data_r4d1dsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4d1d 
_cell.length_a      87.6000 
_cell.length_b      106.9000 
_cell.length_c      106.8000 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97950 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   3.697 
_diffrn_reflns.pdbx_d_res_low    37.893 
_diffrn_reflns.limit_h_max       23 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       28 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       28 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            11192 
_diffrn_reflns.pdbx_number_obs   10722 
# 
_entry.id   4d1d 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4d1d 
_symmetry.space_group_name_H-M   'P 21 21 21' 
_symmetry.Int_Tables_number      19 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'           
2 'X+1/2,  -Y+1/2,  -Z' 
3 '-X,  Y+1/2,  -Z+1/2' 
4 '-X+1/2,  -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    4 o   40.098   1.9148  1641.50  151.947  1650.50  214.886  1632.50  214.886   40.212   2.6998   39.984   2.7159 0.000000 0.000000 
1 1 1    0    0    6 o   18.048   0.8939  331.050   31.902  335.600   45.116  326.500   45.116   18.176   1.2548   17.920   1.2736 0.000000 0.000000 
1 1 1    0    0    8 o   14.752   0.7484  221.383   21.793  232.200   30.773  210.500   30.866   15.126   1.0281   14.378   1.0877 0.000000 0.000000 
1 1 1    0    0   10 o   39.952   1.9142  1632.75  151.192  1707.70  213.671  1557.60  213.965   40.905   2.6369   38.999   2.7755 0.000000 0.000000 
1 1 1    0    0   12 o   1.3765   0.3944   0.7716   1.3194   0.0000   1.7853   1.7000   1.9584   1.1149   0.4999   1.6382   0.6103 0.000000 0.000000 
1 1 1    0    0   14 o   18.738   0.3264  352.900   12.206  367.700   17.262  338.100   17.262   19.134   0.4517   18.342   0.4713 0.000000 0.000000 
1 1 1    0    0   16 o   3.5007   0.5682   9.8639   2.7958   11.800   3.8081   7.6000   4.1178   3.8314   0.6678   3.1699   0.9196 0.000000 0.000000 
1 1 1    0    0   18 o   1.5063   0.4824  -0.1126   2.3999   0.7000   3.1147  -1.3000   3.7651   1.6027   0.6883   1.4099   0.6760 0.000000 0.000000 
1 1 1    0    0   20 o   4.1924   0.5920   13.722   3.5207   10.200   4.6612   18.400   5.3722   3.6386   0.9353   4.7462   0.7261 0.000000 0.000000 
1 1 1    0    0   22 o   3.2243   1.0337   7.7000   5.0889   0.0000   0.0000   7.7000   5.0889   3.2243   1.0337   3.2243   1.0337 0.000000 0.000000 
1 1 1    0    0   24 o   2.1040   0.6608   20.811   4.4914   26.400   5.9838   13.600   6.7974   0.0000   0.6250   4.2080   1.1645 0.000000 0.000000 
1 1 1    0    0   26 o   1.5995   0.5649  -3.9377   3.9292  -6.4000   5.0092   0.0000   6.3346   1.1706   0.6483   2.0283   0.9252 0.000000 0.000000 
1 1 1    0    0   28 o   3.7345   1.2585   11.100   7.6468   0.0000   0.0000   11.100   7.6468   3.7345   1.2585   3.7345   1.2585 0.000000 0.000000 
1 1 1    0    1    5 o   39.191   1.3070  1556.74  101.922  1548.60  144.140  1564.89  144.140   39.087   1.8534   39.296   1.8433 -0.000000 0.000000 
1 1 1    0    1    6 o   12.958   0.4669  169.359   12.026  166.309   16.991  172.421   17.023   12.839   0.6658   13.076   0.6547 -0.000000 0.000000 
1 1 1    0    1    7 o   20.041   0.6847  405.225   27.297  401.400   38.604  409.050   38.604   19.945   0.9731   20.137   0.9636 -0.000000 0.000000 
1 1 1    0    1    8 o   13.588   0.4855  186.241   13.118  185.039   18.552  187.444   18.551   13.544   0.6889   13.633   0.6843 -0.000000 0.000000 
1 1 1    0    1    9 o   10.813   0.4033  117.973   8.6659  116.149   12.240  119.805   12.271   10.728   0.5743   10.898   0.5665 -0.000000 0.000000 
1 1 1    0    1   10 o   15.236   0.5369  234.191   16.265  229.350   22.985  239.046   23.018   15.076   0.7669   15.396   0.7516 -0.000000 0.000000 
1 1 1    0    1   11 o   26.874   0.4195  723.985   22.521  716.504   31.793  731.520   31.906   26.734   0.5953   27.014   0.5912 -0.000000 0.000000 
1 1 1    0    1   12 o   25.790   0.4078  666.931   21.007  668.763   29.787  665.119   29.632   25.825   0.5774   25.754   0.5759 -0.000000 0.000000 
1 1 1    0    1   13 o   14.035   0.3957  198.486   11.060  193.500   15.781  203.300   15.506   13.859   0.5716   14.211   0.5474 -0.000000 0.000000 
1 1 1    0    1   14 o   1.8166   0.3060   9.0900   1.6612   9.5517   2.3269   8.6100   2.3723   0.3901   0.4087   3.2431   0.4557 -0.000000 0.000000 
1 1 1    0    1   15 o   1.7925   0.4395   2.1409   1.6157  -0.3000   2.5374   3.8054   2.0954   1.2967   0.5885   2.2882   0.6530 -0.000000 0.000000 
1 1 1    0    1   16 o   1.5068   0.4553   0.7550   1.9096   0.9000   2.6567   0.6000   2.7466   1.5307   0.6460   1.4829   0.6417 -0.000000 0.000000 
1 1 1    0    1   17 o   2.3838   0.5092   4.6291   2.0160   5.9711   2.5310   2.3000   3.3344   2.7825   0.6631   1.9850   0.7730 -0.000000 0.000000 
1 1 1    0    1   18 o   2.8971   0.5763   6.5500   2.7257   3.2000   3.8547   9.9000   3.8547   2.2407   0.8480   3.5536   0.7807 -0.000000 0.000000 
1 1 1    0    1   19 o   1.6658   0.6757   1.4917   2.7151   0.0000   0.0000   1.4917   2.7151   1.6658   0.6757   1.6658   0.6757 -0.000000 0.000000 
1 1 1    0    1   20 f   1.4175   0.6402   0.0123   2.9739   0.0123   2.9739   0.0000   0.0000   1.4175   0.6402   1.4175   0.6402 -0.000000 0.000000 
1 1 1    0    1   21 o   1.1900   0.6254  -3.6000   4.0238  -3.6000   4.0238   0.0000   0.0000   1.1900   0.6254   1.1900   0.6254 -0.000000 0.000000 
1 1 1    0    1   22 o   2.0551   0.5522   2.7332   2.3231   2.5197   3.4587   2.9087   3.1357   2.0272   0.7882   2.0830   0.7737 -0.000000 0.000000 
1 1 1    0    1   23 o   3.1218   0.7997   7.5778   3.4183   0.0000   0.0000   7.5778   3.4183   3.1218   0.7997   3.1218   0.7997 -0.000000 0.000000 
1 1 1    0    1   24 f   1.6473   0.8037  -2.1000   5.5359  -2.1000   5.5359   0.0000   0.0000   1.6473   0.8037   1.6473   0.8037 -0.000000 0.000000 
1 1 1    0    1   25 o   3.4152   0.5329   9.1071   2.9897   17.346   4.6813   3.4315   3.8853   4.5638   0.6379   2.2666   0.8538 -0.000000 0.000000 
1 1 1    0    1   26 o   2.2889   0.9943   2.3000   6.6414   0.0000   0.0000   2.3000   6.6414   2.2889   0.9943   2.2889   0.9943 -0.000000 0.000000 
1 1 1    0    1   27 o   1.6212   0.5400  -0.2695   3.2800   1.2139   4.1623  -2.7000   5.3278   1.7788   0.7800   1.4635   0.7470 -0.000000 0.000000 
1 1 1    0    1   28 o   2.4033   0.9247   4.3530   4.6890   4.3530   4.6890   0.0000   0.0000   2.4033   0.9247   2.4033   0.9247 -0.000000 0.000000 
1 1 1    0    2    2 o   36.950   1.7763  1401.25  129.873  1410.80  183.668  1391.70  183.668   37.081   2.5028   36.818   2.5214 -0.000000 0.000000 
1 1 1    0    2    3 o   85.045   6.0739  7871.90  1021.00  7871.90  1021.00   0.0000   0.0000   85.045   6.0739   85.045   6.0739 -0.000000 0.000000 
1 1 1    0    2    4 o   70.906   3.5014  5345.81  490.930  5418.30  694.478  5273.40  694.083   71.423   4.9152   70.388   4.9879 -0.000000 0.000000 
1 1 1    0    2    5 o   70.514   2.9250  5149.01  386.128  5058.93  472.676  5329.70  669.451   70.078   3.3906   70.950   4.7671 -0.000000 0.000000 
1 1 1    0    2    6 o   17.442   0.6062  307.229   20.992  327.662   29.670  286.750   29.703   18.032   0.8266   16.851   0.8870 -0.000000 0.000000 
1 1 1    0    2    7 o   28.126   1.1791  807.581   61.681  814.825   75.464  793.000  107.062   28.400   1.3353   27.853   1.9436 -0.000000 0.000000 
1 1 1    0    2    8 o   6.3843   0.2873   41.268   3.6347   41.088   5.1541   41.445   5.1265   6.3699   0.4084   6.3986   0.4043 -0.000000 0.000000 
1 1 1    0    2    9 o   34.357   1.1489  1195.19   78.543  1185.55  111.042  1204.85  111.112   34.216   1.6311   34.498   1.6185 -0.000000 0.000000 
1 1 1    0    2   10 o   5.9183   0.3425   35.466   3.7753   34.893   4.6325   36.600   6.5143   5.8655   0.3991   5.9710   0.5566 -0.000000 0.000000 
1 1 1    0    2   11 o   2.7504   0.4009   6.3387   1.5129   4.7000   2.4348   7.3693   1.9309   2.5058   0.6989   2.9950   0.3929 -0.000000 0.000000 
1 1 1    0    2   12 o   12.099   0.3152  146.873   7.2253  146.387   8.9204  147.800   12.320   12.079   0.3700   12.119   0.5103 -0.000000 0.000000 
1 1 1    0    2   13 o   10.013   0.2421  100.698   4.8345   99.387   6.8247  102.019   6.8494   9.9467   0.3440   10.078   0.3407 -0.000000 0.000000 
1 1 1    0    2   14 o   2.2314   0.7446   3.6000   2.6658   3.6000   2.6658   0.0000   0.0000   2.2314   0.7446   2.2314   0.7446 -0.000000 0.000000 
1 1 1    0    2   15 o   2.4617   0.4259   4.5406   1.4357   4.6703   2.0382   4.4130   2.0227   2.4923   0.5964   2.4311   0.6080 -0.000000 0.000000 
1 1 1    0    2   16 o   2.2140   0.4195   3.6967   1.5300   1.5878   2.0585   6.2997   2.2870   1.6049   0.6146   2.8230   0.5712 -0.000000 0.000000 
1 1 1    0    2   17 f   2.2848   0.3222   21.306   2.7053   21.364   3.3614   21.200   4.5583   4.5695   0.3735   0.0000   0.5250 -0.000000 0.000000 
1 1 1    0    2   18 o   3.1232   0.5193   6.9287   2.1327   9.9000   3.8092   5.5720   2.5739   3.5490   0.7705   2.6975   0.6965 -0.000000 0.000000 
1 1 1    0    2   19 o   1.6485   0.4765   1.0308   1.8578   2.9000   3.1303   0.0145   2.3082   2.0548   0.7692   1.2421   0.5625 -0.000000 0.000000 
1 1 1    0    2   20 o   3.3432   0.4045   9.0491   2.0206   8.6246   2.9048   9.4469   2.8125   3.2807   0.6072   3.4057   0.5346 -0.000000 0.000000 
1 1 1    0    2   21 o   3.2263   0.6649   8.5560   3.5492   11.700   4.6800   4.3000   5.4452   3.8565   0.8796   2.5961   0.9974 -0.000000 0.000000 
1 1 1    0    2   22 o   2.3665   0.5771   4.3639   2.9187   7.3310   3.6256  -1.1000   4.9200   3.0840   0.8489   1.6490   0.7822 -0.000000 0.000000 
1 1 1    0    2   23 o   2.0827   0.5561   2.2251   2.5597  -0.6410   3.4658   5.6647   3.7967   1.4157   0.6642   2.7498   0.8921 -0.000000 0.000000 
1 1 1    0    2   24 f   1.6321   0.7537  -0.4000   4.3157  -0.4000   4.3157   0.0000   0.0000   1.6321   0.7537   1.6321   0.7537 -0.000000 0.000000 
1 1 1    0    2   25 o   2.6461   0.5276   6.1838   2.8872   10.538   3.7138  -0.4690   4.5904   3.6252   0.7177   1.6670   0.7735 -0.000000 0.000000 
1 1 1    0    2   26 o   1.9558   0.8218   1.9000   4.2669   1.9000   4.2669   0.0000   0.0000   1.9558   0.8218   1.9558   0.8218 -0.000000 0.000000 
1 1 1    0    2   27 o   3.2503   1.0292   8.7575   5.0409   0.0000   0.0000   8.7575   5.0409   3.2503   1.0292   3.2503   1.0292 -0.000000 0.000000 
1 1 1    0    2   28 o   1.6497   0.5571  -0.5886   3.5910  -1.7000   5.3483   0.3236   4.8456   1.5647   0.7756   1.7346   0.7999 -0.000000 0.000000 
1 1 1    0    3    3 o   62.293   3.0423  4078.52  374.845  4132.60  530.259  4024.50  529.963   62.732   4.2718   61.854   4.3328 -0.000000 0.000000 
1 1 1    0    3    4 o   63.851   2.7250  4290.21  321.984  4098.00  557.463  4386.44  394.430   62.281   4.5305   65.421   3.0293 -0.000000 0.000000 
1 1 1    0    3    5 o   42.208   1.4068  1807.66  118.147  1827.96  167.085  1787.35  167.085   42.450   1.9778   41.966   2.0011 -0.000000 0.000000 
1 1 1    0    3    6 o   34.053   1.1390  1173.45   77.179  1172.44  109.131  1174.47  109.165   34.038   1.6113   34.067   1.6104 -0.000000 0.000000 
1 1 1    0    3    7 o   16.868   0.5870  287.111   19.674  272.100   27.740  302.303   27.906   16.418   0.8500   17.319   0.8097 -0.000000 0.000000 
1 1 1    0    3    8 o   3.0374   0.3291   6.7162   1.4550   9.6000   2.7321   5.5745   1.7190   3.4388   0.5011   2.6360   0.4269 -0.000000 0.000000 
1 1 1    0    3    9 o   25.514   0.8660  658.870   43.835  712.262   61.940  605.301   62.043   26.570   1.1708   24.459   1.2763 -0.000000 0.000000 
1 1 1    0    3   10 o   49.754   1.6648  2526.74  164.792  2567.43  232.808  2485.88  233.294   50.167   2.3318   49.340   2.3767 -0.000000 0.000000 
1 1 1    0    3   11 o   4.7843   0.2203   23.196   2.0866   22.465   2.9594   23.920   2.9426   4.7071   0.3177   4.8615   0.3054 -0.000000 0.000000 
1 1 1    0    3   12 o   15.023   0.2852  226.342   8.5548  228.889   12.115  223.808   12.081   15.108   0.4016   14.938   0.4051 -0.000000 0.000000 
1 1 1    0    3   13 o   13.118   0.2701  172.773   7.0690  179.030   10.028  166.592   9.9668   13.355   0.3761   12.880   0.3877 -0.000000 0.000000 
1 1 1    0    3   14 o   3.2358   0.2950   9.8017   1.6261   11.925   2.3253   7.7693   2.2750   3.3860   0.3521   3.0855   0.4735 -0.000000 0.000000 
1 1 1    0    3   15 o   5.0073   0.2311   25.080   2.2883   23.614   3.1447   26.730   3.3360   4.8501   0.3276   5.1644   0.3260 -0.000000 0.000000 
1 1 1    0    3   16 o   2.3842   0.5452   4.4285   2.0657   4.9875   2.4621   3.1000   3.7960   2.5611   0.6965   2.2072   0.8389 -0.000000 0.000000 
1 1 1    0    3   17 o   2.7444   0.5666   4.9188   2.4847   9.8000   4.1542   2.2000   3.1004   3.5587   0.8513   1.9300   0.7481 -0.000000 0.000000 
1 1 1    0    3   18 o   2.8431   0.6513   6.0815   2.8756   6.5000   3.6534   5.4000   4.6620   2.9342   0.8704   2.7521   0.9690 -0.000000 0.000000 
1 1 1    0    3   19 o   1.2945   0.4428  -1.0715   2.3198  -0.8000   3.4316  -1.3000   3.1479   1.3637   0.6498   1.2252   0.6016 -0.000000 0.000000 
1 1 1    0    3   20 o   2.2100   0.5557   3.4428   2.1533   3.2000   3.5699   3.5817   2.6996   2.1976   0.8219   2.2223   0.7480 -0.000000 0.000000 
1 1 1    0    3   21 o   1.9748   0.5144   9.7395   2.7831   20.000   4.8484   4.6972   3.3988   1.4152   0.5918   2.5344   0.8414 -0.000000 0.000000 
1 1 1    0    3   23 o   3.0744   1.0779   7.0000   5.7507   7.0000   5.7507   0.0000   0.0000   3.0744   1.0779   3.0744   1.0779 -0.000000 0.000000 
1 1 1    0    3   24 o   2.4866   0.5844   5.3311   3.1359  -2.2000   5.8358   8.3885   3.7184   1.6907   0.8250   3.2824   0.8280 -0.000000 0.000000 
1 1 1    0    3   26 f   2.6148   0.5532   4.5244   3.0200  -1.2408   4.0357   11.861   4.5526   1.4189   0.6894   3.8107   0.8653 -0.000000 0.000000 
1 1 1    0    3   27 o   2.5156   0.6963   4.7716   3.7097   4.8989   4.4965   4.5000   6.5648   2.5133   0.9291   2.5178   1.0372 -0.000000 0.000000 
1 1 1    0    3   28 f   2.5234   0.7084   2.8081   4.1863   10.900   6.9090  -1.8863   5.2624   3.5202   1.1941   1.5266   0.7625 -0.000000 0.000000 
1 1 1    0    4    2 o   20.932   1.0263  446.290   42.489  452.500   60.137  440.100   60.041   21.082   1.4417   20.782   1.4611 -0.000000 0.000000 
1 1 1    0    4    3 o   1.4120   0.4797   1.4000   1.1159   1.4000   1.1159   0.0000   0.0000   1.4120   0.4797   1.4120   0.4797 -0.000000 0.000000 
1 1 1    0    4    4 o   59.572   2.5345  3721.40  279.510  3807.14  342.456  3550.30  483.764   61.022   2.8197   58.123   4.2124 -0.000000 0.000000 
1 1 1    0    4    5 o   45.232   1.5076  2078.38  135.690  2076.21  191.929  2080.55  191.860   45.208   2.1336   45.256   2.1305 -0.000000 0.000000 
1 1 1    0    4    6 f   39.428   1.3163  1575.95  103.270  1582.01  146.080  1569.91  146.011   39.505   1.8583   39.351   1.8648 -0.000000 0.000000 
1 1 1    0    4    7 o   56.481   1.8877  3258.99  212.150  3273.38  300.060  3244.60  299.991   56.609   2.6637   56.353   2.6755 -0.000000 0.000000 
1 1 1    0    4    8 o   8.3121   0.4089   69.448   6.3729   72.300   10.983   68.000   7.8249   8.4220   0.6614   8.2022   0.4808 -0.000000 0.000000 
1 1 1    0    4    9 o   7.0381   0.3083   50.300   4.2794   55.668   6.0383   44.882   6.0658   7.4260   0.4094   6.6503   0.4612 -0.000000 0.000000 
1 1 1    0    4   10 o   10.158   0.2417  103.640   4.8941  108.138   6.9086   99.110   6.9343   10.381   0.3335   9.9353   0.3500 -0.000000 0.000000 
1 1 1    0    4   11 f   7.4495   0.2248   55.895   3.3299   59.087   4.6864   52.640   4.7322   7.6672   0.3067   7.2317   0.3287 -0.000000 0.000000 
1 1 1    0    4   12 o   13.969   0.3511  200.021   9.0784  207.111   11.075  185.500   15.850   14.370   0.3860   13.569   0.5865 -0.000000 0.000000 
1 1 1    0    4   13 o   1.3702   0.3327   0.7901   1.0640  -1.4000   1.4901   3.0688   1.5199   0.7226   0.3801   2.0178   0.5462 -0.000000 0.000000 
1 1 1    0    4   14 o   7.4008   0.2228   59.428   3.2832   57.778   4.6489   61.070   4.6373   7.2882   0.3203   7.5134   0.3098 -0.000000 0.000000 
1 1 1    0    4   15 o   8.5706   0.2755   72.670   4.4114   73.951   5.4000   70.100   7.6491   8.6554   0.3129   8.4858   0.4537 -0.000000 0.000000 
1 1 1    0    4   16 o   6.7042   0.2308   45.441   3.0762   46.821   4.3269   44.030   4.3744   6.8094   0.3193   6.5990   0.3334 -0.000000 0.000000 
1 1 1    0    4   17 o   3.6947   0.5457   10.415   2.8177   8.3000   3.6582   13.500   4.4181   3.2842   0.8139   4.1052   0.7271 -0.000000 0.000000 
1 1 1    0    4   18 o   2.3620   0.3439   24.520   3.0676   28.400   5.7062   22.944   3.6380   0.0000   0.5658   4.7240   0.3912 -0.000000 0.000000 
1 1 1    0    4   19 f   2.3851   0.6467   3.9013   3.2799   5.2000   4.5528   2.5000   4.7291   2.6395   0.9488   2.1308   0.8792 -0.000000 0.000000 
1 1 1    0    4   20 o   2.2176   0.4623   4.2176   2.1325   7.1283   2.6947  -0.6590   3.4880   3.0097   0.6396   1.4255   0.6676 -0.000000 0.000000 
1 1 1    0    4   21 o   2.3693   0.5161   1.1538   2.6095   11.100   4.5714  -3.6534   3.1781   3.7607   0.8850   0.9779   0.5312 -0.000000 0.000000 
1 1 1    0    4   22 o   2.3507   0.6316   3.6792   2.9956   3.3000   4.8937   3.9064   3.7882   2.3370   0.9252   2.3644   0.8602 -0.000000 0.000000 
1 1 1    0    4   23 o   1.8673   0.8060   1.1000   4.3111   1.1000   4.3111   0.0000   0.0000   1.8673   0.8060   1.8673   0.8060 -0.000000 0.000000 
1 1 1    0    4   25 o   1.7555   0.5899  -1.1096   3.9582  -1.5000   5.9521  -0.8000   5.2999   1.7687   0.8489   1.7422   0.8193 -0.000000 0.000000 
1 1 1    0    4   26 o   1.6281   0.5427  -0.5213   3.2874  -1.0338   4.4409   0.1000   4.8895   1.5154   0.7302   1.7408   0.8031 -0.000000 0.000000 
1 1 1    0    4   27 o   1.2057   0.6685  -6.1000   5.3435   0.0000   0.0000  -6.1000   5.3435   1.2057   0.6685   1.2057   0.6685 -0.000000 0.000000 
1 1 1    0    4   28 o   1.7508   0.5940  -0.1374   3.8444   0.4454   4.5462  -1.6000   7.2021   1.6967   0.7787   1.8049   0.8971 -0.000000 0.000000 
1 1 1    0    5    2 o   42.584   2.0505  1868.93  172.762  1892.70  244.175  1845.10  244.469   42.868   2.8778   42.299   2.9218 -0.000000 0.000000 
1 1 1    0    5    3 f   22.880   1.1153  533.488   50.479  536.400   71.532  530.600   71.244   22.943   1.5760   22.816   1.5786 -0.000000 0.000000 
1 1 1    0    5    4 o   48.093   2.3264  2396.56  221.171  2295.60  313.028  2497.20  312.537   47.028   3.3678   49.158   3.2103 -0.000000 0.000000 
1 1 1    0    5    5 o   27.943   1.1583  791.433   60.563  788.132   74.243  798.000  104.704   27.928   1.3362   27.958   1.8924 -0.000000 0.000000 
1 1 1    0    5    6 o   6.8852   0.2999   47.969   4.0925   48.575   5.7598   47.350   5.8161   6.9306   0.4190   6.8398   0.4290 -0.000000 0.000000 
1 1 1    0    5    7 o   14.948   0.5288  225.423   15.715  230.766   22.225  220.080   22.225   15.128   0.7386   14.768   0.7570 -0.000000 0.000000 
1 1 1    0    5    8 o   1.5830   0.3090   10.577   1.8390   14.900   3.0660   8.1478   2.2984   0.0000   0.4171   3.1660   0.4561 -0.000000 0.000000 
1 1 1    0    5    9 o   34.962   1.1698  1238.82   81.378  1247.59  115.069  1230.05  115.104   35.088   1.6480   34.836   1.6607 -0.000000 0.000000 
1 1 1    0    5   10 o   14.494   0.3461  211.900   9.3961  213.789   11.497  208.100   16.307   14.602   0.3943   14.385   0.5688 -0.000000 0.000000 
1 1 1    0    5   11 o   27.211   0.4297  742.884   23.347  758.614   32.805  726.740   33.234   27.504   0.5970   26.917   0.6181 -0.000000 0.000000 
1 1 1    0    5   12 o   8.9026   0.2817   75.345   4.7176   67.211   5.6769   93.500   8.4813   8.1725   0.3488   9.6326   0.4424 -0.000000 0.000000 
1 1 1    0    5   13 o   6.6956   0.2158   45.124   2.8729   43.498   3.9512   46.948   4.1847   6.5676   0.3023   6.8237   0.3081 -0.000000 0.000000 
1 1 1    0    5   14 o   4.6632   0.2958   20.568   2.5176   18.635   2.9879   25.300   4.6748   4.3026   0.3527   5.0237   0.4750 -0.000000 0.000000 
1 1 1    0    5   15 f   9.3235   0.2381   88.633   4.4254   88.770   6.1682   88.488   6.3528   9.3338   0.3314   9.3132   0.3421 -0.000000 0.000000 
1 1 1    0    5   16 o   2.3552   0.6087   3.3260   2.6549   5.6000   4.3744   2.0000   3.3404   2.7933   0.9496   1.9170   0.7619 -0.000000 0.000000 
1 1 1    0    5   17 o   4.3558   0.3472   17.834   2.5880   18.709   3.2846   16.400   4.2029   4.2638   0.3928   4.4479   0.5725 -0.000000 0.000000 
1 1 1    0    5   18 o   2.4311   0.5331   4.4116   1.9520   5.3952   2.8554   3.5486   2.6745   2.6579   0.7637   2.2042   0.7439 -0.000000 0.000000 
1 1 1    0    5   19 o   2.9232   0.6846   6.0680   3.1879   9.2000   5.2156   4.2000   4.0280   3.4231   1.0445   2.4233   0.8851 -0.000000 0.000000 
1 1 1    0    5   20 o   3.0492   0.6297   7.2594   3.0729   10.300   4.3046   4.1000   4.3880   3.6296   0.8645   2.4687   0.9159 -0.000000 0.000000 
1 1 1    0    5   21 o   2.0295   0.5623   2.3191   2.4363   3.2000   4.0182   1.8069   3.0637   2.2420   0.8587   1.8170   0.7263 -0.000000 0.000000 
1 1 1    0    5   22 o   3.4927   0.6083   8.2727   3.3292   17.800   5.8031   3.5988   4.0645   4.6671   0.8472   2.3184   0.8732 -0.000000 0.000000 
1 1 1    0    5   23 f   2.3333   0.5685   1.7615   2.9232   9.6000   4.6806  -3.2511   3.7430   3.5143   0.9630   1.1523   0.6045 -0.000000 0.000000 
1 1 1    0    5   24 f   2.5737   1.0038   4.2000   5.6337   0.0000   0.0000   4.2000   5.6337   2.5737   1.0038   2.5737   1.0038 -0.000000 0.000000 
1 1 1    0    5   25 o   3.5793   0.7172   11.585   3.8424   12.849   4.3842   7.4000   7.9791   3.9783   0.7652   3.1803   1.2133 -0.000000 0.000000 
1 1 1    0    5   28 o   1.6082   0.7945  -1.4000   5.5682  -1.4000   5.5682   0.0000   0.0000   1.6082   0.7945   1.6082   0.7945 -0.000000 0.000000 
1 1 1    0    6    2 f   13.680   0.9984  190.500   26.983  190.500   26.983   0.0000   0.0000   13.680   0.9984   13.680   0.9984 -0.000000 0.000000 
1 1 1    0    6    3 o   24.770   1.2017  625.755   58.889  621.400   83.330  630.100   83.234   24.681   1.7069   24.860   1.6921 -0.000000 0.000000 
1 1 1    0    6    4 o   16.643   0.8312  281.900   27.351  282.000   38.727  281.800   38.633   16.646   1.1768   16.641   1.1742 -0.000000 0.000000 
1 1 1    0    6    5 f   30.991   1.4985  983.516   91.762  931.800  129.918  1035.00  129.626   30.146   2.1811   31.837   2.0554 -0.000000 0.000000 
1 1 1    0    6    6 f   9.3031   0.4878   92.956   8.1590  102.269   10.055   75.000   13.961   10.073   0.5019   8.5333   0.8365 -0.000000 0.000000 
1 1 1    0    6    7 o   2.4336   0.3431   4.7821   1.1828   5.9505   1.6477   3.5400   1.6989   2.7021   0.3800   2.1651   0.5715 -0.000000 0.000000 
1 1 1    0    6    8 o   10.952   0.4108  121.064   8.9390  123.728   12.641  118.400   12.642   11.075   0.5743   10.829   0.5876 -0.000000 0.000000 
1 1 1    0    6    9 o   55.393   1.1282  3097.16  124.739  3128.00  175.807  3065.90  177.015   55.676   1.5817   55.111   1.6091 -0.000000 0.000000 
1 1 1    0    6   10 o   12.878   0.2681  166.433   6.8881  172.232   9.7219  160.587   9.7606   13.105   0.3716   12.651   0.3866 -0.000000 0.000000 
1 1 1    0    6   11 o   34.259   0.5188  1178.66   35.503  1206.54   50.125  1150.59   50.293   34.668   0.7237   33.849   0.7437 -0.000000 0.000000 
1 1 1    0    6   12 o   22.129   0.3678  491.861   16.255  490.462   22.872  493.289   23.107   22.097   0.5182   22.160   0.5220 -0.000000 0.000000 
1 1 1    0    6   13 o   2.5879   0.5566   4.9056   1.9479   5.4000   3.8525   4.7359   2.2577   2.6923   0.8955   2.4836   0.6611 -0.000000 0.000000 
1 1 1    0    6   14 o   7.8758   0.2796   61.511   4.0312   61.255   4.8313   62.100   7.3137   7.8400   0.3092   7.9115   0.4659 -0.000000 0.000000 
1 1 1    0    6   15 o   2.4512   0.4909   5.0849   2.1947   1.3000   3.3958   7.7998   2.8760   1.7612   0.7364   3.1412   0.6494 -0.000000 0.000000 
1 1 1    0    6   16 o   1.3323   0.5167   10.669   2.3310   12.714   2.7129   4.9000   4.5559   0.0000   0.4024   2.6645   0.9518 -0.000000 0.000000 
1 1 1    0    6   17 o   3.3595   0.8493   8.7000   3.9035   8.7000   3.9035   0.0000   0.0000   3.3595   0.8493   3.3595   0.8493 -0.000000 0.000000 
1 1 1    0    6   18 o   2.7920   0.6215   6.0766   2.3776   6.1759   2.6134   5.6000   5.7275   2.8058   0.6801   2.7782   1.0403 -0.000000 0.000000 
1 1 1    0    6   19 o   2.3484   0.5440   4.2688   2.1062   5.0776   2.6744   2.9483   3.4175   2.5811   0.7382   2.1156   0.7993 -0.000000 0.000000 
1 1 1    0    6   20 o   2.1083   0.5627   3.3197   2.6138   4.9205   2.9749  -2.1000   5.4739   2.5677   0.7896   1.6489   0.8020 -0.000000 0.000000 
1 1 1    0    6   21 o   3.0323   0.5573   7.8719   2.7691   11.128   3.6847   3.6462   4.1975   3.7167   0.6758   2.3479   0.8863 -0.000000 0.000000 
1 1 1    0    6   22 o   1.7910   0.5355   0.8522   2.6282  -1.1100   3.5677   3.1807   3.8863   1.3679   0.6569   2.2140   0.8459 -0.000000 0.000000 
1 1 1    0    6   23 o   3.3110   0.7203   9.4046   4.5147   2.0000   7.2011   14.200   5.7951   2.3962   1.0380   4.2258   0.9989 -0.000000 0.000000 
1 1 1    0    6   24 o   1.6031   0.7055   0.4951   3.4289   0.4951   3.4289   0.0000   0.0000   1.6031   0.7055   1.6031   0.7055 -0.000000 0.000000 
1 1 1    0    6   25 o   1.4244   0.5314  -4.6000   3.9646  -4.6000   6.6562  -4.6000   4.9357   1.5766   0.8180   1.2722   0.6787 -0.000000 0.000000 
1 1 1    0    6   26 o   2.2229   0.8084   3.7268   3.3439   3.7268   3.3439   0.0000   0.0000   2.2229   0.8084   2.2229   0.8084 -0.000000 0.000000 
1 1 1    0    6   27 o   3.2471   0.7633   7.9706   3.6527   11.100   6.8547   6.7296   4.3166   3.6009   1.1950   2.8934   0.9501 -0.000000 0.000000 
1 1 1    0    6   28 o   2.8878   0.7935   7.0661   5.4288   0.7000   7.9609   12.600   7.4224   2.0728   0.9887   3.7028   1.2414 -0.000000 0.000000 
1 1 1    0    7    2 o   20.199   1.4109  415.600   56.361  415.600   56.361   0.0000   0.0000   20.199   1.4109   20.199   1.4109 -0.000000 0.000000 
1 1 1    0    7    3 o   8.8410   0.5044   79.900   8.7579   86.400   12.386   73.400   12.386   9.2162   0.6805   8.4658   0.7448 -0.000000 0.000000 
1 1 1    0    7    4 o   8.1908   0.4758   68.498   7.6731   68.700   10.893   68.300   10.810   8.2026   0.6745   8.1790   0.6713 -0.000000 0.000000 
1 1 1    0    7    5 o   14.256   0.7311  206.971   20.577  197.800   29.054  216.200   29.147   13.929   1.0569   14.584   1.0104 -0.000000 0.000000 
1 1 1    0    7    6 o   30.321   1.4690  941.539   88.026  897.100  124.682  985.700  124.293   29.578   2.1332   31.063   2.0203 -0.000000 0.000000 
1 1 1    0    7    7 o   20.125   0.8826  419.297   32.748  434.971   40.120  388.000   56.691   20.765   0.9709   19.484   1.4742 -0.000000 0.000000 
1 1 1    0    7    8 o   24.827   1.2157  631.471   59.442  692.800   84.015  570.000   84.112   26.083   1.6250   23.572   1.8087 -0.000000 0.000000 
1 1 1    0    7    9 o   33.108   0.5030  1099.46   33.265  1126.20   47.124  1072.91   46.963   33.511   0.7038   32.706   0.7187 -0.000000 0.000000 
1 1 1    0    7   10 f   12.494   0.2675  156.613   6.6694  158.514   9.4543  154.730   9.4099   12.570   0.3768   12.418   0.3797 -0.000000 0.000000 
1 1 1    0    7   11 o   10.330   0.2498  107.311   5.1358  115.015   7.2631   99.607   7.2631   10.704   0.3401   9.9553   0.3659 -0.000000 0.000000 
1 1 1    0    7   12 o   9.0974   0.2183   83.262   3.9555   88.815   5.6155   77.794   5.5725   9.4011   0.2993   8.7937   0.3178 -0.000000 0.000000 
1 1 1    0    7   13 o   27.252   0.3784  701.339   20.518  639.900   27.563  777.700   30.728   25.916   0.5323   28.589   0.5378 -0.000000 0.000000 
1 1 1    0    7   14 o   4.0289   0.2430   12.223   1.9055   14.760   2.7095   9.7416   2.6803   4.3532   0.3150   3.7047   0.3702 -0.000000 0.000000 
1 1 1    0    7   15 o   7.5165   0.2413   57.637   3.5706   64.557   4.9293   49.998   5.1793   8.0055   0.3089   7.0274   0.3709 -0.000000 0.000000 
1 1 1    0    7   16 o   3.6380   0.3700   10.704   2.1097   10.204   2.7267   11.451   3.3299   3.5230   0.4760   3.7529   0.5665 -0.000000 0.000000 
1 1 1    0    7   17 o   2.3597   0.5931   4.2361   2.3722   4.7378   2.6361   2.1000   5.4391   2.5081   0.7382   2.2112   0.9285 -0.000000 0.000000 
1 1 1    0    7   18 o   1.6790   0.4988   1.2668   2.2309   1.8096   3.0165   0.6116   3.3144   1.7805   0.7167   1.5776   0.6940 -0.000000 0.000000 
1 1 1    0    7   19 f   3.3832   0.5637   8.9610   2.6166   8.9885   3.5948   8.9300   3.8160   3.3832   0.7699   3.3833   0.8237 -0.000000 0.000000 
1 1 1    0    7   20 o   2.6001   0.6534   5.1263   2.9871   5.8611   3.4265   2.8000   6.0970   2.7925   0.8459   2.4077   0.9960 -0.000000 0.000000 
1 1 1    0    7   21 o   1.0263   0.5176   8.8177   3.2058   2.5970   3.5397   37.200   7.5609   2.0527   0.7977   0.0000   0.6597 -0.000000 0.000000 
1 1 1    0    7   22 o   2.0013   0.5932   1.5630   3.1172   3.2000   4.6947   0.2723   4.1688   2.2991   0.9079   1.7034   0.7638 -0.000000 0.000000 
1 1 1    0    7   23 o   3.9704   1.0193   12.400   5.5420   12.400   5.5420   0.0000   0.0000   3.9704   1.0193   3.9704   1.0193 -0.000000 0.000000 
1 1 1    0    7   24 f   3.7483   0.7925   9.4457   3.5676   8.4234   3.9478   14.000   8.3326   3.2907   0.8730   4.2059   1.3230 -0.000000 0.000000 
1 1 1    0    7   25 o   1.9267   0.9221  -1.1000   6.9766   0.0000   0.0000  -1.1000   6.9766   1.9267   0.9221   1.9267   0.9221 -0.000000 0.000000 
1 1 1    0    7   26 o   3.7013   0.7610   11.232   3.8683   10.247   4.8269   13.000   6.4673   3.5136   0.9862   3.8891   1.1592 -0.000000 0.000000 
1 1 1    0    7   27 f   2.3662   0.8481   4.3000   3.6282   4.3000   3.6282   0.0000   0.0000   2.3662   0.8481   2.3662   0.8481 -0.000000 0.000000 
1 1 1    0    7   28 f   2.0859   0.6160   2.7748   2.8419   2.7206   3.1652   3.0000   6.4555   1.9490   0.7557   2.2228   0.9730 -0.000000 0.000000 
1 1 1    0    8    3 o   17.294   1.2128  304.400   41.475  304.400   41.475   0.0000   0.0000   17.294   1.2128   17.294   1.2128 -0.000000 0.000000 
1 1 1    0    8    4 f   34.281   1.6528  1205.40  112.092  1226.70  158.522  1184.10  158.522   34.596   2.3148   33.966   2.3597 -0.000000 0.000000 
1 1 1    0    8    5 o   40.406   1.9504  1683.30  155.893  1645.90  220.614  1720.60  220.320   39.937   2.7934   40.876   2.7227 -0.000000 0.000000 
1 1 1    0    8    6 f   7.1278   0.4469   52.050   6.2540   50.700   8.8445   53.400   8.8445   7.0307   0.6413   7.2249   0.6227 -0.000000 0.000000 
1 1 1    0    8    8 o   23.059   0.4803  547.921   20.619  575.933   25.369  493.400   35.393   23.971   0.5297   22.148   0.8014 -0.000000 0.000000 
1 1 1    0    8    9 o   9.0564   0.3107   85.255   5.1565   89.937   6.2944   75.700   8.9916   9.4640   0.3335   8.6488   0.5242 -0.000000 0.000000 
1 1 1    0    8   10 o   28.155   0.4428  795.855   24.897  818.286   35.280  773.601   35.141   28.552   0.6185   27.757   0.6337 -0.000000 0.000000 
1 1 1    0    8   11 o   2.1310   0.4374   3.4307   1.3305   3.6826   1.7398   3.0760   2.0648   2.2039   0.5757   2.0582   0.6586 -0.000000 0.000000 
1 1 1    0    8   12 o   1.6249   0.7169   0.7000   3.5578   0.7000   3.5578   0.0000   0.0000   1.6249   0.7169   1.6249   0.7169 -0.000000 0.000000 
1 1 1    0    8   13 o   3.4775   0.6212   9.0466   3.0355   7.1000   4.5564   10.600   4.0703   3.2079   0.9760   3.7471   0.7689 -0.000000 0.000000 
1 1 1    0    8   14 o   5.3474   0.2609   29.194   2.7589   29.384   3.9585   29.014   3.8471   5.3633   0.3732   5.3315   0.3647 -0.000000 0.000000 
1 1 1    0    8   15 o   5.0087   0.3125   24.088   2.8832   21.287   3.4401   30.700   5.2860   4.5581   0.3836   5.4593   0.4934 -0.000000 0.000000 
1 1 1    0    8   16 o   5.9066   0.2615   35.428   3.0608   35.010   4.2846   35.864   4.3739   5.8710   0.3682   5.9422   0.3714 -0.000000 0.000000 
1 1 1    0    8   17 o   6.3047   0.2641   41.198   3.2416   44.755   4.3278   36.652   4.8926   6.6377   0.3278   5.9718   0.4142 -0.000000 0.000000 
1 1 1    0    8   18 o   4.7083   0.3838   21.114   3.2066   19.400   4.7751   22.521   4.3275   4.7861   0.5997   4.6305   0.4790 -0.000000 0.000000 
1 1 1    0    8   19 o   2.3120   0.8187   3.7526   3.3443   3.7526   3.3443   0.0000   0.0000   2.3120   0.8187   2.3120   0.8187 -0.000000 0.000000 
1 1 1    0    8   20 o   1.8193   0.5435   1.3427   2.6159   1.7469   3.2908   0.6489   4.3114   1.8385   0.7448   1.8001   0.7917 -0.000000 0.000000 
1 1 1    0    8   21 o   3.0382   0.7854   5.3200   4.2433   2.8000   5.0590   11.300   7.7932   2.2635   0.9205   3.8129   1.2729 -0.000000 0.000000 
1 1 1    0    8   22 o   3.1240   0.6217   7.9596   2.8709   9.2413   3.6511   5.8833   4.6469   3.4217   0.7720   2.8263   0.9748 -0.000000 0.000000 
1 1 1    0    8   23 o   3.4938   0.7167   9.9554   4.1823   4.8000   6.0910   14.554   5.7529   2.7138   1.0500   4.2739   0.9758 -0.000000 0.000000 
1 1 1    0    8   24 o   1.9193   0.5772   1.5392   3.0217   2.3370   3.8268   0.2181   4.9245   2.0213   0.8101   1.8174   0.8223 -0.000000 0.000000 
1 1 1    0    8   25 o   2.6139   0.6797   4.2241   3.7824   10.100   5.7365  -0.2953   5.0310   3.5139   1.0975   1.7139   0.8023 -0.000000 0.000000 
1 1 1    0    8   26 f   1.9949   0.6270   1.4253   3.3842   1.0950   3.8694   2.5000   6.9803   1.7237   0.7539   2.2662   1.0020 -0.000000 0.000000 
1 1 1    0    8   27 o   4.2052   0.8989   15.020   5.2840   15.020   5.2840   0.0000   0.0000   4.2052   0.8989   4.2052   0.8989 -0.000000 0.000000 
1 1 1    0    9    3 o   38.213   2.6102  1502.80  197.352  1502.80  197.352   0.0000   0.0000   38.213   2.6102   38.213   2.6102 -0.000000 0.000000 
1 1 1    0    9    4 o   9.6696   0.5372   95.365   10.240   94.100   14.568   96.600   14.395   9.6025   0.7700   9.7367   0.7494 -0.000000 0.000000 
1 1 1    0    9    5 o   11.587   0.6191  136.874   14.148  142.100   19.963  131.600   20.053   11.818   0.8549   11.356   0.8957 -0.000000 0.000000 
1 1 1    0    9    6 o   23.986   0.7834  578.100   37.491  578.100   37.491   0.0000   0.0000   23.986   0.7834   23.986   0.7834 -0.000000 0.000000 
1 1 1    0    9    7 o   14.486   0.3987  211.010   11.507  204.100   16.227  218.000   16.320   14.245   0.5717   14.726   0.5559 -0.000000 0.000000 
1 1 1    0    9    8 o   14.759   0.4141  219.298   12.166  214.600   17.492  223.700   16.931   14.602   0.6013   14.915   0.5695 -0.000000 0.000000 
1 1 1    0    9    9 o   14.339   0.3536  207.498   9.5580  209.305   11.771  204.000   16.376   14.443   0.4082   14.234   0.5774 -0.000000 0.000000 
1 1 1    0    9   10 o   8.0474   0.3256   65.498   5.1988   64.200   7.2149   66.900   7.4976   7.9646   0.4564   8.1302   0.4646 -0.000000 0.000000 
1 1 1    0    9   11 o   10.180   0.2700  103.218   5.1363  100.382   6.2196  109.300   9.1080   9.9811   0.3123   10.379   0.4406 -0.000000 0.000000 
1 1 1    0    9   12 o   2.3578   0.4762   4.1024   1.6508   5.0408   2.2697   3.0485   2.4052   2.5990   0.6380   2.1166   0.7071 -0.000000 0.000000 
1 1 1    0    9   13 f   3.4763   0.3404   12.204   2.1398   12.437   3.0152   11.967   3.0372   3.1897   0.4715   3.7629   0.4911 -0.000000 0.000000 
1 1 1    0    9   14 o   5.8015   0.2600   34.199   2.9875   33.715   4.2626   34.666   4.1883   5.7592   0.3737   5.8438   0.3615 -0.000000 0.000000 
1 1 1    0    9   15 o   1.9027   0.5752   0.5017   2.3801   3.6000   5.4805  -0.2184   2.6422   2.5002   0.9836   1.3052   0.5964 -0.000000 0.000000 
1 1 1    0    9   16 o   4.5666   0.5211   16.052   3.5215   13.200   4.3604   21.400   5.9715   4.0481   0.7334   5.0851   0.7404 -0.000000 0.000000 
1 1 1    0    9   17 o   3.7338   0.3413   17.543   2.6249   19.537   3.6767   15.470   3.7487   4.3137   0.4364   3.1538   0.5248 -0.000000 0.000000 
1 1 1    0    9   18 o   2.1725   0.5774   3.3898   2.5050   4.2376   2.9157   1.0000   4.8953   2.3962   0.7815   1.9488   0.8501 -0.000000 0.000000 
1 1 1    0    9   19 o   3.0308   0.6659   6.9318   3.0179   6.2000   4.3725   7.5976   4.1705   2.8981   0.9555   3.1634   0.9278 -0.000000 0.000000 
1 1 1    0    9   20 o   3.5537   0.9323   9.8405   4.5443   0.0000   0.0000   9.8405   4.5443   3.5537   0.9323   3.5537   0.9323 -0.000000 0.000000 
1 1 1    0    9   21 o   3.2809   0.7149   9.1859   4.0136   4.4000   6.6720   11.900   5.0244   2.6827   1.0721   3.8790   0.9460 -0.000000 0.000000 
1 1 1    0    9   22 f   1.8649   0.8076   1.0324   4.3551   0.0000   0.0000   1.0324   4.3551   1.8649   0.8076   1.8649   0.8076 -0.000000 0.000000 
1 1 1    0    9   23 o   3.0723   0.7661   6.2006   4.3633   11.500   6.8303   2.5472   5.6713   3.8475   1.1975   2.2970   0.9557 -0.000000 0.000000 
1 1 1    0    9   24 o   2.2779   0.9846   2.1000   6.4517   0.0000   0.0000   2.1000   6.4517   2.2779   0.9846   2.2779   0.9846 -0.000000 0.000000 
1 1 1    0    9   25 o   2.1376   0.6641   1.7036   4.4589   5.2000   5.8612  -3.1000   6.8701   2.6094   1.0212   1.6657   0.8494 -0.000000 0.000000 
1 1 1    0    9   26 o   5.0237   0.8076   21.792   6.2138   0.0000   0.0000   21.792   6.2138   5.0237   0.8076   5.0237   0.8076 -0.000000 0.000000 
1 1 1    0    9   27 o   1.6288   0.8041  -1.3663   5.6953   0.0000   0.0000  -1.3663   5.6953   1.6288   0.8041   1.6288   0.8041 -0.000000 0.000000 
1 1 1    0   10    3 o   13.895   1.0113  196.600   27.760  196.600   27.760   0.0000   0.0000   13.895   1.0113   13.895   1.0113 -0.000000 0.000000 
1 1 1    0   10    4 o   42.453   1.2396  1814.20  105.047   0.0000   0.0000  1814.20  105.047   42.453   1.2396   42.453   1.2396 -0.000000 0.000000 
1 1 1    0   10    5 o   8.8792   0.3549   79.651   6.2568   79.500   8.8869   79.800   8.8104   8.8702   0.5047   8.8881   0.4992 -0.000000 0.000000 
1 1 1    0   10    6 o   10.484   0.3596  110.800   7.4971  114.300   10.602  107.300   10.602   10.652   0.5002   10.315   0.5169 -0.000000 0.000000 
1 1 1    0   10    7 o   25.704   0.5861  665.336   30.024  632.600   42.682  697.400   42.242   25.071   0.8535   26.337   0.8037 -0.000000 0.000000 
1 1 1    0   10    8 o   6.7668   0.3262   46.482   4.3653   48.200   6.2072   44.800   6.1403   6.8936   0.4548   6.6399   0.4677 -0.000000 0.000000 
1 1 1    0   10    9 f   22.761   0.3696  520.675   16.795  511.600   24.060  529.300   23.454   22.565   0.5338   22.957   0.5114 -0.000000 0.000000 
1 1 1    0   10   10 o   4.2377   0.3973   17.653   2.4819   19.664   3.0237   13.500   4.3450   4.3832   0.3501   4.0923   0.7134 -0.000000 0.000000 
1 1 1    0   10   11 o   7.0450   0.2662   47.262   3.5004   43.823   4.2069   55.000   6.3105   6.6347   0.3187   7.4553   0.4264 -0.000000 0.000000 
1 1 1    0   10   12 o   5.8828   0.3498   31.205   4.0025   38.200   6.1280   26.000   5.2857   6.4488   0.4813   5.3168   0.5077 -0.000000 0.000000 
1 1 1    0   10   13 o   3.3161   0.5477   9.1704   2.4373   10.026   2.9423   7.3000   4.3510   3.5116   0.5376   3.1205   0.9543 -0.000000 0.000000 
1 1 1    0   10   14 o   2.3924   0.5577   4.1267   2.0948   4.0712   2.7780   4.2000   3.1895   2.3643   0.7634   2.4206   0.8134 -0.000000 0.000000 
1 1 1    0   10   15 o   4.3948   0.4647   14.965   2.9763   13.644   3.5324   18.200   5.5260   4.0592   0.5293   4.7303   0.7640 -0.000000 0.000000 
1 1 1    0   10   16 o   2.5779   0.3153   23.409   2.8579   27.395   4.0265   19.362   4.0569   5.1558   0.3958   0.0000   0.4910 -0.000000 0.000000 
1 1 1    0   10   17 f   2.6212   0.6596   4.9624   3.4921   8.4000   4.7723   1.0000   5.1237   3.2857   0.9987   1.9568   0.8618 -0.000000 0.000000 
1 1 1    0   10   18 o   5.0470   0.3859   24.303   3.3171   25.992   4.1988   21.500   5.4107   5.0257   0.4247   5.0683   0.6444 -0.000000 0.000000 
1 1 1    0   10   19 o   2.7240   0.8837   5.5039   3.7250   5.5039   3.7250   0.0000   0.0000   2.7240   0.8837   2.7240   0.8837 -0.000000 0.000000 
1 1 1    0   10   20 o   3.4220   0.6820   10.399   3.2109   11.080   3.5094   6.9000   7.9563   3.6955   0.6347   3.1484   1.2073 -0.000000 0.000000 
1 1 1    0   10   21 o   2.0726   0.6954  -1.9729   5.5366  -5.3000   7.6941   1.6000   7.9731   1.7168   0.8858   2.4285   1.0723 -0.000000 0.000000 
1 1 1    0   10   23 f   3.3455   0.7722   7.5413   3.6800   6.0438   4.3057   11.600   7.0884   2.8409   0.9465   3.8500   1.2205 -0.000000 0.000000 
1 1 1    0   10   24 o   2.4255   0.6117   4.5438   3.1070   7.3684   3.9984   0.2388   4.9362   3.0615   0.9112   1.7895   0.8165 -0.000000 0.000000 
1 1 1    0   10   25 o   3.7319   0.8519   10.045   4.2023   8.0897   4.7420   17.200   9.0698   3.1323   0.9983   4.3316   1.3806 -0.000000 0.000000 
1 1 1    0   10   26 o   3.9214   0.7739   14.564   4.6717   10.200   8.1017   16.739   5.7181   3.4026   1.2509   4.4403   0.9117 -0.000000 0.000000 
1 1 1    0   10   27 o   2.6345   1.0935   5.7000   7.3920   0.0000   0.0000   5.7000   7.3920   2.6345   1.0935   2.6345   1.0935 -0.000000 0.000000 
1 1 1    0   11    3 o   7.8245   0.4617   61.900   7.1670   61.900   7.1670   0.0000   0.0000   7.8245   0.4617   7.8245   0.4617 -0.000000 0.000000 
1 1 1    0   11    4 f   12.204   0.5234  149.900   12.721  149.900   12.721   0.0000   0.0000   12.204   0.5234   12.204   0.5234 -0.000000 0.000000 
1 1 1    0   11    5 o   41.939   0.8798  1773.51   73.635  1804.60  105.336  1743.80  102.976   42.298   1.2476   41.580   1.2408 -0.000000 0.000000 
1 1 1    0   11    6 o   7.2667   0.3268   53.464   4.7007   54.200   6.8257   52.800   6.4830   7.3129   0.4712   7.2204   0.4530 -0.000000 0.000000 
1 1 1    0   11    7 o   5.7271   0.3382   33.508   3.7947   37.500   5.4680   29.800   5.2704   6.0682   0.4565   5.3859   0.4991 -0.000000 0.000000 
1 1 1    0   11    8 o   6.1821   0.3312   38.545   4.0136   33.500   5.3758   44.900   6.0332   5.7201   0.4776   6.6441   0.4591 -0.000000 0.000000 
1 1 1    0   11    9 o   12.624   0.3201  161.715   8.0447  157.900   11.644  165.200   11.127   12.475   0.4682   12.773   0.4367 -0.000000 0.000000 
1 1 1    0   11   10 o   2.9845   0.3824   31.351   4.1361   35.400   5.8136   27.200   5.8857   5.9691   0.4948   0.0000   0.5832 -0.000000 0.000000 
1 1 1    0   11   11 f   6.9263   0.3366   45.995   4.5896   50.800   6.9090   42.200   6.1403   7.2547   0.4810   6.5978   0.4708 -0.000000 0.000000 
1 1 1    0   11   12 o   3.6209   0.6777   10.078   3.3775   11.200   4.9488   9.1000   4.6211   3.7947   0.9532   3.4471   0.9635 -0.000000 0.000000 
1 1 1    0   11   13 o   7.3260   0.2988   54.721   4.0713   55.277   4.9794   53.600   7.0715   7.4016   0.3380   7.2504   0.4929 -0.000000 0.000000 
1 1 1    0   11   14 o   2.2129   0.3110   18.057   2.4746   20.133   3.4301   15.804   3.5735   4.4258   0.3947   0.0000   0.4806 -0.000000 0.000000 
1 1 1    0   11   15 o   3.6069   0.4761   10.558   2.4797   12.275   3.5149   8.8567   3.4989   3.8639   0.5795   3.3499   0.7556 -0.000000 0.000000 
1 1 1    0   11   16 o   1.7347   0.5116   1.3205   2.3660   2.7544   3.2142  -0.3757   3.4957   2.0259   0.7712   1.4434   0.6724 -0.000000 0.000000 
1 1 1    0   11   17 o   7.6959   0.2401   59.863   3.6552   59.427   4.8907   60.414   5.5014   7.6690   0.3201   7.7228   0.3579 -0.000000 0.000000 
1 1 1    0   11   18 o   1.6245   0.7132   0.4971   3.4868   0.0000   0.0000   0.4971   3.4868   1.6245   0.7132   1.6245   0.7132 -0.000000 0.000000 
1 1 1    0   11   19 o   7.0673   0.2800   51.241   3.8959   55.184   5.3326   46.728   5.7056   7.3737   0.3636   6.7608   0.4258 -0.000000 0.000000 
1 1 1    0   11   21 o   2.7203   0.7073   4.9645   3.6265   3.7000   4.7129   6.8000   5.6783   2.4003   0.9256   3.0403   1.0697 -0.000000 0.000000 
1 1 1    0   11   22 o   2.8845   0.8145   5.1412   5.4308   5.3000   7.9161   5.0000   7.4645   2.9229   1.1679   2.8461   1.1355 -0.000000 0.000000 
1 1 1    0   11   23 o   5.2359   1.0922   22.700   8.0436   0.0000   0.0000   22.700   8.0436   5.2359   1.0922   5.2359   1.0922 -0.000000 0.000000 
1 1 1    0   11   24 o   2.0765   0.6771   0.9000   4.5839   0.9000   5.4881   0.9000   8.3359   1.9254   0.8697   2.2277   1.0379 -0.000000 0.000000 
1 1 1    0   11   25 o   3.6042   0.7134   9.8437   3.5503   7.1753   4.3564   15.121   6.1262   2.9798   0.9564   4.2286   1.0588 -0.000000 0.000000 
1 1 1    0   11   26 o   2.7620   0.7552   6.2358   4.4848   7.8000   6.4143   4.7397   6.2729   3.0148   1.1114   2.5092   1.0229 -0.000000 0.000000 
1 1 1    0   12    3 o   33.088   1.0197  1103.00   67.335  1103.00   67.335   0.0000   0.0000   33.088   1.0197   33.088   1.0197 -0.000000 0.000000 
1 1 1    0   12    4 o   1.8226   0.7294   1.7000   3.0945   1.7000   3.0945   0.0000   0.0000   1.8226   0.7294   1.8226   0.7294 -0.000000 0.000000 
1 1 1    0   12    5 o   18.280   0.4613  336.380   16.812  345.900   23.928  327.100   23.626   18.538   0.6472   18.023   0.6574 -0.000000 0.000000 
1 1 1    0   12    6 o   3.4195   0.5327   11.782   2.8538   7.3000   4.0738   16.100   3.9989   3.1301   0.9167   3.7089   0.5430 -0.000000 0.000000 
1 1 1    0   12    7 o   1.7855   0.7111   1.7000   2.9187   1.7000   2.9187   0.0000   0.0000   1.7855   0.7111   1.7855   0.7111 -0.000000 0.000000 
1 1 1    0   12    8 o   9.3450   0.3119   90.217   5.7890   86.800   8.3364   93.400   8.0451   9.1620   0.4575   9.5280   0.4241 -0.000000 0.000000 
1 1 1    0   12    9 o   12.666   0.3151  158.250   7.9587  160.400   11.255  156.100   11.255   12.752   0.4425   12.581   0.4486 -0.000000 0.000000 
1 1 1    0   12   10 o   3.6156   0.6027   8.1567   2.9747   8.1000   4.5208   8.2000   3.9504   3.6633   0.9016   3.5680   0.8002 -0.000000 0.000000 
1 1 1    0   12   11 o   3.6622   0.5079   9.0777   2.4623   6.8332   2.8663   15.400   4.8105   2.9671   0.7039   4.3572   0.7323 -0.000000 0.000000 
1 1 1    0   12   12 o   3.8314   0.4923   12.146   3.1149   12.146   3.1149   0.0000   0.0000   3.8314   0.4923   3.8314   0.4923 -0.000000 0.000000 
1 1 1    0   12   13 o   5.8977   0.3509   35.165   4.0360   30.400   5.3422   41.500   6.1603   5.4284   0.5019   6.3670   0.4905 -0.000000 0.000000 
1 1 1    0   12   14 o   2.5286   0.7705   4.7948   2.8387   4.7948   2.8387   0.0000   0.0000   2.5286   0.7705   2.5286   0.7705 -0.000000 0.000000 
1 1 1    0   12   15 o   4.0629   0.7619   13.200   4.2755   16.100   6.5097   11.000   5.6699   4.4260   1.0740   3.6997   1.0810 -0.000000 0.000000 
1 1 1    0   12   16 o   5.1647   0.3142   27.548   3.1785   30.563   4.5790   24.744   4.4155   5.4498   0.4261   4.8796   0.4620 -0.000000 0.000000 
1 1 1    0   12   17 o   2.0510   0.5785   2.3324   2.7444   2.8000   3.7994   1.8223   3.9685   2.1402   0.8287   1.9618   0.8072 -0.000000 0.000000 
1 1 1    0   12   18 o   5.8996   0.3050   36.012   3.4970   42.759   4.9474   29.275   4.9436   6.4805   0.3848   5.3188   0.4734 -0.000000 0.000000 
1 1 1    0   12   19 o   8.5535   0.3190   76.015   5.0758   78.649   6.2477   70.900   8.7052   8.8110   0.3559   8.2961   0.5296 -0.000000 0.000000 
1 1 1    0   12   20 o   3.6488   1.1353   10.300   6.1387   10.300   6.1387   0.0000   0.0000   3.6488   1.1353   3.6488   1.1353 -0.000000 0.000000 
1 1 1    0   12   21 o   1.8290   0.6811   19.902   4.2386   24.404   5.1286   10.200   7.5287   0.0000   0.5522   3.6579   1.2453 -0.000000 0.000000 
1 1 1    0   12   22 o   4.0763   0.6443   13.188   3.6579   10.787   4.9516   16.072   5.4270   3.7062   0.9738   4.4465   0.8439 -0.000000 0.000000 
1 1 1    0   12   23 o   1.4906   0.7513  -2.7000   5.2244  -2.7000   5.2244   0.0000   0.0000   1.4906   0.7513   1.4906   0.7513 -0.000000 0.000000 
1 1 1    0   12   24 o   3.0614   0.7360   4.2064   4.3758  -1.9308   5.2207   18.700   8.0229   1.5216   0.7597   4.6012   1.2607 -0.000000 0.000000 
1 1 1    0   12   25 o   2.8847   1.2131   6.4000   9.3088   0.0000   0.0000   6.4000   9.3088   2.8847   1.2131   2.8847   1.2131 -0.000000 0.000000 
1 1 1    0   12   26 o   1.9283   0.8489   1.7485   4.9662   1.7485   4.9662   0.0000   0.0000   1.9283   0.8489   1.9283   0.8489 -0.000000 0.000000 
1 1 1    0   13    3 o   1.7263   0.6426   1.9000   2.1693   1.9000   2.1693   0.0000   0.0000   1.7263   0.6426   1.7263   0.6426 -0.000000 0.000000 
1 1 1    0   13    4 o   9.8270   0.4383   97.400   8.5762   97.400   8.5762   0.0000   0.0000   9.8270   0.4383   9.8270   0.4383 -0.000000 0.000000 
1 1 1    0   13    5 o   15.781   0.4648  250.900   14.641  250.900   14.641   0.0000   0.0000   15.781   0.4648   15.781   0.4648 -0.000000 0.000000 
1 1 1    0   13    6 o   25.563   0.3695  665.699   18.871  682.800   26.889  649.100   26.490   25.890   0.5198   25.237   0.5253 -0.000000 0.000000 
1 1 1    0   13    7 f   24.155   0.3595  555.463   17.307  568.000   25.528  544.800   23.544   24.441   0.5228   23.869   0.4937 -0.000000 0.000000 
1 1 1    0   13    8 o   8.8403   0.3077   77.441   5.4102   78.400   7.6868   76.500   7.6160   8.8948   0.4345   8.7858   0.4359 -0.000000 0.000000 
1 1 1    0   13    9 o   16.907   0.3906  299.866   13.174  302.000   18.785  297.800   18.481   16.962   0.5551   16.851   0.5497 -0.000000 0.000000 
1 1 1    0   13   10 o   0.0000   0.4275   24.697   3.9563   26.100   5.8317   23.500   5.3849   0.0000   0.6114   0.0000   0.5976 -0.000000 0.000000 
1 1 1    0   13   11 o   1.2331   0.6200  -2.2000   3.5380   0.0000   0.0000  -2.2000   3.5380   1.2331   0.6200   1.2331   0.6200 -0.000000 0.000000 
1 1 1    0   13   12 o   2.4376   0.9053   3.9000   4.2925   3.9000   4.2925   0.0000   0.0000   2.4376   0.9053   2.4376   0.9053 -0.000000 0.000000 
1 1 1    0   13   13 o   2.6400   0.9697   4.8000   4.8648   4.8000   4.8648   0.0000   0.0000   2.6400   0.9697   2.6400   0.9697 -0.000000 0.000000 
1 1 1    0   13   14 o   4.7652   0.4374   22.105   3.3226   24.017   4.1747   18.800   5.4878   4.7940   0.4442   4.7363   0.7537 -0.000000 0.000000 
1 1 1    0   13   15 o   3.0078   0.7774   6.5915   4.3943   6.8000   6.3514   6.4000   6.0862   3.0476   1.1120   2.9681   1.0866 -0.000000 0.000000 
1 1 1    0   13   16 o   2.6532   1.0797   3.8000   6.9677   0.0000   0.0000   3.8000   6.9677   2.6532   1.0797   2.6532   1.0797 -0.000000 0.000000 
1 1 1    0   13   17 o   5.4338   0.3237   30.280   3.4420   29.036   4.5977   31.868   5.1916   5.3111   0.4398   5.5565   0.4752 -0.000000 0.000000 
1 1 1    0   13   18 o   3.0958   0.8251   6.5945   5.0696   5.6000   6.6246   8.0000   7.8755   2.8759   1.1021   3.3157   1.2282 -0.000000 0.000000 
1 1 1    0   13   19 o   3.9346   0.7833   11.271   3.8046   14.100   8.1796   10.489   4.2978   4.2245   1.3103   3.6447   0.8586 -0.000000 0.000000 
1 1 1    0   13   20 o   4.2801   0.7829   11.741   4.2367   8.4282   4.8560   22.300   8.6696   3.3166   1.0074   5.2436   1.1988 -0.000000 0.000000 
1 1 1    0   13   21 o   4.9370   1.2300   19.600   8.3099   19.600   8.3099   0.0000   0.0000   4.9370   1.2300   4.9370   1.2300 -0.000000 0.000000 
1 1 1    0   13   22 o   2.2430   0.6567   1.7955   4.2844   6.9465   5.3411  -7.5000   7.1750   3.0222   1.0443   1.4638   0.7964 -0.000000 0.000000 
1 1 1    0   13   23 o   1.8457   0.9139  -2.0000   7.4097  -2.0000   7.4097   0.0000   0.0000   1.8457   0.9139   1.8457   0.9139 -0.000000 0.000000 
1 1 1    0   13   24 o   2.4276   0.6735   4.2728   3.6931   6.0001   5.1027   2.3727   5.3517   2.7428   0.9982   2.1125   0.9046 -0.000000 0.000000 
1 1 1    0   13   25 o   2.8934   0.7454   4.5013   4.1003   0.2381   4.8827   14.700   7.5521   1.7218   0.7984   4.0651   1.2590 -0.000000 0.000000 
1 1 1    0   14    4 o   3.9183   0.6195   14.600   3.7402   14.600   3.7402   0.0000   0.0000   3.9183   0.6195   3.9183   0.6195 -0.000000 0.000000 
1 1 1    0   14    6 o   2.3888   0.7834   3.9000   2.9338   3.9000   2.9338   0.0000   0.0000   2.3888   0.7834   2.3888   0.7834 -0.000000 0.000000 
1 1 1    0   14    7 o   3.9689   0.4878   9.0469   2.8430   10.400   3.8372   7.4000   4.2332   4.1082   0.5842   3.8295   0.7812 -0.000000 0.000000 
1 1 1    0   14    8 o   8.6577   0.3478   76.620   5.9741   73.300   8.4113   80.000   8.4864   8.4631   0.5010   8.8522   0.4826 -0.000000 0.000000 
1 1 1    0   14    9 o   10.309   0.3463  107.603   7.0701   94.400   9.8054  121.900   10.204   9.6398   0.5119   10.977   0.4667 -0.000000 0.000000 
1 1 1    0   14   10 o   16.789   0.3380  284.202   11.318  268.900   15.956  299.700   16.058   16.330   0.4895   17.249   0.4662 -0.000000 0.000000 
1 1 1    0   14   11 o   6.4329   0.3853   42.800   4.8315   48.600   6.8328   37.000   6.8328   6.8941   0.5017   5.9718   0.5850 -0.000000 0.000000 
1 1 1    0   14   12 o   1.5729   0.5333  -1.6004   3.2270  -2.6000   4.1654  -0.1000   5.1034   1.3219   0.6683   1.8239   0.8312 -0.000000 0.000000 
1 1 1    0   14   13 o   8.0974   0.3016   67.128   4.4452   66.839   5.3170   67.800   8.1019   8.1110   0.3290   8.0839   0.5056 -0.000000 0.000000 
1 1 1    0   14   14 o   2.7869   0.6756   5.1610   2.9939   3.7661   3.6163   8.2000   5.3377   2.3114   0.8406   3.2623   1.0578 -0.000000 0.000000 
1 1 1    0   14   15 o   2.4194   0.6930   2.7380   3.8553   5.2000   6.4971   1.4000   4.7897   2.8312   1.0888   2.0077   0.8577 -0.000000 0.000000 
1 1 1    0   14   16 o   3.4893   0.7724   8.9685   5.0842   1.6000   7.0614   16.900   7.3262   2.3513   1.0233   4.6272   1.1571 -0.000000 0.000000 
1 1 1    0   14   17 o   2.0982   0.6450   1.7253   3.7056   2.7779   4.2844  -1.4000   7.3824   2.1773   0.8640   2.0190   0.9579 -0.000000 0.000000 
1 1 1    0   14   18 o   2.6902   0.7635   4.0416   5.2386  -3.0000   8.3021   8.7000   6.7526   1.9906   0.9773   3.3898   1.1734 -0.000000 0.000000 
1 1 1    0   14   19 o   4.7717   0.7655   16.844   4.6869   14.586   5.5301   22.600   8.8309   4.2686   0.9310   5.2749   1.2154 -0.000000 0.000000 
1 1 1    0   14   20 o   3.7017   1.0848   10.621   5.7031   0.0000   0.0000   10.621   5.7031   3.7017   1.0848   3.7017   1.0848 -0.000000 0.000000 
1 1 1    0   14   21 o   2.7813   0.8040   4.4502   5.8906  -3.5000   9.7638   9.0000   7.3863   2.1280   1.0516   3.4346   1.2166 -0.000000 0.000000 
1 1 1    0   14   22 o   2.4777   0.9556   4.3382   5.0247   0.0000   0.0000   4.3382   5.0247   2.4777   0.9556   2.4777   0.9556 -0.000000 0.000000 
1 1 1    0   14   23 o   3.3740   0.7605   8.9046   4.6345   17.700   7.3005   2.9674   5.9981   4.5075   1.1810   2.2405   0.9585 -0.000000 0.000000 
1 1 1    0   14   24 o   2.8092   0.7790   6.6039   4.9171   3.2000   8.5811   8.2679   5.9999   2.4694   1.1014   3.1490   1.1018 -0.000000 0.000000 
1 1 1    0   14   25 f   3.3084   0.7131   10.089   3.9150   13.007   5.1867   6.2248   5.9685   3.9010   0.9716   2.7157   1.0439 -0.000000 0.000000 
1 1 1    0   15    4 o   15.801   0.5439  238.500   17.143  238.500   17.143   0.0000   0.0000   15.801   0.5439   15.801   0.5439 -0.000000 0.000000 
1 1 1    0   15    5 o   16.497   0.5481  285.800   18.038  285.800   18.038   0.0000   0.0000   16.497   0.5481   16.497   0.5481 -0.000000 0.000000 
1 1 1    0   15    6 o   5.8159   0.5252   35.100   5.9943   35.100   5.9943   0.0000   0.0000   5.8159   0.5252   5.8159   0.5252 -0.000000 0.000000 
1 1 1    0   15    7 o   6.0402   0.3578   37.228   4.2282   32.600   5.7205   42.800   6.2775   5.6169   0.5194   6.4636   0.4922 -0.000000 0.000000 
1 1 1    0   15    8 o   2.0868   0.8180   2.5000   3.7691   2.5000   3.7691   0.0000   0.0000   2.0868   0.8180   2.0868   0.8180 -0.000000 0.000000 
1 1 1    0   15    9 f   9.3688   0.3347   88.810   6.2319   85.700   8.6297   92.200   9.0090   9.1967   0.4720   9.5410   0.4748 -0.000000 0.000000 
1 1 1    0   15   10 o   0.0000   0.4084   23.336   3.6657   24.600   5.1132   22.000   5.2579   0.0000   0.5450   0.0000   0.6085 -0.000000 0.000000 
1 1 1    0   15   11 o   2.4834   0.5067   22.020   4.1011   20.400   6.0470   23.400   5.5808   4.9668   0.7929   0.0000   0.6311 -0.000000 0.000000 
1 1 1    0   15   12 o   1.3390   0.7078  -4.4000   5.2351  -4.4000   5.2351   0.0000   0.0000   1.3390   0.7078   1.3390   0.7078 -0.000000 0.000000 
1 1 1    0   15   13 f   3.0796   1.0191   7.2000   4.9803   0.0000   0.0000   7.2000   4.9803   3.0796   1.0191   3.0796   1.0191 -0.000000 0.000000 
1 1 1    0   15   14 o   1.7932   0.5882  -0.8041   3.7594  -2.3000   5.2261   0.8000   5.4120   1.5773   0.7748   2.0091   0.8853 -0.000000 0.000000 
1 1 1    0   15   15 f   3.6854   0.6239   11.910   3.5079   15.646   4.5611   6.5000   5.4886   4.3706   0.6699   3.0001   1.0527 -0.000000 0.000000 
1 1 1    0   15   16 o   4.9410   0.5173   25.566   4.9837   25.566   4.9837   0.0000   0.0000   4.9410   0.5173   4.9410   0.5173 -0.000000 0.000000 
1 1 1    0   15   17 o   1.8884   0.6282  -0.4914   3.7811  -0.4296   4.3054  -0.7000   7.9055   1.6207   0.7506   2.1560   1.0075 -0.000000 0.000000 
1 1 1    0   15   18 o   2.1787   0.6767   1.2216   4.4386   1.9000   6.4190   0.6000   6.1442   2.2863   0.9851   2.0711   0.9279 -0.000000 0.000000 
1 1 1    0   15   19 o   2.4873   0.7407   3.0564   4.7530   4.0000   5.7408   1.0000   8.4748   2.5492   1.0051   2.4254   1.0882 -0.000000 0.000000 
1 1 1    0   15   20 o   3.0397   0.7494   7.0294   4.7119   0.2000   7.2665   11.985   6.1896   2.1707   0.9905   3.9086   1.1250 -0.000000 0.000000 
1 1 1    0   15   21 o   3.0550   1.0814   7.1936   5.8330   7.1936   5.8330   0.0000   0.0000   3.0550   1.0814   3.0550   1.0814 -0.000000 0.000000 
1 1 1    0   15   22 o   4.7398   0.6640   14.985   4.8921   42.300   9.6575   5.5569   5.6740   6.8177   0.8504   2.6619   1.0200 -0.000000 0.000000 
1 1 1    0   15   23 o   1.9557   0.9046   0.5284   6.2359   0.0000   0.0000   0.5284   6.2359   1.9557   0.9046   1.9557   0.9046 -0.000000 0.000000 
1 1 1    0   15   24 o   2.1353   0.6396   2.8076   3.6750   2.6661   5.6987   2.9084   4.8085   2.1493   0.9272   2.1213   0.8812 -0.000000 0.000000 
1 1 1    0   16    4 o   25.019   0.6737  636.300   33.654  636.300   33.654   0.0000   0.0000   25.019   0.6737   25.019   0.6737 -0.000000 0.000000 
1 1 1    0   16    5 o   6.5474   0.5498   44.100   7.0822   44.100   7.0822   0.0000   0.0000   6.5474   0.5498   6.5474   0.5498 -0.000000 0.000000 
1 1 1    0   16    6 o   0.0000   0.5462   22.400   4.8653   22.400   4.8653   0.0000   0.0000   0.0000   0.5462   0.0000   0.5462 -0.000000 0.000000 
1 1 1    0   16    7 o   1.6274   0.7249   0.2000   3.7064   0.2000   3.7064   0.0000   0.0000   1.6274   0.7249   1.6274   0.7249 -0.000000 0.000000 
1 1 1    0   16    8 f   10.314   0.3264  108.261   6.6555   95.300   9.4911  120.800   9.3354   9.6907   0.4926   10.937   0.4283 -0.000000 0.000000 
1 1 1    0   16    9 o   6.4114   0.3665   42.409   4.6093   42.300   6.8243   42.500   6.2506   6.3943   0.5426   6.4285   0.4928 -0.000000 0.000000 
1 1 1    0   16   10 o   4.0310   0.4399   29.288   4.3415   31.300   5.8927   26.900   6.4208   5.4452   0.5542   2.6168   0.6833 -0.000000 0.000000 
1 1 1    0   16   11 f   6.9939   0.3615   51.713   4.8772   40.600   6.9332   62.600   6.8622   6.1929   0.5709   7.7948   0.4435 -0.000000 0.000000 
1 1 1    0   16   12 o   5.1435   0.5463   23.425   4.4975   21.300   6.5687   25.300   6.1707   5.0840   0.8584   5.2029   0.6759 -0.000000 0.000000 
1 1 1    0   16   13 o   3.8779   1.0062   11.700   5.3476   0.0000   0.0000   11.700   5.3476   3.8779   1.0062   3.8779   1.0062 -0.000000 0.000000 
1 1 1    0   16   14 o   3.9357   0.6235   14.194   3.6559   18.551   4.6704   7.3000   5.8747   4.7120   0.5980   3.1594   1.0943 -0.000000 0.000000 
1 1 1    0   16   15 o   3.7742   0.7736   10.979   4.2323   8.6000   5.7461   13.800   6.2574   3.3652   1.0971   4.1832   1.0911 -0.000000 0.000000 
1 1 1    0   16   16 o   3.0099   0.7286   7.0623   3.6889   7.8462   4.4342   5.3000   6.6482   3.1970   0.9615   2.8228   1.0949 -0.000000 0.000000 
1 1 1    0   16   17 o   6.0650   0.4573   35.856   4.5512   38.602   5.6154   30.600   7.7699   6.1209   0.4649   6.0091   0.7877 -0.000000 0.000000 
1 1 1    0   16   18 o   5.3237   0.7005   23.571   5.2142   24.200   6.5702   22.500   8.5698   5.3811   0.7629   5.2662   1.1751 -0.000000 0.000000 
1 1 1    0   16   19 o   3.0877   1.1019   7.0000   6.1016   7.0000   6.1016   0.0000   0.0000   3.0877   1.1019   3.0877   1.1019 -0.000000 0.000000 
1 1 1    0   16   20 o   2.0980   1.0188  -2.1000   8.8023   0.0000   0.0000  -2.1000   8.8023   2.0980   1.0188   2.0980   1.0188 -0.000000 0.000000 
1 1 1    0   16   21 o   3.3796   0.6014   13.503   4.5035   19.635   5.3202  -2.0000   8.4589   4.7878   0.7024   1.9714   0.9763 -0.000000 0.000000 
1 1 1    0   16   22 f   3.1267   1.2329   8.4000   8.6390   8.4000   8.6390   0.0000   0.0000   3.1267   1.2329   3.1267   1.2329 -0.000000 0.000000 
1 1 1    0   16   23 o   1.8406   0.9698  -5.2000   9.7415  -5.2000   9.7415   0.0000   0.0000   1.8406   0.9698   1.8406   0.9698 -0.000000 0.000000 
1 1 1    0   16   24 f   2.9399   0.8565   7.4436   7.0003   14.700   9.1133  -3.0000   10.933   3.8676   1.3566   2.0121   1.0458 -0.000000 0.000000 
1 1 1    0   17    4 o   8.3035   0.4532   69.900   7.4756   69.900   7.4756   0.0000   0.0000   8.3035   0.4532   8.3035   0.4532 -0.000000 0.000000 
1 1 1    0   17    5 o   21.366   0.4975  460.200   21.232  460.200   21.232   0.0000   0.0000   21.366   0.4975   21.366   0.4975 -0.000000 0.000000 
1 1 1    0   17    6 o   7.0212   0.4927   50.400   6.8401   50.400   6.8401   0.0000   0.0000   7.0212   0.4927   7.0212   0.4927 -0.000000 0.000000 
1 1 1    0   17    7 o   2.4889   0.9015   4.3000   4.1416   4.3000   4.1416   0.0000   0.0000   2.4889   0.9015   2.4889   0.9015 -0.000000 0.000000 
1 1 1    0   17    8 f   11.096   0.3184  125.776   7.0272  135.000   9.9782  116.700   9.8981   11.510   0.4349   10.683   0.4653 -0.000000 0.000000 
1 1 1    0   17    9 o   13.814   0.2997  195.090   8.2582  189.900   11.724  200.200   11.634   13.626   0.4312   14.002   0.4163 -0.000000 0.000000 
1 1 1    0   17   10 o   9.6958   0.4288   96.000   8.2787   0.0000   0.0000   96.000   8.2787   9.6958   0.4288   9.6958   0.4288 -0.000000 0.000000 
1 1 1    0   17   11 o   5.6081   0.5689   31.461   4.6833   19.200   6.9995   41.400   6.3017   4.8816   1.0198   6.3345   0.5048 -0.000000 0.000000 
1 1 1    0   17   12 o   2.7587   0.7141   5.1150   3.6317   6.1000   5.8576   4.5000   4.6287   2.9482   1.0707   2.5691   0.9451 -0.000000 0.000000 
1 1 1    0   17   13 o   6.0684   0.5023   35.012   5.3549   37.000   7.1064   32.400   8.1453   5.9402   0.6131   6.1966   0.7959 -0.000000 0.000000 
1 1 1    0   17   14 o   6.8905   0.3906   49.300   5.2886   45.600   7.4793   53.000   7.4793   6.6165   0.5752   7.1645   0.5286 -0.000000 0.000000 
1 1 1    0   17   15 o   5.6610   1.0920   26.500   8.8946   0.0000   0.0000   26.500   8.8946   5.6610   1.0920   5.6610   1.0920 -0.000000 0.000000 
1 1 1    0   17   16 o   2.0048   0.6558  -1.0485   4.4468  -3.1000   5.6158   2.4000   7.2812   1.5556   0.7817   2.4540   1.0531 -0.000000 0.000000 
1 1 1    0   17   17 o   2.8249   0.6754   7.1452   3.8532   9.7579   4.4154  -1.2000   7.8913   3.5360   0.9116   2.1139   0.9968 -0.000000 0.000000 
1 1 1    0   17   18 o   5.1147   0.7183   31.394   5.1025   41.160   6.2513   11.900   8.8322   6.3095   0.5027   3.9199   1.3457 -0.000000 0.000000 
1 1 1    0   17   19 f   2.3332   0.9440   3.1845   5.2745   3.1845   5.2745   0.0000   0.0000   2.3332   0.9440   2.3332   0.9440 -0.000000 0.000000 
1 1 1    0   17   20 o   1.9552   0.9435  -1.1000   7.4406   0.0000   0.0000  -1.1000   7.4406   1.9552   0.9435   1.9552   0.9435 -0.000000 0.000000 
1 1 1    0   17   21 o   2.2046   0.7264   1.0152   4.8110   0.2222   5.4321   3.9000   10.361   1.8018   0.8387   2.6074   1.1863 -0.000000 0.000000 
1 1 1    0   17   22 o   2.8331   0.8347   5.7474   6.0106   3.7000   7.7690   8.8000   9.4864   2.4794   1.0762   3.1867   1.2762 -0.000000 0.000000 
1 1 1    0   17   23 o   2.2010   1.0212   1.9000   7.9990   0.0000   0.0000   1.9000   7.9990   2.2010   1.0212   2.2010   1.0212 -0.000000 0.000000 
1 1 1    0   18    4 f   13.338   0.4372  180.200   11.634  180.200   11.634   0.0000   0.0000   13.338   0.4372   13.338   0.4372 -0.000000 0.000000 
1 1 1    0   18    5 o   19.195   0.3657  372.200   14.026  372.200   14.026   0.0000   0.0000   19.195   0.3657   19.195   0.3657 -0.000000 0.000000 
1 1 1    0   18    6 o   10.773   0.4334  118.600   9.3037  118.600   9.3037   0.0000   0.0000   10.773   0.4334   10.773   0.4334 -0.000000 0.000000 
1 1 1    0   18    7 o   0.0000   0.6501   26.700   6.1204   26.700   6.1204   0.0000   0.0000   0.0000   0.6501   0.0000   0.6501 -0.000000 0.000000 
1 1 1    0   18    8 o   2.2830   0.9362   2.9000   5.3072   2.9000   5.3072   0.0000   0.0000   2.2830   0.9362   2.2830   0.9362 -0.000000 0.000000 
1 1 1    0   18    9 o   19.690   0.1058  386.989   4.1419  400.100   6.2293  376.600   5.5452   19.987   0.1559   19.393   0.1430 -0.000000 0.000000 
1 1 1    0   18   10 o   12.763   0.2569  164.482   6.4885  162.400   9.8127  166.100   8.6493   12.683   0.3876   12.842   0.3373 -0.000000 0.000000 
1 1 1    0   18   11 o   12.829   0.2689  166.858   6.8498  177.900   9.4439  154.600   9.9501   13.287   0.3560   12.371   0.4031 -0.000000 0.000000 
1 1 1    0   18   12 o   3.2629   1.0749   8.0000   5.5314   0.0000   0.0000   8.0000   5.5314   3.2629   1.0749   3.2629   1.0749 -0.000000 0.000000 
1 1 1    0   18   13 o   2.9039   0.7330   6.6154   4.3644   0.7000   7.3775   9.8000   5.4131   2.2493   1.0122   3.5585   1.0605 -0.000000 0.000000 
1 1 1    0   18   15 o   4.4437   0.8363   14.810   5.2719   22.400   8.5761   10.200   6.6838   5.2484   1.1818   3.6390   1.1835 -0.000000 0.000000 
1 1 1    0   18   16 o   5.3833   0.5880   28.555   4.6600   32.130   5.8252   22.200   7.7664   5.5480   0.5365   5.2186   1.0466 -0.000000 0.000000 
1 1 1    0   18   17 f   5.5635   0.6295   24.823   5.2657   31.500   8.4601   20.600   6.7278   6.1111   0.8642   5.0158   0.9156 -0.000000 0.000000 
1 1 1    0   18   18 o   2.8844   0.7936   5.7255   4.9682   6.2000   6.8536   5.2000   7.2123   2.9529   1.1253   2.8160   1.1194 -0.000000 0.000000 
1 1 1    0   18   19 o   2.8681   0.7875   6.3082   4.7548   6.8000   5.7997   5.3000   8.3040   2.9445   1.0668   2.7917   1.1588 -0.000000 0.000000 
1 1 1    0   18   20 o   2.6458   1.1056   5.2000   7.6465   5.2000   7.6465   0.0000   0.0000   2.6458   1.1056   2.6458   1.1056 -0.000000 0.000000 
1 1 1    0   18   21 o   3.6584   0.7851   12.654   4.7776   15.295   5.9366   7.8000   8.0487   4.2581   1.0165   3.0587   1.1968 -0.000000 0.000000 
1 1 1    0   18   22 o   2.4525   0.9782   4.6504   5.5378   4.6504   5.5378   0.0000   0.0000   2.4525   0.9782   2.4525   0.9782 -0.000000 0.000000 
1 1 1    0   19    4 o   9.3408   0.4095   89.300   7.6175   89.300   7.6175   0.0000   0.0000   9.3408   0.4095   9.3408   0.4095 -0.000000 0.000000 
1 1 1    0   19    5 o   8.2713   0.4423   70.200   7.2689   70.200   7.2689   0.0000   0.0000   8.2713   0.4423   8.2713   0.4423 -0.000000 0.000000 
1 1 1    0   19    6 o   17.454   0.2232  305.800   7.7870  305.800   7.7870   0.0000   0.0000   17.454   0.2232   17.454   0.2232 -0.000000 0.000000 
1 1 1    0   19    7 o   7.4690   0.5097   57.300   7.5329   57.300   7.5329   0.0000   0.0000   7.4690   0.5097   7.4690   0.5097 -0.000000 0.000000 
1 1 1    0   19    8 o   6.8771   0.5285   48.700   7.1707   48.700   7.1707   0.0000   0.0000   6.8771   0.5285   6.8771   0.5285 -0.000000 0.000000 
1 1 1    0   19    9 o   10.569   0.4244  113.100   8.9389  113.100   8.9389   0.0000   0.0000   10.569   0.4244   10.569   0.4244 -0.000000 0.000000 
1 1 1    0   19   10 o   3.6829   1.1168   10.400   5.9707   10.400   5.9707   0.0000   0.0000   3.6829   1.1168   3.6829   1.1168 -0.000000 0.000000 
1 1 1    0   19   11 o   5.3256   0.7121   23.800   6.1863   0.0000   0.0000   23.800   6.1863   5.3256   0.7121   5.3256   0.7121 -0.000000 0.000000 
1 1 1    0   19   12 o   7.6833   0.3909   61.319   5.8537   59.600   8.9584   62.600   7.7329   7.5642   0.6009   7.8025   0.5003 -0.000000 0.000000 
1 1 1    0   19   13 o   7.2017   0.4503   54.200   6.3002   64.400   9.2021   45.200   8.6438   7.8738   0.5920   6.5296   0.6787 -0.000000 0.000000 
1 1 1    0   19   14 f   5.7527   0.5228   28.000   4.9640   28.600   7.0202   27.400   7.0202   5.8070   0.7263   5.6985   0.7521 -0.000000 0.000000 
1 1 1    0   19   15 o   4.0526   0.7101   14.659   5.6141   2.0000   8.1670   26.000   7.7301   2.5083   1.0962   5.5969   0.9028 -0.000000 0.000000 
1 1 1    0   19   16 o   2.8539   1.2079   4.0000   9.3383   4.0000   9.3383   0.0000   0.0000   2.8539   1.2079   2.8539   1.2079 -0.000000 0.000000 
1 1 1    0   19   17 o   5.6774   0.6691   31.958   5.2278   34.124   6.2295   26.800   9.6131   5.6918   0.5597   5.6631   1.2155 -0.000000 0.000000 
1 1 1    0   19   18 o   2.9280   1.0085   6.7437   4.9687   6.7437   4.9687   0.0000   0.0000   2.9280   1.0085   2.9280   1.0085 -0.000000 0.000000 
1 1 1    0   19   19 f   1.9342   0.8921   0.7000   6.0300   0.0000   0.0000   0.7000   6.0300   1.9342   0.8921   1.9342   0.8921 -0.000000 0.000000 
1 1 1    0   19   20 o   2.7922   0.6580   6.8001   4.5288   13.544   5.5740  -6.3000   7.7685   4.0237   1.0125   1.5607   0.8406 -0.000000 0.000000 
1 1 1    0   19   21 o   3.2495   1.1082   9.1304   5.9687   9.1304   5.9687   0.0000   0.0000   3.2495   1.1082   3.2495   1.1082 -0.000000 0.000000 
1 1 1    0   20    4 o   13.459   0.3430  182.500   9.2182  182.500   9.2182   0.0000   0.0000   13.459   0.3430   13.459   0.3430 -0.000000 0.000000 
1 1 1    0   20    5 o   9.9947   0.4198  101.200   8.3572  101.200   8.3572   0.0000   0.0000   9.9947   0.4198   9.9947   0.4198 -0.000000 0.000000 
1 1 1    0   20    6 o   17.062   0.2629  292.200   8.9683  292.200   8.9683   0.0000   0.0000   17.062   0.2629   17.062   0.2629 -0.000000 0.000000 
1 1 1    0   20    8 o   12.944   0.3571  169.000   9.2282  169.000   9.2282   0.0000   0.0000   12.944   0.3571   12.944   0.3571 -0.000000 0.000000 
1 1 1    0   20    9 o   3.1078   1.0562   7.2000   5.4109   7.2000   5.4109   0.0000   0.0000   3.1078   1.0562   3.1078   1.0562 -0.000000 0.000000 
1 1 1    0   20   10 o   9.6491   0.3184   94.827   6.1120   98.500   8.7973   91.400   8.4977   9.8310   0.4496   9.4672   0.4511 -0.000000 0.000000 
1 1 1    0   20   11 f   4.0430   0.7803   12.106   4.4264   8.7000   5.5776   17.900   7.2752   3.3698   1.0821   4.7163   1.1246 -0.000000 0.000000 
1 1 1    0   20   12 o   5.5666   0.6271   26.082   5.2717   22.300   7.5389   29.700   7.3743   5.2170   1.0035   5.9162   0.7525 -0.000000 0.000000 
1 1 1    0   20   13 o   2.6231   0.5744   28.891   5.3484   37.600   8.2975   22.700   6.9957   0.0000   0.7313   5.2463   0.8860 -0.000000 0.000000 
1 1 1    0   20   14 o   9.5524   0.3941   93.479   7.4574   87.800   10.200  100.000   10.930   9.2391   0.5567   9.8657   0.5580 -0.000000 0.000000 
1 1 1    0   20   15 o   13.843   0.2838  192.090   7.7982  213.900   11.824  175.300   10.374   14.530   0.4076   13.156   0.3951 -0.000000 0.000000 
1 1 1    0   20   16 o   4.3904   0.6960   17.109   5.5954   31.700   8.1838   4.3000   7.6676   6.0805   0.8307   2.7004   1.1170 -0.000000 0.000000 
1 1 1    0   20   17 o   1.6854   0.7514   24.900   6.3900   43.500   9.4948   9.5000   8.6394   0.0000   0.8005   3.3708   1.2718 -0.000000 0.000000 
1 1 1    0   20   18 o   1.2685   0.7169  -8.1000   6.5141   0.0000   0.0000  -8.1000   6.5141   1.2685   0.7169   1.2685   0.7169 -0.000000 0.000000 
1 1 1    0   20   19 o   3.3047   1.3425   9.7000   10.743   9.7000   10.743   0.0000   0.0000   3.3047   1.3425   3.3047   1.3425 -0.000000 0.000000 
1 1 1    0   20   20 f   2.0726   0.6871   0.9421   5.0362   0.8035   6.2446   1.2000   8.5180   1.9506   0.9037   2.1947   1.0352 -0.000000 0.000000 
1 1 1    0   21    4 o   7.6113   0.4919   59.300   7.4158   59.300   7.4158   0.0000   0.0000   7.6113   0.4919   7.6113   0.4919 -0.000000 0.000000 
1 1 1    0   21    5 o   6.4873   0.4678   43.200   5.9969   43.200   5.9969   0.0000   0.0000   6.4873   0.4678   6.4873   0.4678 -0.000000 0.000000 
1 1 1    0   21    6 o   22.529   0.1432  508.200   6.4519  508.200   6.4519   0.0000   0.0000   22.529   0.1432   22.529   0.1432 -0.000000 0.000000 
1 1 1    0   21    7 o   8.0249   0.4666   65.900   7.4304   65.900   7.4304   0.0000   0.0000   8.0249   0.4666   8.0249   0.4666 -0.000000 0.000000 
1 1 1    0   21    8 o   9.6910   0.4563   95.800   8.7989   95.800   8.7989   0.0000   0.0000   9.6910   0.4563   9.6910   0.4563 -0.000000 0.000000 
1 1 1    0   21    9 o   12.522   0.3892  158.800   9.7271  158.800   9.7271   0.0000   0.0000   12.522   0.3892   12.522   0.3892 -0.000000 0.000000 
1 1 1    0   21   10 o   18.745   0.2194  352.600   8.2227  352.600   8.2227   0.0000   0.0000   18.745   0.2194   18.745   0.2194 -0.000000 0.000000 
1 1 1    0   21   11 o   20.286   0.0993  409.381   3.8114  403.900   4.6711  420.300   6.5929   20.088   0.1163   20.483   0.1610 -0.000000 0.000000 
1 1 1    0   21   12 o   12.416   0.3111  156.393   7.6990  155.000   10.682  157.900   11.106   12.361   0.4333   12.471   0.4466 -0.000000 0.000000 
1 1 1    0   21   13 o   7.4917   0.3990   59.443   5.7205   51.000   8.7683   65.700   7.5481   6.9728   0.6412   8.0105   0.4750 -0.000000 0.000000 
1 1 1    0   21   14 o   7.3214   0.4472   56.305   6.4348   55.700   9.1405   56.900   9.0604   7.2778   0.6393   7.3651   0.6255 -0.000000 0.000000 
1 1 1    0   21   15 o   10.600   0.3600  116.130   7.5731  107.000   10.669  125.400   10.751   10.164   0.5281   11.036   0.4893 -0.000000 0.000000 
1 1 1    0   21   16 o   3.9164   0.9144   13.337   6.3821   21.100   9.4007   6.7000   8.6922   4.8896   1.3783   2.9432   1.2021 -0.000000 0.000000 
1 1 1    0   21   17 o   1.9514   0.9609  -1.3000   8.0835  -1.3000   8.0835   0.0000   0.0000   1.9514   0.9609   1.9514   0.9609 -0.000000 0.000000 
1 1 1    0   21   18 o   4.4262   1.1560   16.776   7.0155   16.776   7.0155   0.0000   0.0000   4.4262   1.1560   4.4262   1.1560 -0.000000 0.000000 
1 1 1    0   22    4 o   8.4061   0.4533   72.200   7.5697   72.200   7.5697   0.0000   0.0000   8.4061   0.4533   8.4061   0.4533 -0.000000 0.000000 
1 1 1    0   22    5 o   3.2954   1.0617   8.3000   5.3721   8.3000   5.3721   0.0000   0.0000   3.2954   1.0617   3.2954   1.0617 -0.000000 0.000000 
1 1 1    0   22    6 o   21.795   0.1199  475.500   5.2258  475.500   5.2258   0.0000   0.0000   21.795   0.1199   21.795   0.1199 -0.000000 0.000000 
1 1 1    0   22    7 o   13.017   0.3471  171.100   9.0214  171.100   9.0214   0.0000   0.0000   13.017   0.3471   13.017   0.3471 -0.000000 0.000000 
1 1 1    0   22    8 o   7.5110   0.5126   58.100   7.6181   58.100   7.6181   0.0000   0.0000   7.5110   0.5126   7.5110   0.5126 -0.000000 0.000000 
1 1 1    0   22    9 f   1.2523   0.6720  -5.0000   4.9143  -5.0000   4.9143   0.0000   0.0000   1.2523   0.6720   1.2523   0.6720 -0.000000 0.000000 
1 1 1    0   22   10 o   7.6924   0.5798   61.300   8.8032   61.300   8.8032   0.0000   0.0000   7.6924   0.5798   7.6924   0.5798 -0.000000 0.000000 
1 1 1    0   22   11 o   0.0000   0.7124   37.600   8.1220   37.600   8.1220   0.0000   0.0000   0.0000   0.7124   0.0000   0.7124 -0.000000 0.000000 
1 1 1    0   22   12 o   10.202   0.4637  106.200   9.4156   0.0000   0.0000  106.200   9.4156   10.202   0.4637   10.202   0.4637 -0.000000 0.000000 
1 1 1    0   22   13 o   4.5624   0.8168   16.315   5.1478   12.500   6.6315   22.100   8.1659   3.9563   1.1724   5.1685   1.1376 -0.000000 0.000000 
1 1 1    0   22   14 o   2.8207   1.0875   5.9000   6.5034   0.0000   0.0000   5.9000   6.5034   2.8207   1.0875   2.8207   1.0875 -0.000000 0.000000 
1 1 1    0   22   15 o   2.4938   0.7962   34.484   6.8794   47.900   9.9935   22.400   9.4842   0.0000   0.8066   4.9876   1.3730 -0.000000 0.000000 
1 1 1    0   22   16 o   4.4103   0.9450   17.289   6.0243   16.800   8.0807   17.900   9.0390   4.3661   1.2943   4.4544   1.3772 -0.000000 0.000000 
1 1 1    0   22   17 o   2.4404   1.0862   3.1000   8.3095   3.1000   8.3095   0.0000   0.0000   2.4404   1.0862   2.4404   1.0862 -0.000000 0.000000 
1 1 1    0   22   18 o   3.0454   0.8935   8.4000   7.0646   4.7000   9.9909   12.100   9.9909   2.6046   1.1750   3.4861   1.3464 -0.000000 0.000000 
1 1 1    0   23    5 o   11.427   0.3839  132.200   8.7522  132.200   8.7522   0.0000   0.0000   11.427   0.3839   11.427   0.3839 -0.000000 0.000000 
1 1 1    0   23    6 o   11.474   0.3887  133.300   8.8973  133.300   8.8973   0.0000   0.0000   11.474   0.3887   11.474   0.3887 -0.000000 0.000000 
1 1 1    0   23    7 o   18.295   0.2081  335.700   7.6121  335.700   7.6121   0.0000   0.0000   18.295   0.2081   18.295   0.2081 -0.000000 0.000000 
1 1 1    0   23    8 o   16.687   0.3104  280.300   10.353  280.300   10.353   0.0000   0.0000   16.687   0.3104   16.687   0.3104 -0.000000 0.000000 
1 1 1    0   23    9 o   14.533   0.3739  213.400   10.852  213.400   10.852   0.0000   0.0000   14.533   0.3739   14.533   0.3739 -0.000000 0.000000 
1 1 1    0   23   10 o   8.1353   0.5614   68.500   9.0338   68.500   9.0338   0.0000   0.0000   8.1353   0.5614   8.1353   0.5614 -0.000000 0.000000 
1 1 1    0   23   11 o   6.1489   0.5938   39.900   7.1457   39.900   7.1457   0.0000   0.0000   6.1489   0.5938   6.1489   0.5938 -0.000000 0.000000 
1 1 1    0   23   12 o   4.7017   0.7638   18.746   4.9956   15.900   7.4255   21.100   6.7522   4.3896   1.2184   5.0138   0.9214 -0.000000 0.000000 
1 1 1    0   23   14 o   3.7193   1.3575   13.000   9.4688   13.000   9.4688   0.0000   0.0000   3.7193   1.3575   3.7193   1.3575 -0.000000 0.000000 
1 1 1    0   23   15 o   3.5566   1.3052   11.300   8.8040   0.0000   0.0000   11.300   8.8040   3.5566   1.3052   3.5566   1.3052 -0.000000 0.000000 
1 1 1    0   23   16 o   4.0654   0.9580   15.390   6.3125   16.100   8.1114   14.300   10.052   4.2541   1.3032   3.8766   1.4044 -0.000000 0.000000 
1 1 1    0   24    4 o   23.310   0.1353  544.000   6.3059  544.000   6.3059   0.0000   0.0000   23.310   0.1353   23.310   0.1353 -0.000000 0.000000 
1 1 1    0   24    5 o   6.3653   0.6150   42.500   7.6612   42.500   7.6612   0.0000   0.0000   6.3653   0.6150   6.3653   0.6150 -0.000000 0.000000 
1 1 1    0   24    6 o   3.6517   1.1352   10.300   6.1387   10.300   6.1387   0.0000   0.0000   3.6517   1.1352   3.6517   1.1352 -0.000000 0.000000 
1 1 1    0   24    7 o   17.936   0.2330  323.000   8.3555  323.000   8.3555   0.0000   0.0000   17.936   0.2330   17.936   0.2330 -0.000000 0.000000 
1 1 1    0   24    8 o   9.2161   0.5261   87.500   9.6257   87.500   9.6257   0.0000   0.0000   9.2161   0.5261   9.2161   0.5261 -0.000000 0.000000 
1 1 1    0   24    9 o   0.0000   0.6417   31.800   6.7247   31.800   6.7247   0.0000   0.0000   0.0000   0.6417   0.0000   0.6417 -0.000000 0.000000 
1 1 1    0   24   10 o   8.3949   0.5128   73.300   8.5358   73.300   8.5358   0.0000   0.0000   8.3949   0.5128   8.3949   0.5128 -0.000000 0.000000 
1 1 1    0   24   11 o   2.7305   1.0595   5.7000   6.2288   5.7000   6.2288   0.0000   0.0000   2.7305   1.0595   2.7305   1.0595 -0.000000 0.000000 
1 1 1    0   24   12 f   2.3788   1.0042   3.7000   6.4217   3.7000   6.4217   0.0000   0.0000   2.3788   1.0042   2.3788   1.0042 -0.000000 0.000000 
1 1 1    0   24   13 o   5.4562   0.7870   25.462   6.0316   19.900   7.8066   33.700   9.5007   4.7828   1.1928   6.1296   1.0270 -0.000000 0.000000 
1 1 1    0   24   14 o   2.8999   1.1393   6.8000   7.3376   0.0000   0.0000   6.8000   7.3376   2.8999   1.1393   2.8999   1.1393 -0.000000 0.000000 
1 1 1    0   24   15 o   2.5156   0.7669   4.2008   5.7027   8.0000   7.5019  -1.0000   8.7773   3.0155   1.1658   2.0157   0.9965 -0.000000 0.000000 
1 1 1    0   24   16 f   4.1381   0.9150   16.879   6.1423   20.700   8.3193   12.300   9.1072   4.7498   1.2725   3.5264   1.3151 -0.000000 0.000000 
1 1 1    0   25    4 o   16.140   0.2891  262.400   9.3250  262.400   9.3250   0.0000   0.0000   16.140   0.2891   16.140   0.2891 -0.000000 0.000000 
1 1 1    0   25    5 o   14.038   0.3854  199.900   10.802  199.900   10.802   0.0000   0.0000   14.038   0.3854   14.038   0.3854 -0.000000 0.000000 
1 1 1    0   25    6 o   15.187   0.3486  233.600   10.577  233.600   10.577   0.0000   0.0000   15.187   0.3486   15.187   0.3486 -0.000000 0.000000 
1 1 1    0   25    7 o   3.6766   1.1281   10.900   6.0751   10.900   6.0751   0.0000   0.0000   3.6766   1.1281   3.6766   1.1281 -0.000000 0.000000 
1 1 1    0   25    8 f   7.0356   0.5942   52.800   8.2240   52.800   8.2240   0.0000   0.0000   7.0356   0.5942   7.0356   0.5942 -0.000000 0.000000 
1 1 1    0   25   10 o   8.5725   0.5597   78.400   9.5022   78.400   9.5022   0.0000   0.0000   8.5725   0.5597   8.5725   0.5597 -0.000000 0.000000 
1 1 1    0   25   11 o   5.0825   1.0985   22.500   7.7850   22.500   7.7850   0.0000   0.0000   5.0825   1.0985   5.0825   1.0985 -0.000000 0.000000 
1 1 1    0   25   12 f   3.2112   1.1514   8.7000   6.6910   8.7000   6.6910   0.0000   0.0000   3.2112   1.1514   3.2112   1.1514 -0.000000 0.000000 
1 1 1    0   25   14 o   3.5698   0.9354   11.667   6.3112   17.200   10.359   8.4000   7.9590   4.1111   1.4452   3.0284   1.1879 -0.000000 0.000000 
1 1 1    0   26    4 o   8.4462   0.5149   74.700   8.6231   74.700   8.6231   0.0000   0.0000   8.4462   0.5149   8.4462   0.5149 -0.000000 0.000000 
1 1 1    0   26    5 o   5.0298   0.8193   21.800   6.2822   21.800   6.2822   0.0000   0.0000   5.0298   0.8193   5.0298   0.8193 -0.000000 0.000000 
1 1 1    0   26    6 o   8.7288   0.5179   80.400   8.9683   80.400   8.9683   0.0000   0.0000   8.7288   0.5179   8.7288   0.5179 -0.000000 0.000000 
1 1 1    0   26    7 o   5.8001   0.9055   30.000   8.1283   30.000   8.1283   0.0000   0.0000   5.8001   0.9055   5.8001   0.9055 -0.000000 0.000000 
1 1 1    0   26    8 o   3.1952   1.1597   8.7000   6.8670   8.7000   6.8670   0.0000   0.0000   3.1952   1.1597   3.1952   1.1597 -0.000000 0.000000 
1 1 1    0   26    9 o   4.4759   1.2551   17.400   7.8231   17.400   7.8231   0.0000   0.0000   4.4759   1.2551   4.4759   1.2551 -0.000000 0.000000 
1 1 1    0   26   11 f   3.1237   1.2103   8.7000   8.1099   8.7000   8.1099   0.0000   0.0000   3.1237   1.2103   3.1237   1.2103 -0.000000 0.000000 
1 1 1    0   26   12 o   4.7310   1.3394   20.800   8.8564   20.800   8.8564   0.0000   0.0000   4.7310   1.3394   4.7310   1.3394 -0.000000 0.000000 
1 1 1    0   27    4 o   0.0000   0.6899   41.900   8.2029   41.900   8.2029   0.0000   0.0000   0.0000   0.6899   0.0000   0.6899 -0.000000 0.000000 
1 1 1    0   27    5 o   6.8539   0.5786   50.400   7.8012   50.400   7.8012   0.0000   0.0000   6.8539   0.5786   6.8539   0.5786 -0.000000 0.000000 
1 1 1    0   27    6 o   11.379   0.4626  134.500   10.488  134.500   10.488   0.0000   0.0000   11.379   0.4626   11.379   0.4626 -0.000000 0.000000 
1 1 1    0   27    7 o   1.2569   0.7162  -8.9000   6.6749  -8.9000   6.6749   0.0000   0.0000   1.2569   0.7162   1.2569   0.7162 -0.000000 0.000000 
1 1 1    0   27    8 o   8.1877   0.5946   72.300   9.6189   72.300   9.6189   0.0000   0.0000   8.1877   0.5946   8.1877   0.5946 -0.000000 0.000000 
1 1 1    0   27    9 o   2.8163   1.1470   6.8000   7.8755   6.8000   7.8755   0.0000   0.0000   2.8163   1.1470   2.8163   1.1470 -0.000000 0.000000 
1 1 1    0   27   10 o   8.7373   0.5453   82.000   9.4439   82.000   9.4439   0.0000   0.0000   8.7373   0.5453   8.7373   0.5453 -0.000000 0.000000 
1 1 1    0   28    4 f   5.6513   0.7793   28.500   7.1132   28.500   7.1132   0.0000   0.0000   5.6513   0.7793   5.6513   0.7793 -0.000000 0.000000 
1 1 1    0   28    5 f   2.4800   1.0138   4.7000   6.1903   4.7000   6.1903   0.0000   0.0000   2.4800   1.0138   2.4800   1.0138 -0.000000 0.000000 
1 1 1    0   28    6 o   3.8035   1.1652   12.800   6.4844   12.800   6.4844   0.0000   0.0000   3.8035   1.1652   3.8035   1.1652 -0.000000 0.000000 
1 1 1    0   28    7 f   2.1852   0.9588   2.8000   6.2968   2.8000   6.2968   0.0000   0.0000   2.1852   0.9588   2.1852   0.9588 -0.000000 0.000000 
1 1 1    1    0    6 o   49.438   1.6483  2487.27  162.152  2474.56  229.421  2499.95  229.213   49.309   2.3384   49.568   2.3237 -0.000000 0.000000 
1 1 1    1    0    7 o   50.901   1.6972  2638.69  171.896  2656.69  243.046  2620.67  243.150   51.079   2.3910   50.723   2.4092 -0.000000 0.000000 
1 1 1    1    0    8 o   9.0561   0.3543   82.839   6.3681   86.077   9.0056   79.600   9.0062   9.2366   0.4907   8.8756   0.5112 -0.000000 0.000000 
1 1 1    1    0    9 o   4.4851   0.2579   20.537   2.2755   21.250   3.1927   19.800   3.2441   4.5684   0.3543   4.4018   0.3747 -0.000000 0.000000 
1 1 1    1    0   10 o   11.829   0.4365  141.195   10.263  142.250   14.547  140.150   14.483   11.874   0.6163   11.785   0.6184 -0.000000 0.000000 
1 1 1    1    0   11 f   12.416   0.2575  154.603   6.3808  156.445   9.0547  152.785   8.9933   12.490   0.3632   12.342   0.3651 -0.000000 0.000000 
1 1 1    1    0   12 o   8.3897   0.3299   71.083   5.4964   72.000   7.8465   70.200   7.7018   8.4431   0.4680   8.3364   0.4653 -0.000000 0.000000 
1 1 1    1    0   13 o   7.7899   0.2289   61.033   3.5512   62.200   5.0597   59.900   4.9854   7.8638   0.3229   7.7161   0.3244 -0.000000 0.000000 
1 1 1    1    0   14 o   6.7549   0.2123   45.987   2.8548   47.384   4.1026   44.676   3.9749   6.8548   0.3006   6.6550   0.3000 -0.000000 0.000000 
1 1 1    1    0   15 o   5.3466   0.2265   28.621   2.3971   31.139   3.4490   26.268   3.3341   5.5767   0.3115   5.1165   0.3289 -0.000000 0.000000 
1 1 1    1    0   16 o   2.2268   0.2654   17.180   2.0596   20.281   2.8842   13.954   2.9420   4.4537   0.3279   0.0000   0.4173 -0.000000 0.000000 
1 1 1    1    0   17 o   2.2704   0.4726   3.5755   1.8713   1.0901   2.4738   6.9000   2.8611   1.5548   0.6384   2.9861   0.6969 -0.000000 0.000000 
1 1 1    1    0   18 o   2.1868   0.5423   3.2969   1.9947   3.5000   3.3747   3.1879   2.4728   2.2621   0.8157   2.1115   0.7148 -0.000000 0.000000 
1 1 1    1    0   19 f   2.9556   0.5210   7.3047   2.1557   5.7000   3.5832   8.2150   2.6987   2.7263   0.8678   3.1849   0.5769 -0.000000 0.000000 
1 1 1    1    0   20 o   2.4408   0.6362   3.9472   3.0012   5.6000   4.4784   2.6000   4.0434   2.7665   0.9562   2.1150   0.8393 -0.000000 0.000000 
1 1 1    1    0   21 o   1.7974   0.5348   1.1590   2.4503   0.7013   3.0450   2.0000   4.1273   1.5751   0.6786   2.0196   0.8268 -0.000000 0.000000 
1 1 1    1    0   22 o   2.6374   0.8616   5.1742   3.5447   5.1742   3.5447   0.0000   0.0000   2.6374   0.8616   2.6374   0.8616 -0.000000 0.000000 
1 1 1    1    0   23 f   2.7913   0.4963   6.2981   2.6711   12.251   3.8451   0.7470   3.7133   3.8809   0.6599   1.7017   0.7413 -0.000000 0.000000 
1 1 1    1    0   24 o   2.6569   0.7222   4.6617   4.0231   4.2000   6.1865   5.0000   5.2957   2.6205   1.0390   2.6934   1.0035 -0.000000 0.000000 
1 1 1    1    0   25 o   1.8576   0.8653  -0.6000   5.7901   0.0000   0.0000  -0.6000   5.7901   1.8576   0.8653   1.8576   0.8653 -0.000000 0.000000 
1 1 1    1    0   26 o   2.0161   0.6334   0.9514   3.7837   2.6000   6.4183   0.0733   4.6841   2.3080   0.9895   1.7242   0.7909 -0.000000 0.000000 
1 1 1    1    0   27 o   3.1284   0.8200   8.4050   4.9690   8.5000   6.8569   8.3000   7.2108   3.1481   1.1531   3.1087   1.1661 -0.000000 0.000000 
1 1 1    1    0   28 o   2.2577   0.6732   3.4581   3.9233   0.7000   7.5606   4.4744   4.5896   2.0925   0.9814   2.4230   0.9219 -0.000000 0.000000 
1 1 1    1    1    4 o   63.459   1.9414  4150.27  241.286  4150.35  381.464  4150.21  311.521   63.266   3.0148   63.653   2.4470 -0.3867149 3.882885 
1 1 1    1    1    5 f   24.024   0.5678  578.612   27.279  574.218   38.240  583.166   38.927   23.932   0.7989   24.117   0.8070 -0.1850948 1.135617 
1 1 1    1    1    6 o   22.726   0.5390  517.673   24.497  520.118   34.801  515.272   34.489   22.779   0.7639   22.673   0.7606 0.1061249 1.077961 
1 1 1    1    1    7 f   37.084   0.8650  1383.67   64.149  1391.85   91.326  1375.70   90.127   37.192   1.2278   36.977   1.2187 0.2146416 1.729917 
1 1 1    1    1    8 o   11.480   0.2951  131.878   6.7763  131.751   9.5776  132.005   9.5888   11.474   0.4174   11.485   0.4174 -0.1104259E-01 0.5902956 
1 1 1    1    1    9 o   17.824   0.4306  318.107   15.346  322.630   22.022  313.838   21.396   17.947   0.6135   17.701   0.6044 0.2457638 0.8612174 
1 1 1    1    1   10 o   13.366   0.3358  178.830   8.9756  177.864   12.631  179.815   12.757   13.329   0.4738   13.402   0.4759 -0.7285595E-01 0.6715644 
1 1 1    1    1   11 o   15.127   0.2008  228.901   6.0740  231.718   8.6739  226.190   8.5085   15.219   0.2850   15.036   0.2829 0.1825695 0.4015732 
1 1 1    1    1   12 o   13.631   0.1915  185.854   5.2186  183.452   7.2969  188.368   7.4663   13.541   0.2694   13.721   0.2721 -0.1801262 0.3829230 
1 1 1    1    1   13 o   15.494   0.2223  240.575   6.8197  239.363   10.388  241.493   9.0405   15.458   0.3360   15.530   0.2911 -0.7206535E-01 0.4445637 
1 1 1    1    1   14 o   5.2522   0.1696   27.730   1.7645   27.406   2.6766   27.979   2.3465   5.2236   0.2562   5.2808   0.2222 -0.5722857E-01 0.3391185 
1 1 1    1    1   15 o   8.0903   0.1484   64.954   2.4005   62.700   3.3659   67.286   3.4246   7.9481   0.2117   8.2325   0.2080 -0.2844296 0.2968079 
1 1 1    1    1   16 o   2.4911   0.3228   6.9632   1.4712   4.8635   2.4001   8.2272   1.8621   2.1305   0.5570   2.8517   0.3265 -0.7211831 0.6456338 
1 1 1    1    1   17 f   1.8006   0.3622   3.2655   1.3707   2.5557   1.8162   4.2050   2.0894   1.6007   0.5064   2.0005   0.5181 -0.3998735 0.7244768 
1 1 1    1    1   18 o   2.0086   0.4293   3.5678   1.6517   2.9242   1.8845   5.7000   3.4301   1.6890   0.5128   2.3283   0.6885 -0.6393048 0.8585039 
1 1 1    1    1   19 o   1.7538   0.4151   3.1740   1.6517   3.3224   1.9958   2.8513   2.9426   1.7588   0.5264   1.7488   0.6419 0.1000082E-01 0.8301183 
1 1 1    1    1   20 o   1.6545   0.3790   2.7623   1.4869   1.5441   2.3025   3.6337   1.9474   1.4593   0.5609   1.8497   0.5100 -0.3903768 0.7580382 
1 1 1    1    1   21 f   1.8811   0.4433   3.4890   1.8824   3.1685   3.3320   3.6393   2.2814   1.8906   0.6847   1.8715   0.5634 0.1909256E-01 0.8866834 
1 1 1    1    1   22 o   1.5228   0.4268   1.4366   1.9407   2.2063   2.4051   0.0000   3.2857   1.5914   0.5809   1.4542   0.6256 0.1372274 0.8536896 
1 1 1    1    1   23 o   2.7161   0.4867   8.0684   2.7760   11.584   3.9657   4.6905   3.8873   3.2739   0.6285   2.1584   0.7433 1.115465 0.9734200 
1 1 1    1    1   24 o   3.0875   0.4199   9.8384   2.4278   10.992   4.1633   9.2442   2.9885   3.1777   0.6759   2.9972   0.4986 0.1805382 0.8398452 
1 1 1    1    1   25 f   2.4120   0.4304   5.3775   2.8494   12.161   3.8622  -2.7255   4.2210   3.4147   0.5655   1.4093   0.6489 2.005438 0.8607187 
1 1 1    1    1   26 o   2.1996   0.5373   4.9322   2.9459   7.5875   4.4560   2.8706   3.9263   2.5454   0.7914   1.8539   0.7268 0.6915683 1.074557 
1 1 1    1    1   27 o   2.1841   0.5217   5.4082   2.4421   6.0626   5.0647   5.2100   2.7875   2.2554   0.8395   2.1128   0.6195 0.1426821 1.043352 
1 1 1    1    1   28 o   2.1282   0.6118   3.8696   3.7614   2.3074   4.4630   7.7000   6.9885   1.7922   0.7478   2.4641   0.9686 -0.6719403 1.223690 
1 1 1    1    2    4 o   43.020   1.0021  1865.75   86.219  1858.15  121.342  1873.51  122.531   42.932   1.4132   43.108   1.4212 -0.1750984 2.004235 
1 1 1    1    2    5 o   27.818   0.7050  778.353   38.953  764.829   58.347  789.228   52.320   27.593   1.0573   28.044   0.9328 -0.4507389 1.409977 
1 1 1    1    2    6 o   39.867   0.9293  1600.63   74.094  1603.23  104.963  1598.05  104.608   39.899   1.3153   39.835   1.3130 0.6408310E-01 1.858531 
1 1 1    1    2    7 o   27.163   0.6383  739.993   34.661  751.307   49.818  729.378   48.255   27.363   0.9103   26.962   0.8949 0.4007168 1.276508 
1 1 1    1    2    8 o   15.155   0.3728  229.668   11.290  236.190   16.401  223.795   15.565   15.359   0.5339   14.951   0.5205 0.4079905 0.7456675 
1 1 1    1    2    9 f   8.2266   0.2680   66.927   4.3781   61.439   5.7808   74.310   6.7046   7.8359   0.3689   8.6174   0.3890 -0.7814932 0.5360922 
1 1 1    1    2   10 f   21.236   0.5058  451.914   21.473  445.110   29.883  459.178   30.876   21.071   0.7091   21.401   0.7214 -0.3294563 1.011534 
1 1 1    1    2   11 o   22.692   0.2602  515.298   11.808  518.586   16.815  512.098   16.587   22.763   0.3693   22.621   0.3666 0.1427250 0.5204121 
1 1 1    1    2   12 f   22.203   0.2570  493.185   11.404  485.447   15.791  501.618   16.486   22.021   0.3586   22.384   0.3683 -0.3631191 0.5139782 
1 1 1    1    2   13 o   4.0514   0.1647   16.434   1.3335   15.648   1.8794   17.230   1.8924   3.9538   0.2377   4.1490   0.2281 -0.1951854 0.3293864 
1 1 1    1    2   14 o   7.9800   0.1710   64.007   2.7290   62.677   3.8277   65.382   3.8918   7.8956   0.2424   8.0644   0.2413 -0.1687536 0.3420227 
1 1 1    1    2   15 o   2.9686   0.2180   8.8841   1.2644   7.2919   1.8867   10.182   1.7035   2.7275   0.3459   3.2097   0.2654 -0.4821737 0.4359480 
1 1 1    1    2   16 o   4.1628   0.1831   17.426   1.5209   19.128   2.1869   15.831   2.1166   4.3604   0.2508   3.9651   0.2669 0.3952253 0.3662284 
1 1 1    1    2   17 o   2.7194   0.2989   7.6692   1.5630   6.6434   2.3004   8.5488   2.1303   2.5242   0.4731   2.9146   0.3655 -0.3903923 0.5977827 
1 1 1    1    2   18 o   2.5305   0.3048   6.9270   1.4166   7.7750   1.7954   5.5284   2.3057   2.7771   0.3232   2.2839   0.5168 0.4932387 0.6096007 
1 1 1    1    2   19 o   2.5416   0.3894   6.9828   1.9071   8.0470   2.9412   6.2109   2.5050   2.7053   0.5620   2.3779   0.5391 0.3274035 0.7787655 
1 1 1    1    2   20 o   2.6257   0.6660   7.5034   3.5031   7.5034   3.5031   0.0000   0.0000   2.6257   0.6660  ?   ?       ?      ? 
1 1 1    1    2   21 o   2.0006   0.4149   4.4186   1.8488   1.9783   3.1983   5.6432   2.2656   1.6944   0.6583   2.3068   0.5051 -0.6124152 0.8297338 
1 1 1    1    2   22 o   1.9503   0.5048   3.4369   2.5695   3.1726   3.8022   3.6589   3.4859   1.9331   0.7258   1.9675   0.7018 -0.3444207E-01 1.009658 
1 1 1    1    2   23 o   1.8691   0.4983   2.7788   2.4103   3.6000   4.2369   2.3858   2.9307   2.0393   0.7661   1.6988   0.6374 0.3404790 0.9965852 
1 1 1    1    2   24 o   2.7035   0.4221   7.7860   2.3593   3.8719   3.2646   12.065   3.4134   1.9826   0.6813   3.4244   0.4984 -1.441763 0.8441168 
1 1 1    1    2   25 f   2.4711   0.4842   5.7775   2.4623   3.5325   3.0106   10.313   4.2793   1.8925   0.6540   3.0498   0.7142 -1.157234 0.9683791 
1 1 1    1    2   26 o   2.6139   0.5160   7.4316   2.8960   11.749   4.5410   4.4717   3.7599   3.1749   0.7303   2.0528   0.7292 1.122113 1.032082 
1 1 1    1    2   27 o   2.1484   0.5931   5.0222   3.6907   5.6703   5.2736   4.4000   5.1670   2.2207   0.8499   2.0761   0.8275 0.1446333 1.186216 
1 1 1    1    2   28 o   2.7844   0.7106   10.703   5.2753   14.900   7.5499   6.7000   7.3740   3.1897   1.0350   2.3791   0.9738 0.8106067 1.421117 
1 1 1    1    3    0 o   44.714   2.1526  2063.81  190.449  2069.00  269.139  2058.60  269.532   44.774   3.0377   44.654   3.0507 -0.000000 0.000000 
1 1 1    1    3    2 f   71.444   5.1331  5650.50  733.467  5650.50  733.467   0.0000   0.0000   71.444   5.1331  ?   ?       ?      ? 
1 1 1    1    3    3 o   50.586   1.5258  2619.27  152.783  2701.18  204.062  2514.78  230.475   51.564   1.9787   49.607   2.3230 1.957558 3.051512 
1 1 1    1    3    4 o   78.239   2.1510  6351.24  336.570  6391.95  479.320  6311.65  472.713   78.476   3.0539   78.003   3.0301 0.4723587 4.302094 
1 1 1    1    3    5 o   33.785   0.7895  1147.11   53.342  1155.88   76.073  1138.63   74.817   33.911   1.1216   33.659   1.1114 0.2525063 1.579012 
1 1 1    1    3    6 o   31.776   0.7437  1014.32   47.264  1013.35   66.744  1015.28   66.939   31.761   1.0507   31.791   1.0528 -0.3001404E-01 1.487406 
1 1 1    1    3    7 o   30.374   0.7119  926.519   43.244  926.765   61.151  926.274   61.163   30.378   1.0065   30.370   1.0070 0.8104324E-02 1.423713 
1 1 1    1    3    8 o   9.3575   0.2536   87.599   4.7452   88.462   6.7703   86.765   6.6527   9.4028   0.3600   9.3122   0.3572 0.9057808E-01 0.5071565 
1 1 1    1    3    9 o   35.104   0.8881  1240.10   61.616  1248.78   94.824  1233.75   81.062   35.191   1.3473   35.017   1.1575 0.1742859 1.776198 
1 1 1    1    3   10 o   11.653   0.3003  135.669   6.9897  140.725   10.207  131.205   9.5913   11.857   0.4304   11.449   0.4189 0.4078112 0.6005937 
1 1 1    1    3   11 o   26.656   0.3162  712.695   16.821  734.986   23.274  688.315   24.339   27.095   0.4295   26.218   0.4642 0.8769150 0.6323884 
1 1 1    1    3   12 o   5.2823   0.1588   27.879   1.6756   29.875   2.4146   26.025   2.3270   5.4645   0.2209   5.1002   0.2281 0.3643398 0.3175813 
1 1 1    1    3   13 o   3.6030   0.2080   12.781   1.4320   13.753   2.4523   12.279   1.7641   3.7042   0.3310   3.5018   0.2519 0.2024443 0.4159486 
1 1 1    1    3   14 o   10.345   0.1611  107.918   3.3003  106.779   4.3614  109.444   5.0482   10.288   0.2120   10.402   0.2427 -0.1134968 0.3222016 
1 1 1    1    3   15 o   2.9529   0.2882   9.2055   1.5379   10.990   1.9797   6.4887   2.4423   3.3444   0.2960   2.5613   0.4947 0.7830772 0.5764586 
1 1 1    1    3   16 o   3.8017   0.1858   14.533   1.4113   13.640   1.9872   15.441   2.0047   3.6834   0.2697   3.9201   0.2557 -0.2366483 0.3716805 
1 1 1    1    3   17 o   2.7960   0.3201   8.2069   1.5270   7.6508   2.9248   8.4153   1.7903   2.6976   0.5604   2.8944   0.3093 -0.1967642 0.6401081 
1 1 1    1    3   18 o   2.3629   0.3556   5.9861   1.6620   7.6169   2.2844   4.1523   2.4224   2.7390   0.4170   1.9867   0.5761 0.7522535 0.7111732 
1 1 1    1    3   19 o   2.1136   0.3697   4.6153   1.5511   6.6870   2.5007   3.3199   1.9775   2.4729   0.5220   1.7543   0.5237 0.7186658 0.7394274 
1 1 1    1    3   20 o   2.3242   0.4778   4.7223   2.4404   2.1131   3.0234   9.6000   4.1338   1.6802   0.6434   2.9681   0.7066 -1.287850 0.9556271 
1 1 1    1    3   21 o   1.8108   0.4432   3.0018   2.0633   4.4445   2.7275   1.0718   3.1547   2.0582   0.6152   1.5634   0.6381 0.4948534 0.8863629 
1 1 1    1    3   22 o   1.6959   0.5051   0.8719   2.6665   0.7445   3.1418   1.2000   5.0418   1.5088   0.6283   1.8830   0.7909 -0.3742182 1.010136 
1 1 1    1    3   23 f   2.6972   0.3806   8.3054   1.9923   4.2536   2.9750   11.600   2.6826   2.0220   0.6490   3.3724   0.3977 -1.350404 0.7612024 
1 1 1    1    3   24 o   2.0579   0.5806   2.3500   3.2424   4.8000   6.3187   1.4743   3.7778   2.3996   0.9272   1.7162   0.6991 0.6833797 1.161278 
1 1 1    1    3   25 o   2.2018   0.6997   5.1800   3.4642   0.0000   0.0000   5.1800   3.4642  ?   ?    2.2018   0.6997      ?      ? 
1 1 1    1    3   26 o   1.9045   0.4760   3.3936   2.3088   5.7098   3.5957   1.7687   3.0116   2.2325   0.7132   1.5765   0.6306 0.6560497 0.9520195 
1 1 1    1    3   27 o   2.2007   0.5529   5.6765   2.9602   5.9109   3.5586   5.1500   5.3337   2.2287   0.7093   2.1728   0.8485 0.5590844E-01 1.105862 
1 1 1    1    3   28 o   1.9364   0.5177   3.6322   2.7104   6.0092   4.4169   2.1966   3.4326   2.2197   0.7902   1.6532   0.6690 0.5665135 1.035369 
1 1 1    1    4    0 o   44.854   3.0541  2077.00  271.062  2077.00  271.062   0.0000   0.0000   44.854   3.0541   44.854   3.0541 -0.000000 0.000000 
1 1 1    1    4    2 o   38.072   1.8102  1485.47  137.608  1532.20  201.605  1444.70  188.292   38.612   2.6106   37.533   2.5084 1.079891 3.620401 
1 1 1    1    4    3 o   37.726   1.2536  1441.39   94.588  1437.10  133.389  1445.74  134.150   37.670   1.7705   37.782   1.7753 -0.1117210 2.507285 
1 1 1    1    4    4 f   32.972   0.9931  1101.02   64.829  1135.97   86.600  1056.45   97.779   33.591   1.2890   32.353   1.5111 1.237774 1.986241 
1 1 1    1    4    5 o   32.603   0.7626  1067.06   49.689  1091.09   72.026  1045.24   68.638   32.951   1.0929   32.255   1.0640 0.6957130 1.525289 
1 1 1    1    4    6 f   19.661   0.4713  386.673   18.506  376.497   25.405  398.178   27.012   19.386   0.6552   19.935   0.6775 -0.5491562 0.9425068 
1 1 1    1    4    7 o   8.2429   0.2322   67.853   3.8230   65.653   5.2486   70.339   5.5796   8.1009   0.3240   8.3849   0.3327 -0.2840147 0.4643774 
1 1 1    1    4    8 o   16.622   0.4056  276.258   13.465  268.804   18.477  284.698   19.662   16.384   0.5639   16.860   0.5831 -0.4765873 0.8111457 
1 1 1    1    4    9 o   15.736   0.4170  248.283   13.010  249.919   17.323  246.168   19.706   15.798   0.5483   15.675   0.6286 0.1225080 0.8340961 
1 1 1    1    4   10 o   9.3542   0.1792   87.470   3.3151   87.936   5.0922   87.127   4.3674   9.3756   0.2716   9.3328   0.2340 0.4275990E-01 0.3584636 
1 1 1    1    4   11 o   8.5543   0.1871   73.155   3.1990   70.556   4.4570   75.918   4.5944   8.3977   0.2654   8.7110   0.2637 -0.3132925 0.3741187 
1 1 1    1    4   12 o   12.437   0.1847  154.788   4.5935  155.397   6.5198  154.189   6.4727   12.461   0.2616   12.412   0.2607 0.4850864E-01 0.3693555 
1 1 1    1    4   13 o   7.7842   0.1476   60.687   2.2982   60.091   3.2708   61.269   3.2298   7.7463   0.2111   7.8221   0.2065 -0.7581854E-01 0.2952886 
1 1 1    1    4   14 o   6.1315   0.1469   26.554   1.7680   29.913   2.8525   24.459   2.2530   6.5539   0.2176   5.7091   0.1973 0.8448205 0.2937551 
1 1 1    1    4   15 o   5.4225   0.1631   28.518   1.7678   27.724   2.4429   29.392   2.5614   5.3419   0.2287   5.5031   0.2327 -0.1612749 0.3262531 
1 1 1    1    4   16 o   3.7300   0.2019   13.773   1.4937   15.650   2.3020   12.408   1.9630   3.9458   0.2917   3.5142   0.2793 0.4316034 0.4038503 
1 1 1    1    4   17 f   7.4039   0.1704   55.123   2.5107   53.333   3.7063   56.641   3.4132   7.2913   0.2542   7.5165   0.2270 -0.2251654 0.3408051 
1 1 1    1    4   18 o   2.6348   0.4529   7.5341   2.3474   7.6345   3.1041   7.4000   3.5875   2.6624   0.5976   2.6073   0.6807 0.5510855E-01 0.9057937 
1 1 1    1    4   19 o   2.4092   0.3398   6.1501   1.6120   3.3833   2.1729   9.5365   2.4039   1.7789   0.5526   3.0396   0.3954 -1.260626 0.6795079 
1 1 1    1    4   20 o   2.3790   0.3718   5.9310   1.7228   7.3404   2.5840   4.8032   2.3116   2.6356   0.5086   2.1225   0.5425 0.5131001 0.7436433 
1 1 1    1    4   21 o   1.6344   0.4442   1.7798   1.9214   1.3551   2.3156   2.7184   3.4423   1.4346   0.5594   1.8343   0.6903 -0.3997227 0.8884565 
1 1 1    1    4   22 o   1.9958   0.4409   4.0855   2.1643   6.3092   2.8472   1.0415   3.3311   2.4114   0.5942   1.5802   0.6516 0.8311436 0.8818373 
1 1 1    1    4   23 o   1.8081   0.4897   2.3173   2.3981   3.6894   4.0271   1.5634   2.9851   2.0296   0.7500   1.5867   0.6301 0.4428411 0.9794862 
1 1 1    1    4   24 o   2.9236   0.4670   9.5133   2.7102   11.281   3.5455   7.0279   4.2035   3.3040   0.5366   2.5432   0.7645 0.7608316 0.9340080 
1 1 1    1    4   25 o   2.3830   0.4784   6.6962   2.6965   9.4607   3.3106   1.2475   4.6478   2.9543   0.5810   1.8118   0.7601 1.142539 0.9567254 
1 1 1    1    4   26 o   3.2158   0.5542   11.426   3.3238   9.3895   3.9698   16.200   6.0787   2.8203   0.7055   3.6112   0.8549 -0.7909443 1.108445 
1 1 1    1    4   27 o   2.9128   0.4614   9.8749   2.6341   12.114   3.8539   7.9113   3.6086   3.2505   0.6153   2.5752   0.6877 0.6752908 0.9228002 
1 1 1    1    4   28 o   2.2791   0.6024   4.4201   2.9909   2.7857   3.2976   12.000   7.1016   1.7087   0.6672   2.8496   1.0033 -1.140867 1.204873 
1 1 1    1    5    1 f   37.478   1.7829  1440.85  133.634  1435.20  188.161  1446.60  189.824   37.406   2.5151   37.549   2.5276 -0.1435623 3.565784 
1 1 1    1    5    2 o   33.816   1.6054  1167.11  108.545  1182.20  155.850  1152.90  151.263   34.022   2.2904   33.610   2.2503 0.4120331 3.210898 
1 1 1    1    5    3 o   35.851   1.4640  1310.94   99.350  1297.70  169.981  1317.80  122.441   35.612   2.3865   36.090   1.6963 -0.4780235 2.927976 
1 1 1    1    5    4 o   17.190   0.5895  296.311   20.266  297.379   28.828  295.268   28.495   17.220   0.8370   17.159   0.8303 0.6081009E-01 1.179011 
1 1 1    1    5    5 o   19.677   0.5452  388.152   21.455  388.245   30.370  388.060   30.315   19.680   0.7716   19.675   0.7704 0.4606247E-02 1.090342 
1 1 1    1    5    6 o   23.516   0.5573  553.245   26.163  573.318   38.421  535.889   35.725   23.912   0.8034   23.120   0.7726 0.7913589 1.114604 
1 1 1    1    5    7 o   8.5259   0.2583   72.399   4.3356   70.901   5.6263   74.589   6.8030   8.4182   0.3342   8.6336   0.3940 -0.2153416 0.5166196 
1 1 1    1    5    8 o   39.605   0.9249  1580.66   73.254  1568.42  102.578  1593.40  104.646   39.450   1.3001   39.760   1.3160 -0.3091888 1.849882 
1 1 1    1    5    9 f   16.178   0.3962  261.300   12.787  251.340   17.350  273.143   18.919   15.842   0.5476   16.513   0.5728 -0.6716757 0.7924775 
1 1 1    1    5   10 o   32.263   0.3739  1041.12   23.786  1033.70   31.089  1051.60   36.940   32.129   0.4838   32.397   0.5701 -0.2682800 0.7477356 
1 1 1    1    5   11 o   8.3648   0.1898   69.968   3.1740   68.603   4.4119   71.432   4.5696   8.2803   0.2664   8.4493   0.2704 -0.1689434 0.3796009 
1 1 1    1    5   12 o   4.7396   0.1947   22.854   1.7724   23.899   2.2441   21.123   2.8895   4.8867   0.2296   4.5925   0.3146 0.2941785 0.3894741 
1 1 1    1    5   13 f   7.4190   0.1652   54.533   2.4218   51.155   3.1529   59.396   3.7823   7.1432   0.2207   7.6948   0.2458 -0.5515833 0.3303156 
1 1 1    1    5   14 o   7.1714   0.1514   50.934   2.1709   52.351   3.1188   49.602   3.0236   7.2682   0.2145   7.0746   0.2137 0.1936283 0.3028123 
1 1 1    1    5   15 o   1.2967   0.3316   1.5017   1.1195   0.9972   1.6877   1.8982   1.4960   1.2151   0.4765   1.3782   0.4613 -0.1630076 0.6632190 
1 1 1    1    5   16 o   6.9532   0.1788   48.762   2.4605   50.442   3.2829   46.609   3.7167   7.0924   0.2314   6.8140   0.2727 0.2784595 0.3576906 
1 1 1    1    5   17 o   1.4742   0.3874   1.6702   1.5601   2.4073   2.0311   0.6094   2.4367   1.5925   0.5375   1.3560   0.5580 0.2365713 0.7747390 
1 1 1    1    5   18 o   2.2949   0.3607   5.9245   1.6048   4.1962   2.6448   6.9317   2.0190   1.9855   0.6085   2.6042   0.3876 -0.6186606 0.7214625 
1 1 1    1    5   19 o   1.9538   0.4338   4.2845   1.9809   5.4744   2.3501   1.3646   3.6814   2.2433   0.5319   1.6643   0.6855 0.5789963 0.8676238 
1 1 1    1    5   20 o   1.7342   0.4588   2.5122   1.9438   2.8561   2.2023   1.3000   4.1352   1.6993   0.5594   1.7692   0.7273 -0.6988716E-01 0.9175332 
1 1 1    1    5   21 o   2.1275   0.4377   4.3868   2.1073   7.4458   3.1857   2.0072   2.8098   2.6270   0.6169   1.6280   0.6210 0.9989693 0.8753327 
1 1 1    1    5   22 o   2.2771   0.4691   5.5045   2.2167   6.1388   3.6087   5.1201   2.8091   2.3765   0.7070   2.1777   0.6169 0.1988354 0.9382948 
1 1 1    1    5   23 o   2.2544   0.4698   5.5133   2.3324   6.9500   3.1357   3.7340   3.4896   2.5288   0.6239   1.9800   0.7026 0.5487539 0.9396261 
1 1 1    1    5   24 o   2.2385   0.5553   4.7739   2.8482   4.5725   3.3495   5.3000   5.4123   2.1058   0.6897   2.3713   0.8705 -0.2655034 1.110622 
1 1 1    1    5   25 o   2.4285   0.5409   6.5362   2.9281   6.4313   4.3355   6.6241   3.9705   2.4173   0.7843   2.4398   0.7452 -0.2244949E-01 1.081860 
1 1 1    1    5   26 o   1.5530   0.4869  -0.0500   2.9414   0.0553   3.7461  -0.2194   4.7497   1.4862   0.6531   1.6198   0.7224 -0.1335362 0.9738675 
1 1 1    1    5   27 o   2.6506   0.5268   8.4466   3.0573   5.2601   4.2401   11.897   4.4124   2.1470   0.7732   3.1543   0.7158 -1.007260 1.053664 
1 1 1    1    5   28 o   1.7438   0.5323   1.7258   3.2559   1.4730   4.0314   2.2000   5.5212   1.6322   0.6973   1.8554   0.8045 -0.2232673 1.064601 
1 1 1    1    6    1 f   26.022   1.2368  684.708   64.291  703.600   93.698  667.900   88.377   26.356   1.7776   25.689   1.7201 0.6669369 2.473569 
1 1 1    1    6    2 f   39.375   1.8775  1595.13  147.850  1590.50  208.652  1599.80  209.533   39.319   2.6534   39.432   2.6569 -0.1133041 3.754916 
1 1 1    1    6    3 o   51.505   2.1171  2773.22  208.705  2665.80  345.345  2835.02  261.953   50.431   3.4239   52.579   2.4911 -2.147881 4.234239 
1 1 1    1    6    4 o   40.651   1.3491  1676.58  109.632  1651.85  152.394  1703.10  157.834   40.346   1.8886   40.955   1.9269 -0.6089172 2.698110 
1 1 1    1    6    5 o   4.6287   0.2495   21.417   2.3085   22.550   3.3141   20.350   3.2175   4.7475   0.3490   4.5099   0.3567 0.2375770 0.4990765 
1 1 1    1    6    6 o   41.682   1.1258  1755.28   93.798  1788.06  135.350  1724.99  130.105   42.051   1.6093   41.313   1.5746 0.7385025 2.251540 
1 1 1    1    6    7 o   31.922   0.7477  1023.74   47.722  1038.32   68.560  1010.04   66.466   32.141   1.0666   31.703   1.0483 0.4380989 1.495451 
1 1 1    1    6    8 o   18.414   0.4453  339.689   16.397  337.221   23.024  342.229   23.356   18.346   0.6275   18.482   0.6319 -0.1354923 0.8905089 
1 1 1    1    6    9 o   17.396   0.2670  302.995   8.8120  303.263   10.863  302.478   15.069   17.410   0.3120   17.383   0.4334 0.2684593E-01 0.5340357 
1 1 1    1    6   10 o   49.821   0.5087  2490.38   50.669  2470.56   70.698  2511.31   72.655   49.619   0.7124   50.023   0.7262 -0.4041710 1.017300 
1 1 1    1    6   11 o   15.918   0.2099  253.613   6.6818  255.359   9.4524  251.870   9.4466   15.973   0.2959   15.863   0.2978 0.1095829 0.4197752 
1 1 1    1    6   12 o   7.7920   0.1748   60.838   2.7218   58.256   3.8578   63.399   3.8408   7.6270   0.2529   7.9571   0.2413 -0.3300657 0.3495834 
1 1 1    1    6   13 f   12.722   0.1554  163.197   3.9509  159.074   5.4640  167.714   5.7194   12.555   0.2176   12.889   0.2219 -0.3340864 0.3107724 
1 1 1    1    6   14 o   3.5932   0.1966   12.806   1.3906   10.014   1.9355   15.785   1.9992   3.1909   0.3033   3.9955   0.2502 -0.8046360 0.3931516 
1 1 1    1    6   15 o   2.0065   0.3261   4.0970   1.2897   2.8722   1.6882   5.8139   1.9987   1.6592   0.4808   2.3538   0.4408 -0.6946015 0.6522985 
1 1 1    1    6   16 o   2.2115   0.3382   5.1111   1.4469   5.3578   2.1583   4.9097   1.9500   2.2588   0.4917   2.1641   0.4644 0.9476781E-01 0.6763574 
1 1 1    1    6   17 o   3.9015   0.2282   15.028   1.7629   18.027   2.7205   12.857   2.3145   4.2305   0.3215   3.5726   0.3239 0.6579025 0.4564129 
1 1 1    1    6   18 o   1.5406   0.4228   1.6654   1.9185   0.4572   2.7988   2.7361   2.6349   1.3852   0.5859   1.6960   0.6096 -0.3108057 0.8455578 
1 1 1    1    6   19 o   1.8447   0.5213   1.0684   2.5774  -0.1807   2.9498   5.1000   5.2995   1.3596   0.5888   2.3299   0.8604 -0.9702262 1.042591 
1 1 1    1    6   20 o   1.3076   0.5656  -0.2385   2.7166   0.0000   0.0000  -0.2385   2.7166  ?   ?    1.3076   0.5656      ?      ? 
1 1 1    1    6   21 f   1.9440   0.4610   3.5367   2.2094   1.7433   3.0669   5.4717   3.1857   1.6296   0.6413   2.2584   0.6623 -0.6287774 0.9219010 
1 1 1    1    6   22 o   2.4347   0.4999   6.4198   2.6338   4.7176   3.7124   8.1447   3.7371   2.1486   0.7266   2.7208   0.6867 -0.5722232 0.9997956 
1 1 1    1    6   23 f   2.0319   0.4668   3.9407   2.2240   2.3574   2.9402   6.0581   3.4002   1.6984   0.6382   2.3654   0.6815 -0.6669948 0.9336773 
1 1 1    1    6   24 o   2.8230   0.6152   7.8446   3.2807   10.900   7.1898   7.0411   3.6869   3.1094   1.0101   2.5367   0.7026 0.5727551 1.230392 
1 1 1    1    6   25 o   1.8997   0.5926   0.2028   3.5194   2.3000   8.0412  -0.2942   3.9142   2.2735   0.9783   1.5259   0.6692 0.7476076 1.185294 
1 1 1    1    6   26 o   2.4050   0.5548   6.5151   3.1106   3.9962   3.9726   10.507   5.0010   1.9480   0.7395   2.8619   0.8271 -0.9138950 1.109518 
1 1 1    1    6   27 o   1.9154   0.6022  -0.7268   5.0209  -7.9000   7.6111   4.8000   6.6808   1.6049   0.7763   2.2259   0.9207 -0.6209828 1.204308 
1 1 1    1    6   28 o   2.3513   0.5458   5.7095   2.5876   4.2155   2.9329   10.957   5.4966   1.8978   0.6459   2.8048   0.8801 -0.9069827 1.091685 
1 1 1    1    7    1 o   13.384   0.9529  179.800   25.507  179.800   25.507   0.0000   0.0000   13.384   0.9529  ?   ?       ?      ? 
1 1 1    1    7    2 f   17.385   0.8464  303.949   29.424  308.100   42.140  300.000   41.102   17.500   1.2040   17.270   1.1900 0.2303829 1.692823 
1 1 1    1    7    3 o   12.536   0.6349  157.621   15.915  154.900   22.197  160.500   22.831   12.425   0.8932   12.647   0.9026 -0.2221603 1.269870 
1 1 1    1    7    4 o   35.438   1.1786  1268.87   83.427  1236.66  114.603  1305.18  121.684   34.967   1.6387   35.909   1.6943 -0.9416656 2.357149 
1 1 1    1    7    5 o   17.704   0.6069  314.429   21.490  314.622   30.375  314.237   30.409   17.709   0.8576   17.698   0.8591 0.1093292E-01 1.213883 
1 1 1    1    7    6 o   18.794   0.6430  354.185   24.148  362.339   35.001  346.778   33.359   18.999   0.9211   18.588   0.8973 0.4106426 1.285923 
1 1 1    1    7    7 o   37.168   1.0055  1394.16   74.713  1416.35  107.534  1373.45  103.882   37.450   1.4357   36.886   1.4082 0.5646553 2.010998 
1 1 1    1    7    8 f   26.681   0.4197  713.178   22.392  716.338   31.866  710.096   31.473   26.739   0.5959   26.623   0.5911 0.1163521 0.8393036 
1 1 1    1    7    9 f   16.600   0.2152  275.723   7.1442  276.967   10.134  274.493   10.073   16.637   0.3045   16.563   0.3041 0.7444954E-01 0.4303699 
1 1 1    1    7   10 o   20.969   0.2508  440.151   10.517  438.158   14.813  442.177   14.934   20.921   0.3540   21.017   0.3553 -0.9565353E-01 0.5015596 
1 1 1    1    7   11 o   9.8201   0.1851   96.486   3.6009   96.906   5.4941   96.169   4.7677   9.8381   0.2792   9.8020   0.2432 0.3605461E-01 0.3702896 
1 1 1    1    7   12 o   25.290   0.2183  641.568   11.012  630.006   14.974  655.183   16.249   25.046   0.2989   25.534   0.3182 -0.4882698 0.4365795 
1 1 1    1    7   13 o   8.2568   0.1696   66.024   2.7354   62.421   3.4703   71.936   4.4449   7.9527   0.2182   8.5609   0.2596 -0.6082039 0.3391175 
1 1 1    1    7   14 o   13.503   0.2005  194.981   5.3298  193.258   6.9493  197.442   8.3056   13.510   0.2572   13.495   0.3077 0.1525879E-01 0.4010481 
1 1 1    1    7   15 o   2.7836   0.3156   8.0750   1.5535   8.2375   1.8599   7.7000   2.8256   2.8613   0.3250   2.7058   0.5410 0.1554773 0.6311506 
1 1 1    1    7   16 o   4.2685   0.2220   18.396   1.8506   17.886   2.9309   18.734   2.3865   4.2167   0.3475   4.3202   0.2762 -0.1035228 0.4439257 
1 1 1    1    7   17 f   2.2348   0.3205   5.2366   1.4052   6.1322   1.9737   4.3160   2.0010   2.4563   0.4018   2.0133   0.4994 0.4429951 0.6409301 
1 1 1    1    7   18 o   2.6748   0.4404   8.4726   2.4006   4.9992   3.8162   10.747   3.0881   2.1509   0.7367   3.1987   0.4827 -1.047802 0.8807537 
1 1 1    1    7   19 f   2.0761   0.4385   4.5296   1.9848   5.4233   2.7853   3.6075   2.8291   2.2491   0.6057   1.9030   0.6343 0.3460941 0.8770699 
1 1 1    1    7   20 o   2.0182   0.4223   4.2185   1.8526   5.3177   2.6666   3.1929   2.5757   2.2315   0.5889   1.8049   0.6053 0.4265513 0.8445010 
1 1 1    1    7   21 o   2.1208   0.8504   3.0000   5.4917   0.0000   0.0000   3.0000   5.4917  ?   ?    2.1208   0.8504      ?      ? 
1 1 1    1    7   22 f   2.3190   0.4594   5.8219   2.3263   8.0150   3.2280   3.4520   3.3556   2.7182   0.6089   1.9198   0.6882 0.7984675 0.9188732 
1 1 1    1    7   23 o   1.8145   0.4173   2.4721   2.2692   6.2108   2.8651  -3.8203   3.7169   2.3969   0.5993   1.2320   0.5808 1.164817 0.8345552 
1 1 1    1    7   24 o   2.3499   0.5427   5.8750   2.6730   6.2233   3.0160   4.6000   5.7706   2.3895   0.6242   2.3103   0.8879 0.7921243E-01 1.085381 
1 1 1    1    7   25 o   2.1776   0.5678   3.6898   3.9397   8.8095   5.0107  -4.6000   6.3760   2.7237   0.8380   1.6315   0.7665 1.092157 1.135693 
1 1 1    1    7   26 f   2.0138   0.5932   1.2814   2.5168   10.600   7.9915   0.2554   2.6517   2.7327   1.0462   1.2948   0.5595 1.437943 1.186370 
1 1 1    1    7   27 o   1.7418   0.5024   1.7361   3.1426  -7.6000   6.4306   4.6655   3.6021   1.4562   0.7065   2.0274   0.7145 -0.5711902 1.004815 
1 1 1    1    7   28 o   1.5306   0.4703   0.8690   2.6496   0.9385   3.4592   0.7704   4.1214   1.4920   0.6419   1.5691   0.6874 -0.7705748E-01 0.9405029 
1 1 1    1    8    1 o   40.231   2.7181  1669.30  218.705  1669.30  218.705   0.0000   0.0000   40.231   2.7181  ?   ?       ?      ? 
1 1 1    1    8    2 f   16.281   0.7948  266.500   25.881  266.500   36.555  266.500   36.648   16.281   1.1226   16.281   1.1255 0.2250671E-03 1.589648 
1 1 1    1    8    3 o   36.382   1.7313  1357.36  125.918  1379.20  181.287  1337.00  175.029   36.656   2.4728   36.109   2.4236 0.5467834 3.462508 
1 1 1    1    8    4 f   20.185   0.9679  409.116   39.072   0.0000   0.0000  409.116   39.072  ?   ?    20.185   0.9679      ?      ? 
1 1 1    1    8    5 o   14.399   0.5065  206.975   14.542  197.536   19.654  218.394   21.616   14.039   0.7000   14.760   0.7323 -0.7210207 1.012996 
1 1 1    1    8    6 o   11.038   0.4079  122.011   9.0035  123.000   12.828  121.050   12.640   11.082   0.5788   10.994   0.5749 0.8807278E-01 0.8157795 
1 1 1    1    8    8 o   17.722   0.2575  314.091   9.1198  319.592   13.205  309.074   12.610   17.870   0.3695   17.574   0.3588 0.2960835 0.5150188 
1 1 1    1    8    9 o   28.950   0.3681  839.693   21.308  848.884   30.497  830.926   29.785   29.104   0.5239   28.795   0.5172 0.3087025 0.7361888 
1 1 1    1    8   10 o   1.7516   0.4006   3.1016   1.7582  -1.1000   3.5171   4.5014   2.0301   1.4262   0.6296   2.0770   0.4956 -0.6507312 0.8012517 
1 1 1    1    8   11 o   16.187   0.1601  262.464   5.1828  262.779   7.3240  262.148   7.3352   16.197   0.2261   16.178   0.2267 0.1952362E-01 0.3201752 
1 1 1    1    8   12 o   5.8444   0.1842   35.307   2.1080   36.156   2.7375   34.069   3.3043   5.9487   0.2301   5.7401   0.2878 0.2085485 0.3684913 
1 1 1    1    8   13 o   8.8931   0.1687   77.910   2.9485   76.598   3.8119   79.864   4.6520   8.7917   0.2168   8.9944   0.2586 -0.2027636 0.3374515 
1 1 1    1    8   14 o   1.2728   0.3770   0.1549   1.6384  -0.7000   2.2366   1.1449   2.4069   1.1260   0.4993   1.4195   0.5651 -0.2935803 0.7540692 
1 1 1    1    8   15 o   2.2087   0.3835   4.9671   1.5528   5.4714   2.9475   4.7733   1.8269   2.2815   0.6267   2.1360   0.4422 0.1454492 0.7670294 
1 1 1    1    8   16 f   6.1885   0.1942   39.050   2.3432   41.449   3.0526   35.608   3.6560   6.4270   0.2375   5.9501   0.3072 0.4769106 0.3883104 
1 1 1    1    8   17 o   3.8451   0.3182   15.633   2.1996   16.140   2.6228   14.433   4.0385   3.9816   0.3294   3.7086   0.5445 0.2730348 0.6363571 
1 1 1    1    8   18 o   2.2050   0.3606   5.6057   1.7930   1.1412   2.7670   8.8375   2.3542   1.4756   0.5994   2.9343   0.4012 -1.458702 0.7212707 
1 1 1    1    8   19 o   2.9853   0.3111   9.1359   1.8412   9.8463   2.5124   8.3116   2.7062   3.1157   0.4032   2.8549   0.4740 0.2607789 0.6222489 
1 1 1    1    8   20 o   3.1990   0.3334   10.412   2.1251   11.731   3.1234   9.2754   2.8998   3.3882   0.4609   3.0098   0.4817 0.3783858 0.6667244 
1 1 1    1    8   21 o   2.4644   0.5064   6.7411   2.6024   5.7500   4.4328   7.2623   3.2147   2.3489   0.7940   2.5800   0.6288 -0.2311277 1.012821 
1 1 1    1    8   22 o   1.8714   0.4653   2.8256   2.4543   5.6100   3.2443  -0.9000   3.7527   2.2804   0.6682   1.4624   0.6477 0.8180182 0.9306214 
1 1 1    1    8   23 o   1.8314   0.5353   0.0734   3.3528   4.3186   5.1328  -3.0864   4.4282   2.2308   0.8421   1.4319   0.6612 0.7988997 1.070683 
1 1 1    1    8   24 o   1.7351   0.4932   0.9863   2.8565   4.1094   3.9512  -2.4331   4.1344   2.0636   0.7459   1.4065   0.6456 0.6571386 0.9864722 
1 1 1    1    8   25 o   1.5263   0.4541   0.5035   2.4104  -1.1455   3.2289   2.5789   3.6224   1.2900   0.5837   1.7625   0.6959 -0.4724832 0.9082862 
1 1 1    1    8   26 o   2.1857   0.5813   5.5129   3.3136   2.4000   7.2024   6.3487   3.7320   2.0718   0.9082   2.2996   0.7257 -0.2278287 1.162537 
1 1 1    1    8   27 o   1.6367   0.4869   1.7043   2.6567  -2.3942   5.5524   2.9212   3.0255   1.5640   0.7284   1.7094   0.6462 -0.1453868 0.9737550 
1 1 1    1    9    2 f   38.992   2.6291  1567.50  205.026  1567.50  205.026   0.0000   0.0000   38.992   2.6291  ?   ?       ?      ? 
1 1 1    1    9    3 o   37.855   1.8122  1475.51  137.129  1449.80  190.273  1503.30  197.807   37.524   2.5353   38.186   2.5900 -0.6621132 3.624393 
1 1 1    1    9    4 o   11.337   0.5071  130.485   11.032  122.800   18.111  135.019   13.910   11.064   0.8185   11.610   0.5990 -0.5459328 1.014291 
1 1 1    1    9    5 o   12.530   0.4501  157.180   11.272  153.849   15.601  160.820   16.305   12.391   0.6295   12.668   0.6436 -0.2770691 0.9002521 
1 1 1    1    9    6 o   8.2473   0.3304   68.096   5.4494   68.500   7.7430   67.700   7.6706   8.2715   0.4681   8.2231   0.4664 0.4840851E-01 0.6607621 
1 1 1    1    9    7 o   21.746   0.3609  472.830   15.666  486.378   23.005  461.115   21.392   22.035   0.5220   21.457   0.4985 0.5782852 0.7218009 
1 1 1    1    9    8 o   25.161   0.4024  634.395   20.241  643.855   29.164  625.604   28.116   25.341   0.5754   24.981   0.5627 0.3603344 0.8048619 
1 1 1    1    9    9 f   3.2746   0.2312   10.890   1.4902   8.8916   2.1444   12.756   2.0722   2.9795   0.3599   3.5697   0.2903 -0.5901828 0.4623317 
1 1 1    1    9   10 o   9.5644   0.1738   91.611   3.3250   91.516   4.6942   91.706   4.7103   9.5594   0.2455   9.5693   0.2461 -0.9843826E-02 0.3476433 
1 1 1    1    9   11 o   2.5629   0.4037   6.3695   1.8091   5.6080   2.0838   8.7000   3.6453   2.2993   0.4690   2.8264   0.6573 -0.5270107 0.8074769 
1 1 1    1    9   12 f   4.8969   0.1687   23.754   1.6520   24.307   2.3326   23.197   2.3401   4.9535   0.2354   4.8403   0.2417 0.1131806 0.3374458 
1 1 1    1    9   13 f   6.2717   0.1708   39.843   2.1410   39.065   3.0487   40.599   3.0074   6.2100   0.2455   6.3334   0.2374 -0.1233578 0.3415087 
1 1 1    1    9   14 o   7.0320   0.2283   50.072   3.1521   47.859   4.8938   51.641   4.1207   6.8941   0.3549   7.1698   0.2874 -0.2757611 0.4566738 
1 1 1    1    9   15 f   5.6369   0.1851   31.875   2.0867   32.865   2.9737   30.914   2.9290   5.7233   0.2598   5.5505   0.2639 0.1727271 0.3702811 
1 1 1    1    9   16 o   6.1526   0.1990   38.034   2.4033   38.736   3.7957   37.564   3.1049   6.1954   0.3063   6.1097   0.2541 0.8573198E-01 0.3980018 
1 1 1    1    9   17 o   2.2322   0.3801   5.4810   1.6784   5.9726   2.4068   5.0156   2.3419   2.3325   0.5282   2.1319   0.5466 0.2006016 0.7601343 
1 1 1    1    9   18 o   1.3311   0.4039  -0.0034   1.9251  -2.7000   3.5593   1.1117   2.2888   1.2757   0.5904   1.3865   0.5513 -0.1107664 0.8077630 
1 1 1    1    9   19 o   2.7149   0.4137   8.1827   2.1772   9.7309   2.7952   5.7943   3.4717   3.0922   0.4520   2.3376   0.6930 0.7545335 0.8273548 
1 1 1    1    9   20 o   2.5605   0.4443   6.7939   2.3182   10.279   3.5607   4.2301   3.0542   3.0948   0.5969   2.0262   0.6583 1.068608 0.8886364 
1 1 1    1    9   21 o   3.4686   0.6300   11.553   3.4170   17.400   8.8516   10.529   3.7042   3.8159   1.0997   3.1214   0.6152 0.6944847 1.260084 
1 1 1    1    9   22 o   2.4111   0.5176   6.1856   2.7269   7.4351   4.0191   5.1198   3.7120   2.6043   0.7379   2.2179   0.7260 0.3864043 1.035209 
1 1 1    1    9   23 o   1.8254   0.5244   1.6528   3.0773  -0.9000   4.9333   3.2787   3.9371   1.6859   0.7449   1.9649   0.7385 -0.2790258 1.048864 
1 1 1    1    9   24 o   2.0944   0.5421   3.8374   2.9711   6.3569   4.7070   2.1686   3.8307   2.4100   0.8182   1.7788   0.7113 0.6311723 1.084180 
1 1 1    1    9   25 o   1.9588   0.5604   3.3768   3.4087   2.3799   4.6453   4.5398   5.0174   1.8293   0.7631   2.0884   0.8208 -0.2590131 1.120708 
1 1 1    1    9   26 o   2.8742   0.4751   9.7967   2.6876   10.741   3.7068   8.7500   3.9024   3.0503   0.6285   2.6980   0.7126 0.3522789 0.9501772 
1 1 1    1    9   27 o   1.9808   0.5954   3.3893   3.9602   3.9000   6.7891   3.1260   4.8757   2.0799   0.8970   1.8816   0.7831 0.1983604 1.190709 
1 1 1    1   10    2 o   2.4395   0.5599   6.2000   2.6740   6.2000   2.6740   0.0000   0.0000   2.4395   0.5599  ?   ?       ?      ? 
1 1 1    1   10    3 o   19.239   0.9333  373.429   35.906  374.700   51.212  372.200   50.357   19.270   1.3288   19.208   1.3108 0.6207085E-01 1.866549 
1 1 1    1   10    4 o   16.568   0.4250  274.367   14.046  266.300   19.085  283.900   20.747   16.304   0.5853   16.832   0.6163 -0.5284615 0.8499363 
1 1 1    1   10    5 o   19.071   0.4053  364.184   14.509  365.100   25.371  363.738   17.686   19.083   0.6648   19.060   0.4640 0.2291107E-01 0.8106537 
1 1 1    1   10    6 o   32.598   0.4960  1065.37   32.308  1048.80   44.573  1083.71   46.897   32.333   0.6893   32.863   0.7135 -0.5300407 0.9920835 
1 1 1    1   10    7 o   2.7474   0.2916   7.5586   1.6014   7.9319   2.2807   7.1956   2.2491   2.8144   0.4052   2.6805   0.4195 0.1339343 0.5832668 
1 1 1    1   10    8 o   25.637   0.5035  664.920   24.685  673.421   30.817  649.700   41.235   25.892   0.5951   25.383   0.8123 0.5092258 1.006940 
1 1 1    1   10    9 o   5.6653   0.2397   31.986   2.7073   35.458   4.0072   29.070   3.6721   5.9465   0.3369   5.3841   0.3410 0.5624518 0.4793940 
1 1 1    1   10   10 o   14.657   0.2327  216.406   6.8032  223.682   10.044  210.237   9.2476   14.880   0.3375   14.434   0.3204 0.4469233 0.4653232 
1 1 1    1   10   11 o   6.0887   0.1917   36.589   2.3288   35.605   3.3854   37.473   3.2087   6.0144   0.2814   6.1630   0.2603 -0.1486378 0.3833719 
1 1 1    1   10   12 o   1.5355   0.4153   7.1416   1.7652   6.1713   2.3306   8.4473   2.7036   1.4495   0.5623   1.6216   0.6114 -0.1721009 0.8306610 
1 1 1    1   10   13 o   8.2265   0.2146   66.654   3.2211   71.578   6.0241   64.683   3.8117   8.4253   0.3575   8.0278   0.2374 0.3975096 0.4291490 
1 1 1    1   10   14 f   2.0574   0.4330   4.2065   1.7148   4.4062   3.5500   4.1458   1.9584   2.1289   0.7106   1.9860   0.4948 0.1428109 0.8659414 
1 1 1    1   10   15 o   5.3875   0.1880   29.246   2.0202   31.474   2.8360   26.950   2.8784   5.5977   0.2533   5.1774   0.2780 0.4202662 0.3760936 
1 1 1    1   10   16 o   3.2810   0.2806   11.071   1.8288   12.758   2.6251   9.4810   2.5492   3.5293   0.3719   3.0326   0.4203 0.4967842 0.5612225 
1 1 1    1   10   17 o   1.6344   0.4625   1.3705   2.3202   0.1324   3.0919   2.9663   3.5104   1.4175   0.6082   1.8513   0.6970 -0.4338601 0.9250473 
1 1 1    1   10   18 o   1.7342   0.4990   1.4822   2.7111   3.1072   3.0806  -4.1000   5.7096   1.8487   0.6597   1.6196   0.7489 0.2291216 0.9980224 
1 1 1    1   10   19 o   4.5542   0.2689   21.171   2.4155   20.176   3.6856   21.921   3.1980   4.4538   0.4138   4.6546   0.3435 -0.2007685 0.5377835 
1 1 1    1   10   20 o   2.9162   0.4811   9.3310   2.5970   9.6155   3.0685   8.6128   4.8757   3.0514   0.5028   2.7811   0.8204 0.2702994 0.9622415 
1 1 1    1   10   21 o   2.6776   0.4518   8.4993   2.4269   10.395   2.9560   4.5796   4.2506   3.1813   0.4646   2.1738   0.7750 1.007525 0.9036166 
1 1 1    1   10   22 o   3.4199   0.5832   13.765   4.0376   8.8000   6.7371   16.547   5.0438   2.8635   0.9788   3.9762   0.6343 -1.112646 1.166363 
1 1 1    1   10   23 o   2.1364   0.5755   3.2497   3.4251   1.1745   4.3922   6.4693   5.4710   1.7737   0.7412   2.4990   0.8805 -0.7253280 1.150933 
1 1 1    1   10   24 o   2.6283   0.4385   6.9251   2.7150   14.246   4.0932   1.1745   3.6278   3.6446   0.5615   1.6120   0.6736 2.032625 0.8769543 
1 1 1    1   10   25 f   3.4792   0.4194   14.791   2.6601   8.2793   3.9517   20.186   3.5971   2.5940   0.7306   4.3644   0.4121 -1.770436 0.8387927 
1 1 1    1   10   26 f   1.8849   0.5564   2.5688   3.1104   3.4000   6.2835   2.2990   3.5797   2.0710   0.8771   1.6988   0.6847 0.3722055 1.112708 
1 1 1    1   10   27 o   2.8694   0.6307   10.376   3.4287   14.300   7.8527   9.4514   3.8112   2.9828   1.0545   2.7561   0.6923 0.2266910 1.261457 
1 1 1    1   11    2 f   16.178   0.6073  262.300   19.649  262.300   19.649   0.0000   0.0000   16.178   0.6073  ?   ?       ?      ? 
1 1 1    1   11    4 o   28.180   0.5254  803.105   28.540  774.500   46.663  820.200   36.073   27.761   0.8404   28.599   0.6307 -0.8379803 1.050734 
1 1 1    1   11    5 o   17.840   0.3854  317.877   12.947  322.400   22.563  315.657   15.808   17.927   0.6293   17.753   0.4452 0.1744270 0.7708839 
1 1 1    1   11    6 o   14.940   0.2873  222.532   8.5437  213.402   11.444  234.026   12.841   14.597   0.3920   15.284   0.4201 -0.6872644 0.5745943 
1 1 1    1   11    7 o   7.4093   0.2354   54.969   3.4868   56.188   4.9944   53.810   4.8702   7.4893   0.3334   7.3292   0.3322 0.1601262 0.4707084 
1 1 1    1   11    8 o   11.901   0.2172  142.001   5.1672  139.950   7.1950  144.185   7.4256   11.813   0.3045   11.989   0.3097 -0.1767864 0.4343314 
1 1 1    1   11    9 f   9.3466   0.2174   88.326   4.0631   88.125   5.8110   88.519   5.6833   9.3350   0.3112   9.3583   0.3037 -0.2336025E-01 0.4348339 
1 1 1    1   11   10 o   7.6867   0.2037   58.240   3.0550   58.698   3.9167   57.529   4.8817   7.7110   0.2540   7.6624   0.3185 0.4859829E-01 0.4074006 
1 1 1    1   11   11 o   5.3489   0.2012   26.964   2.1516   25.908   3.0407   28.023   3.0448   5.2498   0.2896   5.4480   0.2794 -0.1981320 0.4024384 
1 1 1    1   11   12 o   6.3138   0.2007   40.103   2.5341   40.135   3.5472   40.069   3.6215   6.3168   0.2808   6.3107   0.2869 0.6043911E-02 0.4014511 
1 1 1    1   11   13 o   4.7011   0.2190   22.238   2.0538   20.469   2.9051   24.006   2.9039   4.5130   0.3219   4.8892   0.2970 -0.3761973 0.4379309 
1 1 1    1   11   14 o   8.2900   0.1669   68.928   2.7658   69.361   3.9830   68.526   3.8436   8.3147   0.2395   8.2653   0.2325 0.4944897E-01 0.3338121 
1 1 1    1   11   15 o   4.3503   0.2331   18.925   1.9650   20.290   3.2517   18.139   2.4663   4.4653   0.3641   4.2353   0.2912 0.2300153 0.4662043 
1 1 1    1   11   16 f   3.6886   0.2928   13.563   2.1169   11.439   2.6900   17.018   3.4309   3.3264   0.4043   4.0508   0.4235 -0.7243972 0.5855126 
1 1 1    1   11   17 o   2.6763   0.4567   8.0219   2.3726   6.0000   4.2284   8.9510   2.8663   2.3955   0.7743   2.9571   0.4847 -0.5615962 0.9134536 
1 1 1    1   11   18 o   7.1237   0.1834   51.046   2.6123   50.987   3.6810   51.107   3.7079   7.1197   0.2585   7.1278   0.2601 -0.8069992E-02 0.3667167 
1 1 1    1   11   19 o   2.1423   0.5413   4.0205   3.3286   7.1165   4.0525  -2.4000   5.8358   2.5532   0.7465   1.7314   0.7840 0.8217561 1.082512 
1 1 1    1   11   20 o   5.7626   0.2205   33.633   2.5393   33.418   3.6559   33.834   3.5297   5.7433   0.3183   5.7819   0.3052 -0.3857613E-01 0.4409835 
1 1 1    1   11   21 o   2.4302   0.5499   5.7089   3.3551   1.3856   4.7523   10.005   4.7374   1.8608   0.7737   2.9996   0.7817 -1.138808 1.099859 
1 1 1    1   11   22 o   3.7964   0.6061   14.121   3.6624   13.037   4.0273   19.300   8.8051   3.5431   0.5683   4.0498   1.0708 -0.5066938 1.212250 
1 1 1    1   11   23 o   2.1271   0.5349   4.2195   2.7433   5.9950   4.7290   3.3190   3.3679   2.3715   0.8197   1.8827   0.6874 0.4887763 1.069751 
1 1 1    1   11   24 o   2.9828   0.5910   11.283   3.6905   12.337   4.9534   9.9677   5.5328   3.1741   0.7847   2.7915   0.8840 0.3826356 1.182017 
1 1 1    1   11   25 o   1.8197   0.5393   1.7515   3.3836  -0.4341   4.6550   4.2000   4.9270   1.5873   0.7110   2.0520   0.8111 -0.4646440 1.078634 
1 1 1    1   11   26 o   2.2635   0.5713   6.2717   3.3133   4.7155   4.6082   7.9372   4.7673   2.0529   0.7922   2.4742   0.8234 -0.4212718 1.142642 
1 1 1    1   12    2 o   13.119   0.5255  172.500   13.789  172.500   13.789   0.0000   0.0000   13.119   0.5255  ?   ?       ?      ? 
1 1 1    1   12    3 o   6.1985   0.4632   38.500   5.7425   38.500   5.7425   0.0000   0.0000   6.1985   0.4632  ?   ?       ?      ? 
1 1 1    1   12    4 o   19.132   0.4175  363.461   14.622  377.600   26.994  357.590   17.395   19.378   0.6965   18.887   0.4605 0.4908257 0.8349985 
1 1 1    1   12    5 o   20.515   0.4381  418.799   16.497  434.700   30.305  412.103   19.666   20.766   0.7297   20.264   0.4852 0.5019588 0.8762712 
1 1 1    1   12    6 o   21.158   0.3052  438.372   11.622  475.200   22.301  424.642   13.617   21.735   0.5130   20.582   0.3308 1.153410 0.6104364 
1 1 1    1   12    7 o   11.036   0.2161  122.268   4.7659  120.988   6.5924  123.669   6.8979   10.976   0.3003   11.095   0.3109 -0.1192446 0.4322228 
1 1 1    1   12    8 o   5.8094   0.2317   35.142   2.6901   36.719   3.8308   33.607   3.7785   5.9417   0.3224   5.6771   0.3328 0.2645850 0.4633220 
1 1 1    1   12    9 o   9.0077   0.2238   79.828   4.0282   77.284   5.7505   82.279   5.6446   8.8705   0.3241   9.1450   0.3086 -0.2744198 0.4475575 
1 1 1    1   12   10 o   2.9012   0.4807   53.630   4.2165   52.880   5.1813   55.100   7.2553   4.2686   0.6069   1.5338   0.7456 2.734769 0.9614223 
1 1 1    1   12   11 o   5.0258   0.2334   25.624   2.3187   24.295   3.5060   26.658   3.0912   4.9057   0.3573   5.1459   0.3004 -0.2401729 0.4668031 
1 1 1    1   12   12 o   6.2432   0.2037   39.132   2.5424   39.294   3.6481   38.978   3.5450   6.2554   0.2916   6.2309   0.2845 0.2452850E-01 0.4073711 
1 1 1    1   12   13 f   4.8361   0.2602   23.633   2.4845   24.075   3.2820   23.040   3.8024   4.8922   0.3354   4.7801   0.3977 0.1120949 0.5203043 
1 1 1    1   12   14 o   1.7465   0.6769   2.2019   3.3748   0.0000   0.0000   2.2019   3.3748  ?   ?    1.7465   0.6769      ?      ? 
1 1 1    1   12   15 f   2.9438   0.3735   9.4061   2.1275   8.4753   3.1411   10.195   2.8918   2.7661   0.5860   3.1216   0.4632 -0.3555019 0.7469620 
1 1 1    1   12   16 o   5.8627   0.1930   34.375   2.2527   31.056   3.0283   38.487   3.3708   5.5486   0.2729   6.1769   0.2729 -0.6283031 0.3859019 
1 1 1    1   12   17 o   7.1977   0.1835   52.140   2.6388   54.441   3.7261   49.825   3.7377   7.3581   0.2532   7.0373   0.2656 0.3208408 0.3669212 
1 1 1    1   12   18 o   5.2733   0.2675   28.546   2.6971   27.098   4.4662   29.377   3.3838   5.1546   0.4332   5.3920   0.3138 -0.2374139 0.5349280 
1 1 1    1   12   19 o   1.7815   0.4654   2.5486   2.3072   0.5813   3.4137   4.2029   3.1304   1.5416   0.6493   2.0214   0.6670 -0.4798303 0.9308458 
1 1 1    1   12   20 o   7.4366   0.1954   55.825   2.9052   56.040   4.1503   55.618   4.0681   7.4501   0.2785   7.4231   0.2740 0.2698231E-01 0.3907320 
1 1 1    1   12   21 o   2.7825   0.4884   6.2783   2.7133   15.378   5.1679   2.8154   3.1881   3.7594   0.7134   1.8057   0.6673 1.953707 0.9768448 
1 1 1    1   12   22 f   2.4309   0.5421   4.2929   2.9553   1.3529   3.4876   11.781   5.5657   1.6440   0.6710   3.2179   0.8515 -1.573941 1.084123 
1 1 1    1   12   23 o   2.8257   0.6811   9.5208   4.4107   9.4867   5.2739   9.6000   8.0453   2.8164   0.8585   2.8350   1.0575 -0.1861668E-01 1.362141 
1 1 1    1   12   24 o   2.4060   0.5751   6.9333   3.1869   5.8655   3.9784   8.8457   5.3239   2.2088   0.7522   2.6033   0.8702 -0.3944302 1.150270 
1 1 1    1   12   25 o   2.0563   0.6216   3.0574   4.4736   4.0687   5.5095   1.1000   7.6647   2.0793   0.8454   2.0333   0.9114 0.4598022E-01 1.243119 
1 1 1    1   12   26 f   1.4988   0.4620   0.4411   2.6875   2.0391   3.4576  -1.9978   4.2715   1.6182   0.6651   1.3794   0.6412 0.2387680 0.9239026 
1 1 1    1   13    2 o   5.7342   0.4577   33.000   5.2495   33.000   5.2495   0.0000   0.0000   5.7342   0.4577  ?   ?       ?      ? 
1 1 1    1   13    3 o   10.167   0.4941  103.900   10.048  103.900   10.048   0.0000   0.0000   10.167   0.4941  ?   ?       ?      ? 
1 1 1    1   13    4 o   8.6686   0.4384   75.600   7.6008   75.600   7.6008   0.0000   0.0000   8.6686   0.4384  ?   ?       ?      ? 
1 1 1    1   13    5 o   10.874   0.3050  118.800   6.6332   0.0000   0.0000  118.800   6.6332  ?   ?    10.874   0.3050      ?      ? 
1 1 1    1   13    6 o   21.412   0.3275  468.018   12.415  494.300   24.188  458.618   14.466   21.631   0.5591   21.194   0.3413 0.4372177 0.6550376 
1 1 1    1   13    7 o   10.759   0.2132  112.810   4.5880  111.595   6.4781  114.032   6.4988   10.702   0.3027   10.816   0.3004 -0.1140938 0.4264549 
1 1 1    1   13    8 o   15.257   0.2241  228.350   6.8376  230.957   9.7381  225.814   9.6028   15.344   0.3173   15.171   0.3165 0.1725903 0.4481769 
1 1 1    1   13    9 o   5.1710   0.2588   27.320   2.6617   31.632   3.9375   23.692   3.6119   5.5484   0.3548   4.7936   0.3767 0.7547569 0.5175356 
1 1 1    1   13   10 o   12.277   0.2490  151.976   6.1135  149.993   8.6764  153.931   8.6156   12.197   0.3557   12.358   0.3486 -0.1611137 0.4980247 
1 1 1    1   13   11 o   4.8958   0.3611   23.978   3.3044   23.460   3.9953   25.100   5.8787   4.8235   0.4141   4.9680   0.5917 -0.1445012 0.7222011 
1 1 1    1   13   12 o   2.6962   0.3921   8.3539   1.9455   9.8955   2.3823   5.2671   3.3710   3.1338   0.3801   2.2586   0.6859 0.8752203 0.7841898 
1 1 1    1   13   13 o   5.5157   0.2237   30.752   2.4635   30.290   3.5677   31.173   3.4059   5.4744   0.3259   5.5571   0.3064 -0.8267546E-01 0.4473133 
1 1 1    1   13   14 o   4.6524   0.2509   22.273   2.3282   23.598   3.2473   20.871   3.3398   4.8007   0.3382   4.5041   0.3707 0.2965398 0.5018337 
1 1 1    1   13   15 o   2.3610   0.4819   6.0997   2.3955   6.3015   3.2007   5.8426   3.6119   2.3997   0.6506   2.3223   0.7110 0.7734346E-01 0.9637045 
1 1 1    1   13   16 o   4.4259   0.4118   20.278   3.5967   20.887   4.7625   19.469   5.4870   4.5153   0.5274   4.3365   0.6326 0.1787295 0.8236326 
1 1 1    1   13   17 f   4.1020   0.3098   16.519   2.4946   13.827   3.1826   20.807   4.0171   3.6854   0.4318   4.5186   0.4445 -0.8331516 0.6196973 
1 1 1    1   13   18 o   3.3437   0.4265   13.000   2.5944   16.041   3.3178   8.2137   4.1623   3.9616   0.4187   2.7259   0.7431 1.235759 0.8529477 
1 1 1    1   13   19 f   2.5889   0.4905   7.3600   2.5902   7.3921   3.7342   7.3302   3.5958   2.5933   0.7025   2.5845   0.6847 0.8796215E-02 0.9810188 
1 1 1    1   13   20 o   3.9398   0.3712   16.048   2.8681   15.930   4.5063   16.129   3.7186   3.9150   0.5755   3.9646   0.4690 -0.4966688E-01 0.7424031 
1 1 1    1   13   21 o   3.0495   0.5264   8.7841   3.1321   16.134   5.5905   5.4218   3.7812   3.8299   0.7567   2.2692   0.7321 1.560663 1.052843 
1 1 1    1   13   22 o   2.7448   0.6580   5.4688   3.5032   15.700   8.5510   3.4051   3.8403   3.5458   1.0954   1.9438   0.7296 1.601910 1.316071 
1 1 1    1   13   23 o   2.1631   0.4953   4.8456   2.8672   0.1536   4.1545   9.1127   3.9619   1.5655   0.6879   2.7607   0.7127 -1.195148 0.9905297 
1 1 1    1   13   24 o   2.4580   0.6093   7.5615   3.6673   8.1273   4.4969   6.4379   6.3370   2.5587   0.7950   2.3573   0.9236 0.2014632 1.218639 
1 1 1    1   13   25 o   2.9042   0.5489   10.715   3.2493   11.011   4.4351   10.372   4.7739   2.9716   0.7471   2.8367   0.8044 0.1349523 1.097808 
1 1 1    1   14    2 o   11.457   0.4332  133.400   9.9265  133.400   9.9265   0.0000   0.0000   11.457   0.4332  ?   ?       ?      ? 
1 1 1    1   14    3 o   3.9426   0.5565   16.400   4.3883   16.400   4.3883   0.0000   0.0000   3.9426   0.5565  ?   ?       ?      ? 
1 1 1    1   14    4 o   4.7929   1.0438  128.400   9.7221  128.400   9.7221   0.0000   0.0000   4.7929   1.0438  ?   ?       ?      ? 
1 1 1    1   14    5 o   13.632   0.2655  181.006   6.8441  179.200   11.798  181.922   8.4024   13.645   0.4323   13.619   0.3085 0.2649117E-01 0.5310915 
1 1 1    1   14    6 o   5.2021   0.3013   26.545   2.9400   25.200   5.0983   27.215   3.5986   5.1330   0.4966   5.2713   0.3413 -0.1383357 0.6026164 
1 1 1    1   14    7 o   10.684   0.3307  138.095   6.4626  143.500   11.624  135.677   7.7748   10.414   0.5581   10.954   0.3549 -0.5404043 0.6613817 
1 1 1    1   14    8 o   14.980   0.2634  227.490   7.8925  227.622   11.229  227.360   11.095   14.984   0.3747   14.977   0.3704 0.6273270E-02 0.5268891 
1 1 1    1   14    9 o   9.4263   0.2980   90.475   5.3339   92.186   6.6164   87.300   9.0147   9.5697   0.3457   9.2829   0.4856 0.2867670 0.5960437 
1 1 1    1   14   10 o   4.1458   0.3479   16.335   2.7868   11.900   3.5098   23.900   4.5842   3.4284   0.5119   4.8632   0.4713 -1.434816 0.6957957 
1 1 1    1   14   11 o   4.0218   0.3193   16.344   2.5635   16.060   3.5102   16.669   3.7527   3.9856   0.4404   4.0581   0.4624 -0.7258892E-01 0.6385111 
1 1 1    1   14   12 o   12.389   0.2177  154.773   5.3769  151.679   7.2971  158.449   7.9535   12.257   0.2977   12.520   0.3176 -0.2623425 0.4353121 
1 1 1    1   14   13 f   4.2944   0.2720   18.943   2.3187   19.572   3.5236   18.464   3.0794   4.3500   0.4050   4.2389   0.3632 0.1111298 0.5440406 
1 1 1    1   14   14 o   3.5399   0.3907   13.026   2.6799   10.858   3.5617   15.855   4.0685   3.1744   0.5825   3.9055   0.5209 -0.7310839 0.7813965 
1 1 1    1   14   15 o   2.4014   0.4747   6.3599   2.4244   7.7380   3.1264   4.2809   3.8400   2.6889   0.5969   2.1138   0.7382 0.5751913 0.9493055 
1 1 1    1   14   16 o   2.7861   0.5225   8.7401   2.8556   6.8519   5.2289   9.5425   3.4088   2.5784   0.8624   2.9938   0.5903 -0.4154696 1.045092 
1 1 1    1   14   17 o   1.9679   0.5507   2.9635   2.9237  -1.7000   6.9220   3.9762   3.2256   1.9413   0.8685   1.9945   0.6773 -0.5313468E-01 1.101352 
1 1 1    1   14   18 o   3.3313   0.5841   11.921   3.6386   14.200   6.6267   10.937   4.3535   3.5122   0.9291   3.1505   0.7082 0.3617415 1.168184 
1 1 1    1   14   19 o   1.7410   0.5078   0.6480   3.0111   3.3230   4.2584  -2.0270   4.2584   2.0098   0.7650   1.4722   0.6678 0.5375289 1.015529 
1 1 1    1   14   20 o   2.1166   0.7615   4.2225   4.1126   4.2225   4.1126   0.0000   0.0000   2.1166   0.7615  ?   ?       ?      ? 
1 1 1    1   14   21 o   2.5296   0.5285   5.8352   3.1877   12.310   4.9943   1.3843   4.1408   3.3081   0.7694   1.7511   0.7246 1.556925 1.056918 
1 1 1    1   14   22 o   2.7523   0.6200   8.0330   4.1581   3.0907   5.4364   15.000   6.4546   2.0359   0.8351   3.4687   0.9166 -1.432846 1.239975 
1 1 1    1   14   23 o   3.7642   0.8007   17.716   5.8429   17.716   5.8429   0.0000   0.0000   3.7642   0.8007  ?   ?       ?      ? 
1 1 1    1   14   24 o   2.8668   0.5851   10.123   4.1602   17.336   5.8583   2.7836   5.9089   3.7405   0.8068   1.9931   0.8476 1.747428 1.170195 
1 1 1    1   14   25 f   2.9707   0.4889   12.797   4.1719   21.328   5.0742  -5.0000   7.3293   4.3129   0.5883   1.6284   0.7811 2.684452 0.9777994 
1 1 1    1   15    3 o   26.911   0.5227  685.300   28.134  685.300   28.134   0.0000   0.0000   26.911   0.5227  ?   ?       ?      ? 
1 1 1    1   15    4 o   5.0793   0.4557   23.300   4.6295   23.300   4.6295   0.0000   0.0000   5.0793   0.4557  ?   ?       ?      ? 
1 1 1    1   15    5 o   6.5948   0.3409   45.518   4.4716   39.300   6.1279   52.600   6.5397   6.1015   0.5022   7.0881   0.4613 -0.9865546 0.6818935 
1 1 1    1   15    6 o   9.9910   0.2906  102.055   5.4661   99.400   9.4179  103.403   6.7122   9.8652   0.4773   10.117   0.3317 -0.2515144 0.5812889 
1 1 1    1   15    7 o   6.7864   0.3076   45.091   3.9154   50.800   7.0313   42.526   4.7138   7.0765   0.4968   6.4962   0.3628 0.5803094 0.6151784 
1 1 1    1   15    8 o   8.3699   0.2277   70.429   3.8113   71.745   5.3654   69.088   5.4149   8.4495   0.3175   8.2904   0.3266 0.1590929 0.4554776 
1 1 1    1   15    9 o   2.3969   0.4109   6.4099   2.1256   9.0248   2.7398   2.4560   3.3690   2.9887   0.4584   1.8051   0.6821 1.183593 0.8217723 
1 1 1    1   15   10 o   7.5808   0.2470   58.011   3.7402   59.770   5.2255   56.162   5.3558   7.7005   0.3393   7.4610   0.3589 0.2395267 0.4939085 
1 1 1    1   15   11 o   2.8162   0.4215   8.8003   2.3641   5.1825   3.4262   12.088   3.2662   2.2068   0.6953   3.4257   0.4767 -1.218962 0.8430038 
1 1 1    1   15   12 f   9.2198   0.2379   86.792   4.3764   83.300   5.9389   90.941   6.4739   9.0222   0.3291   9.4173   0.3437 -0.3950129 0.4758875 
1 1 1    1   15   13 o   4.5935   0.3023   22.453   2.6277   24.765   3.3384   18.688   4.2602   4.9375   0.3381   4.2496   0.5012 0.6878324 0.6046022 
1 1 1    1   15   14 o   2.8004   0.4286   8.3398   2.3358   10.086   3.4195   6.8125   3.1983   3.0840   0.5756   2.5167   0.6353 0.5673149 0.8572717 
1 1 1    1   15   15 o   2.6931   0.5993   6.7443   3.5364   4.3711   4.3453   11.400   6.0862   2.1763   0.7828   3.2098   0.9076 -1.033558 1.198542 
1 1 1    1   15   16 o   3.8376   0.3525   15.502   2.6360   12.121   3.8431   18.505   3.6223   3.4186   0.5621   4.2566   0.4255 -0.8379869 0.7049629 
1 1 1    1   15   17 o   4.5487   0.5411   19.943   4.4772   16.236   5.2449   29.900   8.5956   3.8554   0.7062   5.2419   0.8199 -1.386537 1.082111 
1 1 1    1   15   18 f   2.0620   0.5813   2.7543   3.4205   3.8000   5.9968   2.2501   4.1644   2.2595   0.8943   1.8646   0.7430 0.3949181 1.162686 
1 1 1    1   15   19 o   3.9298   0.5301   15.816   3.8009   19.300   6.9570   14.334   4.5381   4.1533   0.8656   3.7064   0.6122 0.4469457 1.060213 
1 1 1    1   15   20 o   3.7007   0.4183   14.382   2.8724   14.070   3.5487   14.975   4.8918   3.6947   0.4802   3.7066   0.6851 -0.1189137E-01 0.8366599 
1 1 1    1   15   21 o   2.2570   1.0244  -1.0000   10.038   0.0000   0.0000  -1.0000   10.038  ?   ?    2.2570   1.0244      ?      ? 
1 1 1    1   15   22 o   2.3403   0.6657   6.1181   4.6084   5.6546   5.6920   7.0000   7.8515   2.2392   0.8759   2.4415   1.0028 -0.2022350 1.331456 
1 1 1    1   15   23 o   2.0861   0.5348   4.9021   2.9324   3.1257   4.7782   5.9754   3.7140   1.9267   0.7858   2.2455   0.7256 -0.3187481 1.069559 
1 1 1    1   15   24 o   1.8483   0.5765   1.5688   4.1434  -1.2734   7.1849   2.9850   5.0716   1.8025   0.8358   1.8941   0.7943 -0.9162486E-01 1.153012 
1 1 1    1   16    3 o   16.901   0.5438  292.000   18.383  292.000   18.383   0.0000   0.0000   16.901   0.5438  ?   ?       ?      ? 
1 1 1    1   16    4 o   11.312   0.4832  129.800   10.932  129.800   10.932   0.0000   0.0000   11.312   0.4832  ?   ?       ?      ? 
1 1 1    1   16    5 f   8.1507   0.3326   67.211   5.4118   67.400   7.4457   67.000   7.8795   8.1656   0.4559   8.1357   0.4843 0.2985859E-01 0.6651040 
1 1 1    1   16    6 f   9.9638   0.2742   98.797   5.0931  103.300   9.1076   96.748   6.1435   10.115   0.4502   9.8130   0.3130 0.3015318 0.5483498 
1 1 1    1   16    7 o   10.928   0.2787  118.874   5.7656  124.800   10.013  115.935   7.0519   11.116   0.4504   10.739   0.3283 0.3773079 0.5573521 
1 1 1    1   16    8 o   7.1198   0.3126   50.739   4.1324   52.800   7.4352   49.818   4.9709   7.2081   0.5158   7.0314   0.3535 0.1766725 0.6252589 
1 1 1    1   16    9 o   7.6223   0.2381   58.736   3.6303   58.851   5.1566   58.624   5.1118   7.6294   0.3379   7.6153   0.3356 0.1412487E-01 0.4762906 
1 1 1    1   16   10 o   3.6054   0.4230   13.037   2.8739   19.900   4.7536   9.0831   3.6079   4.3492   0.5465   2.8615   0.6458 1.487690 0.8459626 
1 1 1    1   16   11 o   6.2276   0.3390   42.057   3.8298   44.447   4.6330   36.900   6.8054   6.5825   0.3519   5.8728   0.5794 0.7097435 0.6779061 
1 1 1    1   16   12 o   6.6036   0.5208   45.000   6.8788   0.0000   0.0000   45.000   6.8788  ?   ?    6.6036   0.5208      ?      ? 
1 1 1    1   16   13 o   7.4900   0.2596   56.800   3.8865   58.776   5.4737   54.792   5.5191   7.6233   0.3590   7.3566   0.3751 0.2667012 0.5192288 
1 1 1    1   16   14 o   2.4852   0.4763   6.8060   2.5679   3.6522   3.8870   9.2482   3.4205   2.0270   0.7387   2.9435   0.6014 -0.9164886 0.9525366 
1 1 1    1   16   15 o   4.4466   0.3849   20.451   3.4185   19.043   4.7775   21.927   4.8934   4.2863   0.5573   4.6069   0.5311 -0.3205528 0.7698401 
1 1 1    1   16   16 o   8.0322   0.2178   65.257   3.4931   70.571   5.0199   60.269   4.8638   8.3513   0.3005   7.7131   0.3153 0.6381168 0.4355885 
1 1 1    1   16   17 o   5.9584   0.2693   36.070   3.2049   33.507   4.4331   38.877   4.6388   5.7355   0.3865   6.1812   0.3752 -0.4456859 0.5386560 
1 1 1    1   16   18 o   2.5593   0.6338   6.6820   3.9606   6.8186   5.1108   6.4767   6.2663   2.5450   0.8526   2.5736   0.9379 -0.2864218E-01 1.267558 
1 1 1    1   16   19 o   2.9497   0.7100   9.0973   5.2408   4.9000   7.3246   13.500   7.5017   2.4902   0.9875   3.4092   1.0205 -0.9189863 1.420091 
1 1 1    1   16   20 f   2.4911   0.6162   6.7148   3.7429   6.9414   5.8618   6.5588   4.8634   2.5366   0.9095   2.4457   0.8317 0.9085321E-01 1.232452 
1 1 1    1   16   21 o   3.0282   0.5677   9.4548   3.8135   3.5043   4.7392   20.385   6.4232   1.9733   0.7905   4.0831   0.8151 -2.109887 1.135432 
1 1 1    1   16   22 o   2.8599   0.9477   11.035   6.3181   0.0000   0.0000   11.035   6.3181  ?   ?    2.8599   0.9477      ?      ? 
1 1 1    1   16   23 o   2.0513   0.5814   3.0091   3.9811   8.0331   5.6712  -1.8719   5.5899   2.4936   0.8946   1.6090   0.7429 0.8846825 1.162828 
1 1 1    1   16   24 o   2.6228   0.6250   9.7725   4.1743   5.7114   6.3459   12.870   5.5420   2.1892   0.9006   3.0565   0.8667 -0.8673255 1.249912 
1 1 1    1   17    3 o   11.159   0.4471  125.700   9.9791  125.700   9.9791   0.0000   0.0000   11.159   0.4471  ?   ?       ?      ? 
1 1 1    1   17    4 o   17.990   0.4798  327.300   17.264  327.300   17.264   0.0000   0.0000   17.990   0.4798  ?   ?       ?      ? 
1 1 1    1   17    5 o   6.7448   0.3395   45.971   4.5746   49.100   6.6135   43.100   6.3344   6.9654   0.4747   6.5242   0.4855 0.4412150 0.6790012 
1 1 1    1   17    6 f   12.015   0.3166  146.355   7.6044  140.600   10.713  152.200   10.796   11.774   0.4549   12.255   0.4405 -0.4814568 0.6332263 
1 1 1    1   17    7 o   7.5319   0.2758   57.166   3.9593   59.000   6.7475   56.203   4.8896   7.6068   0.4435   7.4569   0.3279 0.1498184 0.5515423 
1 1 1    1   17    8 o   14.261   0.2518  208.814   6.7779  203.900   11.617  211.350   8.3459   14.083   0.4124   14.439   0.2890 -0.3555479 0.5036052 
1 1 1    1   17    9 o   8.5421   0.2964   76.251   4.8068   74.000   8.1136   77.468   5.9666   8.3927   0.4834   8.6914   0.3432 -0.2987299 0.5928441 
1 1 1    1   17   10 o   8.2986   0.2327   69.990   3.8596   72.011   5.5889   68.147   5.3366   8.4116   0.3322   8.1855   0.3260 0.2261429 0.4654297 
1 1 1    1   17   11 o   6.4092   0.2672   42.081   3.3804   34.641   4.8126   49.326   4.7491   5.8358   0.4123   6.9826   0.3401 -1.146815 0.5344771 
1 1 1    1   17   12 o   2.6550   0.5664   7.4810   3.5050   10.800   4.7197   3.4000   5.2335   3.1494   0.7584   2.1607   0.8414 0.9886870 1.132712 
1 1 1    1   17   13 o   4.4166   0.3623   20.047   3.1911   20.857   4.4139   19.159   4.6190   4.5152   0.4888   4.3180   0.5348 0.1971850 0.7245421 
1 1 1    1   17   14 o   9.4536   0.2438   90.664   4.6087   93.850   6.5374   87.516   6.4981   9.6207   0.3398   9.2865   0.3499 0.3341990 0.4876882 
1 1 1    1   17   15 o   5.1193   0.2754   26.674   2.8167   27.856   4.1077   25.626   3.8698   5.2252   0.3931   5.0135   0.3859 0.2116866 0.5508590 
1 1 1    1   17   16 o   2.2248   0.5821   4.5242   3.3841   4.5936   5.3686   4.4784   4.3593   2.2794   0.8611   2.1702   0.7836 0.1092072 1.164255 
1 1 1    1   17   17 f   5.6269   0.3864   32.742   4.3460   34.307   6.2314   31.259   6.0645   5.7596   0.5410   5.4941   0.5519 0.2655082 0.7728064 
1 1 1    1   17   18 o   3.6392   0.5320   14.803   3.7872   11.166   5.5890   17.891   5.1497   3.1460   0.8625   4.1324   0.6231 -0.9863379 1.064033 
1 1 1    1   17   19 o   2.7748   0.5067   9.0445   3.3637   1.6732   5.3936   13.736   4.3031   1.9499   0.8185   3.5998   0.5977 -1.649903 1.013482 
1 1 1    1   17   20 o   2.3611   0.6784   5.6780   4.6936   6.7813   5.2519   1.3000   10.462   2.4080   0.8612   2.3142   1.0486 0.9382582E-01 1.356897 
1 1 1    1   17   21 o   2.2032   0.6344   4.5305   4.5197   1.3488   6.1720   8.2095   6.6368   1.8917   0.8346   2.5146   0.9556 -0.6228929 1.268736 
1 1 1    1   17   22 o   2.0455   0.6183   2.7773   4.6358  -2.9000   8.3468   5.3098   5.5747   1.8851   0.8829   2.2058   0.8657 -0.3207483 1.236503 
1 1 1    1   17   23 o   2.2396   0.6023   6.3825   3.7883   7.5353   5.0198   4.8573   5.7740   2.3820   0.8430   2.0972   0.8605 0.2847548 1.204602 
1 1 1    1   18    3 o   19.461   0.3996  384.000   15.555  384.000   15.555   0.0000   0.0000   19.461   0.3996  ?   ?       ?      ? 
1 1 1    1   18    4 o   12.761   0.3903  165.500   9.9620  165.500   9.9620   0.0000   0.0000   12.761   0.3903  ?   ?       ?      ? 
1 1 1    1   18    5 o   9.2414   0.3158   87.703   5.8318   84.200   8.0363   91.600   8.4761   9.0483   0.4441   9.4346   0.4492 -0.3862114 0.6316550 
1 1 1    1   18    6 o   6.6047   0.3758   45.456   4.9186   54.900   7.3508   37.800   6.6187   7.2335   0.5081   5.9759   0.5538 1.257616 0.7515627 
1 1 1    1   18    7 o   15.870   0.1966  256.150   6.2365  265.300   8.8197  247.000   8.8197   16.158   0.2729   15.582   0.2830 0.5765619 0.3931680 
1 1 1    1   18    8 o   13.759   0.2038  191.870   5.3167  192.100   9.0911  191.750   6.5545   13.735   0.3309   13.783   0.2378 -0.4724789E-01 0.4075011 
1 1 1    1   18    9 f   6.9783   0.3437   49.332   4.7969   0.0000   0.0000   49.332   4.7969  ?   ?    6.9783   0.3437      ?      ? 
1 1 1    1   18   10 o   16.739   0.1400  280.871   4.6638  284.318   6.9600  278.062   6.2830   16.830   0.2068   16.649   0.1887 0.1809044 0.2799302 
1 1 1    1   18   11 o   4.5795   0.5796   23.079   3.9161   21.700   9.2474   23.381   4.3229   4.3661   1.0678   4.7929   0.4510 -0.4267869 1.159169 
1 1 1    1   18   12 f   3.8412   0.4645   15.405   3.4185   14.517   4.3727   16.800   5.4822   3.7434   0.5841   3.9390   0.7225 -0.1955817 0.9290583 
1 1 1    1   18   13 o   4.8994   0.3395   24.695   3.3253   25.585   4.7387   23.831   4.6676   4.9879   0.4750   4.8110   0.4851 0.1769242 0.6789394 
1 1 1    1   18   14 o   5.6928   0.3296   33.371   3.7452   35.650   5.2833   31.069   5.3098   5.8944   0.4482   5.4913   0.4835 0.4031410 0.6592420 
1 1 1    1   18   15 o   3.7033   0.6264   13.835   4.0617   19.600   8.3641   12.056   4.6463   4.0961   1.0238   3.3106   0.7221 0.7855506 1.252815 
1 1 1    1   18   16 o   4.5924   0.5853   22.672   4.0471   23.800   9.4900   22.421   4.4744   4.5117   1.0682   4.6732   0.4787 -0.1615052 1.170606 
1 1 1    1   18   17 o   2.7731   0.6197   6.7831   3.4217   12.900   7.0944   4.9289   3.9060   3.3474   0.9902   2.1989   0.7453 1.148592 1.239405 
1 1 1    1   18   18 o   3.6905   0.5992   13.540   4.1124   9.5918   4.8811   23.200   7.6345   2.8962   0.8107   4.4848   0.8826 -1.588643 1.198375 
1 1 1    1   18   19 f   3.3769   0.6246   13.968   4.6619   6.8932   6.3955   21.990   6.8098   2.4702   0.9382   4.2837   0.8248 -1.813523 1.249200 
1 1 1    1   18   20 o   2.9570   0.7443   10.792   4.5878   17.900   10.871   9.2519   5.0605   3.2439   1.2253   2.6700   0.8454 0.5739033 1.488661 
1 1 1    1   18   21 o   3.0494   0.7634   10.200   6.2972   1.9000   7.8866   24.800   10.460   2.1032   0.9349   3.9956   1.2071 -1.892335 1.526760 
1 1 1    1   18   22 o   3.2298   0.7005   16.323   5.3621   10.700   8.6326   19.855   6.8420   2.6501   1.0650   3.8095   0.9104 -1.159353 1.401087 
1 1 1    1   19    3 o   6.7570   0.4871   48.000   6.5821   48.000   6.5821   0.0000   0.0000   6.7570   0.4871  ?   ?       ?      ? 
1 1 1    1   19    4 o   12.413   0.3398  157.800   8.4360  157.800   8.4360   0.0000   0.0000   12.413   0.3398  ?   ?       ?      ? 
1 1 1    1   19    5 o   10.099   0.2762  104.527   5.5708  108.300   8.1376  101.200   7.6423   10.267   0.3963   9.9320   0.3847 0.3345766 0.5523463 
1 1 1    1   19    6 o   12.441   0.2425  157.320   6.0278  163.600   8.4458  150.800   8.6057   12.700   0.3325   12.182   0.3532 0.5179701 0.4850986 
1 1 1    1   19    7 o   2.8828   0.5906   9.2438   3.9539   3.6000   6.0714   13.400   5.2101   2.2680   0.8992   3.4975   0.7660 -1.229555 1.181245 
1 1 1    1   19    8 o   14.264   0.1915  204.705   5.2406  205.000   8.7493  204.540   6.5444   14.259   0.3068   14.269   0.2293 -0.9964943E-02 0.3830425 
1 1 1    1   19    9 o   9.4192   0.2788   91.860   4.8286   84.800   8.5640   95.150   5.8466   9.1220   0.4694   9.7164   0.3009 -0.5944443 0.5575541 
1 1 1    1   19   10 o   2.5622   0.5906   6.7418   3.3031   7.2000   5.9219   6.5348   3.9797   2.6542   0.9173   2.4702   0.7442 0.1839619 1.181166 
1 1 1    1   19   11 o   6.8782   0.2861   48.189   3.9320   47.372   5.4292   49.091   5.7022   6.8190   0.3981   6.9374   0.4110 -0.1184640 0.5721652 
1 1 1    1   19   12 o   3.4463   0.4608   12.656   3.0973   15.263   4.5536   10.411   4.2254   3.8190   0.5962   3.0736   0.7027 0.7453325 0.9215133 
1 1 1    1   19   13 o   9.6428   0.2341   93.801   4.5026  102.123   6.6524   86.764   6.1166   10.035   0.3314   9.2503   0.3306 0.7850561 0.4681523 
1 1 1    1   19   14 o   6.4239   0.3262   42.318   4.1685   42.483   6.2264   42.183   5.6118   6.4269   0.4844   6.4208   0.4370 0.6100655E-02 0.6523861 
1 1 1    1   19   15 o   5.1294   0.3961   27.430   4.0145   28.503   5.3530   26.050   6.0690   5.2605   0.5088   4.9983   0.6071 0.2621646 0.7921091 
1 1 1    1   19   16 o   4.6181   0.3972   22.425   3.5913   23.648   4.7134   20.732   5.5451   4.7905   0.4920   4.4457   0.6237 0.3448153 0.7943358 
1 1 1    1   19   17 o   3.8663   0.5043   17.027   3.6930   13.415   5.6586   19.708   4.8742   3.4070   0.8366   4.3257   0.5634 -0.9186738 1.008595 
1 1 1    1   19   18 o   1.6569   0.7734  -3.6000   6.3182   0.0000   0.0000  -3.6000   6.3182  ?   ?    1.6569   0.7734      ?      ? 
1 1 1    1   19   19 o   2.4765   0.5634   7.6471   3.2306   5.8296   4.5175   9.5495   4.6218   2.2098   0.7977   2.7432   0.7958 -0.5333798 1.126807 
1 1 1    1   19   20 o   2.0017   0.6331   0.5238   4.5330  -1.0099   5.2525   5.0000   8.9732   1.6332   0.7412   2.3702   1.0266 -0.7369474 1.266243 
1 1 1    1   19   21 o   3.1404   0.7222   15.062   5.3122   12.700   8.1410   16.814   7.0102   2.8603   1.0644   3.4206   0.9765 -0.5602784 1.444467 
1 1 1    1   20    3 o   14.280   0.2923  205.700   8.3487  205.700   8.3487   0.0000   0.0000   14.280   0.2923  ?   ?       ?      ? 
1 1 1    1   20    4 o   6.7077   0.4876   46.000   6.5408   46.000   6.5408   0.0000   0.0000   6.7077   0.4876  ?   ?       ?      ? 
1 1 1    1   20    5 o   7.8711   0.3357   63.235   5.2804   61.400   7.5406   65.000   7.3968   7.7552   0.4862   7.9869   0.4631 -0.2316995 0.6713954 
1 1 1    1   20    6 o   4.3511   0.6865   19.700   5.9736   0.0000   0.0000   19.700   5.9736  ?   ?    4.3511   0.6865      ?      ? 
1 1 1    1   20    7 o   8.0297   0.3514   65.909   5.6362   65.700   8.1628   66.100   7.7916   8.0131   0.5093   8.0462   0.4842 -0.3315830E-01 0.7027494 
1 1 1    1   20    8 o   2.5362   0.5936   5.9666   4.0084   11.000   5.4219  -0.1000   5.9525   3.1476   0.8440   1.9247   0.8349 1.222894 1.187184 
1 1 1    1   20    9 o   12.878   0.3620  168.400   9.3229  168.400   9.3229   0.0000   0.0000   12.878   0.3620  ?   ?       ?      ? 
1 1 1    1   20   10 o   2.6170   0.6932   7.5308   3.6857   0.0000   0.0000   7.5308   3.6857  ?   ?    2.6170   0.6932      ?      ? 
1 1 1    1   20   11 o   7.4023   0.3403   52.853   4.6899   66.500   8.7025   47.267   5.5676   8.0029   0.5437   6.8017   0.4093 1.201183 0.6805360 
1 1 1    1   20   12 o   3.2912   0.5122   11.942   3.2789   11.559   4.7108   12.301   4.5665   3.2320   0.7442   3.3504   0.7039 -0.1183302 1.024315 
1 1 1    1   20   13 o   6.7686   0.3104   46.878   4.1887   47.042   5.7043   46.686   6.1705   6.7879   0.4202   6.7494   0.4571 0.3848124E-01 0.6208931 
1 1 1    1   20   14 o   9.2712   0.2673   86.978   4.9412   92.586   7.3425   82.337   6.6801   9.5402   0.3848   9.0021   0.3710 0.5381784 0.5345557 
1 1 1    1   20   15 o   3.1673   0.5682   11.229   3.7296   15.372   5.3555   7.3286   5.1970   3.7316   0.7437   2.6030   0.8594 1.128613 1.136497 
1 1 1    1   20   16 o   8.0005   0.2904   66.052   4.6332   60.623   6.5555   71.471   6.5492   7.6614   0.4278   8.3396   0.3927 -0.6781964 0.5807053 
1 1 1    1   20   17 o   4.1849   0.5111   20.144   4.1865   19.497   5.7375   20.881   6.1225   4.1532   0.6907   4.2166   0.7537 -0.6341839E-01 1.022299 
1 1 1    1   20   18 o   3.4342   0.6958   16.000   4.7610   15.115   5.6773   18.100   8.7399   3.4352   0.8346   3.4333   1.1135 0.1948833E-02 1.391568 
1 1 1    1   20   19 o   2.6027   0.6751   8.7428   4.3338   5.8000   9.9799   9.4267   4.8111   2.4660   1.0753   2.7395   0.8166 -0.2735643 1.350245 
1 1 1    1   20   20 o   1.7466   0.5407   0.7932   3.6840  -1.6506   5.1473   3.3598   5.2749   1.5452   0.7133   1.9479   0.8129 -0.4027786 1.081487 
1 1 1    1   21    3 o   7.2259   0.4343   53.100   6.2771   53.100   6.2771   0.0000   0.0000   7.2259   0.4343  ?   ?       ?      ? 
1 1 1    1   21    4 o   7.0679   0.4457   50.900   6.2997   50.900   6.2997   0.0000   0.0000   7.0679   0.4457  ?   ?       ?      ? 
1 1 1    1   21    5 o   20.011   0.1284  405.094   4.3462  395.700   8.9417  408.000   4.9732   19.840   0.2253   20.183   0.1232 -0.3432522 0.2568262 
1 1 1    1   21    6 o   6.8851   0.3561   48.884   4.8899   51.500   6.8098   46.100   7.0260   7.0842   0.4806   6.6859   0.5254 0.3983083 0.7121040 
1 1 1    1   21    7 o   19.325   0.1030  373.240   3.8710  379.500   6.2781  369.400   4.9168   19.449   0.1614   19.200   0.1280 0.2490864 0.2060173 
1 1 1    1   21    8 o   5.3684   0.4096   30.498   4.3213   35.700   6.0024   24.900   6.2262   5.8755   0.5108   4.8613   0.6404 1.014219 0.8191490 
1 1 1    1   21    9 f   2.0544   0.5836   2.9453   3.4885  -0.1000   6.9006   3.9908   4.0432   2.0388   0.8914   2.0700   0.7536 -0.3128052E-01 1.167268 
1 1 1    1   21   10 o   15.383   0.2044  237.970   5.5727  241.600   10.782  236.647   6.5097   15.426   0.3495   15.340   0.2122 0.8560944E-01 0.4088422 
1 1 1    1   21   11 o   20.568   0.1297  429.334   4.0427  417.700   9.6208  431.829   4.4551   20.369   0.2362   20.766   0.1073 -0.3966789 0.2593786 
1 1 1    1   21   12 o   16.788   0.1461  283.191   4.9021  283.996   7.0590  282.441   6.8127   16.809   0.2100   16.766   0.2032 0.4335022E-01 0.2921767 
1 1 1    1   21   13 o   4.2808   0.4902   19.756   3.9535   20.165   5.0369   19.100   6.3805   4.4042   0.5718   4.1573   0.7964 0.2468638 0.9804087 
1 1 1    1   21   14 o   6.1542   0.3399   39.267   4.1234   38.527   6.3564   39.804   5.4180   6.0858   0.5222   6.2226   0.4353 -0.1367922 0.6798905 
1 1 1    1   21   15 o   2.9439   0.6088   10.294   4.1766   4.7976   6.1286   15.060   5.7071   2.2979   0.9058   3.5900   0.8137 -1.292059 1.217611 
1 1 1    1   21   16 o   6.3704   0.4672   44.641   5.7169   41.430   7.0711   50.700   9.7145   6.1376   0.5760   6.6032   0.7356 -0.4656410 0.9343058 
1 1 1    1   21   17 o   4.3127   0.5655   22.196   4.6941   11.931   6.1334   36.709   7.2930   2.9617   0.9298   5.6636   0.6439 -2.701844 1.130948 
1 1 1    1   21   18 o   2.8941   0.5295   11.744   4.2668   17.905   5.0153  -4.4000   8.1185   3.9867   0.6290   1.8015   0.8521 2.185218 1.059078 
1 1 1    1   21   19 f   2.3359   0.7096   6.2848   5.6954   7.2660   6.4905   3.0000   11.876   2.3706   0.9329   2.3013   1.0696 0.6927347E-01 1.419292 
1 1 1    1   22    3 o   12.215   0.3493  151.500   8.5325  151.500   8.5325   0.0000   0.0000   12.215   0.3493  ?   ?       ?      ? 
1 1 1    1   22    4 o   23.285   0.1266  543.300   5.8972  543.300   5.8972   0.0000   0.0000   23.285   0.1266  ?   ?       ?      ? 
1 1 1    1   22    5 o   8.1505   0.3483   68.701   5.6606   63.100   8.0425   74.200   7.9685   7.8088   0.5150   8.4922   0.4692 -0.6833258 0.6966423 
1 1 1    1   22    6 o   7.8532   0.3582   63.599   5.6190   68.100   8.1392   59.500   7.7668   8.1209   0.5011   7.5856   0.5119 0.5352979 0.7163947 
1 1 1    1   22    7 o   14.849   0.2196  222.721   6.5133  232.400   9.5190  214.200   8.9314   15.150   0.3142   14.548   0.3070 0.6011982 0.4392276 
1 1 1    1   22    8 o   13.181   0.2576  176.611   6.7797  176.800   9.3399  176.400   9.8567   13.195   0.3539   13.168   0.3743 0.2682686E-01 0.5151170 
1 1 1    1   22    9 o   7.8806   0.3872   66.362   5.8843   53.600   8.9975   75.900   7.7782   7.1537   0.6289   8.6075   0.4518 -1.453723 0.7743546 
1 1 1    1   22   10 o   2.1495   0.5877   3.6554   3.5672   3.7000   5.4317   3.6216   4.7303   2.1936   0.8563   2.1053   0.8051 0.8831167E-01 1.175393 
1 1 1    1   22   11 o   9.9018   0.3123   98.894   5.7828  104.400   10.288   96.350   6.9921   10.062   0.5112   9.7414   0.3589 0.3208742 0.6245940 
1 1 1    1   22   12 o   7.5553   0.3281   58.003   4.6406   60.900   8.2221   56.648   5.6216   7.6557   0.5370   7.4550   0.3770 0.2006254 0.6561382 
1 1 1    1   22   13 f   3.8554   0.5701   18.192   3.9686   20.301   4.7472   13.300   7.2321   4.3960   0.5400   3.3149   1.0042 1.081065 1.140172 
1 1 1    1   22   14 o   1.6150   0.7220  -0.7616   4.7766   0.0000   0.0000  -0.7616   4.7766  ?   ?    1.6150   0.7220      ?      ? 
1 1 1    1   22   15 o   1.9185   0.5934   1.4148   4.3423   3.4915   6.4046  -0.3519   5.9074   2.0841   0.8842   1.7530   0.7917 0.3310992 1.186864 
1 1 1    1   22   16 o   3.0607   0.6300   12.412   4.1173   13.447   5.5169   11.111   6.1857   3.2459   0.8425   2.8755   0.9370 0.3704300 1.260070 
1 1 1    1   22   17 o   2.3189   1.0413   3.3000   10.052   3.3000   10.052   0.0000   0.0000   2.3189   1.0413  ?   ?       ?      ? 
1 1 1    1   22   18 o   2.1004   0.6381   3.8534   4.5947   6.0000   7.8984   2.7554   5.6488   2.2872   0.9765   1.9135   0.8216 0.3736494 1.276164 
1 1 1    1   23    3 o   15.847   0.2681  253.400   8.4985  253.400   8.4985   0.0000   0.0000   15.847   0.2681  ?   ?       ?      ? 
1 1 1    1   23    4 o   10.185   0.4102  105.900   8.3550  105.900   8.3550   0.0000   0.0000   10.185   0.4102  ?   ?       ?      ? 
1 1 1    1   23    5 o   4.6581   0.4830   23.247   4.2032   15.500   5.7259   32.300   6.1895   3.7369   0.7908   5.5793   0.5547 -1.842393 0.9659361 
1 1 1    1   23    6 o   5.1959   0.4489   28.294   4.6563   28.400   6.7892   28.200   6.3982   5.1980   0.6531   5.1937   0.6160 0.4386425E-02 0.8977146 
1 1 1    1   23    7 o   16.061   0.2187  260.861   7.0196  260.600   10.151  261.100   9.7181   16.050   0.3162   16.073   0.3023 -0.2337837E-01 0.4374810 
1 1 1    1   23    8 o   17.354   0.1883  303.711   6.5112  304.400   8.8521  302.900   9.6110   17.382   0.2546   17.327   0.2773 0.5494118E-01 0.3765118 
1 1 1    1   23    9 o   10.351   0.3428  110.499   7.0461  107.300   10.523  113.100   9.4871   10.196   0.5160   10.506   0.4515 -0.3104591 0.6856787 
1 1 1    1   23   10 o   3.1784   0.9121   11.600   6.1008   11.600   6.1008   0.0000   0.0000   3.1784   0.9121  ?   ?       ?      ? 
1 1 1    1   23   11 o   7.6517   0.3950   60.075   6.0443   0.0000   0.0000   60.075   6.0443  ?   ?    7.6517   0.3950      ?      ? 
1 1 1    1   23   12 o   3.4062   0.5825   14.088   3.8452   12.300   6.4410   15.078   4.7930   3.1536   0.9460   3.6587   0.6800 -0.5050788 1.165046 
1 1 1    1   23   13 o   2.3714   0.8536   6.7081   5.1679   0.0000   0.0000   6.7081   5.1679  ?   ?    2.3714   0.8536      ?      ? 
1 1 1    1   23   14 o   1.9919   0.6168   1.6799   4.2938   5.4000   7.9021   0.1214   5.1147   2.3043   0.9801   1.6796   0.7493 0.6246511 1.233695 
1 1 1    1   23   15 o   4.2512   0.6264   23.826   5.0206   19.400   8.3473   26.334   6.2843   3.6869   1.0695   4.8156   0.6525 -1.128765 1.252796 
1 1 1    1   23   16 o   2.0290   0.6496   1.0702   5.5575   1.9000   6.9511  -0.4000   9.2524   1.9999   0.8838   2.0581   0.9522 -0.5818784E-01 1.299194 
1 1 1    1   23   17 o   2.1880   0.6693   4.8828   5.3367   4.1000   7.0990   5.9000   8.0926   2.1039   0.9122   2.2722   0.9796 -0.1682847 1.338555 
1 1 1    1   24    3 o   6.7030   0.5830   46.700   7.8157   46.700   7.8157   0.0000   0.0000   6.7030   0.5830  ?   ?       ?      ? 
1 1 1    1   24    4 f   17.538   0.2498  309.800   8.7606  309.800   8.7606   0.0000   0.0000   17.538   0.2498  ?   ?       ?      ? 
1 1 1    1   24    5 o   8.4863   0.3389   73.816   5.7452   79.200   8.3160   68.900   7.9465   8.7845   0.4733   8.1880   0.4852 0.5964575 0.6778717 
1 1 1    1   24    6 o   18.299   0.1736  337.450   6.3496  323.600   8.9797  351.300   8.9797   17.920   0.2505   18.677   0.2404 -0.7568817 0.3472180 
1 1 1    1   24    7 o   7.1612   0.3846   53.411   5.4892   51.400   7.9998   55.200   7.5458   7.0204   0.5698   7.3020   0.5167 -0.2815995 0.7691556 
1 1 1    1   24    8 o   3.5156   0.9630   14.600   6.9702   0.0000   0.0000   14.600   6.9702  ?   ?    3.5156   0.9630      ?      ? 
1 1 1    1   24    9 o   11.146   0.3080  128.798   6.8273  125.200   10.123  131.800   9.2469   10.981   0.4609   11.311   0.4087 -0.3304062 0.6160699 
1 1 1    1   24   10 o   5.1616   0.4742   29.745   4.8003   32.400   6.4292   26.400   7.2162   5.4818   0.5864   4.8414   0.7453 0.6403723 0.9483103 
1 1 1    1   24   11 o   1.9407   0.5980   1.5409   4.3318   2.1000   6.5239   1.1000   5.7932   2.0162   0.8743   1.8652   0.8161 0.1510084 1.196062 
1 1 1    1   24   12 o   1.9235   0.5694   2.7823   3.7924  -2.1000   7.0132   4.8000   4.5085   1.7691   0.8221   2.0780   0.7881 -0.3089153 1.138866 
1 1 1    1   24   13 o   6.7479   0.4665   49.613   5.6547   57.600   10.883   46.659   6.6182   6.9296   0.7852   6.5662   0.5040 0.3633981 0.9330364 
1 1 1    1   24   15 o   3.0244   1.1734   15.700   10.152   0.0000   0.0000   15.700   10.152  ?   ?    3.0244   1.1734      ?      ? 
1 1 1    1   24   16 o   3.6124   0.6249   17.896   4.5342   21.727   6.5517   14.374   6.2815   4.0635   0.8341   3.1613   0.9308 0.9022155 1.249874 
1 1 1    1   25    3 o   23.333   0.1270  545.700   5.9264  545.700   5.9264   0.0000   0.0000   23.333   0.1270  ?   ?       ?      ? 
1 1 1    1   25    4 o   22.087   0.1687  490.000   7.4526  490.000   7.4526   0.0000   0.0000   22.087   0.1687  ?   ?       ?      ? 
1 1 1    1   25    5 o   22.073   0.0940  488.213   4.1418  481.700   5.6637  495.700   6.0724   21.917   0.1292   22.230   0.1366 -0.3125954 0.1880130 
1 1 1    1   25    6 o   8.2887   0.3719   72.162   6.1576   75.400   8.9891   69.300   8.4520   8.4593   0.5313   8.1182   0.5206 0.3411150 0.7438260 
1 1 1    1   25    7 o   5.1858   0.4665   29.484   4.8233   32.400   6.9012   26.700   6.7438   5.4548   0.6326   4.9168   0.6858 0.5380778 0.9329889 
1 1 1    1   25    8 o   6.3637   0.3960   43.806   5.0114   45.200   7.5341   42.700   6.7114   6.4307   0.5858   6.2967   0.5329 0.1340389 0.7919366 
1 1 1    1   25    9 o   6.2873   0.6829   45.600   8.5870   0.0000   0.0000   45.600   8.5870  ?   ?    6.2873   0.6829      ?      ? 
1 1 1    1   25   10 o   4.1464   0.7204   24.205   5.9375   22.800   8.7577   25.400   8.0773   3.9442   1.0790   4.3486   0.9549 -0.4044008 1.440822 
1 1 1    1   25   11 o   5.1015   0.5906   31.838   5.8834   28.800   8.0090   35.400   8.6712   4.7867   0.8686   5.4163   0.8005 -0.6296082 1.181185 
1 1 1    1   25   12 f   2.1231   0.6357   1.9072   4.7639   8.5000   7.5783  -2.4000   6.1255   2.5827   1.0106   1.6635   0.7715 0.9191816 1.271385 
1 1 1    1   25   13 o   2.4115   0.6882   7.1832   4.8541   6.9000   9.3189   7.2886   5.6865   2.4350   1.0505   2.3881   0.8894 0.4688454E-01 1.376434 
1 1 1    1   25   14 o   3.6467   0.6835   21.047   5.0831   16.200   11.057   22.346   5.7238   2.9480   1.1980   4.3455   0.6586 -1.397519 1.367058 
1 1 1    1   26    3 o   17.178   0.2699  300.600   9.2722  300.600   9.2722   0.0000   0.0000   17.178   0.2699  ?   ?       ?      ? 
1 1 1    1   26    5 o   9.9136   0.3226  103.079   6.3036  114.300   9.9677   95.600   8.1374   10.319   0.4830   9.5077   0.4279 0.8118048 0.6452730 
1 1 1    1   26    6 o   4.0013   0.6168   21.275   5.2170   32.400   7.4201   10.400   7.3364   5.2630   0.7049   2.7395   1.0122 2.523510 1.233513 
1 1 1    1   26    7 o   6.4515   0.4775   48.014   6.1424   52.600   9.1152   44.200   8.3132   6.7293   0.6773   6.1737   0.6733 0.5556188 0.9549967 
1 1 1    1   26    8 o   4.8035   0.5652   27.970   5.2325   28.900   8.0861   27.300   6.8632   4.7701   0.8800   4.8370   0.7095 -0.6684542E-01 1.130362 
1 1 1    1   26    9 o   8.0885   0.3999   72.100   6.4651   75.000   9.1431   69.200   9.1431   8.2678   0.5529   7.9093   0.5780 0.3585329 0.7998874 
1 1 1    1   26   10 o   2.9308   0.6751   12.167   5.1461   4.7000   8.4310   16.600   6.4966   2.3076   0.9973   3.5540   0.9100 -1.246349 1.350141 
1 1 1    1   26   11 o   2.9277   0.6784   9.2808   5.1597   23.100   8.5618   1.4000   6.4656   3.9535   1.0608   1.9019   0.8459 2.051611 1.356739 
1 1 1    1   26   12 o   2.3564   0.9387   7.4000   6.6458   0.0000   0.0000   7.4000   6.6458  ?   ?    2.3564   0.9387      ?      ? 
1 1 1    1   27    3 o   7.7907   0.5439   66.700   8.4746   66.700   8.4746   0.0000   0.0000   7.7907   0.5439  ?   ?       ?      ? 
1 1 1    1   27    4 o   12.199   0.4167  157.200   10.167  157.200   10.167   0.0000   0.0000   12.199   0.4167  ?   ?       ?      ? 
1 1 1    1   27    5 o   10.291   0.4835  113.800   9.9515   0.0000   0.0000  113.800   9.9515  ?   ?    10.291   0.4835      ?      ? 
1 1 1    1   27    6 f   5.6132   0.4853   35.922   5.3913   34.000   7.0659   38.600   8.3405   5.4782   0.6449   5.7482   0.7255 -0.2699776 0.9706956 
1 1 1    1   27    7 o   6.2391   0.4791   45.783   5.7891   52.400   7.7855   37.600   8.6578   6.8801   0.5658   5.5980   0.7733 1.282100 0.9581776 
1 1 1    1   27    8 o   4.6498   0.6028   26.084   5.3604   21.000   6.7035   35.100   8.9267   4.0302   0.8580   5.2695   0.8470 -1.239389 1.205636 
1 1 1    1   27    9 o   6.5762   0.4819   50.232   6.2116   38.800   8.2144   65.500   9.4928   5.6491   0.7271   7.5034   0.6326 -1.854341 0.9637141 
1 1 1    1   27   10 o   5.2239   0.5847   34.518   5.8750   27.600   7.7615   43.800   8.9902   4.5198   0.8903   5.9279   0.7583 -1.408193 1.169451 
1 1 1    1   28    3 o   8.0069   0.5560   71.400   8.9035   71.400   8.9035   0.0000   0.0000   8.0069   0.5560  ?   ?       ?      ? 
1 1 1    1   28    4 o   3.3417   1.0756   17.300   8.1659   17.300   8.1659   0.0000   0.0000   3.3417   1.0756  ?   ?       ?      ? 
1 1 1    1   28    5 o   8.3705   0.3659   77.826   6.1077   80.100   8.4189   75.300   8.8743   8.5378   0.4930   8.2033   0.5409 0.3345451 0.7318892 
1 1 1    1   28    6 o   3.7340   0.9777   20.200   7.3877   0.0000   0.0000   20.200   7.3877  ?   ?    3.7340   0.9777      ?      ? 
1 1 1    2    0    4 o   55.715   1.8595  3168.14  206.141  3133.37  291.492  3202.92  291.562   55.401   2.6445   56.029   2.6148 -0.000000 0.000000 
1 1 1    2    0    6 f   25.479   0.8601  655.766   43.581  678.565   61.632  632.966   61.632   25.930   1.1942   25.029   1.2381 -0.000000 0.000000 
1 1 1    2    0    7 o   11.907   0.4344  143.017   10.281  141.200   14.540  144.834   14.540   11.830   0.6184   11.984   0.6103 -0.000000 0.000000 
1 1 1    2    0    8 o   32.447   1.0865  1065.22   70.140  1082.81   99.193  1047.64   99.193   32.720   1.5233   32.175   1.5497 -0.000000 0.000000 
1 1 1    2    0    9 o   17.122   0.5956  295.770   20.283  301.480   28.734  290.099   28.635   17.289   0.8354   16.955   0.8493 -0.000000 0.000000 
1 1 1    2    0   10 o   13.948   0.4991  196.312   13.835  202.048   19.566  190.576   19.566   14.155   0.6949   13.741   0.7164 -0.000000 0.000000 
1 1 1    2    0   11 o   13.921   0.2772  194.303   7.7018  197.295   10.975  191.400   10.811   14.027   0.3919   13.815   0.3920 -0.000000 0.000000 
1 1 1    2    0   12 f   1.4090   0.2945   7.3373   1.4045   8.3653   2.0224   6.3798   1.9519   0.0000   0.3779   2.8180   0.4518 -0.000000 0.000000 
1 1 1    2    0   13 o   2.7614   0.3504   6.0547   1.4227   6.0734   2.0816   6.0382   1.9490   2.7713   0.5162   2.7514   0.4740 -0.000000 0.000000 
1 1 1    2    0   14 o   2.5368   0.5596   5.0274   1.9706   0.0000   0.0000   5.0274   1.9706   2.5368   0.5596   2.5368   0.5596 -0.000000 0.000000 
1 1 1    2    0   15 o   4.5067   0.2398   20.441   2.1307   20.002   2.9353   20.930   3.0977   4.4552   0.3337   4.5581   0.3443 -0.000000 0.000000 
1 1 1    2    0   16 o   3.0454   0.5073   7.4078   1.9676   7.5543   2.2939   7.0000   3.8276   3.0548   0.4898   3.0359   0.8884 -0.000000 0.000000 
1 1 1    2    0   17 o   2.1400   0.6883   3.3330   2.2575   0.0000   0.0000   3.3330   2.2575   2.1400   0.6883   2.1400   0.6883 -0.000000 0.000000 
1 1 1    2    0   18 o   3.2961   0.3736   8.7820   1.8865   8.5419   2.6018   9.0482   2.7394   3.2497   0.5229   3.3426   0.5338 -0.000000 0.000000 
1 1 1    2    0   19 o   0.0220   0.3260   14.839   2.3285   17.000   3.4831   13.093   3.1311   0.0000   0.4486   0.0439   0.4731 -0.000000 0.000000 
1 1 1    2    0   20 o   2.1858   0.7767   3.3570   3.0197   0.0000   0.0000   3.3570   3.0197   2.1858   0.7767   2.1858   0.7767 -0.000000 0.000000 
1 1 1    2    0   21 o   3.0988   0.5205   8.6883   3.4083  -0.7000   5.0935   16.300   4.5863   1.7470   0.8127   4.4507   0.6506 -0.000000 0.000000 
1 1 1    2    0   22 o   3.3678   0.6841   8.4748   3.8307   3.7000   5.0746   14.800   5.8406   2.4313   0.9507   4.3042   0.9839 -0.000000 0.000000 
1 1 1    2    0   23 o   3.2681   0.7312   8.2131   3.6007   7.8000   5.6239   8.5000   4.6874   3.2138   1.0801   3.3223   0.9860 -0.000000 0.000000 
1 1 1    2    0   25 o   3.2427   0.6895   6.8702   3.1434   12.500   5.8569   4.5924   3.7254   3.9767   1.0693   2.5088   0.8707 -0.000000 0.000000 
1 1 1    2    0   26 o   3.0307   0.7652   7.2388   4.8875   0.7000   7.2450   12.700   6.6211   2.1380   0.9821   3.9235   1.1738 -0.000000 0.000000 
1 1 1    2    0   27 o   3.2606   0.6160   11.605   3.7736   2.8000   7.1184   15.047   4.4505   2.3080   1.0161   4.2132   0.6965 -0.000000 0.000000 
1 1 1    2    0   28 o   1.1613   0.6148  -3.2247   3.9658  -3.2247   3.9658   0.0000   0.0000   1.1613   0.6148   1.1613   0.6148 -0.000000 0.000000 
1 1 1    2    1    4 o   58.707   1.3709  3499.14  160.967  3508.45  228.285  3489.93  227.005   58.784   1.9417   58.631   1.9359 0.1527328 2.741894 
1 1 1    2    1    5 o   70.382   1.7935  5077.84  249.309  5047.72  327.482  5119.37  384.494   70.275   2.3300   70.490   2.7273 -0.2154160 3.587067 
1 1 1    2    1    6 f   30.741   0.7196  948.406   44.216  966.292   63.796  931.872   61.339   31.018   1.0284   30.463   1.0068 0.5547161 1.439138 
1 1 1    2    1    7 o   13.547   0.3383  183.570   9.1602  187.650   13.208  179.788   12.715   13.692   0.4823   13.402   0.4744 0.2896528 0.6765065 
1 1 1    2    1    8 o   52.980   1.2362  2843.61  130.983  2842.08  185.109  2845.15  185.368   52.966   1.7474   52.994   1.7489 -0.2796555E-01 2.472302 
1 1 1    2    1    9 o   10.136   0.2685  102.480   5.4315   98.160   7.3943  107.542   8.0045   9.9045   0.3733   10.367   0.3861 -0.4622688 0.5370156 
1 1 1    2    1   10 o   20.390   0.5258  417.913   21.322  406.800   31.634  427.165   28.864   20.138   0.7854   20.643   0.6991 -0.5045490 1.051529 
1 1 1    2    1   11 f   12.414   0.2109  154.149   5.2334  155.411   7.5029  152.954   7.3033   12.463   0.3010   12.364   0.2953 0.9879208E-01 0.4217010 
1 1 1    2    1   12 o   8.3278   0.1618   69.352   2.6945   70.995   3.8608   67.791   3.7623   8.4240   0.2292   8.2317   0.2285 0.1923018 0.3236322 
1 1 1    2    1   13 o   1.8993   0.2695   3.7667   0.9978   2.9378   1.4570   4.4990   1.3694   1.6795   0.4315   2.1190   0.3231 -0.4395355 0.5390375 
1 1 1    2    1   14 o   7.5302   0.1502   56.946   2.2605   58.654   3.2547   55.355   3.1420   7.6390   0.2130   7.4213   0.2117 0.2176609 0.3003254 
1 1 1    2    1   15 f   3.2378   0.2306   10.337   1.4318   10.141   2.3845   10.447   1.7905   3.2224   0.3700   3.2532   0.2752 -0.3082013E-01 0.4611133 
1 1 1    2    1   16 o   5.9846   0.1624   36.006   1.9430   34.984   2.7668   37.001   2.7293   5.9002   0.2345   6.0690   0.2249 -0.1688714 0.3248619 
1 1 1    2    1   17 o   2.2821   0.3051   5.2362   1.3525   4.0233   1.7906   6.8471   2.0637   1.9571   0.4644   2.6070   0.3958 -0.6499201 0.6102145 
1 1 1    2    1   18 o   2.3347   0.3745   5.9862   1.7706   7.8294   2.3518   3.5746   2.6902   2.7781   0.4233   1.8912   0.6180 0.8868183 0.7490739 
1 1 1    2    1   19 o   1.4898   0.3811   2.0236   1.4922   1.1424   2.2829   2.6809   1.9717   1.3688   0.5485   1.6107   0.5292 -0.2419277 0.7621929 
1 1 1    2    1   20 o   1.5138   0.4647  -0.2310   2.5917  -1.6000   4.2169   0.6000   3.2854   1.5019   0.6744   1.5256   0.6395 -0.2366364E-01 0.9294288 
1 1 1    2    1   21 o   1.4358   0.4414  -0.1465   2.1795   0.0370   2.5832  -0.6000   4.0605   1.3077   0.5584   1.5640   0.6838 -0.2563154 0.8828488 
1 1 1    2    1   22 o   1.6928   0.4818   1.6321   2.5066   1.2480   3.6259   1.9836   3.4690   1.6601   0.6816   1.7255   0.6811 -0.6537902E-01 0.9635616 
1 1 1    2    1   23 f   2.0396   0.4942   4.2915   2.5112   5.6497   2.9370   0.6000   4.8420   2.2831   0.6250   1.7961   0.7656 0.4869727 0.9883251 
1 1 1    2    1   24 o   2.2909   0.4753   4.9374   2.2107   3.5934   2.6495   8.0172   4.0107   1.8794   0.6133   2.7024   0.7264 -0.8230222 0.9506824 
1 1 1    2    1   25 o   2.3205   0.6036   2.7948   4.1969   10.300   6.3277  -3.1000   5.6079   3.0035   0.9446   1.6374   0.7517 1.366103 1.207208 
1 1 1    2    1   26 o   3.0749   0.4808   11.783   2.6874   8.1539   5.1125   13.169   3.1591   2.6079   0.8520   3.5419   0.4460 -0.9340315 0.9616151 
1 1 1    2    1   27 o   2.2694   0.5275   6.0950   2.8359   4.3542   3.9446   7.9575   4.0801   1.9973   0.7414   2.5416   0.7507 -0.5442419 1.055096 
1 1 1    2    1   28 o   2.0208   0.5208   4.4129   2.8036   2.6389   3.8586   6.3968   4.0804   1.7593   0.7102   2.2823   0.7619 -0.5230070 1.041570 
1 1 1    2    2    0 o   23.238   1.1274  550.300   51.832  548.900   73.301  551.700   73.301   23.207   1.5966   23.268   1.5923 -0.000000 0.000000 
1 1 1    2    2    2 o   71.106   3.6113  5589.85  513.421  5664.40  736.817  5519.50  715.813   71.507   5.1521   70.706   5.0619 0.8010712 7.222680 
1 1 1    2    2    3 o   68.737   2.1186  4882.95  283.755  4960.06  456.660  4834.45  362.156   68.908   3.3136   68.566   2.6409 0.3421097 4.237236 
1 1 1    2    2    4 o   34.825   0.8130  1219.21   56.625  1227.82   80.678  1210.85   79.494   34.946   1.1543   34.705   1.1453 0.2408066 1.626092 
1 1 1    2    2    5 o   10.682   0.2782  114.030   5.9380  117.483   8.6147  110.904   8.1961   10.835   0.3975   10.528   0.3893 0.3076239 0.5563698 
1 1 1    2    2    6 o   52.219   1.2175  2760.05  127.150  2759.83  179.786  2760.26  179.848   52.217   1.7215   52.221   1.7220 -0.3837585E-02 2.434923 
1 1 1    2    2    7 o   30.254   0.7091  918.952   42.899  929.605   61.430  908.811   59.935   30.425   1.0095   30.084   0.9961 0.3405094 1.418254 
1 1 1    2    2    8 o   23.907   0.5660  573.073   27.059  577.714   38.584  568.581   37.958   24.002   0.8038   23.812   0.7970 0.1899357 1.131935 
1 1 1    2    2    9 o   18.234   0.4741  334.008   17.195  342.210   23.305  324.208   25.476   18.482   0.6305   17.985   0.7082 0.4969997 0.9482170 
1 1 1    2    2   10 o   20.813   0.4972  432.670   20.634  454.278   30.639  414.735   27.914   21.286   0.7197   20.341   0.6862 0.9450569 0.9943889 
1 1 1    2    2   11 o   26.140   0.2908  680.869   15.122  713.761   22.779  654.951   20.220   26.701   0.4265   25.580   0.3952 1.121603 0.5815107 
1 1 1    2    2   12 o   9.4068   0.1807   88.631   3.3734   87.803   5.0823   89.283   4.5102   9.3671   0.2713   9.4465   0.2387 -0.7936859E-01 0.3613640 
1 1 1    2    2   13 o   18.698   0.2306  350.016   8.6125  357.385   12.526  343.411   11.861   18.883   0.3317   18.512   0.3204 0.3714504 0.4611284 
1 1 1    2    2   14 o   4.3881   0.2023   19.354   1.6651   20.005   2.9341   19.045   2.0223   4.4319   0.3310   4.3443   0.2328 0.8764410E-01 0.4046615 
1 1 1    2    2   15 o   4.4637   0.1686   19.756   1.5008   18.241   2.1395   21.223   2.1057   4.2971   0.2489   4.6304   0.2274 -0.3332672 0.3371604 
1 1 1    2    2   16 o   4.0024   0.2088   16.277   1.6541   18.465   2.3019   13.940   2.3786   4.2855   0.2686   3.7194   0.3198 0.5661094 0.4175788 
1 1 1    2    2   17 o   3.1998   0.2705   9.8573   1.6825   8.4994   2.0992   12.297   2.8136   2.9064   0.3611   3.4933   0.4027 -0.5868590 0.5409213 
1 1 1    2    2   18 o   2.8389   0.2565   8.1511   1.4560   8.1911   2.0799   8.1127   2.0389   2.8455   0.3655   2.8323   0.3599 0.1316166E-01 0.5129598 
1 1 1    2    2   19 o   1.7425   0.4422   2.3744   1.7908   4.7000   3.4897   1.5430   2.0866   2.0874   0.7045   1.3975   0.5347 0.6899230 0.8844348 
1 1 1    2    2   20 o   3.1696   0.2907   10.326   1.7955   10.738   2.3223   9.7132   2.8312   3.2557   0.3566   3.0835   0.4591 0.1722059 0.5813437 
1 1 1    2    2   21 o   1.5169   0.4520   0.2443   2.2068   1.5000   3.8904  -0.3514   2.6796   1.7493   0.7107   1.2845   0.5587 0.4647790 0.9040040 
1 1 1    2    2   22 o   1.5793   0.4835  -0.8809   2.8556  -2.9000   3.7517   1.9000   4.4028   1.3002   0.6032   1.8585   0.7557 -0.5583705 0.9669231 
1 1 1    2    2   23 o   1.6804   0.4683   1.9037   2.3016   2.2888   2.9808   1.3351   3.6222   1.6917   0.6410   1.6691   0.6828 0.2261639E-01 0.9365293 
1 1 1    2    2   24 o   3.1768   0.5539   12.379   3.5511   14.899   4.2039   6.1000   6.6346   3.7931   0.5542   2.5605   0.9593 1.232530 1.107877 
1 1 1    2    2   25 o   2.1565   0.6589   5.0003   3.1042   5.0003   3.1042   0.0000   0.0000   2.1565   0.6589  ?   ?       ?      ? 
1 1 1    2    2   26 o   2.7262   0.5303   9.0983   3.0049   10.283   3.7850   7.0795   4.9418   2.9999   0.6496   2.4525   0.8383 0.5474215 1.060591 
1 1 1    2    2   27 o   2.7711   0.5841   10.536   3.6405   12.306   4.2795   5.9000   6.9254   3.2221   0.6852   2.3202   0.9461 0.9019310 1.168108 
1 1 1    2    2   28 o   1.7454   0.5066   2.2872   2.9234   3.7890   3.7259  -0.1180   4.7151   1.8907   0.7166   1.6001   0.7162 0.2905792 1.013160 
1 1 1    2    3    0 o   38.831   1.8654  1549.55  143.329  1565.70  202.698  1533.40  202.698   39.042   2.6231   38.620   2.6530 -0.000000 0.000000 
1 1 1    2    3    1 o   31.471   1.2861  1004.60   76.357  1006.48   93.680  1000.90  131.802   31.584   1.4830   31.357   2.1016 0.2272720 2.572195 
1 1 1    2    3    2 o   59.525   2.9287  3789.96  348.649  3772.40  490.476  3807.90  495.695   59.398   4.1287   59.652   4.1549 -0.2542877 5.857422 
1 1 1    2    3    3 o   7.3777   0.3704   55.058   5.2033   56.414   6.4812   52.600   8.7273   7.5081   0.4316   7.2472   0.6021 0.2608376 0.7408287 
1 1 1    2    3    4 o   69.164   1.7552  4913.50  241.280  5000.88  325.508  4806.95  359.457   69.950   2.3267   68.377   2.6285 1.573090 3.510345 
1 1 1    2    3    5 o   30.430   0.7131  929.839   43.397  931.996   61.488  927.698   61.257   30.465   1.0092   30.395   1.0077 0.7014847E-01 1.426116 
1 1 1    2    3    6 o   54.542   1.3773  3021.93  148.727  3017.49  226.790  3025.28  197.004   54.446   2.0827   54.637   1.8028 -0.1908875 2.754607 
1 1 1    2    3    7 o   31.907   0.8059  1025.29   51.070  1008.87   76.563  1038.45   68.547   31.665   1.2090   32.148   1.0661 -0.4828930 1.611883 
1 1 1    2    3    8 o   25.157   0.5940  634.832   29.885  633.692   42.102  635.990   42.428   25.135   0.8375   25.180   0.8425 -0.4505539E-01 1.187963 
1 1 1    2    3    9 o   12.424   0.3157  154.319   7.8392  158.705   11.368  150.342   10.824   12.592   0.4514   12.256   0.4416 0.3360138 0.6314917 
1 1 1    2    3   10 o   23.881   0.2963  569.164   13.926  580.201   21.820  561.579   18.089   24.074   0.4532   23.688   0.3818 0.3857441 0.5925698 
1 1 1    2    3   11 o   4.7618   0.1656   22.736   1.5635   23.102   2.0872   22.268   2.3602   4.8057   0.2172   4.7179   0.2501 0.8780479E-01 0.3312447 
1 1 1    2    3   12 o   12.919   0.2155  167.046   5.5679  168.372   7.9262  165.753   7.8234   12.969   0.3056   12.868   0.3040 0.1012001 0.4310225 
1 1 1    2    3   13 o   7.1079   0.1830   50.242   2.4266   51.634   4.3201   49.601   2.9331   7.1770   0.3010   7.0387   0.2084 0.1382895 0.3660486 
1 1 1    2    3   14 o   3.4906   0.2004   12.911   1.3834   13.901   2.1509   12.213   1.8066   3.5901   0.2996   3.3910   0.2664 0.1991055 0.4008713 
1 1 1    2    3   15 o   3.9191   0.2213   14.867   1.7088   14.688   2.2246   15.124   2.6688   3.8808   0.2866   3.9574   0.3372 -0.7658148E-01 0.4425431 
1 1 1    2    3   16 o   5.3119   0.1727   28.317   1.8338   28.096   2.5502   28.554   2.6388   5.2907   0.2410   5.3331   0.2474 -0.4241419E-01 0.3453868 
1 1 1    2    3   17 f   2.0917   0.4479   4.5837   1.8172   4.5837   1.8172   0.0000   0.0000   2.0917   0.4479  ?   ?       ?      ? 
1 1 1    2    3   18 o   3.7730   0.2757   14.184   2.0145   13.434   2.5202   15.509   3.3525   3.6436   0.3458   3.9024   0.4295 -0.2588325 0.5514638 
1 1 1    2    3   19 o   1.6236   0.3948   2.6413   1.5549   2.3583   2.2406   2.9042   2.1596   1.5732   0.5625   1.6739   0.5541 -0.1007042 0.7895567 
1 1 1    2    3   20 o   2.1333   0.3457   5.1091   1.5837   1.7464   2.4121   7.6570   2.0996   1.5187   0.5763   2.7480   0.3820 -1.229260 0.6914558 
1 1 1    2    3   21 f   2.0014   0.3832   3.9492   1.8469   7.3377   2.5837   0.4088   2.6410   2.6352   0.5087   1.3676   0.5733 1.267569 0.7664407 
1 1 1    2    3   22 o   1.7022   0.4238   2.4057   2.0256  -0.8270   3.2407   4.4787   2.5950   1.3578   0.6016   2.0466   0.5971 -0.6887823 0.8475867 
1 1 1    2    3   23 o   1.5061   0.4653  -0.4399   2.6325  -0.0595   3.9881  -0.7337   3.5044   1.5869   0.6859   1.4253   0.6289 0.1615405 0.9305385 
1 1 1    2    3   24 o   2.2466   0.5830   2.3708   3.8563   9.4000   5.9570  -2.7000   5.0596   2.9144   0.9165   1.5787   0.7207 1.335618 1.165960 
1 1 1    2    3   25 o   1.5906   0.4588   1.2908   2.3065   1.8539   3.0280   0.5126   3.5599   1.6263   0.6381   1.5548   0.6594 0.7150388E-01 0.9176288 
1 1 1    2    3   26 o   2.2636   0.7759   5.9000   4.2329   0.0000   0.0000   5.9000   4.2329  ?   ?    2.2636   0.7759      ?      ? 
1 1 1    2    3   27 o   1.8603   0.5650   1.6758   3.8878   3.8057   4.7775  -2.5000   6.6896   1.9945   0.7955   1.7261   0.8024 0.2683963 1.129902 
1 1 1    2    3   28 o   2.2506   0.4976   6.2063   2.4897   6.4724   3.3946   5.8965   3.6625   2.3039   0.6858   2.1973   0.7213 0.1065679 0.9952385 
1 1 1    2    4    1 o   26.590   0.8862  711.413   47.122  705.002   65.967  718.094   67.336   26.469   1.2461   26.711   1.2605 -0.2427044 1.772456 
1 1 1    2    4    2 o   33.811   1.6047  1167.04  108.509  1159.80  152.345  1174.50  154.589   33.708   2.2598   33.915   2.2791 -0.2070274 3.209497 
1 1 1    2    4    3 o   27.656   1.8573  775.600  102.729   0.0000   0.0000  775.600  102.729  ?   ?    27.656   1.8573      ?      ? 
1 1 1    2    4    4 o   10.403   0.3533  107.600   7.1397  105.350   9.0309  111.350   11.660   10.260   0.4401   10.546   0.5528 -0.2857065 0.7066097 
1 1 1    2    4    5 o   21.630   0.5146  468.798   22.261  473.348   31.797  464.425   31.175   21.733   0.7316   21.527   0.7241 0.2053337 1.029294 
1 1 1    2    4    6 o   20.899   0.4984  437.591   20.831  442.468   29.794  432.927   29.136   21.013   0.7089   20.786   0.7009 0.2273026 0.9968978 
1 1 1    2    4    7 o   23.643   0.6060  558.673   28.206  572.368   44.207  549.270   36.631   23.880   0.9256   23.406   0.7825 0.4746170 1.212038 
1 1 1    2    4    8 o   25.516   0.6017  653.096   30.704  648.424   43.070  657.924   43.782   25.423   0.8470   25.608   0.8548 -0.1848183 1.203435 
1 1 1    2    4    9 o   14.056   0.3503  197.642   9.8401  193.734   13.621  201.909   14.231   13.911   0.4896   14.201   0.5011 -0.2900648 0.7005426 
1 1 1    2    4   10 o   14.625   0.1998  213.532   5.8308  207.561   7.9475  220.493   8.5809   14.404   0.2759   14.846   0.2890 -0.4416199 0.3995443 
1 1 1    2    4   11 f   9.8132   0.1709   96.328   3.3532   97.673   4.7728   95.016   4.7121   9.8809   0.2415   9.7455   0.2418 0.1353283 0.3417272 
1 1 1    2    4   12 o   11.339   0.1947  128.628   4.3661  129.174   6.6996  128.225   5.7564   11.359   0.2949   11.319   0.2543 0.4015732E-01 0.3893921 
1 1 1    2    4   13 o   5.3465   0.1565   28.638   1.6731   28.412   2.3579   28.867   2.3744   5.3253   0.2214   5.3678   0.2212 -0.4246950E-01 0.3129376 
1 1 1    2    4   14 o   5.8365   0.1730   33.224   1.9898   32.577   2.5865   34.161   3.1146   5.7576   0.2246   5.9153   0.2633 -0.1577444 0.3460647 
1 1 1    2    4   15 o   3.3470   0.2141   11.938   1.4191   11.782   2.1504   12.058   1.8889   3.3126   0.3246   3.3814   0.2793 -0.6881523E-01 0.4282111 
1 1 1    2    4   16 o   6.3226   0.1634   40.079   2.0652   40.598   2.9714   39.593   2.8724   6.3620   0.2335   6.2832   0.2286 0.7883692E-01 0.3267722 
1 1 1    2    4   17 o   2.1830   0.4682   4.5447   2.0911   3.8649   2.5068   6.1000   3.7917   1.9436   0.5918   2.4223   0.7256 -0.4787242 0.9363396 
1 1 1    2    4   18 o   3.0698   0.3122   9.5048   1.8395   12.489   2.8545   7.3856   2.4055   3.4965   0.4082   2.6432   0.4724 0.8533349 0.6243106 
1 1 1    2    4   19 o   1.8375   0.4391   3.6320   2.0408   4.9270   2.3388  -0.5000   4.1778   2.1197   0.5477   1.5552   0.6864 0.5645149 0.8781305 
1 1 1    2    4   20 o   2.2041   0.4421   5.6519   2.0240   2.3000   4.1463   6.7005   2.3191   1.8849   0.7444   2.5234   0.4770 -0.6385041 0.8841239 
1 1 1    2    4   21 o   1.7107   0.4814   1.2488   2.3094   3.5000   4.2480   0.3044   2.7516   2.0432   0.7672   1.3781   0.5819 0.6651058 0.9628979 
1 1 1    2    4   22 o   1.9226   0.4471   3.3020   2.2397   6.1858   3.1185   0.2298   3.2188   2.3824   0.6406   1.4629   0.6239 0.9194345 0.8942538 
1 1 1    2    4   23 o   2.5681   0.5924   6.4000   3.8631   11.200   5.4633   1.6000   5.4633   3.1534   0.8479   1.9829   0.8274 1.170514 1.184708 
1 1 1    2    4   24 o   2.8481   0.4670   7.8609   3.0355   15.919   4.6146   1.7145   4.0302   3.9113   0.5899   1.7850   0.7240 2.126249 0.9339178 
1 1 1    2    4   25 o   2.3329   0.4426   5.9645   2.1499   4.4368   3.0252   7.5234   3.0560   2.0441   0.6543   2.6217   0.5963 -0.5775647 0.8852496 
1 1 1    2    4   26 o   2.3470   0.4871   7.5014   2.6372  -0.5000   6.3691   9.1571   2.8972   1.8191   0.8218   2.8748   0.5232 -1.055726 0.9741613 
1 1 1    2    4   27 o   3.2308   0.5823   12.535   3.4870   14.600   6.6523   11.753   4.0945   3.2942   0.9545   3.1673   0.6674 0.1268983 1.164684 
1 1 1    2    4   28 o   2.8546   0.6335   10.818   3.7043   12.300   7.5529   10.348   4.2506   2.8413   1.0306   2.8680   0.7370 -0.2675819E-01 1.267036 
1 1 1    2    5    0 o   39.658   1.9076  1617.53  149.649  1575.40  211.587  1659.70  211.684   39.119   2.7351   40.197   2.6598 -0.000000 0.000000 
1 1 1    2    5    1 f   53.923   2.6217  3066.64  282.421  2992.70  388.613  3149.40  411.146   53.282   3.6468   54.565   3.7675 -1.282887 5.243371 
1 1 1    2    5    2 o   30.535   1.4474  948.297   88.392  946.900  124.859  949.700  125.151   30.512   2.0460   30.557   2.0478 -0.4463196E-01 2.894799 
1 1 1    2    5    3 o   25.834   1.2283  675.436   63.445  683.600   90.958  667.700   88.540   25.983   1.7503   25.684   1.7236 0.2991467 2.456500 
1 1 1    2    5    4 o   11.623   0.5979  135.439   13.893  137.400   19.969  133.600   19.342   11.704   0.8531   11.542   0.8379 0.1623783 1.195739 
1 1 1    2    5    5 o   37.121   1.2331  1394.96   91.526  1413.46  131.291  1377.48  127.660   37.357   1.7573   36.885   1.7305 0.4714699 2.466289 
1 1 1    2    5    6 o   23.914   0.5666  573.088   27.082  563.862   37.570  583.067   39.075   23.714   0.7921   24.113   0.8102 -0.3989716 1.133122 
1 1 1    2    5    7 o   37.614   0.8780  1424.24   66.045  1434.92   94.138  1413.89   92.682   37.751   1.2468   37.476   1.2366 0.2755775 1.756024 
1 1 1    2    5    8 o   7.6455   0.2398   58.525   3.6546   52.500   5.1182   64.793   5.2201   7.2436   0.3533   8.0474   0.3243 -0.8038545 0.4795907 
1 1 1    2    5    9 f   33.821   0.8558  1153.21   57.357  1147.39   87.098  1157.67   76.218   33.728   1.2912   33.914   1.1237 -0.1860428 1.711693 
1 1 1    2    5   10 o   8.6410   0.1771   74.515   3.0238   73.565   3.9650   75.837   4.6745   8.5756   0.2312   8.7065   0.2685 -0.1309042 0.3542745 
1 1 1    2    5   11 f   4.9579   0.1774   24.382   1.7345   25.821   2.7216   23.397   2.2509   5.0798   0.2679   4.8359   0.2327 0.2439027 0.3548572 
1 1 1    2    5   12 o   7.2044   0.1754   52.199   2.5104   49.590   3.7169   54.387   3.4041   7.0376   0.2641   7.3712   0.2309 -0.3335891 0.3507851 
1 1 1    2    5   13 o   10.696   0.1634  114.326   3.4440  111.853   4.4771  117.910   5.3900   10.558   0.2120   10.833   0.2488 -0.2751045 0.3268684 
1 1 1    2    5   14 o   2.3460   0.3301   5.5114   1.4820   5.5201   1.9629   5.5000   2.2599   2.3461   0.4343   2.3459   0.4971 0.2484322E-03 0.6601409 
1 1 1    2    5   15 o   7.1626   0.1770   52.192   2.5038   55.205   3.3511   48.384   3.7671   7.4042   0.2263   6.9211   0.2721 0.4831471 0.3539424 
1 1 1    2    5   16 o   3.1162   0.2550   10.134   1.5305   12.231   2.0666   7.5873   2.2776   3.4896   0.2961   2.7427   0.4152 0.7469537 0.5099823 
1 1 1    2    5   17 o   2.8138   0.3035   8.2020   1.6466   7.3509   2.4399   8.9138   2.2313   2.6544   0.4771   2.9732   0.3752 -0.3187416 0.6070003 
1 1 1    2    5   18 o   1.9919   0.3801   3.8324   1.6164   6.7642   2.5988   1.9824   2.0644   2.4978   0.5362   1.4860   0.5388 1.011729 0.7602007 
1 1 1    2    5   19 o   3.0319   0.3338   9.5067   1.9303   12.688   2.9026   6.9841   2.5848   3.5165   0.4127   2.5473   0.5248 0.9692676 0.6676603 
1 1 1    2    5   20 o   2.1351   0.3496   5.8524   1.8404   8.9084   2.1568  -2.3330   3.5298   2.9677   0.3634   1.3025   0.5974 1.665187 0.6991929 
1 1 1    2    5   21 o   2.7016   0.6759   7.4191   4.5731   6.7000   6.5574   8.1000   6.3808   2.6275   0.9592   2.7758   0.9525 -0.1482882 1.351798 
1 1 1    2    5   22 o   1.9657   0.4787   3.9311   2.2398   2.0000   4.2699   4.6641   2.6307   1.8473   0.7467   2.0841   0.5992 -0.2367851 0.9573483 
1 1 1    2    5   23 o   2.5288   0.4681   6.6943   2.3537   8.5000   3.8169   5.5862   2.9899   2.7841   0.6892   2.2736   0.6338 0.5104332 0.9362873 
1 1 1    2    5   24 o   2.1964   0.4701   5.1355   2.2308   5.2091   3.3675   5.0779   2.9780   2.2152   0.6879   2.1776   0.6408 0.3755903E-01 0.9401432 
1 1 1    2    5   25 o   1.8053   0.4973   0.9186   2.4727  -0.9443   2.8973   5.9143   4.7445   1.2561   0.5619   2.3545   0.8206 -1.098407 0.9945356 
1 1 1    2    5   26 o   1.6009   0.4663   0.6157   2.3274  -1.0464   2.8041   4.2959   4.1727   1.1947   0.5419   2.0071   0.7589 -0.8124198 0.9325484 
1 1 1    2    5   27 o   1.8173   0.4923   3.1942   2.5024   3.0173   3.6713   3.3476   3.4198   1.8065   0.7043   1.8282   0.6880 -0.2173734E-01 0.9846003 
1 1 1    2    5   28 f   2.2788   0.4920   6.5857   2.5586   8.1438   3.3537   4.4159   3.9575   2.5913   0.6486   1.9662   0.7401 0.6250963 0.9840916 
1 1 1    2    6    0 o   27.018   1.3071  745.138   69.868  742.600   98.567  747.700   99.051   26.971   1.8472   27.064   1.8498 -0.000000 0.000000 
1 1 1    2    6    1 o   57.490   2.8159  3520.09  323.776  3523.70  458.431  3516.50  457.348   57.517   3.9852   57.463   3.9795 0.5377197E-01 5.631859 
1 1 1    2    6    2 o   42.999   2.0541  1912.94  176.644  1915.10  250.156  1910.80  249.469   43.022   2.9073   42.976   2.9025 0.4590607E-01 4.108143 
1 1 1    2    6    3 o   29.092   1.3816  859.651   80.384  863.800  114.366  855.600  113.006   29.160   1.9610   29.024   1.9467 0.1354446 2.763212 
1 1 1    2    6    4 o   25.630   1.0549  661.935   50.794  666.100   88.659  659.900   61.974   25.650   1.7283   25.610   1.2099 0.3919029E-01 2.109702 
1 1 1    2    6    5 f   42.012   1.3967  1794.15  117.347  1806.79  167.286  1781.91  164.652   42.155   1.9842   41.870   1.9662 0.2850723 2.793390 
1 1 1    2    6    6 f   42.176   1.1392  1798.92   96.089  1800.70  136.051  1797.15  135.731   42.196   1.6121   42.155   1.6099 0.4095078E-01 2.278323 
1 1 1    2    6    7 o   14.029   0.3769  197.379   10.496  194.506   15.775  199.661   14.061   13.936   0.5660   14.122   0.4978 -0.1858339 0.7537553 
1 1 1    2    6    8 o   20.114   0.4827  405.430   19.415  401.671   27.164  409.356   27.760   20.019   0.6785   20.209   0.6868 -0.1900272 0.9654309 
1 1 1    2    6    9 o   31.936   0.3701  1022.50   23.478  1012.70   35.239  1030.32   31.483   31.795   0.5542   32.077   0.4907 -0.2814999 0.7402158 
1 1 1    2    6   10 o   12.481   0.1848  155.825   4.6127  154.758   6.4495  156.943   6.5999   12.437   0.2593   12.525   0.2635 -0.8737373E-01 0.3696596 
1 1 1    2    6   11 o   21.395   0.3297  459.791   13.863  463.426   18.046  454.557   21.654   21.504   0.4196   21.287   0.5086 0.2175198 0.6593612 
1 1 1    2    6   12 o   10.451   0.1670  109.111   3.4174  107.970   4.3935  110.859   5.4376   10.384   0.2116   10.518   0.2585 -0.1344261 0.3340249 
1 1 1    2    6   13 o   5.6065   0.1640   32.877   1.8390   32.980   2.5968   32.773   2.6047   5.6161   0.2312   5.5969   0.2327 0.1923943E-01 0.3280143 
1 1 1    2    6   14 o   6.3934   0.1618   40.409   2.0687   41.524   2.9214   39.289   2.9297   6.4807   0.2254   6.3061   0.2323 0.1746006 0.3236696 
1 1 1    2    6   15 o   5.3056   0.1868   28.410   1.9677   27.189   2.9297   29.414   2.6558   5.1994   0.2817   5.4117   0.2454 -0.2122345 0.3736108 
1 1 1    2    6   16 o   2.9378   0.2527   8.6452   1.4803   7.7474   2.0268   9.6718   2.1673   2.7747   0.3652   3.1010   0.3495 -0.3263335 0.5054770 
1 1 1    2    6   17 o   1.6948   0.3919   2.8388   1.5258   2.7538   2.0706   2.9399   2.2570   1.6653   0.5421   1.7243   0.5662 -0.5891895E-01 0.7838657 
1 1 1    2    6   18 o   3.7516   0.2423   14.182   1.8011   16.219   2.7905   12.728   2.3581   3.9765   0.3509   3.5267   0.3343 0.4498451 0.4846467 
1 1 1    2    6   19 o   2.7674   0.5694   7.2508   2.7645   10.700   6.4763   6.4822   3.0570   3.0886   0.9531   2.4462   0.6231 0.6424074 1.138722 
1 1 1    2    6   20 f   1.5738   0.4048   2.1099   1.6510   1.8496   2.2961   2.3885   2.3756   1.5181   0.5652   1.6295   0.5796 -0.1114205 0.8095542 
1 1 1    2    6   21 o   2.7356   0.4090   9.0498   2.1885   12.073   2.7657   3.9855   3.5794   3.4419   0.4018   2.0293   0.7125 1.412578 0.8179315 
1 1 1    2    6   22 o   2.1765   0.4373   4.6209   2.2531   1.1617   3.0998   8.4954   3.2806   1.5522   0.6329   2.8008   0.6035 -1.248548 0.8745123 
1 1 1    2    6   23 o   1.4680   0.4450   0.0736   2.3371  -0.1325   3.2684   0.2893   3.3434   1.4373   0.6211   1.4987   0.6375 -0.6143188E-01 0.8900105 
1 1 1    2    6   24 o   1.8428   0.4943   2.7576   2.5770   4.1856   3.0380  -0.9065   4.8663   2.0139   0.6567   1.6716   0.7391 0.3423023 0.9886771 
1 1 1    2    6   25 o   2.4180   0.5145   6.6920   3.0096   2.1257   4.7002   9.8654   3.9183   1.8810   0.7746   2.9549   0.6775 -1.073937 1.029057 
1 1 1    2    6   26 o   1.7004   0.5222   0.6448   3.4466  -2.6860   5.3365   3.0284   4.5145   1.5264   0.7120   1.8745   0.7640 -0.3480724 1.044329 
1 1 1    2    6   27 o   2.4278   0.5986   7.3058   3.9389   10.334   4.9714   2.2000   6.4558   2.8572   0.8243   1.9983   0.8682 0.8588576 1.197200 
1 1 1    2    6   28 o   2.7085   0.5925   8.1336   3.9537   18.100   6.4786   2.2192   4.9908   3.6195   0.8990   1.7975   0.7720 1.822029 1.185024 
1 1 1    2    7    0 o   44.250   3.0119  2021.30  263.719  2021.30  263.719   0.0000   0.0000   44.250   3.0119   44.250   3.0119 -0.000000 0.000000 
1 1 1    2    7    1 o   37.747   1.7958  1462.45  135.518  1484.30  194.912  1442.00  188.551   38.010   2.5639   37.484   2.5151 0.5267067 3.591583 
1 1 1    2    7    2 o   42.132   2.0157  1827.35  169.174  1750.10  227.553  1922.80  252.953   41.182   2.7627   43.081   2.9358 -1.898178 4.031347 
1 1 1    2    7    3 o   33.315   1.5813  1132.46  105.290  1155.70  152.332  1111.20  145.697   33.634   2.2646   32.997   2.2077 0.6365509 3.162646 
1 1 1    2    7    4 o   26.730   1.2735  724.349   68.077  728.000   96.961  720.800   95.605   26.795   1.8093   26.665   1.7927 0.1294594 2.547057 
1 1 1    2    7    5 o   30.610   1.2541  950.422   72.441  948.500  125.018  951.394   88.883   30.517   2.0483   30.704   1.4474 -0.1861095 2.508116 
1 1 1    2    7    6 o   41.950   1.3970  1791.23  117.199  1777.94  164.409  1804.97  167.113   41.795   1.9668   42.105   1.9845 -0.3099289 2.794030 
1 1 1    2    7    7 o   14.019   0.4041  196.569   11.318  202.609   16.469  191.162   15.582   14.222   0.5790   13.815   0.5639 0.4070425 0.8082167 
1 1 1    2    7    8 o   16.307   0.2431  265.930   7.9242  271.089   11.427  261.151   10.998   16.459   0.3471   16.155   0.3404 0.3043327 0.4861762 
1 1 1    2    7    9 o   24.543   0.2772  602.569   13.598  593.431   18.796  612.602   19.696   24.348   0.3860   24.738   0.3981 -0.3893833 0.5544828 
1 1 1    2    7   10 o   10.604   0.1876  112.518   3.9543  112.496   5.9313  112.536   5.3055   10.602   0.2797   10.605   0.2501 -0.2665520E-02 0.3752452 
1 1 1    2    7   11 o   18.291   0.2492  335.586   9.0171  337.157   11.927  333.490   13.776   18.344   0.3251   18.238   0.3777 0.1062698 0.4983273 
1 1 1    2    7   12 o   7.4913   0.1661   56.475   2.4511   57.159   3.2127   55.522   3.7913   7.5483   0.2128   7.4343   0.2550 0.1139774 0.3321263 
1 1 1    2    7   13 o   16.530   0.1600  270.707   5.2897  271.049   7.4734  270.364   7.4880   16.540   0.2259   16.520   0.2266 0.2043343E-01 0.3200082 
1 1 1    2    7   14 o   4.6413   0.1799   21.888   1.6645   19.795   2.3422   24.024   2.3659   4.4138   0.2653   4.8687   0.2430 -0.4548912 0.3597698 
1 1 1    2    7   15 f   5.7603   0.1865   33.321   2.1309   33.434   2.8415   33.175   3.2214   5.7729   0.2461   5.7477   0.2802 0.2514696E-01 0.3729557 
1 1 1    2    7   16 o   4.6216   0.2039   21.147   1.8407   20.128   2.3369   22.814   2.9878   4.4787   0.2609   4.7646   0.3135 -0.2858500 0.4078874 
1 1 1    2    7   17 o   1.5119   0.3614   1.7715   1.5407   3.8785   2.0348  -1.0591   2.3585   1.9072   0.5194   1.1167   0.5027 0.7904782 0.7228111 
1 1 1    2    7   18 o   3.5896   0.3079   12.948   2.0318   12.302   2.4108   14.531   3.7753   3.4646   0.3479   3.7147   0.5082 -0.2500834 0.6158512 
1 1 1    2    7   19 o   4.4682   0.2184   20.146   1.9515   20.383   2.7596   19.910   2.7600   4.4946   0.3070   4.4418   0.3107 0.5288696E-01 0.4367706 
1 1 1    2    7   20 o   2.0340   0.4701   4.1942   2.2066   4.5690   3.0189   3.7642   3.2332   2.0959   0.6514   1.9722   0.6780 0.1237839 0.9401921 
1 1 1    2    7   21 o   1.9455   0.4746   3.5772   2.3013   5.0477   3.2939   2.1749   3.2166   2.1801   0.6809   1.7108   0.6614 0.4692990 0.9492574 
1 1 1    2    7   22 o   2.0303   0.5547   3.3102   3.1841   4.5370   3.8164   0.5000   5.7762   2.1305   0.7363   1.9300   0.8298 0.2005081 1.109409 
1 1 1    2    7   23 o   1.6757   0.5069   0.4294   2.9600  -5.1000   6.0682   2.1558   3.3908   1.6119   0.7543   1.7396   0.6773 -0.1276455 1.013709 
1 1 1    2    7   24 o   3.7013   0.4090   14.273   2.8060   8.5492   3.7058   21.963   4.2957   2.7852   0.6728   4.6173   0.4652 -1.832132 0.8179624 
1 1 1    2    7   25 o   1.8975   0.4891   3.5573   2.4276   4.3000   3.4278   2.8098   3.4387   2.0085   0.6976   1.7865   0.6857 0.2220790 0.9782002 
1 1 1    2    7   26 o   2.5569   0.5193   7.7700   3.3973   13.775   4.6658   0.9936   4.9564   3.3832   0.7121   1.7307   0.7561 1.652498 1.038673 
1 1 1    2    7   27 f   2.7860   0.6446   10.517   4.4850   14.241   5.9725   5.7000   6.7918   3.2871   0.8877   2.2850   0.9349 1.002055 1.289170 
1 1 1    2    8    0 o   29.536   2.0144  891.900  117.723  891.900  117.723   0.0000   0.0000   29.536   2.0144   29.536   2.0144 -0.000000 0.000000 
1 1 1    2    8    1 o   10.407   0.5482  108.515   11.406  111.200   16.401  106.000   15.875   10.531   0.7786   10.283   0.7719 0.2489586 1.096422 
1 1 1    2    8    2 o   49.189   2.3794  2537.89  234.083  2546.10  332.179  2529.80  329.918   49.264   3.3714   49.115   3.3586 0.1492615 4.758881 
1 1 1    2    8    3 o   7.0076   0.4202   48.668   5.8546   44.500   7.7830   54.100   8.8855   6.6658   0.5838   7.3494   0.6045 -0.6835299 0.8403858 
1 1 1    2    8    4 o   29.710   1.4141  898.111   83.992  910.700  120.723  886.300  116.932   29.907   2.0183   29.513   1.9810 0.3936787 2.828108 
1 1 1    2    8    5 o   7.0848   0.3743   51.137   5.0618   47.200   8.3595   53.416   6.3604   6.8643   0.6089   7.3054   0.4353 -0.4410911 0.7485169 
1 1 1    2    8    6 o   26.428   0.8853  703.865   46.790  701.080   65.849  706.704   66.499   26.376   1.2483   26.480   1.2556 -0.1043720 1.770547 
1 1 1    2    8    7 o   25.062   0.5692  630.302   28.528  627.800   39.967  632.900   40.734   25.012   0.7990   25.112   0.8110 -0.1000595 1.138466 
1 1 1    2    8    8 o   15.258   0.2364  232.918   7.2134  229.491   10.084  236.510   10.323   15.144   0.3329   15.373   0.3357 -0.2297354 0.4728316 
1 1 1    2    8    9 o   9.3639   0.1964   87.743   3.6783   87.905   5.1799   87.579   5.2242   9.3726   0.2763   9.3552   0.2792 0.1741886E-01 0.3928323 
1 1 1    2    8   10 o   18.628   0.2658  347.340   9.8953  339.257   13.649  356.296   14.367   18.400   0.3709   18.856   0.3810 -0.4553566 0.5316929 
1 1 1    2    8   11 o   3.7446   0.1824   14.068   1.3643   14.269   1.8860   13.848   1.9760   3.7729   0.2499   3.7162   0.2659 0.5669188E-01 0.3648933 
1 1 1    2    8   12 o   6.1482   0.1525   34.614   1.8705   31.455   2.6262   37.865   2.6648   5.8838   0.2232   6.4127   0.2078 -0.5289073 0.3049262 
1 1 1    2    8   13 o   5.9633   0.1679   35.035   2.0020   34.662   2.7815   35.436   2.8839   5.9293   0.2346   5.9973   0.2404 -0.6800699E-01 0.3358898 
1 1 1    2    8   14 o   5.6226   0.1769   31.640   1.9849   29.033   2.7182   34.617   2.9053   5.3752   0.2528   5.8700   0.2475 -0.4947581 0.3538001 
1 1 1    2    8   15 o   2.5260   0.3362   6.6909   1.6357   3.6251   2.2469   10.148   2.3858   1.8772   0.5577   3.1749   0.3757 -1.297729 0.6724896 
1 1 1    2    8   16 o   2.6511   0.4015   7.2949   2.0198   8.1417   3.2833   6.7792   2.5620   2.7667   0.6098   2.5354   0.5226 0.2313197 0.8030924 
1 1 1    2    8   17 o   3.5481   0.2634   13.043   1.8476   11.379   2.6959   14.517   2.5370   3.3244   0.4055   3.7719   0.3363 -0.4475152 0.5267938 
1 1 1    2    8   18 o   2.1919   0.3899   5.1184   1.7363   3.7024   2.3660   6.7710   2.5561   1.8737   0.5757   2.5101   0.5260 -0.6363600 0.7798328 
1 1 1    2    8   19 o   2.3195   0.4840   5.7338   2.4138   4.9051   3.5768   6.4268   3.2709   2.1919   0.7124   2.4471   0.6553 -0.2552025 0.9679463 
1 1 1    2    8   20 o   2.1601   0.5218   4.4101   2.5215   5.4000   4.6771   4.0046   2.9937   2.3340   0.8147   1.9862   0.6521 0.3477457 1.043518 
1 1 1    2    8   21 f   1.8425   0.4792   2.9420   2.3823   4.1002   3.1823   1.4653   3.5932   2.0074   0.6728   1.6776   0.6825 0.3297739 0.9583344 
1 1 1    2    8   22 o   2.3396   0.5330   5.7879   2.6002   6.0802   2.9600   4.8000   5.4416   2.3676   0.6184   2.3115   0.8683 0.5610394E-01 1.065948 
1 1 1    2    8   23 o   2.8498   0.6044   9.5584   3.4964   10.671   3.8917   4.9000   7.9623   3.1411   0.6412   2.5586   1.0247 0.5824530 1.208772 
1 1 1    2    8   24 o   1.4248   0.6164  -0.0628   3.2276   0.0000   0.0000  -0.0628   3.2276  ?   ?    1.4248   0.6164      ?      ? 
1 1 1    2    8   25 o   2.2456   0.5341   5.9006   2.7795   6.3202   3.3661   5.0012   4.9279   2.3256   0.6804   2.1656   0.8233 0.1599326 1.068105 
1 1 1    2    8   26 o   1.6537   0.4596   1.7293   2.0633   4.2875   3.8730   0.7155   2.4381   1.9921   0.7356   1.3152   0.5511 0.6768738 0.9191313 
1 1 1    2    8   27 o   2.7955   0.7048   6.8157   3.4790   21.700   10.294   4.8966   3.6965   3.5494   1.2100   2.0416   0.7233 1.507823 1.409694 
1 1 1    2    9    0 o   38.550   2.6248  1529.20  200.217  1529.20  200.217   0.0000   0.0000   38.550   2.6248   38.550   2.6248 -0.000000 0.000000 
1 1 1    2    9    1 o   15.926   0.7800  255.006   24.841  252.700   34.808  257.400   35.462   15.853   1.0978   15.999   1.1082 -0.1459208 1.559922 
1 1 1    2    9    2 o   44.530   2.1431  2066.75  190.863  2067.80  270.068  2065.70  269.773   44.541   3.0317   44.520   3.0298 0.2152634E-01 4.286117 
1 1 1    2    9    3 f   15.179   1.0563  231.600   32.067   0.0000   0.0000  231.600   32.067  ?   ?    15.179   1.0563      ?      ? 
1 1 1    2    9    4 o   31.237   1.4870  995.102   92.753  968.200  127.052  1025.80  135.721   30.798   2.0627   31.676   2.1423 -0.8775539 2.973922 
1 1 1    2    9    5 o   11.881   0.6121  141.687   14.545  140.200   20.480  143.200   20.660   11.818   0.8665   11.943   0.8649 -0.1258526 1.224270 
1 1 1    2    9    6 o   16.887   0.4335  280.560   14.434  316.200   22.852  256.900   18.619   17.761   0.6433   16.013   0.5814 1.748405 0.8670946 
1 1 1    2    9    7 o   24.115   0.3896  582.347   18.776  574.260   25.954  591.226   27.196   23.941   0.5421   24.290   0.5598 -0.3495159 0.7792398 
1 1 1    2    9    8 o   14.259   0.2820  203.585   8.0413  205.342   11.475  201.889   11.272   14.320   0.4007   14.199   0.3969 0.1207094 0.5639884 
1 1 1    2    9    9 o   6.4093   0.2321   40.977   2.9684   43.729   4.3744   38.627   4.0413   6.6079   0.3310   6.2106   0.3254 0.3972731 0.4641263 
1 1 1    2    9   10 o   6.4432   0.1796   41.616   2.3126   39.903   3.2670   43.336   3.2739   6.3100   0.2589   6.5764   0.2489 -0.2663951 0.3591298 
1 1 1    2    9   11 o   9.5389   0.1813   92.391   3.4555   98.089   4.9946   87.159   4.7857   9.8219   0.2543   9.2559   0.2585 0.5659475 0.3625991 
1 1 1    2    9   12 o   5.6853   0.1616   32.042   1.8370   31.843   2.5935   32.243   2.6024   5.6677   0.2288   5.7030   0.2282 -0.3531361E-01 0.3231154 
1 1 1    2    9   13 o   8.7133   0.1679   76.503   2.9247   76.184   4.0874   76.839   4.1867   8.6953   0.2350   8.7313   0.2398 -0.3596878E-01 0.3357418 
1 1 1    2    9   14 o   6.5219   0.1880   42.536   2.4088   41.880   3.1164   43.509   3.7964   6.4618   0.2411   6.5820   0.2884 -0.1202135 0.3759263 
1 1 1    2    9   15 o   5.5948   0.2130   31.520   2.3752   34.532   3.3578   28.504   3.3604   5.8641   0.2863   5.3254   0.3155 0.5387030 0.4260365 
1 1 1    2    9   16 o   1.6153   0.4280   1.8580   2.0775  -2.6000   3.8622   3.6732   2.4645   1.3489   0.6209   1.8817   0.5892 -0.5327159 0.8559566 
1 1 1    2    9   17 o   3.1524   0.3024   10.262   1.8722   9.9826   2.4164   10.680   2.9612   3.1096   0.3885   3.1953   0.4634 -0.8574033E-01 0.6047103 
1 1 1    2    9   18 o   2.9434   0.4699   8.5125   2.2090   8.1080   2.4343   10.400   5.2583   2.8210   0.4315   3.0658   0.8350 -0.2447464 0.9398752 
1 1 1    2    9   19 o   2.5991   0.4187   7.2237   2.1277   7.3916   3.0508   7.0648   2.9688   2.6285   0.5943   2.5698   0.5901 0.5869079E-01 0.8374870 
1 1 1    2    9   20 o   4.5710   0.2574   20.954   2.3362   23.643   3.5747   18.950   3.0865   4.8223   0.3706   4.3197   0.3573 0.5026131 0.5147955 
1 1 1    2    9   21 o   3.0080   0.5043   7.9629   2.5279   6.4270   2.8134   14.400   5.7596   2.4358   0.5849   3.5801   0.8218 -1.144365 1.008671 
1 1 1    2    9   22 o   1.9221   0.5263   1.3250   2.6857   6.1559   5.2619  -0.3768   3.1231   2.4648   0.8639   1.3795   0.6015 1.085248 1.052699 
1 1 1    2    9   23 o   3.7747   0.4958   14.684   3.7433   14.684   3.7433   0.0000   0.0000   3.7747   0.4958  ?   ?       ?      ? 
1 1 1    2    9   24 o   2.1326   0.5368   4.6999   2.8781   4.0034   4.4969   5.1831   3.7458   2.0768   0.7872   2.1884   0.7299 -0.1115427 1.073560 
1 1 1    2    9   25 o   1.8367   0.5615   1.3167   3.6119   3.8000   6.1402   0.0028   4.4663   2.0868   0.8745   1.5865   0.7044 0.5003109 1.122926 
1 1 1    2    9   26 f   2.6282   0.5995   8.5564   3.5963   6.9127   4.8104   10.639   5.4151   2.3824   0.8265   2.8740   0.8686 -0.4915123 1.198978 
1 1 1    2    9   27 o   2.2061   0.6687   4.9359   5.2962   2.6000   7.1941   7.7000   7.8257   2.0107   0.8933   2.4015   0.9952 -0.3907902 1.337322 
1 1 1    2   10    1 f   21.516   1.4616  467.900   62.893  467.900   62.893   0.0000   0.0000   21.516   1.4616  ?   ?       ?      ? 
1 1 1    2   10    2 o   48.593   2.3685  2495.37  230.080  2537.10  331.543  2456.60  319.552   48.956   3.3861   48.231   3.3128 0.7257156 4.737096 
1 1 1    2   10    3 o   16.528   0.4250  270.802   13.930  295.200   21.448  253.000   18.320   17.164   0.6248   15.892   0.5764 1.271641 0.8500633 
1 1 1    2   10    4 o   12.894   0.3702  165.363   9.5013  155.300   12.712  178.100   14.302   12.453   0.5104   13.335   0.5363 -0.8818169 0.7403333 
1 1 1    2   10    5 o   25.895   0.5835  672.929   30.180  665.100   41.519  681.700   43.945   25.737   0.8066   26.052   0.8434 -0.3142853 1.167028 
1 1 1    2   10    6 f   6.2595   0.2777   38.947   3.2480   40.000   5.7633   38.458   3.9319   6.3198   0.4560   6.1992   0.3171 0.1206417 0.5554099 
1 1 1    2   10    8 o   12.868   0.2706  165.814   6.9625  161.576   9.6777  170.361   10.024   12.698   0.3811   13.038   0.3844 -0.3403616 0.5412989 
1 1 1    2   10    9 o   19.235   0.2379  371.310   9.1512  373.494   13.038  369.190   12.848   19.290   0.3379   19.179   0.3349 0.1108494 0.4757970 
1 1 1    2   10   10 o   12.155   0.1807  149.212   4.3908  153.151   6.2901  145.470   6.1320   12.311   0.2555   11.999   0.2555 0.3127308 0.3613276 
1 1 1    2   10   11 o   10.124   0.1770  101.224   3.5812   96.127   4.9422  106.859   5.1966   9.8565   0.2507   10.392   0.2500 -0.5353746 0.3540776 
1 1 1    2   10   12 o   2.6987   0.2761   7.3671   1.4642   9.0139   2.3552   6.3298   1.8693   2.9333   0.4015   2.4641   0.3793 0.4692094 0.5522996 
1 1 1    2   10   13 o   4.6823   0.2128   22.015   1.9899   20.295   2.7664   23.859   2.8646   4.4925   0.3079   4.8722   0.2940 -0.3796978 0.4256939 
1 1 1    2   10   14 o   1.7375   0.3512   3.0747   1.3230   4.1669   1.8850   2.0144   1.8572   1.9911   0.4792   1.4839   0.5136 0.5071986 0.7024307 
1 1 1    2   10   15 o   2.9544   0.2895   8.8724   1.6952   7.4303   2.3703   10.382   2.4255   2.7051   0.4381   3.2038   0.3785 -0.4987125 0.5789983 
1 1 1    2   10   16 o   4.8594   0.2428   23.976   2.3499   27.164   3.4890   21.328   3.1790   5.1545   0.3384   4.5644   0.3482 0.5901098 0.4856098 
1 1 1    2   10   17 o   2.6592   0.4648   7.0542   2.1941   6.3042   2.5197   9.4069   4.4627   2.4190   0.5350   2.8994   0.7602 -0.4804022 0.9296264 
1 1 1    2   10   18 o   3.1629   0.3655   10.545   2.1599   9.8148   3.5232   10.985   2.7340   3.0361   0.6015   3.2897   0.4155 -0.2536156 0.7310660 
1 1 1    2   10   19 o   2.4331   0.4608   6.6618   2.3106   4.6024   3.8170   7.8529   2.9028   2.1526   0.7368   2.7135   0.5536 -0.5608671 0.9215962 
1 1 1    2   10   20 o   4.1118   0.2683   16.985   2.1898   19.281   3.3580   15.286   2.8885   4.3488   0.3861   3.8747   0.3727 0.4741380 0.5366451 
1 1 1    2   10   21 o   2.8091   0.4819   9.1039   2.8885   12.358   3.7425   4.3095   4.5425   3.4530   0.5419   2.1653   0.7971 1.287747 0.9638957 
1 1 1    2   10   22 o   2.0842   0.5438   3.8338   2.9702   4.4555   4.5354   3.3670   3.9302   2.1893   0.7979   1.9791   0.7390 0.2101964 1.087556 
1 1 1    2   10   23 o   2.0933   0.5557   3.8525   3.1645   4.7480   4.5549   3.0170   4.3997   2.2104   0.8006   1.9762   0.7709 0.2342060 1.111390 
1 1 1    2   10   24 o   2.5501   0.6935   7.1437   5.1693   3.5000   7.9609   9.8000   6.7972   2.2914   0.9794   2.8088   0.9820 -0.5173531 1.386917 
1 1 1    2   10   25 o   2.1296   0.4981   1.5920   2.9315   12.171   5.1857  -3.3765   3.5538   3.0826   0.8249   1.1765   0.5586 1.906146 0.9962165 
1 1 1    2   10   26 o   2.1478   0.5934   4.2896   3.0593   7.4000   6.9988   3.5549   3.4015   2.4485   0.9671   1.8472   0.6879 0.6012281 1.186808 
1 1 1    2   11    1 o   23.314   0.7493  545.400   34.939  545.400   34.939   0.0000   0.0000   23.314   0.7493  ?   ?       ?      ? 
1 1 1    2   11    2 o   21.962   0.5071  483.781   22.268  488.900   31.873  478.900   31.125   22.075   0.7219   21.849   0.7123 0.2259922 1.014146 
1 1 1    2   11    3 o   5.4463   0.4423   29.700   4.8177   0.0000   0.0000   29.700   4.8177  ?   ?    5.4463   0.4423      ?      ? 
1 1 1    2   11    4 o   13.620   0.3860  185.900   10.513  184.700   14.868  187.100   14.868   13.576   0.5476   13.664   0.5441 -0.8810806E-01 0.7719278 
1 1 1    2   11    5 f   9.7857   0.2939   96.503   5.4198   94.100   9.3363   97.725   6.6561   9.6906   0.4817   9.8807   0.3368 -0.1900215 0.5877931 
1 1 1    2   11    6 o   6.8014   0.2815   47.627   3.6425   41.900   5.9723   51.019   4.5964   6.4646   0.4619   7.1383   0.3220 -0.6736650 0.5630479 
1 1 1    2   11    7 f   13.269   0.3927  173.882   10.278  196.000   16.239  159.100   13.276   13.956   0.5818   12.581   0.5276 1.375238 0.7853972 
1 1 1    2   11    8 o   11.211   0.2199  126.148   4.9311  125.251   6.9664  127.050   6.9808   11.171   0.3118   11.251   0.3102 -0.8014393E-01 0.4398480 
1 1 1    2   11    9 o   2.7287   0.4026   7.3751   2.0253   11.700   3.6705   5.4819   2.4285   3.2418   0.5878   2.2157   0.5505 1.026103 0.8052930 
1 1 1    2   11   10 o   5.4644   0.2786   29.853   2.6217   30.616   3.0333   27.600   5.2123   5.5679   0.2724   5.3608   0.4861 0.2070274 0.5572607 
1 1 1    2   11   11 o   11.096   0.2007  128.456   4.4513  126.076   6.1714  131.036   6.4264   10.994   0.2807   11.198   0.2870 -0.2036743 0.4013997 
1 1 1    2   11   12 o   5.9308   0.2450   35.924   2.7672   33.827   4.6157   37.101   3.4574   5.7864   0.3988   6.0752   0.2846 -0.2887416 0.4899417 
1 1 1    2   11   13 o   4.7025   0.2248   22.193   2.1086   22.582   3.1053   21.860   2.8723   4.7400   0.3276   4.6650   0.3078 0.7492256E-01 0.4495194 
1 1 1    2   11   14 f   5.2289   0.2638   27.122   2.7144   30.093   4.3168   25.179   3.4910   5.4590   0.3954   4.9988   0.3492 0.4601688 0.5275005 
1 1 1    2   11   15 o   3.6144   0.2636   13.398   1.8972   12.246   2.7224   14.486   2.6454   3.4584   0.3936   3.7704   0.3508 -0.3120430 0.5272406 
1 1 1    2   11   16 o   1.6881   0.4764   1.9481   2.4280   1.6382   3.4798   2.2422   3.3892   1.6559   0.6724   1.7203   0.6751 -0.6435561E-01 0.9527791 
1 1 1    2   11   17 o   3.5324   0.2923   12.602   1.9879   12.392   2.4857   12.974   3.3111   3.4993   0.3552   3.5656   0.4643 -0.6625462E-01 0.5845857 
1 1 1    2   11   18 o   3.1705   0.7292   10.918   4.5274   0.0000   0.0000   10.918   4.5274  ?   ?    3.1705   0.7292      ?      ? 
1 1 1    2   11   19 o   7.0358   0.2295   51.496   3.0914   55.656   3.9465   44.890   4.9730   7.4283   0.2656   6.6433   0.3743 0.7850242 0.4589756 
1 1 1    2   11   20 o   3.7763   0.4260   15.324   2.7164   14.730   5.2883   15.537   3.1660   3.6521   0.7492   3.9006   0.4058 -0.2485614 0.8520133 
1 1 1    2   11   21 o   2.7309   0.5149   8.8062   3.0433   11.485   3.8011   4.0237   5.0793   3.2730   0.6029   2.1888   0.8350 1.084137 1.029887 
1 1 1    2   11   22 o   2.2839   0.5282   5.3182   2.8928   7.4172   4.0323   3.0922   4.1524   2.6004   0.7400   1.9674   0.7539 0.6329892 1.056355 
1 1 1    2   11   23 o   3.1278   0.5239   10.960   3.0787   10.739   3.7466   11.420   5.4022   3.1256   0.6212   3.1300   0.8438 -0.4451990E-02 1.047805 
1 1 1    2   11   24 o   2.8479   0.6423   10.555   4.1480   8.9836   5.7144   12.304   6.0306   2.6416   0.9015   3.0542   0.9152 -0.4126179 1.284612 
1 1 1    2   11   25 o   2.5883   0.7289   7.9936   5.9593   12.300   8.1710   3.1000   8.7102   2.9402   1.0711   2.2364   0.9888 0.7037730 1.457749 
1 1 1    2   11   26 o   1.8894   0.5602   2.2585   3.2308   5.8890   6.1660   0.8846   3.7932   2.2314   0.8989   1.5474   0.6689 0.6839935 1.120427 
1 1 1    2   12    1 o   17.913   0.6327  322.000   22.668  322.000   22.668   0.0000   0.0000   17.913   0.6327  ?   ?       ?      ? 
1 1 1    2   12    3 o   33.904   0.7235  1161.52   49.018  1181.30   70.998  1143.50   67.758   34.174   1.0388   33.635   1.0073 0.5398102 1.446935 
1 1 1    2   12    4 o   10.681   0.3493  114.340   7.4583  117.300   10.756  111.600   10.351   10.813   0.4974   10.548   0.4907 0.2655487 0.6986492 
1 1 1    2   12    5 o   19.893   0.4836  396.644   19.124  378.700   25.454  419.900   28.978   19.386   0.6565   20.400   0.7102 -1.014154 0.9671658 
1 1 1    2   12    6 o   12.222   0.2661  149.467   6.1163  151.600   10.679  148.426   7.4612   12.278   0.4349   12.166   0.3066 0.1117859 0.5321510 
1 1 1    2   12    7 o   7.2396   0.2790   53.323   3.8061   51.900   6.5473   54.050   4.6777   7.1529   0.4577   7.3263   0.3192 -0.1733875 0.5580156 
1 1 1    2   12    8 o   12.322   0.2276  110.241   5.2857  108.099   6.3652  115.000   9.4865   11.553   0.2755   13.091   0.3623 -1.537876 0.4551473 
1 1 1    2   12    9 o   2.2271   0.4407   4.9929   2.3715   7.8743   2.8563  -1.4000   4.2546   2.8203   0.5257   1.6339   0.7073 1.186420 0.8813042 
1 1 1    2   12   10 o   3.1753   0.4578   10.937   2.6605   9.5473   3.2079   14.000   4.7619   2.9103   0.5715   3.4403   0.7154 -0.5300021 0.9156591 
1 1 1    2   12   11 o   4.2699   0.2567   18.465   2.1814   19.414   2.9921   17.388   3.1870   4.3897   0.3408   4.1501   0.3840 0.2395878 0.5134058 
1 1 1    2   12   12 o   3.6511   0.2712   13.449   1.9496   16.695   2.8273   10.507   2.6919   4.0742   0.3470   3.2281   0.4169 0.8461266 0.5424363 
1 1 1    2   12   13 o   2.5057   0.4432   7.4877   2.1374   3.3000   4.4546   8.7401   2.4361   2.0695   0.7837   2.9418   0.4141 -0.8723047 0.8863912 
1 1 1    2   12   14 o   3.2227   0.3597   11.331   2.1345   9.2126   3.4239   12.677   2.7300   2.9185   0.6064   3.5268   0.3870 -0.6082621 0.7193784 
1 1 1    2   12   15 o   6.2024   0.1957   38.507   2.3965   42.767   3.7686   35.615   3.1053   6.4807   0.2908   5.9240   0.2621 0.5567083 0.3914502 
1 1 1    2   12   16 o   4.3081   0.3221   18.536   2.7420   15.646   3.5776   22.650   4.2687   3.9104   0.4575   4.7058   0.4536 -0.7954698 0.6441898 
1 1 1    2   12   17 o   1.7597   0.4615   2.5634   2.1616   2.4437   3.0656   2.6818   3.0484   1.7424   0.6522   1.7769   0.6532 -0.3453135E-01 0.9230773 
1 1 1    2   12   18 o   2.1947   0.4376   5.2215   2.0052   5.7466   2.6181   4.4766   3.1186   2.3117   0.5699   2.0776   0.6643 0.2341342 0.8752257 
1 1 1    2   12   19 o   9.2053   0.1738   85.423   3.2000   84.210   4.5415   86.619   4.5097   9.1397   0.2484   9.2710   0.2432 -0.1313658 0.3476769 
1 1 1    2   12   20 o   4.2730   0.4736   15.629   3.5157   29.300   7.4434   11.703   3.9886   5.2525   0.7086   3.2935   0.6285 1.958963 0.9471094 
1 1 1    2   12   21 o   2.4568   0.4436   6.3571   2.3032   3.4908   3.1441   9.6767   3.3836   1.9080   0.6678   3.0055   0.5839 -1.097475 0.8871278 
1 1 1    2   12   22 o   2.1301   0.5300   4.4763   2.8147   5.2317   4.0313   3.7578   3.9317   2.2413   0.7572   2.0189   0.7418 0.2223883 1.060060 
1 1 1    2   12   23 o   2.4433   0.6699   6.2229   4.2453   6.6339   4.7841   4.7000   9.2079   2.4098   0.8248   2.4768   1.0558 -0.6705618E-01 1.339824 
1 1 1    2   12   24 o   1.8374   0.7306   3.1238   4.0185   0.0000   0.0000   3.1238   4.0185  ?   ?    1.8374   0.7306      ?      ? 
1 1 1    2   12   25 o   2.4046   0.5468   7.0820   2.9991   6.3601   4.3130   7.7579   4.1732   2.2973   0.7832   2.5120   0.7632 -0.2147005 1.093586 
1 1 1    2   12   26 o   2.2284   0.6562   4.5418   3.8853   3.1060   4.2955   11.000   9.1101   1.8225   0.7443   2.6342   1.0808 -0.8116616 1.312334 
1 1 1    2   13    1 o   11.074   0.4990  123.200   11.051  123.200   11.051   0.0000   0.0000   11.074   0.4990  ?   ?       ?      ? 
1 1 1    2   13    2 o   17.083   0.6326  294.200   21.615  294.200   21.615   0.0000   0.0000   17.083   0.6326  ?   ?       ?      ? 
1 1 1    2   13    3 o   22.734   0.3449  520.046   15.683  519.300   22.117  520.800   22.241   22.718   0.4868   22.750   0.4888 -0.3219795E-01 0.6898384 
1 1 1    2   13    4 o   3.3450   0.3964   11.722   2.5395   13.700   3.4911   9.5000   3.7008   3.6858   0.4736   3.0043   0.6357 0.6814191 0.7927563 
1 1 1    2   13    5 o   8.5375   0.3030   73.359   5.1552   82.000   7.6585   66.200   6.9711   8.9947   0.4257   8.0804   0.4314 0.9143257 0.6060634 
1 1 1    2   13    6 o   10.237   0.2845  115.504   5.3878  123.600   9.7070  111.900   6.4771   10.280   0.4721   10.194   0.3177 0.8575726E-01 0.5690715 
1 1 1    2   13    7 o   11.934   0.2721  138.161   5.9965  139.600   10.870  137.532   7.1894   12.041   0.4514   11.827   0.3039 0.2136059 0.5441660 
1 1 1    2   13    8 o   9.9988   0.2862   96.787   5.4197   93.200   9.2593   98.656   6.6845   9.9262   0.4664   10.071   0.3319 -0.1452484 0.5724192 
1 1 1    2   13    9 o   7.9985   0.2359   65.001   3.7694   61.359   5.3166   68.683   5.3450   7.7699   0.3421   8.2270   0.3248 -0.4571786 0.4717785 
1 1 1    2   13   10 o   3.8679   0.3244   15.141   2.4905   15.100   3.3220   15.193   3.7634   3.8648   0.4298   3.8709   0.4861 -0.6075621E-02 0.6488509 
1 1 1    2   13   11 f   8.4817   0.2941   73.709   4.7261   76.451   5.8792   68.700   7.9457   8.7201   0.3371   8.2432   0.4820 0.4768944 0.5881512 
1 1 1    2   13   12 o   4.4132   0.3071   19.663   2.7086   18.736   3.7578   20.665   3.9076   4.3049   0.4365   4.5215   0.4321 -0.2166204 0.6141782 
1 1 1    2   13   13 o   8.2839   0.1925   69.292   3.1855   66.927   4.5485   71.568   4.4628   8.1432   0.2793   8.4247   0.2649 -0.2815104 0.3849046 
1 1 1    2   13   14 o   3.5080   0.4735   13.453   2.9609   13.109   3.5117   14.300   5.5072   3.5274   0.4978   3.4886   0.8056 0.3880405E-01 0.9469683 
1 1 1    2   13   15 o   4.6657   0.2651   22.136   2.4701   21.988   3.3952   22.304   3.6003   4.6511   0.3650   4.6803   0.3846 -0.2915525E-01 0.5302429 
1 1 1    2   13   16 o   6.2694   0.2727   40.992   3.2883   34.759   5.1838   45.189   4.2536   5.8458   0.4434   6.6929   0.3178 -0.8470688 0.5454916 
1 1 1    2   13   17 o   2.8515   0.4857   8.3189   3.0669   14.285   4.5046   3.1634   4.1873   3.7110   0.6069   1.9920   0.7585 1.718969 0.9714646 
1 1 1    2   13   18 f   3.8992   0.3200   15.711   2.4739   14.573   3.6610   16.668   3.3562   3.7605   0.4868   4.0380   0.4156 -0.2774751 0.6400368 
1 1 1    2   13   19 o   3.6068   0.4362   13.797   3.0733   12.589   4.2682   15.098   4.4289   3.4090   0.6497   3.8047   0.5820 -0.3957002 0.8723180 
1 1 1    2   13   20 o   2.5444   0.6549   6.3730   3.6574   6.9416   3.9624   3.1000   9.5062   2.5243   0.7382   2.5646   1.0821 -0.4029417E-01 1.309879 
1 1 1    2   13   21 o   3.3879   0.7191   11.682   5.1026   8.0658   6.1965   19.300   8.9938   2.7449   0.9387   4.0309   1.0896 -1.286025 1.438211 
1 1 1    2   13   22 o   2.0437   0.5865   2.5414   3.6678   1.2143   4.6634   4.6938   5.9390   1.7967   0.7580   2.2907   0.8951 -0.4939960 1.172909 
1 1 1    2   13   23 f   3.3003   0.4980   12.426   3.2697   8.3942   4.2978   17.966   5.0378   2.6102   0.7703   3.9905   0.6312 -1.380334 0.9959308 
1 1 1    2   13   24 o   3.1235   0.4856   11.538   2.9335   11.593   3.9127   11.467   4.4332   3.1630   0.6405   3.0839   0.7301 0.7913852E-01 0.9711869 
1 1 1    2   13   25 o   1.8724   0.5508   2.8584   3.4893   0.2559   5.7255   4.3961   4.4010   1.7440   0.7843   2.0008   0.7736 -0.2567722 1.101637 
1 1 1    2   14    1 o   11.382   0.4294  132.100   9.7756  132.100   9.7756   0.0000   0.0000   11.382   0.4294  ?   ?       ?      ? 
1 1 1    2   14    2 o   9.0366   0.4517   84.200   8.1636   84.200   8.1636   0.0000   0.0000   9.0366   0.4517  ?   ?       ?      ? 
1 1 1    2   14    3 o   13.175   0.4772  203.000   12.575  203.000   12.575   0.0000   0.0000   13.175   0.4772  ?   ?       ?      ? 
1 1 1    2   14    4 o   10.475   0.2922  102.482   6.1186   98.600   8.5792  106.500   8.7289   10.280   0.4173   10.669   0.4091 -0.3889999 0.5843313 
1 1 1    2   14    5 o   11.627   0.3011  128.693   6.9056  144.900   10.922  117.900   8.9132   12.244   0.4460   11.011   0.4047 1.233068 0.6022892 
1 1 1    2   14    6 o   9.5252   0.2778   87.060   5.0069   89.500   8.6976   85.850   6.1233   9.6755   0.4495   9.3750   0.3266 0.3005114 0.5555817 
1 1 1    2   14    7 o   12.969   0.3069  174.878   7.4797  178.500   13.045  173.104   9.1295   12.973   0.5028   12.966   0.3521 0.7297516E-02 0.6137811 
1 1 1    2   14    8 o   13.038   0.3159  169.923   7.5780  179.500   13.902  165.873   9.0391   13.258   0.5243   12.818   0.3526 0.4400673 0.6318136 
1 1 1    2   14    9 o   13.480   0.2542  182.912   6.8514  182.457   9.5731  183.389   9.8098   13.464   0.3555   13.496   0.3634 -0.3237820E-01 0.5084069 
1 1 1    2   14   10 f   4.1255   0.4159   18.071   3.0620   19.023   3.7291   16.100   5.3645   4.3425   0.4294   3.9086   0.7125 0.4338980 0.8318734 
1 1 1    2   14   11 o   3.6397   0.3561   13.528   2.5780   12.407   3.7342   14.548   3.5635   3.4913   0.5348   3.7881   0.4704 -0.2968547 0.7121965 
1 1 1    2   14   12 o   6.1415   0.3203   36.687   3.7772   31.986   4.6251   46.100   6.5450   5.5949   0.4133   6.6881   0.4893 -1.093238 0.6405138 
1 1 1    2   14   13 o   4.3125   0.2700   19.267   2.3170   17.982   3.3703   20.418   3.1906   4.1675   0.4043   4.4574   0.3579 -0.2898583 0.5399868 
1 1 1    2   14   14 o   2.2446   0.4659   5.3740   2.2878   3.7654   3.2183   7.0172   3.2527   1.9548   0.6762   2.5343   0.6412 -0.5795395 0.9318582 
1 1 1    2   14   15 o   5.2338   0.2510   27.746   2.6211   25.649   3.7175   29.819   3.6962   5.0344   0.3692   5.4331   0.3402 -0.3986759 0.5020149 
1 1 1    2   14   16 o   3.6298   0.3954   13.998   2.7417   15.963   3.7299   11.688   4.0438   3.9537   0.4717   3.3058   0.6347 0.6479173 0.7907711 
1 1 1    2   14   17 o   2.6012   0.6461   6.9988   4.1923   5.7000   6.2779   8.0441   5.6323   2.4812   0.9325   2.7212   0.8945 -0.2399831 1.292127 
1 1 1    2   14   18 o   1.7977   0.5448   0.5844   3.4281  -2.5000   6.1895   1.9492   4.1173   1.7756   0.8054   1.8199   0.7340 -0.4424989E-01 1.089668 
1 1 1    2   14   19 o   2.5589   0.4874   7.1224   2.5885   8.8266   3.7036   5.4950   3.6191   2.8437   0.6634   2.2741   0.7143 0.5695820 0.9747970 
1 1 1    2   14   20 o   3.6422   0.4434   15.226   2.9442   19.000   3.8350   9.8088   4.5947   4.3090   0.4450   2.9754   0.7672 1.333532 0.8868915 
1 1 1    2   14   21 o   2.7032   0.8054   8.2388   4.6806   0.0000   0.0000   8.2388   4.6806  ?   ?    2.7032   0.8054      ?      ? 
1 1 1    2   14   22 o   2.3403   0.5712   6.4889   3.4451   8.3886   4.0862   1.8192   6.4066   2.6650   0.7402   2.0156   0.8703 0.6493607 1.142497 
1 1 1    2   14   23 o   2.1376   0.6751   1.6865   6.1945   6.0000   7.8568  -5.4000   10.070   2.3508   0.9874   1.9243   0.9210 0.4264649 1.350241 
1 1 1    2   14   24 o   2.6315   0.6956   7.6216   3.7919   12.500   10.389   6.8719   4.0729   2.8893   1.1658   2.3736   0.7591 0.5156896 1.391149 
1 1 1    2   14   25 o   2.2318   0.5822   5.4766   3.9174  -0.1561   5.6244   10.784   5.4593   1.6834   0.7651   2.7802   0.8778 -1.096753 1.164472 
1 1 1    2   15    1 o   9.6193   0.4107   89.900   7.9011   89.900   7.9011   0.0000   0.0000   9.6193   0.4107  ?   ?       ?      ? 
1 1 1    2   15    2 o   15.097   0.4392  219.400   13.260  219.400   13.260   0.0000   0.0000   15.097   0.4392  ?   ?       ?      ? 
1 1 1    2   15    3 o   12.604   0.4641  149.100   11.699  149.100   11.699   0.0000   0.0000   12.604   0.4641  ?   ?       ?      ? 
1 1 1    2   15    4 o   14.974   0.4600  303.300   13.758  293.500   19.610  312.800   19.307   14.611   0.6711   15.337   0.6294 -0.7263393 0.9200618 
1 1 1    2   15    5 o   11.777   0.3514  143.229   8.2661  149.300   12.090  137.900   11.327   12.006   0.5035   11.549   0.4904 0.4571934 0.7028725 
1 1 1    2   15    6 o   2.0383   0.7360   3.7000   3.8460   0.0000   0.0000   3.7000   3.8460  ?   ?    2.0383   0.7360      ?      ? 
1 1 1    2   15    7 o   6.5857   0.3577   43.356   4.6578   35.200   6.2291   53.700   7.0149   5.8887   0.5289   7.2827   0.4816 -1.393915 0.7153225 
1 1 1    2   15    8 o   2.2439   0.4473   4.8220   2.1769   7.9000   3.3859   2.6530   2.8423   2.7317   0.6322   1.7560   0.6329 0.9756905 0.8946247 
1 1 1    2   15    9 o   8.8763   0.2879   78.744   4.7599   81.400   8.5025   77.532   5.7444   8.9711   0.4739   8.7814   0.3271 0.1897411 0.5757961 
1 1 1    2   15   10 o   6.3426   0.2452   40.606   3.1053   37.409   4.3426   43.952   4.4423   6.0854   0.3568   6.5998   0.3365 -0.5144124 0.4904814 
1 1 1    2   15   11 o   14.164   0.2141  203.377   6.0641  198.672   8.5026  208.247   8.6511   13.996   0.3037   14.331   0.3018 -0.3345480 0.4282097 
1 1 1    2   15   12 o   4.8968   0.3763   26.249   3.4974   28.712   4.4565   22.300   5.6429   5.2572   0.4238   4.5364   0.6220 0.7208147 0.7526421 
1 1 1    2   15   13 o   8.5216   0.2151   73.452   3.5250   73.464   4.4171   73.431   5.8495   8.5359   0.2587   8.5074   0.3438 0.2854347E-01 0.4302751 
1 1 1    2   15   14 o   5.3109   0.2472   28.447   2.6131   24.858   3.6083   32.406   3.7894   4.9569   0.3640   5.6648   0.3345 -0.7078314 0.4943036 
1 1 1    2   15   15 o   6.9439   0.2327   48.761   3.2275   47.284   4.6410   50.144   4.4915   6.8397   0.3393   7.0480   0.3186 -0.2082357 0.4654398 
1 1 1    2   15   16 o   2.4747   0.5254   6.6163   2.7915   6.9698   4.2276   6.3431   3.7171   2.5307   0.7680   2.4187   0.7171 0.1120203 1.050750 
1 1 1    2   15   17 f   2.6626   0.4479   7.5857   2.5274   11.285   3.6158   4.0522   3.5341   3.2953   0.5486   2.0298   0.7082 1.265508 0.8958343 
1 1 1    2   15   18 o   2.6527   0.4965   7.7488   2.6721   8.0871   3.6056   7.3365   3.9798   2.7192   0.6678   2.5863   0.7348 0.1328547 0.9929836 
1 1 1    2   15   19 o   4.4236   0.4987   23.174   3.8557   28.407   4.8814   14.493   6.2870   5.2646   0.4636   3.5825   0.8831 1.682106 0.9973853 
1 1 1    2   15   20 o   3.0190   0.5163   10.005   3.0585   11.255   4.7035   9.0886   4.0260   3.1746   0.7523   2.8634   0.7072 0.3112645 1.032515 
1 1 1    2   15   21 o   3.8672   0.6863   19.864   5.2725   22.180   6.1980   13.800   10.030   4.4870   0.6907   3.2474   1.1861 1.239606 1.372576 
1 1 1    2   15   22 o   3.2170   0.6535   11.273   3.7814   8.9066   4.2387   20.500   8.3689   2.6783   0.7575   3.7556   1.0651 -1.077291 1.306970 
1 1 1    2   15   23 o   2.7605   0.5764   10.907   3.7309   13.138   4.1769   2.1000   8.2978   3.3719   0.6428   2.1491   0.9569 1.222818 1.152755 
1 1 1    2   15   24 o   2.0993   0.6083   4.5125   4.1546   2.3057   5.8710   6.7258   5.8798   1.8985   0.8264   2.3001   0.8929 -0.4016234 1.216609 
1 1 1    2   16    1 o   14.414   0.5134  212.800   14.800  212.800   14.800   0.0000   0.0000   14.414   0.5134  ?   ?       ?      ? 
1 1 1    2   16    2 o   9.6120   0.4734   94.000   9.1001   94.000   9.1001   0.0000   0.0000   9.6120   0.4734  ?   ?       ?      ? 
1 1 1    2   16    3 o   5.1408   0.5239   26.900   5.3862   26.900   5.3862   0.0000   0.0000   5.1408   0.5239  ?   ?       ?      ? 
1 1 1    2   16    4 o   10.222   0.4721  105.800   9.6507  105.800   9.6507   0.0000   0.0000   10.222   0.4721  ?   ?       ?      ? 
1 1 1    2   16    5 o   9.4462   0.3123   90.150   5.8949   86.100   8.3366   94.200   8.3366   9.2318   0.4515   9.6605   0.4315 -0.4287453 0.6245311 
1 1 1    2   16    6 o   8.1816   0.2859   65.338   4.3501   73.200   7.9359   61.960   5.2011   8.5120   0.4662   7.8511   0.3312 0.6608896 0.5718588 
1 1 1    2   16    7 o   10.373   0.2747  109.099   5.4022  106.200   9.1787  110.635   6.6821   10.254   0.4476   10.492   0.3185 -0.2377644 0.5493041 
1 1 1    2   16    8 o   3.4824   0.4122   11.242   2.6378   16.600   4.9359   9.0993   3.1209   4.0235   0.6134   2.9413   0.5508 1.082119 0.8243613 
1 1 1    2   16    9 o   17.228   0.2416  301.740   7.7948  297.800   13.611  303.663   9.5085   17.103   0.3979   17.352   0.2740 -0.2485352 0.4831144 
1 1 1    2   16   10 f   4.8843   0.2869   24.639   2.7985   23.147   3.9571   26.132   3.9583   4.7315   0.4182   5.0371   0.3929 -0.3055539 0.5737985 
1 1 1    2   16   11 o   1.7396   0.4667   2.2650   2.3357   0.4500   3.2672   4.1624   3.3406   1.4782   0.6295   2.0011   0.6891 -0.5228611 0.9333166 
1 1 1    2   16   12 o   6.3729   0.2802   41.183   3.5646   44.816   5.2048   37.973   4.8919   6.6379   0.3921   6.1079   0.4005 0.5299735 0.5604197 
1 1 1    2   16   13 o   2.8865   0.6681   8.9798   3.7810   8.9798   3.7810   0.0000   0.0000   2.8865   0.6681  ?   ?       ?      ? 
1 1 1    2   16   14 o   10.877   0.1725  118.657   3.7455  123.621   5.5179  114.416   5.1005   11.086   0.2489   10.668   0.2391 0.4183197 0.3450892 
1 1 1    2   16   15 o   5.5491   0.2736   31.452   3.0135   36.150   4.2920   26.885   4.2320   5.9658   0.3597   5.1323   0.4123 0.8334866 0.5471578 
1 1 1    2   16   16 o   3.4420   0.4277   12.682   2.8148   16.903   4.0889   8.8808   3.8806   4.0443   0.5055   2.8397   0.6901 1.204627 0.8553998 
1 1 1    2   16   17 o   6.8650   0.2534   48.289   3.4441   44.036   5.0973   51.862   4.6718   6.5753   0.3876   7.1547   0.3265 -0.5793509 0.5067903 
1 1 1    2   16   18 o   6.2881   0.2764   40.220   3.4734   40.713   5.0348   39.772   4.7981   6.3228   0.3981   6.2534   0.3836 0.6944466E-01 0.5528975 
1 1 1    2   16   19 o   2.4443   0.6397   5.2891   4.2594   8.2556   6.1957   2.6306   5.8653   2.7622   0.9387   2.1265   0.8693 0.6356328 1.279381 
1 1 1    2   16   20 o   2.2103   0.5707   4.8864   3.3214   3.6265   4.7850   6.0578   4.6140   2.0623   0.8041   2.3582   0.8100 -0.2959538 1.141317 
1 1 1    2   16   21 f   2.0199   0.5710   3.7421   3.6747   5.8806   4.3853  -1.2996   6.7334   2.2372   0.7883   1.8027   0.8261 0.4344262 1.141901 
1 1 1    2   16   22 o   2.2210   0.6637   3.0181   5.0055   9.2000   8.2661  -0.5610   6.2898   2.6499   1.0496   1.7921   0.8125 0.8577535 1.327335 
1 1 1    2   16   23 o   2.3681   0.6223   6.3184   4.5071  -0.4216   6.8578   11.444   5.9801   1.8389   0.8393   2.8974   0.9192 -1.058459 1.244698 
1 1 1    2   17    1 o   9.1965   0.4246   85.300   7.8092   85.300   7.8092   0.0000   0.0000   9.1965   0.4246  ?   ?       ?      ? 
1 1 1    2   17    2 o   13.995   0.4561  197.800   12.766  197.800   12.766   0.0000   0.0000   13.995   0.4561  ?   ?       ?      ? 
1 1 1    2   17    3 o   15.293   0.4460  236.100   13.640  236.100   13.640   0.0000   0.0000   15.293   0.4460  ?   ?       ?      ? 
1 1 1    2   17    4 o   14.101   0.4863  201.200   13.714  201.200   13.714   0.0000   0.0000   14.101   0.4863  ?   ?       ?      ? 
1 1 1    2   17    5 o   12.494   0.4540  158.000   11.344  158.000   11.344   0.0000   0.0000   12.494   0.4540  ?   ?       ?      ? 
1 1 1    2   17    6 f   9.0903   0.2819   82.897   4.8221   86.000   8.4521   81.400   5.8715   9.1966   0.4595   8.9841   0.3268 0.2125301 0.5638630 
1 1 1    2   17    7 o   6.9220   0.3040   49.237   3.9634   48.100   6.8226   49.817   4.8693   6.8357   0.4990   7.0083   0.3474 -0.1726871 0.6080501 
1 1 1    2   17    8 o   8.5611   0.2865   77.644   4.5898   68.600   7.7612   82.507   5.6917   8.1188   0.4780   9.0035   0.3161 -0.8847284 0.5730375 
1 1 1    2   17    9 o   10.965   0.2367  124.757   4.8783  118.100   8.3528  128.203   6.0098   10.693   0.3906   11.237   0.2674 -0.5432777 0.4733466 
1 1 1    2   17   10 o   6.8633   0.3015   47.752   4.0532   51.000   6.5070   45.694   5.1811   7.0368   0.4624   6.6898   0.3872 0.3470464 0.6030938 
1 1 1    2   17   11 o   5.1966   0.3074   27.406   3.1806   26.609   4.2777   28.391   4.7564   5.1159   0.4181   5.2774   0.4506 -0.1614995 0.6147121 
1 1 1    2   17   12 o   5.3365   0.3917   30.091   3.9509   32.283   4.9630   26.300   6.5281   5.6349   0.4404   5.0381   0.6479 0.5968103 0.7833741 
1 1 1    2   17   13 f   9.6667   0.2279   94.267   4.4021   98.735   6.3830   90.215   6.0793   9.8846   0.3229   9.4488   0.3217 0.4357624 0.4557793 
1 1 1    2   17   14 o   5.6104   0.3202   32.363   3.5765   28.919   5.0572   35.809   5.0588   5.3035   0.4768   5.9174   0.4275 -0.6139412 0.6403411 
1 1 1    2   17   15 f   5.9334   0.2739   36.731   3.1555   27.344   4.5345   45.545   4.3941   5.1647   0.4390   6.7020   0.3278 -1.537226 0.5478788 
1 1 1    2   17   16 o   1.7977   0.4862   0.6826   2.9534  -5.2123   4.3836   5.5828   3.9967   1.2908   0.6150   2.3047   0.7533 -1.013896 0.9724398 
1 1 1    2   17   17 o   2.6606   0.5692   7.7203   3.2570   7.7260   5.0746   7.7164   4.2472   2.6686   0.8467   2.6527   0.7610 0.1583767E-01 1.138418 
1 1 1    2   17   18 o   3.2606   0.5549   12.007   3.8564   16.974   5.2923   6.3834   5.6311   4.0111   0.6597   2.5100   0.8924 1.501136 1.109735 
1 1 1    2   17   19 o   2.7303   0.6128   7.5855   3.9777   3.4663   5.2021   13.384   6.1721   2.0976   0.8321   3.3631   0.8999 -1.265453 1.225680 
1 1 1    2   17   20 o   2.8350   0.5471   9.9036   3.2857   7.2048   4.8072   12.270   4.5013   2.4459   0.8269   3.2241   0.7166 -0.7782810 1.094214 
1 1 1    2   17   21 o   2.5055   0.6379   7.8839   3.9517   7.5135   4.8676   8.6000   6.7679   2.4468   0.8320   2.5641   0.9672 -0.1173477 1.275873 
1 1 1    2   17   22 o   2.8541   0.6264   10.956   3.9017   9.1000   7.2939   11.700   4.6179   2.6206   1.0004   3.0876   0.7543 -0.4670327 1.252853 
1 1 1    2   17   23 o   2.5956   0.7411   10.300   5.9307   10.300   7.9773   10.300   8.8678   2.6029   1.0311   2.5884   1.0647 0.1450562E-01 1.482145 
1 1 1    2   18    2 o   15.672   0.3897  248.800   12.215  248.800   12.215   0.0000   0.0000   15.672   0.3897  ?   ?       ?      ? 
1 1 1    2   18    3 o   2.8679   0.7667   9.0000   4.4820   9.0000   4.4820   0.0000   0.0000   2.8679   0.7667  ?   ?       ?      ? 
1 1 1    2   18    4 o   20.289   0.3908  419.600   15.858  419.600   15.858   0.0000   0.0000   20.289   0.3908  ?   ?       ?      ? 
1 1 1    2   18    5 o   18.605   0.3854  354.700   14.339  354.700   14.339   0.0000   0.0000   18.605   0.3854  ?   ?       ?      ? 
1 1 1    2   18    6 o   12.595   0.2507  162.689   5.9192  163.000   10.346  162.538   7.2172   12.548   0.4123   12.643   0.2854 -0.9482861E-01 0.5014266 
1 1 1    2   18    7 o   11.978   0.2316  145.430   5.0818  149.700   9.3250  143.627   6.0610   12.050   0.3869   11.905   0.2546 0.1452513 0.4631473 
1 1 1    2   18    8 o   7.7330   0.2836   62.557   4.1601   56.500   6.8991   66.018   5.2147   7.4014   0.4661   8.0645   0.3233 -0.6630297 0.5672262 
1 1 1    2   18    9 o   8.5958   0.2928   77.963   4.6312   67.600   8.0491   83.091   5.6623   8.1210   0.4956   9.0705   0.3121 -0.9495163 0.5856742 
1 1 1    2   18   10 o   2.3055   0.5617   5.1632   3.2922   2.1000   5.2096   7.2000   4.2480   2.0197   0.8217   2.5914   0.7662 -0.5716763 1.123478 
1 1 1    2   18   11 o   7.4242   0.3399   57.433   4.5961   53.300   8.2894   59.268   5.5227   7.1943   0.5761   7.6540   0.3608 -0.4596958 0.6797466 
1 1 1    2   18   12 o   7.9530   0.2950   63.084   4.4912   59.910   5.5351   69.200   7.6840   7.6855   0.3601   8.2204   0.4674 -0.5348964 0.5900087 
1 1 1    2   18   13 o   6.2477   0.2944   39.700   3.6661   42.377   5.4613   37.504   4.9462   6.4358   0.4243   6.0595   0.4081 0.3762045 0.5887267 
1 1 1    2   18   14 o   4.7606   0.4925   23.326   4.3902   26.300   7.8810   21.989   5.2863   4.9292   0.7994   4.5921   0.5756 0.3370776 0.9850855 
1 1 1    2   18   15 o   2.8972   0.5252   8.2500   3.0215   5.4667   3.7124   13.712   5.2006   2.2726   0.7245   3.5218   0.7606 -1.249135 1.050463 
1 1 1    2   18   16 o   1.9059   0.5773   0.5415   3.7909   1.1000   6.3017   0.2247   4.7457   2.0599   0.8757   1.7518   0.7527 0.3080564 1.154671 
1 1 1    2   18   17 o   5.4512   0.3476   29.668   3.7284   24.140   4.8242   37.867   5.8753   4.8379   0.4986   6.0644   0.4844 -1.226540 0.6951514 
1 1 1    2   18   18 o   2.3481   0.5770   5.2883   3.2886   8.4052   5.3706   3.4184   4.1597   2.7146   0.8721   1.9815   0.7557 0.7330629 1.153953 
1 1 1    2   18   19 o   2.3778   0.6852   3.7839   4.1269   2.0032   4.5675   11.700   9.6303   1.8128   0.7565   2.9429   1.1426 -1.130061 1.370343 
1 1 1    2   18   20 f   2.2527   0.7023   3.8606   6.2348   5.9000   7.9491   0.6000   10.051   2.3454   0.9896   2.1599   0.9969 0.1854990 1.404650 
1 1 1    2   18   21 o   1.6505   0.5212  -0.1727   3.5019  -0.2398   4.8074  -0.0969   5.1115   1.6240   0.7253   1.6770   0.7485 -0.5299139E-01 1.042303 
1 1 1    2   18   22 o   2.1731   0.5747   5.8255   3.3650   6.1814   4.7857   5.4774   4.7324   2.2169   0.8179   2.1293   0.8075 0.8760858E-01 1.149303 
1 1 1    2   19    2 o   13.298   0.3991  182.900   10.613  182.900   10.613   0.0000   0.0000   13.298   0.3991  ?   ?       ?      ? 
1 1 1    2   19    3 o   12.006   0.3477  147.900   8.3480  147.900   8.3480   0.0000   0.0000   12.006   0.3477  ?   ?       ?      ? 
1 1 1    2   19    4 o   6.2492   0.4642   40.700   5.8012   40.700   5.8012   0.0000   0.0000   6.2492   0.4642  ?   ?       ?      ? 
1 1 1    2   19    5 o   24.251   0.1439  590.000   6.9774  590.000   6.9774   0.0000   0.0000   24.251   0.1439  ?   ?       ?      ? 
1 1 1    2   19    6 o   9.5779   0.2935   93.416   5.6172   97.700   8.1281   89.500   7.7716   9.7877   0.4152   9.3681   0.4148 0.4195518 0.5869079 
1 1 1    2   19    7 o   16.680   0.1760  281.495   5.2056  276.300   9.9802  283.436   6.1013   16.551   0.3015   16.809   0.1815 -0.2586250 0.3519145 
1 1 1    2   19    8 o   17.486   0.1634  306.485   5.7136   0.0000   0.0000  306.485   5.7136  ?   ?    17.486   0.1634      ?      ? 
1 1 1    2   19    9 o   3.4656   0.4883   13.177   3.1260   11.400   5.3587   14.094   3.8487   3.2206   0.8275   3.7105   0.5186 -0.4898303 0.9765918 
1 1 1    2   19   10 o   14.066   0.2084  200.086   5.5955  198.100   9.4142  201.171   6.9579   13.993   0.3364   14.139   0.2461 -0.1463099 0.4167775 
1 1 1    2   19   11 o   4.5192   0.5161   24.404   3.7711   17.400   7.2277   27.024   4.4205   3.8977   0.9384   5.1407   0.4300 -1.243073 1.032233 
1 1 1    2   19   12 f   8.3667   0.2499   70.920   4.1753   67.015   5.7092   75.409   6.1218   8.1207   0.3515   8.6127   0.3554 -0.4920902 0.4998758 
1 1 1    2   19   13 o   2.4065   0.5752   5.4042   3.3118   8.8896   5.3204   3.1995   4.2315   2.8254   0.8625   1.9875   0.7612 0.8378280 1.150365 
1 1 1    2   19   14 o   6.6695   0.3360   45.858   4.4551   40.156   6.2987   51.567   6.3022   6.2419   0.5045   7.0972   0.4440 -0.8553200 0.6720852 
1 1 1    2   19   15 f   7.4787   0.3027   57.210   4.5194   59.744   6.3155   54.550   6.4700   7.6542   0.4126   7.3032   0.4430 0.3510566 0.6053184 
1 1 1    2   19   16 o   4.5164   0.3572   20.919   3.2084   24.242   4.7419   18.113   4.3572   4.8494   0.4889   4.1834   0.5208 0.6660452 0.7143106 
1 1 1    2   19   17 o   4.1913   0.4599   18.273   3.7680   21.832   6.1727   16.160   4.7572   4.4889   0.6876   3.8936   0.6109 0.5952184 0.9197388 
1 1 1    2   19   18 o   2.9876   0.5994   10.561   3.6849   13.942   5.9983   8.5113   4.6700   3.3285   0.8856   2.6466   0.8081 0.6818397 1.198864 
1 1 1    2   19   19 o   1.6507   0.5508  -3.6436   4.7046  -6.4000   7.6757  -1.9850   5.9541   1.6515   0.7940   1.6498   0.7635 0.1687884E-02 1.101544 
1 1 1    2   19   20 o   2.5764   0.7175   8.4499   5.5819   4.1000   9.9198   10.465   6.7524   2.3639   1.0497   2.7888   0.9786 -0.4248722 1.435095 
1 1 1    2   19   21 o   2.7051   0.6949   9.9238   4.3100   12.300   9.6774   9.3359   4.8137   2.7565   1.1205   2.6538   0.8222 0.1027601 1.389798 
1 1 1    2   20    2 o   5.2398   0.6037   28.500   6.3269   28.500   6.3269   0.0000   0.0000   5.2398   0.6037  ?   ?       ?      ? 
1 1 1    2   20    3 o   22.779   0.1179  519.600   5.3717  519.600   5.3717   0.0000   0.0000   22.779   0.1179  ?   ?       ?      ? 
1 1 1    2   20    4 o   13.839   0.3624  193.800   10.031  193.800   10.031   0.0000   0.0000   13.839   0.3624  ?   ?       ?      ? 
1 1 1    2   20    5 o   2.2149   0.7765   4.7000   4.2509   4.7000   4.2509   0.0000   0.0000   2.2149   0.7765  ?   ?       ?      ? 
1 1 1    2   20    6 f   18.589   0.1828  347.493   6.7926  349.500   9.7503  345.600   9.4683   18.640   0.2615   18.538   0.2554 0.1017494 0.3655415 
1 1 1    2   20    7 o   8.4362   0.3056   66.404   4.6521   86.700   9.2061   59.444   5.3910   9.2059   0.5000   7.6665   0.3516 1.539442 0.6112544 
1 1 1    2   20    8 o   8.8852   0.2812   81.259   4.6882   77.300   8.0739   83.273   5.7585   8.6933   0.4644   9.0771   0.3172 -0.3838472 0.5623667 
1 1 1    2   20    9 o   2.8561   0.6184   6.8922   4.1804   16.100   6.9618   1.7000   5.2278   3.7515   0.9320   1.9607   0.8130 1.790842 1.236792 
1 1 1    2   20   10 o   9.5848   0.2828   94.238   5.1469   92.300   8.7206   95.275   6.3758   9.4771   0.4601   9.6926   0.3289 -0.2155046 0.5655575 
1 1 1    2   20   11 o   2.7971   0.5957   7.5739   3.4957   12.800   6.1944   5.1317   4.2344   3.3456   0.9042   2.2485   0.7757 1.097047 1.191366 
1 1 1    2   20   12 o   6.9575   0.3566   49.852   4.7575   50.200   7.9462   49.658   5.9397   6.9460   0.5720   6.9690   0.4262 -0.2298832E-01 0.7132950 
1 1 1    2   20   13 o   3.0897   0.5604   10.824   3.5813   7.4000   5.2700   13.762   4.8817   2.6289   0.8653   3.5505   0.7122 -0.9215612 1.120707 
1 1 1    2   20   14 o   5.0789   0.5448   27.405   4.9760   26.614   5.9720   29.200   8.9992   5.0564   0.5905   5.1014   0.9157 -0.4503012E-01 1.089591 
1 1 1    2   20   15 o   5.1821   0.3937   27.989   4.0731   28.291   5.9523   27.724   5.5856   5.2024   0.5721   5.1618   0.5411 0.4062080E-01 0.7874028 
1 1 1    2   20   16 o   2.9492   0.6592   10.055   4.2366   9.1058   5.3206   11.700   7.0032   2.7939   0.8642   3.1044   0.9957 -0.3104510 1.318432 
1 1 1    2   20   17 o   2.9544   0.5246   11.375   3.8748   1.1071   6.3257   17.542   4.9021   1.9324   0.8490   3.9764   0.6164 -2.044068 1.049153 
1 1 1    2   20   18 o   2.4178   0.6555   6.2458   4.9090   12.243   6.9285   0.2000   6.9563   2.9434   0.9927   1.8922   0.8564 1.051207 1.311079 
1 1 1    2   20   19 o   2.4555   0.6111   5.8459   4.3137  -0.6995   5.8864   13.438   6.3398   1.7368   0.7868   3.1742   0.9353 -1.437404 1.222207 
1 1 1    2   20   20 o   2.1839   0.6486   4.6467   5.0926  -0.4000   7.9075   8.2234   6.6569   1.9082   0.8820   2.4596   0.9514 -0.5514394 1.297281 
1 1 1    2   21    2 o   3.3154   0.7184   11.900   4.6258   11.900   4.6258   0.0000   0.0000   3.3154   0.7184  ?   ?       ?      ? 
1 1 1    2   21    3 o   21.797   0.1159  475.700   5.0506  475.700   5.0506   0.0000   0.0000   21.797   0.1159  ?   ?       ?      ? 
1 1 1    2   21    4 o   7.1168   0.4774   51.800   6.7953   51.800   6.7953   0.0000   0.0000   7.1168   0.4774  ?   ?       ?      ? 
1 1 1    2   21    6 o   12.198   0.2753  150.977   6.6985  157.600   9.9076  145.400   9.0911   12.438   0.3983   11.957   0.3802 0.4813890 0.5505812 
1 1 1    2   21    7 o   11.653   0.2722  138.329   6.3329  138.700   9.2431  138.000   8.6943   11.661   0.3963   11.645   0.3733 0.1662827E-01 0.5444486 
1 1 1    2   21    8 o   11.797   0.2449  145.329   5.3249  130.600   9.3315  152.441   6.4844   11.302   0.4128   12.291   0.2638 -0.9883966 0.4898988 
1 1 1    2   21    9 o   13.324   0.2499  178.968   6.6586   0.0000   0.0000  178.968   6.6586  ?   ?    13.324   0.2499      ?      ? 
1 1 1    2   21   10 o   11.661   0.2545  137.089   5.5566  141.300   9.8147  135.103   6.7409   11.760   0.4173   11.562   0.2915 0.1978579 0.5090145 
1 1 1    2   21   11 o   11.345   0.2801  126.469   5.7278  142.000   11.027  120.730   6.7031   11.763   0.4687   10.927   0.3067 0.8366251 0.5601442 
1 1 1    2   21   12 o   11.240   0.3274  129.501   7.3540  135.800   10.441  123.300   10.360   11.517   0.4533   10.963   0.4725 0.5538607 0.6547541 
1 1 1    2   21   13 o   3.2247   0.5939   13.366   3.8282   4.6000   8.5562   15.560   4.2806   2.5774   1.0513   3.8720   0.5528 -1.294557 1.187791 
1 1 1    2   21   14 o   3.6687   0.4943   14.816   3.4911   16.022   5.0854   13.741   4.8012   3.8162   0.6918   3.5212   0.7063 0.2949762 0.9886614 
1 1 1    2   21   15 f   8.8144   0.2879   80.652   5.0595   85.597   7.0510   75.404   7.2643   9.1081   0.3871   8.5207   0.4263 0.5873966 0.5757884 
1 1 1    2   21   16 o   5.7249   0.3915   36.241   4.4328   32.721   6.5172   39.271   6.0470   5.4184   0.6014   6.0313   0.5013 -0.6129155 0.7829237 
1 1 1    2   21   17 o   2.7077   0.6436   9.1977   4.0897   12.844   6.5286   6.8429   5.2468   3.0563   0.9592   2.3591   0.8585 0.6971729 1.287287 
1 1 1    2   21   18 f   3.2101   0.5958   12.136   4.0578   6.8279   5.2005   20.398   6.4879   2.3712   0.8559   4.0491   0.8291 -1.677960 1.191621 
1 1 1    2   21   19 o   2.1083   0.6573   3.5085   5.2007   3.3087   6.3909   3.9000   8.9482   2.0151   0.8696   2.2016   0.9860 -0.1865203 1.314680 
1 1 1    2   22    3 o   19.780   0.1129  391.900   4.4667  391.900   4.4667   0.0000   0.0000   19.780   0.1129  ?   ?       ?      ? 
1 1 1    2   22    4 o   4.3651   0.7927   21.100   6.6656   21.100   6.6656   0.0000   0.0000   4.3651   0.7927  ?   ?       ?      ? 
1 1 1    2   22    6 o   11.917   0.2676  144.542   6.2895  145.300   9.7409  144.000   8.2366   11.926   0.4084   11.908   0.3458 0.1791763E-01 0.5351385 
1 1 1    2   22    7 o   18.553   0.1425  340.428   5.1085  367.100   8.5278  325.500   6.3799   19.100   0.2232   18.006   0.1772 1.093834 0.2849987 
1 1 1    2   22    8 o   8.7003   0.3258   77.671   5.6655   80.900   8.0489   74.500   7.9760   8.8832   0.4530   8.5175   0.4682 0.3657417 0.6515138 
1 1 1    2   22    9 o   5.1197   0.3821   26.084   3.7314   30.600   6.5104   23.874   4.5536   5.4167   0.6010   4.8227   0.4721 0.5940661 0.7642120 
1 1 1    2   22   10 o   4.1791   0.8103   19.300   6.5285   0.0000   0.0000   19.300   6.5285  ?   ?    4.1791   0.8103      ?      ? 
1 1 1    2   22   11 o   5.1849   0.5984   30.299   5.8433   25.300   8.9589   34.000   7.7087   4.6948   0.9855   5.6750   0.6792 -0.9801497 1.196890 
1 1 1    2   22   12 o   5.6273   0.4098   33.027   4.3358   33.600   7.5459   32.745   5.2976   5.6198   0.6714   5.6347   0.4701 -0.1498270E-01 0.8195879 
1 1 1    2   22   13 o   3.6978   0.6268   14.420   4.3295   22.000   7.9182   11.187   5.1710   4.2925   0.9477   3.1032   0.8206 1.189310 1.253592 
1 1 1    2   22   14 o   3.6141   0.8122   15.688   5.7279   0.0000   0.0000   15.688   5.7279  ?   ?    3.6141   0.8122      ?      ? 
1 1 1    2   22   15 o   4.6701   0.4861   25.232   4.3429   32.060   6.4424   19.544   5.8797   5.3369   0.6036   4.0034   0.7622 1.333476 0.9722230 
1 1 1    2   22   16 o   2.4506   0.6197   6.2250   4.7302   13.166   6.2193  -3.3000   7.2857   3.1444   0.9263   1.7568   0.8235 1.387557 1.239419 
1 1 1    2   22   17 o   2.1626   0.6355   4.1509   4.6406   6.5332   6.4004   1.5105   6.7382   2.3576   0.9269   1.9675   0.8698 0.3900728 1.271092 
1 1 1    2   22   18 o   2.5979   0.8996   9.3860   5.6973   9.3860   5.6973   0.0000   0.0000   2.5979   0.8996  ?   ?       ?      ? 
1 1 1    2   23    2 o   16.672   0.2292  279.800   7.6430  279.800   7.6430   0.0000   0.0000   16.672   0.2292  ?   ?       ?      ? 
1 1 1    2   23    4 o   6.8535   0.4604   48.200   6.3112   48.200   6.3112   0.0000   0.0000   6.8535   0.4604  ?   ?       ?      ? 
1 1 1    2   23    5 o   7.1448   0.5758   53.100   8.2284   53.100   8.2284   0.0000   0.0000   7.1448   0.5758  ?   ?       ?      ? 
1 1 1    2   23    6 f   11.981   0.2645  145.811   6.3290  148.200   9.2414  143.700   8.6856   12.069   0.3829   11.894   0.3651 0.1754398 0.5290554 
1 1 1    2   23    7 o   5.5654   0.4709   32.449   5.2318   34.600   7.6943   30.600   7.1351   5.7342   0.6709   5.3965   0.6611 0.3377371 0.9418915 
1 1 1    2   23    8 o   14.753   0.2444  221.302   7.1904  208.900   10.367  232.800   9.9816   14.344   0.3614   15.162   0.3292 -0.8177385 0.4887975 
1 1 1    2   23    9 o   5.5115   0.3874   30.530   4.0624   34.700   7.0863   28.488   4.9581   5.7573   0.6154   5.2657   0.4708 0.4916377 0.7748358 
1 1 1    2   23   10 o   9.0066   0.3027   84.913   5.1657   77.600   8.6157   89.017   6.4545   8.6574   0.4976   9.3557   0.3449 -0.6983461 0.6054644 
1 1 1    2   23   11 o   4.4737   0.5557   24.129   4.3149   18.200   7.6508   26.895   5.2252   3.8785   0.9846   5.0689   0.5154 -1.190459 1.111326 
1 1 1    2   23   12 o   2.6787   0.5952   9.0045   3.8638   3.3000   6.8726   11.641   4.6721   2.1998   0.9237   3.1576   0.7508 -0.9577987 1.190328 
1 1 1    2   23   13 o   2.2907   0.6581   4.7214   3.9809   8.7000   8.7357   3.6786   4.4723   2.6215   1.0650   1.9599   0.7734 0.6615404 1.316212 
1 1 1    2   23   14 f   2.6006   0.6924   7.9192   4.4372   13.000   8.6265   6.0914   5.1741   2.9409   1.0955   2.2602   0.8471 0.6807323 1.384776 
1 1 1    2   23   15 o   2.0060   0.6305   0.9945   4.5126  -0.2933   5.2768   4.5000   8.7059   1.6873   0.7563   2.3246   1.0091 -0.6372234 1.261028 
1 1 1    2   23   16 o   1.7984   0.5907  -2.0365   5.0019  -3.5746   6.4981   0.2000   7.8358   1.6304   0.7684   1.9665   0.8974 -0.3361394 1.181433 
1 1 1    2   23   17 o   1.8459   0.6264  -4.8141   6.7293  -1.2000   9.4703  -8.5000   9.5639   1.9685   0.9277   1.7232   0.8418 0.2453320 1.252708 
1 1 1    2   24    2 o   15.174   0.2903  232.500   8.8091  232.500   8.8091   0.0000   0.0000   15.174   0.2903  ?   ?       ?      ? 
1 1 1    2   24    3 o   17.911   0.2374  322.900   8.5030  322.900   8.5030   0.0000   0.0000   17.911   0.2374  ?   ?       ?      ? 
1 1 1    2   24    6 o   1.7078   0.7446  -0.3000   4.7849   0.0000   0.0000  -0.3000   4.7849  ?   ?    1.7078   0.7446      ?      ? 
1 1 1    2   24    7 o   11.154   0.2973  127.341   6.6146  128.900   9.7283  126.000   9.0205   11.209   0.4340   11.099   0.4064 0.1095066 0.5945055 
1 1 1    2   24    8 o   8.9101   0.3643   78.299   6.3170   61.700   7.9464  106.800   10.412   7.6947   0.5164   10.125   0.5142 -2.430626 0.7286952 
1 1 1    2   24    9 o   3.3445   0.6494   13.462   4.4794   13.000   6.4212   13.900   6.2518   3.2810   0.9338   3.4080   0.9028 -0.1269715 1.298888 
1 1 1    2   24   10 o   7.4916   0.3767   58.059   5.6435   0.0000   0.0000   58.059   5.6435  ?   ?    7.4916   0.3767      ?      ? 
1 1 1    2   24   11 f   3.0235   0.6254   9.3746   4.0583   20.600   7.4325   4.6062   4.8442   3.9507   0.9519   2.0964   0.8114 1.854235 1.250787 
1 1 1    2   24   12 o   2.6672   1.0581   9.9000   8.4108   9.9000   8.4108   0.0000   0.0000   2.6672   1.0581  ?   ?       ?      ? 
1 1 1    2   24   13 o   4.9375   0.6337   32.515   5.1182   26.600   10.025   34.600   5.9524   4.2392   1.1522   5.6359   0.5281 -1.396652 1.267472 
1 1 1    2   24   14 o   1.9620   0.8999  -0.6000   8.0130  -0.6000   8.0130   0.0000   0.0000   1.9620   0.8999  ?   ?       ?      ? 
1 1 1    2   24   15 o   3.3924   0.8236   18.203   6.4824   25.600   11.125   14.400   7.9765   3.7562   1.2580   3.0285   1.0635 0.7277353 1.647286 
1 1 1    2   25    2 o   14.418   0.3199  210.900   9.2232  210.900   9.2232   0.0000   0.0000   14.418   0.3199  ?   ?       ?      ? 
1 1 1    2   25    3 o   7.9533   0.5083   65.700   8.0856   65.700   8.0856   0.0000   0.0000   7.9533   0.5083  ?   ?       ?      ? 
1 1 1    2   25    4 o   24.525   0.1309  603.100   6.4227  603.100   6.4227   0.0000   0.0000   24.525   0.1309  ?   ?       ?      ? 
1 1 1    2   25    6 o   12.895   0.2784  170.779   7.0678  175.400   11.071  167.600   9.1825   13.008   0.4255   12.781   0.3592 0.2276592 0.5568886 
1 1 1    2   25    7 o   3.4616   0.6217   13.638   4.7456   24.500   7.3301   5.8000   6.2267   4.5481   0.8367   2.3751   0.9197 2.172930 1.243340 
1 1 1    2   25    8 o   3.0192   0.7540   12.380   5.7092   14.700   8.3031   10.300   7.8628   3.2357   1.0868   2.8027   1.0455 0.4330578 1.507993 
1 1 1    2   25    9 o   2.9902   0.7378   12.850   5.5048   10.400   7.7850   15.300   7.7850   2.7359   1.0361   3.2445   1.0508 -0.5085452 1.475690 
1 1 1    2   25   10 o   3.9648   0.6541   21.068   5.1160   18.400   7.4080   23.500   7.0738   3.6315   0.9919   4.2981   0.8530 -0.6666541 1.308246 
1 1 1    2   25   11 o   2.1091   0.8076   4.7781   4.7629   0.0000   0.0000   4.7781   4.7629  ?   ?    2.1091   0.8076      ?      ? 
1 1 1    2   25   12 o   3.1442   0.8614   12.740   5.5767   0.0000   0.0000   12.740   5.5767  ?   ?    3.1442   0.8614      ?      ? 
1 1 1    2   25   13 f   2.2417   0.6571   2.3413   4.0222   14.000   9.0628  -0.5183   4.4884   2.9518   1.1179   1.5317   0.6911 1.420034 1.314247 
1 1 1    2   25   14 o   2.4505   0.6739   8.1058   4.4923   9.7000   8.1738   7.4159   5.3772   2.5466   1.0317   2.3543   0.8672 0.1922636 1.347776 
1 1 1    2   26    3 o   1.7464   0.7912  -1.1000   5.9543  -1.1000   5.9543   0.0000   0.0000   1.7464   0.7912  ?   ?       ?      ? 
1 1 1    2   26    4 o   10.216   0.4305  110.100   8.7950  110.100   8.7950   0.0000   0.0000   10.216   0.4305  ?   ?       ?      ? 
1 1 1    2   26    5 o   10.560   0.4853  120.100   10.249  120.100   10.249   0.0000   0.0000   10.560   0.4853  ?   ?       ?      ? 
1 1 1    2   26    6 o   11.967   0.4004  151.200   9.5825   0.0000   0.0000  151.200   9.5825  ?   ?    11.967   0.4004      ?      ? 
1 1 1    2   26    7 o   4.1913   0.6456   22.995   5.1677   23.600   8.2230   22.600   6.6435   4.1240   1.0059   4.2587   0.8096 -0.1346431 1.291259 
1 1 1    2   26    8 o   15.350   0.2623  246.150   8.0534  248.500   11.389  243.800   11.389   15.426   0.3692   15.273   0.3729 0.1530981 0.5246834 
1 1 1    2   26    9 o   2.2195   0.6456   3.2722   4.9476  -2.2000   6.7814   9.5000   7.2344   1.7578   0.8140   2.6811   1.0023 -0.9232184 1.291169 
1 1 1    2   26   10 o   1.7980   0.5945  -3.4425   5.1663   1.1000   8.2271  -6.4000   6.6384   2.0653   0.9334   1.5308   0.7366 0.5344912 1.188993 
1 1 1    2   26   11 f   5.6392   0.5268   38.901   5.8350   40.500   7.7426   36.800   8.8770   5.8850   0.6578   5.3934   0.8229 0.4916315 1.053549 
1 1 1    2   26   12 o   5.3206   0.5743   36.582   5.3591   34.100   9.4238   37.769   6.5151   4.8750   1.0001   5.7661   0.5649 -0.8911610 1.148623 
1 1 1    2   27    2 f   5.3859   0.7715   34.800   8.3110   34.800   8.3110   0.0000   0.0000   5.3859   0.7715  ?   ?       ?      ? 
1 1 1    2   27    4 o   5.0518   0.7644   30.300   7.7237   30.300   7.7237   0.0000   0.0000   5.0518   0.7644  ?   ?       ?      ? 
1 1 1    2   27    5 o   11.286   0.4533  135.700   10.233  135.700   10.233   0.0000   0.0000   11.286   0.4533  ?   ?       ?      ? 
1 1 1    2   27    6 o   4.8542   0.4963   27.300   4.7990   27.300   7.0823   27.300   6.5255   4.8228   0.7343   4.8856   0.6678 -0.6287575E-01 0.9925385 
1 1 1    2   27    7 o   8.5266   0.3607   78.633   6.0845   95.300   8.9650   64.400   8.2847   9.4031   0.4767   7.6501   0.5415 1.753056 0.7214199 
1 1 1    2   27    8 o   3.4779   0.6222   16.527   4.5811   10.500   6.5208   22.400   6.4373   2.7270   0.9613   4.2288   0.7902 -1.501822 1.244342 
1 1 1    2   27    9 o   7.8436   0.3853   68.834   6.0105   71.400   9.0393   66.800   8.0471   7.9343   0.5696   7.7528   0.5190 0.1815248 0.7705963 
1 1 1    2   28    3 o   8.2322   0.5861   76.600   9.6492   76.600   9.6492   0.0000   0.0000   8.2322   0.5861  ?   ?       ?      ? 
1 1 1    2   28    4 o   15.778   0.3109  258.500   9.8117  258.500   9.8117   0.0000   0.0000   15.778   0.3109  ?   ?       ?      ? 
1 1 1    2   28    5 o   3.1069   1.0324   14.900   7.4953   14.900   7.4953   0.0000   0.0000   3.1069   1.0324  ?   ?       ?      ? 
1 1 1    2   28    6 o   6.1866   0.4703   44.983   5.7781   49.900   8.8293   41.300   7.6417   6.4500   0.6844   5.9232   0.6451 0.5267782 0.9405177 
1 1 1    3    0    3 o   73.535   5.1554  5772.10  749.639  5772.10  749.639   0.0000   0.0000   73.535   5.1554   73.535   5.1554 -0.000000 0.000000 
1 1 1    3    0    5 f   67.117   2.2508  4627.27  300.577  4649.95  425.062  4604.59  425.097   67.287   3.1747   66.947   3.1914 -0.000000 0.000000 
1 1 1    3    0    6 o   15.402   0.5404  239.262   16.553  238.747   23.376  239.780   23.442   15.386   0.7640   15.419   0.7645 -0.000000 0.000000 
1 1 1    3    0    7 o   15.609   0.5476  245.755   16.998  248.800   24.022  242.702   24.055   15.708   0.7689   15.511   0.7799 -0.000000 0.000000 
1 1 1    3    0    8 o   14.228   0.5073  204.483   14.318  220.179   20.266  188.839   20.233   14.783   0.6888   13.673   0.7449 -0.000000 0.000000 
1 1 1    3    0    9 o   5.9768   0.2821   36.236   3.3323   38.537   4.7256   33.960   4.6996   6.1707   0.3864   5.7829   0.4111 -0.000000 0.000000 
1 1 1    3    0   10 f   24.440   0.8315  604.412   40.333  651.750   57.108  557.300   56.972   25.413   1.1287   23.467   1.2214 -0.000000 0.000000 
1 1 1    3    0   11 o   19.269   0.3975  366.579   14.489  391.400   25.202  354.324   17.709   19.740   0.6399   18.799   0.4717 -0.000000 0.000000 
1 1 1    3    0   12 o   18.369   0.3245  338.439   11.903  346.814   16.851  330.100   16.816   18.597   0.4537   18.141   0.4642 -0.000000 0.000000 
1 1 1    3    0   13 o   14.019   0.2190  197.098   6.1310  202.826   8.6691  191.367   8.6720   14.224   0.3051   13.815   0.3142 -0.000000 0.000000 
1 1 1    3    0   14 o   6.2648   0.2928   41.697   3.2991   42.622   3.9609   39.600   5.9617   6.4442   0.3089   6.0853   0.4975 -0.000000 0.000000 
1 1 1    3    0   15 o   3.1753   0.4686   7.2855   1.9240   6.8605   2.2612   8.4000   3.6620   2.9669   0.5093   3.3838   0.7868 -0.000000 0.000000 
1 1 1    3    0   16 o   0.0000   0.2873   13.980   2.0379   14.360   2.8852   13.602   2.8789   0.0000   0.3998   0.0000   0.4127 -0.000000 0.000000 
1 1 1    3    0   17 o   2.2716   0.8383   3.4000   3.6538   3.4000   3.6538   0.0000   0.0000   2.2716   0.8383   2.2716   0.8383 -0.000000 0.000000 
1 1 1    3    0   18 o   3.1406   0.5513   8.1192   2.3587   6.6000   4.1857   8.8260   2.8551   2.9678   0.9378   3.3134   0.5797 -0.000000 0.000000 
1 1 1    3    0   19 f   2.4524   0.6121   4.6372   2.8382   6.3000   3.7130   2.3000   4.4020   2.8491   0.8828   2.0557   0.8482 -0.000000 0.000000 
1 1 1    3    0   20 o   2.1476   0.5492   3.1275   2.1753   3.8165   3.2035   2.5380   2.9632   2.3146   0.8063   1.9806   0.7458 -0.000000 0.000000 
1 1 1    3    0   21 o   3.2110   0.5953   8.6019   2.9538   11.324   3.9139   5.0000   4.5024   3.7635   0.7213   2.6585   0.9473 -0.000000 0.000000 
1 1 1    3    0   22 o   2.5127   0.6415   4.5354   2.9177   4.8759   3.6159   3.9000   4.9395   2.5714   0.8656   2.4540   0.9471 -0.000000 0.000000 
1 1 1    3    0   23 o   2.4050   0.6584   3.4089   3.0049   4.6000   6.0639   3.0212   3.4596   2.6709   1.0415   2.1391   0.8057 -0.000000 0.000000 
1 1 1    3    0   24 o   2.0596   0.6216   0.6765   3.3665  -1.3619   4.1499   4.6000   5.7573   1.4647   0.7058   2.6545   1.0233 -0.000000 0.000000 
1 1 1    3    0   26 o   3.3199   0.7028   8.8383   3.3580   9.7928   4.9503   8.0247   4.5702   3.4751   1.0084   3.1647   0.9794 -0.000000 0.000000 
1 1 1    3    0   27 o   3.5335   0.6729   8.4353   3.3428   17.700   6.3824   4.9331   3.9241   4.5531   1.0112   2.5140   0.8879 -0.000000 0.000000 
1 1 1    3    0   28 o   2.3766   0.6555   4.0360   4.4866 -13.1000   9.0114   9.6837   5.1734   1.3629   0.7968   3.3904   1.0411 -0.000000 0.000000 
1 1 1    3    1    1 o   85.331   6.4722  8520.20  1104.56  8520.20  1104.56   0.0000   0.0000   85.331   6.4722  ?   ?       ?      ? 
1 1 1    3    1    2 o   81.773   6.1064  7699.50  998.678   0.0000   0.0000  7699.50  998.678  ?   ?    81.773   6.1064      ?      ? 
1 1 1    3    1    3 o   23.727   0.7967  565.736   37.801  571.952   54.082  559.799   52.856   23.853   1.1336   23.600   1.1198 0.2533035 1.593464 
1 1 1    3    1    4 o   40.149   1.0140  1620.20   80.174  1655.18  125.393  1596.02  104.272   40.487   1.5486   39.812   1.3096 0.6752357 2.028062 
1 1 1    3    1    5 o   36.794   0.8584  1361.91   63.164  1354.95   88.825  1369.04   89.839   36.700   1.2101   36.889   1.2177 -0.1889191 1.716755 
1 1 1    3    1    6 o   3.4606   0.1600   11.903   1.1037   10.705   1.4984   13.323   1.6319   3.2715   0.2290   3.6497   0.2236 -0.3781917 0.3200350 
1 1 1    3    1    7 o   43.935   1.0240  1947.31   89.978  1948.19  127.236  1946.43  127.260   43.945   1.4477   43.925   1.4486 0.2003860E-01 2.047990 
1 1 1    3    1    8 o   32.226   0.7546  1042.58   48.590  1068.65   70.525  1019.02   67.041   32.607   1.0814   31.845   1.0526 0.7619953 1.509148 
1 1 1    3    1    9 o   38.932   0.9088  1527.02   70.749  1545.56  101.358  1509.40   98.800   39.161   1.2941   38.704   1.2764 0.4567299 1.817656 
1 1 1    3    1   10 f   26.720   0.2969  714.543   15.865  720.827   22.606  708.443   22.271   26.836   0.4212   26.604   0.4186 0.2313557 0.5938025 
1 1 1    3    1   11 o   13.108   0.1888  171.860   4.9492  174.185   7.0831  169.641   6.9182   13.195   0.2684   13.022   0.2656 0.1731739 0.3776331 
1 1 1    3    1   12 o   12.683   0.1863  160.804   4.7207  164.736   6.8566  157.260   6.5090   12.830   0.2672   12.536   0.2596 0.2942762 0.3725579 
1 1 1    3    1   13 o   4.0607   0.1915   16.430   1.5510   17.849   2.2978   15.242   2.1022   4.2208   0.2722   3.9005   0.2695 0.3203187 0.3830198 
1 1 1    3    1   14 o   7.4057   0.1635   56.759   2.4018   57.146   3.6395   56.461   3.1968   7.4117   0.2455   7.3996   0.2160 0.1214170E-01 0.3270210 
1 1 1    3    1   15 o   9.9269   0.2254   95.731   4.4739   94.172   6.2730   97.344   6.3825   9.8445   0.3186   10.009   0.3188 -0.1646271 0.4507353 
1 1 1    3    1   16 o   1.6607   0.3120   2.8501   1.0882   3.9197   1.5639   1.8459   1.5153   1.9326   0.4169   1.3887   0.4643 0.5438231 0.6239520 
1 1 1    3    1   17 o   1.7052   0.3656   2.9353   1.3827   3.7150   1.9409   2.1318   1.9704   1.8837   0.5049   1.5267   0.5290 0.3570181 0.7312879 
1 1 1    3    1   18 f   2.0636   0.3301   3.9820   1.4178   7.3919   2.2875   1.8549   1.8067   2.6951   0.4244   1.4320   0.5059 1.263116 0.6602920 
1 1 1    3    1   19 o   1.8672   0.3460   3.9860   1.6303   6.3073   2.0049  -0.5460   2.8013   2.4680   0.4062   1.2665   0.5603 1.201515 0.6920522 
1 1 1    3    1   20 o   2.4684   0.3354   6.4494   1.6039   8.4736   2.2791   4.4634   2.2575   2.8894   0.3944   2.0474   0.5426 0.8419518 0.6707770 
1 1 1    3    1   21 o   1.3291   0.4035  -0.1217   1.9304   0.4518   2.8146  -0.6310   2.6525   1.4126   0.5920   1.2456   0.5485 0.1669804 0.8070165 
1 1 1    3    1   22 o   2.8480   0.3415   8.5301   1.8836   9.8124   2.6585   7.2375   2.6691   3.0960   0.4293   2.6000   0.5312 0.4960072 0.6830446 
1 1 1    3    1   23 o   2.9239   0.5001   9.4773   2.6132   9.8021   2.9811   8.4000   5.4299   3.0861   0.4830   2.7617   0.8758 0.3243554 1.000171 
1 1 1    3    1   24 o   1.9829   0.5678   1.6781   3.5782  -0.6000   4.8104   4.5000   5.3538   1.6916   0.7419   2.2742   0.8597 -0.5825915 1.135538 
1 1 1    3    1   25 o   1.3695   0.4274  -0.8824   2.3289   0.4094   3.3053  -2.1560   3.2819   1.4945   0.6347   1.2445   0.5727 0.2500037 0.8548876 
1 1 1    3    1   26 o   1.9472   0.5516   3.1756   2.6916   3.1911   2.9531   3.1000   6.5421   1.7792   0.6446   2.1153   0.8954 -0.3360978 1.103236 
1 1 1    3    1   27 o   1.8923   0.4361   2.4877   2.3793  -2.1918   3.2416   7.9538   3.5034   1.1962   0.5569   2.5883   0.6711 -1.392116 0.8721277 
1 1 1    3    1   28 o   1.7584   0.5735  -1.3793   4.6906   0.6000   6.8781  -3.1000   6.4132   1.8859   0.8528   1.6310   0.7671 0.2548761 1.146998 
1 1 1    3    2    0 o   39.590   1.9042  1611.94  149.131  1652.30  210.805  1571.50  211.001   40.109   2.6546   39.072   2.7308 -0.000000 0.000000 
1 1 1    3    2    2 o   39.407   1.3081  1573.83  103.057  1598.22  148.174  1550.99  143.430   39.698   1.8663   39.116   1.8334 0.5814133 2.616149 
1 1 1    3    2    3 o   82.574   4.3766  7880.13  722.746  7921.00  1028.14  7840.20  1016.20   82.744   6.2128   82.405   6.1659 0.3389969 8.753143 
1 1 1    3    2    4 o   55.003   1.8407  3105.22  202.277  3184.60  294.193  3034.04  278.573   55.646   2.6435   54.360   2.5623 1.285851 3.681472 
1 1 1    3    2    5 o   29.913   0.7007  898.353   41.920  903.662   59.633  893.167   58.940   30.000   0.9939   29.826   0.9881 0.1740303 1.401447 
1 1 1    3    2    6 o   32.665   0.8271  1072.29   53.401  1068.27   70.298  1077.79   82.111   32.606   1.0780   32.723   1.2546 -0.1171646 1.654128 
1 1 1    3    2    7 o   49.311   1.2485  2450.56  120.859  2532.35  191.413  2396.33  155.857   49.934   1.9166   48.688   1.6006 1.246197 2.497062 
1 1 1    3    2    8 o   11.894   0.3039  141.569   7.2288  142.391   10.263  140.760   10.184   11.928   0.4302   11.859   0.4294 0.6848335E-01 0.6077972 
1 1 1    3    2    9 o   13.981   0.3485  195.673   9.7434  194.627   13.688  196.747   13.872   13.943   0.4909   14.019   0.4948 -0.7560825E-01 0.6969612 
1 1 1    3    2   10 o   6.0564   0.1768   36.554   2.1370   33.307   2.9307   40.242   3.1228   5.7702   0.2540   6.3426   0.2462 -0.5723872 0.3536895 
1 1 1    3    2   11 o   23.651   0.2719  558.900   12.834  575.729   18.858  544.382   17.516   23.981   0.3932   23.320   0.3756 0.6608887 0.5437231 
1 1 1    3    2   12 o   21.795   0.2783  470.449   11.794  498.533   19.310  453.737   14.895   22.304   0.4329   21.286   0.3499 1.017637 0.5566009 
1 1 1    3    2   13 o   3.3281   0.2084   11.102   1.3869   11.395   1.9852   10.823   1.9384   3.3710   0.2945   3.2852   0.2950 0.8581948E-01 0.4168157 
1 1 1    3    2   14 o   13.651   0.1178   98.494   3.1876   98.825   4.1926   98.039   4.9072   13.161   0.1593   14.141   0.1735 -0.9792824 0.2355345 
1 1 1    3    2   15 o   8.5782   0.1706   71.668   2.8962   73.707   3.8524   69.018   4.3921   8.6979   0.2215   8.4586   0.2596 0.2393312 0.3412440 
1 1 1    3    2   16 o   3.1642   0.2099   10.034   1.3257   9.5719   1.8057   10.574   1.9527   3.0858   0.2926   3.2427   0.3011 -0.1569366 0.4198336 
1 1 1    3    2   17 o   1.8324   0.3508   3.4624   1.3617   4.7450   1.9473   2.2350   1.9049   2.1259   0.4704   1.5389   0.5205 0.5870692 0.7015926 
1 1 1    3    2   18 o   1.8774   0.3669   3.7413   1.4240   3.8253   1.9898   3.6530   2.0390   1.8968   0.5124   1.8579   0.5253 0.3889084E-01 0.7338310 
1 1 1    3    2   19 o   2.6744   0.3994   8.2134   1.9120   6.6271   3.5743   8.8493   2.2630   2.4187   0.6993   2.9300   0.3862 -0.5112693 0.7988442 
1 1 1    3    2   20 o   1.5393   0.6175   1.2778   2.8963   0.0000   0.0000   1.2778   2.8963  ?   ?    1.5393   0.6175      ?      ? 
1 1 1    3    2   21 o   1.4268   0.5729   1.0665   2.4954   0.0000   0.0000   1.0665   2.4954  ?   ?    1.4268   0.5729      ?      ? 
1 1 1    3    2   22 o   2.3043   0.4932   5.7017   2.4632   6.1459   3.6276   5.3217   3.3553   2.3792   0.7091   2.2295   0.6857 0.1496801 0.9864061 
1 1 1    3    2   23 o   2.3716   0.4136   5.6407   2.2997   10.384   3.2995   1.1592   3.2071   3.1695   0.5205   1.5736   0.6430 1.595970 0.8272330 
1 1 1    3    2   24 o   3.2416   0.4493   10.905   2.7081   9.8316   3.3448   12.947   4.6143   3.0335   0.5723   3.4496   0.6929 -0.4161322 0.8986533 
1 1 1    3    2   25 f   2.3779   0.3988   5.6362   2.2179   10.964   3.2449   0.9655   3.0383   3.2487   0.4994   1.5071   0.6219 1.741630 0.7976450 
1 1 1    3    2   26 o   1.8028   0.4878   2.9693   2.4263   2.5521   3.1641   3.5647   3.7800   1.7003   0.6564   1.9053   0.7219 -0.2050042 0.9756688 
1 1 1    3    2   27 o   1.8246   0.5195   2.9214   2.6031   1.2000   5.8573   3.3451   2.9059   1.8652   0.8183   1.7840   0.6403 0.8119535E-01 1.039028 
1 1 1    3    2   28 f   1.6846   0.4790   2.1018   2.6475   4.1679   3.4628  -0.8055   4.1076   1.9206   0.6976   1.4485   0.6566 0.4720801 0.9580620 
1 1 1    3    3    1 o   59.762   4.1587  3822.50  497.069   0.0000   0.0000  3822.50  497.069  ?   ?    59.762   4.1587      ?      ? 
1 1 1    3    3    2 o   56.359   2.7530  3364.06  309.614  3256.40  421.516  3490.20  456.267   55.460   3.8002   57.259   3.9842 -1.799107 5.505960 
1 1 1    3    3    3 o   53.787   2.2304  3017.27  226.771  3033.60  279.461  2985.80  388.033   54.352   2.5709   53.222   3.6454 1.130096 4.460787 
1 1 1    3    3    4 o   20.195   0.6837  409.396   27.613  407.823   38.866  410.998   39.237   20.156   0.9641   20.234   0.9696 -0.7787132E-01 1.367324 
1 1 1    3    3    5 o   46.613   1.0856  2192.69  101.156  2157.76  140.461  2230.33  145.801   46.233   1.5191   46.994   1.5513 -0.7614632 2.171163 
1 1 1    3    3    6 o   5.4563   0.1845   29.756   2.0121   30.790   2.8917   28.786   2.8016   5.5481   0.2606   5.3644   0.2611 0.1836181 0.3689226 
1 1 1    3    3    7 o   12.534   0.3174  157.228   7.9564  156.717   11.201  157.748   11.303   12.513   0.4476   12.554   0.4502 -0.4100800E-01 0.6348114 
1 1 1    3    3    8 o   25.644   0.6563  654.856   32.956  685.565   52.755  635.201   42.205   26.124   1.0097   25.164   0.8386 0.9600830 1.312561 
1 1 1    3    3    9 o   18.881   0.4551  356.702   17.165  367.666   24.998  346.922   23.610   19.155   0.6525   18.608   0.6344 0.5471592 0.9101040 
1 1 1    3    3   10 o   9.4552   0.1661   89.358   3.1394   92.452   4.5130   86.457   4.3700   9.6137   0.2347   9.2968   0.2350 0.3169403 0.3321608 
1 1 1    3    3   11 o   16.116   0.2103  259.733   6.7747  266.056   9.7487  253.827   9.4213   16.306   0.2989   15.927   0.2958 0.3790407 0.4205244 
1 1 1    3    3   12 o   8.0824   0.1615   65.367   2.6107   65.126   3.6755   65.613   3.7089   8.0673   0.2278   8.0974   0.2290 -0.3007030E-01 0.3230230 
1 1 1    3    3   13 o   5.9577   0.1884   35.589   2.1037   35.584   2.5618   35.600   3.6863   5.9599   0.2149   5.9555   0.3095 0.4416466E-02 0.3767927 
1 1 1    3    3   14 o   2.0129   0.3675   3.7700   1.4448   3.5496   1.8022   4.1664   2.4171   1.9125   0.4736   2.1132   0.5621 -0.2007173 0.7350562 
1 1 1    3    3   15 o   6.5158   0.1616   43.781   2.1054   45.302   3.0091   42.322   2.9468   6.6280   0.2270   6.4036   0.2301 0.2243567 0.3232172 
1 1 1    3    3   16 o   2.6435   0.2693   7.1624   1.3243   10.259   1.9657   4.5890   1.7921   3.1946   0.3077   2.0923   0.4421 1.102231 0.5386044 
1 1 1    3    3   17 o   5.0119   0.1988   24.831   1.9623   23.160   2.5273   27.368   3.1140   4.8041   0.2630   5.2197   0.2983 -0.4156041 0.3976990 
1 1 1    3    3   18 o   1.4429   0.4107   1.1192   1.8341  -1.3000   3.4145   2.1003   2.1745   1.3519   0.6070   1.5340   0.5535 -0.1820854 0.8214701 
1 1 1    3    3   19 o   2.7268   0.3150   7.7961   1.6609   6.3679   2.2776   9.4182   2.4273   2.4308   0.4855   3.0227   0.4015 -0.5918655 0.6299999 
1 1 1    3    3   20 o   2.7361   0.3283   7.8297   1.7234   7.2681   2.6361   8.2490   2.2776   2.6205   0.5213   2.8516   0.3993 -0.2311182 0.6566894 
1 1 1    3    3   21 o   2.6732   0.4175   7.6062   2.1563   8.1502   3.2960   7.1991   2.8511   2.7522   0.6144   2.5943   0.5655 0.1579263 0.8349833 
1 1 1    3    3   22 o   3.0740   0.4839   10.217   2.6588   10.259   3.0986   10.100   5.1775   3.1535   0.4913   2.9944   0.8338 0.1591189 0.9677374 
1 1 1    3    3   23 f   3.0034   0.4688   9.5692   2.6545   8.8340   3.3071   10.901   4.4509   2.8616   0.5971   3.1452   0.7227 -0.2835522 0.9375125 
1 1 1    3    3   24 o   1.4337   0.4123   0.7328   1.9169  -0.6045   2.7532   1.9910   2.6706   1.2689   0.5587   1.5986   0.6065 -0.3297211 0.8246290 
1 1 1    3    3   25 o   1.5411   0.6670   0.0049   3.7818   0.0049   3.7818   0.0000   0.0000   1.5411   0.6670  ?   ?       ?      ? 
1 1 1    3    3   26 o   1.6121   0.5091  -0.0857   3.2195  -7.2000   7.0927   1.7606   3.6132   1.5749   0.7587   1.6493   0.6792 -0.7439017E-01 1.018268 
1 1 1    3    3   27 o   2.0069   0.5267   4.0618   2.5816   5.2413   4.9534   3.6219   3.0248   2.1742   0.8257   1.8396   0.6540 0.3345773 1.053355 
1 1 1    3    3   28 f   1.5830   0.4752   1.4472   2.5603   1.9855   3.1392   0.3776   4.4248   1.5793   0.6395   1.5867   0.7030 -0.7462978E-02 0.9503886 
1 1 1    3    4    0 o   56.416   2.7387  3322.60  305.672  3323.60  432.335  3321.60  432.236   56.425   3.8730   56.407   3.8733 -0.000000 0.000000 
1 1 1    3    4    1 o   8.5765   0.3337   73.146   5.6989   68.718   7.6407   78.699   8.5558   8.2860   0.4611   8.8670   0.4824 -0.5810261 0.6673300 
1 1 1    3    4    2 o   17.893   0.7410  325.495   25.568  337.324   32.473  306.200   41.473   18.337   0.8854   17.448   1.1885 0.8886776 1.482034 
1 1 1    3    4    3 o   40.719   1.9434  1709.20  158.271  1708.30  223.682  1710.10  223.976   40.709   2.7473   40.729   2.7496 -0.2045441E-01 3.886890 
1 1 1    3    4    4 f   2.5556   0.2941   6.8042   1.3658   7.1139   1.6797   6.2000   2.3464   2.6666   0.3149   2.4446   0.4969 0.2220676 0.5882599 
1 1 1    3    4    5 f   16.081   0.4262  255.957   13.373  272.475   21.701  245.843   16.980   16.492   0.6579   15.670   0.5418 0.8221664 0.8523058 
1 1 1    3    4    6 f   30.606   0.7168  940.694   43.876  947.220   62.492  934.349   61.616   30.710   1.0175   30.501   1.0101 0.2083950 1.433682 
1 1 1    3    4    7 o   14.787   0.3655  218.528   10.794  226.104   15.757  211.829   14.818   15.028   0.5243   14.546   0.5093 0.4816132 0.7309375 
1 1 1    3    4    8 o   16.071   0.3930  258.618   12.630  261.039   18.027  256.285   17.700   16.145   0.5583   15.998   0.5532 0.1474934 0.7859600 
1 1 1    3    4    9 o   24.821   0.7230  617.161   33.640  625.857   59.117  612.997   40.909   24.927   1.1858   24.715   0.8276 0.2119293 1.446043 
1 1 1    3    4   10 o   17.406   0.2198  302.957   7.6478  309.728   11.017  296.660   10.625   17.594   0.3131   17.219   0.3085 0.3750038 0.4395616 
1 1 1    3    4   11 o   10.798   0.1738  116.648   3.7524  118.422   5.3432  114.923   5.2709   10.879   0.2456   10.717   0.2459 0.1619349 0.3475197 
1 1 1    3    4   12 o   7.3105   0.1611   53.499   2.3542   55.734   3.3394   51.290   3.3194   7.4624   0.2237   7.1585   0.2319 0.3039532 0.3222099 
1 1 1    3    4   13 o   2.9338   0.2008   8.6606   1.1752   8.7724   1.6110   8.5334   1.7182   2.9546   0.2726   2.9129   0.2949 0.4173613E-01 0.4016321 
1 1 1    3    4   14 o   8.3147   0.1514   68.586   2.5170   69.462   3.5681   67.718   3.5510   8.3673   0.2132   8.2621   0.2149 0.1052370 0.3027263 
1 1 1    3    4   15 o   2.9583   0.2749   8.8511   1.5655   9.3682   2.6229   8.5649   1.9512   3.0158   0.4349   2.9007   0.3363 0.1151733 0.5497473 
1 1 1    3    4   16 f   1.8205   0.4891   2.3290   2.1094   2.9000   4.5748   2.1749   2.3771   2.0414   0.7889   1.5996   0.5785 0.4418592 0.9782946 
1 1 1    3    4   17 o   3.9118   0.2516   14.283   1.8101   18.337   3.4543   12.748   2.1252   4.2622   0.4052   3.5614   0.2984 0.7008007 0.5032196 
1 1 1    3    4   18 o   1.9692   0.3559   4.2399   1.4131   3.5575   2.1244   4.7815   1.8926   1.8262   0.5423   2.1122   0.4610 -0.2860496 0.7117077 
1 1 1    3    4   19 o   2.3456   0.3716   5.7819   1.6959   7.5120   2.6206   4.5352   2.2245   2.6452   0.5139   2.0459   0.5369 0.5992942 0.7431689 
1 1 1    3    4   20 o   2.3115   0.3818   5.5125   1.7045   4.7721   2.1767   6.6861   2.7407   2.1186   0.5180   2.5044   0.5611 -0.3857515 0.7636769 
1 1 1    3    4   21 o   2.6509   0.4231   7.5871   2.2735   10.029   3.1660   4.9874   3.2668   3.1241   0.5067   2.1777   0.6777 0.9463885 0.8462059 
1 1 1    3    4   22 o   1.7318   0.4541   2.4994   2.1234   1.5761   3.0169   3.4058   2.9891   1.5919   0.6330   1.8717   0.6514 -0.2797923 0.9082953 
1 1 1    3    4   23 f   1.9971   0.3845   3.1949   1.9422  -0.6968   2.5830   8.2577   2.9461   1.2154   0.5379   2.7788   0.5496 -1.563380 0.7689852 
1 1 1    3    4   24 o   2.0482   0.4838   3.8641   2.1762   5.5991   3.9969   3.1330   2.5945   2.3099   0.7532   1.7865   0.6075 0.5234361 0.9676518 
1 1 1    3    4   25 o   1.4967   0.4473   0.5207   2.3246  -0.5000   3.4872   1.3371   3.1186   1.4295   0.6291   1.5640   0.6360 -0.1344759 0.8945767 
1 1 1    3    4   26 o   2.3439   0.5803   3.5097   2.5397   1.9406   2.7282   13.700   6.9525   1.5403   0.6053   3.1475   0.9902 -1.607200 1.160553 
1 1 1    3    4   27 f   1.6280   0.4752   1.6604   2.3978   1.3961   2.9472   2.1780   4.1238   1.4998   0.6150   1.7562   0.7246 -0.2563783 0.9504417 
1 1 1    3    4   28 o   3.7700   0.5935   16.516   4.4345   10.185   5.4156   29.400   7.7254   2.7182   0.8760   4.8218   0.8011 -2.103574 1.187073 
1 1 1    3    5    0 f   1.5889   0.5253   1.8000   1.3229   0.0000   0.0000   1.8000   1.3229   1.5889   0.5253   1.5889   0.5253 -0.000000 0.000000 
1 1 1    3    5    1 o   55.729   1.8644  3189.79  207.548  3275.14  302.414  3113.79  285.363   56.407   2.6807   55.051   2.5918 1.355782 3.728721 
1 1 1    3    5    2 o   31.584   1.2889  1015.47   77.222  997.200  131.318  1025.13   95.475   31.297   2.0979   31.871   1.4978 -0.5740700 2.577715 
1 1 1    3    5    3 o   43.372   2.0774  1942.35  179.729  1874.40  243.896  2023.10  265.873   42.582   2.8639   44.163   3.0101 -1.581367 4.154819 
1 1 1    3    5    4 o   37.257   1.7719  1422.83  131.910  1456.40  191.475  1392.50  181.984   37.661   2.5421   36.853   2.4690 0.8082275 3.543761 
1 1 1    3    5    5 o   11.732   0.4264  135.984   9.9035  150.700   15.384  125.569   12.942   12.266   0.6271   11.198   0.5779 1.067966 0.8527492 
1 1 1    3    5    6 o   17.771   0.4647  315.169   16.261  323.365   25.467  309.526   21.130   17.963   0.7089   17.580   0.6010 0.3832188 0.9293423 
1 1 1    3    5    7 o   19.378   0.4651  376.136   18.020  371.651   25.135  380.879   25.848   19.260   0.6525   19.497   0.6629 -0.2370415 0.9301538 
1 1 1    3    5    8 o   3.5255   0.2067   12.241   1.4346   9.5009   1.9131   15.761   2.1685   3.0816   0.3104   3.9693   0.2732 -0.8876617 0.4134831 
1 1 1    3    5    9 o   4.4502   0.1537   19.807   1.3681   19.694   1.9153   19.924   1.9548   4.4372   0.2158   4.4631   0.2190 -0.2589321E-01 0.3074754 
1 1 1    3    5   10 o   16.464   0.2458  271.312   8.0927  272.085   11.424  270.534   11.466   16.488   0.3464   16.441   0.3487 0.4714203E-01 0.4915338 
1 1 1    3    5   11 o   7.6917   0.1755   59.377   2.6641   60.328   3.5113   58.087   4.0896   7.7650   0.2261   7.6185   0.2684 0.1464810 0.3509408 
1 1 1    3    5   12 o   12.059   0.1533  145.572   3.6973  145.346   5.2055  145.802   5.2522   12.049   0.2160   12.068   0.2176 -0.1880360E-01 0.3066193 
1 1 1    3    5   13 o   8.3785   0.1523   70.897   2.5513   68.126   3.5385   73.896   3.6820   8.2082   0.2155   8.5488   0.2154 -0.3406153 0.3046895 
1 1 1    3    5   14 o   7.8306   0.1515   60.777   2.3731   60.356   3.3414   61.206   3.3708   7.8031   0.2141   7.8580   0.2145 -0.5490160E-01 0.3030590 
1 1 1    3    5   15 o   3.0685   0.2647   9.4264   1.6120   11.244   2.4125   7.9607   2.1667   3.3339   0.3618   2.8030   0.3865 0.5308897 0.5294202 
1 1 1    3    5   16 o   4.6383   0.1971   21.413   1.8067   20.482   2.3579   22.736   2.8117   4.5184   0.2609   4.7583   0.2955 -0.2399297 0.3941782 
1 1 1    3    5   17 f   1.9711   0.3445   4.1145   1.3449   4.2212   1.7989   3.9793   2.0253   2.0004   0.4593   1.9418   0.5136 0.5852556E-01 0.6890274 
1 1 1    3    5   18 o   2.8623   0.3185   8.4965   1.8141   8.7736   2.7214   8.2748   2.4338   2.8994   0.4693   2.8251   0.4308 0.7430220E-01 0.6370147 
1 1 1    3    5   19 o   2.1465   0.7389   4.6217   3.8414   0.0000   0.0000   4.6217   3.8414  ?   ?    2.1465   0.7389      ?      ? 
1 1 1    3    5   20 o   2.1843   0.4481   5.0693   2.0444   4.7000   3.3151   5.2959   2.5971   2.1404   0.6849   2.2283   0.5779 -0.8789945E-01 0.8961392 
1 1 1    3    5   21 o   2.0121   0.5073   3.2872   2.7250   0.8478   3.7299   6.0800   3.9909   1.6365   0.6833   2.3877   0.7501 -0.7511495 1.014682 
1 1 1    3    5   22 o   1.8181   0.4521   2.6354   2.2539  -0.1157   3.2326   5.2383   3.1443   1.4284   0.6174   2.2077   0.6607 -0.7793550 0.9042727 
1 1 1    3    5   23 o   2.2234   0.6039   3.0459   3.0499   7.3000   7.1784   2.1089   3.3691   2.7183   1.0019   1.7284   0.6745 0.9898955 1.207760 
1 1 1    3    5   24 f   2.4193   0.6033   5.9233   3.3893   4.4000   6.8616   6.4149   3.8981   2.4051   0.9552   2.4336   0.7373 -0.2853131E-01 1.206601 
1 1 1    3    5   25 f   2.5871   0.5350   7.1841   3.2016   3.1619   4.3743   11.825   4.6987   1.9606   0.7676   3.2136   0.7455 -1.252974 1.070042 
1 1 1    3    5   26 o   2.0128   0.5281   4.6218   2.7816   5.6645   3.0734  -0.1000   6.5401   2.1905   0.6526   1.8350   0.8305 0.3554910 1.056240 
1 1 1    3    5   27 o   2.6418   0.5060   8.8917   2.9690   11.832   3.8440   4.5435   4.6745   3.2084   0.6215   2.0752   0.7987 1.133199 1.012050 
1 1 1    3    5   28 o   2.1278   0.5310   0.7781   3.1889   13.600   5.9785  -4.3204   3.7699   3.1057   0.9063   1.1498   0.5537 1.955830 1.062066 
1 1 1    3    6    0 o   47.745   2.3102  2362.61  217.850  2216.30  307.939  2509.20  308.234   46.190   3.3748   49.300   3.1557 -0.000000 0.000000 
1 1 1    3    6    1 o   11.032   0.4036  121.808   8.9011  124.325   12.797  119.450   12.389   11.143   0.5742   10.922   0.5672 0.2204647 0.8071041 
1 1 1    3    6    2 o   31.716   1.2952  1024.00   77.928  1006.50  132.540  1033.25   96.339   31.437   2.1080   31.994   1.5056 -0.5569439 2.590428 
1 1 1    3    6    3 o   30.070   1.4296  919.475   85.964  910.900  120.374  928.400  122.805   29.930   2.0110   30.210   2.0325 -0.2807274 2.859207 
1 1 1    3    6    4 f   29.738   1.4120  899.127   83.969  890.500  117.600  908.100  119.934   29.595   1.9868   29.881   2.0068 -0.2860565 2.823971 
1 1 1    3    6    5 o   21.915   1.0513  482.981   45.931  462.900   62.062  507.300   68.297   21.418   1.4488   22.411   1.5237 -0.9929619 2.102589 
1 1 1    3    6    6 o   5.4181   0.2688   28.859   2.8866   25.174   3.7980   33.900   4.4415   5.0157   0.3786   5.8205   0.3815 -0.8047595 0.5375130 
1 1 1    3    6    7 o   27.399   0.7462  754.521   40.882  748.170   57.173  761.165   58.479   27.282   1.0478   27.516   1.0627 -0.2338753 1.492379 
1 1 1    3    6    8 f   25.618   0.7000  659.527   35.861  666.876   51.264  652.485   50.184   25.757   0.9951   25.479   0.9848 0.2780781 1.400048 
1 1 1    3    6    9 o   15.538   0.2226  241.947   6.8714  238.324   10.281  244.870   9.2376   15.432   0.3331   15.644   0.2952 -0.2116623 0.4451172 
1 1 1    3    6   10 o   28.791   0.3421  828.131   19.362  843.390   30.436  817.760   25.093   29.008   0.5246   28.574   0.4391 0.4344120 0.6841314 
1 1 1    3    6   11 o   11.786   0.2109  139.052   4.9664  138.271   6.8693  139.907   7.1888   11.751   0.2923   11.820   0.3041 -0.6866837E-01 0.4217832 
1 1 1    3    6   12 o   8.9585   0.1501   80.434   2.6890   82.398   3.7925   78.449   3.8132   9.0687   0.2091   8.8482   0.2155 0.2205114 0.3002539 
1 1 1    3    6   13 o   8.8805   0.1509   77.706   2.6792   76.915   3.7269   78.553   3.8542   8.8323   0.2110   8.9288   0.2158 -0.9646320E-01 0.3018191 
1 1 1    3    6   14 o   5.4261   0.1851   36.490   2.0026   38.964   2.8184   33.968   2.8459   5.6626   0.2489   5.1897   0.2742 0.4728680 0.3702885 
1 1 1    3    6   15 o   2.2617   0.3724   5.7132   1.7605   7.9144   2.2964   2.5747   2.7421   2.7993   0.4102   1.7241   0.6216 1.075138 0.7447747 
1 1 1    3    6   16 o   3.7556   0.2850   14.527   2.0471   13.079   3.3399   15.397   2.5908   3.5977   0.4642   3.9135   0.3310 -0.3157787 0.5700952 
1 1 1    3    6   17 o   4.1916   0.2065   17.694   1.7286   19.093   2.4889   16.391   2.4025   4.3522   0.2859   4.0311   0.2980 0.3210683 0.4129882 
1 1 1    3    6   18 o   1.6978   0.4783   0.3039   2.1688   5.6000   4.6592  -1.1610   2.4504   2.2791   0.8116   1.1165   0.5065 1.162682 0.9566556 
1 1 1    3    6   19 o   1.8685   0.5096   1.5488   2.9432  -1.8000   4.0752   5.2000   4.2553   1.4596   0.6585   2.2775   0.7779 -0.8179027 1.019224 
1 1 1    3    6   20 o   2.6221   0.3819   7.2984   1.9347   7.2798   2.7910   7.3157   2.6843   2.6165   0.5508   2.6278   0.5291 -0.1133895E-01 0.7637044 
1 1 1    3    6   21 f   1.5095   0.4456  -0.6521   2.3682  -3.1011   3.0690   2.9531   3.7236   1.1262   0.5300   1.8928   0.7166 -0.7665983 0.8912867 
1 1 1    3    6   22 o   2.6596   0.5270   7.5990   3.0532   4.5361   4.2132   10.986   4.4307   2.1632   0.7716   3.1560   0.7181 -0.9928086 1.054054 
1 1 1    3    6   23 o   1.6526   0.4774   1.2005   2.4172   2.0068   4.0175   0.7430   3.0262   1.8172   0.7278   1.4881   0.6179 0.3291469 0.9547729 
1 1 1    3    6   24 o   1.6201   0.4799   0.8091   2.6149   0.9130   3.7111   0.7066   3.6852   1.6338   0.6819   1.6064   0.6755 0.2748358E-01 0.9598354 
1 1 1    3    6   25 f   1.9202   0.5146   2.7440   2.5681   5.6235   4.6597   1.4879   3.0777   2.2785   0.8116   1.5618   0.6330 0.7166719 1.029227 
1 1 1    3    6   26 f   1.7307   0.5048   2.0729   2.8268   3.2950   4.2465   1.1004   3.7880   1.8779   0.7496   1.5835   0.6762 0.2944905 1.009530 
1 1 1    3    6   27 o   2.2736   0.5356   5.7671   2.9622   3.2400   3.9310   9.0876   4.5061   1.8521   0.7269   2.6952   0.7869 -0.8431383 1.071285 
1 1 1    3    6   28 o   2.8645   0.5682   11.068   3.1611   10.200   6.6303   11.323   3.5961   2.6298   0.9638   3.0991   0.6019 -0.4693203 1.136313 
1 1 1    3    7    0 o   1.6790   0.3999   2.0481   1.1383   1.4000   1.7759   2.5000   1.4830   1.5147   0.5746   1.8433   0.5563 -0.000000 0.000000 
1 1 1    3    7    1 o   41.066   1.3639  1710.15  111.867  1665.02  153.465  1761.33  163.410   40.500   1.8946   41.632   1.9626 -1.132225 2.727874 
1 1 1    3    7    2 o   29.994   1.4238  914.703   85.375  928.700  122.782  901.600  118.794   30.211   2.0321   29.776   1.9948 0.4347153 2.847548 
1 1 1    3    7    3 o   12.225   0.6223  149.939   15.215  148.600   21.428  151.300   21.609   12.170   0.8804   12.280   0.8798 -0.1100883 1.244651 
1 1 1    3    7    4 o   21.992   1.0556  488.201   46.414  494.600   66.719  482.200   64.609   22.130   1.5074   21.855   1.4781 0.2750282 2.111223 
1 1 1    3    7    5 o   23.246   1.1165  546.451   51.906  545.300   73.455  547.600   73.359   23.221   1.5816   23.271   1.5762 -0.4981232E-01 2.232935 
1 1 1    3    7    6 o   25.116   1.1927  635.091   59.912   0.0000   0.0000  635.091   59.912  ?   ?    25.116   1.1927      ?      ? 
1 1 1    3    7    7 o   7.9905   0.2657   63.799   4.2424   61.577   5.8547   66.254   6.1558   7.8443   0.3732   8.1367   0.3783 -0.2923751 0.5313748 
1 1 1    3    7    8 o   14.888   0.2591  222.031   7.5963  220.650   11.804  223.007   9.9245   14.847   0.3975   14.929   0.3324 -0.8116245E-01 0.5181732 
1 1 1    3    7    9 o   18.156   0.2446  329.927   8.7701  329.808   11.528  330.090   13.513   18.154   0.3175   18.159   0.3721 -0.5241394E-02 0.4891298 
1 1 1    3    7   10 o   17.546   0.2226  308.249   7.8117  308.842   11.019  307.649   11.076   17.563   0.3137   17.529   0.3159 0.3408432E-01 0.4452080 
1 1 1    3    7   11 o   8.8071   0.1490   77.616   2.6236   80.917   3.7511   74.454   3.6709   8.9904   0.2086   8.6237   0.2128 0.3667278 0.2980286 
1 1 1    3    7   12 o   12.038   0.1541  146.161   3.7092  144.367   5.1825  148.044   5.3111   11.963   0.2166   12.113   0.2192 -0.1501064 0.3081894 
1 1 1    3    7   13 o   5.4314   0.2098   29.859   2.0976   31.188   2.5428   27.028   3.7112   5.6088   0.2267   5.2541   0.3532 0.3547750 0.4196590 
1 1 1    3    7   14 o   4.9374   0.2037   24.510   2.0048   27.599   2.9267   21.778   2.7517   5.2307   0.2798   4.6441   0.2963 0.5866432 0.4074809 
1 1 1    3    7   15 o   3.2339   0.2610   10.562   1.6771   10.218   2.4963   10.845   2.2643   3.1844   0.3919   3.2835   0.3448 -0.9902096E-01 0.5220233 
1 1 1    3    7   16 o   2.0101   0.3714   2.7106   1.7741  -0.4163   2.1938   8.6201   3.0159   1.1541   0.5037   2.8661   0.5461 -1.712019 0.7428902 
1 1 1    3    7   17 o   6.2162   0.1899   39.103   2.3465   39.410   3.1548   38.723   3.5105   6.2474   0.2525   6.1850   0.2838 0.6247520E-01 0.3798521 
1 1 1    3    7   18 o   4.1578   0.2191   17.609   1.8186   18.600   2.5538   16.590   2.5903   4.2791   0.2984   4.0365   0.3209 0.2426157 0.4381669 
1 1 1    3    7   19 o   3.5193   0.3458   11.196   2.2870   17.799   4.1849   8.3845   2.7308   4.1720   0.5015   2.8666   0.4763 1.305477 0.6916803 
1 1 1    3    7   20 o   4.1172   0.2702   17.211   2.2209   17.447   3.0657   16.952   3.2217   4.1487   0.3695   4.0856   0.3943 0.6307745E-01 0.5403357 
1 1 1    3    7   21 o   2.3137   0.5070   4.2030   2.4255   9.8000   4.8413   2.3274   2.8025   2.9577   0.7994   1.6697   0.6239 1.288033 1.014035 
1 1 1    3    7   22 o   1.8536   0.4670   3.2149   2.1789   3.2801   3.1808   3.1573   2.9909   1.8744   0.6702   1.8327   0.6505 0.4174685E-01 0.9339758 
1 1 1    3    7   23 f   2.6023   0.4920   7.5349   2.5942   8.2435   3.3004   6.3893   4.1966   2.7614   0.6135   2.4432   0.7694 0.3182089 0.9840928 
1 1 1    3    7   24 o   2.6780   0.5171   7.7726   2.7835   9.1404   4.5409   6.9494   3.5229   2.8486   0.7760   2.5075   0.6837 0.3410695 1.034197 
1 1 1    3    7   25 o   2.0283   0.8040   3.6977   4.8526   3.6977   4.8526   0.0000   0.0000   2.0283   0.8040  ?   ?       ?      ? 
1 1 1    3    7   26 o   1.8616   0.5925  -0.4697   4.8116  -4.9000   7.2603   3.0000   6.4251   1.6746   0.7960   2.0487   0.8778 -0.3741146 1.185012 
1 1 1    3    7   27 o   1.9223   0.5298   3.6943   2.8428   4.2162   4.7718   3.4071   3.5395   2.0168   0.7979   1.8277   0.6971 0.1891735 1.059527 
1 1 1    3    8    0 o   19.959   0.9796  405.750   38.667  413.200   54.683  398.300   54.683   20.148   1.3716   19.769   1.3991 -0.000000 0.000000 
1 1 1    3    8    1 o   19.899   0.8224  402.180   31.354  384.400   51.855  412.427   39.366   19.531   1.3275   20.267   0.9712 -0.7355289 1.644832 
1 1 1    3    8    2 o   11.820   0.6072  139.326   14.289  131.800   19.141  148.800   21.476   11.463   0.8349   12.177   0.8818 -0.7146845 1.214350 
1 1 1    3    8    3 o   11.309   0.5846  128.233   13.218  126.300   18.389  130.300   19.012   11.221   0.8194   11.397   0.8341 -0.1756887 1.169207 
1 1 1    3    8    4 o   14.311   0.7120  204.570   20.292  193.600   27.216  218.300   30.449   13.883   0.9802   14.739   1.0330 -0.8554363 1.424000 
1 1 1    3    8    5 o   17.808   0.8695  319.377   30.963  315.700   43.369  323.200   44.219   17.704   1.2249   17.912   1.2344 -0.2080479 1.738953 
1 1 1    3    8    6 o   22.923   1.0999  531.982   50.412  538.700   72.225  525.600   70.398   23.062   1.5659   22.784   1.5449 0.2782917 2.199703 
1 1 1    3    8    7 o   15.637   0.3499  248.054   10.798  215.200   15.863  276.422   14.740   14.657   0.5412   16.616   0.4436 -1.959243 0.6997025 
1 1 1    3    8    8 o   17.202   0.2531  294.797   8.6651  282.770   11.610  309.920   13.019   16.809   0.3454   17.596   0.3699 -0.7873516 0.5061025 
1 1 1    3    8    9 f   22.918   0.3433  526.200   15.367  524.977   19.704  528.098   24.551   22.890   0.4304   22.946   0.5350 -0.5586052E-01 0.6866214 
1 1 1    3    8   10 o   7.3459   0.1795   54.272   2.6190   51.619   3.8798   56.493   3.5499   7.1796   0.2702   7.5121   0.2363 -0.3325801 0.3589353 
1 1 1    3    8   11 o   6.4868   0.1545   42.222   2.0043   43.109   2.8205   41.318   2.8486   6.5559   0.2151   6.4177   0.2219 0.1382842 0.3090777 
1 1 1    3    8   12 o   5.0077   0.1778   24.654   1.7748   23.810   2.3978   25.677   2.6394   4.9112   0.2441   5.1042   0.2586 -0.1929607 0.3555871 
1 1 1    3    8   13 o   7.3603   0.1685   57.125   2.4800   58.355   3.5055   55.893   3.5090   7.4441   0.2355   7.2765   0.2411 0.1676149 0.3370145 
1 1 1    3    8   14 o   1.9788   0.4062   3.3656   1.4609   5.7000   3.2083   2.7549   1.6409   2.3255   0.6595   1.6322   0.4744 0.6932740 0.8123496 
1 1 1    3    8   15 o   1.6159   0.4064   2.2130   1.5152   2.1180   1.7725   2.4707   2.9200   1.4940   0.5021   1.7377   0.6392 -0.2436967 0.8128331 
1 1 1    3    8   16 o   3.4712   0.2909   12.088   2.0002   11.294   2.6225   13.191   3.0927   3.3387   0.3927   3.6037   0.4291 -0.2649446 0.5816999 
1 1 1    3    8   17 o   2.2085   0.4138   5.8358   1.9209   3.0883   3.3249   7.2123   2.3534   1.8262   0.6801   2.5907   0.4716 -0.7644916 0.8276147 
1 1 1    3    8   18 o   3.2956   0.3625   11.166   2.3011   14.150   3.4746   8.8348   3.0712   3.7143   0.4677   2.8769   0.5539 0.8373976 0.7249312 
1 1 1    3    8   19 o   2.2191   0.5288   4.7488   2.8852   2.6662   4.1523   6.6930   4.0118   1.9329   0.7503   2.5053   0.7455 -0.5724030 1.057693 
1 1 1    3    8   20 o   3.4102   0.4090   11.462   2.5233   14.404   4.7014   10.272   2.9905   3.6550   0.6678   3.1653   0.4724 0.4896321 0.8179477 
1 1 1    3    8   21 o   1.9997   0.4509   3.5597   2.1823   6.7606   3.3478   1.1944   2.8778   2.4857   0.6617   1.5137   0.6126 0.9720057 0.9017047 
1 1 1    3    8   22 o   1.6315   0.4502   1.8450   2.1285   2.3208   2.8336   1.2288   3.2246   1.6762   0.6271   1.5868   0.6461 0.8945525E-01 0.9004364 
1 1 1    3    8   23 o   3.2478   0.5967   11.528   3.4598   11.392   3.9250   12.000   7.3267   3.2515   0.6263   3.2441   1.0159 0.7437944E-02 1.193390 
1 1 1    3    8   24 o   2.5713   0.6297   6.3869   3.4425   5.4574   3.9088   9.6000   7.2676   2.2511   0.7454   2.8916   1.0152 -0.6404288 1.259454 
1 1 1    3    8   25 o   2.0050   0.5172   4.4343   2.7543   5.5440   3.3530   2.1319   4.8297   2.1763   0.6880   1.8337   0.7724 0.3426158 1.034374 
1 1 1    3    8   26 o   2.2055   0.6565   3.8864   3.6800   6.7000   10.052   3.4509   3.9546   2.5224   1.0896   1.8887   0.7325 0.6336600 1.312911 
1 1 1    3    8   27 o   2.5085   0.4828   7.9344   2.7421   11.468   3.7383   3.8196   4.0343   3.1174   0.6214   1.8997   0.7390 1.217744 0.9655228 
1 1 1    3    9    0 f   28.040   1.3550  804.050   75.127  833.500  106.245  774.600  106.245   28.573   1.8778   27.507   1.9539 -0.000000 0.000000 
1 1 1    3    9    1 o   10.601   0.4834  111.812   9.5631  114.900   17.013  110.386   11.563   10.703   0.7947   10.499   0.5507 0.2043257 0.9668629 
1 1 1    3    9    2 o   15.663   0.7684  245.664   23.991  234.800   32.373  258.900   35.734   15.283   1.0591   16.043   1.1137 -0.7606659 1.536889 
1 1 1    3    9    3 o   16.225   0.7949  264.735   25.782  260.300   35.823  269.500   37.134   16.085   1.1135   16.365   1.1346 -0.2799072 1.589710 
1 1 1    3    9    4 o   14.730   0.7294  218.144   21.486  218.800   30.525  217.500   30.247   14.751   1.0347   14.708   1.0283 0.4339218E-01 1.458716 
1 1 1    3    9    5 o   23.078   0.5363  533.526   24.697  545.100   36.348  523.600   33.660   23.309   0.7797   22.848   0.7366 0.4602108 1.072628 
1 1 1    3    9    6 o   14.437   0.3983  208.850   11.500  206.600   16.264  211.100   16.264   14.359   0.5663   14.515   0.5602 -0.1558466 0.7965856 
1 1 1    3    9    7 o   17.781   0.3833  321.637   13.349  289.500   20.471  345.412   17.607   16.992   0.6024   18.570   0.4741 -1.577908 0.7665462 
1 1 1    3    9    8 o   3.7311   0.2659   13.955   1.9742   14.068   2.6657   13.816   2.9380   3.7483   0.3556   3.7140   0.3955 0.3430176E-01 0.5318701 
1 1 1    3    9    9 f   16.757   0.2505  281.289   8.3889  277.547   11.636  285.339   12.106   16.641   0.3496   16.872   0.3587 -0.2309971 0.5009178 
1 1 1    3    9   10 o   13.896   0.1800  193.724   5.0026  194.945   7.0229  192.467   7.1278   13.941   0.2519   13.851   0.2573 0.8976746E-01 0.3600565 
1 1 1    3    9   11 o   4.3389   0.2116   16.676   1.7196   18.388   3.1097   15.921   2.0639   4.5580   0.3411   4.1198   0.2505 0.4382062 0.4232121 
1 1 1    3    9   12 o   5.9084   0.1688   34.447   1.9919   32.023   2.7930   36.955   2.8416   5.6990   0.2450   6.1178   0.2322 -0.4187231 0.3376115 
1 1 1    3    9   13 o   4.6011   0.2194   21.343   2.0051   21.280   2.6839   21.423   3.0165   4.5957   0.2920   4.6066   0.3274 -0.1096344E-01 0.4387037 
1 1 1    3    9   14 f   8.1100   0.1594   65.937   2.5858   65.231   3.6574   66.643   3.6564   8.0665   0.2267   8.1535   0.2242 -0.8705425E-01 0.3188567 
1 1 1    3    9   15 o   3.3914   0.2656   11.724   1.7766   10.679   2.6724   12.551   2.3782   3.2518   0.4109   3.5310   0.3368 -0.2792814 0.5312731 
1 1 1    3    9   16 o   4.6192   0.3227   21.197   2.3434   23.300   5.4501   20.721   2.5955   4.7135   0.5781   4.5249   0.2868 0.1885490 0.6453671 
1 1 1    3    9   17 o   4.2009   0.2829   17.760   2.3332   13.645   3.0724   23.367   3.5863   3.6321   0.4229   4.7697   0.3759 -1.137610 0.5658796 
1 1 1    3    9   18 o   2.2442   0.4519   4.7597   1.9703   7.1725   3.7328   3.8279   2.3198   2.5763   0.7043   1.9120   0.5664 0.6643860 0.9037888 
1 1 1    3    9   19 f   4.0432   0.2617   16.589   2.0992   19.284   3.0083   14.031   2.9307   4.3674   0.3444   3.7191   0.3940 0.6483550 0.5233082 
1 1 1    3    9   20 o   3.8104   0.3248   14.796   2.4481   18.118   3.6197   11.997   3.3234   4.2077   0.4301   3.4130   0.4869 0.7946768 0.6496571 
1 1 1    3    9   21 o   3.6411   0.3933   13.984   2.5204   14.020   2.9997   13.900   4.6481   3.7059   0.4047   3.5764   0.6746 0.1295538 0.7866705 
1 1 1    3    9   22 o   3.0419   0.5352   10.142   3.2273   11.181   4.8739   9.3298   4.3067   3.1752   0.7744   2.9086   0.7389 0.2665370 1.070369 
1 1 1    3    9   23 o   1.9227   0.4757   3.5173   2.2875   4.5099   3.2360   2.5257   3.2342   2.0822   0.6777   1.7633   0.6678 0.3189728 0.9514216 
1 1 1    3    9   24 f   3.1087   0.5297   8.5427   2.9141   18.100   6.2145   5.8489   3.2993   3.9354   0.8163   2.2820   0.6754 1.653461 1.059480 
1 1 1    3    9   25 o   2.5688   0.5688   8.0465   3.1620   6.9429   3.9730   9.9533   5.2223   2.3768   0.7487   2.7608   0.8565 -0.3840337 1.137609 
1 1 1    3    9   26 f   2.5000   0.6183   7.8406   3.8239   7.0537   5.4174   8.6219   5.3984   2.4015   0.8726   2.5985   0.8763 -0.1969566 1.236612 
1 1 1    3    9   27 o   2.1338   0.5528   5.5785   3.0776   4.9142   4.1707   6.3726   4.5600   2.0348   0.7610   2.2328   0.8020 -0.1979821 1.105582 
1 1 1    3   10    0 o   25.352   1.7424  656.800   87.387  656.800   87.387   0.0000   0.0000   25.352   1.7424   25.352   1.7424 -0.000000 0.000000 
1 1 1    3   10    1 o   14.411   0.3380  208.579   9.2636  205.800   15.710  210.059   11.470   14.334   0.5480   14.487   0.3958 -0.1530733 0.6760179 
1 1 1    3   10    2 o   36.184   1.0762  1317.40   77.885   0.0000   0.0000  1317.40   77.885  ?   ?    36.184   1.0762      ?      ? 
1 1 1    3   10    3 o   19.924   0.4741  395.491   18.774  377.300   24.958  419.200   28.493   19.402   0.6432   20.446   0.6968 -1.044817 0.9482426 
1 1 1    3   10    4 o   25.966   0.5781  676.936   30.004  678.900   43.170  675.100   41.730   26.001   0.8302   25.932   0.8046 0.6958580E-01 1.156105 
1 1 1    3   10    5 f   21.580   0.7226  467.400   31.188  467.400   31.188   0.0000   0.0000   21.580   0.7226  ?   ?       ?      ? 
1 1 1    3   10    6 o   7.7132   0.3318   59.547   5.1185   0.0000   0.0000   59.547   5.1185  ?   ?    7.7132   0.3318      ?      ? 
1 1 1    3   10    7 o   14.782   0.3574  219.710   9.9106  217.600   17.293  220.742   12.094   14.721   0.5874   14.843   0.4074 -0.1217375 0.7148229 
1 1 1    3   10    8 o   18.419   0.4046  344.988   14.228  329.000   23.697  354.001   17.792   18.063   0.6559   18.774   0.4738 -0.7108440 0.8091860 
1 1 1    3   10    9 o   12.552   0.2053  158.062   4.9981  157.653   6.3325  158.740   8.1397   12.537   0.2526   12.568   0.3238 -0.3094006E-01 0.4106666 
1 1 1    3   10   10 o   2.5171   0.3683   18.190   1.8263   20.174   2.5418   16.073   2.6258   3.0037   0.4231   2.0305   0.6029 0.9731710 0.7365218 
1 1 1    3   10   11 o   4.7554   0.2514   22.031   2.3890   23.298   3.4645   20.884   3.2986   4.8851   0.3546   4.6257   0.3566 0.2593961 0.5028574 
1 1 1    3   10   12 o   10.967   0.1841  121.341   4.0001  120.873   6.0842  121.696   5.3086   10.942   0.2780   10.992   0.2415 -0.5003262E-01 0.3682542 
1 1 1    3   10   13 o   3.5902   0.2098   12.956   1.5050   12.782   2.1738   13.117   2.0856   3.5666   0.3048   3.6139   0.2886 -0.4735947E-01 0.4196876 
1 1 1    3   10   14 o   2.9802   0.2887   8.7017   1.6727   7.9548   2.0946   10.017   2.7793   2.8107   0.3726   3.1497   0.4412 -0.3389740 0.5774814 
1 1 1    3   10   15 o   6.3641   0.1959   41.086   2.4610   38.888   3.7400   42.765   3.2682   6.2087   0.3012   6.5196   0.2506 -0.3109112 0.3918405 
1 1 1    3   10   16 f   2.6389   0.6320   7.9878   4.0337   6.0000   5.6198   10.100   5.7931   2.3821   0.8848   2.8957   0.9027 -0.5135818 1.264035 
1 1 1    3   10   17 f   3.0265   0.5343   10.262   3.2011   9.1000   5.0533   11.040   4.1371   2.8653   0.8324   3.1877   0.6702 -0.3224051 1.068641 
1 1 1    3   10   18 f   2.4817   0.3964   6.5438   1.9311   7.9838   2.7921   5.2231   2.6738   2.7496   0.5269   2.2137   0.5923 0.5359414 0.7927421 
1 1 1    3   10   19 f   4.8366   0.2696   24.216   2.5557   28.247   3.5090   19.662   3.7297   5.2826   0.3321   4.3905   0.4247 0.8921041 0.5391811 
1 1 1    3   10   20 o   4.4062   0.3419   20.054   3.0045   21.613   4.2297   18.467   4.2686   4.5854   0.4612   4.2271   0.5049 0.3582287 0.6838507 
1 1 1    3   10   21 o   3.0645   0.6234   7.3605   3.8639   3.5341   4.4493   19.100   7.7933   2.0582   0.7824   4.0708   0.9708 -2.012592 1.246846 
1 1 1    3   10   22 o   2.7567   0.5191   8.0923   3.2226   13.265   4.5984   3.1000   4.5176   3.4964   0.6821   2.0171   0.7827 1.479254 1.038236 
1 1 1    3   10   23 o   2.7101   0.6608   7.7423   3.6838   7.8501   4.0333   7.2000   9.0474   2.6483   0.7353   2.7719   1.0981 -0.1235776 1.321553 
1 1 1    3   10   24 o   3.3180   0.4531   12.469   2.8837   12.025   3.8637   13.028   4.3326   3.2656   0.6141   3.3703   0.6664 -0.1046846 0.9061951 
1 1 1    3   10   25 f   2.0461   0.5917   3.2759   3.8510   6.5287   6.0247   1.0287   5.0077   2.3452   0.9056   1.7469   0.7617 0.5983517 1.183389 
1 1 1    3   10   26 f   2.6676   0.6267   9.4052   4.0640   6.4410   5.8628   12.147   5.6385   2.3111   0.8931   3.0241   0.8795 -0.7129817 1.253453 
1 1 1    3   11    0 o   37.885   1.1147  1444.70   84.294  1444.70   84.294   0.0000   0.0000   37.885   1.1147   37.885   1.1147 -0.000000 0.000000 
1 1 1    3   11    1 o   8.0853   0.2748   66.019   4.2087   63.600   7.1519   67.300   5.2054   7.9697   0.4487   8.2010   0.3174 -0.2312365 0.5495865 
1 1 1    3   11    2 o   34.273   0.7315  1183.41   50.139  1182.00   71.023  1184.80   70.792   34.252   1.0368   34.294   1.0321 -0.4167938E-01 1.462926 
1 1 1    3   11    3 o   14.838   0.3994  220.641   11.847  219.200   16.435  222.200   17.092   14.789   0.5557   14.888   0.5740 -0.9972191E-01 0.7988984 
1 1 1    3   11    4 o   12.193   0.3640  147.985   8.8396  138.100   11.868  160.300   13.247   11.739   0.5055   12.646   0.5238 -0.9073763 0.7279235 
1 1 1    3   11    5 o   7.2339   0.3192   52.411   4.6160   53.400   6.6679   51.500   6.3965   7.2993   0.4567   7.1686   0.4461 0.1306605 0.6384874 
1 1 1    3   11    6 o   11.075   0.3581  123.051   7.9291  119.800   11.052  126.500   11.383   10.924   0.5058   11.226   0.5070 -0.3012257 0.7161728 
1 1 1    3   11    7 o   2.5558   0.4669   6.6071   2.6455   2.4000   3.7016   11.000   3.7824   1.8607   0.7121   3.2509   0.6040 -1.390277 0.9337224 
1 1 1    3   11    8 o   4.0211   0.3500   16.592   2.6503   15.900   4.5428   16.948   3.2632   3.9460   0.5756   4.0961   0.3983 -0.1501870 0.7000129 
1 1 1    3   11    9 o   6.2244   0.2287   34.449   2.8420   36.654   4.1729   32.542   3.8814   6.4139   0.3253   6.0350   0.3216 0.3789067 0.4574204 
1 1 1    3   11   10 o   6.3631   0.2170   39.058   2.6879   36.879   3.3876   42.762   4.4163   6.1171   0.2769   6.6092   0.3341 -0.4920425 0.4339344 
1 1 1    3   11   11 o   11.777   0.2021  140.209   4.7559  136.665   6.5687  144.115   6.8948   11.623   0.2826   11.932   0.2889 -0.3094511 0.4041416 
1 1 1    3   11   12 o   6.1384   0.2267   37.267   2.7324   34.834   3.4958   41.088   4.3806   5.8876   0.2969   6.3892   0.3428 -0.5015306 0.4534938 
1 1 1    3   11   13 o   3.4362   0.2693   12.056   1.8163   10.872   2.7680   12.951   2.4069   3.2833   0.4215   3.5891   0.3353 -0.3057494 0.5386198 
1 1 1    3   11   14 o   6.4627   0.2048   41.997   2.6375   47.082   3.8037   37.288   3.6604   6.8407   0.2780   6.0846   0.3008 0.7560883 0.4095938 
1 1 1    3   11   15 o   2.2913   0.3991   6.0594   1.8431   7.1472   2.2615   3.9081   3.1805   2.6295   0.4300   1.9531   0.6724 0.6763703 0.7981336 
1 1 1    3   11   16 f   1.5514   0.4216   1.8417   1.8382   1.9138   2.6686   1.7766   2.5356   1.5736   0.6040   1.5292   0.5884 0.4436707E-01 0.8432244 
1 1 1    3   11   17 o   1.9839   0.5794   1.4488   3.7693   0.0000   5.2419   3.0000   5.4241   1.8289   0.7884   2.1390   0.8493 -0.3101538 1.158858 
1 1 1    3   11   18 o   4.7832   0.2964   22.989   2.8153   19.691   3.7729   27.132   4.2287   4.3989   0.4289   5.1676   0.4092 -0.7686958 0.5927230 
1 1 1    3   11   19 o   2.3791   0.4180   6.2046   1.9949   5.0898   2.9406   7.1552   2.7152   2.1759   0.6358   2.5823   0.5430 -0.4063909 0.8360878 
1 1 1    3   11   20 o   4.1762   0.3010   17.888   2.5048   17.245   3.6655   18.450   3.4307   4.1009   0.4469   4.2515   0.4035 -0.1506114 0.6020910 
1 1 1    3   11   21 o   2.9067   0.5045   9.1522   2.9436   6.9032   3.9967   11.819   4.3518   2.5185   0.7428   3.2949   0.6828 -0.7763543 1.008927 
1 1 1    3   11   22 f   2.4053   0.5648   6.0437   3.1742   6.9053   4.6522   5.2932   4.3419   2.5296   0.8116   2.2810   0.7856 0.2486060 1.129508 
1 1 1    3   11   23 o   2.4370   0.6490   3.8730   3.5033   11.800   8.2954   2.1523   3.8649   3.0980   1.0848   1.7759   0.7130 1.322034 1.298092 
1 1 1    3   11   24 o   2.8388   0.5027   9.6511   2.7940   10.173   4.5079   9.3257   3.5604   2.8605   0.7706   2.8171   0.6457 0.4341888E-01 1.005411 
1 1 1    3   11   25 o   2.9955   0.6150   11.187   4.0827   7.0081   5.4870   16.372   6.1110   2.4016   0.8773   3.5893   0.8621 -1.187711 1.229987 
1 1 1    3   11   26 o   2.1129   0.5552   5.1657   3.3035   7.6313   4.5391   2.3890   4.8169   2.4195   0.8034   1.8064   0.7667 0.6130770 1.110475 
1 1 1    3   12    0 o   17.140   0.6055  295.400   20.698  295.400   20.698   0.0000   0.0000   17.140   0.6055   17.140   0.6055 -0.000000 0.000000 
1 1 1    3   12    1 o   15.666   0.5819  246.300   18.233  246.300   18.233   0.0000   0.0000   15.666   0.5819  ?   ?       ?      ? 
1 1 1    3   12    2 o   4.9338   0.4543   24.400   4.4824   0.0000   0.0000   24.400   4.4824  ?   ?    4.9338   0.4543      ?      ? 
1 1 1    3   12    3 o   5.5402   0.3163   30.777   3.5009   32.600   4.9827   29.000   4.9199   5.7025   0.4369   5.3778   0.4574 0.3247156 0.6325358 
1 1 1    3   12    4 o   2.6866   0.3953   7.0324   2.1066   11.300   3.3010   4.1000   2.7363   3.3549   0.4920   2.0184   0.6190 1.336450 0.7906740 
1 1 1    3   12    5 o   5.7180   0.3125   32.836   3.5728   33.400   5.1163   32.300   4.9915   5.7657   0.4437   5.6702   0.4401 0.9553003E-01 0.6249644 
1 1 1    3   12    6 o   10.734   0.3094  114.188   6.5805  101.700   8.6232  131.600   10.182   10.045   0.4292   11.424   0.4457 -1.378197 0.6187431 
1 1 1    3   12    7 o   5.7063   0.3118   36.058   3.2297   27.000   5.4485   40.965   4.0102   5.0681   0.5375   6.3445   0.3160 -1.276466 0.6235580 
1 1 1    3   12    8 o   6.8008   0.2801   43.343   3.5278   48.000   6.4962   41.396   4.2013   7.0929   0.4579   6.5086   0.3228 0.5843382 0.5602398 
1 1 1    3   12    9 o   3.5220   0.3630   10.566   2.3997   14.900   4.4366   8.7744   2.8530   4.0039   0.5540   3.0401   0.4692 0.9638023 0.7260388 
1 1 1    3   12   10 o   9.1501   0.2408   84.839   4.3990   78.254   6.1159   91.897   6.3320   8.7796   0.3483   9.5206   0.3325 -0.7409468 0.4815595 
1 1 1    3   12   11 o   2.5303   0.4268   6.6559   2.1926   4.1266   2.9818   9.6334   3.2352   2.0278   0.6497   3.0329   0.5538 -1.005061 0.8536422 
1 1 1    3   12   12 o   2.8443   0.3488   8.2599   1.8637   8.5500   3.1035   8.0962   2.3308   2.8545   0.5636   2.8340   0.4112 0.2052474E-01 0.6976773 
1 1 1    3   12   13 o   3.4421   0.4398   12.668   2.7725   13.276   3.4190   11.500   4.7381   3.6157   0.4728   3.2684   0.7418 0.3473191 0.8796758 
1 1 1    3   12   14 o   2.1016   0.7175   4.5650   3.6198   0.0000   0.0000   4.5650   3.6198  ?   ?    2.1016   0.7175      ?      ? 
1 1 1    3   12   15 o   2.8469   0.5039   5.1629   2.7320   19.200   6.1687   1.7379   3.0471   4.0951   0.7817   1.5988   0.6360 2.496249 1.007766 
1 1 1    3   12   16 o   3.5309   0.3267   12.729   2.2838   12.730   3.0257   12.727   3.4818   3.5363   0.4278   3.5255   0.4938 0.1081967E-01 0.6533485 
1 1 1    3   12   17 o   2.0169   0.5678   2.9105   2.9601   3.6242   3.2471  -0.6000   7.2015   1.9528   0.6790   2.0811   0.9103 -0.1283065 1.135621 
1 1 1    3   12   18 o   7.3119   0.1921   53.921   2.7898   53.938   4.1975   53.907   3.7337   7.3093   0.2871   7.3144   0.2552 -0.5151272E-02 0.3841727 
1 1 1    3   12   19 o   3.8329   0.3176   15.157   2.3639   10.829   3.2540   19.993   3.4398   3.2378   0.5025   4.4279   0.3884 -1.190107 0.6351189 
1 1 1    3   12   20 o   4.3539   0.3085   18.732   2.6144   22.297   4.3409   16.704   3.2750   4.6609   0.4657   4.0469   0.4046 0.6139655 0.6169102 
1 1 1    3   12   21 f   2.0025   0.5461   2.9765   3.1317   4.3373   4.5014   1.7000   4.3596   2.1700   0.7943   1.8351   0.7497 0.3348738 1.092255 
1 1 1    3   12   22 o   2.3639   0.6384   5.0616   3.9148   5.0467   4.6138   5.1000   7.3974   2.2475   0.8068   2.4802   0.9896 -0.2327187 1.276832 
1 1 1    3   12   23 o   2.5056   0.5636   7.6260   3.2369   8.8304   4.0669   5.5443   5.3467   2.7368   0.7297   2.2744   0.8593 0.4624782 1.127286 
1 1 1    3   12   24 o   2.6805   0.7041   9.4590   4.8445   8.3978   5.9725   11.500   8.2831   2.5401   0.9172   2.8209   1.0686 -0.2807822 1.408262 
1 1 1    3   12   25 o   1.8834   0.5736   2.0253   3.9020   1.5000   5.9522   2.4211   5.1671   1.8851   0.8260   1.8817   0.7961 0.3378987E-02 1.147170 
1 1 1    3   12   26 o   2.0596   0.5501   3.9179   2.9253   8.7426   5.4227   1.9377   3.4741   2.5135   0.8772   1.6057   0.6640 0.9078523 1.100213 
1 1 1    3   13    0 o   5.1222   0.4497   26.900   4.5254   26.900   4.5254   0.0000   0.0000   5.1222   0.4497   5.1222   0.4497 -0.000000 0.000000 
1 1 1    3   13    1 o   8.0505   0.4224   65.100   6.8004   65.100   6.8004   0.0000   0.0000   8.0505   0.4224  ?   ?       ?      ? 
1 1 1    3   13    2 o   14.862   0.3106  222.083   9.2223  224.500   13.387  219.900   12.723   14.937   0.4481   14.786   0.4302 0.1502085 0.6212187 
1 1 1    3   13    3 o   12.153   0.3024  148.264   7.3308  154.900   10.855  142.700   9.9399   12.400   0.4377   11.906   0.4174 0.4944038 0.6048396 
1 1 1    3   13    4 o   3.7879   0.3904   14.848   2.8498   12.000   3.9623   17.900   4.1018   3.3764   0.6092   4.1993   0.4884 -0.8229587 0.7807757 
1 1 1    3   13    5 o   15.999   0.3276  268.267   10.474  264.600   14.472  272.300   15.178   15.897   0.4552   16.100   0.4714 -0.2034931 0.6552635 
1 1 1    3   13    6 o   11.348   0.3069  120.445   6.9400  123.900   10.327  117.600   9.3717   11.521   0.4482   11.174   0.4193 0.3462048 0.6137792 
1 1 1    3   13    7 o   16.533   0.2717  269.918   8.7440  251.900   13.861  281.828   11.269   16.122   0.4299   16.945   0.3325 -0.8229103 0.5434816 
1 1 1    3   13    8 o   4.2596   0.4144   21.512   3.5304   0.0000   0.0000   21.512   3.5304  ?   ?    4.2596   0.4144      ?      ? 
1 1 1    3   13    9 o   14.220   0.3301  208.752   8.8670  197.900   15.054  214.517   10.972   13.886   0.5420   14.554   0.3770 -0.6678581 0.6602300 
1 1 1    3   13   10 o   5.7316   0.3427   32.008   3.6250   30.171   4.3028   36.500   6.7290   5.4708   0.3933   5.9925   0.5615 -0.5217028 0.6854781 
1 1 1    3   13   11 o   9.5618   0.2325   91.902   4.4463   94.334   6.3089   89.501   6.2673   9.6880   0.3256   9.4356   0.3321 0.2524128 0.4650975 
1 1 1    3   13   12 o   10.542   0.1891  111.681   3.9848  111.768   5.7133  111.599   5.5606   10.545   0.2709   10.539   0.2638 0.6630898E-02 0.3781279 
1 1 1    3   13   13 o   2.9123   0.3558   8.9297   2.0260   8.8571   2.9390   8.9955   2.7968   2.8751   0.5307   2.9495   0.4741 -0.7443261E-01 0.7116048 
1 1 1    3   13   14 o   6.2062   0.2698   39.580   3.3353   38.558   4.4994   40.826   4.9693   6.1242   0.3673   6.2882   0.3951 -0.1640387 0.5395061 
1 1 1    3   13   15 o   4.4456   0.3131   20.348   2.7020   19.454   4.3252   20.920   3.4603   4.3529   0.4968   4.5383   0.3812 -0.1854076 0.6262301 
1 1 1    3   13   16 o   2.2334   0.5254   4.3264   3.0644   8.2399   4.3134   0.3383   4.3543   2.7579   0.7584   1.7089   0.7272 1.048955 1.050703 
1 1 1    3   13   17 o   6.8295   0.2159   47.189   2.8924   46.697   4.5409   47.525   3.7521   6.7927   0.3342   6.8663   0.2732 -0.7356930E-01 0.4317112 
1 1 1    3   13   18 o   3.1908   0.3588   10.720   2.2179   11.234   2.9996   10.099   3.2942   3.3075   0.4534   3.0741   0.5563 0.2333832 0.7176737 
1 1 1    3   13   19 o   2.2027   0.7980   4.6119   4.5260   4.6119   4.5260   0.0000   0.0000   2.2027   0.7980  ?   ?       ?      ? 
1 1 1    3   13   20 o   4.1785   0.3874   18.534   3.0063   16.705   5.1835   19.462   3.6903   3.9905   0.6495   4.3665   0.4226 -0.3759890 0.7748540 
1 1 1    3   13   21 o   2.9174   0.6239   9.2314   3.8668   7.9487   4.9062   11.335   6.2824   2.6844   0.8298   3.1503   0.9318 -0.4658539 1.247728 
1 1 1    3   13   22 o   2.9790   0.7862   10.334   4.7522   10.334   4.7522   0.0000   0.0000   2.9790   0.7862  ?   ?       ?      ? 
1 1 1    3   13   23 f   2.6002   0.6791   5.6569   3.8957   17.200   9.0028   2.9976   4.3212   3.3426   1.1316   1.8577   0.7510 1.484891 1.358130 
1 1 1    3   13   24 o   3.4454   0.4964   14.067   3.3398   15.455   4.5271   12.411   4.9473   3.7184   0.6087   3.1725   0.7842 0.5458674 0.9927403 
1 1 1    3   13   25 o   2.3925   0.8033   7.4157   4.5368   7.4157   4.5368   0.0000   0.0000   2.3925   0.8033  ?   ?       ?      ? 
1 1 1    3   14    0 o   20.588   0.4774  441.700   19.634  441.700   19.634   0.0000   0.0000   20.588   0.4774   20.588   0.4774 -0.000000 0.000000 
1 1 1    3   14    1 o   9.5605   0.4371  101.000   8.3572  101.000   8.3572   0.0000   0.0000   9.5605   0.4371  ?   ?       ?      ? 
1 1 1    3   14    2 o   6.3101   0.6057   81.300   7.6442   81.300   7.6442   0.0000   0.0000   6.3101   0.6057  ?   ?       ?      ? 
1 1 1    3   14    3 o   18.343   0.3119  314.423   11.436  319.100   16.502  310.100   15.863   18.490   0.4462   18.197   0.4359 0.2924004 0.6237938 
1 1 1    3   14    4 o   10.328   0.2989  103.035   6.1630  108.700   9.0319   98.100   8.4306   10.595   0.4262   10.060   0.4190 0.5353680 0.5977040 
1 1 1    3   14    5 o   8.2740   0.3000   66.200   4.9614   63.100   7.0164   69.300   7.0164   8.0867   0.4338   8.4614   0.4146 -0.3746672 0.6000916 
1 1 1    3   14    6 o   24.322   0.1655  141.487   8.0392  143.300   11.767  139.900   11.009   24.973   0.2356   23.672   0.2325 1.300724 0.3310276 
1 1 1    3   14    7 o   14.102   0.3155  201.066   8.2216  209.600   14.906  197.335   9.8565   14.256   0.5228   13.948   0.3533 0.3079062 0.6309875 
1 1 1    3   14    8 o   5.0896   0.3299   26.101   3.1591   26.700   5.5186   25.810   3.8528   5.1214   0.5388   5.0577   0.3809 0.6374931E-01 0.6598136 
1 1 1    3   14    9 o   5.6145   0.3348   31.794   3.5603   32.100   6.1205   31.638   4.3771   5.6252   0.5440   5.6039   0.3905 0.2125835E-01 0.6696973 
1 1 1    3   14   10 o   4.0972   0.4008   16.492   3.0863   18.700   5.5260   15.492   3.7207   4.2803   0.6455   3.9141   0.4753 0.3662343 0.8016303 
1 1 1    3   14   11 o   9.8497   0.2350   97.604   4.6226  102.640   6.7659   93.195   6.3305   10.087   0.3354   9.6128   0.3293 0.4737930 0.4700100 
1 1 1    3   14   12 o   4.3981   0.3858   19.281   3.2824   16.619   4.0608   24.300   5.5753   3.9947   0.5083   4.8015   0.5806 -0.8067408 0.7716321 
1 1 1    3   14   13 o   5.5069   0.2797   31.441   3.0525   26.568   4.2933   36.423   4.3409   5.0605   0.4242   5.9533   0.3646 -0.8927956 0.5593366 
1 1 1    3   14   14 o   4.4533   0.2718   20.468   2.3652   15.579   3.3526   25.311   3.3372   3.9068   0.4291   4.9998   0.3337 -1.093007 0.5435794 
1 1 1    3   14   15 o   4.4054   0.2973   19.665   2.6103   19.253   3.5337   20.159   3.8728   4.3570   0.4055   4.4537   0.4348 -0.9665585E-01 0.5945380 
1 1 1    3   14   16 o   3.2108   0.4774   10.500   2.9095   8.1428   3.6524   14.592   4.8127   2.7386   0.6719   3.6830   0.6784 -0.9444325 0.9547950 
1 1 1    3   14   17 f   2.1201   0.5010   4.5972   2.5907   2.5819   3.9892   6.0672   3.4070   1.8776   0.7336   2.3626   0.6827 -0.4849591 1.002098 
1 1 1    3   14   18 o   1.8936   0.7316   2.7649   3.9333   0.0000   0.0000   2.7649   3.9333  ?   ?    1.8936   0.7316      ?      ? 
1 1 1    3   14   19 o   2.7586   0.4799   8.2336   2.5977   7.7800   3.3792   8.8889   4.0617   2.6743   0.6403   2.8429   0.7150 -0.1686225 0.9598082 
1 1 1    3   14   20 o   2.7214   0.4892   7.8889   2.8366   4.0747   3.8797   12.270   4.1578   2.0708   0.7402   3.3720   0.6399 -1.301132 0.9784903 
1 1 1    3   14   21 o   2.5847   0.5761   7.6486   3.2475   8.3999   3.8479   5.7891   6.0540   2.7382   0.7000   2.4312   0.9153 0.3070803 1.152263 
1 1 1    3   14   22 f   1.4707   0.4975  -5.4192   3.8988  -6.2057   4.8605  -4.0000   6.5291   1.2885   0.6226   1.6529   0.7763 -0.3644310 0.9950974 
1 1 1    3   14   23 o   2.4873   0.4775   6.3758   2.8060   13.266   4.3676   1.5330   3.6616   3.3563   0.6741   1.6182   0.6765 1.738037 0.9549937 
1 1 1    3   14   24 o   2.0565   0.5515   3.3116   3.5113  -1.4479   4.8375   8.6119   5.1049   1.5302   0.7009   2.5827   0.8517 -1.052468 1.102999 
1 1 1    3   14   25 o   2.7980   0.6727   12.146   4.7071   8.1000   9.0978   13.625   5.5006   2.4281   1.0426   3.1680   0.8503 -0.7398632 1.345420 
1 1 1    3   15    0 o   6.5827   0.4299   43.000   5.6040   43.000   5.6040   0.0000   0.0000   6.5827   0.4299   6.5827   0.4299 -0.000000 0.000000 
1 1 1    3   15    1 o   21.330   0.5553  418.400   23.688  418.400   23.688   0.0000   0.0000   21.330   0.5553  ?   ?       ?      ? 
1 1 1    3   15    2 o   19.214   0.5256  323.400   20.198  323.400   20.198   0.0000   0.0000   19.214   0.5256  ?   ?       ?      ? 
1 1 1    3   15    3 o   17.949   0.4841  425.843   17.342  434.800   25.381  418.000   23.750   17.991   0.7054   17.908   0.6631 0.8279228E-01 0.9681401 
1 1 1    3   15    4 o   6.0240   0.4861   37.700   5.8560   0.0000   0.0000   37.700   5.8560  ?   ?    6.0240   0.4861      ?      ? 
1 1 1    3   15    5 o   3.5738   0.4255   13.317   2.9443   10.900   4.0245   16.100   4.3187   3.1877   0.6532   3.9599   0.5453 -0.7722192 0.8509148 
1 1 1    3   15    6 o   3.2563   0.4844   11.228   3.0473   12.100   4.5173   10.500   4.1279   3.3724   0.6929   3.1402   0.6772 0.2321110 0.9688735 
1 1 1    3   15    7 o   8.2110   0.4805   68.200   7.8902   68.200   7.8902   0.0000   0.0000   8.2110   0.4805  ?   ?       ?      ? 
1 1 1    3   15    8 o   7.6840   0.2970   58.617   4.2555   62.100   7.6280   57.044   5.1276   7.8362   0.4867   7.5319   0.3404 0.3042269 0.5939345 
1 1 1    3   15    9 o   9.9104   0.2933   97.527   5.2995  103.300   9.8873   95.200   6.2774   10.093   0.4898   9.7276   0.3227 0.3657494 0.5865229 
1 1 1    3   15   10 o   11.529   0.3064  134.699   7.0487  125.600   9.5878  145.400   10.398   11.108   0.4316   11.949   0.4351 -0.8417797 0.6128325 
1 1 1    3   15   11 o   6.0851   0.3220   38.936   3.7049   40.146   4.5996   36.700   6.2518   6.2600   0.3674   5.9102   0.5289 0.3497958 0.6439697 
1 1 1    3   15   12 o   4.2882   0.3419   19.007   2.9091   21.033   4.4718   17.520   3.8305   4.4778   0.4993   4.0987   0.4673 0.3790922 0.6838792 
1 1 1    3   15   13 o   6.9195   0.2375   48.343   3.2609   47.531   4.3298   49.408   4.9566   6.8573   0.3157   6.9816   0.3550 -0.1242914 0.4750564 
1 1 1    3   15   14 o   7.6978   0.2017   59.622   3.1027   60.831   4.4974   58.525   4.2861   7.7714   0.2894   7.6242   0.2811 0.1471739 0.4034065 
1 1 1    3   15   15 o   6.9167   0.2668   48.082   3.5124   49.973   6.0174   47.104   4.3259   7.0044   0.4295   6.8289   0.3167 0.1755629 0.5336910 
1 1 1    3   15   16 o   5.3745   0.2649   29.375   2.8348   25.844   3.9386   33.170   4.0834   5.0354   0.3911   5.7136   0.3573 -0.6782241 0.5297550 
1 1 1    3   15   17 o   2.1761   0.6273   2.7172   4.0465   2.0822   4.8880   4.1000   7.2136   1.9461   0.7943   2.4061   0.9712 -0.4599358 1.254647 
1 1 1    3   15   18 o   3.2151   0.4847   12.201   3.0352   15.589   3.8846   6.8895   4.8633   3.8903   0.4993   2.5399   0.8310 1.350424 0.9694408 
1 1 1    3   15   19 f   3.8552   0.4617   14.888   3.3875   20.970   5.5973   11.373   4.2553   4.4781   0.6250   3.2322   0.6798 1.245902 0.9234399 
1 1 1    3   15   20 f   2.8818   0.5574   8.8740   3.4894   14.002   5.2608   4.8453   4.6628   3.5343   0.7663   2.2293   0.8096 1.305020 1.114760 
1 1 1    3   15   21 f   2.8257   0.6131   9.6235   3.7749   10.121   5.7118   9.2377   5.0300   2.8766   0.8963   2.7748   0.8368 0.1017685 1.226208 
1 1 1    3   15   22 f   2.2678   0.6151   6.0623   3.9201   5.3227   5.5072   6.8220   5.5811   2.1844   0.8594   2.3511   0.8801 -0.1666963 1.230109 
1 1 1    3   15   23 o   2.0910   0.6104   3.2407   3.7265   6.8000   7.2134   1.9449   4.3523   2.4240   0.9737   1.7579   0.7364 0.6661266 1.220843 
1 1 1    3   15   24 o   2.1381   0.5788   5.2489   3.3137   6.8671   5.6907   4.4187   4.0761   2.3034   0.8826   1.9727   0.7491 0.3307091 1.157605 
1 1 1    3   16    0 o   30.274   0.7580  936.200   45.831  936.200   45.831   0.0000   0.0000   30.274   0.7580   30.274   0.7580 -0.000000 0.000000 
1 1 1    3   16    1 o   5.0111   0.4841   25.500   4.8513   25.500   4.8513   0.0000   0.0000   5.0111   0.4841  ?   ?       ?      ? 
1 1 1    3   16    2 o   5.5092   0.4881   30.800   5.3776   30.800   5.3776   0.0000   0.0000   5.5092   0.4881  ?   ?       ?      ? 
1 1 1    3   16    3 o   2.4907   0.7375   6.5000   3.9337   6.5000   3.9337   0.0000   0.0000   2.4907   0.7375  ?   ?       ?      ? 
1 1 1    3   16    4 o   16.125   0.3799  263.764   12.251  268.900   17.474  258.800   17.180   16.279   0.5367   15.970   0.5379 0.3091593 0.7598493 
1 1 1    3   16    5 o   7.0964   0.3291   50.796   4.6665   52.900   6.7787   48.900   6.4336   7.2354   0.4684   6.9574   0.4624 0.2779956 0.6581854 
1 1 1    3   16    6 o   5.8013   0.3682   34.114   4.2689   33.500   6.1105   34.700   5.9665   5.7487   0.5315   5.8539   0.5096 -0.1052423 0.7363188 
1 1 1    3   16    7 o   8.7269   0.2851   78.703   4.7427   70.300   7.7723   83.688   5.9863   8.3334   0.4663   9.1204   0.3282 -0.7869349 0.5702398 
1 1 1    3   16    8 o   21.513   0.2506  466.050   9.6361  471.400   18.377  464.021   11.317   21.547   0.4264   21.478   0.2634 0.6864738E-01 0.5012493 
1 1 1    3   16    9 o   3.8731   0.4456   15.431   3.4518   0.0000   0.0000   15.431   3.4518  ?   ?    3.8731   0.4456      ?      ? 
1 1 1    3   16   10 o   14.832   0.2603  228.553   7.3655  218.600   12.266  234.166   9.2112   14.511   0.4226   15.154   0.3039 -0.6427984 0.5205678 
1 1 1    3   16   11 o   2.1501   0.5750   4.1908   3.3774   4.3000   5.0116   4.1000   4.5714   2.1832   0.8302   2.1171   0.7957 0.6614614E-01 1.149948 
1 1 1    3   16   12 o   6.4179   0.2729   41.866   3.4924   45.771   4.9488   37.992   4.9293   6.7207   0.3682   6.1150   0.4030 0.6056809 0.5458927 
1 1 1    3   16   13 o   8.7082   0.2412   76.596   4.1979   76.675   5.8250   76.511   6.0553   8.7146   0.3342   8.7018   0.3479 0.1284409E-01 0.4824427 
1 1 1    3   16   14 o   2.7506   0.5440   8.0474   3.1514   10.666   4.7235   5.9463   4.2307   3.1153   0.7640   2.3860   0.7748 0.7292957 1.088088 
1 1 1    3   16   15 o   2.8305   0.5481   8.9244   3.1717   9.1603   4.1478   8.5924   4.9216   2.8797   0.7216   2.7814   0.8252 0.9836745E-01 1.096253 
1 1 1    3   16   16 o   5.3412   0.2939   29.127   3.1340   29.807   4.5840   28.529   4.2944   5.3971   0.4247   5.2853   0.4063 0.1118217 0.5877017 
1 1 1    3   16   17 o   7.0535   0.2740   52.009   3.7458   43.704   5.7626   58.085   4.9292   6.5342   0.4410   7.5728   0.3255 -1.038613 0.5480496 
1 1 1    3   16   18 o   2.9408   0.9780   9.4669   6.7266   0.0000   0.0000   9.4669   6.7266  ?   ?    2.9408   0.9780      ?      ? 
1 1 1    3   16   19 o   2.6789   0.6903   7.3465   4.7345   7.3768   6.0857   7.3000   7.5353   2.6425   0.9289   2.7154   1.0214 -0.7291937E-01 1.380613 
1 1 1    3   16   20 o   2.8584   0.5632   8.3336   3.4983   4.1424   4.4041   15.500   5.7588   2.0771   0.7809   3.6396   0.8118 -1.562482 1.126439 
1 1 1    3   16   21 o   2.2086   0.6075   4.4793   3.6424   2.4707   4.3775   9.0000   6.5672   1.8071   0.7462   2.6101   0.9588 -0.8029761 1.214983 
1 1 1    3   16   22 o   1.9444   0.6002   1.7971   4.1812   1.7232   5.0753   1.9533   7.3766   1.8229   0.7806   2.0658   0.9119 -0.2428977 1.200366 
1 1 1    3   16   23 o   2.7764   0.6380   11.016   4.3382   6.7000   7.2306   13.444   5.4225   2.3485   0.9632   3.2042   0.8370 -0.8556936 1.276038 
1 1 1    3   17    0 f   1.6497   0.7171   0.6000   3.4596   0.6000   3.4596   0.0000   0.0000   1.6497   0.7171   1.6497   0.7171 -0.000000 0.000000 
1 1 1    3   17    1 o   16.248   0.4532  266.600   14.726  266.600   14.726   0.0000   0.0000   16.248   0.4532  ?   ?       ?      ? 
1 1 1    3   17    2 o   8.6526   0.4474   75.600   7.7430   75.600   7.7430   0.0000   0.0000   8.6526   0.4474  ?   ?       ?      ? 
1 1 1    3   17    3 o   12.705   0.4541  163.100   11.538  163.100   11.538   0.0000   0.0000   12.705   0.4541  ?   ?       ?      ? 
1 1 1    3   17    4 o   5.1565   0.5226   27.000   5.3896   0.0000   0.0000   27.000   5.3896  ?   ?    5.1565   0.5226      ?      ? 
1 1 1    3   17    5 o   4.5826   0.3946   21.766   3.5461   17.100   5.0515   26.300   4.9793   4.0800   0.6191   5.0852   0.4896 -1.005210 0.7892597 
1 1 1    3   17    6 f   3.0949   0.4751   10.322   2.9661   6.2000   4.1562   14.600   4.2344   2.4257   0.7659   3.7642   0.5625 -1.338501 0.9502661 
1 1 1    3   17    7 o   10.502   0.2740  112.250   5.3355  114.200   9.5603  111.368   6.4300   10.525   0.4542   10.479   0.3068 0.4560757E-01 0.5480763 
1 1 1    3   17    8 o   10.354   0.2794  107.746   5.2807  118.100   9.8843  103.610   6.2469   10.630   0.4649   10.078   0.3099 0.5519590 0.5587322 
1 1 1    3   17    9 o   7.6106   0.2885   60.291   4.2103   57.900   6.9381   61.684   5.2971   7.4543   0.4654   7.7669   0.3410 -0.3125687 0.5769373 
1 1 1    3   17   10 o   3.8831   0.5764   16.699   4.4427   22.600   6.3672   11.100   6.2018   4.6286   0.6878   3.1375   0.9252 1.491112 1.152860 
1 1 1    3   17   11 o   6.1777   0.3421   36.768   4.0948   48.700   6.9177   30.332   5.0805   6.9009   0.5012   5.4544   0.4657 1.446503 0.6841893 
1 1 1    3   17   12 o   6.9276   0.3267   47.208   4.2745   54.000   7.5897   44.053   5.1730   7.2621   0.5226   6.5930   0.3923 0.6691456 0.6534268 
1 1 1    3   17   13 o   5.9321   0.3893   36.665   4.2881   35.400   7.5452   37.268   5.2116   5.8197   0.6483   6.0446   0.4311 -0.2249379 0.7785062 
1 1 1    3   17   14 o   3.1857   0.6006   11.418   3.5777   11.558   4.1357   11.000   7.1320   3.2596   0.6571   3.1118   1.0055 0.1477549 1.201194 
1 1 1    3   17   15 o   3.1315   0.5591   8.8125   3.2946   5.7333   3.8343   17.500   6.4404   2.3175   0.7361   3.9455   0.8418 -1.627924 1.118251 
1 1 1    3   17   16 o   6.4559   0.3777   43.027   4.2623   43.300   8.3696   42.931   4.9526   6.4166   0.6522   6.4951   0.3813 -0.7847261E-01 0.7554405 
1 1 1    3   17   17 o   2.9645   0.5845   9.4829   3.3783   10.430   6.2189   9.0866   4.0237   3.0506   0.9328   2.8784   0.7046 0.1722167 1.168991 
1 1 1    3   17   18 o   3.2310   0.5706   11.394   3.5636   10.395   4.4414   13.200   5.9707   3.0597   0.7350   3.4023   0.8731 -0.3425937 1.141269 
1 1 1    3   17   19 o   3.4593   0.4694   13.222   3.1183   12.122   4.1938   14.583   4.6634   3.2983   0.6588   3.6203   0.6687 -0.3220198 0.9387171 
1 1 1    3   17   20 o   1.5076   0.4853  -1.8616   3.2711   0.6797   4.7523  -4.1494   4.5092   1.6942   0.7403   1.3210   0.6278 0.3731607 0.9706430 
1 1 1    3   17   21 o   2.2887   1.0437   2.1000   10.574   0.0000   0.0000   2.1000   10.574  ?   ?    2.2887   1.0437      ?      ? 
1 1 1    3   17   22 o   2.5257   0.6249   6.8769   4.8706  -3.2000   7.3131   14.910   6.5295   1.7477   0.8211   3.3037   0.9421 -1.555958 1.249711 
1 1 1    3   17   23 o   2.0740   0.6733   1.4990   6.0296  -0.8000   7.4693   5.8000   10.216   1.8281   0.8492   2.3200   1.0451 -0.4919263 1.346585 
1 1 1    3   18    1 o   14.362   0.3975  209.400   11.418  209.400   11.418   0.0000   0.0000   14.362   0.3975  ?   ?       ?      ? 
1 1 1    3   18    2 o   4.7536   0.5006   23.200   4.7597   23.200   4.7597   0.0000   0.0000   4.7536   0.5006  ?   ?       ?      ? 
1 1 1    3   18    3 o   15.979   0.3778  260.000   12.072  260.000   12.072   0.0000   0.0000   15.979   0.3778  ?   ?       ?      ? 
1 1 1    3   18    4 o   16.358   0.4115  274.800   13.461  274.800   13.461   0.0000   0.0000   16.358   0.4115  ?   ?       ?      ? 
1 1 1    3   18    5 o   14.628   0.2842  220.761   8.3120  221.200   11.615  220.300   11.901   14.649   0.3964   14.607   0.4074 0.4201698E-01 0.5684141 
1 1 1    3   18    6 o   14.861   0.4222  229.400   12.548   0.0000   0.0000  229.400   12.548  ?   ?    14.861   0.4222      ?      ? 
1 1 1    3   18    7 o   8.7296   0.2579   80.238   4.2347   70.900   7.0933   85.410   5.2786   8.2852   0.4281   9.1739   0.2877 -0.8887091 0.5157642 
1 1 1    3   18    8 o   4.2039   0.4732   19.337   3.5135   17.600   6.2809   20.128   4.2388   3.9810   0.8163   4.4268   0.4788 -0.4458280 0.9463053 
1 1 1    3   18    9 o   2.7958   0.5621   8.5267   3.2882   8.8000   4.4563   8.2000   4.8720   2.8400   0.7667   2.7515   0.8221 0.8850861E-01 1.124142 
1 1 1    3   18   10 o   4.5292   0.4913   20.940   4.4502   0.0000   0.0000   20.940   4.4502  ?   ?    4.5292   0.4913      ?      ? 
1 1 1    3   18   11 o   7.3964   0.3702   56.053   5.4701   60.000   7.8900   52.400   7.5905   7.6496   0.5157   7.1433   0.5313 0.5062900 0.7404350 
1 1 1    3   18   12 o   8.8805   0.3119   80.225   5.0792   81.700   9.2817   79.595   6.0685   8.8995   0.5215   8.8615   0.3424 0.3796005E-01 0.6238409 
1 1 1    3   18   13 o   6.5181   0.3044   43.387   3.9587   47.738   5.7573   39.485   5.4519   6.8303   0.4215   6.2058   0.4393 0.6244888 0.6087430 
1 1 1    3   18   14 o   5.0414   0.4626   26.586   4.2010   26.304   4.9634   27.300   7.8881   5.0515   0.4913   5.0313   0.7839 0.2016830E-01 0.9251301 
1 1 1    3   18   15 f   2.8116   0.5296   9.0394   3.2936   12.830   4.3604   4.0033   5.0260   3.4435   0.6571   2.1797   0.8308 1.263793 1.059254 
1 1 1    3   18   16 o   3.5871   0.4219   13.630   2.9347   15.617   4.1704   11.680   4.1305   3.8875   0.5364   3.2867   0.6514 0.6007645 0.8437947 
1 1 1    3   18   17 o   3.8432   0.4723   14.304   3.3963   23.235   5.8904   9.8564   4.1568   4.6994   0.6267   2.9870   0.7068 1.712389 0.9446620 
1 1 1    3   18   18 o   3.2761   0.5582   13.167   3.7343   8.1596   6.2178   15.992   4.6704   2.6836   0.9392   3.8685   0.6036 -1.184892 1.116442 
1 1 1    3   18   19 o   2.4664   0.6175   6.1639   3.7084   11.844   6.5362   3.4676   4.5034   2.9839   0.9625   1.9488   0.7739 1.035115 1.234984 
1 1 1    3   18   20 f   2.1922   0.6928   1.7031   5.7535  -0.9313   6.9387   7.5000   10.293   1.8338   0.8397   2.5506   1.1022 -0.7167778 1.385603 
1 1 1    3   18   21 o   2.4147   0.8259   7.2354   4.7962   0.0000   0.0000   7.2354   4.7962  ?   ?    2.4147   0.8259      ?      ? 
1 1 1    3   18   22 o   2.3061   0.5758   5.9558   3.7427   0.8110   5.1580   11.677   5.4391   1.7020   0.7563   2.9102   0.8685 -1.208190 1.151628 
1 1 1    3   19    0 o   4.6096   0.6691   17.900   4.8966   17.900   4.8966   0.0000   0.0000   4.6096   0.6691   4.6096   0.6691 -0.000000 0.000000 
1 1 1    3   19    2 o   18.351   0.2075  339.800   7.6145  339.800   7.6145   0.0000   0.0000   18.351   0.2075  ?   ?       ?      ? 
1 1 1    3   19    3 o   7.1402   0.4727   53.200   6.7507   53.200   6.7507   0.0000   0.0000   7.1402   0.4727  ?   ?       ?      ? 
1 1 1    3   19    4 o   18.704   0.1991  352.100   7.4491  352.100   7.4491   0.0000   0.0000   18.704   0.1991  ?   ?       ?      ? 
1 1 1    3   19    5 o   2.7698   0.7545   8.5000   4.2926   8.5000   4.2926   0.0000   0.0000   2.7698   0.7545  ?   ?       ?      ? 
1 1 1    3   19    6 o   15.385   0.2053  238.072   6.2897  245.800   9.3972  231.800   8.4654   15.605   0.3011   15.164   0.2791 0.4410658 0.4105672 
1 1 1    3   19    7 o   9.8980   0.2481   97.656   4.5699  102.900   8.2086   95.300   5.5013   10.069   0.4076   9.7272   0.2828 0.3416643 0.4961079 
1 1 1    3   19    8 f   10.466   0.2634  112.928   5.0716  105.400   9.0163  116.412   6.1339   10.181   0.4428   10.752   0.2852 -0.5709858 0.5267299 
1 1 1    3   19    9 o   9.0618   0.3027   82.812   5.4861   0.0000   0.0000   82.812   5.4861  ?   ?    9.0618   0.3027      ?      ? 
1 1 1    3   19   10 o   6.8600   0.3477   45.527   4.2630   54.700   8.4338   42.379   4.9406   7.2619   0.5807   6.4580   0.3825 0.8039751 0.6953539 
1 1 1    3   19   11 o   11.236   0.2669  130.626   5.5403  122.800   9.7862  134.317   6.7212   10.944   0.4471   11.528   0.2915 -0.5837317 0.5337490 
1 1 1    3   19   12 o   6.1286   0.3929   37.910   4.5363   42.600   8.0557   35.733   5.4895   6.3624   0.6331   5.8947   0.4656 0.4676156 0.7858681 
1 1 1    3   19   13 o   5.8930   0.4328   36.718   4.5115   35.500   8.5886   37.182   5.3019   5.7610   0.7454   6.0251   0.4400 -0.2640958 0.8655816 
1 1 1    3   19   14 o   6.6718   0.3099   45.392   4.1275   43.433   5.6251   47.678   6.0750   6.5186   0.4315   6.8250   0.4451 -0.3064222 0.6198663 
1 1 1    3   19   15 o   2.8156   1.0393   7.9000   7.7292   7.9000   7.7292   0.0000   0.0000   2.8156   1.0393  ?   ?       ?      ? 
1 1 1    3   19   16 o   3.8639   0.6525   17.636   4.5299   18.426   5.1871   15.100   9.2976   4.1834   0.6200   3.5444   1.1484 0.6389813 1.305053 
1 1 1    3   19   17 o   2.6343   0.6237   7.9875   3.8746   8.7130   5.0561   6.9552   6.0308   2.7372   0.8417   2.5313   0.9205 0.2058883 1.247330 
1 1 1    3   19   18 o   3.5581   0.6403   16.301   4.5717   15.600   6.5065   16.986   6.4250   3.4634   0.9227   3.6527   0.8881 -0.1893361 1.280667 
1 1 1    3   19   19 o   3.0741   0.6014   12.329   3.7776   11.620   6.2405   12.739   4.7459   2.9236   0.9402   3.2245   0.7500 -0.3009007 1.202702 
1 1 1    3   19   20 o   1.9598   0.6095   1.8145   4.1894   1.8196   4.8696   1.8000   8.2182   1.8034   0.7683   2.1162   0.9465 -0.3127629 1.219060 
1 1 1    3   19   21 o   2.0765   0.8843   4.1577   6.4474   4.1577   6.4474   0.0000   0.0000   2.0765   0.8843  ?   ?       ?      ? 
1 1 1    3   20    0 o   12.254   0.3297  151.300   8.0672  151.300   8.0672   0.0000   0.0000   12.254   0.3297   12.254   0.3297 -0.000000 0.000000 
1 1 1    3   20    1 o   6.5367   0.5076   43.800   6.6360   43.800   6.6360   0.0000   0.0000   6.5367   0.5076  ?   ?       ?      ? 
1 1 1    3   20    3 o   10.406   0.4046  109.900   8.4217  109.900   8.4217   0.0000   0.0000   10.406   0.4046  ?   ?       ?      ? 
1 1 1    3   20    4 o   5.3605   0.5859   29.600   6.2819   29.600   6.2819   0.0000   0.0000   5.3605   0.5859  ?   ?       ?      ? 
1 1 1    3   20    5 o   11.616   0.3684  136.500   8.5589  136.500   8.5589   0.0000   0.0000   11.616   0.3684  ?   ?       ?      ? 
1 1 1    3   20    6 o   15.809   0.2061  251.522   6.5109  258.900   9.4298  244.800   9.0007   16.029   0.2942   15.588   0.2887 0.4403934 0.4121571 
1 1 1    3   20    7 o   14.128   0.2218  200.584   6.2670   0.0000   0.0000  200.584   6.2670  ?   ?    14.128   0.2218      ?      ? 
1 1 1    3   20    8 o   7.7741   0.3176   60.048   4.4898   66.100   8.4770   57.689   5.2932   8.0049   0.5295   7.5433   0.3509 0.4616899 0.6351775 
1 1 1    3   20    9 o   7.2502   0.3675   54.328   5.3083   54.600   7.8629   54.100   7.1956   7.2566   0.5418   7.2438   0.4967 0.1270914E-01 0.7349905 
1 1 1    3   20   10 o   2.9993   0.7148   9.9465   4.2271   0.0000   0.0000   9.9465   4.2271  ?   ?    2.9993   0.7148      ?      ? 
1 1 1    3   20   11 f   10.389   0.4565  110.800   9.4858   0.0000   0.0000  110.800   9.4858  ?   ?    10.389   0.4565      ?      ? 
1 1 1    3   20   12 o   6.0078   0.4392   37.651   5.2354   38.900   7.9649   36.700   6.9469   6.0802   0.6550   5.9355   0.5852 0.1446276 0.8783309 
1 1 1    3   20   13 o   3.3725   0.6314   9.5314   4.2382   22.800   8.2455   4.7672   4.9408   4.4784   0.9500   2.2666   0.8318 2.211822 1.262707 
1 1 1    3   20   14 f   3.4325   0.6019   11.941   4.0297   19.000   6.9503   8.3662   4.9459   4.1113   0.8723   2.7537   0.8296 1.357570 1.203798 
1 1 1    3   20   15 o   1.7451   0.7853  -1.7492   5.7504  -1.7492   5.7504   0.0000   0.0000   1.7451   0.7853  ?   ?       ?      ? 
1 1 1    3   20   16 o   2.6024   0.6712   6.9730   4.0866   6.1594   4.7221   9.4000   8.1557   2.3642   0.8190   2.8407   1.0638 -0.4765363 1.342491 
1 1 1    3   20   17 o   2.2304   0.7059   2.4000   6.4703   2.4000   9.3881   2.4000   8.9298   2.2458   1.0075   2.2150   0.9890 0.3074861E-01 1.411801 
1 1 1    3   20   18 o   2.6618   0.5938   9.0530   3.5345   9.6789   5.1038   8.4762   4.8994   2.7417   0.8461   2.5818   0.8333 0.1599243 1.187590 
1 1 1    3   20   19 o   2.1710   0.6203   4.6932   4.1560   5.8725   6.1751   3.7167   5.6190   2.2912   0.9073   2.0508   0.8460 0.2404499 1.240555 
1 1 1    3   20   20 o   2.0629   0.6441   3.4561   4.8045   4.6777   5.3243  -1.9000   11.149   2.0643   0.8340   2.0614   0.9817 0.2941847E-02 1.288153 
1 1 1    3   21    0 o   22.911   0.1198  525.300   5.4885  525.300   5.4885   0.0000   0.0000   22.911   0.1198   22.911   0.1198 -0.000000 0.000000 
1 1 1    3   21    1 f   9.2931   0.4246   87.800   7.8925   87.800   7.8925   0.0000   0.0000   9.2931   0.4246  ?   ?       ?      ? 
1 1 1    3   21    2 o   26.220   0.1303  688.600   6.8314  688.600   6.8314   0.0000   0.0000   26.220   0.1303  ?   ?       ?      ? 
1 1 1    3   21    3 o   10.996   0.3839  122.700   8.4424  122.700   8.4424   0.0000   0.0000   10.996   0.3839  ?   ?       ?      ? 
1 1 1    3   21    4 o   9.5719   0.4022   93.200   7.7006   93.200   7.7006   0.0000   0.0000   9.5719   0.4022  ?   ?       ?      ? 
1 1 1    3   21    5 o   6.2977   0.5633   41.100   7.0953   41.100   7.0953   0.0000   0.0000   6.2977   0.5633  ?   ?       ?      ? 
1 1 1    3   21    6 o   16.490   0.2869  274.700   9.4620  274.700   9.4620   0.0000   0.0000   16.490   0.2869  ?   ?       ?      ? 
1 1 1    3   21    7 o   6.2443   0.3966   40.915   4.8685   38.500   7.4683   42.700   6.4201   6.0573   0.6165   6.4314   0.4991 -0.3741193 0.7931954 
1 1 1    3   21    8 o   11.469   0.2664  134.590   5.5935  132.400   10.162  135.542   6.7000   11.359   0.4473   11.579   0.2893 -0.2201405 0.5327038 
1 1 1    3   21    9 o   8.6240   0.2907   75.400   4.7576   77.800   8.1776   74.173   5.8494   8.6990   0.4700   8.5489   0.3421 0.1500702 0.5813538 
1 1 1    3   21   10 o   3.6066   0.5629   15.222   3.8882   11.000   6.5686   17.500   4.8242   3.1160   0.9596   4.0972   0.5887 -0.9811764 1.125801 
1 1 1    3   21   11 f   9.7482   0.2950   98.252   5.3604   93.300   9.3385  100.685   6.5462   9.5253   0.4902   9.9711   0.3283 -0.4457932 0.5899571 
1 1 1    3   21   12 o   3.3737   0.6250   13.579   4.3291   9.0000   7.2802   16.083   5.3846   2.9073   1.0163   3.8402   0.7277 -0.9328761 1.249995 
1 1 1    3   21   13 o   2.9382   0.6743   8.9945   4.0603   11.000   8.3053   8.3646   4.6545   3.1325   1.0861   2.7440   0.7994 0.3885219 1.348513 
1 1 1    3   21   14 o   3.4478   0.6403   15.718   4.3620   7.0000   9.9408   17.797   4.8543   2.7936   1.1356   4.1019   0.5917 -1.308320 1.280548 
1 1 1    3   21   15 o   2.6793   0.6074   8.3602   3.8729   4.9616   5.4543   11.816   5.5001   2.2375   0.8623   3.1211   0.8556 -0.8836079 1.214786 
1 1 1    3   21   16 o   3.0583   0.6261   12.336   4.1175   14.594   5.7916   10.027   5.8550   3.3669   0.8577   2.7496   0.9124 0.6173301 1.252223 
1 1 1    3   21   17 o   4.0736   0.5955   20.825   4.7758   17.033   6.7620   24.599   6.7460   3.5793   0.9345   4.5680   0.7384 -0.9887507 1.191035 
1 1 1    3   21   18 o   2.4376   0.6284   7.3951   4.1423   4.4495   6.3662   9.5578   5.4550   2.1650   0.8974   2.7103   0.8798 -0.5453417 1.256716 
1 1 1    3   21   19 o   1.8263   0.5472   2.3871   3.4838   1.0219   4.7986   3.9087   5.0660   1.6820   0.7392   1.9707   0.8070 -0.2887011 1.094371 
1 1 1    3   22    1 o   7.2890   0.4648   54.600   6.7752   54.600   6.7752   0.0000   0.0000   7.2890   0.4648  ?   ?       ?      ? 
1 1 1    3   22    2 o   11.401   0.3638  132.200   8.2963  132.200   8.2963   0.0000   0.0000   11.401   0.3638  ?   ?       ?      ? 
1 1 1    3   22    3 o   7.9812   0.4519   65.400   7.2130   65.400   7.2130   0.0000   0.0000   7.9812   0.4519  ?   ?       ?      ? 
1 1 1    3   22    5 o   20.745   0.1147  431.100   4.7586  431.100   4.7586   0.0000   0.0000   20.745   0.1147  ?   ?       ?      ? 
1 1 1    3   22    6 o   12.295   0.4149  154.500   10.202  154.500   10.202   0.0000   0.0000   12.295   0.4149  ?   ?       ?      ? 
1 1 1    3   22    7 o   5.8983   0.4269   37.635   4.8148   26.500   7.0061   47.600   6.6279   4.9972   0.7010   6.7994   0.4874 -1.802256 0.8537929 
1 1 1    3   22    8 o   10.943   0.2598  120.406   5.3030  125.300   9.4504  118.157   6.4068   11.073   0.4268   10.813   0.2963 0.2597380 0.5195063 
1 1 1    3   22    9 o   6.6114   0.3387   46.173   4.1793   41.000   7.1172   48.896   5.1632   6.2862   0.5661   6.9365   0.3722 -0.6503024 0.6774734 
1 1 1    3   22   10 o   7.0112   0.3833   52.007   4.5623   48.500   9.1606   53.164   5.2613   6.7865   0.6749   7.2359   0.3636 -0.4493747 0.7666015 
1 1 1    3   22   11 f   5.6464   0.4484   31.848   4.8589   39.500   8.4166   28.023   5.9507   6.1052   0.6893   5.1875   0.5736 0.9176760 0.8967170 
1 1 1    3   22   12 o   3.8483   0.6001   21.682   4.2201   6.2000   9.3428   25.650   4.7302   2.7171   1.1023   4.9795   0.4750 -2.262451 1.200233 
1 1 1    3   22   13 o   7.1954   0.3891   54.904   5.1375   54.900   9.2832   54.905   6.1681   7.1111   0.6527   7.2796   0.4237 -0.1684999 0.7781610 
1 1 1    3   22   14 o   2.7007   0.7286   7.4666   5.6377   15.500   9.0113   2.3000   7.2267   3.2908   1.1318   2.1107   0.9178 1.180071 1.457170 
1 1 1    3   22   15 o   2.5987   0.7372   9.0817   5.8556   9.9000   7.7605   8.0000   8.9228   2.6712   1.0289   2.5261   1.0560 0.1451218 1.474378 
1 1 1    3   22   16 o   2.6239   0.7490   6.5498   6.5773   16.200   9.7864  -1.4000   8.8825   3.2367   1.1733   2.0110   0.9313 1.225699 1.497984 
1 1 1    3   22   17 o   2.8213   0.6887   11.523   4.9868   13.630   5.9968   6.8000   8.9789   3.1960   0.8999   2.4467   1.0428 0.7492843 1.377417 
1 1 1    3   22   18 o   2.2844   0.5883   6.8759   3.7835   2.3336   6.5238   9.1779   4.6443   1.9397   0.8568   2.6291   0.8064 -0.6894871 1.176594 
1 1 1    3   23    1 o   16.182   0.2786  264.400   9.0151  264.400   9.0151   0.0000   0.0000   16.182   0.2786  ?   ?       ?      ? 
1 1 1    3   23    2 o   17.235   0.1990  298.500   6.8594  298.500   6.8594   0.0000   0.0000   17.235   0.1990  ?   ?       ?      ? 
1 1 1    3   23    3 o   9.1274   0.4720   85.600   8.6156   85.600   8.6156   0.0000   0.0000   9.1274   0.4720  ?   ?       ?      ? 
1 1 1    3   23    4 o   8.1978   0.4818   69.100   7.8996   69.100   7.8996   0.0000   0.0000   8.1978   0.4818  ?   ?       ?      ? 
1 1 1    3   23    5 o   2.7443   0.9594   7.9000   6.4870   7.9000   6.4870   0.0000   0.0000   2.7443   0.9594  ?   ?       ?      ? 
1 1 1    3   23    6 o   2.5253   0.8679   6.6000   5.2978   6.6000   5.2978   0.0000   0.0000   2.5253   0.8679  ?   ?       ?      ? 
1 1 1    3   23    7 o   13.886   0.3532  195.600   9.8094  195.600   9.8094   0.0000   0.0000   13.886   0.3532  ?   ?       ?      ? 
1 1 1    3   23    8 o   8.6025   0.3464   75.061   5.9606   0.0000   0.0000   75.061   5.9606  ?   ?    8.6025   0.3464      ?      ? 
1 1 1    3   23    9 o   11.022   0.2644  122.717   5.4796  126.500   9.5974  120.887   6.6743   11.114   0.4318   10.929   0.3053 0.1849604 0.5288197 
1 1 1    3   23   10 o   3.7278   0.6369   14.333   4.1228   20.300   8.6522   12.580   4.6894   4.0947   1.0511   3.3608   0.7194 0.7339482 1.273741 
1 1 1    3   23   11 o   6.4687   0.4315   46.581   4.6949   41.200   9.3250   48.409   5.4338   6.0829   0.7665   6.8544   0.3964 -0.7715101 0.8629141 
1 1 1    3   23   12 o   3.4321   0.7436   16.094   5.9404   20.900   8.0348   10.300   8.8221   4.0125   1.0037   2.8517   1.0974 1.160833 1.487197 
1 1 1    3   23   13 o   2.9465   0.7256   11.922   4.9436   13.400   9.4369   11.362   5.8037   2.9687   1.1368   2.9243   0.9022 0.4436159E-01 1.451290 
1 1 1    3   23   14 o   3.8696   0.7204   17.880   5.3702   0.0000   0.0000   17.880   5.3702  ?   ?    3.8696   0.7204      ?      ? 
1 1 1    3   23   15 o   2.5893   0.7414   7.7124   5.8012   12.000   9.5440   5.2000   7.3058   2.8842   1.1325   2.2944   0.9571 0.5897925 1.482723 
1 1 1    3   23   16 o   1.6577   0.5595  -5.3009   5.2610  -9.1000   7.8478  -2.2000   7.0901   1.5609   0.7625   1.7544   0.8191 -0.1934996 1.119081 
1 1 1    3   23   17 f   3.4600   0.6628   15.598   4.6677   25.000   7.9434   10.639   5.7686   4.1865   0.9680   2.7334   0.9056 1.453150 1.325555 
1 1 1    3   24    1 o   18.767   0.2160  354.100   8.1088  354.100   8.1088   0.0000   0.0000   18.767   0.2160  ?   ?       ?      ? 
1 1 1    3   24    2 o   8.2030   0.4815   69.100   7.8996   69.100   7.8996   0.0000   0.0000   8.2030   0.4815  ?   ?       ?      ? 
1 1 1    3   24    3 o   33.304   0.1766  1113.20   11.765  1113.20   11.765   0.0000   0.0000   33.304   0.1766  ?   ?       ?      ? 
1 1 1    3   24    4 o   4.2754   0.8748   20.500   7.2280   20.500   7.2280   0.0000   0.0000   4.2754   0.8748  ?   ?       ?      ? 
1 1 1    3   24    5 o   17.231   0.3047  300.300   10.503  300.300   10.503   0.0000   0.0000   17.231   0.3047  ?   ?       ?      ? 
1 1 1    3   24    6 o   10.240   0.4635  107.800   9.4915  107.800   9.4915   0.0000   0.0000   10.240   0.4635  ?   ?       ?      ? 
1 1 1    3   24    8 f   6.2814   0.4547   42.944   5.4769   39.300   8.8564   45.200   6.9693   5.9959   0.7385   6.5670   0.5306 -0.5711536 0.9094054 
1 1 1    3   24    9 f   3.6555   0.5933   12.014   4.0023   27.500   8.0883   6.9932   4.6057   4.8341   0.8685   2.4770   0.8086 2.357094 1.186662 
1 1 1    3   24   10 o   2.3332   0.6658   3.9910   4.3212  10.0000   8.4391   1.8558   5.0307   2.8068   1.0749   1.8596   0.7860 0.9472880 1.331666 
1 1 1    3   24   11 o   5.5673   0.4413   35.374   4.6160   33.700   7.8179   36.269   5.7193   5.3448   0.7314   5.7898   0.4939 -0.4450488 0.8825120 
1 1 1    3   24   12 f   3.1374   0.6479   13.897   4.3365   10.800   8.1492   15.121   5.1219   2.7570   1.0562   3.5178   0.7509 -0.7607851 1.295897 
1 1 1    3   24   13 f   2.4533   0.7087   5.0243   5.3095   13.000   9.3264   1.2000   6.4582   2.9755   1.1323   1.9311   0.8528 1.044406 1.417497 
1 1 1    3   24   14 o   6.7451   0.4047   50.391   5.2147   51.500   8.7501   49.780   6.4938   6.6985   0.6531   6.7917   0.4781 -0.9327078E-01 0.8094128 
1 1 1    3   24   15 f   3.0303   0.7507   12.013   6.8347   27.700   10.193  -0.8000   9.2125   4.0821   1.1811   1.9784   0.9269 2.103721 1.501415 
1 1 1    3   25    1 o   8.1735   0.5015   69.300   8.1981   69.300   8.1981   0.0000   0.0000   8.1735   0.5015  ?   ?       ?      ? 
1 1 1    3   25    2 o   9.8974   0.4259  100.700   8.4307  100.700   8.4307   0.0000   0.0000   9.8974   0.4259  ?   ?       ?      ? 
1 1 1    3   25    3 o   6.1710   0.6046   40.300   7.4622   40.300   7.4622   0.0000   0.0000   6.1710   0.6046  ?   ?       ?      ? 
1 1 1    3   25    4 f   11.101   0.4205  127.000   9.3356  127.000   9.3356   0.0000   0.0000   11.101   0.4205  ?   ?       ?      ? 
1 1 1    3   25    5 o   13.680   0.4068  193.100   11.129  193.100   11.129   0.0000   0.0000   13.680   0.4068  ?   ?       ?      ? 
1 1 1    3   25    6 o   5.0460   0.8202   29.200   8.2771   29.200   8.2771   0.0000   0.0000   5.0460   0.8202  ?   ?       ?      ? 
1 1 1    3   25    7 o   7.1426   0.6174   56.100   8.8190   56.100   8.8190   0.0000   0.0000   7.1426   0.6174  ?   ?       ?      ? 
1 1 1    3   25    8 o   2.3537   0.9635   5.9000   7.2189   5.9000   7.2189   0.0000   0.0000   2.3537   0.9635  ?   ?       ?      ? 
1 1 1    3   25    9 o   5.1014   0.6701   30.100   6.8367   0.0000   0.0000   30.100   6.8367  ?   ?    5.1014   0.6701      ?      ? 
1 1 1    3   25   10 o   1.8658   0.5685   1.7599   3.9350  -7.8000   8.6887   4.2267   4.4136   1.7206   0.8316   2.0110   0.7755 -0.2903637 1.137093 
1 1 1    3   25   11 o   2.8889   0.6676   11.347   4.5315   9.0000   7.3098   12.811   5.7752   2.6326   1.0023   3.1453   0.8823 -0.5126717 1.335282 
1 1 1    3   25   12 o   1.9711   0.7956   3.6222   4.8404   0.0000   0.0000   3.6222   4.8404  ?   ?    1.9711   0.7956      ?      ? 
1 1 1    3   25   13 o   4.7866   0.6048   29.530   5.1634   29.800   9.2126   29.406   6.2347   4.5230   1.0401   5.0503   0.6173 -0.5272727 1.209503 
1 1 1    3   25   14 o   2.2850   0.8560   6.8379   5.2826   0.0000   0.0000   6.8379   5.2826  ?   ?    2.2850   0.8560      ?      ? 
1 1 1    3   26    1 o   3.5287   0.9316   15.900   6.6711   15.900   6.6711   0.0000   0.0000   3.5287   0.9316  ?   ?       ?      ? 
1 1 1    3   26    2 o   12.116   0.4044  153.500   9.7997  153.500   9.7997   0.0000   0.0000   12.116   0.4044  ?   ?       ?      ? 
1 1 1    3   26    4 o   3.9537   0.9839   21.100   7.7494   21.100   7.7494   0.0000   0.0000   3.9537   0.9839  ?   ?       ?      ? 
1 1 1    3   26    5 o   9.2977   0.4770   93.200   8.8692   93.200   8.8692   0.0000   0.0000   9.2977   0.4770  ?   ?       ?      ? 
1 1 1    3   26    6 o   7.5507   0.5081   62.200   7.6735   62.200   7.6735   0.0000   0.0000   7.5507   0.5081  ?   ?       ?      ? 
1 1 1    3   26    7 o   18.637   0.2422  354.200   9.0267  354.200   9.0267   0.0000   0.0000   18.637   0.2422  ?   ?       ?      ? 
1 1 1    3   26    8 f   3.4115   0.7285   16.356   5.5431   20.400   7.8827   12.400   7.7963   3.8595   1.0096   2.9635   1.0504 0.8959849 1.456934 
1 1 1    3   26    9 o   9.4058   0.4717   94.800   8.8728   0.0000   0.0000   94.800   8.8728  ?   ?    9.4058   0.4717      ?      ? 
1 1 1    3   26   10 o   2.4575   0.6642   7.6029   4.2404   6.5000   9.0561   7.9126   4.7990   2.4233   1.0404   2.4916   0.8260 -0.6838226E-01 1.328396 
1 1 1    3   26   11 o   5.7568   0.4732   38.674   4.9357   40.100   9.0514   38.070   5.8882   5.6362   0.8030   5.8774   0.5009 -0.2411623 0.9464000 
1 1 1    3   26   12 o   4.2572   0.6575   20.077   4.7697   38.700   10.293   14.985   5.3826   5.1359   1.0378   3.3786   0.8075 1.757255 1.314949 
1 1 1    3   27    0 f   0.0000   0.6428   35.400   7.0451   35.400   7.0451   0.0000   0.0000   0.0000   0.6428   0.0000   0.6428 -0.000000 0.000000 
1 1 1    3   27    1 o   11.174   0.4231  132.200   9.4557  132.200   9.4557   0.0000   0.0000   11.174   0.4231  ?   ?       ?      ? 
1 1 1    3   27    2 o   9.2393   0.5006   92.300   9.2503   92.300   9.2503   0.0000   0.0000   9.2393   0.5006  ?   ?       ?      ? 
1 1 1    3   27    3 f   9.8321   0.4593  103.200   9.0320  103.200   9.0320   0.0000   0.0000   9.8321   0.4593  ?   ?       ?      ? 
1 1 1    3   27    4 o   9.7875   0.4931  103.200   9.6524  103.200   9.6524   0.0000   0.0000   9.7875   0.4931  ?   ?       ?      ? 
1 1 1    3   27    5 o   3.9695   0.9992   21.400   7.9266   21.400   7.9266   0.0000   0.0000   3.9695   0.9992  ?   ?       ?      ? 
1 1 1    3   27    7 o   3.1167   1.0948   14.900   8.4535   14.900   8.4535   0.0000   0.0000   3.1167   1.0948  ?   ?       ?      ? 
1 1 1    3   27    8 o   7.3831   0.4445   62.698   6.5345   71.100   9.6202   55.500   8.9038   7.8666   0.6115   6.8996   0.6452 0.9669662 0.8889374 
1 1 1    3   27    9 o   2.3397   0.6874   6.9869   5.4376   9.3000   7.2434   4.0000   8.2309   2.5286   0.9884   2.1508   0.9556 0.3777444 1.374788 
1 1 1    3   28    0 o   5.7906   0.5851   36.600   6.6170   36.600   6.6170   0.0000   0.0000   5.7906   0.5851   5.7906   0.5851 -0.000000 0.000000 
1 1 1    3   28    1 o   5.8288   0.7657   41.500   8.9259   41.500   8.9259   0.0000   0.0000   5.8288   0.7657  ?   ?       ?      ? 
1 1 1    3   28    2 o   3.9870   0.9824   22.400   7.7825   22.400   7.7825   0.0000   0.0000   3.9870   0.9824  ?   ?       ?      ? 
1 1 1    3   28    3 o   4.9329   0.7914   30.400   7.8077   30.400   7.8077   0.0000   0.0000   4.9329   0.7914  ?   ?       ?      ? 
1 1 1    3   28    4 o   3.2473   0.9813   15.500   6.9127   15.500   6.9127   0.0000   0.0000   3.2473   0.9813  ?   ?       ?      ? 
1 1 1    3   28    5 o   4.7309   0.8920   30.100   8.1305   30.100   8.1305   0.0000   0.0000   4.7309   0.8920  ?   ?       ?      ? 
1 1 1    4    0    0 o   37.764   1.8057  1455.04  134.915  1492.30  190.945  1417.90  190.652   38.263   2.5202   37.265   2.5867 -0.000000 0.000000 
1 1 1    4    0    1 o   0.0000   0.3575   21.457   3.1466   21.000   4.4833   21.900   4.4172   0.0000   0.5164   0.0000   0.4945 -0.000000 0.000000 
1 1 1    4    0    2 o   60.629   2.9580  3856.42  354.695  3785.20  501.861  3927.50  501.368   60.032   4.2281   61.226   4.1378 -0.000000 0.000000 
1 1 1    4    0    3 o   8.3323   0.5020   71.011   8.1859   63.000   11.412   79.500   11.748   7.8286   0.7444   8.8361   0.6738 -0.000000 0.000000 
1 1 1    4    0    4 o   79.173   3.9611  6755.04  619.997  6705.50  876.758  6804.60  876.857   78.856   5.6250   79.491   5.5786 -0.000000 0.000000 
1 1 1    4    0    5 o   37.550   1.5386  1429.11  108.206  1463.60  187.484  1411.89  132.501   37.772   2.5071   37.327   1.7841 -0.000000 0.000000 
1 1 1    4    0    6 o   10.759   0.4623  110.863   9.4836   96.068   11.625  140.300   16.398   9.7424   0.6019   11.777   0.7019 -0.000000 0.000000 
1 1 1    4    0    7 o   25.122   0.8482  637.380   42.396  639.650   59.888  635.100   60.025   25.168   1.1959   25.077   1.2031 -0.000000 0.000000 
1 1 1    4    0    8 o   12.396   0.4512  155.010   11.117  153.258   15.675  156.783   15.771   12.325   0.6399   12.467   0.6363 -0.000000 0.000000 
1 1 1    4    0    9 o   35.497   1.1886  1277.25   83.953  1287.35  118.745  1267.15  118.711   35.641   1.6743   35.354   1.6876 -0.000000 0.000000 
1 1 1    4    0   10 o   22.863   0.3751  524.109   17.121  543.905   24.251  504.439   24.174   23.295   0.5211   22.431   0.5396 -0.000000 0.000000 
1 1 1    4    0   11 o   46.606   0.6776  2182.57   63.071  2269.24   89.535  2097.20   88.860   47.529   0.9427   45.683   0.9736 -0.000000 0.000000 
1 1 1    4    0   12 f   20.244   0.3446  411.174   13.929  423.850   19.792  398.733   19.608   20.555   0.4821   19.934   0.4925 -0.000000 0.000000 
1 1 1    4    0   13 o   3.5915   0.3636   12.569   1.9383   14.343   2.4204   9.4000   3.2361   3.7402   0.3294   3.4427   0.6483 -0.000000 0.000000 
1 1 1    4    0   14 o   3.0585   0.4135   6.1122   1.6835   10.100   3.2920   4.7000   1.9590   3.6157   0.6019   2.5013   0.5671 -0.000000 0.000000 
1 1 1    4    0   15 o   12.430   0.2928  154.926   6.8993  176.500   12.066  144.446   8.4097   12.998   0.4655   11.862   0.3552 -0.000000 0.000000 
1 1 1    4    0   16 o   2.8466   0.8159   6.1000   3.2632   6.1000   3.2632   0.0000   0.0000   2.8466   0.8159   2.8466   0.8159 -0.000000 0.000000 
1 1 1    4    0   17 o   1.8168   0.7391   1.6000   3.2637   1.6000   3.2637   0.0000   0.0000   1.8168   0.7391   1.8168   0.7391 -0.000000 0.000000 
1 1 1    4    0   18 o   4.2017   0.3732   16.796   2.6395   14.700   4.1177   18.258   3.4390   4.2159   0.6168   4.1875   0.4203 -0.000000 0.000000 
1 1 1    4    0   19 o   2.0028   0.5082   2.8498   1.8454   2.6504   2.7457   3.0141   2.4923   1.9643   0.7261   2.0412   0.7112 -0.000000 0.000000 
1 1 1    4    0   20 o   2.4892   0.6015   3.7212   2.4635   2.0509   2.9835   7.3000   4.3670   1.8667   0.7294   3.1117   0.9566 -0.000000 0.000000 
1 1 1    4    0   21 o   2.4180   0.5615   4.1941   2.6085   7.5999   3.6526   0.6491   3.7265   3.1417   0.8442   1.6942   0.7404 -0.000000 0.000000 
1 1 1    4    0   22 o   2.0771   0.5849   2.3723   2.8930   4.2436   3.9471   0.2000   4.2527   2.4480   0.8823   1.7063   0.7682 -0.000000 0.000000 
1 1 1    4    0   23 o   1.0306   0.5644  -4.4000   3.6738   0.0000   0.0000  -4.4000   3.6738   1.0306   0.5644   1.0306   0.5644 -0.000000 0.000000 
1 1 1    4    0   24 f   3.2226   0.7470   7.3608   3.5792   9.6000   6.3130   6.3000   4.3450   3.5425   1.1503   2.9026   0.9532 -0.000000 0.000000 
1 1 1    4    0   25 o   2.4382   0.5981   4.2891   2.6410   2.3394   3.6936   6.3285   3.7777   2.0012   0.7986   2.8752   0.8905 -0.000000 0.000000 
1 1 1    4    0   26 o   2.0954   0.6007   2.7035   3.0780   4.2049   4.2982   1.1231   4.4099   2.3783   0.8972   1.8125   0.7989 -0.000000 0.000000 
1 1 1    4    0   27 o   3.6420   1.1465   11.200   6.2574   0.0000   0.0000   11.200   6.2574   3.6420   1.1465   3.6420   1.1465 -0.000000 0.000000 
1 1 1    4    0   28 o   2.2070   0.6501   3.0920   4.0273   6.5580   5.0445  -3.0000   6.6879   2.8008   1.0012   1.6132   0.8294 -0.000000 0.000000 
1 1 1    4    1    0 o   17.206   0.8570  301.299   29.154  301.500   41.324  301.100   41.135   17.211   1.2144   17.201   1.2095 -0.000000 0.000000 
1 1 1    4    1    1 o   19.561   0.5411  383.233   21.153  391.432   30.607  375.734   29.269   19.761   0.7744   19.361   0.7559 0.3991947 1.082164 
1 1 1    4    1    2 o   75.189   2.5726  5956.05  386.755  5887.31  539.678  6028.62  554.533   74.774   3.6087   75.603   3.6674 -0.8298187 5.145163 
1 1 1    4    1    3 f   2.2044   0.3322   5.0514   1.4196   5.0000   2.0369   5.1000   1.9796   2.1926   0.4780   2.2162   0.4616 -0.2361846E-01 0.6644920 
1 1 1    4    1    4 o   20.197   0.8393  412.085   32.172  404.400   54.689  416.152   39.784   20.034   1.3649   20.360   0.9770 -0.3265877 1.678580 
1 1 1    4    1    5 o   38.125   0.9663  1449.24   71.826  1533.03  116.671  1398.11   91.146   38.974   1.4968   37.277   1.2226 1.697735 1.932608 
1 1 1    4    1    6 o   42.230   0.9844  1797.88   83.144  1798.72  117.620  1797.05  117.546   42.240   1.3923   42.221   1.3920 0.1957321E-01 1.968813 
1 1 1    4    1    7 o   17.486   0.4239  305.963   14.814  312.821   21.445  299.703   20.489   17.673   0.6067   17.299   0.5922 0.3738518 0.8478434 
1 1 1    4    1    8 o   27.800   1.0683  749.035   44.424  830.000  110.799  733.526   48.493   28.567   1.9393   27.034   0.8969 1.532228 2.136659 
1 1 1    4    1    9 f   31.464   0.7382  995.103   46.444  1006.34   66.500  984.408   64.893   31.636   1.0510   31.292   1.0369 0.3442745 1.476428 
1 1 1    4    1   10 o   19.346   0.2542  373.915   9.7191  378.518   14.976  370.567   12.774   19.447   0.3850   19.244   0.3319 0.2032166 0.5083563 
1 1 1    4    1   11 o   29.482   0.3223  870.552   19.002  875.994   26.944  865.167   26.801   29.573   0.4556   29.390   0.4559 0.1833725 0.6445283 
1 1 1    4    1   12 o   4.2621   0.2041   18.374   1.6141   18.701   1.9573   17.679   2.8534   4.3229   0.2264   4.2013   0.3396 0.1216311 0.4081341 
1 1 1    4    1   13 o   17.214   0.1772  297.305   6.0286  297.977   7.9460  296.392   9.2542   17.241   0.2304   17.188   0.2692 0.5349350E-01 0.3543672 
1 1 1    4    1   14 o   8.2461   0.1624   67.400   2.6519   68.785   3.5297   65.605   4.0185   8.3362   0.2117   8.1560   0.2464 0.1801386 0.3248219 
1 1 1    4    1   15 o   1.3051   0.3620   1.2179   1.3822   0.8833   1.9052   1.5897   2.0082   1.2325   0.4985   1.3776   0.5251 -0.1451161 0.7240980 
1 1 1    4    1   16 o   4.0429   0.1852   16.392   1.4965   15.826   2.0848   16.993   2.1494   3.9710   0.2625   4.1149   0.2612 -0.1438899 0.3703012 
1 1 1    4    1   17 o   2.9762   0.2407   8.9569   1.4240   10.001   2.0000   7.8838   2.0279   3.1541   0.3171   2.7982   0.3624 0.3558924 0.4814831 
1 1 1    4    1   18 o   2.0122   0.4011   3.8139   1.6409   6.3380   2.8824   2.6038   1.9959   2.4124   0.5999   1.6121   0.5326 0.8003720 0.8022307 
1 1 1    4    1   19 o   2.3840   0.3412   6.3370   1.5813   3.9949   2.3429   8.2966   2.1430   1.9235   0.5691   2.8444   0.3767 -0.9209182 0.6824600 
1 1 1    4    1   20 o   2.1124   0.3860   4.2664   1.7424   7.6606   2.7472   1.9823   2.2537   2.6905   0.5294   1.5343   0.5620 1.156226 0.7720597 
1 1 1    4    1   21 o   3.9823   0.2569   15.833   2.0199   12.662   2.6960   19.890   3.0498   3.5318   0.3817   4.4328   0.3440 -0.9009202 0.5138244 
1 1 1    4    1   22 o   2.0148   0.4551   4.3146   2.1190   2.7032   3.4446   5.2957   2.6877   1.8176   0.6890   2.2120   0.5947 -0.3944377 0.9101325 
1 1 1    4    1   23 o   2.3059   0.5343   5.6560   3.0743   7.9192   3.7897   1.3000   5.2575   2.6855   0.6989   1.9264   0.8083 0.7590889 1.068546 
1 1 1    4    1   24 o   1.3263   0.5978  -1.4569   3.3473   0.0000   0.0000  -1.4569   3.3473  ?   ?    1.3263   0.5978      ?      ? 
1 1 1    4    1   25 o   2.1333   0.4923   4.7055   2.5018   2.8858   3.5301   6.5416   3.5461   1.8399   0.6975   2.4267   0.6951 -0.5867920 0.9846804 
1 1 1    4    1   26 o   2.0203   0.5351   4.1339   2.8142   3.4481   3.4942   5.4000   4.7478   1.8514   0.6957   2.1892   0.8132 -0.3377402 1.070205 
1 1 1    4    1   27 o   2.3933   0.5323   7.3439   2.8663   8.4309   3.2765   3.8000   5.9163   2.6986   0.6201   2.0880   0.8653 0.6105742 1.064537 
1 1 1    4    1   28 o   2.3418   0.4864   6.9018   2.4795   5.3795   3.8378   7.9924   3.2485   2.1039   0.7378   2.5797   0.6341 -0.4757347 0.9728385 
1 1 1    4    2    0 o   29.656   1.4297  898.887   83.883  883.300  118.579  914.500  118.676   29.389   2.0400   29.922   2.0037 -0.000000 0.000000 
1 1 1    4    2    1 o   43.616   1.4485  1934.53  126.338  1950.52  180.321  1919.12  177.061   43.789   2.0590   43.442   2.0379 0.3463707 2.896964 
1 1 1    4    2    2 o   37.212   1.1255  1400.00   82.129  1404.04  106.298  1394.02  129.369   37.317   1.4243   37.108   1.7432 0.2091217 2.251023 
1 1 1    4    2    3 o   53.203   1.7780  2903.44  189.188  2917.17  268.971  2889.99  266.154   53.323   2.5221   53.083   2.5070 0.2409973 3.556098 
1 1 1    4    2    4 o   5.7286   0.2652   32.782   3.0359   34.300   4.4006   31.403   4.1936   5.8549   0.3758   5.6022   0.3743 0.2527161 0.5303921 
1 1 1    4    2    5 o   33.020   0.8928  1097.52   58.960  1097.71   83.439  1097.33   83.326   33.023   1.2633   33.017   1.2618 0.5435944E-02 1.785584 
1 1 1    4    2    6 o   30.848   0.8903  954.051   51.397  969.164   90.625  946.885   62.403   30.992   1.4621   30.705   1.0162 0.2872734 1.780522 
1 1 1    4    2    7 f   24.231   0.5730  588.740   27.767  593.499   39.561  584.118   38.982   24.327   0.8131   24.134   0.8076 0.1925526 1.146032 
1 1 1    4    2    8 o   22.874   0.5431  524.610   24.843  526.932   35.291  522.329   34.978   22.924   0.7697   22.824   0.7663 0.1000824 1.086129 
1 1 1    4    2    9 o   10.044   0.2911   98.419   5.6501  110.634   9.5038   91.741   7.0267   10.513   0.4520   9.5749   0.3669 0.9379053 0.5821952 
1 1 1    4    2   10 o   47.996   0.4922  2309.40   47.231  2339.76   67.937  2281.00   65.709   48.299   0.7033   47.692   0.6889 0.6074600 0.9844781 
1 1 1    4    2   11 o   7.3471   0.1603   53.980   2.3544   56.103   3.3642   51.942   3.2961   7.4887   0.2246   7.2055   0.2287 0.2831488 0.3205748 
1 1 1    4    2   12 o   14.610   0.2004  213.510   5.8520  219.651   8.4628  207.882   8.1010   14.811   0.2857   14.409   0.2811 0.4019537 0.4007987 
1 1 1    4    2   13 o   8.5342   0.1612   72.800   2.7229   71.390   3.5865   74.719   4.1835   8.4386   0.2125   8.6298   0.2424 -0.1912575 0.3223509 
1 1 1    4    2   14 o   9.9101   0.1627   97.633   3.1962  100.220   4.2779   94.363   4.8087   10.052   0.2128   9.7678   0.2462 0.2844887 0.3253728 
1 1 1    4    2   15 o   3.3344   0.2484   11.309   1.6177   14.909   2.3978   8.3019   2.1915   3.8265   0.3133   2.8423   0.3855 0.9841542 0.4967821 
1 1 1    4    2   16 o   3.6719   0.2510   13.578   1.8215   13.519   2.7941   13.622   2.4022   3.6631   0.3814   3.6808   0.3263 -0.1766109E-01 0.5019310 
1 1 1    4    2   17 o   3.4589   0.2930   12.217   1.9794   12.806   2.5756   11.368   3.0937   3.5657   0.3612   3.3521   0.4615 0.2136271 0.5859998 
1 1 1    4    2   18 o   1.8473   0.4098   3.8656   1.7155   4.7805   1.9410   0.6000   3.6671   2.1113   0.4716   1.5832   0.6703 0.5281136 0.8195271 
1 1 1    4    2   19 o   1.6777   0.4300   2.4622   1.9004   3.5635   2.7232   1.4168   2.6532   1.8625   0.6224   1.4929   0.5936 0.3695892 0.8600867 
1 1 1    4    2   20 o   1.5231   0.4188   1.6235   1.7592   2.0141   2.1022   0.7108   3.2133   1.5153   0.5445   1.5309   0.6363 -0.1553655E-01 0.8375053 
1 1 1    4    2   21 o   1.5370   0.4308   0.8831   1.9654   2.9776   3.2484  -0.3263   2.4684   1.8428   0.6747   1.2311   0.5359 0.6117239 0.8616415 
1 1 1    4    2   22 o   2.1138   0.4511   2.0301   2.4269   10.168   4.2809  -1.8240   2.9460   3.0322   0.7172   1.1955   0.5473 1.836705 0.9021546 
1 1 1    4    2   23 o   2.7257   0.5022   9.2323   2.6070   10.499   2.8852   3.6000   6.0850   3.2008   0.4507   2.2507   0.8977 0.9501572 1.004488 
1 1 1    4    2   24 o   2.1886   0.5017   5.0749   2.4734   3.8152   4.3434   5.6794   3.0089   2.0845   0.7771   2.2926   0.6346 -0.2080376 1.003335 
1 1 1    4    2   25 o   1.7341   0.5041   1.3469   2.9486  -5.7000   6.0619   3.5309   3.3747   1.5538   0.7353   1.9144   0.6897 -0.3606139 1.008185 
1 1 1    4    2   26 o   2.4890   0.6476   7.5000   4.3901   4.5000   6.2085   10.500   6.2085   2.1686   0.8913   2.8093   0.9398 -0.6407406 1.295211 
1 1 1    4    2   27 o   2.4799   0.6449   7.4641   4.0379   7.1597   4.9100   8.1000   7.0972   2.4163   0.8352   2.5435   0.9827 -0.1271946 1.289702 
1 1 1    4    2   28 o   2.5646   0.5546   8.3511   3.3502   12.469   4.8289   4.5299   4.6518   3.1138   0.7777   2.0155   0.7909 1.098331 1.109194 
1 1 1    4    3    0 o   47.561   2.2938  2341.06  215.835  2378.90  305.188  2303.20  305.286   47.965   3.2145   47.157   3.2731 -0.000000 0.000000 
1 1 1    4    3    1 o   50.465   1.6813  2605.32  169.686  2594.60  238.884  2616.23  241.074   50.363   2.3716   50.567   2.3837 -0.2037086 3.362531 
1 1 1    4    3    2 o   38.468   1.8295  1520.20  140.752  1519.00  198.906  1521.40  199.200   38.453   2.5863   38.483   2.5882 -0.2964401E-01 3.658923 
1 1 1    4    3    3 f   35.605   1.4575  1290.75   97.872  1292.90  120.065  1286.50  168.967   35.751   1.6792   35.458   2.3826 0.2930756 2.914901 
1 1 1    4    3    4 o   39.797   1.3222  1606.17  105.211  1626.36  150.787  1587.01  146.873   40.037   1.8831   39.558   1.8564 0.4792252 2.644321 
1 1 1    4    3    5 o   22.514   0.7577  509.175   34.110  515.450   48.862  503.210   47.640   22.649   1.0787   22.380   1.0644 0.2691002 1.515407 
1 1 1    4    3    6 o   34.771   0.8754  1219.96   60.607  1180.98   89.184  1253.42   82.614   34.242   1.3023   35.301   1.1701 -1.058929 1.750744 
1 1 1    4    3    7 o   14.775   0.3647  218.529   10.777  221.003   15.388  216.147   15.098   14.857   0.5179   14.693   0.5138 0.1639938 0.7294803 
1 1 1    4    3    8 o   14.224   0.3826  202.753   10.775  203.639   14.280  201.583   16.421   14.262   0.5006   14.187   0.5788 0.7498169E-01 0.7652347 
1 1 1    4    3    9 o   40.523   1.0968  1662.39   88.865  1684.49  127.445  1641.46  123.976   40.781   1.5625   40.264   1.5395 0.5167351 2.193549 
1 1 1    4    3   10 o   26.451   0.3646  696.170   17.933  713.459   32.094  688.323   21.623   26.680   0.6015   26.222   0.4123 0.4582863 0.7292222 
1 1 1    4    3   11 o   12.919   0.1886  166.798   4.8695  172.048   7.0595  162.032   6.7256   13.112   0.2692   12.725   0.2643 0.3872709 0.3772277 
1 1 1    4    3   12 o   14.518   0.2013  211.111   5.8460  212.203   8.2616  210.015   8.2734   14.556   0.2838   14.481   0.2857 0.7536793E-01 0.4026684 
1 1 1    4    3   13 o   7.2600   0.1514   52.915   2.1967   55.430   3.1388   50.502   3.0753   7.4293   0.2112   7.0906   0.2169 0.3387628 0.3027392 
1 1 1    4    3   14 o   5.7637   0.1566   32.953   1.8047   33.441   2.5496   32.464   2.5550   5.8060   0.2196   5.7214   0.2233 0.8463860E-01 0.3131519 
1 1 1    4    3   15 f   3.6394   0.2120   13.455   1.5159   13.781   1.9818   12.994   2.3532   3.6967   0.2681   3.5821   0.3285 0.1145601 0.4239525 
1 1 1    4    3   16 o   5.6526   0.1648   32.005   1.8625   30.831   2.5873   33.267   2.6833   5.5451   0.2333   5.7601   0.2329 -0.2149534 0.3296648 
1 1 1    4    3   17 o   2.4494   0.3456   6.3757   1.5469   5.7291   2.7310   6.6812   1.8771   2.3246   0.5872   2.5743   0.3646 -0.2497354 0.6911944 
1 1 1    4    3   18 o   2.4115   0.3355   6.3868   1.5594   7.8646   2.1054   4.5908   2.3210   2.7699   0.3801   2.0531   0.5529 0.7167561 0.6709216 
1 1 1    4    3   19 o   3.2918   0.2822   11.100   1.8543   11.838   2.6120   10.349   2.6328   3.4052   0.3835   3.1784   0.4142 0.2267544 0.5644788 
1 1 1    4    3   20 o   2.1268   0.4236   4.8139   1.8865   5.3106   2.5799   4.2432   2.7656   2.2311   0.5747   2.0224   0.6226 0.2087023 0.8472845 
1 1 1    4    3   21 o   2.0875   0.4295   4.6036   1.9464   5.8862   2.7412   3.2996   2.7641   2.3376   0.5871   1.8374   0.6270 0.5001535 0.8589651 
1 1 1    4    3   22 o   2.1313   0.4642   4.8636   2.1831   4.1845   3.3059   5.3887   2.9071   2.0315   0.6857   2.2310   0.6260 -0.1995184 0.9284921 
1 1 1    4    3   23 o   1.9047   0.7192   3.0092   3.7448   3.0092   3.7448   0.0000   0.0000   1.9047   0.7192  ?   ?       ?      ? 
1 1 1    4    3   24 o   1.8803   0.5293   2.4224   2.8686   0.4000   5.4085   3.2140   3.3837   1.8709   0.8036   1.8896   0.6891 -0.1867068E-01 1.058663 
1 1 1    4    3   25 o   2.0863   0.4549   3.8696   2.2673   1.1181   2.9240   8.0181   3.5904   1.4980   0.6132   2.6747   0.6720 -1.176685 0.9097551 
1 1 1    4    3   26 o   3.3501   0.5119   8.9123   3.7248   1.4843   4.3507   29.300   7.2079   1.7053   0.7263   4.9950   0.7215 -3.289676 1.023778 
1 1 1    4    3   27 o   1.5596   0.4774  -0.0290   2.8402  -2.3854   3.9262   2.5577   4.1136   1.3222   0.6147   1.7970   0.7305 -0.4748510 0.9547263 
1 1 1    4    3   28 o   2.2457   0.4653   6.7209   2.6530   9.4929   3.1963   0.5816   4.7567   2.8516   0.5802   1.6398   0.7276 1.211750 0.9305941 
1 1 1    4    4    0 o   0.0000   0.3436   15.100   2.4863   14.500   3.5161   15.700   3.5161   0.0000   0.4993   0.0000   0.4720 -0.000000 0.000000 
1 1 1    4    4    1 o   26.615   0.8877  712.776   47.242  705.650   66.020  720.253   67.629   26.480   1.2466   26.750   1.2641 -0.2702065 1.775359 
1 1 1    4    4    2 o   13.824   0.4849  191.458   13.406  192.911   19.106  190.050   18.814   13.876   0.6885   13.773   0.6830 0.1030502 0.9698068 
1 1 1    4    4    3 o   11.423   0.5854  130.821   13.373  129.300   18.736  132.400   19.093   11.355   0.8250   11.490   0.8308 -0.1350861 1.170839 
1 1 1    4    4    4 o   21.229   0.8803  452.709   35.126  451.050   42.865  456.100   61.290   21.193   1.0113   21.265   1.4411 -0.7194138E-01 1.760542 
1 1 1    4    4    5 o   21.120   0.7141  447.991   30.164  448.586   42.709  447.399   42.607   21.134   1.0104   21.106   1.0093 0.2789879E-01 1.428182 
1 1 1    4    4    6 o   8.2409   0.2834   68.354   4.4338   66.700   7.5265   69.232   5.4870   8.1632   0.4610   8.3186   0.3298 -0.1553974 0.5668222 
1 1 1    4    4    7 o   10.038   0.2662  100.782   5.3423  102.592   7.6547   99.063   7.4593   10.126   0.3780   9.9499   0.3748 0.1756363 0.5323383 
1 1 1    4    4    8 o   3.0158   0.1695   9.1021   1.0213   9.1952   1.4129   9.0001   1.4779   3.0320   0.2330   2.9996   0.2464 0.3237724E-01 0.3390844 
1 1 1    4    4    9 o   11.588   0.2210  134.162   4.8393  134.950   8.3552  133.764   5.9365   11.613   0.3597   11.564   0.2567 0.4912376E-01 0.4419351 
1 1 1    4    4   10 o   7.5687   0.1591   57.281   2.4076   59.546   3.4406   55.107   3.3701   7.7153   0.2230   7.4221   0.2270 0.2931862 0.3182181 
1 1 1    4    4   11 o   14.936   0.2331  223.067   6.9591  231.731   10.075  215.163   9.6234   15.213   0.3311   14.659   0.3282 0.5537901 0.4662489 
1 1 1    4    4   12 o   4.0947   0.1752   16.756   1.4275   17.157   2.1389   16.434   1.9169   4.1385   0.2584   4.0509   0.2366 0.8763266E-01 0.3503775 
1 1 1    4    4   13 o   9.3859   0.1501   89.253   2.8155   93.956   4.0704   84.939   3.8984   9.6231   0.2115   9.1487   0.2131 0.4743910 0.3002080 
1 1 1    4    4   14 o   4.4280   0.1831   19.715   1.5880   21.703   2.1119   17.129   2.4088   4.6825   0.2255   4.1735   0.2886 0.5089879 0.3662390 
1 1 1    4    4   15 o   3.1478   0.2216   9.9947   1.3914   10.085   1.9035   9.8915   2.0391   3.1640   0.3008   3.1316   0.3256 0.3242064E-01 0.4432639 
1 1 1    4    4   16 o   2.3891   0.3878   6.0636   1.6027   6.2573   1.8217   5.4000   3.3715   2.4936   0.3653   2.2846   0.6842 0.2089531 0.7756055 
1 1 1    4    4   17 o   1.5870   0.3870   2.0085   1.4262   1.3170   1.7232   3.5121   2.5410   1.3065   0.4890   1.8676   0.5999 -0.5611191 0.7739295 
1 1 1    4    4   18 o   2.3293   0.3873   5.6112   1.7275   4.5335   2.1493   7.5782   2.9037   2.0353   0.5247   2.6233   0.5698 -0.5879815 0.7745332 
1 1 1    4    4   19 o   2.7584   0.3786   7.9290   1.9753   7.2320   2.5190   9.0420   3.1832   2.6103   0.5007   2.9066   0.5679 -0.2963202 0.7571569 
1 1 1    4    4   20 o   2.3151   0.3674   5.4714   1.6699   7.8515   2.5869   3.7712   2.1864   2.7346   0.4910   1.8956   0.5466 0.8389624 0.7347847 
1 1 1    4    4   21 o   1.9395   0.4833   3.5509   2.3187   3.2281   3.0983   3.9619   3.4958   1.8599   0.6618   2.0190   0.7044 -0.1591026 0.9665124 
1 1 1    4    4   22 f   2.2812   0.4838   5.5592   2.4194   6.9029   3.4524   4.2626   3.3915   2.5105   0.6736   2.0519   0.6945 0.4586439 0.9675233 
1 1 1    4    4   23 o   1.6956   0.6945   1.3427   3.7540   1.3427   3.7540   0.0000   0.0000   1.6956   0.6945  ?   ?       ?      ? 
1 1 1    4    4   24 o   1.7482   0.6605   2.4836   3.1593   0.0000   0.0000   2.4836   3.1593  ?   ?    1.7482   0.6605      ?      ? 
1 1 1    4    4   25 o   1.9966   0.5439   2.9038   3.4173   6.0862   4.3226  -2.4000   5.5803   2.3451   0.7841   1.6481   0.7541 0.6969981 1.087890 
1 1 1    4    4   26 o   2.8069   0.6310   8.0888   3.0340   15.300   8.1425   6.9262   3.2695   3.2021   1.0762   2.4117   0.6591 0.7904356 1.261964 
1 1 1    4    4   27 o   2.4314   0.5245   6.8832   3.0338   3.2000   4.2382   10.754   4.3445   1.8824   0.7497   2.9803   0.7338 -1.097918 1.049034 
1 1 1    4    4   28 o   1.7642   0.5206   2.3722   2.8429   1.8474   3.3967   3.6000   5.1949   1.5868   0.6565   1.9416   0.8082 -0.3548158 1.041236 
1 1 1    4    5    0 o   12.210   0.6374  151.760   15.368  154.100   21.689  149.400   21.779   12.308   0.8919   12.111   0.9110 -0.000000 0.000000 
1 1 1    4    5    1 o   50.036   1.6675  2560.49  166.842  2586.22  238.653  2535.90  233.336   50.275   2.3735   49.798   2.3428 0.4769859 3.335029 
1 1 1    4    5    2 o   38.841   1.2893  1529.34  100.153  1524.27  141.155  1534.48  142.125   38.777   1.8201   38.905   1.8266 -0.1277733 2.578576 
1 1 1    4    5    3 o   25.568   1.2173  661.800   62.249  661.800   87.985  661.800   88.082   25.568   1.7206   25.568   1.7225 0.3471375E-03 2.434646 
1 1 1    4    5    4 o   25.829   1.2292  675.560   63.487  680.300   90.668  671.000   88.927   25.916   1.7493   25.742   1.7273 0.1736374 2.458361 
1 1 1    4    5    5 o   21.826   0.8979  483.527   37.491  493.276   46.914  466.300   62.364   22.156   1.0587   21.497   1.4505 0.6597118 1.795821 
1 1 1    4    5    6 o   12.055   0.3806  142.847   8.4521  152.301   15.526  138.865   10.076   12.330   0.6296   11.779   0.4277 0.5508356 0.7611312 
1 1 1    4    5    7 o   1.7465   0.2557   3.1961   0.8577   2.9117   1.2957   3.4180   1.1443   1.6723   0.3939   1.8208   0.3262 -0.1485261 0.5114397 
1 1 1    4    5    8 o   12.076   0.3789  146.137   8.6387  145.750   14.911  146.332   10.598   12.061   0.6182   12.091   0.4383 -0.3004265E-01 0.7577928 
1 1 1    4    5    9 o   12.406   0.2107  153.976   5.2276  155.866   7.4377  152.131   7.3489   12.481   0.2980   12.331   0.2980 0.1504736 0.4213965 
1 1 1    4    5   10 o   8.9172   0.1804   79.470   3.1676   79.055   4.1286   80.064   4.9389   8.8893   0.2322   8.9451   0.2761 -0.5571556E-01 0.3607517 
1 1 1    4    5   11 o   3.2054   0.2285   10.370   1.3436   10.088   2.4325   10.495   1.6117   3.1727   0.3833   3.2381   0.2489 -0.6536412E-01 0.4570484 
1 1 1    4    5   12 o   13.782   0.1893  186.561   4.8317  200.916   8.8106  180.386   5.7780   14.146   0.3114   13.418   0.2153 0.7282991 0.3785941 
1 1 1    4    5   13 o   11.868   0.1511  138.521   3.5864  140.417   5.0674  136.617   5.0765   11.948   0.2121   11.788   0.2153 0.1597652 0.3022175 
1 1 1    4    5   14 o   3.2471   0.2138   8.2090   1.3823   8.8806   2.0794   7.6771   1.8504   3.3806   0.3075   3.1136   0.2972 0.2669439 0.4276480 
1 1 1    4    5   15 f   5.6068   0.1697   31.539   1.9031   31.151   2.6638   31.943   2.7197   5.5717   0.2390   5.6419   0.2410 -0.7024384E-01 0.3394704 
1 1 1    4    5   16 o   2.3888   0.2985   5.8043   1.3789   7.3486   2.0478   4.5233   1.8651   2.7014   0.3790   2.0761   0.4612 0.6253195 0.5969371 
1 1 1    4    5   17 o   3.1937   0.3322   10.379   2.1175   11.310   3.0927   9.5572   2.9052   3.3288   0.4645   3.0586   0.4749 0.2701781 0.6643351 
1 1 1    4    5   18 o   1.6763   0.3617   2.7645   1.4135   1.2569   1.9173   4.5597   2.0922   1.3130   0.5098   2.0395   0.5133 -0.7264308 0.7234651 
1 1 1    4    5   19 o   1.5524   0.3959   1.9524   1.6697   3.2365   2.2433   0.3572   2.5003   1.7789   0.5628   1.3259   0.5570 0.4529458 0.7918070 
1 1 1    4    5   20 o   1.8349   0.4716   2.8954   2.1560   3.2262   3.6663   2.7205   2.6657   1.9403   0.7158   1.7295   0.6141 0.2107972 0.9431345 
1 1 1    4    5   21 f   2.1885   0.4681   4.8097   2.0492   4.3960   2.4068   5.9000   3.9072   2.0268   0.5699   2.3503   0.7427 -0.3235717 0.9361526 
1 1 1    4    5   22 o   1.7884   0.5189   2.0907   2.4710  -3.4000   6.8964   2.8994   2.6467   1.8301   0.8377   1.7467   0.6127 0.8341229E-01 1.037854 
1 1 1    4    5   23 o   3.5795   0.4124   13.068   2.9522   0.0000   0.0000   13.068   2.9522  ?   ?    3.5795   0.4124      ?      ? 
1 1 1    4    5   24 o   2.4317   0.4603   7.0698   2.5759   9.4961   3.0537   1.0853   4.7958   3.0315   0.5037   1.8319   0.7705 1.199567 0.9205391 
1 1 1    4    5   25 o   1.5850   0.4602   1.3553   2.3417   1.0413   3.3485   1.6559   3.2761   1.5532   0.6479   1.6168   0.6538 -0.6352746E-01 0.9204808 
1 1 1    4    5   26 o   1.4950   0.4527   0.6046   2.5038  -2.3542   4.2344   2.1953   3.1048   1.3706   0.6376   1.6193   0.6427 -0.2487127 0.9053102 
1 1 1    4    5   27 o   1.7658   0.4844   2.6855   2.5079   4.3441   3.6265   1.1651   3.4720   1.9815   0.7148   1.5500   0.6540 0.4315377 0.9688504 
1 1 1    4    5   28 o   2.4014   0.4947   7.0334   2.5123   8.8625   3.8905   5.7252   3.2902   2.6473   0.7171   2.1555   0.6816 0.4917948 0.9893029 
1 1 1    4    6    0 o   1.2353   0.3259   0.9386   0.8328   1.5000   1.1416   0.3000   1.2175   1.4551   0.4870   1.0156   0.4331 -0.000000 0.000000 
1 1 1    4    6    1 o   23.267   0.7803  544.034   36.306  539.290   50.842  548.971   51.863   23.164   1.0974   23.370   1.1096 -0.2056904 1.560631 
1 1 1    4    6    2 o   15.495   0.5372  240.521   16.641  235.841   23.102  245.568   23.992   15.339   0.7530   15.651   0.7665 -0.3124533 1.074490 
1 1 1    4    6    3 o   10.492   0.4736  111.945   9.5676  103.900   15.519  116.877   12.152   10.181   0.7622   10.804   0.5624 -0.6231365 0.9472108 
1 1 1    4    6    4 o   10.511   0.5515  110.639   11.583  113.800   16.838  107.800   15.959   10.653   0.7903   10.369   0.7695 0.2839193 1.103052 
1 1 1    4    6    5 o   20.647   0.9911  429.779   40.906  437.500   58.930  422.600   56.827   20.824   1.4150   20.470   1.3881 0.3542728 1.982145 
1 1 1    4    6    6 f   26.893   1.0950  738.737   56.583  759.587   71.387  703.500   92.805   27.452   1.3002   26.333   1.7622 1.119297 2.189908 
1 1 1    4    6    7 o   27.353   0.7906  751.403   40.671  757.337   70.893  748.492   49.656   27.404   1.2935   27.301   0.9094 0.1023827 1.581180 
1 1 1    4    6    8 o   18.560   0.2291  344.598   8.5045  349.306   12.151  340.078   11.907   18.684   0.3252   18.436   0.3229 0.2483883 0.4582802 
1 1 1    4    6    9 o   32.507   0.4242  1060.60   26.101  1063.07   32.112  1055.79   44.806   32.576   0.4929   32.438   0.6906 0.1389198 0.8484742 
1 1 1    4    6   10 o   11.258   0.1925  126.714   4.2877  125.977   5.6594  127.706   6.5693   11.220   0.2522   11.295   0.2908 -0.7541943E-01 0.3849231 
1 1 1    4    6   11 o   15.692   0.1579  246.505   4.9551  247.440   7.0581  245.596   6.9582   15.722   0.2245   15.663   0.2221 0.5851936E-01 0.3157916 
1 1 1    4    6   12 o   10.554   0.1517  111.960   3.2017  109.245   4.4729  114.813   4.5850   10.423   0.2146   10.686   0.2145 -0.2623405 0.3034229 
1 1 1    4    6   13 o   1.7309   0.3984   2.6646   1.5670   2.6341   2.0557   2.7069   2.4210   1.6946   0.5390   1.7673   0.5867 -0.7273686E-01 0.7967402 
1 1 1    4    6   14 o   7.0772   0.1641   50.467   2.3227   51.369   3.2811   49.560   3.2884   7.1411   0.2297   7.0132   0.2344 0.1279030 0.3282385 
1 1 1    4    6   15 o   2.2381   0.3143   4.7684   1.3709   8.2056   2.2303   2.6814   1.7379   2.8535   0.3908   1.6228   0.4924 1.230627 0.6286562 
1 1 1    4    6   16 o   3.1511   0.2283   9.8814   1.4288   8.4121   1.9230   11.692   2.1347   2.8918   0.3325   3.4104   0.3130 -0.5186439 0.4566209 
1 1 1    4    6   17 o   3.1353   0.2847   10.182   1.7395   9.3940   2.7255   10.724   2.2596   3.0228   0.4508   3.2478   0.3479 -0.2249353 0.5694330 
1 1 1    4    6   18 o   1.5816   0.5613   2.3800   2.2268   0.0000   0.0000   2.3800   2.2268  ?   ?    1.5816   0.5613      ?      ? 
1 1 1    4    6   19 o   2.2616   0.4872   5.4331   2.5628   7.4937   3.3422   2.4926   3.9925   2.6378   0.6400   1.8854   0.7347 0.7524401 0.9743623 
1 1 1    4    6   20 o   3.0189   0.3994   8.2214   2.2349   14.494   4.1138   5.5953   2.6619   3.7527   0.5481   2.2851   0.5811 1.467628 0.7988420 
1 1 1    4    6   21 o   3.3469   0.3478   11.112   2.2697   13.576   3.7575   9.6969   2.8480   3.6222   0.5187   3.0716   0.4636 0.5505228 0.6956673 
1 1 1    4    6   22 o   1.7371   0.4358   1.9024   2.2644  -2.2224   3.3911   5.2214   3.0419   1.2702   0.5836   2.2039   0.6474 -0.9336283 0.8716564 
1 1 1    4    6   23 o   2.3654   0.5807   4.6288   2.5132   4.1713   2.6998   7.6000   6.8800   1.9943   0.6154   2.7364   0.9849 -0.7421404 1.161361 
1 1 1    4    6   24 o   2.4789   0.6323   5.6936   3.6549   4.8135   4.2713   8.1000   7.0630   2.1959   0.7776   2.7620   0.9974 -0.5661113 1.264690 
1 1 1    4    6   25 f   2.7891   0.4764   9.6906   2.5794   11.055   3.0479   6.2474   4.8417   3.2346   0.4711   2.3436   0.8281 0.8909419 0.9527183 
1 1 1    4    6   26 o   2.2655   0.5634   5.6705   3.2424   9.0085   4.9968   3.2428   4.2614   2.6509   0.8401   1.8801   0.7508 0.7707702 1.126725 
1 1 1    4    6   27 o   1.6309   0.5208  -1.2021   2.8903   3.8000   6.3993  -2.4841   3.2396   2.0930   0.8857   1.1688   0.5483 0.9241520 1.041669 
1 1 1    4    7    0 o   10.969   0.5861  122.614   12.670  115.400   17.874  129.900   17.962   10.633   0.8531   11.305   0.8038 -0.000000 0.000000 
1 1 1    4    7    1 o   28.074   0.9355  793.148   52.474  813.902   76.334  774.556   72.252   28.419   1.3430   27.729   1.3028 0.6890888 1.871100 
1 1 1    4    7    2 o   15.069   0.5237  227.545   15.781  224.425   22.012  230.844   22.636   14.963   0.7355   15.175   0.7458 -0.2119846 1.047488 
1 1 1    4    7    3 o   10.453   0.4749  110.899   9.5014  104.500   15.696  114.600   11.937   10.209   0.7687   10.698   0.5579 -0.4885864 0.9498500 
1 1 1    4    7    4 o   16.237   0.7951  264.617   25.778  256.100   35.256  274.400   37.786   15.959   1.1046   16.516   1.1439 -0.5570459 1.590172 
1 1 1    4    7    5 o   29.751   1.4175  899.958   84.184  871.600  114.919  932.800  123.670   29.257   1.9639   30.245   2.0445 -0.9870853 2.834961 
1 1 1    4    7    6 o   14.678   0.7325  213.246   21.239  196.500   27.569  237.700   33.314   13.983   0.9858   15.372   1.0836 -1.388397 1.464909 
1 1 1    4    7    7 f   17.126   0.3825  284.130   11.794  315.900   22.747  272.450   13.792   17.753   0.6406   16.498   0.4180 1.255211 0.7649454 
1 1 1    4    7    8 o   27.246   0.3946  733.505   20.578  779.164   35.025  709.436   25.430   27.877   0.6282   26.615   0.4777 1.261757 0.7892255 
1 1 1    4    7    9 o   14.793   0.2017  219.004   5.9662  220.539   8.4068  217.447   8.4685   14.845   0.2832   14.740   0.2873 0.1045847 0.4033495 
1 1 1    4    7   10 o   14.421   0.1984  208.219   5.7217  207.878   8.0536  208.566   8.1303   14.409   0.2795   14.433   0.2817 -0.2369022E-01 0.3967824 
1 1 1    4    7   11 o   5.4204   0.1555   29.447   1.6859   28.838   2.3811   30.059   2.3873   5.3641   0.2219   5.4767   0.2180 -0.1125607 0.3110681 
1 1 1    4    7   12 o   5.2898   0.1583   27.200   1.6679   30.765   2.3978   23.859   2.3215   5.6185   0.2134   4.9610   0.2340 0.6575623 0.3166670 
1 1 1    4    7   13 o   3.1716   0.2428   9.5775   1.5315   9.5079   2.2896   9.6338   2.0602   3.1698   0.3612   3.1735   0.3246 -0.3643990E-02 0.4855931 
1 1 1    4    7   14 o   5.1322   0.1742   26.450   1.7885   26.472   2.5364   26.428   2.5224   5.1343   0.2470   5.1301   0.2458 0.4208565E-02 0.3484966 
1 1 1    4    7   15 o   1.8541   0.4051   3.5863   1.6609   2.2704   2.8720   4.2475   2.0359   1.6981   0.6322   2.0101   0.5066 -0.3119661 0.8101068 
1 1 1    4    7   16 o   5.2046   0.2003   27.219   2.0488   27.074   2.6589   27.432   3.2145   5.1904   0.2561   5.2188   0.3080 -0.2845526E-01 0.4005649 
1 1 1    4    7   17 o   2.7883   0.2916   8.0891   1.6129   8.6684   2.2021   7.4187   2.3689   2.9037   0.3792   2.6729   0.4431 0.2307742 0.5832274 
1 1 1    4    7   18 f   3.4947   0.3049   13.084   1.9850   14.397   2.4817   10.751   3.3073   3.7670   0.3294   3.2225   0.5132 0.5445366 0.6097841 
1 1 1    4    7   19 o   4.7746   0.2290   23.132   2.1497   23.761   2.8174   22.256   3.3256   4.8569   0.2900   4.6922   0.3544 0.1646919 0.4579391 
1 1 1    4    7   20 o   2.4214   0.4692   3.6928   2.8913   13.200   4.7590  -1.8696   3.6402   3.4840   0.7071   1.3589   0.6168 2.125113 0.9383639 
1 1 1    4    7   21 f   2.2582   0.4864   5.3901   2.3892   6.4049   3.6107   4.5997   3.1867   2.4222   0.7036   2.0943   0.6717 0.3279121 0.9727167 
1 1 1    4    7   22 o   2.1162   0.4054   4.1710   2.2022   8.9359   3.0793  -0.8175   3.1508   2.8924   0.5525   1.3401   0.5935 1.552226 0.8108509 
1 1 1    4    7   23 o   1.8237   0.5787  -1.6642   4.1477  -1.2000   7.1462  -1.9000   5.0933   2.0075   0.8912   1.6399   0.7384 0.3676187 1.157369 
1 1 1    4    7   24 o   2.1500   0.5237   4.8581   2.7664   5.9343   3.4040   2.7649   4.7474   2.3212   0.6857   1.9788   0.7917 0.3423666 1.047372 
1 1 1    4    7   25 o   1.8259   0.4956   3.0121   2.5656   4.3133   3.7724   1.8924   3.4996   2.0013   0.7280   1.6504   0.6727 0.3509524 0.9911975 
1 1 1    4    7   26 f   2.4546   0.6201   6.2783   3.5172   11.300   6.7942   4.4399   4.1109   2.8811   0.9830   2.0281   0.7561 0.8529856 1.240115 
1 1 1    4    7   27 o   2.7791   0.5390   9.7536   3.8824   17.519   5.3194   0.9021   5.6794   3.7763   0.7307   1.7818   0.7926 1.994433 1.078059 
1 1 1    4    8    0 o   2.4157   0.3709   22.325   3.3165   24.100   4.7246   20.600   4.6565   4.8314   0.5013   0.0000   0.5467 -0.000000 0.000000 
1 1 1    4    8    1 o   5.4920   0.5262   30.200   5.7803   0.0000   0.0000   30.200   5.7803  ?   ?    5.4920   0.5262      ?      ? 
1 1 1    4    8    2 f   25.932   1.0743  670.591   51.406  703.200   93.712  656.555   61.482   26.326   1.7798   25.538   1.2037 0.7880821 2.148673 
1 1 1    4    8    3 o   14.315   0.7119  205.039   20.312  196.300   27.400  215.700   30.264   13.979   0.9800   14.650   1.0329 -0.6708527 1.423848 
1 1 1    4    8    4 o   30.810   1.4667  969.276   90.379  972.400  128.304  966.200  127.331   30.858   2.0790   30.762   2.0696 0.9566116E-01 2.933493 
1 1 1    4    8    5 f   19.155   0.9275  370.076   35.526  364.100   49.543  376.400   50.969   18.997   1.3039   19.314   1.3195 -0.3161793 1.855099 
1 1 1    4    8    6 o   31.460   0.6831  992.746   42.857  1023.70   63.466  966.800   58.105   31.905   0.9946   31.016   0.9367 0.8894806 1.366260 
1 1 1    4    8    7 f   13.435   0.3288  181.177   8.4250  179.400   14.210  182.140   10.462   13.381   0.5310   13.489   0.3878 -0.1077423 0.6575089 
1 1 1    4    8    8 o   31.260   0.4374  977.863   26.705  992.425   42.787  968.570   34.180   31.439   0.6805   31.081   0.5499 0.3583107 0.8748730 
1 1 1    4    8    9 o   3.0212   0.2168   9.1462   1.3078   8.4746   1.8413   9.8299   1.8577   2.9091   0.3165   3.1334   0.2964 -0.2242656 0.4336262 
1 1 1    4    8   10 o   24.188   0.2093  586.736   10.125  591.502   14.328  581.980   14.312   24.286   0.2950   24.089   0.2971 0.1967735 0.4186285 
1 1 1    4    8   11 o   6.1625   0.1854   38.802   2.2821   38.913   3.3042   38.702   3.1557   6.1679   0.2679   6.1570   0.2563 0.1090908E-01 0.3707058 
1 1 1    4    8   12 o   2.2152   0.3447   4.5936   1.3480   5.6050   2.6438   4.2384   1.5670   2.3814   0.5638   2.0489   0.3967 0.3324881 0.6894009 
1 1 1    4    8   13 o   3.7369   0.2104   14.034   1.5213   14.484   2.5076   13.772   1.9138   3.7788   0.3318   3.6949   0.2590 0.8389330E-01 0.4208939 
1 1 1    4    8   14 o   2.5139   0.3661   7.0187   1.6856   5.1970   2.9607   7.8923   2.0504   2.2282   0.6341   2.7997   0.3662 -0.5715227 0.7322093 
1 1 1    4    8   15 o   3.4890   0.2442   12.314   1.6565   11.955   2.6548   12.543   2.1197   3.4445   0.3854   3.5334   0.3000 -0.8897710E-01 0.4883447 
1 1 1    4    8   16 o   2.5231   0.3207   6.8749   1.5375   4.7774   2.2371   8.7527   2.1167   2.1103   0.5306   2.9358   0.3605 -0.8254714 0.6414597 
1 1 1    4    8   17 o   2.7303   0.3274   8.1929   1.6822   6.3229   2.5426   9.6488   2.2435   2.3977   0.5428   3.0629   0.3662 -0.6652114 0.6548315 
1 1 1    4    8   18 o   3.1227   0.6637   10.529   4.0176   0.0000   0.0000   10.529   4.0176  ?   ?    3.1227   0.6637      ?      ? 
1 1 1    4    8   19 f   2.1723   0.5228   4.8270   2.7982   6.3361   3.2596   0.6000   5.4554   2.4295   0.6556   1.9150   0.8144 0.5145299 1.045532 
1 1 1    4    8   20 o   2.5744   0.4980   7.9070   2.4855   3.4000   5.8550   8.8976   2.7451   2.2049   0.8802   2.9440   0.4662 -0.7391357 0.9960589 
1 1 1    4    8   21 f   1.8089   0.6132   3.2424   2.6438   0.0000   0.0000   3.2424   2.6438  ?   ?    1.8089   0.6132      ?      ? 
1 1 1    4    8   22 o   2.0891   0.5949   1.9035   4.1058  -2.7000   6.1523   5.6000   5.5130   1.7635   0.8010   2.4147   0.8798 -0.6512164 1.189831 
1 1 1    4    8   23 o   2.6833   0.5292   7.9398   2.7066   8.1438   3.1138   7.3092   5.4746   2.7479   0.5846   2.6187   0.8824 0.1292057 1.058482 
1 1 1    4    8   24 o   1.8087   0.5140   1.7878   2.8396   0.2794   3.6594   4.0706   4.5019   1.5333   0.6599   2.0841   0.7882 -0.5507938 1.027975 
1 1 1    4    8   25 o   2.3068   0.5385   6.0042   3.3288   0.9298   4.8684   10.460   4.5619   1.7174   0.7499   2.8961   0.7731 -1.178761 1.077055 
1 1 1    4    8   26 o   3.0184   0.4951   12.264   3.2492   16.751   4.0738   4.4208   5.3866   3.9277   0.5186   2.1091   0.8435 1.818643 0.9901459 
1 1 1    4    8   27 o   2.3279   0.6008   7.3251   3.7762   8.7596   4.3839   3.2000   7.4342   2.5917   0.7811   2.0642   0.9130 0.5274708 1.201581 
1 1 1    4    9    0 o   24.881   1.2075  632.293   59.397  607.700   83.904  657.000   84.097   24.379   1.7413   25.383   1.6733 -0.000000 0.000000 
1 1 1    4    9    1 o   18.215   0.6211  333.061   22.628  333.626   32.051  332.500   31.951   18.230   0.8791   18.200   0.8778 0.3069305E-01 1.242281 
1 1 1    4    9    2 o   32.896   1.3612  1092.15   82.972  1130.10  149.491  1075.26   99.746   33.193   2.2518   32.598   1.5299 0.5949287 2.722381 
1 1 1    4    9    3 o   35.146   1.6831  1270.79  118.207  1301.40  171.529  1243.10  163.127   35.535   2.4135   34.758   2.3466 0.7767944 3.366273 
1 1 1    4    9    4 o   20.829   0.4941  434.653   20.559  442.400   29.894  427.700   28.320   21.004   0.7116   20.654   0.6856 0.3498287 0.9881482 
1 1 1    4    9    5 o   28.935   0.6335  841.357   36.659  843.000   51.731  839.700   51.957   28.964   0.8930   28.906   0.8987 0.5764389E-01 1.266965 
1 1 1    4    9    6 o   21.425   0.5100  460.751   21.850  460.800   30.640  460.700   31.168   21.427   0.7150   21.423   0.7274 0.3694534E-02 1.019972 
1 1 1    4    9    7 o   9.2174   0.3362   85.050   6.1971   0.0000   0.0000   85.050   6.1971  ?   ?    9.2174   0.3362      ?      ? 
1 1 1    4    9    8 o   10.984   0.2518  120.856   5.5291  120.786   7.7328  120.929   7.9089   10.981   0.3521   10.987   0.3599 -0.6079674E-02 0.5035125 
1 1 1    4    9    9 o   6.1186   0.2033   37.022   2.4459   40.232   3.8899   34.922   3.1456   6.3339   0.3071   5.9032   0.2664 0.4306955 0.4065412 
1 1 1    4    9   10 o   8.5717   0.1756   74.034   3.0091   72.546   4.2119   75.586   4.3003   8.4837   0.2482   8.6597   0.2483 -0.1759415 0.3511022 
1 1 1    4    9   11 f   3.9543   0.2246   15.374   1.7751   15.724   2.4880   15.012   2.5333   3.9986   0.3111   3.9099   0.3240 0.8873248E-01 0.4491585 
1 1 1    4    9   12 o   6.0531   0.1708   37.482   2.0673   37.104   2.9304   37.856   2.9168   6.0217   0.2433   6.0845   0.2397 -0.6278706E-01 0.3415508 
1 1 1    4    9   13 o   6.6828   0.1682   44.682   2.2437   42.639   3.0643   47.042   3.2944   6.5190   0.2350   6.8467   0.2406 -0.3277755 0.3363336 
1 1 1    4    9   14 o   4.7118   0.2427   22.016   2.2044   23.471   3.6917   21.209   2.7482   4.8280   0.3823   4.5956   0.2990 0.2324190 0.4853640 
1 1 1    4    9   15 o   5.3627   0.2025   28.437   2.1525   24.917   2.8301   33.268   3.3154   4.9761   0.2844   5.7492   0.2883 -0.7731485 0.4049780 
1 1 1    4    9   16 o   3.4492   0.2767   12.310   1.8676   12.597   2.4228   11.890   2.9316   3.5099   0.3451   3.3886   0.4326 0.1212900 0.5533907 
1 1 1    4    9   17 f   1.9532   0.4455   4.0234   2.3185  -2.0000   4.4459   6.2734   2.7172   1.5031   0.6821   2.4033   0.5733 -0.9001588 0.8910214 
1 1 1    4    9   18 o   3.2737   0.2875   10.790   1.8698   12.721   2.7674   9.1678   2.5363   3.5430   0.3905   3.0045   0.4221 0.5385439 0.5750483 
1 1 1    4    9   19 f   2.1770   0.4698   5.1661   2.2875   6.3158   2.8315   3.0055   3.8815   2.4233   0.5898   1.9306   0.7315 0.4927597 0.9396299 
1 1 1    4    9   20 o   4.9194   0.2487   24.663   2.4391   25.937   3.3807   23.279   3.5223   5.0561   0.3343   4.7827   0.3682 0.2733331 0.4973619 
1 1 1    4    9   21 o   2.0571   0.5445   3.5581   2.6542   3.4599   3.0114   3.9000   5.6187   1.8858   0.6540   2.2284   0.8707 -0.3425528 1.088902 
1 1 1    4    9   22 o   1.9361   0.4994   3.2297   2.5943   4.7364   3.5617   1.5268   3.7864   2.1483   0.7115   1.7238   0.7008 0.4245765 0.9987243 
1 1 1    4    9   23 o   2.9872   0.6586   8.9464   4.0708   6.8298   4.8216   14.200   7.5963   2.5119   0.8277   3.4624   1.0248 -0.9505212 1.317286 
1 1 1    4    9   24 f   1.7065   0.4847   1.9385   2.5217   3.0306   3.8313   1.1039   3.3494   1.8597   0.7211   1.5534   0.6480 0.3063010 0.9694527 
1 1 1    4    9   25 o   2.4841   0.5269   7.6081   2.8245   7.9308   4.0672   7.3074   3.9255   2.5307   0.7500   2.4375   0.7402 0.9316683E-01 1.053762 
1 1 1    4    9   26 o   2.7457   0.4560   8.8321   2.4637   7.8611   3.3819   9.9302   3.5965   2.5758   0.6550   2.9156   0.6348 -0.3397892 0.9120955 
1 1 1    4    9   27 f   1.9903   0.5656   4.1998   3.3430   3.7065   4.1959   5.0572   5.5318   1.8823   0.7471   2.0983   0.8492 -0.2160820 1.131104 
1 1 1    4   10    0 o   23.309   0.5310  545.900   24.695  555.200   34.924  536.600   34.924   23.509   0.7445   23.109   0.7575 -0.000000 0.000000 
1 1 1    4   10    1 f   19.906   0.4067  400.405   15.554  384.600   25.607  409.645   19.580   19.587   0.6537   20.226   0.4840 -0.6389599 0.8133805 
1 1 1    4   10    2 o   22.548   0.4438  512.214   19.100  500.900   32.067  518.435   23.779   22.346   0.7175   22.751   0.5226 -0.4042377 0.8876521 
1 1 1    4   10    3 o   22.087   0.5099  488.227   22.466  506.000   33.192  473.200   30.520   22.456   0.7391   21.719   0.7026 0.7363968 1.019726 
1 1 1    4   10    4 o   18.338   0.4542  337.278   16.656  332.200   23.505  342.400   23.606   18.200   0.6458   18.477   0.6388 -0.2778740 0.9083161 
1 1 1    4   10    5 o   1.8279   0.3786   2.9936   1.8054  -0.9000   2.7350   6.0000   2.4033   1.2546   0.5544   2.4011   0.5158 -1.146486 0.7572911 
1 1 1    4   10    6 o   23.897   0.5465  574.025   26.068  587.300   38.239  562.500   35.630   24.151   0.7917   23.643   0.7535 0.5077934 1.092913 
1 1 1    4   10    7 o   18.855   0.4029  358.155   14.455  354.700   24.502  360.000   17.902   18.769   0.6527   18.940   0.4726 -0.1703739 0.8058525 
1 1 1    4   10    8 o   14.556   0.2790  214.819   7.7383  206.700   12.976  219.300   9.6400   14.329   0.4528   14.783   0.3261 -0.4541349 0.5579746 
1 1 1    4   10    9 o   4.3720   0.2582   19.363   2.2527   18.325   3.0593   20.593   3.3294   4.2455   0.3603   4.4985   0.3701 -0.2530951 0.5164844 
1 1 1    4   10   10 o   9.2904   0.1780   85.099   3.3037   90.708   4.8084   80.084   4.5469   9.5793   0.2510   9.0016   0.2526 0.5777826 0.3560566 
1 1 1    4   10   11 o   5.4575   0.2077   25.044   2.2252   27.575   3.5766   23.446   2.8423   5.7366   0.3117   5.1783   0.2744 0.5583034 0.4153256 
1 1 1    4   10   12 o   3.2362   0.2561   10.539   1.6444   10.820   2.4997   10.325   2.1833   3.2725   0.3819   3.2000   0.3411 0.7251167E-01 0.5121069 
1 1 1    4   10   13 o   2.9762   0.2826   8.9720   1.6584   10.881   2.3771   7.1617   2.3148   3.2883   0.3615   2.6641   0.4344 0.6242666 0.5651464 
1 1 1    4   10   14 f   4.2339   0.2242   18.124   1.8879   16.886   2.7575   19.216   2.5902   4.0956   0.3366   4.3723   0.2962 -0.2766442 0.4484097 
1 1 1    4   10   15 o   3.5553   0.2602   12.760   1.8307   10.403   2.4752   15.606   2.7201   3.1926   0.3876   3.9181   0.3471 -0.7255485 0.5203463 
1 1 1    4   10   16 o   3.7214   0.4377   13.995   2.6837   17.400   5.7394   13.042   3.0361   3.8972   0.7637   3.5457   0.4281 0.3515046 0.8754916 
1 1 1    4   10   17 o   2.1518   0.4674   5.2119   2.4152  -0.1000   4.7366   7.0783   2.8077   1.7299   0.7476   2.5737   0.5613 -0.8437331 0.9348513 
1 1 1    4   10   18 o   2.7650   0.4041   8.2803   2.1239   6.9858   3.4658   9.0588   2.6876   2.5469   0.6710   2.9832   0.4505 -0.4362407 0.8082013 
1 1 1    4   10   19 o   5.3907   0.2261   29.479   2.4316   30.676   3.3713   28.181   3.5103   5.5078   0.3061   5.2737   0.3328 0.2340674 0.4521447 
1 1 1    4   10   20 o   3.8628   0.3987   15.446   3.0567   14.842   4.0501   16.246   4.6593   3.7831   0.5353   3.9426   0.5909 -0.1595087 0.7973020 
1 1 1    4   10   21 o   2.6144   0.5350   7.7934   3.0412   4.8054   5.0637   9.4793   3.8037   2.2795   0.8412   2.9493   0.6612 -0.6697967 1.069958 
1 1 1    4   10   22 o   2.4496   0.4958   5.7816   3.1605  -1.0062   4.6347   11.682   4.3211   1.6251   0.7198   3.2741   0.6820 -1.648988 0.9915860 
1 1 1    4   10   23 f   2.9223   0.4892   9.3281   2.8298   7.0701   3.7542   12.299   4.3063   2.5124   0.7137   3.3323   0.6694 -0.8199592 0.9784656 
1 1 1    4   10   24 o   2.7089   0.6214   9.4913   3.9457   11.100   5.1798   7.2674   6.0904   2.9669   0.8367   2.4509   0.9190 0.5159686 1.242824 
1 1 1    4   10   25 o   2.6879   0.5041   8.7934   2.8398   6.2736   4.0860   11.148   3.9497   2.2890   0.7623   3.0869   0.6598 -0.7978823 1.008172 
1 1 1    4   10   26 o   1.8804   0.5647   2.2736   3.6331   4.6702   5.8215   0.7447   4.6498   2.1078   0.8643   1.6531   0.7271 0.4546438 1.129451 
1 1 1    4   11    0 o   1.9627   0.4792   2.5525   1.7040   4.1000   2.4951   1.2000   2.3327   2.3633   0.7226   1.5621   0.6296 -0.000000 0.000000 
1 1 1    4   11    1 o   26.908   0.5926  725.996   31.894   0.0000   0.0000  725.996   31.894  ?   ?    26.908   0.5926      ?      ? 
1 1 1    4   11    2 o   21.788   0.4427  475.803   18.087  477.400   31.685  475.031   22.029   21.803   0.7266   21.773   0.5059 0.3016281E-01 0.8854002 
1 1 1    4   11    3 o   12.998   0.3797  169.406   9.8711  168.400   14.004  170.400   13.916   12.960   0.5403   13.037   0.5337 -0.7715416E-01 0.7594651 
1 1 1    4   11    4 o   6.3446   0.3230   40.366   4.0934   40.000   5.9259   40.700   5.6611   6.3167   0.4691   6.3725   0.4442 -0.5584908E-01 0.6459994 
1 1 1    4   11    5 f   12.473   0.3710  155.173   9.2099  166.200   13.880  146.500   12.310   12.865   0.5395   12.081   0.5095 0.7837296 0.7420231 
1 1 1    4   11    6 o   11.954   0.3091  143.312   7.3819  146.900   10.741  140.100   10.162   12.095   0.4441   11.813   0.4301 0.2816992 0.6182130 
1 1 1    4   11    7 f   8.5706   0.3074   74.100   5.2658   71.300   7.4469   76.900   7.4469   8.4072   0.4429   8.7339   0.4263 -0.3266983 0.6147367 
1 1 1    4   11    8 o   10.734   0.2828  123.605   5.7167  111.900   9.5910  130.055   7.1197   10.236   0.4685   11.231   0.3170 -0.9945402 0.5656309 
1 1 1    4   11    9 o   3.4945   0.4515   11.636   3.0448   15.600   4.4684   8.2000   4.1602   4.0567   0.5507   2.9322   0.7157 1.124549 0.9030517 
1 1 1    4   11   10 o   11.630   0.2584  106.265   5.7519  109.300   9.8871  104.712   7.0718   12.125   0.4077   11.136   0.3175 0.9890041 0.5167841 
1 1 1    4   11   11 f   2.1654   0.4143   4.8376   1.8563   3.6292   2.4820   6.3714   2.7964   1.8857   0.5914   2.4451   0.5805 -0.5593511 0.8286940 
1 1 1    4   11   12 o   4.9620   0.2131   24.560   2.1022   28.620   3.1053   21.126   2.8562   5.3386   0.2908   4.5854   0.3114 0.7532282 0.4261289 
1 1 1    4   11   13 f   3.9708   0.2521   15.956   1.9912   14.445   2.8662   17.365   2.7683   3.7866   0.3785   4.1551   0.3331 -0.3685727 0.5041911 
1 1 1    4   11   14 o   4.2743   0.2328   18.133   1.9606   20.478   3.1093   16.585   2.5261   4.4970   0.3457   4.0517   0.3117 0.4452901 0.4655026 
1 1 1    4   11   15 o   1.9042   0.4184   4.0108   2.0283   6.0431   2.4806  -0.0886   3.5232   2.3434   0.5403   1.4649   0.6388 0.8784815 0.8367106 
1 1 1    4   11   16 o   2.3329   0.4871   5.7374   2.5637   8.2376   3.6131   3.2020   3.6384   2.7467   0.6649   1.9191   0.7121 0.8276086 0.9742295 
1 1 1    4   11   17 o   2.9419   0.6112   8.9060   3.5225   8.2817   4.1208   10.600   6.7880   2.7648   0.7332   3.1189   0.9780 -0.3541541 1.222325 
1 1 1    4   11   18 o   1.5967   0.4704   0.2276   2.4105  -0.9738   2.9654   2.5675   4.1386   1.2848   0.5720   1.9085   0.7468 -0.6237434 0.9407200 
1 1 1    4   11   19 o   3.5182   0.4713   14.035   2.7430   14.728   3.1568   11.898   5.5421   3.7950   0.4159   3.2414   0.8459 0.5536795 0.9426314 
1 1 1    4   11   20 o   2.3853   0.5810   5.6536   3.4851   3.1762   5.0235   7.9524   4.8389   2.0827   0.8204   2.6878   0.8229 -0.6051233 1.162007 
1 1 1    4   11   21 o   2.4687   0.5431   6.3350   3.0997   3.7045   4.3404   9.0727   4.4280   2.0713   0.7760   2.8660   0.7601 -0.7946622 1.086202 
1 1 1    4   11   22 o   2.5781   0.4554   6.4087   2.9230   13.215   4.1964  -0.0059   4.0738   3.5523   0.5907   1.6039   0.6932 1.948394 0.9107476 
1 1 1    4   11   23 o   1.9736   0.5556   3.2799   3.0225   3.9371   3.4152   0.9043   6.4928   1.9599   0.6951   1.9874   0.8670 -0.2752841E-01 1.111229 
1 1 1    4   11   24 o   1.5284   0.4908  -1.1803   3.3219  -3.7095   5.1882   0.5770   4.3246   1.4460   0.6831   1.6108   0.7050 -0.1648276 0.9816320 
1 1 1    4   11   25 o   2.7933   0.6078   10.329   3.8582   12.143   4.9100   7.4000   6.2382   3.1328   0.7852   2.4538   0.9279 0.6790287 1.215523 
1 1 1    4   11   26 o   1.8669   0.6066  -0.0705   3.8914   5.9000   9.2929  -1.3401   4.2852   2.3070   1.0206   1.4269   0.6558 0.8800504 1.213141 
1 1 1    4   12    0 o   3.2207   0.6707   8.1000   3.0399   8.1000   3.0399   0.0000   0.0000   3.2207   0.6707   3.2207   0.6707 -0.000000 0.000000 
1 1 1    4   12    1 o   24.218   0.4775  588.086   21.574  596.200   38.254  584.302   26.124   24.313   0.7867   24.123   0.5415 0.1899014 0.9550231 
1 1 1    4   12    2 o   6.6802   0.2727   42.594   3.3765   50.400   6.2662   39.400   4.0082   7.0884   0.4420   6.2719   0.3195 0.8164997 0.5454081 
1 1 1    4   12    3 o   9.5766   0.3330   92.056   6.3750   90.800   8.8664   93.400   9.1725   9.5094   0.4662   9.6438   0.4756 -0.1343861 0.6659545 
1 1 1    4   12    4 f   9.3849   0.4321   88.500   8.1111   0.0000   0.0000   88.500   8.1111  ?   ?    9.3849   0.4321      ?      ? 
1 1 1    4   12    5 o   8.4834   0.3011   72.500   5.1082   71.300   7.2241   73.700   7.2241   8.4127   0.4294   8.5542   0.4223 -0.1414518 0.6022023 
1 1 1    4   12    6 o   9.2126   0.3070   86.769   5.6534   83.300   7.9594   90.300   8.0314   9.0236   0.4410   9.4017   0.4271 -0.3780651 0.6139589 
1 1 1    4   12    7 o   13.373   0.2959  159.736   7.9127  164.800   11.321  154.900   11.064   13.574   0.4170   13.171   0.4200 0.4028139 0.5918536 
1 1 1    4   12    8 o   7.8140   0.2710   59.202   4.0212   60.600   6.9196   58.489   4.9413   7.9132   0.4372   7.7148   0.3202 0.1983356 0.5419571 
1 1 1    4   12    9 o   17.504   0.3692  340.450   12.220  338.000   20.757  341.750   15.117   17.158   0.6049   17.850   0.4234 -0.6919937 0.7383557 
1 1 1    4   12   11 o   7.3039   0.2236   53.098   3.1585   51.661   3.9641   55.596   5.2269   7.1741   0.2763   7.4337   0.3516 -0.2595820 0.4471413 
1 1 1    4   12   12 o   1.6822   0.4653   1.3708   2.1874   0.4577   2.6782   3.2000   3.7907   1.3927   0.5801   1.9717   0.7278 -0.5790086 0.9306907 
1 1 1    4   12   13 o   3.3032   0.3301   11.473   2.0804   13.570   2.8757   9.1705   3.0133   3.6578   0.3931   2.9485   0.5305 0.7092774 0.6602604 
1 1 1    4   12   14 o   2.2504   0.4101   5.1960   1.8938   8.1967   3.0246   3.2612   2.4288   2.7299   0.5723   1.7708   0.5876 0.9590625 0.8202546 
1 1 1    4   12   15 o   2.2770   0.3848   5.4247   1.7187   7.0219   2.6988   4.3349   2.2293   2.5496   0.5457   2.0044   0.5427 0.5451670 0.7696758 
1 1 1    4   12   16 o   2.5653   0.4512   7.1049   2.3047   7.4915   3.1399   6.6533   3.3936   2.6437   0.6067   2.4870   0.6681 0.1566577 0.9024488 
1 1 1    4   12   17 o   2.6623   0.4787   7.7929   2.5322   8.4373   3.2419   6.7845   4.0552   2.8086   0.5956   2.5160   0.7497 0.2926521 0.9574832 
1 1 1    4   12   18 o   4.4308   0.2678   19.780   2.3588   17.158   3.1730   23.020   3.5267   4.1042   0.3866   4.7573   0.3707 -0.6531005 0.5355532 
1 1 1    4   12   19 o   5.0278   0.3152   25.536   3.1172   23.902   4.0092   28.033   4.9567   4.8359   0.4145   5.2196   0.4748 -0.3837032 0.6303036 
1 1 1    4   12   20 o   1.9655   0.4818   3.6082   2.3196   4.9120   3.5206   2.6081   3.0834   2.1727   0.7068   1.7583   0.6549 0.4144349 0.9636202 
1 1 1    4   12   21 o   2.7674   0.5140   7.6477   3.1873   2.7000   4.2292   14.152   4.8491   1.9292   0.7549   3.6056   0.6977 -1.676343 1.027933 
1 1 1    4   12   22 o   2.5031   0.4994   7.0090   2.7350   9.4932   3.7885   4.3052   3.9524   2.9227   0.6633   2.0834   0.7469 0.8392816 0.9988958 
1 1 1    4   12   23 o   3.2821   0.5626   13.060   3.6920   10.163   5.0206   16.471   5.4480   2.8541   0.8299   3.7102   0.7597 -0.8561945 1.125109 
1 1 1    4   12   24 o   2.0173   0.7914   4.0925   4.6577   0.0000   0.0000   4.0925   4.6577  ?   ?    2.0173   0.7914      ?      ? 
1 1 1    4   12   25 o   2.5905   0.6060   8.4366   3.7743   5.4138   5.0774   12.170   5.6427   2.1650   0.8327   3.0160   0.8806 -0.8509338 1.211927 
1 1 1    4   13    0 o   5.7857   0.4467   34.200   5.0983   34.200   5.0983   0.0000   0.0000   5.7857   0.4467   5.7857   0.4467 -0.000000 0.000000 
1 1 1    4   13    1 o   16.573   0.4383  277.000   14.529   0.0000   0.0000  277.000   14.529  ?   ?    16.573   0.4383      ?      ? 
1 1 1    4   13    2 f   3.0726   0.3432   9.5015   2.1088   0.0000   0.0000   9.5015   2.1088  ?   ?    3.0726   0.3432      ?      ? 
1 1 1    4   13    3 o   12.163   0.3076  149.314   7.4414  161.700   11.257  139.700   9.9174   12.602   0.4466   11.724   0.4230 0.8777285 0.6151272 
1 1 1    4   13    4 o   8.7030   0.3045   79.963   5.2996   78.000   7.4264   82.000   7.5651   8.5926   0.4321   8.8134   0.4292 -0.2207785 0.6090513 
1 1 1    4   13    5 o   14.052   0.2992  183.016   8.4021  178.800   11.582  187.700   12.207   13.867   0.4176   14.237   0.4287 -0.3698568 0.5984955 
1 1 1    4   13    6 o   16.821   0.3171  272.386   10.600  282.700   16.046  264.400   14.119   17.129   0.4684   16.513   0.4275 0.6156921 0.6341827 
1 1 1    4   13    7 o   13.330   0.3327  162.221   8.8572  157.300   12.152  167.800   12.937   13.097   0.4639   13.563   0.4769 -0.4651709 0.6653387 
1 1 1    4   13    8 o   17.382   0.3479  309.299   11.190  318.300   20.150  305.286   13.456   17.463   0.5769   17.301   0.3889 0.1616669 0.6957451 
1 1 1    4   13    9 o   3.9682   0.4594   19.467   3.0190  10.0000   5.2659   24.102   3.6848   3.0482   0.8378   4.8883   0.3769 -1.840089 0.9187058 
1 1 1    4   13   10 o   17.986   0.2976  329.358   10.309  314.400   16.842  338.319   13.036   17.635   0.4775   18.338   0.3555 -0.7030087 0.5952934 
1 1 1    4   13   11 o   5.4461   0.3668   32.159   3.5033   25.500   6.4169   34.987   4.1815   4.9964   0.6421   5.8957   0.3546 -0.8992729 0.7335566 
1 1 1    4   13   12 o   5.9241   0.3115   33.544   3.1441   40.000   6.6893   31.714   3.5621   6.2426   0.5358   5.6055   0.3177 0.6371298 0.6229079 
1 1 1    4   13   13 o   6.2772   0.2443   40.739   2.9744   38.445   4.7510   42.217   3.8144   6.1115   0.3887   6.4429   0.2960 -0.3314214 0.4885738 
1 1 1    4   13   14 o   3.9308   0.3196   15.930   2.4333   16.190   3.9771   15.775   3.0762   3.9403   0.5047   3.9214   0.3922 0.1885343E-01 0.6391761 
1 1 1    4   13   15 o   2.5609   0.4628   7.5221   2.3950   4.3804   4.4121   8.8347   2.8518   2.1817   0.7883   2.9400   0.4850 -0.7582526 0.9255119 
1 1 1    4   13   16 o   7.3142   0.2478   55.284   3.3608   57.495   4.1003   50.758   5.8667   7.5579   0.2713   7.0706   0.4149 0.4873180 0.4956769 
1 1 1    4   13   17 o   5.3812   0.2431   29.143   2.6070   32.302   3.8843   26.553   3.5167   5.6446   0.3441   5.1178   0.3436 0.5267911 0.4862361 
1 1 1    4   13   18 f   2.6334   0.4567   6.2924   2.5408   13.418   4.2949   2.4555   3.1515   3.5262   0.6322   1.7405   0.6592 1.785762 0.9133574 
1 1 1    4   13   19 o   3.3186   0.4374   11.927   2.7633   10.706   4.3386   12.761   3.5843   3.1205   0.7110   3.5166   0.5096 -0.3961890 0.8747982 
1 1 1    4   13   20 o   2.4936   0.5989   5.7253   3.1656   4.8536   3.6317   8.4825   6.4592   2.1720   0.7185   2.8153   0.9585 -0.6433096 1.197840 
1 1 1    4   13   21 o   2.4834   0.5363   6.9196   2.9604   4.8867   4.7973   8.1699   3.7622   2.2499   0.8206   2.7169   0.6908 -0.4669998 1.072634 
1 1 1    4   13   22 o   2.3515   0.4942   6.2925   2.5214   5.2038   3.5830   7.3604   3.5487   2.1675   0.7135   2.5356   0.6840 -0.3680506 0.9883985 
1 1 1    4   13   23 o   2.0615   0.6413   2.5010   5.1123   0.2000   8.3910   3.8594   6.4470   2.0185   0.9240   2.1045   0.8897 -0.8600426E-01 1.282696 
1 1 1    4   13   24 o   1.8385   0.5312   2.5408   3.1435   3.9336   4.4159   1.1100   4.4758   1.9845   0.7728   1.6925   0.7291 0.2919865 1.062477 
1 1 1    4   13   25 o   2.2603   0.6811   5.7831   5.0065   5.7105   5.7846   6.0000   9.9945   2.1813   0.8735   2.3393   1.0452 -0.1580291 1.362152 
1 1 1    4   14    0 o   0.0000   0.4811   18.900   4.0374   18.900   4.0374   0.0000   0.0000   0.0000   0.4811   0.0000   0.4811 -0.000000 0.000000 
1 1 1    4   14    1 o   5.7255   0.4367   31.300   5.0002   31.300   5.0002   0.0000   0.0000   5.7255   0.4367  ?   ?       ?      ? 
1 1 1    4   14    2 o   15.685   0.3010  237.531   9.4332  244.100   13.694  231.600   13.013   15.898   0.4307   15.473   0.4205 0.4251938 0.6019386 
1 1 1    4   14    3 o   3.0697   0.4304   8.8152   2.5807   13.100   3.9415   5.6000   3.4143   3.7074   0.5316   2.4320   0.6770 1.275363 0.8607732 
1 1 1    4   14    4 o   18.287   0.3235  320.053   11.814  312.000   16.200  329.200   17.265   18.028   0.4493   18.547   0.4654 -0.5185642 0.6469141 
1 1 1    4   14    5 o   7.9976   0.2922   50.546   4.6660   45.800   6.4976   55.600   6.7048   7.6651   0.4238   8.3302   0.4024 -0.6651587 0.5844659 
1 1 1    4   14    6 o   6.7015   0.3443   46.516   4.6056   44.400   6.6207   48.500   6.4108   6.5449   0.5058   6.8580   0.4674 -0.3131909 0.6886850 
1 1 1    4   14    7 o   6.3576   0.3601   41.123   4.5661   41.500   6.7232   40.800   6.2208   6.3806   0.5268   6.3345   0.4910 0.4614305E-01 0.7201917 
1 1 1    4   14    8 o   5.1632   0.3353   27.298   3.2406   26.000   5.6136   27.947   3.9686   5.0591   0.5548   5.2673   0.3767 -0.2082472 0.6706153 
1 1 1    4   14    9 o   6.2484   0.2934   38.958   3.4664   40.600   6.0272   38.146   4.2373   6.3379   0.4755   6.1590   0.3440 0.1789155 0.5868744 
1 1 1    4   14   10 o   3.2156   0.5044   12.368   2.8610   7.4000   5.7758   13.983   3.2934   2.7133   0.9064   3.7180   0.4429 -1.004650 1.008840 
1 1 1    4   14   11 o   3.4976   0.8343   13.600   5.7546   0.0000   0.0000   13.600   5.7546  ?   ?    3.4976   0.8343      ?      ? 
1 1 1    4   14   12 o   8.0845   0.2219   65.936   3.5018   63.462   4.4530   69.946   5.6689   7.9032   0.2817   8.2658   0.3429 -0.3625689 0.4437943 
1 1 1    4   14   13 o   7.5002   0.2328   56.841   3.4461   54.695   4.4867   59.930   5.3814   7.3381   0.3057   7.6623   0.3512 -0.3242350 0.4655855 
1 1 1    4   14   14 o   9.7127   0.1939   95.891   3.6952  100.071   4.8451   90.078   5.7131   9.9755   0.2429   9.4498   0.3023 0.5257177 0.3877538 
1 1 1    4   14   15 o   2.8165   0.5338   6.2583   2.8536   3.6455   3.2610   14.800   5.8960   1.9580   0.6804   3.6750   0.8227 -1.716997 1.067612 
1 1 1    4   14   16 o   4.2033   0.3269   18.262   2.6899   22.774   3.8412   13.920   3.7679   4.7289   0.4061   3.6776   0.5123 1.051354 0.6537446 
1 1 1    4   14   17 o   3.0012   0.4393   9.3410   2.6223   5.3876   3.4631   14.654   4.0146   2.2440   0.6977   3.7584   0.5341 -1.514361 0.8786620 
1 1 1    4   14   18 o   2.7772   0.6391   8.6045   4.2081   5.1000   6.8692   10.710   5.3241   2.4694   0.9633   3.0850   0.8402 -0.6155882 1.278203 
1 1 1    4   14   19 o   3.2842   0.4138   11.959   2.5547   8.2411   3.8166   14.977   3.4386   2.7431   0.6949   3.8252   0.4495 -1.082108 0.8275797 
1 1 1    4   14   20 o   2.9241   0.4337   9.6839   2.6481   3.2899   3.8144   15.633   3.6793   1.9491   0.7280   3.8992   0.4718 -1.950101 0.8674754 
1 1 1    4   14   21 o   1.8296   0.5422   1.1553   3.4952  -3.2673   5.9164   3.5262   4.3319   1.6540   0.7639   2.0053   0.7696 -0.3513206 1.084372 
1 1 1    4   14   22 o   3.5560   0.4672   13.705   3.1788   20.634   5.1807   9.5211   4.0257   4.2988   0.6026   2.8132   0.7142 1.485620 0.9344552 
1 1 1    4   14   23 o   2.3512   0.5753   5.6276   3.6730   11.333   5.4520   0.8862   4.9701   2.9652   0.8655   1.7372   0.7581 1.228078 1.150600 
1 1 1    4   14   24 o   2.1775   0.6241   5.1716   4.1205   5.1573   5.1129   5.1982   6.9598   2.1326   0.8313   2.2223   0.9311 -0.8976173E-01 1.248220 
1 1 1    4   15    1 o   9.4470   0.4697   95.900   8.8748   95.900   8.8748   0.0000   0.0000   9.4470   0.4697  ?   ?       ?      ? 
1 1 1    4   15    2 f   11.945   0.3449  148.537   8.2049  157.300   12.295  141.500   11.017   12.245   0.5020   11.644   0.4731 0.6006651 0.6898088 
1 1 1    4   15    3 o   6.2554   0.3217   40.195   3.9809   33.000   5.5359   47.900   5.7288   5.6625   0.4888   6.8482   0.4183 -1.185673 0.6433489 
1 1 1    4   15    4 o   6.9550   0.3276   48.729   4.5284   53.900   6.8918   44.800   6.0071   7.2735   0.4738   6.6365   0.4526 0.6370049 0.6551917 
1 1 1    4   15    5 o   6.4126   0.3411   41.391   4.3528   47.600   6.4504   36.200   5.8982   6.8530   0.4706   5.9723   0.4938 0.8807392 0.6821486 
1 1 1    4   15    6 o   9.0057   0.3306   82.051   5.9467   76.600   8.3729   87.600   8.4474   8.7007   0.4812   9.3106   0.4536 -0.6098375 0.6612900 
1 1 1    4   15    7 o   2.5199   0.7905   6.5000   4.4348   6.5000   4.4348   0.0000   0.0000   2.5199   0.7905  ?   ?       ?      ? 
1 1 1    4   15    8 o   6.0590   0.5598   37.300   6.7839   37.300   6.7839   0.0000   0.0000   6.0590   0.5598  ?   ?       ?      ? 
1 1 1    4   15    9 o   2.9144   0.4565   8.1796   2.4689   12.300   4.4459   6.3425   2.9687   3.3919   0.6791   2.4369   0.6104 0.9550600 0.9130774 
1 1 1    4   15   10 o   8.3034   0.3067   71.179   4.6661   69.500   8.4410   71.918   5.5993   8.1896   0.5153   8.4172   0.3326 -0.2275686 0.6133612 
1 1 1    4   15   11 o   6.8795   0.3157   49.147   4.1299   50.000   7.0329   48.697   5.1024   6.8812   0.5110   6.8777   0.3709 0.3495216E-02 0.6314521 
1 1 1    4   15   12 o   3.1370   0.6841   10.878   4.1710   0.0000   0.0000   10.878   4.1710  ?   ?    3.1370   0.6841      ?      ? 
1 1 1    4   15   13 o   7.9091   0.2807   60.520   3.9703   57.134   4.6127   70.200   7.7994   7.5255   0.3065   8.2927   0.4703 -0.7671685 0.5613047 
1 1 1    4   15   14 o   11.440   0.1946  131.566   4.2944  131.072   5.3963  132.419   7.0917   11.421   0.2362   11.460   0.3094 -0.3873825E-01 0.3892951 
1 1 1    4   15   15 o   2.5342   0.4563   7.8234   2.6454   0.8000   4.8576   10.785   3.1542   1.8263   0.7722   3.2420   0.4865 -1.415727 0.9126523 
1 1 1    4   15   16 f   5.0956   0.2929   26.876   2.9069   34.247   4.1518   19.789   4.0713   5.8039   0.3577   4.3873   0.4640 1.416561 0.5858427 
1 1 1    4   15   17 o   2.5403   0.5958   6.9113   3.5634   7.9574   4.7732   5.5943   5.3558   2.6861   0.8163   2.3946   0.8680 0.2915056 1.191518 
1 1 1    4   15   18 o   2.5378   0.5481   6.9823   3.0285   7.0335   4.5176   6.9405   4.0815   2.5501   0.7975   2.5255   0.7520 0.2465987E-01 1.096177 
1 1 1    4   15   19 o   3.7382   0.4549   14.794   3.2645   15.296   5.1390   14.455   4.2269   3.7458   0.7120   3.7305   0.5665 0.1534104E-01 0.9098848 
1 1 1    4   15   20 o   1.9966   0.8938  -1.2000   7.3444   0.0000   0.0000  -1.2000   7.3444  ?   ?    1.9966   0.8938      ?      ? 
1 1 1    4   15   21 o   2.4664   0.9253   7.0401   6.1773   0.0000   0.0000   7.0401   6.1773  ?   ?    2.4664   0.9253      ?      ? 
1 1 1    4   15   22 o   2.5130   0.6431   8.1678   4.1624   7.6472   5.9406   8.6699   5.8338   2.4534   0.9100   2.5726   0.9090 -0.1192150 1.286199 
1 1 1    4   15   23 o   2.2342   0.5658   5.7607   3.1919   7.1609   4.8715   4.7074   4.2251   2.4050   0.8319   2.0633   0.7670 0.3417132 1.131537 
1 1 1    4   15   24 o   2.2344   0.5313   5.5218   3.6419   11.340   4.6890  -3.3246   5.7820   2.9483   0.7823   1.5205   0.7191 1.427801 1.062601 
1 1 1    4   16    1 o   15.943   0.3699  252.349   11.567  285.600   18.660  231.600   14.741   16.762   0.5566   15.123   0.4874 1.638982 0.7398196 
1 1 1    4   16    2 o   16.488   0.5362  275.900   17.684  275.900   17.684   0.0000   0.0000   16.488   0.5362  ?   ?       ?      ? 
1 1 1    4   16    3 o   6.1785   0.3283   38.452   4.0384   43.900   5.8841   33.600   5.5525   6.5933   0.4462   5.7636   0.4817 0.8297477 0.6566104 
1 1 1    4   16    4 o   3.3216   0.7048   11.700   4.5370   11.700   4.5370   0.0000   0.0000   3.3216   0.7048  ?   ?       ?      ? 
1 1 1    4   16    5 o   14.134   0.3220  201.178   9.0779  194.000   12.321  209.700   13.426   13.862   0.4444   14.406   0.4660 -0.5432558 0.6439347 
1 1 1    4   16    6 o   8.0273   0.3417   64.978   5.4723   71.800   8.0076   59.000   7.4958   8.4227   0.4754   7.6320   0.4911 0.7906580 0.6834639 
1 1 1    4   16    7 f   9.8351   0.3192   98.217   6.2771   97.200   8.9539   99.200   8.8023   9.7830   0.4576   9.8873   0.4451 -0.1042252 0.6384075 
1 1 1    4   16    8 o   10.433   0.2781  111.857   5.3969  107.900   9.4824  113.754   6.5637   10.260   0.4621   10.606   0.3094 -0.3464928 0.5561576 
1 1 1    4   16    9 o   14.731   0.2872  223.194   8.4375  230.700   12.494  216.900   11.440   14.945   0.4180   14.517   0.3940 0.4281473 0.5744361 
1 1 1    4   16   10 o   10.455   0.2526  111.802   5.0166  113.300   8.5655  111.020   6.1892   10.466   0.4092   10.443   0.2963 0.2312469E-01 0.5052287 
1 1 1    4   16   11 o   15.197   0.1911  232.459   5.5775  234.800   9.3100  231.148   6.9660   15.238   0.3055   15.155   0.2298 0.8237553E-01 0.3822836 
1 1 1    4   16   12 o   3.6650   0.5034   19.946   3.3596   3.0000   6.6545   25.742   3.8920   2.2899   0.9298   5.0401   0.3861 -2.750217 1.006779 
1 1 1    4   16   13 o   8.6518   0.3115   77.902   4.9846   71.300   8.7206   81.106   6.0749   8.3434   0.5226   8.9603   0.3390 -0.6168900 0.6229180 
1 1 1    4   16   14 o   2.2273   0.5593   4.6788   3.1149   5.7863   4.7227   3.8261   4.1441   2.3863   0.8194   2.0683   0.7614 0.3180454 1.118570 
1 1 1    4   16   15 o   5.8098   0.5152   34.677   5.5235   53.900   8.7829   22.100   7.1043   7.1685   0.6126   4.4512   0.8285 2.717245 1.030390 
1 1 1    4   16   16 o   2.2727   0.5089   5.5251   2.6279   4.3095   3.9678   6.4750   3.5076   2.1094   0.7492   2.4359   0.6891 -0.3265431 1.017876 
1 1 1    4   16   17 o   2.4875   0.5830   5.2255   3.0893   10.200   6.1136   3.5197   3.5800   3.0164   0.9252   1.9586   0.7097 1.057795 1.166074 
1 1 1    4   16   18 o   3.2098   0.5742   10.591   3.5109   8.6810   4.2421   14.744   6.2553   2.8055   0.7439   3.6141   0.8748 -0.8086050 1.148356 
1 1 1    4   16   19 o   2.1099   0.5863   3.5014   3.4921   3.5536   4.2987   3.4000   5.9885   2.0256   0.7692   2.1942   0.8851 -0.1685259 1.172692 
1 1 1    4   16   20 f   2.0883   0.6439   1.0207   3.9204  -0.0614   4.3178   6.1000   9.3551   1.6003   0.7023   2.5764   1.0795 -0.9761071 1.287850 
1 1 1    4   16   21 f   2.5443   0.4932   6.6845   3.2832  -0.6254   4.4880   15.101   4.8157   1.5360   0.6922   3.5527   0.7026 -2.016676 0.9863378 
1 1 1    4   16   22 o   2.3293   0.6344   6.2810   4.1826   5.5644   6.2329   6.8681   5.6415   2.2715   0.9077   2.3871   0.8865 -0.1156602 1.268803 
1 1 1    4   16   23 o   2.0854   0.5288   4.1549   3.5300   9.4740   4.5524  -3.8657   5.5902   2.6949   0.7921   1.4759   0.7007 1.218958 1.057556 
1 1 1    4   17    0 f   11.737   0.4361  139.000   10.205  139.000   10.205   0.0000   0.0000   11.737   0.4361   11.737   0.4361 -0.000000 0.000000 
1 1 1    4   17    1 o   7.5647   0.3268   57.329   4.9164   49.900   6.6307   66.400   7.3269   7.0236   0.4720   8.1058   0.4519 -1.082273 0.6535103 
1 1 1    4   17    3 o   12.936   0.3142  169.279   8.1262  164.100   11.364  174.700   11.625   12.733   0.4462   13.139   0.4424 -0.4061594 0.6283613 
1 1 1    4   17    4 o   2.5866   0.7722   7.1000   4.2992   0.0000   0.0000   7.1000   4.2992  ?   ?    2.5866   0.7722      ?      ? 
1 1 1    4   17    5 o   7.9688   0.3230   64.729   5.1440   61.100   7.2054   68.500   7.3460   7.7381   0.4656   8.1994   0.4480 -0.4612927 0.6460916 
1 1 1    4   17    6 o   4.2528   0.4786   19.462   3.9400   22.700   5.6517   16.400   5.4957   4.6492   0.6078   3.8563   0.7395 0.7928882 0.9572052 
1 1 1    4   17    7 o   11.461   0.2994  135.883   6.8583  136.300   9.9062  135.500   9.5044   11.471   0.4318   11.452   0.4150 0.1851940E-01 0.5988765 
1 1 1    4   17    8 o   12.270   0.2191  152.080   5.1202  158.800   8.7634  148.596   6.3091   12.438   0.3523   12.102   0.2607 0.3352795 0.4382350 
1 1 1    4   17    9 o   4.5115   0.4453   20.938   4.0176   0.0000   0.0000   20.938   4.0176  ?   ?    4.5115   0.4453      ?      ? 
1 1 1    4   17   10 o   11.030   0.2571  122.820   5.2976  124.500   9.3617  122.028   6.4252   11.060   0.4232   11.000   0.2921 0.5981445E-01 0.5142164 
1 1 1    4   17   11 o   2.1151   0.5519   2.6846   3.2065   7.1000   5.1560  -0.1000   4.0946   2.6120   0.8557   1.6182   0.6972 0.9937946 1.103768 
1 1 1    4   17   12 o   9.3867   0.2983   87.889   5.0924   93.700   9.5498   85.580   6.0196   9.5686   0.4990   9.2048   0.3270 0.3637543 0.5966032 
1 1 1    4   17   13 o   3.0232   0.6924   9.9968   4.0968   0.0000   0.0000   9.9968   4.0968  ?   ?    3.0232   0.6924      ?      ? 
1 1 1    4   17   14 o   7.5586   0.2807   58.371   4.2366   61.999   5.9882   54.734   5.9946   7.7990   0.3839   7.3182   0.4096 0.4807568 0.5613680 
1 1 1    4   17   15 o   5.4212   0.3455   31.153   3.6208   35.194   4.7755   25.688   5.5533   5.8713   0.4067   4.9710   0.5586 0.9002614 0.6909280 
1 1 1    4   17   16 o   4.4709   0.3278   20.512   2.9238   20.663   4.0024   20.340   4.2816   4.4929   0.4454   4.4490   0.4812 0.4390383E-01 0.6556880 
1 1 1    4   17   17 o   2.0690   0.8846   0.9000   6.4972   0.0000   0.0000   0.9000   6.4972  ?   ?    2.0690   0.8846      ?      ? 
1 1 1    4   17   18 o   2.5814   0.5976   7.3360   3.5234   6.4677   5.7674   7.8531   4.4505   2.5099   0.9019   2.6529   0.7842 -0.1430728 1.195167 
1 1 1    4   17   19 o   2.9778   0.6602   11.145   4.4996   13.090   5.6618   7.8106   7.4134   3.3055   0.8513   2.6501   1.0093 0.6554232 1.320320 
1 1 1    4   17   20 o   2.0046   0.5911   3.2670   4.0925   5.7833   4.4836  -9.3000   10.020   2.2101   0.7951   1.7991   0.8750 0.4110118 1.182300 
1 1 1    4   17   21 f   2.4309   0.6510   5.6116   5.0588  -2.5000   7.3778   12.809   6.9498   1.8100   0.8418   3.0519   0.9931 -1.241879 1.301930 
1 1 1    4   17   22 o   2.8826   0.7533   12.801   5.7297   13.606   6.6572   10.500   11.254   3.0909   0.9684   2.6744   1.1541 0.4164121 1.506549 
1 1 1    4   18    0 o   11.773   0.4063  140.600   9.5404  140.600   9.5404   0.0000   0.0000   11.773   0.4063   11.773   0.4063 -0.000000 0.000000 
1 1 1    4   18    1 o   15.630   0.2713  248.358   8.4672  233.900   11.591  264.900   12.398   15.144   0.3827   16.115   0.3847 -0.9707193 0.5426229 
1 1 1    4   18    2 f   8.2973   0.4641   71.100   7.7018   71.100   7.7018   0.0000   0.0000   8.2973   0.4641  ?   ?       ?      ? 
1 1 1    4   18    4 o   5.0360   0.3988   26.933   4.0125   28.300   5.8273   25.700   5.5332   5.1568   0.5650   4.9153   0.5629 0.2414565 0.7975234 
1 1 1    4   18    5 o   15.640   0.2791  252.760   8.7269  247.200   12.193  258.600   12.496   15.464   0.3942   15.816   0.3951 -0.3514681 0.5581109 
1 1 1    4   18    6 o   13.306   0.2380  180.981   6.3183  179.700   9.2523  182.100   8.6491   13.251   0.3491   13.361   0.3237 -0.1096687 0.4760765 
1 1 1    4   18    7 o   2.2360   0.5495   5.0159   3.0180   5.9000   4.3565   4.2000   4.1849   2.3630   0.7871   2.1091   0.7668 0.2538993 1.098914 
1 1 1    4   18    8 o   13.766   0.2047  188.140   5.2452  199.200   9.4351  183.193   6.3101   14.034   0.3361   13.498   0.2337 0.5364342 0.4094279 
1 1 1    4   18    9 o   6.9319   0.3457   51.429   4.1794   44.000   7.8917   54.325   4.9270   6.5294   0.6043   7.3343   0.3359 -0.8048635 0.6913924 
1 1 1    4   18   10 o   3.4783   0.5783   13.794   3.7817   10.700   7.0292   15.054   4.4863   3.1341   0.9968   3.8224   0.5868 -0.6882479 1.156686 
1 1 1    4   18   11 f   8.2760   0.3341   69.294   5.5304   0.0000   0.0000   69.294   5.5304  ?   ?    8.2760   0.3341      ?      ? 
1 1 1    4   18   12 o   4.2319   0.5890   20.192   4.7903   17.300   7.3767   22.300   6.2992   3.8741   0.9575   4.5897   0.6862 -0.7155581 1.178043 
1 1 1    4   18   13 o   7.0185   0.3666   52.288   4.9471   45.400   7.8440   56.838   6.3748   6.5867   0.5954   7.4503   0.4278 -0.8635826 0.7331980 
1 1 1    4   18   14 f   4.0502   0.7249   18.949   5.8741   16.200   7.8731   22.400   8.8221   3.7202   1.0253   4.3803   1.0252 -0.6601245 1.449869 
1 1 1    4   18   15 o   2.7372   0.7343   8.2464   4.1034   8.2464   4.1034   0.0000   0.0000   2.7372   0.7343  ?   ?       ?      ? 
1 1 1    4   18   16 o   3.6502   0.3998   13.793   2.9123   14.316   4.2948   13.348   3.9624   3.7109   0.5787   3.5895   0.5519 0.1214404 0.7996886 
1 1 1    4   18   17 o   3.9007   0.4405   16.610   3.2177   14.826   5.1267   17.769   4.1331   3.6602   0.7260   4.1411   0.4990 -0.4808357 0.8809392 
1 1 1    4   18   18 o   2.7756   0.6197   9.3377   3.9958   11.445   5.1442   6.1327   6.3447   3.1123   0.8163   2.4390   0.9325 0.6733015 1.239350 
1 1 1    4   18   19 o   2.8538   1.1491   12.000   10.072   0.0000   0.0000   12.000   10.072  ?   ?    2.8538   1.1491      ?      ? 
1 1 1    4   18   20 o   2.0055   0.6579  -2.0883   6.4142  -6.2000   9.2627   1.7000   8.8909   1.8451   0.8831   2.1659   0.9753 -0.3208216 1.315756 
1 1 1    4   18   21 o   2.6226   0.6714   9.3389   4.4163   7.3000   8.9068   10.004   5.0854   2.4724   1.0455   2.7728   0.8426 -0.3003874 1.342769 
1 1 1    4   18   22 o   2.6400   0.6229   9.9782   4.0380   11.975   5.2189   7.0000   6.3739   2.9715   0.8405   2.3085   0.9194 0.6629562 1.245709 
1 1 1    4   19    0 o   5.4648   0.5379   31.500   5.7481   31.500   5.7481   0.0000   0.0000   5.4648   0.5379   5.4648   0.5379 -0.000000 0.000000 
1 1 1    4   19    1 o   12.512   0.2412  160.151   6.0168  156.100   8.8048  163.700   8.2413   12.351   0.3564   12.672   0.3252 -0.3212805 0.4824696 
1 1 1    4   19    2 f   8.0426   0.4496   66.900   7.2314   66.900   7.2314   0.0000   0.0000   8.0426   0.4496  ?   ?       ?      ? 
1 1 1    4   19    3 o   6.5304   0.5314   44.400   6.9399   44.400   6.9399   0.0000   0.0000   6.5304   0.5314  ?   ?       ?      ? 
1 1 1    4   19    4 o   15.230   0.2046  234.135   6.1616  235.400   9.4540  233.200   8.1240   15.254   0.3099   15.205   0.2671 0.4894447E-01 0.4091400 
1 1 1    4   19    5 o   3.1388   0.8035   10.900   5.0652   0.0000   0.0000   10.900   5.0652  ?   ?    3.1388   0.8035      ?      ? 
1 1 1    4   19    6 o   7.0864   0.3604   51.168   5.0956   55.600   7.5166   47.400   6.9314   7.3689   0.5100   6.8040   0.5094 0.5648460 0.7208143 
1 1 1    4   19    7 o   14.760   0.2341  220.052   6.9040  216.500   9.9116  223.400   9.6223   14.641   0.3385   14.879   0.3233 -0.2378769 0.4681003 
1 1 1    4   19    8 o   7.1335   0.3275   55.358   4.1897   43.200   7.3545   61.200   5.0978   6.4808   0.5674   7.7861   0.3274 -1.305302 0.6550677 
1 1 1    4   19    9 o   1.5055   0.6932  -3.2000   4.8184   0.0000   0.0000  -3.2000   4.8184  ?   ?    1.5055   0.6932      ?      ? 
1 1 1    4   19   10 o   7.7257   0.3360   64.523   4.7479   52.400   8.1488   70.754   5.8420   7.1006   0.5738   8.3508   0.3498 -1.250210 0.6720219 
1 1 1    4   19   11 o   13.740   0.2299  190.094   5.8390  194.800   10.551  188.017   7.0104   13.826   0.3816   13.653   0.2567 0.1729202 0.4598933 
1 1 1    4   19   12 o   6.3164   0.4424   41.919   5.4823   41.800   8.6060   42.000   7.1121   6.2786   0.6853   6.3541   0.5596 -0.7554913E-01 0.8848162 
1 1 1    4   19   13 f   3.2520   0.6173   11.264   5.1347  -0.8000   7.5395   21.700   7.0123   2.0817   0.9202   4.4223   0.8231 -2.340638 1.234626 
1 1 1    4   19   14 f   3.6800   0.6288   16.476   4.3422   11.000   8.6167   18.340   5.0272   3.1643   1.1057   4.1957   0.5991 -1.031404 1.257574 
1 1 1    4   19   15 o   2.4780   0.7303   3.3000   6.0047   3.3000   8.3153   3.3000   8.6804   2.4602   1.0232   2.4959   1.0423 -0.3572392E-01 1.460608 
1 1 1    4   19   16 o   3.1301   0.5806   11.951   3.6897   13.708   4.3064   7.1000   7.1556   3.6060   0.5971   2.6542   0.9959 0.9517593 1.161206 
1 1 1    4   19   17 f   4.3421   0.4260   19.822   3.5769   22.438   5.9964   18.377   4.4566   4.5254   0.6625   4.1587   0.5358 0.3667536 0.8520788 
1 1 1    4   19   18 o   2.0862   0.5923   4.1127   3.6893   5.8148   5.9500   3.0496   4.7024   2.2698   0.8932   1.9026   0.7781 0.3671403 1.184623 
1 1 1    4   19   19 o   3.2962   0.7412   14.440   5.0444   18.600   9.8706   12.969   5.8686   3.4416   1.1845   3.1508   0.8913 0.2908337 1.482413 
1 1 1    4   19   20 o   2.0760   0.6510   0.7215   5.2517   7.3000   8.6848  -3.0707   6.5939   2.4781   1.0393   1.6739   0.7842 0.8042042 1.301989 
1 1 1    4   19   21 o   2.3875   0.6710   7.7995   4.8193   8.6491   6.3280   6.6261   7.4365   2.4771   0.9351   2.2980   0.9626 0.1791110 1.342033 
1 1 1    4   20    0 o   9.0511   0.4211   83.100   7.5858   83.100   7.5858   0.0000   0.0000   9.0511   0.4211   9.0511   0.4211 -0.000000 0.000000 
1 1 1    4   20    1 o   8.3844   0.2920   71.323   4.8859   65.300   6.8128   77.700   7.0107   8.0164   0.4249   8.7523   0.4005 -0.7358274 0.5839284 
1 1 1    4   20    2 o   19.002   0.1029  361.400   3.9120  361.400   3.9120   0.0000   0.0000   19.002   0.1029  ?   ?       ?      ? 
1 1 1    4   20    3 o   10.263   0.3859  106.700   7.9204  106.700   7.9204   0.0000   0.0000   10.263   0.3859  ?   ?       ?      ? 
1 1 1    4   20    4 o   12.930   0.3249  168.700   8.4023  168.700   8.4023   0.0000   0.0000   12.930   0.3249  ?   ?       ?      ? 
1 1 1    4   20    5 o   16.344   0.2592  268.700   8.4718  268.700   8.4718   0.0000   0.0000   16.344   0.2592  ?   ?       ?      ? 
1 1 1    4   20    6 o   21.730   0.0900  473.513   3.8781  468.500   5.8680  477.400   5.1674   21.626   0.1357   21.835   0.1183 -0.2090740 0.1800246 
1 1 1    4   20    7 o   5.3528   0.4552   30.200   4.8249   27.100   7.0713   32.900   6.6000   5.0737   0.6968   5.6319   0.5859 -0.5581083 0.9104593 
1 1 1    4   20    8 o   10.474   0.3020  112.199   6.3204  110.700   9.0948  113.600   8.7898   10.401   0.4372   10.547   0.4167 -0.1463795 0.6039739 
1 1 1    4   20    9 o   9.0024   0.3052   78.978   5.1014   94.000   9.4327   72.768   6.0649   9.5448   0.4941   8.4599   0.3584 1.084856 0.6104479 
1 1 1    4   20   10 o   10.864   0.2608  122.815   5.3125  111.900   9.0488  128.556   6.5626   10.452   0.4329   11.277   0.2910 -0.8243217 0.5215719 
1 1 1    4   20   11 o   5.5033   0.4850   36.279   4.2790   24.300   7.9175   41.222   5.0857   4.6495   0.8837   6.3572   0.4000 -1.707688 0.9700479 
1 1 1    4   20   12 o   3.0643   0.5430   11.612   4.3765  -4.8000   8.0734   18.442   5.2081   1.9296   0.8916   4.1991   0.6201 -2.269563 1.086055 
1 1 1    4   20   13 f   6.1603   0.3781   37.987   4.4314   43.200   7.7314   35.436   5.4079   6.4394   0.6003   5.8812   0.4598 0.5582514 0.7561546 
1 1 1    4   20   14 o   2.7786   0.7183   7.4025   4.8280   9.6000   8.9908   6.5120   5.7232   3.0262   1.1201   2.5311   0.8997 0.4951439 1.436661 
1 1 1    4   20   15 o   3.3393   0.7765   12.839   6.2045   19.000   9.3014   7.9000   8.3282   3.8982   1.1284   2.7805   1.0671 1.117749 1.553075 
1 1 1    4   20   16 o   2.9240   0.7336   8.4201   5.8726   1.2000   7.6173   19.000   9.2208   2.1145   0.9303   3.7336   1.1345 -1.619059 1.467171 
1 1 1    4   20   17 o   2.7011   0.7490   9.9513   5.9077   12.100   8.6839   8.1000   8.0604   2.8713   1.0926   2.5309   1.0248 0.3404205 1.498024 
1 1 1    4   20   18 f   2.3191   0.5968   6.3513   3.6592   4.5509   5.2954   7.9967   5.0623   2.1145   0.8393   2.5237   0.8486 -0.4092419 1.193521 
1 1 1    4   20   19 o   1.9912   0.5746   3.6379   3.6170   3.8501   5.1029   3.4237   5.1276   2.0117   0.8151   1.9708   0.8100 0.4092240E-01 1.149152 
1 1 1    4   20   20 o   3.2857   0.6431   16.542   4.4452   12.000   8.8413   18.078   5.1424   2.7223   1.0833   3.8491   0.6935 -1.126887 1.286229 
1 1 1    4   21    0 o   12.903   0.3396  167.800   8.7494  167.800   8.7494   0.0000   0.0000   12.903   0.3396   12.903   0.3396 -0.000000 0.000000 
1 1 1    4   21    1 o   4.2096   0.6110   18.400   5.1438   18.400   5.1438   0.0000   0.0000   4.2096   0.6110  ?   ?       ?      ? 
1 1 1    4   21    2 o   6.3352   0.5486   41.400   6.9512   41.400   6.9512   0.0000   0.0000   6.3352   0.5486  ?   ?       ?      ? 
1 1 1    4   21    3 o   9.6999   0.4305   96.000   8.3520   96.000   8.3520   0.0000   0.0000   9.6999   0.4305  ?   ?       ?      ? 
1 1 1    4   21    4 o   6.2601   0.5782   40.700   7.2391   40.700   7.2391   0.0000   0.0000   6.2601   0.5782  ?   ?       ?      ? 
1 1 1    4   21    5 o   13.389   0.3770  182.400   10.094  182.400   10.094   0.0000   0.0000   13.389   0.3770  ?   ?       ?      ? 
1 1 1    4   21    7 o   8.9036   0.3358   81.287   5.9432   84.600   8.9756   78.700   7.9310   9.0530   0.4957   8.7542   0.4530 0.2987795 0.6715193 
1 1 1    4   21    8 o   9.3174   0.3395   89.389   6.3170   83.000   8.8583   96.000   9.0109   8.9710   0.4937   9.6639   0.4662 -0.6929140 0.6790532 
1 1 1    4   21   10 o   3.5538   0.5838   14.196   4.2854   8.8000   6.1451   19.305   5.9794   2.8378   0.9344   4.2698   0.7002 -1.432018 1.167621 
1 1 1    4   21   11 o   6.1927   0.4159   38.311   4.4374   43.100   9.1411   36.835   5.0755   6.3779   0.7166   6.0074   0.4224 0.3705707 0.8318634 
1 1 1    4   21   12 o   6.9369   0.4423   55.336   5.1604   40.200   9.6910   61.327   6.0967   6.1142   0.7925   7.7596   0.3928 -1.645457 0.8845254 
1 1 1    4   21   13 o   4.1405   0.5356   19.299   4.1157   17.000   6.7804   20.640   5.1789   3.8437   0.8982   4.4374   0.5836 -0.5937023 1.071114 
1 1 1    4   21   14 o   3.1411   0.7521   10.862   5.5347   17.300   9.2741   7.3000   6.8978   3.6642   1.1422   2.6180   0.9787 1.046130 1.504135 
1 1 1    4   21   15 o   3.0170   0.6666   11.476   4.3799   12.800   7.0585   10.648   5.5851   3.1169   0.9996   2.9170   0.8822 0.1998477 1.333262 
1 1 1    4   21   16 o   3.1354   0.8196   15.755   6.8426   14.500   10.151   16.800   9.2639   3.0111   1.1720   3.2596   1.1461 -0.2485180 1.639192 
1 1 1    4   21   17 f   3.1133   1.1335   14.500   9.1487   0.0000   0.0000   14.500   9.1487  ?   ?    3.1133   1.1335      ?      ? 
1 1 1    4   21   18 o   2.0679   0.5885   4.1031   3.9656  -0.3282   6.6237   6.5788   4.9509   1.8239   0.8295   2.3119   0.8350 -0.4879956 1.177037 
1 1 1    4   21   19 o   2.3426   0.5703   6.0863   4.1199  -2.9537   6.2575   13.003   5.4737   1.5978   0.7534   3.0874   0.8564 -1.489634 1.140628 
1 1 1    4   22    0 o   9.3348   0.4250   88.700   7.8963   88.700   7.8963   0.0000   0.0000   9.3348   0.4250   9.3348   0.4250 -0.000000 0.000000 
1 1 1    4   22    1 o   6.3456   0.3950   42.006   4.9027   31.500   6.7551   53.700   7.1266   5.4776   0.6166   7.2135   0.4940 -1.735931 0.7900767 
1 1 1    4   22    2 o   16.516   0.2325  274.700   7.6795  274.700   7.6795   0.0000   0.0000   16.516   0.2325  ?   ?       ?      ? 
1 1 1    4   22    3 o   9.8186   0.4444   98.900   8.7276   98.900   8.7276   0.0000   0.0000   9.8186   0.4444  ?   ?       ?      ? 
1 1 1    4   22    4 o   18.222   0.1956  333.700   7.1296  333.700   7.1296   0.0000   0.0000   18.222   0.1956  ?   ?       ?      ? 
1 1 1    4   22    6 o   10.138   0.3123  105.103   6.3265  100.500   8.7273  110.200   9.1841   9.9053   0.4405   10.371   0.4428 -0.4657516 0.6246025 
1 1 1    4   22    7 o   15.964   0.3180  258.000   10.153  258.000   10.153   0.0000   0.0000   15.964   0.3180  ?   ?       ?      ? 
1 1 1    4   22    8 o   6.8780   0.4161   48.767   5.6892   53.700   8.6455   45.000   7.5555   7.1751   0.6025   6.5808   0.5741 0.5943718 0.8321719 
1 1 1    4   22    9 o   13.610   0.2342  183.350   5.6897  197.100   11.027  178.360   6.6422   13.913   0.3963   13.307   0.2496 0.6060123 0.4683152 
1 1 1    4   22   10 o   4.5595   0.5063   19.880   4.3027   28.600   8.0820   16.431   5.0828   5.1620   0.7828   3.9571   0.6422 1.204914 1.012579 
1 1 1    4   22   11 o   5.3109   0.5390   29.635   5.5169   33.400   9.3150   27.600   6.8470   5.5207   0.8436   5.1011   0.6711 0.4195786 1.078034 
1 1 1    4   22   12 o   4.0896   0.6268   18.653   4.2679   20.300   9.2478   18.208   4.8109   4.0276   1.1117   4.1517   0.5794 -0.1240182 1.253580 
1 1 1    4   22   13 o   5.7862   0.4228   33.072   4.5912   45.900   8.4696   27.734   5.4636   6.4688   0.6547   5.1036   0.5353 1.365157 0.8456222 
1 1 1    4   22   14 o   1.7478   0.7921  -0.7000   5.9713   0.0000   0.0000  -0.7000   5.9713  ?   ?    1.7478   0.7921      ?      ? 
1 1 1    4   22   15 o   1.9160   0.7889   3.1033   4.8734   0.0000   0.0000   3.1033   4.8734  ?   ?    1.9160   0.7889      ?      ? 
1 1 1    4   22   16 o   2.6475   0.8702   8.9481   5.3313   0.0000   0.0000   8.9481   5.3313  ?   ?    2.6475   0.8702      ?      ? 
1 1 1    4   22   18 o   2.8101   0.6833   10.706   4.8340   18.100   7.6478   5.7864   6.2383   3.4274   1.0314   2.1928   0.8964 1.234551 1.366536 
1 1 1    4   23    0 o   19.331   0.1072  374.000   4.1456  374.000   4.1456   0.0000   0.0000   19.331   0.1072   19.331   0.1072 -0.000000 0.000000 
1 1 1    4   23    1 o   9.1629   0.3146   85.980   5.7366   86.200   8.5424   85.800   7.7422   9.1629   0.4661   9.1629   0.4225 -0.1621246E-04 0.6291044 
1 1 1    4   23    2 o   18.092   0.2536  329.900   9.1753  329.900   9.1753   0.0000   0.0000   18.092   0.2536  ?   ?       ?      ? 
1 1 1    4   23    3 o   5.4302   0.7133   31.300   7.7464   31.300   7.7464   0.0000   0.0000   5.4302   0.7133  ?   ?       ?      ? 
1 1 1    4   23    4 o   20.060   0.1121  403.000   4.4959  403.000   4.4959   0.0000   0.0000   20.060   0.1121  ?   ?       ?      ? 
1 1 1    4   23    7 o   5.5386   0.6288   32.100   6.9658   32.100   6.9658   0.0000   0.0000   5.5386   0.6288  ?   ?       ?      ? 
1 1 1    4   23    8 f   12.380   0.4245  156.700   10.510  156.700   10.510   0.0000   0.0000   12.380   0.4245  ?   ?       ?      ? 
1 1 1    4   23    9 o   5.5261   0.4180   30.924   4.4904   36.900   7.4877   27.567   5.6114   5.9090   0.6336   5.1433   0.5455 0.7657385 0.8360614 
1 1 1    4   23   10 o   5.9955   0.4420   37.516   5.2188   48.000   7.9855   29.700   6.8950   6.7298   0.5933   5.2612   0.6553 1.468643 0.8839560 
1 1 1    4   23   11 o   6.6814   0.4305   50.028   4.9894   44.000   9.4515   52.356   5.8747   6.2575   0.7552   7.1053   0.4134 -0.8477554 0.8609574 
1 1 1    4   23   12 o   6.1709   0.5133   45.594   5.5244   39.200   10.147   48.287   6.5860   5.6256   0.9019   6.7161   0.4903 -1.090442 1.026532 
1 1 1    4   23   13 o   4.6466   0.7045   29.653   6.6053   19.400   9.0574   41.300   9.6537   3.5382   1.1321   5.7549   0.8387 -2.216670 1.408959 
1 1 1    4   23   14 o   2.1351   0.9284   3.0000   7.3946   0.0000   0.0000   3.0000   7.3946  ?   ?    2.1351   0.9284      ?      ? 
1 1 1    4   23   15 o   2.7125   0.9745   9.9000   6.7319   0.0000   0.0000   9.9000   6.7319  ?   ?    2.7125   0.9745      ?      ? 
1 1 1    4   23   16 f   1.9090   0.8494   1.7000   6.5277   0.0000   0.0000   1.7000   6.5277  ?   ?    1.9090   0.8494      ?      ? 
1 1 1    4   24    0 o   5.4015   0.7225   24.500   6.3653   24.500   6.3653   0.0000   0.0000   5.4015   0.7225   5.4015   0.7225 -0.000000 0.000000 
1 1 1    4   24    1 o   11.109   0.3050  124.792   6.7408  141.800   10.135  111.300   9.0267   11.781   0.4301   10.436   0.4325 1.344817 0.6099637 
1 1 1    4   24    2 o   19.489   0.1244  380.500   4.8470  380.500   4.8470   0.0000   0.0000   19.489   0.1244  ?   ?       ?      ? 
1 1 1    4   24    3 o   13.610   0.3891  188.600   10.591  188.600   10.591   0.0000   0.0000   13.610   0.3891  ?   ?       ?      ? 
1 1 1    4   24    4 o   21.429   0.1253  460.100   5.3717  460.100   5.3717   0.0000   0.0000   21.429   0.1253  ?   ?       ?      ? 
1 1 1    4   24    5 o   16.374   0.3071  271.400   10.055  271.400   10.055   0.0000   0.0000   16.374   0.3071  ?   ?       ?      ? 
1 1 1    4   24    6 o   7.9258   0.5241   65.300   8.3074   65.300   8.3074   0.0000   0.0000   7.9258   0.5241  ?   ?       ?      ? 
1 1 1    4   24    8 f   1.4333   0.6891  -7.1000   5.7818  -7.1000   5.7818   0.0000   0.0000   1.4333   0.6891  ?   ?       ?      ? 
1 1 1    4   24    9 o   5.9671   0.5092   39.956   6.0601   36.300   8.4119   43.900   8.7379   5.6627   0.7427   6.2715   0.6966 -0.6087928 1.018311 
1 1 1    4   24   10 o   4.7820   0.5173   25.185   4.1940   30.200   8.4531   23.547   4.8304   4.8983   0.8959   4.6656   0.5177 0.2327490 1.034676 
1 1 1    4   24   11 o   3.5835   0.6931   17.424   4.6957   18.900   9.5707   16.956   5.3888   3.4371   1.1667   3.7300   0.7484 -0.2928896 1.386106 
1 1 1    4   24   12 o   7.0880   0.4055   57.801   5.2962   48.400   8.9225   62.915   6.5810   6.4711   0.6894   7.7049   0.4271 -1.233822 0.8109691 
1 1 1    4   24   13 o   5.8704   0.4915   35.210   5.2426   52.200   10.368   29.374   6.0768   6.6015   0.7853   5.1393   0.5912 1.462240 0.9829337 
1 1 1    4   24   14 o   4.1634   0.7896   26.425   6.7373   28.000   9.3197   24.700   9.7510   4.3764   1.0730   3.9505   1.1588 0.4258940 1.579267 
1 1 1    4   24   15 o   3.4756   0.6948   18.771   5.1246   15.600   9.2389   20.179   6.1588   3.0047   1.1308   3.9466   0.8075 -0.9418342 1.389529 
1 1 1    4   25    0 o   18.713   0.1827  351.200   6.8346  351.200   6.8346   0.0000   0.0000   18.713   0.1827   18.713   0.1827 -0.000000 0.000000 
1 1 1    4   25    1 o   17.228   0.1585  299.332   5.4603  294.600   7.7911  303.900   7.6548   17.092   0.2279   17.364   0.2204 -0.2723999 0.3170687 
1 1 1    4   25    2 o   13.151   0.3712  177.000   9.7627  177.000   9.7627   0.0000   0.0000   13.151   0.3712  ?   ?       ?      ? 
1 1 1    4   25    5 o   3.0883   0.9031   11.600   5.9308   11.600   5.9308   0.0000   0.0000   3.0883   0.9031  ?   ?       ?      ? 
1 1 1    4   25    6 f   11.016   0.4380  127.200   9.6503  127.200   9.6503   0.0000   0.0000   11.016   0.4380  ?   ?       ?      ? 
1 1 1    4   25    7 o   3.6595   0.9000   17.100   6.5417   17.100   6.5417   0.0000   0.0000   3.6595   0.9000  ?   ?       ?      ? 
1 1 1    4   25    9 o   2.9683   0.9843   12.400   6.8146   0.0000   0.0000   12.400   6.8146  ?   ?    2.9683   0.9843      ?      ? 
1 1 1    4   25   10 o   3.9600   1.0660   22.200   8.6294   22.200   8.6294   0.0000   0.0000   3.9600   1.0660  ?   ?       ?      ? 
1 1 1    4   25   11 o   3.4470   0.6388   12.442   4.4630   27.100   8.3260   6.5324   5.2867   4.5560   0.9447   2.3381   0.8601 2.217921 1.277598 
1 1 1    4   25   12 o   3.9780   0.8996   20.900   6.9893   0.0000   0.0000   20.900   6.9893  ?   ?    3.9780   0.8996      ?      ? 
1 1 1    4   25   13 o   2.7125   0.6698   10.657   4.3429   9.9000   8.5089   10.924   5.0502   2.5736   1.0489   2.8514   0.8332 -0.2777374 1.339605 
1 1 1    4   26    0 o   7.5688   0.5843   61.200   8.7238   61.200   8.7238   0.0000   0.0000   7.5688   0.5843   7.5688   0.5843 -0.000000 0.000000 
1 1 1    4   26    1 o   11.631   0.3031  142.880   7.0316  143.900   10.332  142.000   9.5969   11.648   0.4435   11.615   0.4131 0.3315067E-01 0.6061182 
1 1 1    4   26    3 o   1.9839   0.8214   3.3000   5.3256   3.3000   5.3256   0.0000   0.0000   1.9839   0.8214  ?   ?       ?      ? 
1 1 1    4   26    4 o   4.1866   0.8084   21.800   6.5238   21.800   6.5238   0.0000   0.0000   4.1866   0.8084  ?   ?       ?      ? 
1 1 1    4   26    5 o   3.6829   1.0135   19.200   7.6997   19.200   7.6997   0.0000   0.0000   3.6829   1.0135  ?   ?       ?      ? 
1 1 1    4   26    6 f   12.850   0.4184  175.000   10.753  175.000   10.753   0.0000   0.0000   12.850   0.4184  ?   ?       ?      ? 
1 1 1    4   26    7 o   4.4847   1.0922   28.500   9.7053   28.500   9.7053   0.0000   0.0000   4.4847   1.0922  ?   ?       ?      ? 
1 1 1    4   26    8 o   14.709   0.4301  229.100   12.652  229.100   12.652   0.0000   0.0000   14.709   0.4301  ?   ?       ?      ? 
1 1 1    4   26    9 f   2.5668   0.8286   8.3537   4.8439   0.0000   0.0000   8.3537   4.8439  ?   ?    2.5668   0.8286      ?      ? 
1 1 1    4   26   10 f   4.8185   0.6396   33.080   5.1514   24.600   9.7882   36.328   6.0583   3.9083   1.1648   5.7287   0.5288 -1.820366 1.279166 
1 1 1    4   26   11 o   2.6589   0.7407   10.795   5.7983   8.9000   7.9072   13.000   8.5279   2.4915   1.0128   2.8263   1.0810 -0.3348012 1.481351 
1 1 1    4   27    0 o   7.8175   0.5572   65.000   8.6105   65.000   8.6105   0.0000   0.0000   7.8175   0.5572   7.8175   0.5572 -0.000000 0.000000 
1 1 1    4   27    1 o   4.8794   0.5194   28.716   4.6546   24.900   7.5060   31.100   5.9332   4.4398   0.8764   5.3190   0.5577 -0.8792467 1.038837 
1 1 1    4   27    3 f   7.3416   0.6204   60.500   9.1101   60.500   9.1101   0.0000   0.0000   7.3416   0.6204  ?   ?       ?      ? 
1 1 1    4   27    6 o   2.4795   1.0245   7.6000   8.2579   7.6000   8.2579   0.0000   0.0000   2.4795   1.0245  ?   ?       ?      ? 
1 1 1    4   27    7 o   3.3839   1.0942   18.000   8.4436   18.000   8.4436   0.0000   0.0000   3.3839   1.0942  ?   ?       ?      ? 
1 1 1    4   27    9 o   3.8646   0.7492   22.964   5.9468   24.000   8.8204   22.100   8.0521   3.9019   1.0889   3.8274   1.0295 0.7453012E-01 1.498479 
1 1 1    4   28    0 o   7.4380   0.5293   59.200   7.7817   59.200   7.7817   0.0000   0.0000   7.4380   0.5293   7.4380   0.5293 -0.000000 0.000000 
1 1 1    4   28    1 o   2.4691   0.6973   8.2393   5.1474   9.8000   7.9241   7.1000   6.7704   2.5894   1.0271   2.3488   0.9434 0.2405746 1.394582 
1 1 1    4   28    2 o   4.8386   0.6926   28.000   6.7021   28.000   6.7021   0.0000   0.0000   4.8386   0.6926  ?   ?       ?      ? 
1 1 1    4   28    3 o   1.8538   0.8168   1.8000   5.8928   1.8000   5.8928   0.0000   0.0000   1.8538   0.8168  ?   ?       ?      ? 
1 1 1    4   28    4 o   2.4603   0.9483   8.5000   6.5962   8.5000   6.5962   0.0000   0.0000   2.4603   0.9483  ?   ?       ?      ? 
1 1 1    4   28    5 o   2.0478   0.8810   3.9000   6.5194   3.9000   6.5194   0.0000   0.0000   2.0478   0.8810  ?   ?       ?      ? 
1 1 1    5    0    2 o   10.094   0.5546  103.844   11.041  104.400   15.703  103.300   15.528   10.121   0.7867   10.067   0.7821 -0.000000 0.000000 
1 1 1    5    0    3 o   20.832   1.0208  442.040   42.058  448.500   59.527  435.600   59.432   20.989   1.4334   20.676   1.4538 -0.000000 0.000000 
1 1 1    5    0    4 o   6.2856   0.4131   40.552   5.0894   40.400   7.2360   40.700   7.1596   6.2724   0.5887   6.2988   0.5796 -0.000000 0.000000 
1 1 1    5    0    5 o   25.148   1.2219  645.232   60.792  650.700   86.118  639.800   85.828   25.258   1.7232   25.039   1.7329 -0.000000 0.000000 
1 1 1    5    0    6 o   19.206   0.8142  373.096   29.204  376.100   50.646  371.600   35.745   19.220   1.3322   19.191   0.9364 -0.000000 0.000000 
1 1 1    5    0    7 o   1.9097   0.3179   4.8246   1.0868   6.0143   1.4894   3.4693   1.5896   1.6820   0.3301   2.1373   0.5434 -0.000000 0.000000 
1 1 1    5    0    8 o   17.001   0.5911  291.621   19.989  289.750   28.236  293.500   28.302   16.946   0.8378   17.057   0.8342 -0.000000 0.000000 
1 1 1    5    0    9 o   1.9373   0.4097   2.7107   1.1222   2.4572   1.4419   3.1000   1.7869   1.8261   0.5481   2.0486   0.6090 -0.000000 0.000000 
1 1 1    5    0   10 o   34.650   0.6483  1213.76   42.206  1185.00   72.874  1228.27   51.773   34.309   1.0643   34.991   0.7406 -0.000000 0.000000 
1 1 1    5    0   11 o   4.5344   0.3315   20.900   2.9691   20.900   2.9691   0.0000   0.0000   4.5344   0.3315   4.5344   0.3315 -0.000000 0.000000 
1 1 1    5    0   12 o   3.0024   0.4522   7.3500   1.9610   4.5000   2.7732   10.200   2.7732   2.4745   0.7625   3.5303   0.4861 -0.000000 0.000000 
1 1 1    5    0   13 o   2.2504   0.5998   3.8944   1.8562   0.0000   0.0000   3.8944   1.8562   2.2504   0.5998   2.2504   0.5998 -0.000000 0.000000 
1 1 1    5    0   14 o   13.457   0.2202  179.726   5.9178  185.039   8.4815  174.686   8.2610   13.651   0.3110   13.263   0.3118 -0.000000 0.000000 
1 1 1    5    0   15 o   2.1587   0.8314   2.9000   3.7950   0.0000   0.0000   2.9000   3.7950   2.1587   0.8314   2.1587   0.8314 -0.000000 0.000000 
1 1 1    5    0   16 o   3.4540   0.3628   9.7654   1.9548   8.7802   2.7878   10.718   2.7418   3.3083   0.5606   3.5998   0.4606 -0.000000 0.000000 
1 1 1    5    0   17 o   0.0000   0.3145   15.009   2.2778   14.350   3.3252   15.592   3.1265   0.0000   0.4720   0.0000   0.4158 -0.000000 0.000000 
1 1 1    5    0   18 o   2.7605   0.4815   5.3335   2.2652   1.6500   2.8379   11.800   3.7601   1.7236   0.6946   3.7973   0.6671 -0.000000 0.000000 
1 1 1    5    0   19 o   2.7440   0.9905   5.4000   4.9814   5.4000   4.9814   0.0000   0.0000   2.7440   0.9905   2.7440   0.9905 -0.000000 0.000000 
1 1 1    5    0   20 o   2.8231   1.0178   5.6000   5.2530   5.6000   5.2530   0.0000   0.0000   2.8231   1.0178   2.8231   1.0178 -0.000000 0.000000 
1 1 1    5    0   21 f   2.5237   0.5905   4.7486   2.4649   3.3970   3.5744   5.9741   3.4036   2.2393   0.8282   2.8082   0.8419 -0.000000 0.000000 
1 1 1    5    0   22 o   2.3530   0.8641   3.8314   3.8621   3.8314   3.8621   0.0000   0.0000   2.3530   0.8641   2.3530   0.8641 -0.000000 0.000000 
1 1 1    5    0   23 o   2.2452   0.6754   1.8042   3.9681   0.9000   4.9134   3.5000   6.7289   1.9324   0.8474   2.5580   1.0518 -0.000000 0.000000 
1 1 1    5    0   24 o   3.3074   1.0922   8.3000   5.7165   0.0000   0.0000   8.3000   5.7165   3.3074   1.0922   3.3074   1.0922 -0.000000 0.000000 
1 1 1    5    0   25 o   2.2445   0.9072   3.0000   4.8637   0.0000   0.0000   3.0000   4.8637   2.2445   0.9072   2.2445   0.9072 -0.000000 0.000000 
1 1 1    5    0   26 o   1.3182   0.7089  -4.8000   5.5036   0.0000   0.0000  -4.8000   5.5036   1.3182   0.7089   1.3182   0.7089 -0.000000 0.000000 
1 1 1    5    0   27 o   2.0335   0.5814   2.1927   3.1739  -3.1000   5.0265   5.7022   4.0930   1.3839   0.7149   2.6830   0.9172 -0.000000 0.000000 
1 1 1    5    0   28 o   1.3115   0.7245  -6.2000   6.2087   0.0000   0.0000  -6.2000   6.2087   1.3115   0.7245   1.3115   0.7245 -0.000000 0.000000 
1 1 1    5    1    0 f   4.2697   0.3662   16.946   2.7169   20.300   3.8743   13.700   3.8110   4.4384   0.4468   4.1010   0.5803 -0.000000 0.000000 
1 1 1    5    1    1 f   16.754   0.4708  281.007   15.766  286.676   22.743  275.762   21.875   16.916   0.6722   16.591   0.6592 0.3245335 0.9415275 
1 1 1    5    1    2 o   16.250   0.5623  264.714   18.272  262.726   25.596  266.780   26.092   16.188   0.7906   16.312   0.7998 -0.1239452 1.124573 
1 1 1    5    1    3 o   28.873   0.9630  839.698   55.588  829.176   77.456  850.873   79.825   28.688   1.3500   29.057   1.3736 -0.3690910 1.925914 
1 1 1    5    1    4 f   35.114   1.4393  1253.26   95.087  1251.56  116.275  1256.70  165.219   35.179   1.6526   35.049   2.3570 0.1301041 2.878644 
1 1 1    5    1    5 o   22.116   0.7453  491.322   32.961  486.990   46.163  495.827   47.079   22.017   1.0484   22.215   1.0596 -0.1977482 1.490592 
1 1 1    5    1    6 o   14.292   0.5033  204.699   14.387  205.562   20.395  203.845   20.297   14.322   0.7120   14.262   0.7116 0.5990887E-01 1.006642 
1 1 1    5    1    7 o   10.860   0.3063  117.811   6.5677  119.396   10.156  116.671   8.6106   10.922   0.4649   10.798   0.3987 0.1239758 0.6125001 
1 1 1    5    1    8 o   5.3553   0.2015   28.465   2.1245   27.482   2.7482   29.926   3.3493   5.2414   0.2622   5.4692   0.3062 -0.2277718 0.4030912 
1 1 1    5    1    9 o   16.925   0.2337  286.323   7.8280  288.728   11.989  284.537   10.335   16.986   0.3529   16.864   0.3064 0.1223202 0.4673726 
1 1 1    5    1   10 o   23.888   0.3437  556.848   14.714  604.761   28.455  539.362   17.190   24.563   0.5792   23.213   0.3703 1.350157 0.6874585 
1 1 1    5    1   11 o   10.116   0.1721  102.348   3.4811  106.308   4.9835   98.574   4.8648   10.307   0.2417   9.9252   0.2451 0.3821077 0.3442416 
1 1 1    5    1   12 f   20.612   0.1867  425.444   7.5663  424.972   9.8326  426.129   11.848   20.601   0.2386   20.623   0.2873 -0.2171516E-01 0.3734527 
1 1 1    5    1   13 o   2.9971   0.2432   9.2114   1.4476   10.727   2.1008   7.8408   1.9976   3.2358   0.3246   2.7584   0.3621 0.4774268 0.4863078 
1 1 1    5    1   14 o   2.4538   0.2256   5.9050   1.1070   5.8184   1.5587   5.9931   1.5724   2.4358   0.3200   2.4718   0.3181 -0.3600860E-01 0.4511496 
1 1 1    5    1   15 o   6.4182   0.1793   41.588   2.2726   42.492   3.0039   40.379   3.4753   6.5032   0.2310   6.3332   0.2744 0.1699719 0.3586367 
1 1 1    5    1   16 o   5.4128   0.2265   29.510   2.4242   29.913   3.2089   28.974   3.7001   5.4581   0.2940   5.3675   0.3447 0.9052038E-01 0.4530030 
1 1 1    5    1   17 o   3.9202   0.2379   15.518   1.8618   16.420   2.6167   14.593   2.6495   4.0369   0.3241   3.8034   0.3483 0.2334671 0.4757681 
1 1 1    5    1   18 f   2.8278   0.2924   8.1917   1.6460   7.2924   2.2147   9.3013   2.4602   2.6552   0.4171   3.0004   0.4100 -0.3451877 0.5848279 
1 1 1    5    1   19 o   2.5628   0.3676   7.3281   1.7476   8.2246   2.1639   5.6466   2.9634   2.8423   0.3807   2.2834   0.6289 0.5588772 0.7351227 
1 1 1    5    1   20 o   3.4578   0.3030   11.682   2.0280   13.984   3.4255   10.440   2.5164   3.7056   0.4622   3.2099   0.3920 0.4957204 0.6060308 
1 1 1    5    1   21 o   1.6677   0.4347   2.0211   2.1682  -2.3848   3.8268   4.1042   2.6313   1.3576   0.6224   1.9778   0.6071 -0.6202561 0.8694093 
1 1 1    5    1   22 o   2.0570   0.5172   3.9501   2.6462   3.2415   3.4459   4.9685   4.1311   1.8970   0.6949   2.2170   0.7661 -0.3199848 1.034318 
1 1 1    5    1   23 o   1.8811   0.4666   3.3376   2.1390   3.6962   3.3786   3.0977   2.7633   1.9640   0.6920   1.7983   0.6263 0.1656672 0.9332978 
1 1 1    5    1   24 o   3.4167   0.3710   12.066   2.5301   11.064   3.5381   13.116   3.6194   3.2679   0.5413   3.5655   0.5076 -0.2976091 0.7420749 
1 1 1    5    1   25 o   1.9254   0.4357   3.9311   2.1345   0.4499   3.5025   5.9877   2.6921   1.5228   0.6502   2.3280   0.5803 -0.8051846 0.8714795 
1 1 1    5    1   26 o   2.5979   0.4779   7.7267   2.6602   4.2081   3.5376   12.305   4.0354   1.9512   0.7057   3.2446   0.6446 -1.293456 0.9557667 
1 1 1    5    1   27 o   1.7348   0.7655   0.5000   5.1941   0.0000   0.0000   0.5000   5.1941  ?   ?    1.7348   0.7655      ?      ? 
1 1 1    5    1   28 o   1.4080   0.4432  -0.6296   2.5985   1.6028   3.7131  -2.7723   3.6378   1.5997   0.6757   1.2162   0.5737 0.3834866 0.8864228 
1 1 1    5    2    0 o   35.675   1.7156  1305.33  121.096  1324.10  171.354  1286.60  171.158   35.941   2.4086   35.409   2.4436 -0.000000 0.000000 
1 1 1    5    2    1 o   56.850   1.9045  3327.47  216.513  3358.42  309.357  3297.75  303.128   57.100   2.7089   56.600   2.6778 0.4992371 3.809043 
1 1 1    5    2    2 o   17.043   0.4775  290.216   16.239  280.026   22.097  302.182   23.944   16.719   0.6608   17.366   0.6894 -0.6474590 0.9549543 
1 1 1    5    2    3 o   29.989   0.9984  906.678   59.877  902.100   84.135  911.377   85.235   29.913   1.4063   30.065   1.4175 -0.1514587 1.996767 
1 1 1    5    2    4 o   41.940   1.3946  1787.41  116.976  1783.39  164.913  1791.47  165.951   41.894   1.9682   41.986   1.9763 -0.9202957E-01 2.789199 
1 1 1    5    2    5 o   21.433   0.7248  460.690   31.028  475.500   45.280  447.579   42.604   21.756   1.0406   21.111   1.0091 0.6455250 1.449529 
1 1 1    5    2    6 o   25.282   0.7719  642.953   38.285  644.886   49.590  640.100   60.235   25.342   0.9784   25.222   1.1941 0.1198368 1.543761 
1 1 1    5    2    7 o   5.3198   0.1980   28.285   2.0849   28.486   3.1936   28.136   2.7524   5.3361   0.2992   5.3035   0.2595 0.3264809E-01 0.3960765 
1 1 1    5    2    8 o   9.5967   0.2587   92.139   4.9651   93.344   7.0874   90.978   6.9578   9.6582   0.3669   9.5351   0.3649 0.1231718 0.5174375 
1 1 1    5    2    9 f   24.029   0.2971  575.154   14.000  592.151   22.243  564.004   18.016   24.320   0.4573   23.739   0.3795 0.5806942 0.5942377 
1 1 1    5    2   10 o   8.2194   0.1621   67.579   2.6647   68.545   3.7857   66.631   3.7515   8.2776   0.2287   8.1612   0.2298 0.1163778 0.3242168 
1 1 1    5    2   11 o   24.297   0.3210  591.624   15.597  598.990   22.335  584.615   21.789   24.444   0.4569   24.149   0.4511 0.2943401 0.6420711 
1 1 1    5    2   12 o   1.6092   0.3351   2.6359   1.1446   2.7275   1.7345   2.5653   1.5233   1.6380   0.4908   1.5804   0.4564 0.5758035E-01 0.6702206 
1 1 1    5    2   13 o   2.7217   0.2108   7.8329   1.1345   6.4923   1.5947   9.2070   1.6144   2.4732   0.3224   2.9702   0.2718 -0.4969962 0.4216476 
1 1 1    5    2   14 o   6.5095   0.1851   41.708   2.4060   45.083   3.4643   38.563   3.3441   6.7615   0.2562   6.2574   0.2672 0.5041013 0.3701707 
1 1 1    5    2   15 o   2.6158   0.2435   6.9233   1.2701   7.2731   1.7593   6.5425   1.8355   2.6861   0.3275   2.5455   0.3605 0.1406219 0.4870531 
1 1 1    5    2   16 o   2.8113   0.2341   7.9580   1.3121   8.7447   1.8622   7.1826   1.8490   2.9502   0.3156   2.6725   0.3459 0.2777193 0.4682710 
1 1 1    5    2   17 o   1.3648   0.4964   1.5692   1.7541   0.0000   0.0000   1.5692   1.7541  ?   ?    1.3648   0.4964      ?      ? 
1 1 1    5    2   18 o   1.7188   0.3906   2.8610   1.5142   1.9863   1.9220   4.2921   2.4584   1.4577   0.5210   1.9798   0.5822 -0.5221236 0.7812521 
1 1 1    5    2   19 o   2.1680   0.5744   5.0517   2.5304   5.0517   2.5304   0.0000   0.0000   2.1680   0.5744  ?   ?       ?      ? 
1 1 1    5    2   20 o   1.5732   0.4468   0.8667   1.8281   2.9190   3.9329   0.3011   2.0647   1.9346   0.7355   1.2117   0.5074 0.7228887 0.8935438 
1 1 1    5    2   21 o   2.0888   0.4765   4.5654   2.3750   6.0587   3.0470   2.2537   3.7911   2.3648   0.6321   1.8128   0.7131 0.5519751 0.9529463 
1 1 1    5    2   22 o   1.8301   0.4657   2.2261   2.4804   5.5882   3.4569  -1.3418   3.5611   2.2793   0.6951   1.3808   0.6199 0.8984917 0.9314072 
1 1 1    5    2   23 o   1.9651   0.4916   2.8058   2.4458   6.2713   4.1033   0.8962   3.0460   2.4196   0.7606   1.5107   0.6230 0.9089204 0.9832132 
1 1 1    5    2   24 o   2.4501   0.4686   6.5564   2.3474   6.3745   3.4782   6.7086   3.1812   2.4190   0.6869   2.4813   0.6376 -0.6237268E-01 0.9371858 
1 1 1    5    2   25 o   1.9444   0.4856   3.8337   2.3505   3.7762   3.4634   3.8829   3.2004   1.9467   0.6990   1.9420   0.6741 0.4680276E-02 0.9711147 
1 1 1    5    2   26 o   1.7842   0.5453   1.7132   3.0812   1.7168   3.4809   1.7000   6.6219   1.6094   0.6651   1.9590   0.8644 -0.3496300 1.090621 
1 1 1    5    2   27 o   2.3078   0.5647   6.0052   2.8160   7.0000   6.0448   5.7295   3.1824   2.4066   0.9126   2.2091   0.6655 0.1974721 1.129449 
1 1 1    5    2   28 o   2.1120   0.5667   5.3198   3.1849   5.8042   5.4755   5.0721   3.9154   2.1749   0.8566   2.0492   0.7422 0.1257498 1.133401 
1 1 1    5    3    0 o   7.3999   0.4546   56.279   6.5488   64.500   9.3019   48.200   9.2214   7.9631   0.5916   6.8367   0.6906 -0.000000 0.000000 
1 1 1    5    3    1 o   48.363   1.6101  2387.82  155.677  2424.44  223.971  2353.60  216.537   48.712   2.2989   48.014   2.2549 0.6975136 3.220213 
1 1 1    5    3    2 o   36.264   1.4935  1326.69  100.436  1373.10  180.718  1305.95  120.811   36.598   2.4690   35.929   1.6812 0.6690369 2.987023 
1 1 1    5    3    3 o   20.903   0.8629  442.921   34.433  451.000   42.957  428.400   57.592   21.192   1.0135   20.614   1.3969 0.5771675 1.725841 
1 1 1    5    3    4 o   35.631   1.1847  1284.54   84.426  1288.32  119.657  1280.80  119.138   35.683   1.6767   35.579   1.6743 0.1038132 2.369448 
1 1 1    5    3    5 o   19.277   0.6031  365.733   22.203  350.156   27.311  396.095   38.130   18.691   0.7306   19.863   0.9598 -1.171894 1.206244 
1 1 1    5    3    6 o   20.641   0.5693  425.341   23.413  406.345   31.517  448.735   34.975   20.131   0.7828   21.151   0.8268 -1.020655 1.138567 
1 1 1    5    3    7 o   24.572   0.6292  603.855   30.443  618.180   47.668  593.988   39.562   24.810   0.9607   24.334   0.8129 0.4754868 1.258425 
1 1 1    5    3    8 o   23.873   0.6116  573.026   28.991  563.969   43.506  580.260   38.882   23.697   0.9180   24.048   0.8084 -0.3514385 1.223194 
1 1 1    5    3    9 o   15.852   0.2073  251.405   6.5706  250.287   9.1981  252.570   9.3894   15.816   0.2908   15.888   0.2955 -0.7182789E-01 0.4145585 
1 1 1    5    3   10 o   22.264   0.2797  497.499   12.409  513.594   17.029  479.273   18.121   22.650   0.3759   21.878   0.4141 0.7724781 0.5593022 
1 1 1    5    3   11 o   25.219   0.2844  636.832   14.334  650.156   20.770  624.714   19.808   25.470   0.4077   24.968   0.3967 0.5018425 0.5688481 
1 1 1    5    3   12 o   6.2880   0.1621   39.577   2.0294   40.019   3.0259   39.216   2.7361   6.3194   0.2394   6.2567   0.2187 0.6263638E-01 0.3242321 
1 1 1    5    3   13 o   5.3247   0.1634   26.891   1.7335   25.247   2.5151   28.378   2.3927   5.1850   0.2425   5.4644   0.2189 -0.2794104 0.3267378 
1 1 1    5    3   14 o   2.9515   0.2291   7.8234   1.3150   6.0586   1.6562   10.834   2.1630   2.5274   0.3277   3.3756   0.3204 -0.8482544 0.4582683 
1 1 1    5    3   15 o   5.1900   0.2174   27.161   2.1064   26.924   3.7093   27.274   2.5590   5.1676   0.3589   5.2124   0.2455 -0.4488134E-01 0.4348188 
1 1 1    5    3   16 o   3.7717   0.2260   14.320   1.7019   14.849   2.3659   13.752   2.4501   3.8447   0.3077   3.6987   0.3312 0.1460388 0.4520750 
1 1 1    5    3   17 o   2.1030   0.4270   4.8377   1.9501   6.0105   2.4751   2.9184   3.1664   2.3767   0.5338   1.8294   0.6667 0.5472764 0.8540701 
1 1 1    5    3   18 f   2.3377   0.3948   5.8192   1.6834   5.5392   1.9844   6.5379   3.1793   2.2678   0.4534   2.4076   0.6466 -0.1397603 0.7896920 
1 1 1    5    3   19 o   2.3978   0.3829   6.0050   1.7736   7.1701   2.7840   5.2091   2.3011   2.5889   0.5544   2.2067   0.5284 0.3822470 0.7658519 
1 1 1    5    3   20 f   3.2594   0.2910   11.116   1.8364   8.8059   2.7617   12.947   2.4587   2.9392   0.4698   3.5797   0.3434 -0.6405556 0.5819492 
1 1 1    5    3   21 o   3.4555   0.2681   12.211   1.8417   12.915   2.5222   11.407   2.6954   3.5666   0.3536   3.3444   0.4030 0.2222049 0.5361066 
1 1 1    5    3   22 o   2.7210   0.5342   5.2091   2.6064   15.000   6.1360   3.0536   2.8791   3.6411   0.8569   1.8009   0.6383 1.840198 1.068488 
1 1 1    5    3   23 o   1.7418   0.4655   1.8612   2.3642   4.3332   3.4359  -0.3614   3.2580   2.0725   0.6991   1.4112   0.6149 0.6613042 0.9310240 
1 1 1    5    3   24 o   2.8938   0.6990   9.2275   4.0000   0.0000   0.0000   9.2275   4.0000  ?   ?    2.8938   0.6990      ?      ? 
1 1 1    5    3   25 o   2.1156   0.4782   5.0165   2.4233   2.3243   3.9686   6.6171   3.0601   1.8027   0.7229   2.4284   0.6261 -0.6256332 0.9563296 
1 1 1    5    3   26 f   1.9897   0.5177   4.0240   2.4843   3.3891   2.9188   5.6930   4.7323   1.7818   0.6415   2.1975   0.8128 -0.4156786 1.035438 
1 1 1    5    3   27 o   1.6774   0.4802   2.2323   2.3257   2.5333   2.6988   1.3639   4.5842   1.6285   0.6115   1.7264   0.7407 -0.9794056E-01 0.9604949 
1 1 1    5    3   28 o   2.1519   0.4812   5.9189   2.6316   8.2921   3.2834   1.6554   4.4008   2.6191   0.6337   1.6847   0.7243 0.9344435 0.9623894 
1 1 1    5    4    0 o   32.287   1.5545  1067.09   99.308  1060.40  140.394  1073.80  140.491   32.182   2.2050   32.392   2.1916 -0.000000 0.000000 
1 1 1    5    4    1 o   31.239   1.0380  984.545   64.850  988.505   92.093  980.651   91.335   31.300   1.4711   31.177   1.4648 0.1233959 2.076003 
1 1 1    5    4    2 o   17.416   0.5961  304.122   20.757  300.550   28.995  307.878   29.729   17.311   0.8375   17.520   0.8484 -0.2090855 1.192134 
1 1 1    5    4    3 o   45.611   2.1906  2164.01  199.812  2177.80  284.611  2150.60  280.586   45.747   3.1107   45.475   3.0851 0.2719955 4.381113 
1 1 1    5    4    4 o   15.446   0.6562  240.097   19.214  241.503   23.700  237.400   32.818   15.521   0.7635   15.371   1.0676 0.1505871 1.312478 
1 1 1    5    4    5 o   14.578   0.5112  212.839   14.894  217.762   21.520  208.312   20.636   14.740   0.7300   14.417   0.7157 0.3227053 1.022303 
1 1 1    5    4    6 o   12.756   0.4216  157.829   10.148  148.307   12.279  178.351   18.027   12.171   0.5044   13.341   0.6756 -1.169856 0.8431498 
1 1 1    5    4    7 o   18.457   0.5146  340.308   18.944  357.426   28.065  325.980   25.676   18.880   0.7432   18.033   0.7119 0.8476658 1.029198 
1 1 1    5    4    8 o   11.654   0.3024  135.298   6.6908  138.000   11.480  133.909   8.2339   11.740   0.4889   11.568   0.3559 0.1718588 0.6047369 
1 1 1    5    4    9 o   11.716   0.1943  137.258   4.4910  136.891   5.8792  137.771   6.9587   11.698   0.2513   11.734   0.2965 -0.3659534E-01 0.3886767 
1 1 1    5    4   10 o   15.493   0.2223  240.378   6.8180  241.140   9.0265  239.366   10.404   15.523   0.2908   15.464   0.3364 0.5920315E-01 0.4446352 
1 1 1    5    4   11 o   16.055   0.2105  257.855   6.7527  264.794   9.8125  251.611   9.3071   16.260   0.3017   15.850   0.2936 0.4092493 0.4210053 
1 1 1    5    4   12 o   13.414   0.1551  180.252   4.1576  187.213   5.9938  173.797   5.7720   13.664   0.2193   13.165   0.2192 0.4986820 0.3101022 
1 1 1    5    4   13 o   5.7496   0.1666   32.898   1.8874   33.979   2.4869   31.428   2.8985   5.8557   0.2124   5.6436   0.2568 0.2121701 0.3332228 
1 1 1    5    4   14 o   4.0764   0.2056   17.285   1.6566   15.518   2.4485   18.777   2.2498   3.8715   0.3162   4.2813   0.2627 -0.4098668 0.4111311 
1 1 1    5    4   15 o   1.4778   0.3399   2.1020   1.2009   2.9066   1.6171   1.1126   1.7932   1.6708   0.4662   1.2847   0.4947 0.3861111 0.6797325 
1 1 1    5    4   16 o   1.4186   0.3911   1.3253   1.5175   1.5712   1.8064   0.7355   2.7974   1.3803   0.5035   1.4569   0.5985 -0.7658386E-01 0.7821120 
1 1 1    5    4   17 o   1.6547   0.4578   1.6589   2.0167   2.8000   3.8059   1.2134   2.3781   1.8884   0.7222   1.4209   0.5629 0.4675860 0.9156788 
1 1 1    5    4   18 o   2.7270   0.3638   7.6510   1.9215   3.7872   2.4956   13.276   3.0111   1.8766   0.5936   3.5773   0.4209 -1.700688 0.7276641 
1 1 1    5    4   19 o   2.9155   0.3151   8.4200   1.7475   11.780   2.7766   6.2160   2.2487   3.4050   0.4077   2.4261   0.4804 0.9789262 0.6301308 
1 1 1    5    4   20 o   2.5529   0.3956   6.8111   2.0218   4.8320   2.7853   9.0155   2.9396   2.1362   0.6172   2.9697   0.4949 -0.8335202 0.7911570 
1 1 1    5    4   21 o   1.8703   0.4453   3.5889   2.1174   5.0399   2.4846  -0.2607   4.0470   2.1623   0.5674   1.5784   0.6866 0.5838486 0.8906941 
1 1 1    5    4   22 o   1.8247   0.4474   3.2367   1.9851   3.4936   2.5926   2.8727   3.0862   1.8522   0.6068   1.7972   0.6577 0.5496800E-01 0.8948613 
1 1 1    5    4   23 o   2.2572   0.5600   5.0134   2.7005   5.3483   2.9675   3.4000   6.5139   2.2301   0.6349   2.2843   0.9226 -0.5419707E-01 1.119910 
1 1 1    5    4   24 o   2.1830   0.4786   4.4003   2.9396  -2.9000   4.7019   9.0850   3.7665   1.4907   0.6858   2.8753   0.6678 -1.384584 0.9571972 
1 1 1    5    4   25 o   1.9564   0.5309   1.5210   3.3715  -3.6964   4.6323   7.3978   4.9164   1.3941   0.6545   2.5186   0.8361 -1.124474 1.061765 
1 1 1    5    4   26 o   2.6205   0.4608   8.3687   2.4439   6.3546   3.6918   9.9397   3.2606   2.2899   0.7217   2.9510   0.5731 -0.6611440 0.9216095 
1 1 1    5    4   27 o   1.4719   0.6898  -3.0876   5.1093  -3.0876   5.1093   0.0000   0.0000   1.4719   0.6898  ?   ?       ?      ? 
1 1 1    5    5    0 o   21.513   1.0506  471.500   44.706  476.300   63.224  466.700   63.224   21.626   1.4776   21.400   1.4940 -0.000000 0.000000 
1 1 1    5    5    1 o   12.394   0.4427  153.858   10.974  153.815   15.488  153.902   15.552   12.392   0.6249   12.395   0.6273 -0.3398895E-02 0.8854555 
1 1 1    5    5    2 o   13.017   0.4614  169.562   12.002  173.887   17.408  165.643   16.570   13.174   0.6607   12.859   0.6443 0.3154907 0.9228356 
1 1 1    5    5    3 o   33.496   1.1118  1133.83   74.478  1128.80  104.814  1138.95  105.849   33.422   1.5680   33.570   1.5765 -0.1481247 2.223539 
1 1 1    5    5    4 o   36.530   1.7392  1368.32  126.949  1339.00  175.113  1400.80  184.306   36.132   2.4232   36.928   2.4954 -0.7964973 3.478415 
1 1 1    5    5    5 o   17.650   0.7390  314.817   24.821  318.879   30.805  307.300   41.911   17.827   0.8640   17.473   1.1993 0.3537788 1.478092 
1 1 1    5    5    6 o   15.087   0.5272  227.693   15.878  236.710   23.321  219.902   21.678   15.364   0.7589   14.810   0.7319 0.5541058 1.054332 
1 1 1    5    5    7 o   11.683   0.3469  136.246   8.0856  130.931   10.990  142.517   11.938   11.436   0.4805   11.930   0.5003 -0.4946575 0.6937063 
1 1 1    5    5    8 o   19.181   0.2508  366.861   9.4835  375.812   14.783  360.600   12.362   19.378   0.3815   18.984   0.3256 0.3940239 0.5015243 
1 1 1    5    5    9 o   6.6376   0.1552   43.985   2.0579   41.202   2.8445   47.041   2.9809   6.4177   0.2216   6.8574   0.2173 -0.4397264 0.3104081 
1 1 1    5    5   10 o   18.176   0.2456  328.892   8.7710  340.993   13.872  320.833   11.321   18.450   0.3759   17.901   0.3162 0.5493164 0.4912342 
1 1 1    5    5   11 o   12.493   0.1501  156.254   3.7501  156.974   5.3051  155.536   5.3019   12.522   0.2118   12.464   0.2127 0.5754566E-01 0.3001789 
1 1 1    5    5   12 o   3.4908   0.1782   12.326   1.2435   12.691   1.7564   11.960   1.7608   3.5432   0.2479   3.4384   0.2560 0.1047683 0.3563612 
1 1 1    5    5   13 o   7.1948   0.1539   51.345   2.2138   50.587   3.1046   52.130   3.1578   7.1407   0.2174   7.2489   0.2178 -0.1082187 0.3077330 
1 1 1    5    5   14 o   6.1745   0.2031   36.729   2.3453   43.429   4.2748   33.844   2.8052   6.5506   0.3263   5.7984   0.2419 0.7522779 0.4061705 
1 1 1    5    5   15 o   3.5172   0.2089   12.248   1.4589   10.866   1.9306   14.087   2.2274   3.2893   0.2935   3.7450   0.2974 -0.4556460 0.4178010 
1 1 1    5    5   16 o   4.6683   0.2086   21.688   1.8786   21.121   2.3487   22.695   3.1300   4.5872   0.2560   4.7493   0.3295 -0.1621113 0.4172782 
1 1 1    5    5   17 o   2.3443   0.3708   4.7393   1.8885   11.086   3.1808   1.2841   2.3468   3.2715   0.4861   1.4171   0.5599 1.854447 0.7415182 
1 1 1    5    5   18 o   2.5497   0.4798   7.8698   2.4599   9.0173   2.8094   4.1000   5.0923   2.9439   0.4772   2.1555   0.8325 0.7884328 0.9595889 
1 1 1    5    5   19 o   1.9626   0.4554   3.9024   2.1162   4.9011   2.7233   2.3798   3.3624   2.1485   0.6070   1.7768   0.6790 0.3717489 0.9107251 
1 1 1    5    5   20 f   2.3920   0.4292   6.1054   2.0476   5.6552   2.7411   6.6739   3.0798   2.2955   0.5929   2.4885   0.6208 -0.1930082 0.8584683 
1 1 1    5    5   21 o   2.0287   0.4725   4.0065   2.5014   0.2043   3.9294   6.5971   3.2435   1.5998   0.6860   2.4576   0.6499 -0.8577899 0.9450130 
1 1 1    5    5   22 o   2.2363   0.5692   4.4984   3.1077   3.6466   3.8070   6.2000   5.3804   1.9996   0.7307   2.4730   0.8730 -0.4734039 1.138458 
1 1 1    5    5   23 o   3.1842   0.5501   9.6806   2.6970   13.700   6.9652   8.9717   2.9251   3.4590   0.9684   2.9094   0.5219 0.5495727 1.100111 
1 1 1    5    5   24 o   2.0290   0.5571   3.4524   3.0683   4.3643   3.5103   0.5000   6.3161   2.0683   0.7066   1.9897   0.8616 0.7860315E-01 1.114245 
1 1 1    5    5   25 o   1.6254   0.6895   1.0328   3.8925   1.0328   3.8925   0.0000   0.0000   1.6254   0.6895  ?   ?       ?      ? 
1 1 1    5    5   26 o   2.4429   0.4622   6.0660   2.8439   13.377   4.2332   0.0520   3.8393   3.3899   0.6480   1.4958   0.6592 1.894130 0.9243371 
1 1 1    5    5   27 o   1.6600   0.5188   0.3663   3.3980  -0.6533   4.7214   1.4621   4.8944   1.5640   0.7069   1.7560   0.7594 -0.1920494 1.037525 
1 1 1    5    6    0 o   15.948   0.8070  259.300   25.374  240.100   35.884  278.500   35.884   15.337   1.1862   16.560   1.0944 -0.000000 0.000000 
1 1 1    5    6    1 o   8.6377   0.3375   74.066   5.8002   80.645   8.7700   68.950   7.7330   8.9756   0.4885   8.2997   0.4659 0.6759148 0.6750554 
1 1 1    5    6    2 o   15.835   0.5475  251.323   17.336  254.686   24.871  248.145   24.177   15.938   0.7803   15.732   0.7684 0.2053680 1.095096 
1 1 1    5    6    3 o   10.240   0.3807  104.979   7.7949  105.889   11.133  104.104   10.918   10.284   0.5413   10.197   0.5353 0.8691216E-01 0.7613158 
1 1 1    5    6    4 o   14.357   0.6235  201.876   16.310  218.900   30.657  195.155   19.263   14.759   1.0386   13.955   0.6902 0.8044157 1.247005 
1 1 1    5    6    5 o   15.726   0.7745  248.449   24.338  254.600   35.341  242.900   33.567   15.910   1.1107   15.542   1.0799 0.3673887 1.549090 
1 1 1    5    6    6 o   26.964   1.1029  740.861   56.757  752.650   70.764  719.600   95.033   27.318   1.2952   26.611   1.7856 0.7076225 2.205875 
1 1 1    5    6    7 o   15.143   0.3280  229.449   9.9326   0.0000   0.0000  229.449   9.9326  ?   ?    15.143   0.3280      ?      ? 
1 1 1    5    6    8 o   21.980   0.2761  483.110   12.013  487.222   18.396  480.052   15.863   22.060   0.4170   21.900   0.3622 0.1597767 0.5522775 
1 1 1    5    6    9 o   21.595   0.2904  466.953   12.538  471.522   18.044  462.687   17.435   21.697   0.4158   21.493   0.4056 0.2033615 0.5808637 
1 1 1    5    6   10 o   16.542   0.2147  274.039   7.1011  272.621   9.9536  275.508   10.134   16.499   0.3016   16.586   0.3055 -0.8681297E-01 0.4293236 
1 1 1    5    6   11 o   9.2211   0.1498   85.207   2.7633   85.689   3.9165   84.730   3.8992   9.2471   0.2118   9.1952   0.2120 0.5189991E-01 0.2996684 
1 1 1    5    6   12 f   10.056   0.1504   98.983   3.0239  102.256   4.2727   95.700   4.2802   10.219   0.2091   9.8931   0.2163 0.3255911 0.3008388 
1 1 1    5    6   13 o   12.458   0.1683  150.968   4.1923  147.534   5.8395  154.620   6.0223   12.311   0.2372   12.605   0.2389 -0.2946491 0.3366264 
1 1 1    5    6   14 o   3.8135   0.2420   14.666   1.8343   12.586   2.5524   16.887   2.6378   3.5320   0.3613   4.0950   0.3221 -0.5629303 0.4840299 
1 1 1    5    6   15 o   1.5530   0.5180   2.3097   1.8862   0.0000   0.0000   2.3097   1.8862  ?   ?    1.5530   0.5180      ?      ? 
1 1 1    5    6   16 o   2.2900   0.4148   5.6190   1.9362   4.3000   2.7874   6.8489   2.6915   2.0383   0.6247   2.5417   0.5458 -0.5034173 0.8295135 
1 1 1    5    6   17 o   2.3305   0.3270   5.8330   1.4608   5.8139   1.9496   5.8575   2.2059   2.3346   0.4335   2.3263   0.4896 0.8250952E-02 0.6539312 
1 1 1    5    6   18 o   2.2244   0.5743   4.4325   3.4765   6.8000   4.7495   1.7000   5.1025   2.5131   0.8212   1.9358   0.8030 0.5772585 1.148531 
1 1 1    5    6   19 o   1.9410   0.4295   3.5224   1.7637   2.7820   2.1336   5.1202   3.1344   1.6768   0.5505   2.2052   0.6596 -0.5284113 0.8590976 
1 1 1    5    6   20 o   2.9735   0.3793   9.2712   2.2058   9.7458   3.0997   8.7842   3.1396   3.0793   0.5033   2.8676   0.5675 0.2116911 0.7585417 
1 1 1    5    6   21 f   2.6869   0.5059   8.2324   2.7665   6.3246   4.5687   9.3369   3.4763   2.4383   0.8058   2.9354   0.6120 -0.4970870 1.011840 
1 1 1    5    6   22 o   1.9570   0.4581   3.7982   2.1548   2.3488   3.0895   5.1711   3.0068   1.7188   0.6523   2.1951   0.6433 -0.4762218 0.9161668 
1 1 1    5    6   23 o   1.9267   0.5192   1.7563   2.8486   5.9422   4.7213  -0.6395   3.5719   2.4028   0.8194   1.4507   0.6377 0.9520417 1.038301 
1 1 1    5    6   24 o   3.2387   0.4615   6.9193   2.9541   24.900   6.1982   1.6346   3.3602   4.8298   0.6417   1.6476   0.6636 3.182227 0.9230952 
1 1 1    5    6   25 o   1.8745   0.5193   2.8396   3.0953   5.3750   3.9160  -1.3820   5.0531   2.1628   0.7460   1.5862   0.7226 0.5765475 1.038590 
1 1 1    5    6   26 o   2.1450   0.5148   5.4160   2.6194   5.9928   3.2087   4.2637   4.5353   2.2571   0.6655   2.0329   0.7855 0.2241910 1.029537 
1 1 1    5    6   27 o   2.2370   0.5048   6.1125   2.5157   5.9183   3.2522   6.4017   3.9696   2.2082   0.6744   2.2658   0.7512 -0.5756426E-01 1.009539 
1 1 1    5    7    0 o   44.208   2.1331  2020.70  186.554  2057.40  263.828  1984.00  263.828   44.629   2.9864   43.787   3.0465 -0.000000 0.000000 
1 1 1    5    7    1 o   32.619   1.0851  1069.24   70.438  1018.35   94.182  1133.84  106.111   31.755   1.4830   33.484   1.5845 -1.729004 2.170225 
1 1 1    5    7    2 f   14.895   0.5194  222.316   15.469  225.569   22.212  219.253   21.556   15.000   0.7404   14.789   0.7288 0.2109413 1.038876 
1 1 1    5    7    3 o   19.754   0.6697  391.782   26.455  395.164   37.754  388.519   37.080   19.837   0.9516   19.670   0.9426 0.1667137 1.339393 
1 1 1    5    7    4 o   13.700   0.5971  187.088   15.230  191.800   27.192  184.935   18.384   13.817   0.9840   13.584   0.6767 0.2328062 1.194228 
1 1 1    5    7    5 o   19.439   0.9373  381.004   36.416  389.500   52.630  373.200   50.440   19.645   1.3395   19.233   1.3113 0.4117699 1.874506 
1 1 1    5    7    6 o   24.697   0.5568  610.067   27.384  632.700   40.976  591.800   36.812   25.107   0.8160   24.288   0.7578 0.8188133 1.113660 
1 1 1    5    7    7 o   20.277   0.3417  411.722   13.853  414.142   19.931  409.461   19.267   20.335   0.4901   20.220   0.4764 0.1143856 0.6834981 
1 1 1    5    7    8 o   13.612   0.2374  184.123   6.0596  189.317   10.687  181.661   7.3565   13.750   0.3886   13.474   0.2730 0.2765274 0.4748999 
1 1 1    5    7    9 o   8.0528   0.1755   64.980   2.8048   64.247   4.2255   65.557   3.7500   8.0117   0.2637   8.0938   0.2317 -0.8212662E-01 0.3510091 
1 1 1    5    7   10 o   5.3779   0.1694   29.141   1.8082   27.397   2.6817   30.594   2.4486   5.2289   0.2564   5.5270   0.2215 -0.2980576 0.3388601 
1 1 1    5    7   11 o   5.0005   0.1726   25.244   1.7175   24.419   2.2977   26.288   2.5853   4.9111   0.2339   5.0900   0.2540 -0.1789050 0.3452845 
1 1 1    5    7   12 o   5.9663   0.1774   35.151   2.0533   34.922   2.5984   35.532   3.3506   5.9330   0.2190   5.9996   0.2792 -0.6659412E-01 0.3548524 
1 1 1    5    7   13 o   7.2304   0.2003   53.037   2.7328   53.322   3.3561   52.475   4.7081   7.2736   0.2307   7.1872   0.3275 0.8641005E-01 0.4006278 
1 1 1    5    7   14 o   5.4190   0.1725   29.401   1.8675   31.259   2.7046   27.707   2.5818   5.5824   0.2422   5.2555   0.2456 0.3268805 0.3449875 
1 1 1    5    7   15 o   3.6647   0.2450   12.892   1.7378   11.223   2.1527   16.015   2.9446   3.3413   0.3221   3.9882   0.3692 -0.6469371 0.4899540 
1 1 1    5    7   16 o   1.7033   0.4022   2.4214   1.7349   0.5805   2.3411   4.6637   2.5838   1.3172   0.5450   2.0895   0.5915 -0.7723473 0.8043028 
1 1 1    5    7   17 o   3.3824   0.3561   12.017   2.4041   11.291   3.2724   12.868   3.5435   3.2732   0.4999   3.4916   0.5074 -0.2183661 0.7122952 
1 1 1    5    7   18 o   4.4383   0.2641   20.198   2.2102   19.300   3.7754   20.666   2.7262   4.3516   0.4338   4.5250   0.3012 -0.1734548 0.5281312 
1 1 1    5    7   19 o   3.7640   0.2810   14.038   2.0914   16.913   3.2596   12.025   2.7267   4.0840   0.3991   3.4441   0.3959 0.6399729 0.5620996 
1 1 1    5    7   20 o   3.5997   0.3016   14.066   2.0333   17.223   2.6761   9.7554   3.1273   4.1239   0.3245   3.0756   0.5084 1.048235 0.6031245 
1 1 1    5    7   21 o   2.4533   0.5617   5.8051   3.8981   11.035   4.8720  -3.5000   6.4985   3.1431   0.7790   1.7636   0.8094 1.379489 1.123380 
1 1 1    5    7   22 o   2.2752   0.5421   5.1946   3.0164   3.1811   4.3497   7.0598   4.1866   2.0044   0.7708   2.5461   0.7624 -0.5416214 1.084142 
1 1 1    5    7   23 o   1.5860   0.6445   1.2674   3.1998   1.2674   3.1998   0.0000   0.0000   1.5860   0.6445  ?   ?       ?      ? 
1 1 1    5    7   24 o   2.4751   0.5832   1.6699   3.3360  -2.0369   3.7426   16.000   7.3588   1.3451   0.6162   3.6051   0.9902 -2.259962 1.166327 
1 1 1    5    7   25 o   2.4781   0.5014   7.5021   2.6129   6.7889   4.0480   8.0114   3.4210   2.3571   0.7571   2.5992   0.6576 -0.2420402 1.002838 
1 1 1    5    7   26 o   2.4238   0.5812   6.5585   3.4060   10.551   5.4239   3.9589   4.3765   2.8614   0.8703   1.9861   0.7705 0.8752497 1.162361 
1 1 1    5    7   27 o   1.8242   0.5128   2.9517   3.0178   5.3314   3.9354  -0.4450   4.7018   2.0933   0.7458   1.5551   0.7039 0.5382113 1.025550 
1 1 1    5    8    0 f   18.242   0.9054  339.100   32.634  353.400   46.151  324.800   46.151   18.640   1.2509   17.844   1.3094 -0.000000 0.000000 
1 1 1    5    8    1 o   47.706   1.9951  2343.15  176.479  2418.90  316.676  2309.03  212.542   47.932   3.3034   47.480   2.2382 0.4523315 3.990232 
1 1 1    5    8    2 o   22.737   0.7654  519.942   34.806  516.900   48.886  523.068   49.565   22.670   1.0782   22.804   1.0868 -0.1338253 1.530877 
1 1 1    5    8    3 o   31.176   1.2746  994.884   75.725  965.000  127.071  1011.34   94.298   30.730   2.0676   31.622   1.4910 -0.8922482 2.549103 
1 1 1    5    8    4 o   17.697   0.3856  306.947   12.398  329.700   23.373  298.039   14.625   18.137   0.6443   17.256   0.4238 0.8819828 0.7711973 
1 1 1    5    8    5 f   41.999   0.8772  1776.76   73.470  1741.30   99.753  1818.80  108.616   41.553   1.2003   42.444   1.2795 -0.8903580 1.754397 
1 1 1    5    8    7 o   34.129   0.6186  1180.11   40.691  1202.43   51.389  1142.60   66.625   34.595   0.7427   33.663   0.9896 0.9323006 1.237290 
1 1 1    5    8    8 o   8.6680   0.2125   74.932   3.5945   76.528   5.7778   73.924   4.5913   8.7420   0.3305   8.5940   0.2671 0.1479845 0.4249199 
1 1 1    5    8    9 o   26.461   0.2438  695.088   12.325  725.839   20.987  678.899   15.227   26.893   0.3902   26.029   0.2925 0.8635750 0.4876538 
1 1 1    5    8   10 o   4.4155   0.2277   20.400   1.9030   17.142   3.1032   22.363   2.4091   4.1152   0.3770   4.7158   0.2554 -0.6005836 0.4554198 
1 1 1    5    8   11 o   10.051   0.1521  100.058   3.0575   99.161   4.2837  100.989   4.3654   10.004   0.2141   10.097   0.2162 -0.9271145E-01 0.3042447 
1 1 1    5    8   12 f   6.3458   0.1237   3.8573   1.4505   3.9630   1.7051   3.5806   2.7593   5.0117   0.1701   7.6799   0.1796 -2.668212 0.2474061 
1 1 1    5    8   13 o   2.0303   0.3570   4.3097   1.4285   4.0707   1.8669   4.6472   2.2188   1.9643   0.4794   2.0964   0.5291 -0.1320848 0.7140381 
1 1 1    5    8   14 o   3.7737   0.1925   14.288   1.4520   13.640   2.0382   14.957   2.0689   3.6865   0.2764   3.8608   0.2679 -0.1742711 0.3849775 
1 1 1    5    8   15 f   3.0785   0.2504   9.5667   1.5389   9.6999   2.1237   9.4194   2.2330   3.1019   0.3423   3.0550   0.3655 0.4688716E-01 0.5007458 
1 1 1    5    8   16 o   3.1259   0.3928   10.224   2.3640   7.5796   3.1286   13.743   3.6092   2.6221   0.6084   3.6297   0.4972 -1.007642 0.7856743 
1 1 1    5    8   17 o   3.1853   0.2859   9.7953   1.7621   14.180   2.8968   7.2195   2.2202   3.7207   0.3893   2.6499   0.4189 1.070852 0.5718592 
1 1 1    5    8   18 o   1.9454   0.4619   3.6099   2.1774   2.2728   3.0642   4.9739   3.0948   1.7152   0.6499   2.1757   0.6564 -0.4605321 0.9237216 
1 1 1    5    8   19 o   1.4960   0.4764  -1.3848   2.8583  -0.0479   3.3581  -4.9000   5.4451   1.4708   0.6326   1.5211   0.7126 -0.5033410E-01 0.9528857 
1 1 1    5    8   20 o   2.5421   0.4749   7.1363   2.3209   6.5503   4.2947   7.3780   2.7584   2.4622   0.7787   2.6221   0.5438 -0.1598458 0.9498083 
1 1 1    5    8   21 o   3.0395   0.4149   10.648   2.3422   6.9372   3.7780   12.965   2.9850   2.5173   0.7162   3.5617   0.4190 -1.044408 0.8298102 
1 1 1    5    8   22 f   1.6121   0.4719   0.8557   2.5315  -0.5794   3.7810   2.0217   3.4082   1.5002   0.6578   1.7240   0.6768 -0.2238185 0.9438150 
1 1 1    5    8   23 o   3.0854   0.5255   8.4039   3.2397   18.700   5.9326   4.0289   3.8672   4.1177   0.7479   2.0532   0.7385 2.064435 1.051077 
1 1 1    5    8   24 o   2.2617   0.4832   5.7947   2.3935   6.6535   3.3150   4.8595   3.4595   2.4176   0.6649   2.1058   0.7015 0.3118434 0.9664774 
1 1 1    5    8   25 o   3.8276   0.4859   15.868   3.7199   0.0000   0.0000   15.868   3.7199  ?   ?    3.8276   0.4859      ?      ? 
1 1 1    5    8   26 o   2.3125   0.5440   6.5752   2.8708   7.1323   3.3613   5.0731   5.5193   2.4501   0.6677   2.1750   0.8589 0.2751052 1.087921 
1 1 1    5    8   27 o   2.3176   0.5797   6.8177   3.3614   8.9681   5.1293   5.1992   4.4501   2.5585   0.8542   2.0767   0.7841 0.4818151 1.159497 
1 1 1    5    9    0 o   51.276   1.4706  2651.10  150.537  2651.10  150.537   0.0000   0.0000   51.276   1.4706   51.276   1.4706 -0.000000 0.000000 
1 1 1    5    9    1 o   28.278   0.4364  798.907   24.584  827.662   36.673  775.439   33.131   28.737   0.6381   27.820   0.5955 0.9173965 0.8727513 
1 1 1    5    9    2 o   41.171   0.7436  1701.46   57.208  1694.07   69.416  1717.10  101.002   41.077   0.8450   41.265   1.2238 -0.1879044 1.487184 
1 1 1    5    9    3 o   40.420   0.7209  1649.53   55.454  1625.50   93.840  1662.42   68.741   40.154   1.1685   40.686   0.8448 -0.5318375 1.441869 
1 1 1    5    9    4 o   34.416   0.6447  1175.04   40.561  1229.70   75.169  1152.58   48.177   34.937   1.0758   33.895   0.7107 1.042561 1.289328 
1 1 1    5    9    5 o   40.855   1.2243  1687.50  100.038   0.0000   0.0000  1687.50  100.038  ?   ?    40.855   1.2243      ?      ? 
1 1 1    5    9    6 o   17.728   0.4530  314.423   16.005  303.400   21.617  327.800   23.813   17.387   0.6216   18.068   0.6590 -0.6815758 0.9059049 
1 1 1    5    9    7 o   20.387   0.4938  418.142   20.120  413.600   27.850  423.100   29.100   20.274   0.6868   20.501   0.7097 -0.2271729 0.9876584 
1 1 1    5    9    8 o   4.2862   0.2944   18.675   2.3978   17.700   4.0289   19.209   2.9838   4.1957   0.4801   4.3768   0.3409 -0.1811042 0.5888227 
1 1 1    5    9    9 o   8.1364   0.2222   66.566   3.6112   64.600   4.9669   68.770   5.2596   8.0099   0.3100   8.2628   0.3183 -0.2529402 0.4443236 
1 1 1    5    9   10 o   4.7666   0.2273   21.982   2.1626   20.605   3.0859   23.310   3.0315   4.6262   0.3335   4.9070   0.3089 -0.2808509 0.4545928 
1 1 1    5    9   11 o   9.5764   0.1764   89.591   3.3244   93.518   5.2414   86.948   4.2999   9.7633   0.2684   9.3895   0.2290 0.3738279 0.3528177 
1 1 1    5    9   12 o   8.3225   0.1660   69.685   2.7597   71.397   3.8480   67.871   3.9600   8.4291   0.2283   8.2160   0.2410 0.2130508 0.3319333 
1 1 1    5    9   13 o   9.8868   0.1551   97.896   3.0646   94.957   4.2563  101.060   4.4160   9.7330   0.2187   10.041   0.2199 -0.3077402 0.3101090 
1 1 1    5    9   14 o   5.5970   0.2010   30.526   2.1894   27.712   2.7449   35.447   3.6298   5.2548   0.2612   5.9391   0.3056 -0.6843295 0.4019925 
1 1 1    5    9   15 o   2.3633   0.3179   5.8083   1.4641   4.6000   2.0149   7.1603   2.1312   2.0755   0.4928   2.6511   0.4019 -0.5756011 0.6358986 
1 1 1    5    9   16 o   1.4489   0.4389   0.3981   2.2400   1.0988   2.7813  -0.8955   3.7790   1.4589   0.5977   1.4389   0.6428 0.2003944E-01 0.8777808 
1 1 1    5    9   17 o   4.2379   0.2245   18.032   1.8889   21.397   2.7882   15.178   2.5679   4.6029   0.3029   3.8729   0.3315 0.7299910 0.4490404 
1 1 1    5    9   18 o   1.4380   0.4124   0.9575   1.8465   0.7506   2.7357   1.1307   2.5026   1.4359   0.5911   1.4400   0.5753 -0.4103303E-02 0.8248187 
1 1 1    5    9   19 o   4.5459   0.2543   20.495   2.2764   26.371   3.4995   16.185   2.9972   5.1010   0.3430   3.9909   0.3755 1.110108 0.5085946 
1 1 1    5    9   20 o   4.8656   0.4938   26.112   3.7854   24.200   7.9644   26.670   4.3025   4.6257   0.8932   5.1054   0.4214 -0.4797492 0.9876326 
1 1 1    5    9   21 o   2.5873   0.6438   4.4548   3.0960   3.1958   3.3322   12.400   8.3709   1.8802   0.6842   3.2945   1.0908 -1.414240 1.287626 
1 1 1    5    9   22 o   2.2234   0.4723   5.2802   2.3003   6.3013   3.1940   4.1799   3.3156   2.4094   0.6485   2.0375   0.6867 0.3719041 0.9445405 
1 1 1    5    9   23 o   2.6200   0.5384   5.6074   3.9722   15.218   5.6110  -4.0484   5.6240   3.6655   0.7888   1.5744   0.7332 2.091155 1.076884 
1 1 1    5    9   24 o   1.7697   0.5324   0.2019   3.5086  -3.5670   4.8028   4.5153   5.1380   1.4139   0.6646   2.1256   0.8320 -0.7116823 1.064849 
1 1 1    5    9   25 o   2.3643   0.6085   6.8188   3.7518   7.6117   4.9339   5.7317   5.7771   2.4692   0.8377   2.2595   0.8828 0.2097106 1.217010 
1 1 1    5    9   26 o   1.6661   0.5324  -0.2275   3.7118  -2.2000   6.3423   0.8000   4.5776   1.6759   0.7798   1.6563   0.7251 0.1962543E-01 1.064838 
1 1 1    5   10    0 o   62.243   1.2570  3925.38  156.161  4005.60  220.662  3844.90  221.027   62.891   1.7574   61.596   1.7976 -0.000000 0.000000 
1 1 1    5   10    1 f   15.060   0.3389  230.215   9.8712  240.171   12.616  214.500   15.851   15.489   0.4073   14.631   0.5417 0.8575811 0.6777160 
1 1 1    5   10    2 o   51.098   0.9113  2633.23   86.878  2667.20  153.895  2617.34  105.253   51.231   1.5020   50.965   1.0326 0.2658997 1.822700 
1 1 1    5   10    3 o   5.4973   0.2701   30.050   2.7517   30.800   4.9566   29.715   3.3084   5.5454   0.4469   5.4492   0.3036 0.9624767E-01 0.5402599 
1 1 1    5   10    4 o   26.875   0.6018  724.717   32.211  750.500   48.130  703.800   43.351   27.300   0.8815   26.450   0.8195 0.8505840 1.203587 
1 1 1    5   10    5 o   20.033   0.4930  403.247   19.740  393.500   27.316  413.900   28.557   19.781   0.6905   20.285   0.7039 -0.5040264 0.9860079 
1 1 1    5   10    6 o   21.204   0.7076  453.300   30.010   0.0000   0.0000  453.300   30.010  ?   ?    21.204   0.7076      ?      ? 
1 1 1    5   10    7 o   8.1340   0.2951   66.357   4.7931   63.700   6.5595   69.400   7.0208   7.9603   0.4120   8.3077   0.4225 -0.3473988 0.5901688 
1 1 1    5   10    8 o   2.4117   0.4376   6.3191   2.1426   7.4000   2.8900   5.0000   3.1927   2.6370   0.5650   2.1865   0.6683 0.4505334 0.8751052 
1 1 1    5   10    9 o   14.683   0.2241  208.232   6.5767  207.119   9.1094  209.444   9.5050   14.633   0.3113   14.733   0.3226 -0.1003180 0.4482695 
1 1 1    5   10   10 o   4.4053   0.2340   18.976   1.9929   18.903   3.2701   19.019   2.5136   4.4117   0.3706   4.3988   0.2857 0.1292276E-01 0.4679628 
1 1 1    5   10   11 o   3.4056   0.2666   11.430   1.7882   14.179   2.8371   9.6179   2.3032   3.7346   0.3798   3.0766   0.3743 0.6580553 0.5332795 
1 1 1    5   10   12 o   3.4285   0.3196   11.806   2.1818   11.118   2.9242   12.670   3.2770   3.3174   0.4407   3.5396   0.4629 -0.2221332 0.6391530 
1 1 1    5   10   13 o   2.6728   0.3504   7.5216   1.7292   6.8750   2.9319   7.8665   2.1413   2.5510   0.5869   2.7947   0.3831 -0.2437339 0.7008482 
1 1 1    5   10   14 o   2.5148   0.3574   6.7132   1.7327   7.3242   2.4035   6.0519   2.5003   2.6439   0.4718   2.3858   0.5370 0.2580492 0.7148149 
1 1 1    5   10   15 o   2.4808   0.3365   6.5465   1.5630   6.5111   2.6271   6.5658   1.9447   2.4358   0.5520   2.5258   0.3850 -0.8995700E-01 0.6729933 
1 1 1    5   10   16 o   1.8245   0.5426   0.8863   3.0535   0.1080   3.5955   2.9000   5.7832   1.5206   0.6543   2.1284   0.8658 -0.6077896 1.085206 
1 1 1    5   10   17 f   2.0262   0.4845   2.5257   1.9466   7.4000   4.6089   1.4674   2.1476   2.6311   0.8027   1.4214   0.5428 1.209709 0.9689634 
1 1 1    5   10   18 o   3.9348   0.2706   15.747   2.1229   16.394   2.9302   15.031   3.0800   4.0228   0.3642   3.8468   0.4003 0.1759551 0.5412038 
1 1 1    5   10   19 o   3.2662   0.4788   12.702   2.8101   8.5537   5.1305   14.480   3.3588   2.7750   0.8470   3.7574   0.4470 -0.9823723 0.9576597 
1 1 1    5   10   20 o   4.0138   0.2954   16.182   2.3376   20.577   3.5466   12.807   3.1084   4.4920   0.3948   3.5356   0.4396 0.9563696 0.5908219 
1 1 1    5   10   21 o   1.9289   0.5500   2.6951   2.6843  -2.2000   7.4633   3.4224   2.8768   1.9895   0.8950   1.8684   0.6396 0.1210508 1.100039 
1 1 1    5   10   22 o   2.8540   0.4371   9.8489   2.4287   4.8693   4.0685   12.606   3.0273   2.1989   0.7603   3.5090   0.4314 -1.310122 0.8741112 
1 1 1    5   10   23 o   2.5386   0.6220   6.8302   3.1662   6.8527   3.4283   6.7000   8.2556   2.4638   0.6755   2.6134   1.0445 -0.1496093 1.243960 
1 1 1    5   10   24 o   1.6763   0.5178   0.9637   3.0970   0.2449   5.6584   1.2711   3.7006   1.7605   0.7865   1.5921   0.6736 0.1683944 1.035579 
1 1 1    5   10   25 o   2.2266   0.5288   5.8698   2.7762   5.4505   4.2613   6.1790   3.6594   2.1739   0.7759   2.2792   0.7186 -0.1053092 1.057547 
1 1 1    5   10   26 o   2.5309   0.5332   8.4192   2.9196   6.8983   4.9299   9.2408   3.6233   2.3079   0.8333   2.7539   0.6653 -0.4459610 1.066330 
1 1 1    5   11    0 o   11.762   0.3603  139.514   8.4224  148.400   11.869  130.500   11.954   12.145   0.4905   11.379   0.5278 -0.000000 0.000000 
1 1 1    5   11    1 o   13.929   0.2703  194.119   7.5253  199.282   10.910  189.434   10.393   14.105   0.3867   13.753   0.3779 0.3524446 0.5406866 
1 1 1    5   11    2 f   13.305   0.5291  177.600   14.080   0.0000   0.0000  177.600   14.080  ?   ?    13.305   0.5291      ?      ? 
1 1 1    5   11    3 o   16.954   0.4405  287.065   14.845  305.200   22.507  273.100   19.751   17.422   0.6459   16.486   0.5990 0.9352512 0.8809360 
1 1 1    5   11    4 o   6.2321   0.3222   38.323   3.9816   45.100   6.1027   33.300   5.2539   6.7038   0.4552   5.7604   0.4560 0.9434042 0.6443253 
1 1 1    5   11    5 f   10.991   0.2976  121.311   6.5405  122.900   9.3687  119.800   9.1351   11.061   0.4235   10.922   0.4182 0.1397953 0.5951846 
1 1 1    5   11    6 o   7.7984   0.3076   61.296   4.7943   57.900   6.6816   64.900   6.8833   7.5750   0.4410   8.0218   0.4290 -0.4467702 0.6152870 
1 1 1    5   11    7 f   19.556   0.3438  402.159   13.441  398.400   18.673  406.200   19.362   19.474   0.4794   19.637   0.4930 -0.1626568 0.6876763 
1 1 1    5   11    8 o   16.611   0.3201  264.437   10.628  265.500   14.786  263.300   15.286   16.632   0.4445   16.589   0.4607 0.4315948E-01 0.6401846 
1 1 1    5   11    9 o   7.2481   0.2799   50.566   3.8932   49.800   6.4950   50.995   4.8639   7.2484   0.4480   7.2479   0.3355 0.5612373E-03 0.5597455 
1 1 1    5   11   10 o   5.9217   0.2444   35.455   2.8904   33.900   3.9538   37.239   4.2360   5.7835   0.3418   6.0598   0.3495 -0.2763371 0.4888705 
1 1 1    5   11   11 o   4.7004   0.2748   22.305   2.5802   21.288   3.6826   23.285   3.6163   4.5938   0.4008   4.8070   0.3762 -0.2131524 0.5496792 
1 1 1    5   11   12 o   3.3266   0.3515   12.043   2.0638   13.279   2.5325   9.6011   3.5610   3.6335   0.3485   3.0197   0.6106 0.6137812 0.7030619 
1 1 1    5   11   13 o   4.0116   0.2572   16.322   2.0531   17.803   2.8640   14.757   2.9446   4.2020   0.3408   3.8213   0.3853 0.3807364 0.5143883 
1 1 1    5   11   14 f   2.2804   0.5515   3.4993   2.5382   2.0214   2.8080   10.100   5.9344   1.6114   0.6194   2.9494   0.9127 -1.338011 1.103029 
1 1 1    5   11   15 o   1.9597   0.4153   4.1958   1.7497   4.4733   2.2729   3.7920   2.7415   2.0223   0.5482   1.8971   0.6241 0.1251888 0.8306646 
1 1 1    5   11   16 o   2.9553   0.3443   8.3294   1.9141   12.191   3.3100   6.3891   2.3462   3.4534   0.4792   2.4572   0.4945 0.9962125 0.6886484 
1 1 1    5   11   17 o   3.6910   0.2925   13.667   2.1264   12.951   2.7475   14.737   3.3580   3.5756   0.3842   3.8064   0.4411 -0.2308762 0.5849550 
1 1 1    5   11   18 o   2.3415   0.4952   5.9392   2.5197   6.7568   3.3859   4.9245   3.7719   2.4913   0.6665   2.1918   0.7325 0.2994382 0.9903425 
1 1 1    5   11   19 o   2.1935   0.5394   5.1121   2.8369   6.3882   3.1235  -0.9000   6.7796   2.4204   0.6367   1.9666   0.8708 0.4538306 1.078733 
1 1 1    5   11   20 o   2.5123   0.6231   6.4039   4.0800   8.8836   5.1444   2.2000   6.6983   2.8287   0.8447   2.1959   0.9162 0.6328087 1.246204 
1 1 1    5   11   21 o   2.8276   0.5381   8.3439   3.0624   11.366   5.0111   6.5427   3.8690   3.1974   0.7886   2.4577   0.7323 0.7396941 1.076111 
1 1 1    5   11   22 o   2.6508   0.7328   6.5146   5.6576   7.8000   7.9564   5.2000   8.0465   2.7621   1.0471   2.5395   1.0255 0.2225790 1.465608 
1 1 1    5   11   23 o   1.9775   0.5669   3.1708   3.4562   3.7407   4.3682   2.2168   5.6519   1.9907   0.7705   1.9642   0.8319 0.2646697E-01 1.133853 
1 1 1    5   11   24 o   2.3146   0.6603   5.8874   4.9471   8.6000   6.2932   1.5000   8.0036   2.5624   0.9390   2.0669   0.9286 0.4954348 1.320612 
1 1 1    5   11   25 o   1.6335   0.4820   1.6594   2.6140   2.5623   3.2154  -0.1000   4.4887   1.6866   0.6587   1.5804   0.7037 0.1062006 0.9639190 
1 1 1    5   11   26 o   2.3007   0.6033   7.1225   3.7093   8.1524   4.2455   3.8000   7.6255   2.4994   0.7718   2.1020   0.9275 0.3973858 1.206593 
1 1 1    5   12    0 o   26.875   0.3637  725.350   19.523  701.400   27.610  749.300   27.610   26.429   0.5228   27.321   0.5057 -0.000000 0.000000 
1 1 1    5   12    1 o   12.091   0.2077  146.394   5.0208  143.847   6.9590  149.160   7.2511   11.982   0.2904   12.200   0.2972 -0.2186689 0.4154992 
1 1 1    5   12    2 o   17.390   0.3207  303.153   11.089  313.400   16.716  295.100   14.818   17.648   0.4736   17.133   0.4324 0.5140514 0.6413276 
1 1 1    5   12    3 o   9.5052   0.2908   89.008   5.4702  106.200   8.4889   76.800   7.1535   10.274   0.4131   8.7370   0.4094 1.536525 0.5816200 
1 1 1    5   12    4 o   11.773   0.2976  139.714   6.9993  145.900   10.195  134.200   9.6263   12.018   0.4242   11.528   0.4175 0.4901390 0.5951802 
1 1 1    5   12    5 o   16.425   0.3341  279.157   10.932  286.900   16.281  272.800   14.753   16.610   0.4901   16.241   0.4542 0.3692284 0.6682110 
1 1 1    5   12    6 o   2.8772   0.4632   6.4929   2.5882   9.1000   4.1249   4.8000   3.3240   3.3016   0.6478   2.4528   0.6621 0.8488026 0.9263455 
1 1 1    5   12    7 o   15.352   0.3243  227.287   9.9411  231.000   14.508  224.000   13.649   15.482   0.4685   15.221   0.4484 0.2604675 0.6485044 
1 1 1    5   12    8 o   12.635   0.2381   79.944   6.0148   81.600   8.6604   78.400   8.3599   12.809   0.3380   12.460   0.3355 0.3491821 0.4762485 
1 1 1    5   12    9 o   1.6844   0.6792   1.5000   3.5238   1.5000   3.5238   0.0000   0.0000   1.6844   0.6792  ?   ?       ?      ? 
1 1 1    5   12   10 o   7.7641   0.2884   61.869   4.3298   56.300   6.9023   65.481   5.5598   7.4614   0.4625   8.0669   0.3446 -0.6054621 0.5767936 
1 1 1    5   12   11 o   4.5524   0.3674   21.757   3.0831   23.179   3.7732   18.900   5.3478   4.7968   0.3933   4.3080   0.6207 0.4888330 0.7348052 
1 1 1    5   12   12 o   2.9792   0.4022   8.8367   2.2235   11.300   3.8300   7.5844   2.7308   3.2732   0.6074   2.6851   0.5273 0.5881059 0.8043722 
1 1 1    5   12   13 o   3.5372   0.2725   12.644   1.9115   13.811   2.9408   11.790   2.5154   3.6741   0.4002   3.4003   0.3699 0.2738411 0.5449509 
1 1 1    5   12   14 o   3.8280   0.2722   15.115   2.0837   14.782   2.9443   15.448   2.9492   3.7846   0.3890   3.8714   0.3809 -0.8675003E-01 0.5444220 
1 1 1    5   12   15 o   2.3318   0.4492   5.4063   2.0860   7.7516   3.5799   4.2007   2.5668   2.6681   0.6714   1.9955   0.5969 0.6726236 0.8983443 
1 1 1    5   12   16 o   5.2117   0.2678   25.239   2.4664   22.966   2.8280   32.460   5.0407   4.7743   0.2962   5.6491   0.4461 -0.8748689 0.5355056 
1 1 1    5   12   17 o   2.5833   0.4234   7.1753   2.1506   8.1829   3.0908   6.2297   2.9943   2.7640   0.5777   2.4025   0.6192 0.3615127 0.8468928 
1 1 1    5   12   18 o   4.1966   0.3430   19.500   2.6535   23.612   3.4271   13.345   4.1928   4.8196   0.3555   3.5736   0.5866 1.246016 0.6859658 
1 1 1    5   12   19 o   2.5030   0.6449   4.6602   3.2046   3.7422   3.4740   9.9000   8.2997   1.9781   0.7012   3.0279   1.0826 -1.049758 1.289847 
1 1 1    5   12   20 o   3.2934   0.5755   12.250   3.7824   13.714   5.0950   10.453   5.6457   3.5333   0.7445   3.0536   0.8777 0.4797184 1.150943 
1 1 1    5   12   21 o   2.7014   0.6453   7.9211   3.6943   8.5443   4.0694   5.0000   8.8101   2.7796   0.7246   2.6231   1.0680 0.1564786 1.290633 
1 1 1    5   12   22 o   2.9487   0.6329   7.9060   3.2212   15.600   8.0457   6.4374   3.5152   3.5071   1.0585   2.3903   0.6942 1.116856 1.265801 
1 1 1    5   12   23 o   2.8559   0.5791   10.569   3.5861   7.9293   5.3537   12.718   4.8296   2.4972   0.8716   3.2146   0.7627 -0.7174349 1.158197 
1 1 1    5   12   24 o   2.4153   0.5641   6.9050   3.0530   8.0518   5.2047   6.3034   3.7696   2.5323   0.8604   2.2983   0.7298 0.2339811 1.128221 
1 1 1    5   12   25 o   2.7690   0.7118   10.690   4.8435   14.500   8.5231   8.8725   5.8863   2.9984   1.0937   2.5397   0.9114 0.4587240 1.423633 
1 1 1    5   13    0 o   7.5127   0.3101   57.748   4.6135   63.000   6.6955   53.000   6.3659   7.8440   0.4297   7.1813   0.4472 -0.000000 0.000000 
1 1 1    5   13    1 o   10.308   0.2992  108.295   6.1676   0.0000   0.0000  108.295   6.1676  ?   ?    10.308   0.2992      ?      ? 
1 1 1    5   13    2 o   11.323   0.2752  134.548   5.6330  146.600   10.645  129.860   6.6387   11.499   0.4629   11.147   0.2978 0.3510571 0.5503904 
1 1 1    5   13    3 o   6.4105   0.2480   32.601   2.9238   39.400   5.5889   30.038   3.4308   7.0134   0.3984   5.8075   0.2954 1.205953 0.4959867 
1 1 1    5   13    4 o   8.9760   0.4166   77.700   7.4780   77.700   7.4780   0.0000   0.0000   8.9760   0.4166  ?   ?       ?      ? 
1 1 1    5   13    5 f   12.558   0.2996  153.014   7.5228  152.100   10.724  153.900   10.556   12.525   0.4281   12.591   0.4192 -0.6574345E-01 0.5991517 
1 1 1    5   13    6 f   15.333   0.3442  211.050   10.554  214.300   14.925  207.800   14.925   15.439   0.4833   15.228   0.4901 0.2119541 0.6883258 
1 1 1    5   13    7 o   8.0139   0.3366   66.137   5.3796   59.600   7.3679   73.600   7.8729   7.5862   0.4856   8.4416   0.4663 -0.8553553 0.6732559 
1 1 1    5   13    8 o   5.4895   0.4830   30.600   5.3032   30.600   5.3032   0.0000   0.0000   5.4895   0.4830  ?   ?       ?      ? 
1 1 1    5   13    9 o   14.604   0.2908  219.628   8.0130  200.800   13.514  229.835   9.9509   14.089   0.4796   15.119   0.3291 -1.029935 0.5816369 
1 1 1    5   13   10 o   6.1616   0.3105   38.529   3.6972   37.500   6.0212   39.152   4.6844   6.0874   0.4946   6.2357   0.3756 -0.1482892 0.6210223 
1 1 1    5   13   11 f   2.4967   0.4406   6.7220   2.2035   7.6176   2.9859   5.6508   3.2653   2.6799   0.5744   2.3135   0.6683 0.3664153 0.8811648 
1 1 1    5   13   12 o   7.5382   0.2065   57.690   3.0647   56.527   4.7437   58.523   4.0150   7.4644   0.3178   7.6120   0.2637 -0.1476407 0.4129446 
1 1 1    5   13   13 o   3.9050   0.3409   15.329   2.6027   20.549   4.1847   12.036   3.3237   4.4277   0.4726   3.3823   0.4913 1.045372 0.6817139 
1 1 1    5   13   14 o   2.5104   0.4410   7.2483   2.4290   10.072   3.0942   2.7128   3.9212   3.1297   0.4943   1.8911   0.7305 1.238595 0.8820635 
1 1 1    5   13   15 o   6.3498   0.3035   39.720   3.2880   43.400   6.8508   38.619   3.7479   6.5099   0.5262   6.1898   0.3028 0.3201580 0.6070638 
1 1 1    5   13   16 o   7.4613   0.2160   56.186   3.2199   56.204   4.6534   56.169   4.4601   7.4610   0.3119   7.4616   0.2989 -0.6160736E-03 0.4319434 
1 1 1    5   13   17 o   5.7351   0.2419   32.748   2.7399   37.347   4.3136   29.638   3.5474   6.0628   0.3557   5.4073   0.3280 0.6554523 0.4838892 
1 1 1    5   13   18 o   6.1972   0.2158   38.552   2.6614   35.797   3.5565   42.059   4.0122   5.9491   0.2989   6.4454   0.3112 -0.4963579 0.4315318 
1 1 1    5   13   19 o   2.0644   0.4732   4.0575   2.2207   6.0904   3.5933   2.8013   2.8247   2.3745   0.7053   1.7543   0.6311 0.6201518 0.9464383 
1 1 1    5   13   20 o   2.7050   0.5936   7.9808   3.4416   8.1228   4.2252   7.7009   5.9327   2.7154   0.7522   2.6947   0.9186 0.2067065E-01 1.187229 
1 1 1    5   13   21 o   2.2860   0.5982   1.9572   3.3004   11.300   7.1215  -0.5981   3.7244   3.0996   1.0051   1.4725   0.6491 1.627054 1.196486 
1 1 1    5   13   22 o   2.1035   0.6192   3.1320   4.3329   1.3500   5.8705   5.2646   6.4219   1.9105   0.8290   2.2966   0.9201 -0.3861176 1.238430 
1 1 1    5   13   23 o   2.7337   0.4444   7.9945   2.6977   15.305   4.1793   2.7733   3.5321   3.7170   0.5622   1.7504   0.6884 1.966636 0.8887955 
1 1 1    5   13   24 o   2.8538   0.6571   9.0547   3.4820   15.200   8.5150   7.8208   3.8156   3.1738   1.0997   2.5338   0.7194 0.6399198 1.314107 
1 1 1    5   13   25 o   1.5590   0.4740   0.6604   2.6918   3.0106   4.1283  -1.0778   3.5504   1.7967   0.7313   1.3213   0.6034 0.4753605 0.9480754 
1 1 1    5   14    0 o   3.2083   0.7845   7.6000   3.4457   7.6000   3.4457   0.0000   0.0000   3.2083   0.7845   3.2083   0.7845 -0.000000 0.000000 
1 1 1    5   14    1 f   10.834   0.2952  115.493   6.3960   0.0000   0.0000  115.493   6.3960  ?   ?    10.834   0.2952      ?      ? 
1 1 1    5   14    2 o   8.7699   0.2658   74.599   4.4235   74.800   7.5923   74.496   5.4427   8.8200   0.4304   8.7197   0.3121 0.1002979 0.5316460 
1 1 1    5   14    3 o   7.7146   0.2675   55.153   3.8066   57.600   6.9968   54.125   4.5368   7.9250   0.4414   7.5042   0.3023 0.4207788 0.5350171 
1 1 1    5   14    4 o   7.9000   0.3468   67.647   5.4620   74.700   8.1128   61.800   7.3870   8.2745   0.4902   7.5255   0.4908 0.7490330 0.6936896 
1 1 1    5   14    5 o   10.225   0.4990  107.600   10.204  107.600   10.204   0.0000   0.0000   10.225   0.4990  ?   ?       ?      ? 
1 1 1    5   14    6 o   14.832   0.3667  223.982   10.876  217.700   15.241  230.500   15.525   14.619   0.5213   15.045   0.5159 -0.4264488 0.7334345 
1 1 1    5   14    7 o   10.095   0.3450  102.724   6.9397  108.300   10.369   98.200   9.3400   10.339   0.5014   9.8518   0.4740 0.4870892 0.6900340 
1 1 1    5   14    8 o   7.5013   0.3351   56.950   5.0163   52.600   7.0941   61.300   7.0941   7.2114   0.4919   7.7913   0.4553 -0.5798979 0.6702195 
1 1 1    5   14    9 o   5.3781   0.3208   28.564   3.2641   31.300   5.7284   27.248   3.9720   5.5561   0.5155   5.2001   0.3819 0.3559656 0.6415585 
1 1 1    5   14   10 o   4.8905   0.4240   24.588   4.1416   25.600   6.0570   23.700   5.6757   4.9828   0.6078   4.7982   0.5914 0.1846333 0.8480649 
1 1 1    5   14   11 o   5.5938   0.3349   31.575   3.6101   35.700   6.1092   29.362   4.4751   5.8453   0.5226   5.3423   0.4188 0.5030699 0.6697017 
1 1 1    5   14   12 o   5.3495   0.3600   28.380   3.6306   35.800   6.5655   25.112   4.3574   5.7893   0.5670   4.9098   0.4438 0.8794999 0.7200363 
1 1 1    5   14   13 o   9.7248   0.1906   95.056   3.6458   97.089   5.7200   93.666   4.7314   9.8051   0.2917   9.6445   0.2453 0.1605930 0.3811153 
1 1 1    5   14   14 o   1.6555   0.4490   1.8948   2.0633   2.6807   3.2212   1.3480   2.6868   1.8009   0.6697   1.5101   0.5983 0.2907783 0.8980414 
1 1 1    5   14   15 o   7.9833   0.2016   64.292   3.2143   62.953   4.6518   65.514   4.4466   7.9017   0.2944   8.0649   0.2757 -0.1631889 0.4032871 
1 1 1    5   14   16 o   4.8894   0.3790   24.940   3.6651   23.188   5.4829   26.355   4.9279   4.7184   0.5810   5.0605   0.4869 -0.3420434 0.7580605 
1 1 1    5   14   17 o   4.1696   0.5393   18.075   4.1538   15.598   5.0756   23.100   7.2283   3.7824   0.6966   4.5567   0.8235 -0.7742703 1.078585 
1 1 1    5   14   18 o   1.7885   0.4990   1.2504   2.6558   4.5097   4.3776  -0.6478   3.3408   2.1778   0.7854   1.3992   0.6158 0.7785641 0.9980530 
1 1 1    5   14   19 o   2.5141   0.6797   5.2402   4.7849   3.3000   6.3994   7.7000   7.2057   2.2624   0.9142   2.7658   1.0061 -0.5034266 1.359417 
1 1 1    5   14   20 o   2.2733   0.5758   4.5298   3.4664   7.9042   5.1524   1.7395   4.6854   2.6722   0.8538   1.8744   0.7728 0.7977695 1.151573 
1 1 1    5   14   21 o   1.7038   0.7757  -1.9119   5.8123   0.0000   0.0000  -1.9119   5.8123  ?   ?    1.7038   0.7757      ?      ? 
1 1 1    5   14   22 o   1.9252   0.5288   3.6903   2.9294   4.5626   4.2208   2.8796   4.0690   2.0350   0.7646   1.8155   0.7306 0.2195139 1.057553 
1 1 1    5   14   23 o   2.0744   0.6226   2.3550   4.8026  -2.9000   7.1955   6.5766   6.4493   1.7697   0.8259   2.3790   0.9319 -0.6093494 1.245176 
1 1 1    5   14   24 o   2.4739   0.6288   8.2837   3.9101   7.8765   6.6382   8.5000   4.8386   2.4176   0.9459   2.5302   0.8289 -0.1125956 1.257692 
1 1 1    5   15    1 o   5.1598   0.3501   27.094   3.5942   31.200   5.2609   23.500   4.9219   5.5291   0.4757   4.7906   0.5137 0.7385464 0.7001655 
1 1 1    5   15    2 f   6.4021   0.3254   41.642   4.1657   41.300   5.8257   42.000   5.9588   6.3759   0.4569   6.4282   0.4635 -0.5233192E-01 0.6507964 
1 1 1    5   15    3 o   8.7867   0.2807   75.329   4.5099   84.600   8.4816   71.674   5.3251   9.1345   0.4643   8.4390   0.3155 0.6954947 0.5613246 
1 1 1    5   15    4 o   5.0602   0.3630   25.432   3.6341   30.300   5.6512   22.000   4.7454   5.4637   0.5172   4.6566   0.5095 0.8070817 0.7259955 
1 1 1    5   15    5 o   4.8401   0.3671   24.101   3.4887   21.400   5.2762   26.200   4.6503   4.5881   0.5750   5.0920   0.4566 -0.5039144 0.7342495 
1 1 1    5   15    6 o   6.6454   0.3511   44.791   4.6530   42.600   6.7273   46.800   6.4425   6.4857   0.5186   6.8050   0.4734 -0.3193498 0.7021713 
1 1 1    5   15    7 o   6.1844   0.3524   38.572   4.3464   36.800   5.8841   40.700   6.4481   6.0302   0.4879   6.3385   0.5086 -0.3082280 0.7048090 
1 1 1    5   15    8 o   9.0386   0.3491   83.234   6.2956   79.200   9.0604   87.000   8.7542   8.8203   0.5136   9.2569   0.4728 -0.4366369 0.6981223 
1 1 1    5   15    9 o   9.9058   0.2689   95.574   4.8899  110.400   9.1818   89.704   5.7773   10.391   0.4418   9.4204   0.3066 0.9708014 0.5377889 
1 1 1    5   15   10 o   5.9474   0.3445   38.750   3.8312   31.000   6.2493   43.417   4.8494   5.3935   0.5793   6.5013   0.3730 -1.107818 0.6890066 
1 1 1    5   15   11 o   3.7829   0.4940   14.032   3.4780   22.800   6.3041   10.195   4.1701   4.5682   0.6900   2.9976   0.7070 1.570554 0.9879342 
1 1 1    5   15   12 o   12.032   0.2526  147.958   5.5989  143.800   10.036  149.838   6.7464   11.875   0.4226   12.189   0.2767 -0.3144121 0.5051107 
1 1 1    5   15   13 o   5.5577   0.4722   31.487   5.2487   0.0000   0.0000   31.487   5.2487  ?   ?    5.5577   0.4722      ?      ? 
1 1 1    5   15   14 o   3.3409   0.3895   10.944   2.4740   15.250   4.1214   8.5178   3.0934   3.8530   0.5348   2.8289   0.5665 1.024072 0.7790782 
1 1 1    5   15   15 o   7.6431   0.2423   59.697   3.5844   57.407   5.7926   61.118   4.5629   7.5090   0.3857   7.7772   0.2934 -0.2681398 0.4845877 
1 1 1    5   15   16 o   4.0847   0.4056   17.390   3.2825   17.316   4.3558   17.487   4.9934   4.0861   0.5330   4.0832   0.6115 0.2901077E-02 0.8111500 
1 1 1    5   15   17 o   2.7424   0.6351   7.9132   3.7174   8.5000   7.1829   7.6986   4.3444   2.8396   1.0080   2.6452   0.7728 0.1943779 1.270144 
1 1 1    5   15   18 o   3.0427   0.4995   10.356   2.9716   8.6636   4.5801   11.587   3.9052   2.8006   0.7857   3.2848   0.6171 -0.4841545 0.9990879 
1 1 1    5   15   19 o   1.8768   0.7949   0.9581   5.1616   0.9581   5.1616   0.0000   0.0000   1.8768   0.7949  ?   ?       ?      ? 
1 1 1    5   15   20 o   3.0509   0.5953   10.890   3.7529   9.9312   5.1598   11.967   5.4684   2.9122   0.8397   3.1897   0.8441 -0.2774279 1.190612 
1 1 1    5   15   21 o   2.0894   0.6566   2.2956   4.8363   2.7980   5.4397   0.4000   10.566   1.9569   0.8217   2.2219   1.0243 -0.2649329 1.313182 
1 1 1    5   15   22 o   1.9426   0.5401   2.8641   2.9286   6.3269   5.2132   1.2674   3.5399   2.3101   0.8533   1.5752   0.6622 0.7349572 1.080159 
1 1 1    5   15   23 o   1.9271   0.5138   2.7500   2.7127   7.3978   4.6893   0.4123   3.3257   2.4177   0.8167   1.4364   0.6236 0.9812932 1.027543 
1 1 1    5   16    0 o   11.922   0.4275  143.300   10.164  143.300   10.164   0.0000   0.0000   11.922   0.4275   11.922   0.4275 -0.000000 0.000000 
1 1 1    5   16    1 o   12.672   0.2643  164.651   6.4196  150.500   10.466  173.187   8.1285   12.214   0.4284   13.130   0.3095 -0.9156704 0.5285372 
1 1 1    5   16    2 f   3.5737   0.3830   12.860   2.7373   0.0000   0.0000   12.860   2.7373  ?   ?    3.5737   0.3830      ?      ? 
1 1 1    5   16    3 o   10.569   0.2991  111.974   6.3005  120.900   9.4026  104.700   8.4879   10.947   0.4294   10.190   0.4165 0.7571745 0.5982231 
1 1 1    5   16    4 f   13.116   0.3175  173.740   8.3297  175.100   11.824  172.400   11.736   13.167   0.4490   13.065   0.4491 0.1019497 0.6350954 
1 1 1    5   16    5 o   2.2637   0.5253   5.1175   2.6896   4.6000   4.5265   5.4000   3.3440   2.2485   0.8000   2.2789   0.6812 -0.3048444E-01 1.050697 
1 1 1    5   16    6 o   7.7960   0.3402   61.941   5.2869   60.500   7.7425   63.200   7.2367   7.7048   0.5024   7.8872   0.4588 -0.1823688 0.6803784 
1 1 1    5   16    7 o   10.294   0.3156  108.289   6.4907  101.800   9.1032  115.000   9.2573   9.9756   0.4563   10.613   0.4361 -0.6373405 0.6311899 
1 1 1    5   16    8 o   5.0217   0.4454   26.615   4.4453   23.800   5.9037   30.300   6.7554   4.7213   0.6252   5.3220   0.6347 -0.6007128 0.8908921 
1 1 1    5   16    9 o   10.423   0.2741  111.806   5.3380  113.200   9.4050  111.144   6.4835   10.412   0.4516   10.434   0.3107 -0.2199745E-01 0.5481937 
1 1 1    5   16   10 o   11.319   0.2441  133.657   5.1264  121.100   8.8938  139.904   6.2734   10.871   0.4091   11.766   0.2666 -0.8955936 0.4882613 
1 1 1    5   16   11 o   11.152   0.2594  124.226   5.4374  131.200   9.5868  120.918   6.6021   11.356   0.4221   10.948   0.3015 0.4082928 0.5187267 
1 1 1    5   16   12 o   13.854   0.2259  194.736   5.8792  190.300   10.184  196.953   7.2003   13.714   0.3713   13.994   0.2573 -0.2804079 0.4517170 
1 1 1    5   16   13 o   7.4547   0.3385   57.011   4.8333   56.200   8.0508   57.468   6.0437   7.3887   0.5448   7.5208   0.4018 -0.1320696 0.6769454 
1 1 1    5   16   14 o   4.5334   0.4474   21.834   3.9677   20.000   6.1196   23.163   5.2115   4.3416   0.7048   4.7253   0.5514 -0.3837528 0.8948699 
1 1 1    5   16   15 o   2.6335   0.5445   8.1086   3.4065   11.305   4.1814   1.8000   5.8740   3.2163   0.6717   2.0508   0.8570 1.165504 1.088904 
1 1 1    5   16   16 o   2.9855   0.5190   9.8518   3.0716   9.8166   4.1941   9.8925   4.5110   2.9852   0.7124   2.9859   0.7550 -0.6198883E-03 1.038002 
1 1 1    5   16   17 o   2.1848   0.6014   3.1773   4.0855  -2.3000   6.6891   6.4363   5.1596   1.8729   0.8445   2.4967   0.8566 -0.6237941 1.202847 
1 1 1    5   16   18 o   3.0365   0.5831   10.380   3.6209   9.8684   5.4946   10.772   4.8142   2.9640   0.8700   3.1090   0.7765 -0.1449521 1.166115 
1 1 1    5   16   19 o   2.2576   0.6207   2.6173   4.4523  -2.9734   6.0939   9.0190   6.5209   1.7062   0.7834   2.8090   0.9630 -1.102859 1.241370 
1 1 1    5   16   20 o   2.4863   0.6897   6.4581   4.6622   9.6000   8.5120   5.1115   5.5725   2.7498   1.0724   2.2227   0.8674 0.5271142 1.379304 
1 1 1    5   16   21 o   2.2515   0.6805   3.7288   4.1308   2.6649   4.4954   9.5000   10.470   1.8368   0.7571   2.6663   1.1309 -0.8295237 1.360919 
1 1 1    5   16   22 o   2.1530   0.6803   0.4465   6.3885   7.3000   8.7704  -7.3000   9.3243   2.5006   1.0463   1.8053   0.8698 0.6952577 1.360603 
1 1 1    5   16   23 o   1.9894   0.5831   4.0267   3.5380   2.0000   7.5292   4.6010   4.0081   1.9904   0.8968   1.9884   0.7455 0.1955509E-02 1.166208 
1 1 1    5   17    0 o   5.2116   0.5194   28.200   5.2904   28.200   5.2904   0.0000   0.0000   5.2116   0.5194   5.2116   0.5194 -0.000000 0.000000 
1 1 1    5   17    1 o   15.246   0.3154  235.710   9.6165  230.100   13.552  241.400   13.648   15.062   0.4499   15.431   0.4422 -0.3690557 0.6308380 
1 1 1    5   17    3 o   14.195   0.2758  203.721   7.8087  197.900   10.610  210.600   11.534   13.979   0.3795   14.411   0.4002 -0.4314518 0.5515145 
1 1 1    5   17    4 o   15.127   0.3768  232.400   11.400  232.400   11.400   0.0000   0.0000   15.127   0.3768  ?   ?       ?      ? 
1 1 1    5   17    5 o   11.381   0.2973  132.024   6.7308  141.300   10.172  124.800   8.9771   11.724   0.4338   11.037   0.4067 0.6876354 0.5946252 
1 1 1    5   17    6 o   9.0418   0.3266   84.708   5.8724   73.000   8.0255   98.200   8.6156   8.3583   0.4801   9.7254   0.4429 -1.367064 0.6532141 
1 1 1    5   17    7 o   7.0906   0.5007   53.000   7.1010   53.000   7.1010   0.0000   0.0000   7.0906   0.5007  ?   ?       ?      ? 
1 1 1    5   17    8 o   3.6909   0.7040   15.100   5.0071   0.0000   0.0000   15.100   5.0071  ?   ?    3.6909   0.7040      ?      ? 
1 1 1    5   17    9 o   16.376   0.1708  273.256   5.1527  261.000   9.2014  278.856   6.2193   16.084   0.2860   16.667   0.1866 -0.5834484 0.3415106 
1 1 1    5   17   10 f   7.2653   0.3406   55.060   4.4626   51.000   8.1794   56.781   5.3250   7.0371   0.5812   7.4936   0.3553 -0.4564905 0.6811690 
1 1 1    5   17   11 o   5.5089   0.3868   33.073   3.8554   26.100   6.6785   36.559   4.7217   5.0120   0.6663   6.0057   0.3931 -0.9937716 0.7735779 
1 1 1    5   17   12 o   6.3832   0.3762   41.687   4.2678   42.600   8.2065   41.349   4.9967   6.3880   0.6423   6.3784   0.3917 0.9624958E-02 0.7523379 
1 1 1    5   17   13 o   6.6981   0.3520   46.226   4.4614   46.400   7.6549   46.136   5.4902   6.6744   0.5735   6.7218   0.4084 -0.4742432E-01 0.7040097 
1 1 1    5   17   14 o   2.6048   0.5822   7.4001   3.3933   7.7398   4.9218   7.0924   4.6848   2.6546   0.8328   2.5551   0.8139 0.9950089E-01 1.164455 
1 1 1    5   17   15 o   2.8036   0.5532   8.9323   3.1626   7.2892   5.5103   9.7395   3.8620   2.6195   0.8853   2.9876   0.6636 -0.3681068 1.106395 
1 1 1    5   17   16 o   3.7095   0.6308   16.151   4.3187   12.800   8.5450   17.300   5.0050   3.3482   1.1018   4.0708   0.6147 -0.7226031 1.261687 
1 1 1    5   17   17 o   3.0021   0.5923   10.112   3.6908   10.297   5.1101   9.9102   5.3365   3.0316   0.8221   2.9726   0.8530 0.5898309E-01 1.184694 
1 1 1    5   17   18 o   2.6069   0.5754   7.5409   3.2317   7.8491   5.4532   7.3741   4.0122   2.6494   0.8806   2.5644   0.7408 0.8499384E-01 1.150716 
1 1 1    5   17   19 o   2.0784   0.5961   2.5433   3.4771   7.3000   6.8228   0.8745   4.0413   2.5237   0.9665   1.6331   0.6979 0.8906488 1.192158 
1 1 1    5   17   20 o   2.2378   0.5963   6.0137   3.7747   1.9000   7.0437   7.6711   4.4709   2.0061   0.8880   2.4696   0.7960 -0.4634686 1.192501 
1 1 1    5   17   21 o   2.4725   0.6750   6.1841   4.2179   11.800   8.4154   4.3000   4.8744   2.8846   1.0805   2.0604   0.8092 0.8242483 1.349927 
1 1 1    5   17   22 o   2.5450   0.7341   9.0619   5.6551   10.800   9.9321   8.2280   6.8791   2.6403   1.1096   2.4496   0.9616 0.1907055 1.468290 
1 1 1    5   18    0 o   16.522   0.3833  277.200   12.649  277.200   12.649   0.0000   0.0000   16.522   0.3833   16.522   0.3833 -0.000000 0.000000 
1 1 1    5   18    1 o   13.388   0.2794  184.665   7.4795  182.600   10.490  186.800   10.667   13.313   0.3940   13.464   0.3962 -0.1500397 0.5587047 
1 1 1    5   18    2 f   7.9861   0.3122   66.500   4.9640   59.500   7.0202   73.500   7.0202   7.5479   0.4650   8.4244   0.4167 -0.8765197 0.6243955 
1 1 1    5   18    3 o   3.9139   0.6483   16.700   5.0745   0.0000   0.0000   16.700   5.0745  ?   ?    3.9139   0.6483      ?      ? 
1 1 1    5   18    4 f   13.421   0.2304  184.186   6.1836  183.500   8.6595  184.900   8.8329   13.398   0.3232   13.444   0.3285 -0.4614353E-01 0.4608067 
1 1 1    5   18    5 o   8.7607   0.4118   79.100   7.2153   79.100   7.2153   0.0000   0.0000   8.7607   0.4118  ?   ?       ?      ? 
1 1 1    5   18    7 o   14.993   0.2064  223.891   6.0768  241.500   9.6961  212.500   7.7985   15.462   0.3135   14.523   0.2685 0.9385262 0.4127874 
1 1 1    5   18    8 o   6.6533   0.3620   45.298   4.8163   45.200   6.7398   45.400   6.8849   6.6475   0.5069   6.6592   0.5170 -0.1172161E-01 0.7240393 
1 1 1    5   18    9 o   20.076   0.1479  395.268   3.9376  417.200   11.240  392.200   4.2040   20.359   0.2761   19.794   0.1062 0.5641308 0.2957791 
1 1 1    5   18   10 f   9.5899   0.3078   93.542   5.8974   96.700   8.5694   90.700   8.1283   9.7416   0.4398   9.4382   0.4306 0.3034134 0.6155285 
1 1 1    5   18   11 o   6.8858   0.3947   48.278   5.4354   0.0000   0.0000   48.278   5.4354  ?   ?    6.8858   0.3947      ?      ? 
1 1 1    5   18   12 o   3.0357   0.6254   10.399   3.7886   9.8000   7.2666   10.622   4.4398   2.9745   1.0166   3.0970   0.7289 -0.1224358 1.250899 
1 1 1    5   18   13 o   2.9385   0.5253   10.630   3.8067  -0.9000   6.7632   15.977   4.6055   1.9659   0.8702   3.9111   0.5888 -1.945189 1.050633 
1 1 1    5   18   14 o   2.7517   0.5299   8.4446   3.8382  -2.5000   6.3112   14.868   4.8351   1.7990   0.8149   3.7045   0.6776 -1.905413 1.059770 
1 1 1    5   18   15 o   2.3475   0.8786   4.9678   5.5621   0.0000   0.0000   4.9678   5.5621  ?   ?    2.3475   0.8786      ?      ? 
1 1 1    5   18   16 o   4.5245   0.4628   22.100   3.8061   33.175   5.6159   12.691   5.1761   5.6735   0.4949   3.3754   0.7821 2.298149 0.9255149 
1 1 1    5   18   17 o   3.7317   0.5608   15.190   4.0229   11.684   5.1837   20.500   6.3790   3.1910   0.8106   4.2724   0.7751 -1.081379 1.121556 
1 1 1    5   18   18 o   1.9486   0.5663   1.9194   3.4717  -0.0779   4.3283   5.5224   5.8134   1.5935   0.7011   2.3037   0.8896 -0.7102668 1.132693 
1 1 1    5   18   19 o   2.4259   0.6399   7.0439   4.8542   11.739   6.0300  -1.6000   8.1823   2.9410   0.9217   1.9107   0.8880 1.030284 1.279862 
1 1 1    5   18   20 o   2.5626   0.7108   5.1320   5.4141   16.500   9.3597  -0.5846   6.6373   3.2914   1.1523   1.8337   0.8326 1.457680 1.421590 
1 1 1    5   18   21 o   2.1168   0.5968   5.0197   3.8467   3.2453   6.1823   6.1405   4.9136   2.0048   0.8601   2.2289   0.8274 -0.2240222 1.193521 
1 1 1    5   19    0 f   16.426   0.2400  271.000   7.8800  271.000   7.8800   0.0000   0.0000   16.426   0.2400   16.426   0.2400 -0.000000 0.000000 
1 1 1    5   19    1 o   9.6769   0.2765   95.362   5.3493   99.300   7.7062   91.700   7.4314   9.8698   0.3904   9.4839   0.3918 0.3858595 0.5530875 
1 1 1    5   19    2 o   11.316   0.2475  130.048   5.5865  127.600   8.1672  132.200   7.6583   11.210   0.3643   11.423   0.3352 -0.2136316 0.4950520 
1 1 1    5   19    3 o   15.620   0.1749  243.290   5.4034  230.800   7.0644  260.900   8.3881   15.147   0.2332   16.093   0.2606 -0.9456244 0.3497125 
1 1 1    5   19    5 o   12.005   0.2582  145.867   6.1975  144.900   8.8443  146.800   8.6868   11.964   0.3696   12.046   0.3606 -0.8173180E-01 0.5163741 
1 1 1    5   19    6 o   9.3928   0.4398   89.700   8.2616   89.700   8.2616   0.0000   0.0000   9.3928   0.4398  ?   ?       ?      ? 
1 1 1    5   19    7 o   13.418   0.2456  181.681   6.5810  168.300   9.1379  196.100   9.4857   12.902   0.3541   13.933   0.3404 -1.030659 0.4912025 
1 1 1    5   19    8 o   2.0913   0.5740   3.1806   3.4413   4.2000   5.0548   2.3000   4.6982   2.2220   0.8364   1.9607   0.7865 0.2613437 1.148073 
1 1 1    5   19    9 o   9.6107   0.3360   94.873   6.4074   93.700   9.6459   95.800   8.5717   9.5416   0.5055   9.6799   0.4428 -0.1383429 0.6719598 
1 1 1    5   19   10 o   14.654   0.2088  219.423   5.7951  209.800   9.8187  224.568   7.1788   14.377   0.3415   14.930   0.2404 -0.5529194 0.4176028 
1 1 1    5   19   11 o   8.1042   0.3364   69.286   4.9258   63.500   8.9611   71.791   5.8965   7.8026   0.5742   8.4058   0.3507 -0.6032052 0.6728827 
1 1 1    5   19   12 o   3.7457   0.5568   16.274   3.7962   13.000   6.8495   17.725   4.5607   3.3596   0.9671   4.1318   0.5519 -0.7722201 1.113506 
1 1 1    5   19   13 o   2.5544   0.8549   6.9000   5.1382   0.0000   0.0000   6.9000   5.1382  ?   ?    2.5544   0.8549      ?      ? 
1 1 1    5   19   14 o   2.6312   0.6957   6.6268   4.8298   4.3000   8.5921   7.7016   5.8398   2.5684   1.0513   2.6940   0.9114 -0.1255283 1.391316 
1 1 1    5   19   15 o   6.0717   0.5027   39.414   6.0771   41.700   8.3973   36.900   8.8060   6.2787   0.6687   5.8647   0.7508 0.4139805 1.005391 
1 1 1    5   19   16 o   3.2041   0.6063   12.045   4.0112   9.8379   5.7767   14.100   5.5740   2.9066   0.9007   3.5015   0.8118 -0.5948551 1.212519 
1 1 1    5   19   17 o   2.4221   0.9256   6.5113   6.2486   0.0000   0.0000   6.5113   6.2486  ?   ?    2.4221   0.9256      ?      ? 
1 1 1    5   19   18 o   3.7152   0.5844   17.189   4.0058   16.609   4.8492   18.434   7.1079   3.7570   0.6699   3.6734   0.9577 0.8357239E-01 1.168717 
1 1 1    5   19   19 o   2.2673   0.6585   4.9889   4.9660   1.2000   7.8282   7.5404   6.4241   2.0581   0.9219   2.4765   0.9404 -0.4184568 1.316908 
1 1 1    5   19   20 f   2.0401   0.5929   3.7974   4.0927  -0.0335   6.4383   6.3950   5.3017   1.8061   0.8200   2.2741   0.8565 -0.4679611 1.185745 
1 1 1    5   20    0 o   22.090   0.1190  488.300   5.2550  488.300   5.2550   0.0000   0.0000   22.090   0.1190   22.090   0.1190 -0.000000 0.000000 
1 1 1    5   20    1 f   16.074   0.1728  257.967   5.4850  270.200   8.5465  249.400   7.1523   16.390   0.2607   15.757   0.2269 0.6323652 0.3456645 
1 1 1    5   20    2 o   10.197   0.2737  105.031   5.5612  108.600   8.2824  102.100   7.5044   10.350   0.4001   10.044   0.3736 0.3057280 0.5474039 
1 1 1    5   20    3 o   20.419   0.1137  417.400   4.6419  417.400   4.6419   0.0000   0.0000   20.419   0.1137  ?   ?       ?      ? 
1 1 1    5   20    4 o   7.3036   0.4448   54.300   6.4977   0.0000   0.0000   54.300   6.4977  ?   ?    7.3036   0.4448      ?      ? 
1 1 1    5   20    5 o   5.5339   0.5063   31.400   5.6039   0.0000   0.0000   31.400   5.6039  ?   ?    5.5339   0.5063      ?      ? 
1 1 1    5   20    6 o   10.976   0.4018  122.600   8.8207  122.600   8.8207   0.0000   0.0000   10.976   0.4018  ?   ?       ?      ? 
1 1 1    5   20    7 f   11.489   0.4350  135.000   9.9946  135.000   9.9946   0.0000   0.0000   11.489   0.4350  ?   ?       ?      ? 
1 1 1    5   20    8 o   4.3308   0.5069   20.302   4.2397   24.100   6.0771   16.700   5.9179   4.7862   0.6348   3.8754   0.7903 0.9108379 1.013719 
1 1 1    5   20    9 o   4.5047   0.5077   20.402   4.3240   29.400   7.2814   15.500   5.3742   5.2599   0.6922   3.7495   0.7429 1.510447 1.015389 
1 1 1    5   20   10 o   3.3122   0.6217   12.179   3.9372   13.000   7.2500   11.836   4.6888   3.3516   1.0032   3.2728   0.7344 0.7874846E-01 1.243306 
1 1 1    5   20   11 o   2.2904   0.6264   3.1121   3.2683   8.0000   7.7923   2.0687   3.6003   2.8223   1.0431   1.7584   0.6939 1.063901 1.252865 
1 1 1    5   20   12 o   8.4400   0.3228   74.350   5.1639   68.300   8.6231   77.733   6.4479   8.1323   0.5302   8.7477   0.3685 -0.6153965 0.6456845 
1 1 1    5   20   13 f   6.2215   0.6061   40.400   7.5420   0.0000   0.0000   40.400   7.5420  ?   ?    6.2215   0.6061      ?      ? 
1 1 1    5   20   14 o   7.0411   0.4484   53.413   5.7968   49.500   10.249   55.254   7.0289   6.7671   0.7573   7.3151   0.4804 -0.5480094 0.8968447 
1 1 1    5   20   15 o   3.6366   0.5950   17.004   4.5106   8.1000   7.3710   22.333   5.7030   2.7142   1.0123   4.5590   0.6255 -1.844889 1.189926 
1 1 1    5   20   16 o   2.3374   0.7033   3.1821   5.8299   9.4000   9.0672  -1.2000   7.6119   2.7431   1.0953   1.9316   0.8827 0.8114784 1.406672 
1 1 1    5   20   17 o   1.9874   0.6482  -0.3993   5.6523   1.2000   9.7859  -1.2000   6.9240   2.1682   0.9945   1.8067   0.8316 0.3614426 1.296311 
1 1 1    5   20   18 o   2.2750   0.6633   5.1695   4.9719   7.1200   6.0472   1.1000   8.7348   2.4241   0.9143   2.1258   0.9611 0.2983935 1.326560 
1 1 1    5   20   19 o   3.0211   0.5811   11.928   3.6168   10.970   5.2409   12.800   4.9977   2.8741   0.8513   3.1680   0.7911 -0.2938254 1.162181 
1 1 1    5   21    0 o   5.4924   0.5782   31.700   6.1908   31.700   6.1908   0.0000   0.0000   5.4924   0.5782   5.4924   0.5782 -0.000000 0.000000 
1 1 1    5   21    1 o   16.155   0.1789  262.945   5.7767  264.500   8.0562  261.300   8.2878   16.206   0.2486   16.104   0.2573 0.1023788 0.3577583 
1 1 1    5   21    2 o   6.7856   0.3567   47.650   4.7994   54.600   6.7874   40.700   6.7874   7.2977   0.4650   6.2734   0.5410 1.024234 0.7133731 
1 1 1    5   21    3 o   11.418   0.4000  132.900   9.1346  132.900   9.1346   0.0000   0.0000   11.418   0.4000  ?   ?       ?      ? 
1 1 1    5   21    4 f   6.2982   0.3748   41.400   4.6548   49.100   6.5828   33.700   6.5828   6.9095   0.4764   5.6869   0.5788 1.222579 0.7496002 
1 1 1    5   21    5 o   9.9793   0.3055  101.930   6.0814  102.900   8.9559  101.100   8.2841   10.015   0.4471   9.9436   0.4166 0.7136917E-01 0.6110975 
1 1 1    5   21    6 o   13.171   0.3709  176.600   9.7703   0.0000   0.0000  176.600   9.7703  ?   ?    13.171   0.3709      ?      ? 
1 1 1    5   21    7 o   4.8505   0.4282   24.515   4.1204   25.600   6.2910   23.700   5.4528   4.9321   0.6378   4.7689   0.5717 0.1631775 0.8564984 
1 1 1    5   21    8 o   10.837   0.2938  120.153   6.3405  118.200   9.3753  121.800   8.6075   10.744   0.4363   10.930   0.3937 -0.1861038 0.5876966 
1 1 1    5   21    9 o   5.7886   0.4326   35.652   4.9035   30.600   7.3519   39.700   6.5812   5.3815   0.6831   6.1957   0.5311 -0.8141680 0.8652583 
1 1 1    5   21   10 o   3.5567   0.5329   8.1937   3.8734   29.800   7.9810   1.5364   4.4302   5.2853   0.7550   1.8282   0.7523 3.457120 1.065862 
1 1 1    5   21   11 o   5.4702   0.5313   31.834   5.7813   32.500   8.6673   31.300   7.7598   5.5051   0.7872   5.4352   0.7138 0.6989813E-01 1.062665 
1 1 1    5   21   12 o   4.9460   0.4506   26.684   4.0450   23.200   7.1562   28.320   4.9035   4.6433   0.7706   5.2488   0.4671 -0.6055036 0.9011203 
1 1 1    5   21   13 o   2.7187   0.7502   7.1500   5.8938   6.9000   8.3351   7.4000   8.3351   2.6968   1.0585   2.7405   1.0633 -0.4369879E-01 1.500345 
1 1 1    5   21   14 o   2.4688   1.0658   3.8000   9.6071   3.8000   9.6071   0.0000   0.0000   2.4688   1.0658  ?   ?       ?      ? 
1 1 1    5   21   15 o   4.5911   0.5806   25.700   4.9641   25.800   8.2582   25.644   6.2117   4.4300   0.9598   4.7522   0.6536 -0.3221340 1.161195 
1 1 1    5   21   16 o   2.3529   0.6986   5.8432   5.6103   3.9000   8.0259   7.7000   7.8454   2.2161   0.9654   2.4897   1.0101 -0.2736464 1.397210 
1 1 1    5   21   17 o   2.8111   0.6190   10.290   5.2596  -6.1000   9.2769   18.054   6.3850   1.8515   0.8856   3.7707   0.8650 -1.919230 1.237947 
1 1 1    5   21   18 o   2.8611   0.7156   12.445   6.0326   2.5000   9.8577   18.400   7.6277   2.1903   1.0022   3.5319   1.0217 -1.341568 1.431181 
1 1 1    5   22    1 o   12.567   0.2497  160.331   6.2732  166.500   9.0393  154.600   8.7128   12.800   0.3531   12.334   0.3532 0.4659681 0.4994160 
1 1 1    5   22    2 o   5.2951   0.4392   29.534   4.6297   26.600   6.5864   32.400   6.5090   5.0198   0.6561   5.5705   0.5842 -0.5507674 0.8784850 
1 1 1    5   22    3 o   4.0023   0.8671   18.100   6.7399   18.100   6.7399   0.0000   0.0000   4.0023   0.8671  ?   ?       ?      ? 
1 1 1    5   22    5 o   10.531   0.2903  113.396   6.1057  107.800   8.7108  118.800   8.5608   10.268   0.4242   10.794   0.3965 -0.5260868 0.5806556 
1 1 1    5   22    6 o   5.5764   0.4534   32.317   5.0286   37.200   7.5377   28.400   6.7503   5.9555   0.6328   5.1972   0.6494 0.7582970 0.9067559 
1 1 1    5   22    8 o   14.357   0.2433  205.857   6.8613  225.000   10.955  193.500   8.8015   14.884   0.3680   13.829   0.3182 1.054106 0.4865119 
1 1 1    5   22    9 o   5.0358   0.5517   27.075   5.5457   28.900   8.1492   25.500   7.5685   5.1912   0.7849   4.8803   0.7754 0.3109584 1.103331 
1 1 1    5   22   10 o   11.924   0.2687  146.048   5.9119  141.400   10.550  148.176   7.1379   11.741   0.4493   12.106   0.2948 -0.3647137 0.5373597 
1 1 1    5   22   11 f   3.4424   0.8169   13.514   5.5396   0.0000   0.0000   13.514   5.5396  ?   ?    3.4424   0.8169      ?      ? 
1 1 1    5   22   12 o   3.2536   0.6902   12.917   4.6790   12.800   8.3137   12.971   5.6606   3.1957   1.0874   3.3116   0.8503 -0.1159167 1.380354 
1 1 1    5   22   13 o   3.0882   0.8012   11.579   4.9912   0.0000   0.0000   11.579   4.9912  ?   ?    3.0882   0.8012      ?      ? 
1 1 1    5   22   14 o   2.6708   0.8252   9.1415   4.8527   0.0000   0.0000   9.1415   4.8527  ?   ?    2.6708   0.8252      ?      ? 
1 1 1    5   22   15 o   2.2202   0.9030   5.0316   6.2900   0.0000   0.0000   5.0316   6.2900  ?   ?    2.2202   0.9030      ?      ? 
1 1 1    5   22   16 o   3.2792   0.8251   17.117   7.0248   13.500   10.883   19.700   9.1975   2.9593   1.1934   3.5991   1.1397 -0.6398027 1.650226 
1 1 1    5   22   17 o   2.1250   0.6838   1.1320   5.7460   9.1000   10.653  -2.1373   6.8237   2.5378   1.1087   1.7123   0.8008 0.8255646 1.367639 
1 1 1    5   23    0 o   3.0815   1.0405   7.1000   5.2335   7.1000   5.2335   0.0000   0.0000   3.0815   1.0405   3.0815   1.0405 -0.000000 0.000000 
1 1 1    5   23    1 o   12.347   0.2662  155.199   6.5632  150.800   9.4495  159.300   9.1227   12.171   0.3882   12.522   0.3643 -0.3515730 0.5323370 
1 1 1    5   23    2 o   16.781   0.1738  282.965   5.7841  288.700   8.7982  278.600   7.6760   16.923   0.2599   16.639   0.2307 0.2845554 0.3475312 
1 1 1    5   23    3 o   6.6869   0.6136   46.700   8.2067   46.700   8.2067   0.0000   0.0000   6.6869   0.6136  ?   ?       ?      ? 
1 1 1    5   23    4 o   14.526   0.3438  213.900   9.9885  213.900   9.9885   0.0000   0.0000   14.526   0.3438  ?   ?       ?      ? 
1 1 1    5   23    6 o   3.9164   0.5948   18.144   4.6968   25.200   6.2977   9.3000   7.0505   4.9026   0.6423   2.9302   1.0013 1.972362 1.189632 
1 1 1    5   23    7 o   16.598   0.2158  279.906   7.0557  271.000   10.865  286.400   9.2780   16.351   0.3322   16.845   0.2754 -0.4935341 0.4315445 
1 1 1    5   23    8 o   2.8081   1.0030   8.4000   7.1222   8.4000   7.1222   0.0000   0.0000   2.8081   1.0030  ?   ?       ?      ? 
1 1 1    5   23    9 f   9.8927   0.3483  101.597   6.8597  102.200   10.208  101.100   9.2628   9.9020   0.5155   9.8835   0.4686 0.1854134E-01 0.6966276 
1 1 1    5   23   10 o   12.492   0.2741  161.923   6.2999  157.600   11.300  163.872   7.5886   12.297   0.4595   12.688   0.2990 -0.3915377 0.5482315 
1 1 1    5   23   11 o   4.2611   0.5778   24.917   4.5090   12.300   7.5248   31.985   5.6321   3.0530   1.0345   5.4693   0.5149 -2.416374 1.155569 
1 1 1    5   23   12 o   3.5485   0.6528   17.621   4.5761   14.100   9.2097   18.775   5.2730   3.0421   1.1321   4.0548   0.6502 -1.012673 1.305565 
1 1 1    5   23   13 f   2.3513   0.6230   6.7595   4.2921   1.0000   7.6734   9.3819   5.1778   2.0114   0.9059   2.6911   0.8554 -0.6796525 1.245980 
1 1 1    5   23   14 o   2.3327   1.0346   3.8000   9.6071   3.8000   9.6071   0.0000   0.0000   2.3327   1.0346  ?   ?       ?      ? 
1 1 1    5   23   15 o   2.6828   0.7040   3.5810   5.6143   23.100   10.001  -5.4000   6.7840   3.7836   1.1872   1.5820   0.7568 2.201563 1.407931 
1 1 1    5   23   16 o   2.5344   0.9756   9.3000   6.9750   0.0000   0.0000   9.3000   6.9750  ?   ?    2.5344   0.9756      ?      ? 
1 1 1    5   24    0 o   6.7426   0.5374   47.100   7.1408   47.100   7.1408   0.0000   0.0000   6.7426   0.5374   6.7426   0.5374 -0.000000 0.000000 
1 1 1    5   24    1 o   14.010   0.2330  198.939   6.5258  194.900   9.2748  202.900   9.1838   13.866   0.3344   14.153   0.3244 -0.2873507 0.4659527 
1 1 1    5   24    2 o   4.6768   0.5454   24.111   4.8077   32.500   6.9236   16.300   6.6812   5.5683   0.6217   3.7854   0.8964 1.782971 1.090849 
1 1 1    5   24    3 o   12.873   0.3750  168.700   9.6554  168.700   9.6554   0.0000   0.0000   12.873   0.3750  ?   ?       ?      ? 
1 1 1    5   24    4 o   16.278   0.2960  268.100   9.6380  268.100   9.6380   0.0000   0.0000   16.278   0.2960  ?   ?       ?      ? 
1 1 1    5   24    5 o   12.619   0.3963  162.900   10.002  162.900   10.002   0.0000   0.0000   12.619   0.3963  ?   ?       ?      ? 
1 1 1    5   24    6 f   10.267   0.3406  108.765   6.8682  112.600   10.849  106.200   8.8723   10.384   0.5224   10.149   0.4371 0.2347355 0.6811390 
1 1 1    5   24    7 o   2.9851   1.0678   10.600   8.0744   10.600   8.0744   0.0000   0.0000   2.9851   1.0678  ?   ?       ?      ? 
1 1 1    5   24    8 o   3.1265   0.7037   12.570   5.4752   5.5000   8.5423   17.500   7.1330   2.5019   1.0385   3.7511   0.9498 -1.249182 1.407366 
1 1 1    5   24    9 o   5.0433   0.6030   30.970   5.7751   29.900   9.0662   31.700   7.4916   4.8208   0.9738   5.2658   0.7113 -0.4449549 1.205971 
1 1 1    5   24   10 o   2.2946   0.6320   6.0923   4.3867   1.8000   7.4957   8.3281   5.4098   2.0459   0.9103   2.5432   0.8768 -0.4972670 1.263913 
1 1 1    5   24   11 o   7.6418   0.4184   69.244   5.4319   56.200   10.236   74.358   6.4088   6.8683   0.7452   8.4154   0.3808 -1.547114 0.8368039 
1 1 1    5   24   12 o   3.8517   0.6303   17.262   4.6062   26.700   8.0716   12.703   5.6092   4.5574   0.9173   3.1460   0.8647 1.411361 1.260625 
1 1 1    5   24   13 o   4.2138   0.6945   23.779   5.3148   24.600   10.402   23.489   6.1828   3.9287   1.2072   4.4988   0.6872 -0.5701182 1.389045 
1 1 1    5   24   14 o   4.6984   0.6231   25.865   5.0273   37.100   10.307   22.357   5.7588   5.0381   1.0566   4.3588   0.6606 0.6793480 1.246141 
1 1 1    5   25    0 o   13.212   0.3830  177.400   10.102  177.400   10.102   0.0000   0.0000   13.212   0.3830   13.212   0.3830 -0.000000 0.000000 
1 1 1    5   25    1 o   18.923   0.0991  357.130   3.3417  364.500   6.4271  354.400   3.9120   19.040   0.1688   18.806   0.1040 0.2338848 0.1982535 
1 1 1    5   25    2 o   13.822   0.2475  195.294   6.8113  200.200   10.168  191.300   9.1740   13.965   0.3640   13.678   0.3353 0.2872200 0.4949498 
1 1 1    5   25    3 o   10.134   0.4568  107.200   9.2592  107.200   9.2592   0.0000   0.0000   10.134   0.4568  ?   ?       ?      ? 
1 1 1    5   25    4 f   6.4050   0.6257   44.700   8.0148   44.700   8.0148   0.0000   0.0000   6.4050   0.6257  ?   ?       ?      ? 
1 1 1    5   25    5 o   7.7791   0.5790   65.800   9.0081   65.800   9.0081   0.0000   0.0000   7.7791   0.5790  ?   ?       ?      ? 
1 1 1    5   25    6 o   9.1135   0.4901   89.000   8.9327   89.000   8.9327   0.0000   0.0000   9.1135   0.4901  ?   ?       ?      ? 
1 1 1    5   25    7 o   4.4160   0.6431   25.143   5.4823   28.400   8.1079   22.400   7.4414   4.7028   0.8947   4.1293   0.9241 0.5734577 1.286280 
1 1 1    5   25    8 o   6.8647   0.4557   51.922   6.1308   66.100   9.9338   43.200   7.7917   7.5769   0.6555   6.1525   0.6332 1.424386 0.9114266 
1 1 1    5   25    9 o   6.0652   0.4868   42.695   5.8622   46.300   8.1348   38.800   8.4554   6.3923   0.6363   5.7380   0.7368 0.6543159 0.9735112 
1 1 1    5   25   10 o   4.4795   0.6342   23.832   5.1001   29.800   9.6269   21.504   6.0133   4.6431   1.0600   4.3159   0.6966 0.3272481 1.268440 
1 1 1    5   25   11 o   5.2942   0.6592   35.883   6.7166   39.900   10.615   33.200   8.6739   5.4141   1.0177   5.1744   0.8381 0.2396355 1.318390 
1 1 1    5   25   12 o   2.4194   0.6885   7.5555   4.7768   7.5000   9.6366   7.5736   5.5001   2.4420   1.0608   2.3968   0.8779 0.4518914E-01 1.376992 
1 1 1    5   25   13 o   1.7770   0.5986  -3.5939   5.8534  -4.2000   8.0115  -2.9000   8.5727   1.7260   0.8248   1.8280   0.8678 -0.1019957 1.197259 
1 1 1    5   26    0 o   15.346   0.3121  239.700   9.5700  239.700   9.5700   0.0000   0.0000   15.346   0.3121   15.346   0.3121 -0.000000 0.000000 
1 1 1    5   26    1 o   7.5433   0.3580   62.050   5.3729   55.300   7.5984   68.800   7.5984   7.0959   0.5354   7.9907   0.4755 -0.8948350 0.7160478 
1 1 1    5   26    2 o   9.2922   0.3477   93.470   6.4542   95.800   9.4087   91.400   8.8702   9.3877   0.5011   9.1968   0.4822 0.1908522 0.6954707 
1 1 1    5   26    4 o   1.9840   0.8946   0.9000   7.5080   0.9000   7.5080   0.0000   0.0000   1.9840   0.8946  ?   ?       ?      ? 
1 1 1    5   26    5 o   5.8387   0.7417   40.400   8.6613   40.400   8.6613   0.0000   0.0000   5.8387   0.7417  ?   ?       ?      ? 
1 1 1    5   26    7 o   12.176   0.4967  159.900   12.097  159.900   12.097   0.0000   0.0000   12.176   0.4967  ?   ?       ?      ? 
1 1 1    5   26    8 o   3.7404   0.6415   21.355   5.1047   10.100   9.7540   25.600   5.9907   2.7226   1.1179   4.7582   0.6295 -2.035621 1.282943 
1 1 1    5   26    9 o   6.1699   0.5357   45.081   6.5205   56.400   9.9967   36.700   8.6023   6.8716   0.7274   5.4682   0.7866 1.403363 1.071349 
1 1 1    5   26   10 o   2.4357   0.9403   8.1000   6.4942   0.0000   0.0000   8.1000   6.4942  ?   ?    2.4357   0.9403      ?      ? 
1 1 1    5   26   11 o   2.8099   0.6755   10.649   5.6071  -0.1000   8.0660   20.700   7.8001   1.9117   0.8861   3.7081   1.0199 -1.796458 1.351050 
1 1 1    5   27    1 o   8.8897   0.3581   85.550   6.3606   89.600   8.9952   81.500   8.9952   9.1175   0.4933   8.6619   0.5192 0.4555817 0.7162048 
1 1 1    5   27    3 o   7.1144   0.5594   55.800   7.9601   55.800   7.9601   0.0000   0.0000   7.1144   0.5594  ?   ?       ?      ? 
1 1 1    5   27    4 o   2.7726   1.0407   10.800   7.8145   10.800   7.8145   0.0000   0.0000   2.7726   1.0407  ?   ?       ?      ? 
1 1 1    5   27    5 o   4.8143   0.7626   28.000   7.3430   28.000   7.3430   0.0000   0.0000   4.8143   0.7626  ?   ?       ?      ? 
1 1 1    5   27    6 o   4.8557   0.7756   29.100   7.5325   29.100   7.5325   0.0000   0.0000   4.8557   0.7756  ?   ?       ?      ? 
1 1 1    5   27    8 o   4.8586   0.6091   30.465   5.6524   34.800   9.1604   27.800   7.1829   4.9976   0.9512   4.7195   0.7610 0.2780404 1.218167 
1 1 1    5   28    1 o   3.4208   0.7069   17.241   5.3077   23.300   7.9198   12.300   7.1512   4.0056   0.9934   2.8360   1.0059 1.169622 1.413772 
1 1 1    5   28    2 o   5.1792   0.5840   34.653   5.8461   39.400   8.3090   30.000   8.2270   5.6625   0.7337   4.6959   0.9088 0.9666214 1.168024 
1 1 1    6    0    0 o   94.299   6.5384  9405.00  1219.51   0.0000   0.0000  9405.00  1219.51   94.299   6.5384   94.299   6.5384 -0.000000 0.000000 
1 1 1    6    0    1 o   3.8237   0.3724   11.950   2.2990   12.300   3.2513   11.600   3.2513   3.8716   0.5135   3.7757   0.5395 -0.000000 0.000000 
1 1 1    6    0    2 o   18.791   0.9311  359.530   34.594  364.800   49.019  354.300   48.829   18.932   1.3089   18.650   1.3244 -0.000000 0.000000 
1 1 1    6    0    3 o   12.234   0.6435  152.500   15.525  160.600   21.956  144.400   21.956   12.571   0.8833   11.897   0.9361 -0.000000 0.000000 
1 1 1    6    0    4 f   57.374   2.7979  3446.29  317.498  3508.10  448.862  3384.40  449.158   57.922   3.9158   56.826   3.9975 -0.000000 0.000000 
1 1 1    6    0    5 o   0.0000   0.3706   19.184   3.0492   19.700   4.3810   18.700   4.2467   0.0000   0.5244   0.0000   0.5237 -0.000000 0.000000 
1 1 1    6    0    6 o   27.669   1.3425  782.506   73.488  789.100  103.879  775.900  103.976   27.790   1.8890   27.548   1.9082 -0.000000 0.000000 
1 1 1    6    0    7 o   5.6744   0.3381   32.552   3.5452   33.900   6.2149   31.901   4.3163   5.7418   0.5530   5.6069   0.3892 -0.000000 0.000000 
1 1 1    6    0    8 f   22.768   0.5276  521.250   23.937  551.400   33.852  491.100   33.852   23.432   0.7239   22.103   0.7679 -0.000000 0.000000 
1 1 1    6    0    9 o   14.115   0.2791  199.999   7.8531  212.034   11.105  187.958   11.107   14.543   0.3824   13.688   0.4065 -0.000000 0.000000 
1 1 1    6    0   10 o   14.367   0.2812  207.035   8.0649  208.579   11.422  205.500   11.389   14.421   0.3967   14.313   0.3985 -0.000000 0.000000 
1 1 1    6    0   11 f   2.5292   0.4692   4.1282   1.5969   7.4000   2.9719   2.8001   1.8935   3.0919   0.6950   1.9665   0.6305 -0.000000 0.000000 
1 1 1    6    0   12 o   5.2447   0.2314   27.845   2.3924   31.809   3.4756   24.276   3.2982   5.6060   0.3122   4.8834   0.3415 -0.000000 0.000000 
1 1 1    6    0   13 f   10.009   0.2609   98.648   4.9379  101.200   8.5033   97.350   6.0653   10.121   0.4218   9.8977   0.3071 -0.000000 0.000000 
1 1 1    6    0   14 o   3.9748   0.2582   16.549   2.0023   16.200   2.9576   16.845   2.7205   3.9253   0.3853   4.0244   0.3438 -0.000000 0.000000 
1 1 1    6    0   15 o   5.9689   0.2396   36.005   2.8346   38.990   4.1066   33.289   3.9175   6.2082   0.3329   5.7296   0.3447 -0.000000 0.000000 
1 1 1    6    0   16 o   1.6119   0.4741   1.1219   1.9692   1.7786   2.4793   0.0000   3.2408   1.7329   0.6701   1.4909   0.6709 -0.000000 0.000000 
1 1 1    6    0   17 o   3.1734   0.6282   8.1092   2.9967   5.6000   4.5054   10.100   4.0132   2.7690   0.9585   3.5779   0.8124 -0.000000 0.000000 
1 1 1    6    0   18 o   3.0031   0.6874   6.8300   3.5083   3.6000   4.7247   10.800   5.2380   2.3344   0.9155   3.6717   1.0256 -0.000000 0.000000 
1 1 1    6    0   19 o   1.5895   0.6666   1.0075   2.7971   0.0000   0.0000   1.0075   2.7971   1.5895   0.6666   1.5895   0.6666 -0.000000 0.000000 
1 1 1    6    0   20 o   2.3155   0.6506   2.8392   3.1284   2.3561   3.6792   4.1000   5.9440   2.0287   0.8026   2.6022   1.0241 -0.000000 0.000000 
1 1 1    6    0   21 o   2.2290   0.7950   3.5059   3.1745   0.0000   0.0000   3.5059   3.1745   2.2290   0.7950   2.2290   0.7950 -0.000000 0.000000 
1 1 1    6    0   22 o   3.4551   1.1632   9.1000   6.5295   9.1000   6.5295   0.0000   0.0000   3.4551   1.1632   3.4551   1.1632 -0.000000 0.000000 
1 1 1    6    0   23 o   1.5994   0.5660  -4.0500   4.1151  -7.3000   5.5558  -0.1000   6.1249   1.2165   0.6773   1.9823   0.9069 -0.000000 0.000000 
1 1 1    6    0   24 o   3.0944   0.8989   7.3686   3.9314   0.0000   0.0000   7.3686   3.9314   3.0944   0.8989   3.0944   0.8989 -0.000000 0.000000 
1 1 1    6    0   25 f   2.9335   0.7039   6.7512   3.3505   6.5000   5.6439   6.8879   4.1635   2.9028   1.0521   2.9643   0.9353 -0.000000 0.000000 
1 1 1    6    0   26 o   2.5191   0.5660   4.9523   3.2127  -2.1883   4.7843   10.816   4.3356   1.4223   0.7178   3.6158   0.8754 -0.000000 0.000000 
1 1 1    6    0   27 o   2.2469   0.6794   2.7293   4.2504   1.0000   5.7578   4.8000   6.3007   1.9468   0.8850   2.5471   1.0312 -0.000000 0.000000 
1 1 1    6    1    0 o   28.959   1.3988  857.000   80.145  867.200  113.342  846.800  113.342   29.138   1.9655   28.780   1.9910 -0.000000 0.000000 
1 1 1    6    1    1 o   35.563   0.9613  1274.44   68.371  1273.89   96.607  1274.99   96.776   35.555   1.3585   35.570   1.3603 -0.1511002E-01 1.922545 
1 1 1    6    1    2 o   29.818   0.9953  895.946   59.324  881.156   82.328  911.920   85.558   29.565   1.3923   30.071   1.4226 -0.5063725 1.990561 
1 1 1    6    1    3 o   7.6226   0.3124   58.127   4.7614   59.450   6.8215   56.869   6.6490   7.7072   0.4425   7.5381   0.4410 0.1691298 0.6247778 
1 1 1    6    1    4 o   5.0080   0.2560   25.085   2.5640   24.442   3.5897   25.754   3.6636   4.9425   0.3631   5.0734   0.3611 -0.1309147 0.5120879 
1 1 1    6    1    5 o   9.2669   0.3583   85.971   6.6399   85.900   9.3752   86.043   9.4053   9.2630   0.5061   9.2707   0.5073 -0.7687569E-02 0.7165256 
1 1 1    6    1    6 o   14.107   0.4971  198.427   13.967  210.450   20.915  188.750   18.764   14.490   0.7217   13.724   0.6836 0.7656612 0.9941099 
1 1 1    6    1    7 f   14.045   0.4531  198.141   12.513  200.363   16.321  194.971   19.489   14.143   0.5770   13.947   0.6987 0.1968870 0.9061429 
1 1 1    6    1    8 o   5.6483   0.2158   31.740   2.4309   34.750   3.5969   29.210   3.2981   5.8934   0.3052   5.4032   0.3052 0.4901881 0.4315911 
1 1 1    6    1    9 o   4.3897   0.1544   19.273   1.3555   19.765   1.9283   18.792   1.9059   4.4451   0.2169   4.3343   0.2199 0.1107707 0.3088446 
1 1 1    6    1   10 f   13.124   0.2453  172.875   6.3356  175.013   8.2819  169.859   9.8375   13.223   0.3132   13.024   0.3777 0.1989260 0.4906120 
1 1 1    6    1   11 o   11.423   0.1796  130.643   4.1016  129.845   5.8272  131.427   5.7744   11.388   0.2558   11.457   0.2520 -0.6936741E-01 0.3591053 
1 1 1    6    1   12 o   1.7988   0.3515   3.4250   1.3084   2.9377   2.0093   3.7838   1.7240   1.7030   0.5318   1.8946   0.4597 -0.1915356 0.7029100 
1 1 1    6    1   13 o   5.1509   0.1653   26.289   1.7005   26.808   2.3615   25.731   2.4508   5.2023   0.2270   5.0996   0.2403 0.1026616 0.3305395 
1 1 1    6    1   14 f   3.6344   0.1958   13.465   1.4208   12.559   2.0034   14.381   2.0153   3.5092   0.2854   3.7596   0.2680 -0.2503345 0.3915516 
1 1 1    6    1   15 o   4.2645   0.2538   19.318   1.9290   16.003   3.4974   20.767   2.3125   3.9797   0.4394   4.5492   0.2542 -0.5694640 0.5076238 
1 1 1    6    1   16 o   4.4613   0.1853   19.767   1.6313   15.621   2.1976   24.854   2.4344   3.9447   0.2786   4.9779   0.2445 -1.033286 0.3706542 
1 1 1    6    1   17 o   4.1449   0.2204   17.802   1.7745   19.743   2.3367   15.158   2.7274   4.4250   0.2640   3.8648   0.3529 0.5601637 0.4407051 
1 1 1    6    1   18 o   3.7354   0.2478   14.058   1.8320   17.229   2.7891   11.652   2.4297   4.1022   0.3400   3.3687   0.3606 0.7335474 0.4955994 
1 1 1    6    1   19 o   3.1016   0.3418   9.6920   2.1046   8.5787   2.7840   11.177   3.2150   2.8972   0.4805   3.3061   0.4862 -0.4088719 0.6835620 
1 1 1    6    1   20 o   2.8894   0.5292   9.2948   2.8694   9.7585   3.3440   8.0000   5.5880   3.0325   0.5723   2.7464   0.8903 0.2861016 1.058433 
1 1 1    6    1   21 o   1.8622   0.4947   3.1103   2.2572  -0.4000   5.4970   3.8222   2.4756   1.8155   0.7947   1.9089   0.5893 -0.9337389E-01 0.9893537 
1 1 1    6    1   22 o   2.2178   0.4444   5.4870   2.3407   8.2068   2.9794   1.1015   3.7832   2.7657   0.5579   1.6699   0.6920 1.095805 0.8888513 
1 1 1    6    1   23 o   3.2568   0.3880   11.189   2.4483   12.877   3.4683   9.5129   3.4565   3.5395   0.4899   2.9740   0.6018 0.5655222 0.7759975 
1 1 1    6    1   24 o   1.9494   0.4609   3.8729   2.0621   3.5620   3.4884   4.0399   2.5566   1.9456   0.7012   1.9532   0.5982 -0.7611036E-02 0.9217032 
1 1 1    6    1   25 o   2.0650   0.5173   4.5244   2.6758   4.2370   3.9140   4.7766   3.6664   2.0329   0.7412   2.0972   0.7219 -0.6436419E-01 1.034668 
1 1 1    6    1   26 o   3.5150   0.7957   15.452   5.4636   15.452   5.4636   0.0000   0.0000   3.5150   0.7957  ?   ?       ?      ? 
1 1 1    6    1   27 o   2.0447   0.5891   3.4694   3.2835   2.6621   3.7375   6.2000   6.8737   1.7566   0.7026   2.3328   0.9458 -0.5762154 1.178169 
1 1 1    6    2    0 o   50.423   2.4415  2640.17  243.512  2582.00  344.279  2698.40  344.476   49.838   3.4934   51.008   3.4117 -0.000000 0.000000 
1 1 1    6    2    1 o   15.831   0.5477  251.072   17.332  246.350   24.046  256.177   25.004   15.676   0.7670   15.985   0.7821 -0.3088198 1.095423 
1 1 1    6    2    2 o   23.603   0.6458  559.057   30.487  558.433   43.077  559.684   43.152   23.590   0.9130   23.616   0.9136 -0.2636337E-01 1.291630 
1 1 1    6    2    3 o   30.565   0.9305  938.541   55.447  929.703   70.754  952.604   89.258   30.404   1.1636   30.727   1.4524 -0.3231602 1.861057 
1 1 1    6    2    4 o   19.362   0.6591  375.387   25.469  389.676   37.495  363.146   34.704   19.702   0.9516   19.022   0.9122 0.6795158 1.318160 
1 1 1    6    2    5 o   33.825   1.1258  1156.92   76.154  1165.16  108.536  1148.93  106.880   33.942   1.5988   33.708   1.5854 0.2339516 2.251571 
1 1 1    6    2    6 o   20.566   0.6966  424.844   28.653  424.775   40.539  424.913   40.505   20.564   0.9857   20.567   0.9847 -0.3444672E-02 1.393263 
1 1 1    6    2    7 o   11.299   0.4157  127.789   9.3888  125.345   13.003  130.451   13.570   11.186   0.5812   11.411   0.5946 -0.2251406 0.8314810 
1 1 1    6    2    8 o   14.421   0.2133  206.353   6.0396  216.762   9.5995  199.533   7.7701   14.718   0.3261   14.123   0.2751 0.5958529 0.4266405 
1 1 1    6    2    9 o   4.9082   0.1650   23.991   1.6020   24.813   2.4717   23.397   2.1035   4.9802   0.2482   4.8362   0.2175 0.1439600 0.3299710 
1 1 1    6    2   10 o   9.3715   0.1812   87.660   3.3519   86.521   4.3875   89.257   5.1946   9.2990   0.2359   9.4440   0.2750 -0.1449299 0.3623396 
1 1 1    6    2   11 o   5.8154   0.1745   34.122   2.0018   35.637   2.6557   32.130   3.0464   5.9667   0.2225   5.6642   0.2689 0.3024726 0.3490568 
1 1 1    6    2   12 o   2.2001   0.3563   5.1551   1.5353   5.5577   2.1466   4.7334   2.1968   2.2917   0.4835   2.1086   0.5234 0.1831417 0.7125560 
1 1 1    6    2   13 f   5.7362   0.1677   32.415   1.9151   34.325   2.8821   30.904   2.5627   5.8885   0.2447   5.5840   0.2295 0.3045044 0.3354827 
1 1 1    6    2   14 o   2.0377   0.3947   4.2404   1.6397   3.1866   2.0772   5.9828   2.6709   1.7391   0.5403   2.3362   0.5754 -0.5971371 0.7893106 
1 1 1    6    2   15 f   3.7942   0.2309   14.412   1.7486   13.371   2.3844   15.624   2.5719   3.6465   0.3269   3.9419   0.3262 -0.2954240 0.4618600 
1 1 1    6    2   16 o   1.9021   0.3914   3.8016   1.5469   4.1079   1.9056   3.2095   2.6492   1.9760   0.4856   1.8281   0.6139 0.1478311 0.7827282 
1 1 1    6    2   17 o   2.3427   0.5127   5.2501   2.4098   7.8000   4.7036   4.3425   2.8060   2.6582   0.8109   2.0271   0.6277 0.6310630 1.025422 
1 1 1    6    2   18 o   2.4317   0.3802   6.5055   1.8566   4.4483   2.6727   8.4237   2.5808   2.0184   0.6103   2.8449   0.4536 -0.8265238 0.7603637 
1 1 1    6    2   19 o   1.8521   0.4113   3.0985   1.8099   5.5179   2.7388   1.2232   2.4114   2.2706   0.5957   1.4337   0.5672 0.8368369 0.8225526 
1 1 1    6    2   20 o   2.1972   0.4562   5.0209   2.0768   4.7556   2.5982   5.4902   3.4560   2.1145   0.5913   2.2799   0.6950 -0.1653900 0.9124829 
1 1 1    6    2   21 o   1.4157   0.4392  -0.8987   2.4717   0.8493   3.3139  -3.0905   3.7107   1.5543   0.6461   1.2770   0.5950 0.2772547 0.8783510 
1 1 1    6    2   22 o   2.3836   0.5603   5.4954   2.6787   5.1926   2.9966   6.7000   5.9763   2.1972   0.6418   2.5701   0.9187 -0.3728907 1.120667 
1 1 1    6    2   23 o   2.1628   0.4783   4.9911   2.3243   5.8273   3.0090   3.7543   3.6597   2.3218   0.6313   2.0037   0.7186 0.3180714 0.9565766 
1 1 1    6    2   24 o   1.5063   0.4336   1.1270   2.0537   1.0669   2.9383   1.1844   2.8715   1.5049   0.6152   1.5077   0.6113 -0.2768278E-02 0.8672796 
1 1 1    6    2   25 o   1.6777   0.5399  -1.5890   3.3565   1.4000   6.8614  -2.5293   3.8484   2.0402   0.8906   1.3153   0.6105 0.7249073 1.079730 
1 1 1    6    2   26 f   2.5607   0.5654   8.2734   3.2304   9.0990   4.4969   7.3931   4.6436   2.6904   0.7863   2.4309   0.8127 0.2595925 1.130817 
1 1 1    6    2   27 o   2.5044   0.4974   7.6259   2.5939   7.4877   3.7055   7.7586   3.6321   2.4786   0.7107   2.5303   0.6960 -0.5168819E-01 0.9947236 
1 1 1    6    3    0 o   9.7686   0.5399   97.580   10.333  109.400   14.657   85.900   14.571   10.381   0.7137   9.1561   0.8103 -0.000000 0.000000 
1 1 1    6    3    1 o   19.953   0.6759  398.979   26.935  387.802   36.937  411.673   39.364   19.656   0.9396   20.249   0.9720 -0.5932789 1.351861 
1 1 1    6    3    2 o   25.470   0.8512  652.719   43.362  653.979   61.460  651.470   61.187   25.494   1.2054   25.446   1.2023 0.4855347E-01 1.702483 
1 1 1    6    3    3 o   40.618   1.2262  1675.10   98.018  1694.56  128.163  1647.68  152.138   40.951   1.5648   40.285   1.8883 0.6657829 2.452409 
1 1 1    6    3    4 o   17.167   0.5387  295.908   18.145  297.864   23.531  293.039   28.497   17.241   0.6824   17.092   0.8336 0.1487732 1.077314 
1 1 1    6    3    5 o   23.250   0.7827  543.313   36.386  553.131   52.276  534.086   50.677   23.453   1.1145   23.047   1.0994 0.4055557 1.565484 
1 1 1    6    3    6 o   10.765   0.3654  116.293   7.7068  117.380   9.9698  114.678   12.148   10.829   0.4603   10.701   0.5677 0.1281738 0.7308497 
1 1 1    6    3    7 o   6.3918   0.3271   40.878   4.1816   40.878   4.1816   0.0000   0.0000   6.3918   0.3271  ?   ?       ?      ? 
1 1 1    6    3    8 o   25.058   0.3073  624.416   15.064  648.471   24.140  609.073   19.279   25.448   0.4743   24.668   0.3908 0.7799034 0.6145333 
1 1 1    6    3    9 f   12.063   0.1959  145.541   4.6762  146.028   7.1643  145.179   6.1723   12.080   0.2965   12.046   0.2562 0.3416443E-01 0.3918740 
1 1 1    6    3   10 o   7.6893   0.1620   59.104   2.4893   57.438   3.4496   60.915   3.5958   7.5764   0.2277   7.8023   0.2304 -0.2259369 0.3239208 
1 1 1    6    3   11 f   3.8111   0.1640   14.517   1.2475   14.148   1.7010   14.947   1.8351   3.7589   0.2263   3.8634   0.2375 -0.1044967 0.3280230 
1 1 1    6    3   12 o   10.389   0.1635  107.794   3.3228  103.218   4.2376  115.099   5.3544   10.116   0.2094   10.662   0.2511 -0.5463524 0.3269789 
1 1 1    6    3   13 o   1.6843   0.3370   2.7950   1.1750   2.8832   1.5279   2.6674   1.8383   1.6961   0.4449   1.6724   0.5062 0.2366245E-01 0.6739290 
1 1 1    6    3   14 o   2.4509   0.2522   6.0999   1.2271   6.1711   1.6438   6.0103   1.8443   2.4692   0.3329   2.4325   0.3791 0.3669143E-01 0.5044904 
1 1 1    6    3   15 o   1.9942   0.3571   4.0364   1.4581   2.6640   1.9488   5.7821   2.1979   1.6395   0.5252   2.3489   0.4839 -0.7094773 0.7141638 
1 1 1    6    3   16 o   1.9150   0.3703   3.6570   1.4800   5.2247   2.2834   2.5211   1.9436   2.2247   0.5221   1.6053   0.5253 0.6194137 0.7406844 
1 1 1    6    3   17 o   2.6992   0.2616   7.4407   1.3950   6.0047   1.9275   9.0204   2.0216   2.4212   0.3980   2.9772   0.3395 -0.5559747 0.5231731 
1 1 1    6    3   18 o   1.9685   0.4232   3.9109   1.7271   3.3284   2.0974   5.1380   3.0440   1.7705   0.5417   2.1664   0.6504 -0.3958369 0.8464867 
1 1 1    6    3   19 o   2.1409   0.4300   4.5315   1.7993   3.9932   2.1391   5.8334   3.3266   1.9428   0.5340   2.3390   0.6742 -0.3961821 0.8600404 
1 1 1    6    3   20 o   2.5387   0.3710   6.9058   1.8478   5.1132   2.6845   8.5199   2.5473   2.1866   0.5971   2.8909   0.4406 -0.7043741 0.7420110 
1 1 1    6    3   21 o   2.7395   0.4492   7.7106   2.2748   6.8612   2.7302   9.6391   4.1139   2.5234   0.5560   2.9556   0.7057 -0.4322143 0.8983960 
1 1 1    6    3   22 o   2.2337   0.6248   5.3886   2.9005   0.0000   0.0000   5.3886   2.9005  ?   ?    2.2337   0.6248      ?      ? 
1 1 1    6    3   23 o   2.1203   0.5825   3.0948   2.7564   2.7588   3.0020   4.9000   6.9590   1.7720   0.6487   2.4686   0.9677 -0.6966740 1.165016 
1 1 1    6    3   24 o   3.2251   0.4717   11.179   3.0072   7.4969   4.0701   15.607   4.4628   2.5947   0.7451   3.8555   0.5788 -1.260796 0.9434555 
1 1 1    6    3   25 o   1.7879   0.5091   2.3093   2.8240   3.4414   4.0284   1.2153   3.9600   1.9213   0.7409   1.6545   0.6983 0.2668281 1.018102 
1 1 1    6    3   26 o   2.0539   0.5371   4.4956   2.8567   3.7111   3.6287   5.7743   4.6327   1.8899   0.7092   2.2180   0.8067 -0.3281180 1.074145 
1 1 1    6    3   27 o   2.1591   0.4964   3.8260   3.2028   10.964   4.5167  -3.3925   4.5421   2.9624   0.7589   1.3559   0.6401 1.606560 0.9928111 
1 1 1    6    4    0 o   17.559   0.8721  313.853   30.281  315.000   42.776  312.700   42.871   17.593   1.2295   17.526   1.2372 -0.000000 0.000000 
1 1 1    6    4    1 o   40.750   1.3534  1686.50  110.301  1682.85  155.541  1690.19  156.442   40.706   1.9105   40.793   1.9175 -0.8639145E-01 2.706838 
1 1 1    6    4    2 f   20.910   0.7059  439.001   29.514  434.088   41.208  444.175   42.290   20.791   0.9910   21.030   1.0055 -0.2388668 1.411779 
1 1 1    6    4    3 o   30.461   1.0128  936.022   61.692  945.395   88.189  927.040   86.331   30.609   1.4406   30.313   1.4240 0.2954693 2.025613 
1 1 1    6    4    4 o   18.950   0.7850  364.798   28.572  375.100   36.014  347.300   46.937   19.330   0.9315   18.570   1.2638 0.7601929 1.570006 
1 1 1    6    4    5 o   22.110   0.7474  490.198   32.988  509.526   48.498  473.556   45.001   22.512   1.0772   21.707   1.0366 0.8048668 1.494899 
1 1 1    6    4    6 o   32.123   1.0718  1043.32   68.839  1057.77   98.725  1029.65   96.037   32.337   1.5265   31.909   1.5048 0.4276428 2.143549 
1 1 1    6    4    7 o   19.210   0.2953  370.637   11.305  349.040   16.378  390.292   15.625   18.673   0.4386   19.747   0.3956 -1.074558 0.5906329 
1 1 1    6    4    8 o   8.8060   0.1734   77.668   3.0316   76.801   4.5610   78.355   4.0577   8.7617   0.2603   8.8503   0.2292 -0.8858871E-01 0.3468387 
1 1 1    6    4    9 f   4.5837   0.1666   21.173   1.5120   19.786   2.2622   22.293   2.0328   4.4469   0.2544   4.7206   0.2153 -0.2736478 0.3332517 
1 1 1    6    4   10 o   16.159   0.2119  261.458   6.8486  260.875   9.6256  262.055   9.7461   16.141   0.2982   16.177   0.3012 -0.3625107E-01 0.4238408 
1 1 1    6    4   11 o   8.7840   0.1641   77.363   2.8316   77.582   3.6794   77.046   4.4344   8.8008   0.2090   8.7671   0.2529 0.3373623E-01 0.3281085 
1 1 1    6    4   12 o   6.1726   0.1460   29.191   1.7885   29.251   2.3715   29.113   2.7235   6.0788   0.1951   6.2665   0.2173 -0.1877551 0.2920143 
1 1 1    6    4   13 o   2.7012   0.2443   7.2169   1.2805   6.5150   2.0263   7.6835   1.6522   2.6008   0.3896   2.8016   0.2949 -0.2008314 0.4885621 
1 1 1    6    4   14 o   2.3741   0.3812   5.9832   1.7631   5.9921   2.3829   5.9724   2.6208   2.3793   0.5156   2.3689   0.5617 0.1039219E-01 0.7624938 
1 1 1    6    4   15 o   1.6501   0.3707   2.7074   1.3747   2.8259   1.9842   2.5980   1.9063   1.6799   0.5291   1.6203   0.5195 0.5953920E-01 0.7414758 
1 1 1    6    4   16 o   3.3189   0.2557   11.118   1.6928   11.194   2.3158   11.032   2.4807   3.3321   0.3475   3.3057   0.3752 0.2640629E-01 0.5114097 
1 1 1    6    4   17 o   2.5027   0.3462   6.6020   1.6970   7.7977   2.4921   5.5680   2.3173   2.7423   0.4544   2.2631   0.5225 0.4792194 0.6924629 
1 1 1    6    4   18 o   3.8092   0.3178   15.432   2.3286   12.487   3.5921   17.567   3.0582   3.4674   0.5180   4.1510   0.3684 -0.6835618 0.6356093 
1 1 1    6    4   19 o   2.6602   0.3702   7.4733   1.8972   7.9130   2.4824   6.8558   2.9418   2.7890   0.4450   2.5314   0.5917 0.2576263 0.7403593 
1 1 1    6    4   20 f   2.5150   0.3929   6.4495   1.9114   9.0243   3.0488   4.7820   2.4535   2.9157   0.5428   2.1143   0.5681 0.8014333 0.7857152 
1 1 1    6    4   21 f   1.8491   0.5117   2.6753   2.5243   3.4179   2.8316  -0.2000   5.5719   1.8580   0.6346   1.8402   0.8029 0.1779187E-01 1.023429 
1 1 1    6    4   22 o   1.7516   0.4580   2.1110   2.3559  -0.9820   3.5342   4.5848   3.1606   1.4091   0.6261   2.0940   0.6686 -0.6848300 0.9160166 
1 1 1    6    4   23 o   2.9741   0.6029   6.8399   3.0439   16.400   7.5883   5.0066   3.3229   3.7691   0.9928   2.1792   0.6844 1.589867 1.205875 
1 1 1    6    4   24 o   2.1147   0.5033   4.6490   2.7417   0.7790   4.6294   6.7397   3.4026   1.7625   0.7499   2.4668   0.6716 -0.7043259 1.006694 
1 1 1    6    4   25 o   1.7789   0.7142   2.5130   3.8792   2.5130   3.8792   0.0000   0.0000   1.7789   0.7142  ?   ?       ?      ? 
1 1 1    6    4   26 o   2.0126   0.6238   1.7402   4.8999   4.0000   6.5163  -1.2000   7.4328   2.1450   0.9000   1.8801   0.8639 0.2648468 1.247537 
1 1 1    6    4   27 o   2.1819   0.5778   3.4570   3.4481  -0.1176   4.1520   11.400   6.1893   1.5138   0.6752   2.8500   0.9377 -1.336245 1.155510 
1 1 1    6    5    0 f   24.444   1.1888  609.745   57.461  628.600   81.166  590.800   81.359   24.837   1.6507   24.051   1.7113 -0.000000 0.000000 
1 1 1    6    5    1 o   17.344   0.5942  301.724   20.611  303.191   29.316  300.291   28.983   17.385   0.8431   17.302   0.8376 0.8301353E-01 1.188433 
1 1 1    6    5    2 o   27.224   0.9080  746.596   49.441  746.948   69.954  746.244   69.886   27.231   1.2845   27.218   1.2838 0.1272774E-01 1.816047 
1 1 1    6    5    3 f   15.465   0.5354  239.552   16.547  234.341   22.845  245.302   23.999   15.289   0.7471   15.641   0.7672 -0.3524065 1.070849 
1 1 1    6    5    4 o   33.495   1.5953  1147.36  106.782  1174.20  154.805  1123.00  147.486   33.858   2.2861   33.132   2.2257 0.7259064 3.190648 
1 1 1    6    5    5 o   20.114   0.8339  410.419   32.014  417.988   39.932  396.800   53.560   20.397   0.9789   19.831   1.3504 0.5655136 1.667845 
1 1 1    6    5    6 o   7.1088   0.3018   50.581   4.2889   52.400   6.0977   48.800   6.0337   7.2354   0.4214   6.9822   0.4321 0.2531347 0.6035321 
1 1 1    6    5    7 o   21.618   0.7278  468.800   31.465   0.0000   0.0000  468.800   31.465  ?   ?    21.618   0.7278      ?      ? 
1 1 1    6    5    8 o   12.754   0.2667  162.868   6.8025  164.823   9.5793  160.879   9.6616   12.832   0.3733   12.677   0.3811 0.1547394 0.5334181 
1 1 1    6    5    9 o   6.4503   0.1879   41.477   2.3139   42.177   3.9233   41.104   2.8653   6.4911   0.3022   6.4095   0.2235 0.8168507E-01 0.3758816 
1 1 1    6    5   10 o   6.3827   0.1805   40.788   2.3043   40.296   3.2383   41.292   3.2798   6.3438   0.2552   6.4217   0.2554 -0.7795429E-01 0.3610499 
1 1 1    6    5   11 f   6.4707   0.1527   42.019   1.9764   42.355   2.7798   41.676   2.8106   6.4971   0.2139   6.4444   0.2181 0.5270243E-01 0.3054801 
1 1 1    6    5   12 o   6.6061   0.1532   43.264   2.0232   41.963   2.8776   44.536   2.8451   6.5090   0.2210   6.7031   0.2122 -0.1940603 0.3064323 
1 1 1    6    5   13 o   3.7270   0.2145   14.891   1.5597   13.163   2.3899   16.173   2.0584   3.5106   0.3404   3.9434   0.2610 -0.4328213 0.4289387 
1 1 1    6    5   14 o   2.9352   0.3192   8.9304   1.7814   9.2801   2.3078   8.4147   2.8021   3.0333   0.3804   2.8371   0.5127 0.1962879 0.6384175 
1 1 1    6    5   15 o   4.8802   0.1769   23.999   1.7156   27.107   2.4223   20.871   2.4301   5.1997   0.2329   4.5607   0.2664 0.6389689 0.3538872 
1 1 1    6    5   16 o   1.9405   0.3502   3.9494   1.3728   3.1894   1.8773   4.8228   2.0126   1.7476   0.5072   2.1334   0.4830 -0.3858018 0.7003879 
1 1 1    6    5   17 o   3.7492   0.2534   14.350   1.7689   14.194   2.1385   14.686   3.1476   3.7352   0.2863   3.7632   0.4182 -0.2790880E-01 0.5068074 
1 1 1    6    5   18 o   2.4521   0.4370   5.3876   2.2397   2.3686   2.7608   11.199   3.8304   1.6749   0.6205   3.2293   0.6155 -1.554349 0.8740517 
1 1 1    6    5   19 o   2.2070   0.5420   3.0357   1.8853   2.5251   1.9763   8.2000   6.2852   1.6040   0.5300   2.8100   0.9455 -1.205991 1.083913 
1 1 1    6    5   20 o   2.3144   0.4771   5.8941   2.5584   8.3593   3.3052   2.2092   4.0410   2.7825   0.6107   1.8463   0.7331 0.9362468 0.9541127 
1 1 1    6    5   21 f   2.1486   0.4987   5.1309   2.7202   7.1000   3.0355  -2.9000   6.1302   2.5565   0.6034   1.7407   0.7941 0.8157264 0.9973543 
1 1 1    6    5   22 o   2.1455   0.4928   4.7818   2.3444   4.4000   4.0954   4.9679   2.8593   2.1378   0.7609   2.1533   0.6263 -0.1546741E-01 0.9855132 
1 1 1    6    5   23 o   2.2153   0.5051   5.2741   2.5777   3.1869   4.4546   6.3249   3.1607   2.0176   0.7788   2.4130   0.6432 -0.3954024 1.010115 
1 1 1    6    5   24 o   2.2131   0.4888   5.1978   2.8348  -0.4000   4.6071   8.6084   3.5961   1.6460   0.7238   2.7802   0.6571 -1.134279 0.9776044 
1 1 1    6    5   25 o   2.7151   0.5606   8.4689   3.3336   13.600   5.3062   5.1231   4.2847   3.3019   0.8097   2.1283   0.7756 1.173571 1.121225 
1 1 1    6    5   26 f   2.2596   0.6109   4.5594   3.1564   9.4000   7.2825   3.4398   3.5025   2.6708   1.0042   1.8483   0.6961 0.8225294 1.221894 
1 1 1    6    5   27 o   1.7872   0.5692   0.3346   3.9466   2.9000   7.1228  -0.8019   4.7409   2.0352   0.8973   1.5391   0.7007 0.4961102 1.138459 
1 1 1    6    6    0 f   24.083   1.1708  591.701   55.781  592.700   78.838  590.700   78.934   24.104   1.6532   24.061   1.6584 -0.000000 0.000000 
1 1 1    6    6    1 f   23.944   0.8034  576.711   38.471  574.127   54.102  579.354   54.715   23.891   1.1323   23.998   1.1400 -0.1075649 1.606746 
1 1 1    6    6    2 o   26.186   1.0836  686.221   52.609  711.800   94.834  674.850   63.230   26.484   1.7904   25.889   1.2212 0.5950146 2.167250 
1 1 1    6    6    3 f   19.861   0.6734  395.853   26.731  404.532   38.657  387.900   37.006   20.069   0.9631   19.654   0.9414 0.4149742 1.346797 
1 1 1    6    6    4 o   4.1216   0.2955   17.362   2.2937   15.900   3.8886   18.141   2.8404   3.9851   0.4879   4.2581   0.3335 -0.2729678 0.5910007 
1 1 1    6    6    5 o   23.308   0.5324  543.468   24.758  564.100   36.564  526.000   33.644   23.713   0.7710   22.902   0.7345 0.8114948 1.064852 
1 1 1    6    6    6 f   22.597   0.4416  517.386   19.403  537.523   24.971  486.700   30.825   23.165   0.5390   22.030   0.6996 1.135090 0.8831576 
1 1 1    6    6    7 o   45.495   0.6647  2081.68   60.446  2108.95   87.239  2056.49   83.831   45.777   0.9529   45.212   0.9271 0.5653000 1.329446 
1 1 1    6    6    8 o   15.837   0.2392  251.054   7.5755  253.482   10.751  248.660   10.676   15.913   0.3378   15.761   0.3387 0.1521244 0.4783608 
1 1 1    6    6    9 o   10.492   0.1865  110.247   3.8848  109.780   5.8530  110.616   5.1938   10.471   0.2795   10.513   0.2470 -0.4114819E-01 0.3730020 
1 1 1    6    6   10 o   4.4576   0.1676   19.828   1.4836   20.562   2.2551   19.268   1.9700   4.5295   0.2489   4.3856   0.2246 0.1439471 0.3352753 
1 1 1    6    6   11 o   14.129   0.1596  206.619   4.5096  212.466   6.4500  201.028   6.3075   14.326   0.2251   13.932   0.2264 0.3935795 0.3192442 
1 1 1    6    6   12 f   9.8776   0.1519   96.780   2.9994   98.006   4.2134   95.519   4.2709   9.9400   0.2119   9.8152   0.2176 0.1247749 0.3037319 
1 1 1    6    6   13 o   3.0410   0.2905   9.1067   1.6344   10.250   3.0094   8.6283   1.9465   3.1625   0.4758   2.9196   0.3333 0.2428310 0.5809491 
1 1 1    6    6   14 f   2.1999   0.3915   4.3878   1.9420   1.0103   2.5389   9.1500   3.0148   1.4385   0.5777   2.9613   0.5284 -1.522789 0.7829427 
1 1 1    6    6   15 o   2.0093   0.3272   3.1093   1.6639  -0.9659   2.1900   8.6738   2.5591   1.0882   0.4875   2.9304   0.4366 -1.842140 0.6544826 
1 1 1    6    6   16 o   2.7633   0.2614   7.7438   1.4396   8.7184   2.0955   6.8728   1.9810   2.9289   0.3577   2.5977   0.3813 0.3312514 0.5228335 
1 1 1    6    6   17 o   2.0112   0.4315   4.5388   1.9803   5.8339   2.5305   2.4926   3.1809   2.3002   0.5562   1.7223   0.6599 0.5778394 0.8629957 
1 1 1    6    6   18 o   2.6642   0.4360   7.4199   2.0370   7.3881   2.3289   7.5236   4.2023   2.6936   0.4323   2.6348   0.7572 0.5886674E-01 0.8719475 
1 1 1    6    6   19 o   2.4042   0.4533   6.5162   2.0605   7.0825   2.3600   4.7003   4.2262   2.5975   0.4717   2.2110   0.7743 0.3864229 0.9066139 
1 1 1    6    6   20 o   3.2601   0.3680   11.080   2.3005   14.163   3.3932   8.4579   3.1297   3.7159   0.4566   2.8044   0.5772 0.9115119 0.7359836 
1 1 1    6    6   21 o   1.9639   0.4536   3.6912   2.1934   1.4727   3.0973   5.9233   3.1067   1.5932   0.6387   2.3346   0.6443 -0.7414016 0.9072457 
1 1 1    6    6   22 o   2.5545   0.5791   6.7883   2.6519   5.3000   7.5951   6.9950   2.8301   2.5596   1.0086   2.5495   0.5694 0.1010847E-01 1.158217 
1 1 1    6    6   23 o   2.4100   0.6433   4.7340   3.3606   4.3790   3.6663   6.6000   8.4056   2.0940   0.7218   2.7259   1.0649 -0.6319022 1.286532 
1 1 1    6    6   24 o   1.7501   0.7261   1.5557   4.1731   1.5557   4.1731   0.0000   0.0000   1.7501   0.7261  ?   ?       ?      ? 
1 1 1    6    6   25 o   2.0227   0.4779   4.5775   2.3681   2.7273   3.3314   6.4672   3.3668   1.7214   0.6710   2.3240   0.6807 -0.6025792 0.9558000 
1 1 1    6    6   26 o   2.1284   0.4876   4.7262   2.5188   2.1281   3.3336   8.1824   3.8450   1.6509   0.6624   2.6060   0.7158 -0.9550215 0.9752402 
1 1 1    6    6   27 o   1.4716   0.4783  -0.9916   2.9217  -0.5226   5.4560  -1.1802   3.4595   1.6443   0.7498   1.2989   0.5941 0.3453398 0.9566115 
1 1 1    6    7    0 f   10.017   0.5517  102.436   10.856   92.500   15.267  112.600   15.441   9.5064   0.8168   10.527   0.7419 -0.000000 0.000000 
1 1 1    6    7    1 o   25.879   0.8657  673.998   44.771  689.500   64.874  659.900   61.864   26.160   1.2399   25.597   1.2084 0.5628757 1.731396 
1 1 1    6    7    2 o   15.431   0.5372  238.796   16.578  238.111   23.380  239.489   23.512   15.409   0.7587   15.453   0.7608 -0.4437447E-01 1.074382 
1 1 1    6    7    3 o   21.879   1.0528  484.157   46.064  487.100   65.629  481.300   64.671   21.944   1.4954   21.815   1.4823 0.1288528 2.105541 
1 1 1    6    7    4 o   6.6247   0.2117   43.850   2.8029   41.759   3.8884   46.111   4.0440   6.4605   0.3009   6.7889   0.2978 -0.3283625 0.4234035 
1 1 1    6    7    5 o   17.857   0.4459  319.592   15.924  322.900   22.724  316.400   22.323   17.948   0.6330   17.767   0.6282 0.1812401 0.8918511 
1 1 1    6    7    6 o   3.8252   0.3728   12.019   2.4618   26.800   4.6905   6.4000   2.8921   5.1731   0.4534   2.4773   0.5918 2.695802 0.7455089 
1 1 1    6    7    7 f   9.5683   0.2346   91.000   4.4687   98.069   6.7312   85.430   5.9755   9.8979   0.3400   9.2386   0.3234 0.6593285 0.4692629 
1 1 1    6    7    8 o   5.9744   0.2071   35.526   2.3904   36.533   3.9514   34.945   3.0019   6.0400   0.3271   5.9089   0.2540 0.1310849 0.4141518 
1 1 1    6    7    9 o   16.995   0.2081  287.945   6.9167  296.700   11.073  282.343   8.8574   17.202   0.3218   16.788   0.2638 0.4140720 0.4161414 
1 1 1    6    7   10 o   3.7341   0.1976   13.721   1.4381   15.521   2.3671   12.667   1.8105   3.9211   0.3018   3.5471   0.2552 0.3740046 0.3952708 
1 1 1    6    7   11 o   10.645   0.1592  112.182   3.3627  112.834   5.0859  111.675   4.4823   10.678   0.2381   10.611   0.2112 0.6692219E-01 0.3183073 
1 1 1    6    7   12 o   12.220   0.1757  157.398   4.2936  159.422   6.1314  155.451   6.0145   12.295   0.2493   12.145   0.2476 0.1497478 0.3513930 
1 1 1    6    7   13 o   8.0747   0.1740   65.488   2.7888   65.758   3.7298   65.146   4.1997   8.0955   0.2304   8.0539   0.2607 0.4160309E-01 0.3479182 
1 1 1    6    7   14 f   5.3195   0.1923   27.989   1.9966   26.640   2.5314   30.211   3.2478   5.1540   0.2456   5.4851   0.2961 -0.3310828 0.3846552 
1 1 1    6    7   15 o   2.8220   0.3261   8.2118   1.7982   7.8516   2.5813   8.5515   2.5065   2.7392   0.4891   2.9048   0.4314 -0.1655662 0.6522148 
1 1 1    6    7   16 f   1.9991   0.3291   4.4139   1.3950   6.4402   1.8975   2.0302   2.0580   2.5059   0.3786   1.4923   0.5385 1.013635 0.6582545 
1 1 1    6    7   17 o   3.3296   0.2730   11.567   1.7786   9.7929   2.6631   12.996   2.3898   3.0851   0.4316   3.5742   0.3343 -0.4891050 0.5459439 
1 1 1    6    7   18 o   4.1722   0.2787   17.656   2.3187   15.918   3.2486   19.460   3.3104   3.9606   0.4101   4.3839   0.3776 -0.4233725 0.5574523 
1 1 1    6    7   19 o   3.8286   0.4017   16.030   2.8377   20.603   3.8865   10.810   4.1529   4.4968   0.4321   3.1605   0.6774 1.336307 0.8034862 
1 1 1    6    7   20 o   2.5931   0.4170   7.2387   2.1040   7.7482   3.1639   6.8348   2.8171   2.6715   0.6061   2.5146   0.5729 0.1569328 0.8340020 
1 1 1    6    7   21 o   2.4951   0.4516   6.3216   2.1148   5.5697   2.5157   8.1334   3.9050   2.2726   0.5577   2.7175   0.7105 -0.4449081 0.9031931 
1 1 1    6    7   22 f   3.2521   0.4605   10.200   2.7058   15.283   5.0589   8.1639   3.2024   3.7528   0.6998   2.7515   0.5989 1.001327 0.9210796 
1 1 1    6    7   23 o   2.5680   0.4835   8.1625   2.6015   2.4000   5.4982   9.8247   2.9529   2.0508   0.8404   3.0853   0.4785 -1.034489 0.9670587 
1 1 1    6    7   24 o   1.8868   0.5659   0.7853   4.0522   4.4715   4.9844  -6.4000   6.9589   2.1478   0.8253   1.6257   0.7746 0.5221447 1.131864 
1 1 1    6    7   25 o   2.1983   0.6636   5.7382   3.1624   5.7382   3.1624   0.0000   0.0000   2.1983   0.6636  ?   ?       ?      ? 
1 1 1    6    7   26 o   1.8860   0.4736   3.6994   2.5003   0.1058   4.0474   5.9172   3.1796   1.5340   0.6764   2.2379   0.6632 -0.7038020 0.9472296 
1 1 1    6    7   27 o   1.4776   0.4608  -0.0573   2.7338  -2.0411   3.8770   1.9045   3.8554   1.3080   0.6090   1.6473   0.6918 -0.3393019 0.9216295 
1 1 1    6    8    0 o   48.083   0.9885  2330.45   94.855  2274.10  134.386  2386.40  133.907   47.497   1.4175   48.669   1.3782 -0.000000 0.000000 
1 1 1    6    8    1 o   1.5502   0.4769   2.4000   1.6229   2.4000   1.6229   0.0000   0.0000   1.5502   0.4769  ?   ?       ?      ? 
1 1 1    6    8    2 o   15.841   0.2900  250.765   9.1714  244.650   12.553  257.767   13.433   15.634   0.4014   16.047   0.4185 -0.4130096 0.5799366 
1 1 1    6    8    3 o   5.9582   0.2590   32.602   2.8230   28.854   3.2970   42.900   5.4644   5.3701   0.3070   6.5464   0.4174 -1.176391 0.5180984 
1 1 1    6    8    4 o   9.8188   0.3320   96.254   6.5079  101.200   9.5704   92.000   8.8759   10.053   0.4760   9.5851   0.4630 0.4674463 0.6640525 
1 1 1    6    8    5 f   24.068   0.4736  580.141   21.413  584.200   37.421  578.164   26.110   24.118   0.7758   24.019   0.5435 0.9823799E-01 0.9472547 
1 1 1    6    8    6 o   28.761   0.6282  832.054   36.085  852.600   52.687  813.900   49.525   29.091   0.9056   28.431   0.8710 0.6599712 1.256443 
1 1 1    6    8    7 o   15.390   0.3540  238.381   10.335  239.997   12.761  235.300   17.620   15.475   0.4123   15.306   0.5756 0.1683521 0.7080377 
1 1 1    6    8    8 o   6.3831   0.2091   40.805   2.6623   41.103   3.9160   40.548   3.6303   6.4044   0.3057   6.3619   0.2853 0.4250574E-01 0.4181835 
1 1 1    6    8    9 o   18.300   0.2104  337.030   7.5395  335.934   11.936  337.758   9.7252   18.264   0.3268   18.336   0.2652 -0.7140923E-01 0.4208339 
1 1 1    6    8   10 o   16.723   0.1965  268.259   6.1396  277.200   10.949  264.159   7.4151   17.019   0.3217   16.428   0.2257 0.5913239 0.3929547 
1 1 1    6    8   11 o   6.4829   0.1856   41.387   2.4032   42.435   3.3319   40.250   3.4697   6.5650   0.2538   6.4008   0.2710 0.1642189 0.3712868 
1 1 1    6    8   12 o   3.2559   0.2155   10.611   1.3868   8.5288   1.8783   13.106   2.0563   2.9057   0.3232   3.6061   0.2851 -0.7003667 0.4309971 
1 1 1    6    8   13 o   7.3151   0.1595   53.640   2.3335   52.849   3.2761   54.453   3.3245   7.2605   0.2256   7.3698   0.2255 -0.1093707 0.3190185 
1 1 1    6    8   14 o   3.8987   0.3002   16.704   2.1320   20.186   2.7187   11.145   3.4358   4.4821   0.3033   3.3153   0.5182 1.166816 0.6003955 
1 1 1    6    8   15 o   4.6477   0.2268   22.465   2.0454   18.490   3.1126   25.486   2.7135   4.2679   0.3647   5.0276   0.2699 -0.7597680 0.4536489 
1 1 1    6    8   16 o   3.0909   0.3847   11.738   2.0708   6.7098   3.5021   14.442   2.5678   2.4288   0.6891   3.7530   0.3421 -1.324141 0.7693116 
1 1 1    6    8   17 o   2.4140   0.4423   6.1657   2.0697   5.9017   2.5424   6.6846   3.5638   2.3456   0.5513   2.4824   0.6919 -0.1367860 0.8846703 
1 1 1    6    8   18 o   3.2625   0.6406   10.662   4.4521   6.2000   5.6912   17.700   7.1471   2.5307   0.8974   3.9943   0.9144 -1.463614 1.281178 
1 1 1    6    8   19 o   2.8697   0.3996   9.3586   2.1845   5.6728   3.3537   12.075   2.8789   2.2988   0.6810   3.4407   0.4184 -1.141874 0.7992738 
1 1 1    6    8   20 o   2.0253   0.5503   1.7456   2.3081   7.4000   6.2977   0.8683   2.4807   2.6640   0.9441   1.3865   0.5659 1.277540 1.100673 
1 1 1    6    8   21 o   2.5092   0.6256   6.8421   3.1288   0.0000   0.0000   6.8421   3.1288  ?   ?    2.5092   0.6256      ?      ? 
1 1 1    6    8   22 o   2.3662   0.5447   3.8409   3.3755  -0.9477   4.3417   11.158   5.3669   1.5766   0.6976   3.1557   0.8367 -1.579127 1.089357 
1 1 1    6    8   23 o   2.4088   0.5676   6.4271   3.5181   0.4000   6.4161   9.0182   4.2069   1.9866   0.8643   2.8310   0.7361 -0.8443981 1.135297 
1 1 1    6    8   24 o   1.8245   0.5202   2.4107   3.0483  -0.2000   4.7435   4.2473   3.9786   1.6351   0.7260   2.0138   0.7452 -0.3787274 1.040349 
1 1 1    6    8   25 f   2.0657   0.4996   5.0128   2.6663   1.5206   4.6981   6.6720   3.2384   1.7553   0.7514   2.3761   0.6586 -0.6207470 0.9991545 
1 1 1    6    8   26 f   1.8836   0.4953   3.4857   2.4684   2.2203   3.1495   5.5005   3.9743   1.6228   0.6463   2.1444   0.7508 -0.5216197 0.9906832 
1 1 1    6    9    0 o   29.132   0.6351  853.310   36.917  874.200   52.322  832.600   52.096   29.489   0.8890   28.774   0.9073 -0.000000 0.000000 
1 1 1    6    9    1 o   29.604   0.4540  878.731   26.880  874.651   37.914  882.854   38.115   29.535   0.6418   29.673   0.6423 -0.1381245 0.9080032 
1 1 1    6    9    2 o   30.622   0.4676  940.323   28.628  931.090   39.880  950.140   41.122   30.468   0.6545   30.776   0.6681 -0.3081665 0.9352194 
1 1 1    6    9    3 o   16.410   0.2973  269.388   9.7473  264.553   13.438  274.757   14.159   16.255   0.4134   16.565   0.4274 -0.3097954 0.5945928 
1 1 1    6    9    4 o   31.418   0.6804  993.745   42.682  976.000   58.462  1014.00   62.461   31.124   0.9392   31.712   0.9848 -0.5883083 1.360841 
1 1 1    6    9    5 o   18.394   0.4486  339.503   16.486  346.500   23.948  333.200   22.729   18.572   0.6447   18.215   0.6239 0.3573151 0.8971806 
1 1 1    6    9    6 o   35.749   0.7707  1300.33   55.036  1286.80   75.827  1315.40   80.006   35.567   1.0660   35.932   1.1133 -0.3654594 1.541345 
1 1 1    6    9    7 o   11.004   0.2947  121.180   6.4675  127.300   9.6028  116.100   8.7496   11.257   0.4265   10.752   0.4069 0.5043507 0.5894731 
1 1 1    6    9    8 o   4.4622   0.3311   20.054   2.9547   20.054   2.9547   0.0000   0.0000   4.4622   0.3311  ?   ?       ?      ? 
1 1 1    6    9    9 o   6.1854   0.2207   34.881   2.7267   36.940   3.8408   32.788   3.8718   6.3510   0.3024   6.0198   0.3216 0.3312168 0.4414179 
1 1 1    6    9   10 o   14.416   0.2008  203.660   5.6489  208.802   9.1079  200.444   7.2014   14.587   0.3122   14.245   0.2528 0.3414860 0.4016939 
1 1 1    6    9   11 o   8.9595   0.1999   81.311   3.3925   80.820   5.8088   81.566   4.1793   8.9224   0.3255   8.9966   0.2323 -0.7421875E-01 0.3998935 
1 1 1    6    9   12 o   13.251   0.1896  176.586   4.9728  174.173   7.5701  178.418   6.5954   13.167   0.2875   13.335   0.2473 -0.1673727 0.3791932 
1 1 1    6    9   13 o   5.6281   0.1956   31.806   2.1484   31.856   2.7540   31.728   3.4337   5.6360   0.2443   5.6202   0.3055 0.1583958E-01 0.3911651 
1 1 1    6    9   14 o   3.7985   0.2391   14.599   1.8105   15.858   2.5481   13.317   2.5728   3.9659   0.3213   3.6311   0.3543 0.3348212 0.4782338 
1 1 1    6    9   15 o   1.9143   0.4556   3.3316   2.0187   5.5733   3.4469   2.1614   2.4904   2.2486   0.6956   1.5801   0.5886 0.6685294 0.9111817 
1 1 1    6    9   16 o   4.7636   0.2184   23.381   2.0418   20.842   3.0972   25.332   2.7153   4.5233   0.3424   5.0039   0.2713 -0.4805913 0.4368383 
1 1 1    6    9   17 o   2.4561   0.3961   6.3253   1.9290   8.7161   2.8701   4.3556   2.6052   2.8769   0.5179   2.0354   0.5995 0.8415301 0.7922084 
1 1 1    6    9   18 o   1.7593   0.5091   1.5810   2.7606   3.0761   3.0971  -4.2000   6.0900   1.8429   0.6611   1.6758   0.7744 0.1670386 1.018161 
1 1 1    6    9   19 o   4.3192   0.2555   18.937   2.2048   19.596   3.2054   18.345   3.0374   4.3897   0.3651   4.2488   0.3574 0.1409678 0.5109453 
1 1 1    6    9   20 o   2.8027   0.4379   8.6967   2.4269   6.4796   3.7076   10.359   3.2101   2.4383   0.7143   3.1671   0.5068 -0.7288339 0.8758414 
1 1 1    6    9   21 o   2.4220   0.4678   6.3720   2.3294   6.3327   3.3334   6.4095   3.2565   2.4150   0.6678   2.4291   0.6552 -0.1409435E-01 0.9355475 
1 1 1    6    9   22 o   3.5960   0.6121   12.873   4.0141   10.307   4.6991   19.800   7.7207   3.0416   0.7713   4.1503   0.9506 -1.108647 1.224159 
1 1 1    6    9   23 o   2.5186   0.5710   7.2778   3.1625   6.0931   5.7904   7.7815   3.7753   2.4192   0.8982   2.6179   0.7052 -0.1987193 1.141983 
1 1 1    6    9   24 o   2.3589   0.5474   3.8207   3.5734  -2.3434   4.5183   14.116   5.8393   1.4240   0.6612   3.2939   0.8725 -1.869848 1.094709 
1 1 1    6    9   25 f   2.1308   0.6103   4.4381   3.5596   2.7000   8.3175   4.8279   3.9385   2.1869   0.9666   2.0746   0.7454 0.1123226 1.220633 
1 1 1    6    9   26 o   1.5386   0.5123  -2.9802   4.0461  -2.1746   5.3280  -4.0778   6.2188   1.5302   0.7129   1.5470   0.7358 -0.1681089E-01 1.024512 
1 1 1    6   10    0 o   10.867   0.3471  118.937   7.5084  120.600   10.659  117.300   10.578   10.943   0.4893   10.791   0.4925 -0.000000 0.000000 
1 1 1    6   10    1 o   48.966   0.7089  2415.56   69.195  2480.82  102.684  2361.28   93.651   49.555   1.0361   48.377   0.9679 1.177479 1.417853 
1 1 1    6   10    2 o   3.9466   0.2257   15.592   1.7818   15.545   2.5280   15.639   2.5117   3.9406   0.3208   3.9526   0.3177 -0.1199484E-01 0.4514906 
1 1 1    6   10    3 f   33.480   0.5022  1125.03   33.521  1160.08   49.720  1095.82   45.386   33.950   0.7322   33.009   0.6875 0.9411163 1.004393 
1 1 1    6   10    4 o   11.247   0.3533  126.724   7.9476   0.0000   0.0000  126.724   7.9476  ?   ?    11.247   0.3533      ?      ? 
1 1 1    6   10    5 o   26.932   0.5273  732.459   26.565  735.900   46.736  730.816   32.288   26.926   0.8679   26.937   0.5993 -0.1126289E-01 1.054683 
1 1 1    6   10    6 f   4.7333   0.3391   22.473   3.1949   21.500   4.2783   23.700   4.8038   4.6193   0.4631   4.8472   0.4955 -0.2279310 0.6782277 
1 1 1    6   10    7 o   6.6042   0.3076   44.088   4.0433   40.700   5.4028   48.400   6.0959   6.3204   0.4274   6.8879   0.4425 -0.5674233 0.6152170 
1 1 1    6   10    8 o   13.133   0.2945  159.323   7.7141  155.300   10.470  164.100   11.409   12.923   0.4051   13.342   0.4276 -0.4185562 0.5889857 
1 1 1    6   10    9 o   9.0712   0.2726   78.628   4.5238   76.818   5.3619   83.100   8.4270   8.8425   0.3032   9.2999   0.4531 -0.4574375 0.5451553 
1 1 1    6   10   10 o   3.2740   0.6695   11.900   4.2363   11.900   4.2363   0.0000   0.0000   3.2740   0.6695  ?   ?       ?      ? 
1 1 1    6   10   11 o   3.6091   0.3547   12.739   2.4951   15.400   4.1314   11.211   3.1304   3.8918   0.5308   3.3265   0.4705 0.5653358 0.7093188 
1 1 1    6   10   12 o   3.7005   0.2525   13.608   1.7804   14.326   3.0537   13.239   2.1915   3.7703   0.4050   3.6307   0.3018 0.1396589 0.5050499 
1 1 1    6   10   13 o   2.0720   0.3684   5.1825   1.5478   1.5583   3.1277   6.3578   1.7812   1.6323   0.6459   2.5117   0.3546 -0.8794297 0.7368597 
1 1 1    6   10   14 o   2.8655   0.2880   8.4039   1.6486   7.9149   2.3160   8.9062   2.3472   2.7795   0.4166   2.9515   0.3976 -0.1720779 0.5759152 
1 1 1    6   10   15 o   1.9754   0.4781   4.0525   2.3148   5.0647   3.1918   2.9294   3.3620   2.1428   0.6704   1.8081   0.6818 0.3346756 0.9561931 
1 1 1    6   10   16 o   3.0910   0.4204   10.288   2.4796   9.0833   3.8962   11.108   3.2147   2.8897   0.6847   3.2923   0.4882 -0.4025416 0.8408982 
1 1 1    6   10   17 o   2.2410   0.4603   4.0876   2.1608   8.9687   3.9933   2.0667   2.5695   2.8793   0.7002   1.6028   0.5977 1.276435 0.9206201 
1 1 1    6   10   18 o   1.7939   0.3952   2.7489   1.8054   5.7305   2.6130   0.0256   2.4973   2.3076   0.5696   1.2802   0.5479 1.027405 0.7903503 
1 1 1    6   10   19 o   4.6710   0.2553   22.621   2.3365   26.178   3.1928   18.519   3.4285   5.0837   0.3140   4.2584   0.4026 0.8253193 0.5105479 
1 1 1    6   10   20 o   1.7741   0.4745   2.3281   2.4776  -1.0757   4.1802   4.1713   3.0762   1.5328   0.6810   2.0155   0.6610 -0.4826989 0.9490218 
1 1 1    6   10   21 o   3.9123   0.4682   15.120   3.4603   11.064   4.3039   22.534   5.8193   3.1824   0.6956   4.6422   0.6268 -1.459790 0.9363428 
1 1 1    6   10   22 o   2.4205   0.5032   6.5936   2.9259   9.7302   3.7373   1.6267   4.7029   2.9784   0.6460   1.8626   0.7716 1.115833 1.006346 
1 1 1    6   10   23 o   2.9432   0.4549   8.6769   2.7139   4.5113   3.3914   16.094   4.5255   2.0365   0.6945   3.8500   0.5877 -1.813520 0.9098021 
1 1 1    6   10   24 o   1.9113   0.4811   4.0271   2.4483   1.6456   3.9493   5.5136   3.1201   1.6633   0.6994   2.1593   0.6608 -0.4959344 0.9621669 
1 1 1    6   10   25 o   1.8534   0.5330   2.4654   2.9320   4.7784   5.1622   1.3639   3.5624   2.1215   0.8329   1.5852   0.6653 0.5363095 1.066005 
1 1 1    6   10   26 o   1.8476   0.5051   3.6286   2.6328   4.0365   4.0055   3.3185   3.4934   1.9115   0.7384   1.7837   0.6894 0.1277567 1.010161 
1 1 1    6   11    0 f   21.707   0.5100  474.875   22.085  472.500   31.075  477.300   31.394   21.653   0.7194   21.762   0.7231 -0.000000 0.000000 
1 1 1    6   11    1 o   26.006   0.4112  679.706   21.356  694.400   31.145  666.665   29.341   26.268   0.5928   25.744   0.5699 0.5237236 0.8223110 
1 1 1    6   11    2 o   22.107   0.3647  489.509   16.059  510.450   23.994  472.516   21.614   22.530   0.5325   21.684   0.4984 0.8457432 0.7293472 
1 1 1    6   11    3 o   12.207   0.2616  149.803   6.0042  148.700   10.431  150.349   7.3425   12.166   0.4287   12.248   0.2997 -0.8178520E-01 0.5231038 
1 1 1    6   11    4 o   16.036   0.2830  255.581   8.1931  265.900   15.490  251.572   9.6541   16.238   0.4770   15.834   0.3049 0.4042816 0.5660734 
1 1 1    6   11    5 o   7.5588   0.2924   57.491   4.4198   0.0000   0.0000   57.491   4.4198  ?   ?    7.5588   0.2924      ?      ? 
1 1 1    6   11    6 o   18.564   0.3633  402.281   13.488  405.500   19.133  399.100   19.019   18.641   0.5132   18.487   0.5144 0.1537132 0.7266095 
1 1 1    6   11    7 f   8.0905   0.2993   62.840   4.8214   59.000   6.4510   67.700   7.2568   7.8058   0.4132   8.3752   0.4332 -0.5693440 0.5986988 
1 1 1    6   11    8 o   6.8166   0.3281   44.354   4.4494   49.000   6.2245   39.500   6.3627   7.1612   0.4346   6.4719   0.4916 0.6893167 0.6561322 
1 1 1    6   11    9 o   8.6313   0.3356   76.950   5.7913   79.600   8.1902   74.300   8.1902   8.7848   0.4662   8.4778   0.4830 0.3070211 0.6712885 
1 1 1    6   11   10 o   10.821   0.2454  117.935   5.3067  117.824   7.3650  118.055   7.6530   10.817   0.3404   10.825   0.3535 -0.7694244E-02 0.4907541 
1 1 1    6   11   11 o   5.4648   0.2328   30.699   2.4408   27.403   3.9433   32.747   3.1077   5.2171   0.3779   5.7124   0.2720 -0.4953346 0.4656378 
1 1 1    6   11   12 o   3.2993   0.4756   12.476   2.2746   9.6000   5.6892   13.023   2.4815   3.0020   0.8864   3.5965   0.3450 -0.5945091 0.9511706 
1 1 1    6   11   13 f   1.2870   0.4258  -2.8796   2.3932  -3.1000   2.8115  -2.3000   4.5598   1.0614   0.5018   1.5126   0.6880 -0.4511914 0.8516066 
1 1 1    6   11   14 o   4.6956   0.2386   22.610   2.2387   21.781   3.1924   23.413   3.1403   4.6078   0.3464   4.7834   0.3282 -0.1756506 0.4772247 
1 1 1    6   11   15 f   5.7797   0.2213   33.826   2.5231   33.724   3.8964   33.899   3.3111   5.7664   0.3379   5.7930   0.2858 -0.2654696E-01 0.4425127 
1 1 1    6   11   16 o   4.1868   0.2476   17.574   2.0574   18.830   3.1473   16.638   2.7187   4.3144   0.3647   4.0592   0.3349 0.2552013 0.4951651 
1 1 1    6   11   17 o   2.5191   0.4625   6.8001   2.3241   6.4902   3.0307   7.2423   3.6209   2.4541   0.6179   2.5842   0.6883 -0.1300757 0.9249343 
1 1 1    6   11   18 o   3.1502   0.5034   11.351   3.2054   14.660   4.2514   6.9908   4.8793   3.7523   0.5665   2.5481   0.8323 1.204180 1.006798 
1 1 1    6   11   19 f   2.3299   0.6241   4.2532   3.8390   7.2000   6.6146   2.7564   4.7143   2.6636   0.9647   1.9961   0.7920 0.6675131 1.248209 
1 1 1    6   11   20 o   4.1225   0.4690   14.608   3.3559   11.174   3.8026   26.700   7.1365   3.2251   0.6119   5.0198   0.7108 -1.794771 0.9379324 
1 1 1    6   11   21 f   2.4881   0.6591   5.7592   4.4369   6.4000   6.2307   5.1000   6.3197   2.5543   0.9346   2.4220   0.9296 0.1323154 1.318176 
1 1 1    6   11   22 o   2.1682   0.4696   5.1485   2.2850   3.6985   3.3380   6.4271   3.1345   1.9326   0.6870   2.4038   0.6405 -0.4711447 0.9392666 
1 1 1    6   11   23 o   2.3702   0.6424   6.7291   4.2651   3.3000   8.2021   8.0000   4.9933   2.2137   0.9698   2.5267   0.8428 -0.3129945 1.284834 
1 1 1    6   11   24 o   2.2840   0.5704   6.3961   3.6859  -2.1000   7.5896   9.0184   4.2165   1.8520   0.8588   2.7159   0.7510 -0.8638989 1.140895 
1 1 1    6   11   25 o   1.4847   0.6766  -1.0302   4.4343   0.0000   0.0000  -1.0302   4.4343  ?   ?    1.4847   0.6766      ?      ? 
1 1 1    6   12    0 o   11.169   0.2930  125.878   6.5231  128.500   9.2644  123.300   9.1863   11.286   0.4117   11.053   0.4169 -0.000000 0.000000 
1 1 1    6   12    1 o   13.831   0.2575  195.427   6.8163  202.053   8.5672  184.000   11.252   14.173   0.3022   13.489   0.4171 0.6836967 0.5150690 
1 1 1    6   12    2 f   5.8466   0.2732   35.720   2.9439   37.680   3.5908   31.700   5.1415   6.1151   0.2936   5.5780   0.4609 0.5370932 0.5464451 
1 1 1    6   12    3 o   15.022   0.2827  229.179   7.6775  239.800   14.451  225.002   9.0622   15.171   0.4763   14.873   0.3046 0.2980461 0.5653711 
1 1 1    6   12    4 f   0.8911   0.4307   11.876   1.9965   12.100   3.8570   11.794   2.3334  ?   ?    0.8911   0.4307      ?      ? 
1 1 1    6   12    5 o   7.1967   0.2581   50.187   3.4353   51.000   6.2188   49.830   4.1212   7.2748   0.4274   7.1186   0.2895 0.1562543 0.5162144 
1 1 1    6   12    6 o   8.2619   0.3139   65.460   5.1693   72.900   7.6476   59.200   7.0145   8.6890   0.4401   7.8349   0.4476 0.8540564 0.6277343 
1 1 1    6   12    7 f   1.9003   0.6137   5.2000   2.6568   5.2000   2.6568   0.0000   0.0000   1.9003   0.6137  ?   ?       ?      ? 
1 1 1    6   12    8 f   6.8468   0.3403   47.395   4.6263   43.600   6.1083   52.500   7.0851   6.5334   0.4675   7.1603   0.4947 -0.6268663 0.6806643 
1 1 1    6   12    9 o   8.0519   0.3280   65.461   5.2741   70.700   7.6435   60.700   7.2867   8.3601   0.4571   7.7437   0.4705 0.6163926 0.6560011 
1 1 1    6   12   10 o   1.5091   0.5992   1.2505   2.6996   0.0000   0.0000   1.2505   2.6996  ?   ?    1.5091   0.5992      ?      ? 
1 1 1    6   12   11 f   4.6083   0.2955   21.509   2.7142   22.447   3.7436   20.470   3.9409   4.7167   0.3969   4.4998   0.4379 0.2168226 0.5909653 
1 1 1    6   12   12 o   2.4749   0.4559   6.8573   2.3925   9.1345   3.1750   3.8653   3.6393   2.9276   0.5627   2.0221   0.7175 0.9054585 0.9118662 
1 1 1    6   12   13 o   7.6625   0.2227   60.873   3.2945   56.001   5.2837   63.972   4.2140   7.3851   0.3577   7.9399   0.2654 -0.5548482 0.4454125 
1 1 1    6   12   14 o   1.9924   0.5309   2.5792   2.8723   0.6550   3.5720   6.1000   4.8317   1.5751   0.6639   2.4096   0.8288 -0.8344640 1.061885 
1 1 1    6   12   15 o   7.2114   0.1855   52.363   2.6507   52.063   4.0291   52.592   3.5195   7.1900   0.2802   7.2327   0.2433 -0.4274607E-01 0.3710847 
1 1 1    6   12   16 o   2.5906   0.4497   7.3292   2.3907   4.6157   3.4478   9.8421   3.3179   2.1329   0.6998   3.0483   0.5650 -0.9153728 0.8994168 
1 1 1    6   12   17 f   2.5346   0.4993   7.2595   2.5699   8.0238   3.0935   5.5572   4.6168   2.7289   0.5844   2.3404   0.8098 0.3884616 0.9986894 
1 1 1    6   12   18 o   3.3467   0.6011   11.629   4.5759   22.100   6.8970   3.3953   6.1159   4.4661   0.8016   2.2274   0.8959 2.238744 1.202188 
1 1 1    6   12   19 o   3.3591   0.5184   12.420   3.4919   8.3667   4.9408   16.465   4.9356   2.7526   0.8292   3.9656   0.6223 -1.212941 1.036719 
1 1 1    6   12   20 o   2.4527   0.5106   6.5670   2.7015   7.5556   3.6412   5.3564   4.0292   2.6294   0.6854   2.2759   0.7569 0.3534796 1.021151 
1 1 1    6   12   21 o   2.7172   0.6131   7.3827   4.0591   13.000   6.0668   2.8302   5.4616   3.3523   0.8900   2.0822   0.8434 1.270075 1.226160 
1 1 1    6   12   22 o   2.5663   0.4469   8.4576   2.7936   12.550   3.4019  -0.0174   4.8955   3.4415   0.4942   1.6911   0.7448 1.750385 0.8938956 
1 1 1    6   12   23 f   2.5533   0.5491   8.3279   3.0028   7.0880   5.4438   8.8701   3.6000   2.3804   0.8732   2.7261   0.6660 -0.3456779 1.098174 
1 1 1    6   12   24 o   3.1127   0.6813   14.461   5.2998   18.221   6.3357   5.7000   9.6713   3.7905   0.8560   2.4349   1.0602 1.355561 1.362657 
1 1 1    6   12   25 o   1.5224   0.4700  -0.3665   3.0030   3.0534   3.8500  -5.6793   4.7986   1.7804   0.7127   1.2645   0.6128 0.5158534 0.9399333 
1 1 1    6   13    0 o   19.292   0.4656  364.800   17.942   0.0000   0.0000  364.800   17.942   19.292   0.4656   19.292   0.4656 -0.000000 0.000000 
1 1 1    6   13    1 o   16.270   0.2706  246.833   7.9087  281.000   15.445  234.690   9.2074   17.092   0.4518   15.448   0.2980 1.643544 0.5412603 
1 1 1    6   13    2 o   12.680   0.2980  155.682   7.5514  149.300   10.435  162.700   10.942   12.406   0.4205   12.953   0.4224 -0.5465384 0.5960273 
1 1 1    6   13    3 o   7.1950   0.2680   52.533   3.5812   45.000   6.1390   56.419   4.4091   6.8247   0.4498   7.5652   0.2914 -0.7405071 0.5359114 
1 1 1    6   13    4 o   12.249   0.2843  142.588   6.4342  148.800   11.756  139.932   7.6877   12.524   0.4694   11.974   0.3210 0.5498638 0.5686485 
1 1 1    6   13    5 o   12.635   0.3924  190.986   9.9133  191.700   14.158  190.300   13.885   12.638   0.5601   12.631   0.5496 0.7145882E-02 0.7847471 
1 1 1    6   13    6 o   7.8845   0.3434   63.710   5.4111   66.800   7.8412   60.900   7.4767   8.0666   0.4860   7.7024   0.4853 0.3641915 0.6868643 
1 1 1    6   13    7 o   7.2889   0.3456   53.804   5.0175   55.400   7.4819   52.500   6.7639   7.3827   0.5067   7.1950   0.4700 0.1877146 0.6911565 
1 1 1    6   13    8 o   10.756   0.3215  116.900   6.9171  117.200   9.7822  116.600   9.7822   10.770   0.4541   10.742   0.4553 0.2789116E-01 0.6430809 
1 1 1    6   13    9 o   5.7823   0.3354   33.851   3.8643   34.500   5.2752   33.100   5.6768   5.8452   0.4512   5.7195   0.4963 0.1256242 0.6707427 
1 1 1    6   13   10 o   2.6138   0.4812   7.0482   2.5276   9.0000   3.9476   5.6921   3.2905   2.9014   0.6903   2.3263   0.6705 0.5751812 0.9623501 
1 1 1    6   13   11 o   9.0425   0.2285   82.791   4.1302   83.900   5.7863   81.639   5.8973   9.1061   0.3177   8.9790   0.3284 0.1271124 0.4569333 
1 1 1    6   13   12 o   4.8697   0.3334   22.689   2.7035   28.900   6.0035   21.109   3.0279   5.1975   0.5775   4.5420   0.3333 0.6554952 0.6668230 
1 1 1    6   13   13 o   5.9039   0.2513   34.031   2.8665   41.450   4.8730   30.105   3.5447   6.3658   0.3827   5.4419   0.3257 0.9238467 0.5025592 
1 1 1    6   13   14 o   6.3720   0.2391   39.790   2.9448   45.812   4.9697   36.531   3.6558   6.7257   0.3695   6.0182   0.3037 0.7075348 0.4782718 
1 1 1    6   13   15 o   7.2982   0.2398   54.371   3.3772   51.539   5.4764   56.108   4.2901   7.1329   0.3839   7.4634   0.2874 -0.3305502 0.4795556 
1 1 1    6   13   16 o   6.8577   0.2432   48.022   3.2941   50.353   4.3964   45.039   4.9740   7.0571   0.3115   6.6584   0.3735 0.3987026 0.4863502 
1 1 1    6   13   17 o   9.4410   0.1790   88.919   3.3564   98.216   5.1221   81.922   4.4433   9.8668   0.2596   9.0152   0.2464 0.8516264 0.3579105 
1 1 1    6   13   18 o   2.9523   0.6314   9.2650   4.0907   13.200   6.3465   6.4683   5.3504   3.3995   0.9138   2.5051   0.8715 0.8944139 1.262746 
1 1 1    6   13   19 o   2.9724   0.5378   8.4719   2.6393   7.6814   2.9127   12.100   6.2398   2.6765   0.5620   3.2682   0.9172 -0.5917194 1.075678 
1 1 1    6   13   20 o   3.7583   0.6403   13.147   4.7592   6.9306   5.6915   27.600   8.6780   2.5778   0.8988   4.9388   0.9121 -2.361015 1.280538 
1 1 1    6   13   21 o   2.2705   0.5271   4.6128   2.8894   1.7537   3.6517   9.4000   4.7253   1.6965   0.6888   2.8444   0.7981 -1.147944 1.054252 
1 1 1    6   13   22 o   2.4506   0.5100   7.9495   3.0994   1.1960   5.6508   10.855   3.7067   1.8384   0.8052   3.0628   0.6262 -1.224452 1.020050 
1 1 1    6   13   23 o   2.0130   0.5803   3.6170   3.7181   5.2245   4.3534  -0.7170   7.1481   2.1457   0.7818   1.8802   0.8577 0.2655114 1.160520 
1 1 1    6   13   24 o   2.0231   0.6174   3.2364   4.4439   4.3265   5.2834   0.6000   8.2162   2.0476   0.8295   1.9986   0.9147 0.4900730E-01 1.234784 
1 1 1    6   14    1 o   12.869   0.3046  168.361   7.1094  186.700   13.468  161.276   8.3707   13.221   0.5093   12.517   0.3344 0.7039185 0.6092799 
1 1 1    6   14    2 o   2.9759   0.3874   9.1929   2.0443   10.200   3.8590   8.8000   2.4103   3.0294   0.6559   2.9224   0.4124 0.1070192 0.7747889 
1 1 1    6   14    3 o   8.8656   0.3281   80.615   5.8086   76.900   8.2892   84.200   8.1419   8.6578   0.4787   9.0734   0.4487 -0.4155626 0.6561029 
1 1 1    6   14    4 o   4.8497   0.3625   24.184   3.4872   21.100   5.0022   27.100   4.8640   4.5390   0.5510   5.1604   0.4713 -0.6213846 0.7250730 
1 1 1    6   14    5 o   7.6149   0.3424   58.797   5.2118   58.900   7.4813   58.700   7.2646   7.6199   0.4909   7.6099   0.4773 0.9994507E-02 0.6847004 
1 1 1    6   14    6 o   14.047   0.3690  200.024   10.339  200.400   15.204  199.700   14.101   14.052   0.5410   14.042   0.5021 0.1031399E-01 0.7380998 
1 1 1    6   14    7 o   3.8794   0.4478   15.116   3.3564   18.800   5.2684   12.600   4.3544   4.2978   0.6129   3.4611   0.6530 0.8367646 0.8955849 
1 1 1    6   14    8 f   8.1697   0.3398   67.593   5.5471   69.100   7.7371   66.000   7.9570   8.2660   0.4680   8.0735   0.4928 0.1924553 0.6796076 
1 1 1    6   14    9 o   3.9615   0.4778   16.500   3.6402   20.900   5.3104   12.600   4.9996   4.5103   0.5887   3.4126   0.7527 1.097644 0.9555991 
1 1 1    6   14   10 o   1.5652   0.4795  -0.9660   2.6869  -2.6000   3.3083   2.2000   4.6051   1.2181   0.5656   1.9123   0.7745 -0.6941229 0.9590771 
1 1 1    6   14   11 o   7.3817   0.2890   56.128   4.1191   57.700   6.8045   55.219   5.1749   7.4301   0.4579   7.3333   0.3528 0.9679842E-01 0.5780765 
1 1 1    6   14   12 o   6.8546   0.2624   47.932   3.5969   47.714   5.1420   48.142   5.0332   6.8376   0.3760   6.8717   0.3662 -0.3418493E-01 0.5248854 
1 1 1    6   14   13 o   3.5431   0.4690   14.347   2.5950   11.500   5.6311   15.115   2.9240   3.2242   0.8581   3.8620   0.3786 -0.6378365 0.9379190 
1 1 1    6   14   14 o   10.344   0.1922  107.218   3.8988  110.077   6.1925  105.341   5.0183   10.452   0.2962   10.237   0.2451 0.2150078 0.3844982 
1 1 1    6   14   15 o   5.8108   0.2804   35.035   3.1417   31.515   5.0216   37.299   4.0273   5.5513   0.4523   6.0704   0.3317 -0.5191154 0.5608960 
1 1 1    6   14   16 o   7.0293   0.2228   50.570   3.0986   44.093   4.5073   56.373   4.2667   6.5901   0.3420   7.4685   0.2856 -0.8783898 0.4455785 
1 1 1    6   14   17 o   2.6519   0.6396   7.4391   4.0106   7.6000   6.3747   7.3337   5.1597   2.6959   0.9504   2.6079   0.8561 0.8801723E-01 1.279116 
1 1 1    6   14   18 o   3.3016   0.4911   13.153   2.9212   8.3000   5.3872   15.174   3.4768   2.7541   0.8723   3.8492   0.4516 -1.095134 0.9822454 
1 1 1    6   14   19 f   3.3482   0.6419   12.615   4.2073   12.530   5.0802   12.800   7.5066   3.3608   0.7720   3.3355   1.0256 0.2533221E-01 1.283714 
1 1 1    6   14   20 o   2.7803   0.6860   7.9244   4.2089   7.0446   4.8518   10.600   8.4614   2.5254   0.8302   3.0352   1.0923 -0.5098088 1.371971 
1 1 1    6   14   21 o   1.6606   0.5458  -1.1309   3.2970  -2.7000   8.2791  -0.8351   3.5944   1.9299   0.8957   1.3913   0.6238 0.5386872 1.091517 
1 1 1    6   14   22 o   2.1428   0.6283   4.0166   4.0868   2.9743   4.8695   6.5000   7.5164   1.9041   0.7867   2.3815   0.9800 -0.4774737 1.256694 
1 1 1    6   14   23 o   1.9194   0.5066   3.9175   2.5886   2.8681   4.4331   4.4604   3.1887   1.8571   0.7570   1.9816   0.6734 -0.1244940 1.013227 
1 1 1    6   14   24 o   2.3950   0.5905   5.7867   2.9671   12.600   6.5224   4.0089   3.3318   2.9150   0.9628   1.8750   0.6838 1.040038 1.180911 
1 1 1    6   15    1 o   6.0866   0.2868   38.175   3.2324   35.200   5.6650   39.611   3.9360   5.8961   0.4804   6.2770   0.3135 -0.3808932 0.5736585 
1 1 1    6   15    2 o   11.250   0.3350  127.297   7.5370   0.0000   0.0000  127.297   7.5370  ?   ?    11.250   0.3350      ?      ? 
1 1 1    6   15    3 o   4.5513   0.3316   21.402   2.6942   19.900   5.0357   22.004   3.1889   4.4253   0.5690   4.6773   0.3409 -0.2520413 0.6632775 
1 1 1    6   15    4 o   6.2744   0.3323   40.156   4.1243   36.500   6.1191   43.200   5.5831   6.0044   0.5095   6.5443   0.4266 -0.5398812 0.6645244 
1 1 1    6   15    5 o   9.5807   0.3302   92.742   6.3192   92.900   9.1742   92.600   8.7169   9.5859   0.4785   9.5754   0.4552 0.1053143E-01 0.6604285 
1 1 1    6   15    6 o   8.0238   0.3310   65.040   5.2972   58.500   7.3522   72.100   7.6388   7.6019   0.4836   8.4458   0.4522 -0.8439507 0.6620838 
1 1 1    6   15    7 o   12.040   0.3207  146.996   7.7051  148.600   11.294  145.600   10.538   12.096   0.4668   11.984   0.4397 0.1122904 0.6413186 
1 1 1    6   15    8 o   14.836   0.2873  224.166   8.5231  228.500   12.102  219.900   12.006   14.979   0.4039   14.692   0.4086 0.2876558 0.5745590 
1 1 1    6   15    9 o   7.2205   0.3497   53.330   4.9943   62.700   7.7932   46.800   6.5058   7.7420   0.5033   6.6989   0.4856 1.043074 0.6993653 
1 1 1    6   15   10 f   7.6286   0.2857   61.649   4.0986   55.400   6.8957   65.062   5.0965   7.2753   0.4739   7.9820   0.3192 -0.7067375 0.5714169 
1 1 1    6   15   11 o   6.0348   0.4079   37.177   4.9231   0.0000   0.0000   37.177   4.9231  ?   ?    6.0348   0.4079      ?      ? 
1 1 1    6   15   12 o   5.2315   0.3367   27.470   3.4588   30.300   5.5410   25.664   4.4272   5.4411   0.5092   5.0220   0.4408 0.4191022 0.6734641 
1 1 1    6   15   13 o   5.1134   0.3445   26.713   3.4366   26.600   5.4903   26.787   4.4066   5.0927   0.5390   5.1341   0.4292 -0.4134512E-01 0.6890067 
1 1 1    6   15   14 o   4.3035   0.3822   21.134   2.8750   13.453   4.5712   26.160   3.6980   3.5294   0.6721   5.0775   0.3642 -1.548142 0.7644507 
1 1 1    6   15   15 o   2.9088   0.5124   9.2113   2.9471   10.643   4.5429   8.1709   3.8725   3.0961   0.7431   2.7216   0.7056 0.3745131 1.024716 
1 1 1    6   15   16 o   5.4087   0.2734   29.793   2.9326   29.949   4.4478   29.673   3.9006   5.4148   0.4107   5.4027   0.3610 0.1207972E-01 0.5468008 
1 1 1    6   15   17 o   5.0581   0.3720   26.355   3.7413   30.419   5.4406   22.709   5.1533   5.4347   0.5005   4.6815   0.5504 0.7531729 0.7439545 
1 1 1    6   15   18 o   2.4896   0.6786   5.4374   4.7654   7.5089   5.5346  -0.5000   9.3700   2.6542   0.8873   2.3250   1.0269 0.3292196 1.357129 
1 1 1    6   15   19 o   3.2052   0.5636   12.640   3.5550   14.534   4.1636   7.5439   6.8293   3.7260   0.5587   2.6845   0.9790 1.041481 1.127247 
1 1 1    6   15   20 o   3.7686   0.7735   19.038   6.2570   16.100   9.0744   21.700   8.6390   3.4477   1.1355   4.0896   1.0506 -0.6418967 1.546965 
1 1 1    6   15   21 o   2.4877   0.5850   7.2444   3.4502   4.5933   4.4419   11.277   5.4781   2.0497   0.7811   2.9258   0.8712 -0.8761244 1.170096 
1 1 1    6   15   22 o   1.9320   0.6111   0.6221   4.7700   0.1146   6.2086   1.3531   7.4520   1.8298   0.8202   2.0341   0.9062 -0.2042992 1.222263 
1 1 1    6   15   23 o   2.2316   0.6415   5.9115   4.4984   6.5351   6.2507   5.2416   6.4787   2.2865   0.9105   2.1766   0.9040 0.1099033 1.283093 
1 1 1    6   16    0 o   11.046   0.3054  123.912   6.6707  107.900   9.5134  139.400   9.3562   10.329   0.4626   11.764   0.3987 -0.000000 0.000000 
1 1 1    6   16    1 o   3.9437   0.3506   15.980   2.5619   15.100   4.5117   16.399   3.1124   3.8529   0.5855   4.0345   0.3857 -0.1816058 0.7011330 
1 1 1    6   16    2 o   21.749   0.2961  481.301   12.240  464.200   20.644  490.573   15.200   21.417   0.4819   22.081   0.3442 -0.6641674 0.5922318 
1 1 1    6   16    3 o   14.413   0.4473  210.100   12.894   0.0000   0.0000  210.100   12.894  ?   ?    14.413   0.4473      ?      ? 
1 1 1    6   16    4 o   4.3229   0.3443   17.454   2.6442   22.400   5.3555   15.860   3.0407   4.6826   0.5719   3.9632   0.3836 0.7193747 0.6886064 
1 1 1    6   16    5 o   6.7200   0.5136   46.200   6.9030   46.200   6.9030   0.0000   0.0000   6.7200   0.5136  ?   ?       ?      ? 
1 1 1    6   16    6 o   20.989   0.2691  447.149   11.244  434.700   15.109  462.600   16.833   20.677   0.3654   21.301   0.3951 -0.6235065 0.5381710 
1 1 1    6   16    7 o   11.353   0.3116  133.019   7.0663  127.500   9.6853  139.300   10.332   11.106   0.4360   11.600   0.4454 -0.4943953 0.6232722 
1 1 1    6   16    8 o   5.0051   0.4417   27.935   4.2447   23.300   6.6027   31.200   5.5415   4.5756   0.7215   5.4346   0.5098 -0.8590059 0.8834667 
1 1 1    6   16    9 o   8.5416   0.3294   75.500   5.6277   76.000   7.9587   75.000   7.9587   8.5709   0.4643   8.5124   0.4675 0.5853653E-01 0.6588618 
1 1 1    6   16   10 o   13.060   0.2290  174.888   5.5770  165.500   9.7171  179.500   6.8103   12.768   0.3805   13.352   0.2550 -0.5841675 0.4580759 
1 1 1    6   16   11 o   13.102   0.2264  173.990   5.6756  170.400   9.4705  176.001   7.0897   12.979   0.3649   13.225   0.2680 -0.2465801 0.4527274 
1 1 1    6   16   12 o   3.2142   0.5864   11.468   3.5009   10.500   6.8849   11.806   4.0658   3.1029   0.9864   3.3255   0.6345 -0.2225628 1.172861 
1 1 1    6   16   13 f   8.7968   0.2754   78.180   4.7315   81.200   7.6170   76.282   6.0377   8.9191   0.4270   8.6744   0.3480 0.2446575 0.5508584 
1 1 1    6   16   14 o   5.1504   0.5127   27.438   5.2815   0.0000   0.0000   27.438   5.2815  ?   ?    5.1504   0.5127      ?      ? 
1 1 1    6   16   15 o   3.1890   0.4989   12.255   3.1019   6.7994   5.2317   15.213   3.8521   2.5387   0.8626   3.8393   0.5017 -1.300646 0.9978669 
1 1 1    6   16   16 o   2.7342   0.5624   8.4419   3.3638   5.6000   5.2573   10.412   4.3771   2.3935   0.8610   3.0748   0.7238 -0.6813483 1.124823 
1 1 1    6   16   17 o   2.5109   0.7021   4.2863   5.5936   8.5000   7.1215  -2.5000   9.0377   2.8457   1.0044   2.1761   0.9813 0.6695907 1.404216 
1 1 1    6   16   18 o   3.4272   0.6341   8.8326   4.5954   2.3157   5.3566   27.000   8.9436   2.0235   0.8294   4.8309   0.9595 -2.807317 1.268262 
1 1 1    6   16   19 f   1.3865   0.4665  -4.6500   3.2843  -4.9719   4.0247  -4.0085   5.6821   1.2093   0.5797   1.5636   0.7311 -0.3543938 0.9330260 
1 1 1    6   16   20 o   1.5625   0.4929  -0.5156   3.1962   1.2584   4.3664  -2.5635   4.6913   1.6855   0.7230   1.4395   0.6701 0.2459724 0.9857821 
1 1 1    6   16   21 o   1.7366   0.5727  -1.8356   4.0238  -0.4000   8.5429  -2.2449   4.5615   2.0294   0.9302   1.4438   0.6682 0.5855550 1.145324 
1 1 1    6   16   22 o   2.3607   0.5792   7.0833   4.3685   11.572   4.8861 -10.8000   9.7527   3.0094   0.7986   1.7120   0.8392 1.297413 1.158430 
1 1 1    6   17    1 o   5.1404   0.3200   27.311   2.9910   26.400   5.4701   27.700   3.5724   5.0530   0.5413   5.2278   0.3417 -0.1748109 0.6400887 
1 1 1    6   17    2 o   11.819   0.2765  142.456   6.5328  142.200   9.3607  142.700   9.1214   11.805   0.3965   11.832   0.3854 -0.2721024E-01 0.5529454 
1 1 1    6   17    3 o   1.7411   0.4995   1.5501   2.3548   2.9000   4.8865   1.1418   2.6875   2.0185   0.8047   1.4637   0.5921 0.5547481 0.9990258 
1 1 1    6   17    4 o   7.2124   0.3151   52.934   4.5460   0.0000   0.0000   52.934   4.5460  ?   ?    7.2124   0.3151      ?      ? 
1 1 1    6   17    5 o   5.6686   0.3609   33.907   4.0884   34.100   5.6797   33.700   5.8897   5.6919   0.4989   5.6453   0.5216 0.4659081E-01 0.7218369 
1 1 1    6   17    6 o   5.5931   0.3920   33.047   4.3687   36.200   6.5353   30.500   5.8739   5.8288   0.5606   5.3575   0.5482 0.4713287 0.7840897 
1 1 1    6   17    7 o   10.525   0.4031  113.600   8.4853  113.600   8.4853   0.0000   0.0000   10.525   0.4031  ?   ?       ?      ? 
1 1 1    6   17    8 o   20.682   0.1046  423.189   3.9561  415.200   4.7003  442.600   7.3264   20.362   0.1154   21.003   0.1744 -0.6413555 0.2091473 
1 1 1    6   17    9 o   13.789   0.2512  192.351   6.9258  189.500   9.8854  195.100   9.7062   13.686   0.3612   13.892   0.3493 -0.2059278 0.5024713 
1 1 1    6   17   10 o   5.3513   0.3681   29.498   3.7236   28.700   6.3553   29.915   4.5949   5.2751   0.6024   5.4276   0.4233 -0.1525049 0.7362416 
1 1 1    6   17   11 o   3.6769   0.6494   14.902   4.6951   17.000   7.4191   13.500   6.0638   3.8754   0.9617   3.4785   0.8730 0.3969760 1.298868 
1 1 1    6   17   12 o   5.9798   0.4134   38.388   4.4031   34.500   8.1317   40.001   5.2373   5.7009   0.7132   6.2587   0.4184 -0.5577946 0.8268643 
1 1 1    6   17   13 o   3.8906   0.5327   15.837   4.0143   21.600   6.3824   12.066   5.1635   4.5014   0.7089   3.2798   0.7954 1.221616 1.065456 
1 1 1    6   17   14 o   4.5469   0.6559   21.800   5.9649   0.0000   0.0000   21.800   5.9649  ?   ?    4.5469   0.6559      ?      ? 
1 1 1    6   17   15 o   3.2598   0.5970   12.769   4.0964   7.0000   6.7328   16.160   5.1618   2.6586   0.9717   3.8610   0.6940 -1.202395 1.194072 
1 1 1    6   17   16 o   5.4343   0.3533   31.365   3.5417   27.665   6.1451   33.205   4.3339   5.1540   0.5961   5.7146   0.3792 -0.5606399 0.7065266 
1 1 1    6   17   17 o   2.5427   0.6706   6.3851   4.3917   4.1000   8.3750   7.2518   5.1577   2.5006   1.0323   2.5847   0.8563 -0.8410859E-01 1.341230 
1 1 1    6   17   18 o   1.8862   0.5449   0.1435   3.3351  -3.0823   4.1202   6.2732   5.6796   1.3446   0.6266   2.4278   0.8917 -1.083235 1.089857 
1 1 1    6   17   19 f   3.9805   0.5694   17.485   4.5329   0.0000   0.0000   17.485   4.5329  ?   ?    3.9805   0.5694      ?      ? 
1 1 1    6   17   20 o   2.9171   0.7193   11.283   4.7846   10.439   5.5891   13.600   9.2567   2.8252   0.8877   3.0090   1.1320 -0.1837831 1.438545 
1 1 1    6   17   21 o   2.7844   0.5734   9.8619   3.3807   9.7997   5.0288   9.9132   4.5666   2.7581   0.8378   2.8107   0.7832 -0.5259180E-01 1.146849 
1 1 1    6   17   22 o   1.9579   0.6367  -0.7289   5.1502  -4.0671   6.1281   7.3000   9.5037   1.5280   0.7277   2.3878   1.0451 -0.8598404 1.273486 
1 1 1    6   18    0 o   8.8818   0.4012   80.700   7.0941   80.700   7.0941   0.0000   0.0000   8.8818   0.4012   8.8818   0.4012 -0.000000 0.000000 
1 1 1    6   18    1 f   6.0517   0.3309   37.459   4.0048   0.0000   0.0000   37.459   4.0048  ?   ?    6.0517   0.3309      ?      ? 
1 1 1    6   18    2 o   3.2032   0.4673   11.514   2.7747   10.800   4.8256   11.866   3.3914   3.0464   0.7866   3.3599   0.5047 -0.3134449 0.9345706 
1 1 1    6   18    3 o   6.3906   0.3098   41.740   3.5606   43.400   6.7457   41.099   4.1922   6.4319   0.5244   6.3494   0.3301 0.8250475E-01 0.6196560 
1 1 1    6   18    4 o   3.2917   0.4662   15.829   2.9064   2.7000   5.6255   20.610   3.3945   2.0904   0.8525   4.4930   0.3778 -2.402624 0.9324890 
1 1 1    6   18    5 o   9.9421   0.2819  100.700   5.6028   96.900   7.9236  104.500   7.9236   9.7510   0.4063   10.133   0.3910 -0.3822145 0.5638602 
1 1 1    6   18    6 o   6.7756   0.3619   46.975   4.8708   48.100   7.3647   46.100   6.4939   6.8385   0.5385   6.7128   0.4837 0.1256599 0.7238209 
1 1 1    6   18    7 o   7.4720   0.3638   57.407   5.3772   55.100   8.1315   59.200   7.1683   7.3240   0.5551   7.6201   0.4704 -0.2961235 0.7276000 
1 1 1    6   18    8 o   26.299   0.1454  692.900   7.6489  692.900   7.6489   0.0000   0.0000   26.299   0.1454  ?   ?       ?      ? 
1 1 1    6   18    9 f   7.6535   0.3651   60.645   5.5192   55.400   8.2471   64.900   7.4277   7.3332   0.5623   7.9739   0.4658 -0.6406655 0.7301544 
1 1 1    6   18   10 o   15.609   0.2115  246.999   6.4653  241.400   10.167  250.800   8.3775   15.443   0.3292   15.774   0.2655 -0.3310671 0.4229270 
1 1 1    6   18   11 o   2.6389   0.6248   6.7735   3.4766   9.4000   6.9917   5.9108   4.0071   2.9245   0.9972   2.3533   0.7530 0.5712006 1.249557 
1 1 1    6   18   12 o   2.9772   0.6125   8.7892   3.4810   13.200   6.9607   7.3182   4.0197   3.3761   0.9758   2.5784   0.7405 0.7976177 1.224965 
1 1 1    6   18   13 o   3.9813   0.5948   17.938   4.3193   16.400   7.8382   18.609   5.1760   3.7464   1.0191   4.2161   0.6138 -0.4696395 1.189666 
1 1 1    6   18   14 f   3.9530   0.6355   18.524   4.9009   13.300   8.1804   21.449   6.1209   3.3960   1.0748   4.5101   0.6786 -1.114163 1.271071 
1 1 1    6   18   15 o   3.8302   0.7121   16.691   5.4304   18.700   8.6818   15.400   6.9600   3.9913   1.0670   3.6691   0.9432 0.3222060 1.424171 
1 1 1    6   18   16 o   2.5366   0.6580   6.2732   3.8997   6.0000   8.3130   6.3503   4.4158   2.6454   1.0511   2.4278   0.7917 0.2175870 1.315916 
1 1 1    6   18   17 o   2.2627   0.6227   4.1982   4.3613  -0.6000   6.7072   7.7130   5.7406   1.9228   0.8579   2.6027   0.9029 -0.6799449 1.245470 
1 1 1    6   18   18 o   3.1928   0.5953   12.928   3.8664   11.930   5.5803   13.849   5.3621   3.0465   0.8717   3.3392   0.8110 -0.2926407 1.190627 
1 1 1    6   18   19 o   2.4219   0.6794   6.6865   4.4163   6.3169   5.0442   7.9000   9.1398   2.2957   0.8408   2.5481   1.0673 -0.2523737 1.358701 
1 1 1    6   18   20 o   2.2187   0.6058   5.5363   3.8609   6.6736   5.0162   3.8832   6.0475   2.3425   0.8412   2.0949   0.8720 0.2476068 1.211658 
1 1 1    6   18   21 o   1.8682   0.5676   1.3084   3.9351  -2.3259   5.1903   6.2220   6.0349   1.4985   0.7000   2.2378   0.8935 -0.7392384 1.135106 
1 1 1    6   19    0 o   10.832   0.3681  118.500   7.9529  118.500   7.9529   0.0000   0.0000   10.832   0.3681   10.832   0.3681 -0.000000 0.000000 
1 1 1    6   19    1 o   7.6195   0.3165   58.967   4.7944   68.400   6.9928   50.600   6.5861   8.1991   0.4264   7.0398   0.4678 1.159359 0.6329777 
1 1 1    6   19    2 o   11.697   0.2115  139.841   4.6436  132.400   7.9939  143.631   5.7048   11.441   0.3493   11.953   0.2386 -0.5114870 0.4230715 
1 1 1    6   19    3 o   4.3663   0.4063   19.668   3.5398   18.400   5.0435   20.900   4.9694   4.2222   0.5972   4.5104   0.5509 -0.2881932 0.8125118 
1 1 1    6   19    4 o   11.889   0.2168  144.183   4.8089  137.800   8.3960  147.299   5.8665   11.673   0.3596   12.106   0.2423 -0.4325809 0.4336412 
1 1 1    6   19    5 o   10.266   0.3002  107.339   6.1260  104.000   9.1053  110.100   8.2802   10.110   0.4503   10.422   0.3972 -0.3121386 0.6004788 
1 1 1    6   19    6 o   11.540   0.2724  135.057   6.2753  132.900   9.1169  137.000   8.6507   11.447   0.3982   11.633   0.3718 -0.1856756 0.5448147 
1 1 1    6   19    7 o   4.2283   0.5203   18.739   4.2236   21.000   6.7719   17.300   5.4033   4.3865   0.8014   4.0702   0.6638 0.3162990 1.040620 
1 1 1    6   19    8 o   7.7173   0.3517   61.579   5.3662   58.600   8.1087   63.900   7.1579   7.5322   0.5383   7.9023   0.4529 -0.3700690 0.7034561 
1 1 1    6   19    9 o   13.225   0.2584  177.885   6.8236  177.200   9.9199  178.500   9.4011   13.194   0.3759   13.255   0.3546 -0.6114960E-01 0.5167890 
1 1 1    6   19   10 o   11.005   0.3110  123.823   6.8070  120.900   9.1191  127.500   10.229   10.871   0.4194   11.139   0.4592 -0.2678585 0.6219116 
1 1 1    6   19   11 o   6.4234   0.4002   38.519   4.8038   56.500   8.9778   31.306   5.6863   7.3442   0.6112   5.5025   0.5167 1.841666 0.8003537 
1 1 1    6   19   12 o   3.8063   0.9669   16.700   7.3748   0.0000   0.0000   16.700   7.3748  ?   ?    3.8063   0.9669      ?      ? 
1 1 1    6   19   13 o   2.4751   0.6385   5.3910   3.9028   8.0000   6.8731   4.1495   4.7413   2.7795   0.9861   2.1707   0.8114 0.6088479 1.277042 
1 1 1    6   19   14 o   4.4039   0.6761   24.253   5.9367   12.500   9.4936   31.800   7.6078   3.3256   1.1607   5.4821   0.6939 -2.156476 1.352283 
1 1 1    6   19   15 o   2.3787   0.6547   3.0812   4.0126   9.9000   8.1508   0.9000   4.6099   2.9819   1.0722   1.7754   0.7516 1.206463 1.309346 
1 1 1    6   19   17 o   3.1615   0.6668   13.397   4.5431   14.025   6.3144   12.723   6.5414   3.2543   0.9260   3.0687   0.9597 0.1855612 1.333569 
1 1 1    6   19   18 o   2.6442   0.7203   7.5663   4.2089   14.000   10.802   6.4146   4.5702   2.9870   1.1945   2.3015   0.8052 0.6854336 1.440527 
1 1 1    6   19   19 o   2.5066   0.6401   6.9261   4.5457   1.3606   6.2705   13.091   6.5994   1.9159   0.8434   3.0974   0.9632 -1.181510 1.280257 
1 1 1    6   19   20 o   3.2720   0.6895   10.015   4.1518   5.7362   4.5728   30.100   9.9068   2.1578   0.7988   4.3861   1.1242 -2.228319 1.379051 
1 1 1    6   20    0 o   9.1300   0.4296   84.600   7.8055   84.600   7.8055   0.0000   0.0000   9.1300   0.4296   9.1300   0.4296 -0.000000 0.000000 
1 1 1    6   20    1 o   26.912   0.0949  725.443   5.1092  711.500   7.2110  739.500   7.2402   26.652   0.1353   27.172   0.1332 -0.5200424 0.1898722 
1 1 1    6   20    2 f   25.562   0.1262  654.400   6.4519   0.0000   0.0000  654.400   6.4519  ?   ?    25.562   0.1262      ?      ? 
1 1 1    6   20    3 o   9.3533   0.2733   89.750   4.6033   86.500   8.5568   91.074   5.4608   9.2023   0.4649   9.5044   0.2873 -0.3020782 0.5465215 
1 1 1    6   20    4 o   18.794   0.0922  356.182   3.1709  348.100   5.7748  359.670   3.7940   18.634   0.1550   18.955   0.1001 -0.3210869 0.1844629 
1 1 1    6   20    5 o   7.6437   0.3486   59.965   5.3245   58.300   7.3543   61.800   7.7190   7.5344   0.4880   7.7531   0.4978 -0.2187505 0.6971321 
1 1 1    6   20    6 o   14.640   0.2241  216.965   6.5598  208.800   9.2293  225.300   9.3253   14.359   0.3214   14.921   0.3125 -0.5616598 0.4482580 
1 1 1    6   20    7 f   10.726   0.2997  117.950   6.4076  114.800   9.3853  120.700   8.7694   10.581   0.4435   10.872   0.4033 -0.2919025 0.5994570 
1 1 1    6   20    8 o   14.222   0.2422  204.523   6.8682  215.800   10.210  195.200   9.2826   14.574   0.3503   13.870   0.3346 0.7034464 0.4844265 
1 1 1    6   20    9 o   4.2538   0.5752   20.400   4.7210   25.600   6.5564   14.800   6.8033   4.9224   0.6660   3.5853   0.9380 1.337179 1.150373 
1 1 1    6   20   10 o   5.3425   0.5053   30.600   5.3173   28.400   8.0532   32.300   7.0800   5.1388   0.7836   5.5462   0.6383 -0.4073400 1.010632 
1 1 1    6   20   11 o   8.2785   0.3946   72.545   6.3753   61.400   9.6116   81.300   8.5191   7.6599   0.6274   8.8971   0.4788 -1.237209 0.7891968 
1 1 1    6   20   12 o   6.4905   0.4078   41.662   4.8242   49.000   9.1866   38.868   5.6688   6.8222   0.6733   6.1589   0.4602 0.6633172 0.8155425 
1 1 1    6   20   13 o   11.993   0.2911  150.036   6.4872  138.200   11.266  155.908   7.9347   11.581   0.4864   12.405   0.3198 -0.8239431 0.5821114 
1 1 1    6   20   14 o   7.0193   0.4073   52.590   5.6101   47.600   8.5258   56.400   7.4503   6.6809   0.6381   7.3577   0.5063 -0.6767797 0.8145363 
1 1 1    6   20   15 o   3.0029   0.6756   10.664   4.3839   13.600   7.5350   9.1612   5.3901   3.2463   1.0319   2.7594   0.8723 0.4869182 1.351255 
1 1 1    6   20   16 f   3.9182   0.6361   20.233   4.8805   17.868   7.3280   22.118   6.5428   3.6012   0.9878   4.2353   0.8018 -0.6340261 1.272207 
1 1 1    6   20   17 f   2.1561   0.6569   3.6557   5.0169  -2.4000   10.403   5.4910   5.7269   2.0813   0.9783   2.2309   0.8768 -0.1495864 1.313710 
1 1 1    6   20   18 o   2.9565   0.8112   12.832   6.7817   10.600   8.8541   16.000   10.548   2.7566   1.0881   3.1563   1.2035 -0.3997533 1.622424 
1 1 1    6   20   19 f   2.0835   0.6452   3.5310   5.0887   4.7000   7.7037   2.6261   6.7778   2.1815   0.9481   1.9855   0.8753 0.1960664 1.290380 
1 1 1    6   21    0 f   22.619   0.1194  512.100   5.4009  512.100   5.4009   0.0000   0.0000   22.619   0.1194   22.619   0.1194 -0.000000 0.000000 
1 1 1    6   21    1 o   5.0513   0.6058   26.700   6.1204   26.700   6.1204   0.0000   0.0000   5.0513   0.6058  ?   ?       ?      ? 
1 1 1    6   21    2 o   9.5088   0.3106   92.643   5.9000   86.700   8.2714   98.800   8.4184   9.1927   0.4499   9.8249   0.4284 -0.6321154 0.6212445 
1 1 1    6   21    3 o   14.743   0.1839  212.551   4.9506  235.800   9.3154  203.400   5.8442   15.264   0.3051   14.223   0.2054 1.040886 0.3678647 
1 1 1    6   21    4 o   11.937   0.2399  147.018   5.1427  139.100   9.5535  150.249   6.1023   11.666   0.4094   12.208   0.2499 -0.5412321 0.4797027 
1 1 1    6   21    5 o   7.1360   0.3728   53.852   5.1314   48.000   8.1472   57.700   6.6065   6.7702   0.6017   7.5018   0.4403 -0.7315922 0.7456067 
1 1 1    6   21    6 o   10.291   0.2978  108.565   6.1100  104.200   8.8743  112.500   8.4250   10.083   0.4400   10.499   0.4012 -0.4153633 0.5955062 
1 1 1    6   21    7 o   14.108   0.2511  202.279   7.0806  197.900   10.107  206.500   9.9228   13.953   0.3622   14.262   0.3479 -0.3088827 0.5021629 
1 1 1    6   21    8 o   5.2204   0.7054   28.900   7.3652   0.0000   0.0000   28.900   7.3652  ?   ?    5.2204   0.7054      ?      ? 
1 1 1    6   21    9 o   3.5183   0.6798   14.175   4.9157   13.700   6.7867   14.700   7.1296   3.4605   0.9512   3.5760   0.9716 -0.1154940 1.359657 
1 1 1    6   21   10 o   3.3088   0.6268   12.789   4.8217   3.7000   7.3983   19.500   6.3573   2.4044   0.9788   4.2133   0.7833 -1.808869 1.253638 
1 1 1    6   21   11 o   3.0404   0.9637   10.400   6.5747   0.0000   0.0000   10.400   6.5747  ?   ?    3.0404   0.9637      ?      ? 
1 1 1    6   21   12 o   2.4401   0.9860   4.5000   7.4436   0.0000   0.0000   4.5000   7.4436  ?   ?    2.4401   0.9860      ?      ? 
1 1 1    6   21   13 o   2.7894   0.6793   8.9740   4.2755   7.9000   8.7724   9.3086   4.8964   2.7521   1.0841   2.8267   0.8188 -0.7462764E-01 1.358585 
1 1 1    6   21   14 f   3.9823   0.5825   19.116   4.4533   18.600   7.1359   19.446   5.6993   3.8138   0.9413   4.1508   0.6865 -0.3370047 1.165036 
1 1 1    6   21   15 o   2.8125   0.9342   10.756   6.1380   0.0000   0.0000   10.756   6.1380  ?   ?    2.8125   0.9342      ?      ? 
1 1 1    6   21   16 f   4.0698   0.6636   22.949   5.5346   15.300   8.5702   28.420   7.2489   3.2190   1.1040   4.9205   0.7366 -1.701548 1.327144 
1 1 1    6   21   17 f   3.0530   0.6552   13.243   4.4938   9.5000   7.9792   14.982   5.4383   2.6468   1.0366   3.4591   0.8017 -0.8122833 1.310474 
1 1 1    6   21   18 o   2.8929   0.5064   8.7567   4.3635  -5.1213   6.2023   22.358   6.1401   1.4939   0.7171   4.2920   0.7153 -2.798020 1.012838 
1 1 1    6   22    0 o   14.901   0.3127  223.700   9.3107  223.700   9.3107   0.0000   0.0000   14.901   0.3127   14.901   0.3127 -0.000000 0.000000 
1 1 1    6   22    1 o   21.200   0.0820  450.026   3.4773  457.800   4.9922  442.700   4.8462   21.378   0.1168   21.023   0.1153 0.3550549 0.1640683 
1 1 1    6   22    2 o   3.2808   0.8681   12.200   5.7848   12.200   5.7848   0.0000   0.0000   3.2808   0.8681  ?   ?       ?      ? 
1 1 1    6   22    3 o   16.218   0.2451  265.000   7.9514   0.0000   0.0000  265.000   7.9514  ?   ?    16.218   0.2451      ?      ? 
1 1 1    6   22    4 o   6.4029   0.3970   47.230   4.1578   33.900   8.1109   51.982   4.8424   5.6461   0.7183   7.1597   0.3382 -1.513613 0.7939040 
1 1 1    6   22    5 o   9.5890   0.3202   93.807   6.1226   99.500   9.1008   89.100   8.2753   9.8489   0.4620   9.3292   0.4435 0.5197153 0.6404444 
1 1 1    6   22    6 o   5.5673   0.6406   32.500   7.1327   0.0000   0.0000   32.500   7.1327  ?   ?    5.5673   0.6406      ?      ? 
1 1 1    6   22    7 o   4.3166   0.6344   20.719   5.2532   22.800   8.0870   19.200   6.9094   4.4891   0.9313   4.1441   0.8617 0.3450460 1.268801 
1 1 1    6   22    8 o   2.7647   0.7194   7.6206   5.2175   6.3000   8.2522   8.5000   6.7344   2.7021   1.0553   2.8273   0.9781 -0.1251998 1.438871 
1 1 1    6   22    9 o   14.083   0.2762  202.094   7.7192  202.600   11.671  201.700   10.292   14.082   0.4144   14.084   0.3654 -0.1881599E-02 0.5524551 
1 1 1    6   22   10 o   9.6032   0.5439   96.200   10.446   96.200   10.446   0.0000   0.0000   9.6032   0.5439  ?   ?       ?      ? 
1 1 1    6   22   11 o   9.3577   0.3348   92.828   5.7601   86.400   10.198   95.840   6.9801   9.0388   0.5641   9.6767   0.3607 -0.6378937 0.6695783 
1 1 1    6   22   12 o   4.5846   0.6302   26.768   5.4117   19.500   8.6177   31.500   6.9537   3.8241   1.0795   5.3451   0.6505 -1.521077 1.260355 
1 1 1    6   22   13 o   3.2936   0.6707   14.191   4.5365   16.700   7.4876   12.736   5.7023   3.4552   1.0160   3.1319   0.8760 0.3233795 1.341498 
1 1 1    6   22   14 o   2.9998   1.1252   13.800   9.1321   0.0000   0.0000   13.800   9.1321  ?   ?    2.9998   1.1252      ?      ? 
1 1 1    6   22   15 o   2.1028   0.6253   3.3981   4.6839  -6.3000   9.7841   6.2815   5.3349   1.8936   0.9067   2.3120   0.8614 -0.4183968 1.250665 
1 1 1    6   22   16 o   2.9961   0.7250   13.229   5.0786   12.300   10.156   13.538   5.8645   2.8135   1.1463   3.1787   0.8882 -0.3652148 1.450078 
1 1 1    6   22   17 o   1.9723   0.6231   1.8864   4.9360   4.7929   7.7508  -0.0967   6.4021   2.1757   0.9482   1.7690   0.8088 0.4067217 1.246286 
1 1 1    6   23    0 o   17.271   0.2332  299.400   8.0509  299.400   8.0509   0.0000   0.0000   17.271   0.2332   17.271   0.2332 -0.000000 0.000000 
1 1 1    6   23    1 f   11.049   0.2835  124.506   6.2562  118.000   8.8861  130.900   8.8095   10.757   0.4131   11.342   0.3884 -0.5855198 0.5669459 
1 1 1    6   23    2 o   13.877   0.2365  195.100   6.5622  201.000   9.2803  189.200   9.2803   14.089   0.3293   13.664   0.3396 0.4251776 0.4730612 
1 1 1    6   23    3 o   14.179   0.2257  204.065   6.3330  198.800   9.6148  208.100   8.4166   14.004   0.3433   14.354   0.2932 -0.3500233 0.4514337 
1 1 1    6   23    4 o   7.5251   0.3437   62.309   4.4165   49.800   8.4162   67.063   5.1883   6.9091   0.6091   8.1411   0.3186 -1.232064 0.6873912 
1 1 1    6   23    5 o   18.338   0.1614  340.426   5.8038  327.400   9.0574  349.500   7.5597   18.026   0.2512   18.649   0.2027 -0.6228542 0.3227904 
1 1 1    6   23    6 o   8.5594   0.3693   74.855   6.2703   89.700   9.4101   63.000   8.4090   9.3229   0.5047   7.7960   0.5393 1.526924 0.7386263 
1 1 1    6   23    7 o   8.1478   0.3637   68.739   5.9231   71.300   8.5724   66.400   8.1936   8.2914   0.5169   8.0042   0.5118 0.2871571 0.7274638 
1 1 1    6   23    8 f   10.392   0.3347  111.419   6.8568  114.300   10.682  109.400   8.9425   10.477   0.5097   10.307   0.4338 0.1706772 0.6693472 
1 1 1    6   23    9 o   5.3621   0.5873   33.658   5.9146   26.900   8.8561   39.100   7.9466   4.7204   0.9705   6.0038   0.6618 -1.283405 1.174664 
1 1 1    6   23   10 o   3.1855   0.6973   12.413   4.8323   16.600   7.7949   9.8000   6.1585   3.5558   1.0341   2.8152   0.9358 0.7405570 1.394630 
1 1 1    6   23   11 o   4.7370   0.6531   28.716   5.9541   31.900   8.7756   26.000   8.1051   4.9994   0.9112   4.4747   0.9358 0.5246453 1.306142 
1 1 1    6   23   12 o   2.0637   0.6212   2.8298   4.1620   6.5000   7.5810   1.2463   4.9796   2.3749   0.9814   1.7525   0.7619 0.6224461 1.242488 
1 1 1    6   23   13 o   3.4306   0.6619   15.525   4.5515   16.000   7.6787   15.268   5.6513   3.3657   1.0377   3.4955   0.8221 -0.1298115 1.323895 
1 1 1    6   23   14 o   2.8636   0.7326   11.579   5.2475   10.100   10.334   12.093   6.0911   2.7224   1.1372   3.0048   0.9239 -0.2823961 1.465137 
1 1 1    6   23   15 o   2.2913   1.0328   4.7000   9.9945   4.7000   9.9945   0.0000   0.0000   2.2913   1.0328  ?   ?       ?      ? 
1 1 1    6   24    0 o   8.7635   0.4711   78.600   8.2022   78.600   8.2022   0.0000   0.0000   8.7635   0.4711   8.7635   0.4711 -0.000000 0.000000 
1 1 1    6   24    1 o   5.9765   0.4418   36.841   5.2073   46.700   7.9708   29.500   6.8779   6.6727   0.5973   5.2802   0.6513 1.392505 0.8836902 
1 1 1    6   24    2 o   21.040   0.0824  443.309   3.4635  439.500   4.7586  447.600   5.0506   20.945   0.1136   21.135   0.1195 -0.1900864 0.1648651 
1 1 1    6   24    3 o   3.6885   0.6286   16.316   4.6800   11.600   7.6810   19.100   5.9021   3.1558   1.0449   4.2212   0.6991 -1.065425 1.257203 
1 1 1    6   24    4 o   25.903   0.1352  672.900   7.0066   0.0000   0.0000  672.900   7.0066  ?   ?    25.903   0.1352      ?      ? 
1 1 1    6   24    5 o   2.6016   0.6485   5.7982   4.0397   12.300   7.3647   3.0000   4.8314   3.1947   1.0207   2.0085   0.8003 1.186239 1.297040 
1 1 1    6   24    6 o   10.341   0.3258  111.464   6.7268  111.200   9.7989  111.700   9.2509   10.317   0.4749   10.366   0.4462 -0.4922962E-01 0.6516468 
1 1 1    6   24    7 o   8.6978   0.3924   81.183   6.6642   80.100   10.560   81.900   8.5909   8.5837   0.6151   8.8120   0.4875 -0.2282953 0.7848583 
1 1 1    6   24   10 o   5.1190   0.7734   31.700   7.9185   0.0000   0.0000   31.700   7.9185  ?   ?    5.1190   0.7734      ?      ? 
1 1 1    6   24   11 o   3.0618   0.6851   11.779   5.1316   20.200   7.7822   5.3000   6.8259   3.8469   1.0016   2.2766   0.9350 1.570292 1.370235 
1 1 1    6   24   12 o   7.9809   0.4947   75.595   7.5471   55.800   11.017   93.100   10.360   6.7767   0.8128   9.1851   0.5639 -2.408431 0.9893180 
1 1 1    6   24   13 o   2.4934   0.8536   8.1522   5.1239   0.0000   0.0000   8.1522   5.1239  ?   ?    2.4934   0.8536      ?      ? 
1 1 1    6   24   14 f   2.6691   0.7056   10.453   4.7801   11.000   9.7643   10.280   5.4819   2.6260   1.1017   2.7123   0.8820 -0.8637166E-01 1.411277 
1 1 1    6   25    0 o   9.4747   0.4871   92.900   9.1746   92.900   9.1746   0.0000   0.0000   9.4747   0.4871   9.4747   0.4871 -0.000000 0.000000 
1 1 1    6   25    1 o   16.765   0.1723  284.733   5.7730  290.800   8.3593  279.200   7.9822   16.933   0.2468   16.598   0.2405 0.3352280 0.3446020 
1 1 1    6   25    2 f   8.0166   0.5492   69.000   8.8048   0.0000   0.0000   69.000   8.8048  ?   ?    8.0166   0.5492      ?      ? 
1 1 1    6   25    3 o   6.2014   0.4572   42.505   5.6551   44.900   8.3775   40.500   7.6650   6.3486   0.6598   6.0542   0.6330 0.2944217 0.9143605 
1 1 1    6   25    4 f   1.9749   0.8407   2.3000   5.8230   0.0000   0.0000   2.3000   5.8230  ?   ?    1.9749   0.8407      ?      ? 
1 1 1    6   25    5 f   3.0914   1.0925   13.900   8.4279   13.900   8.4279   0.0000   0.0000   3.0914   1.0925  ?   ?       ?      ? 
1 1 1    6   25    6 o   3.7437   0.6758   19.394   4.9003   18.000   8.9022   20.000   5.8697   3.4241   1.1245   4.0633   0.7499 -0.6392179 1.351603 
1 1 1    6   25    7 o   5.4827   0.5877   39.574   5.6496   27.600   9.0215   47.300   7.2465   4.4324   1.0362   6.5331   0.5546 -2.100675 1.175320 
1 1 1    6   25    8 o   7.1775   0.4404   58.157   6.2992   58.900   8.6082   57.300   9.2423   7.2658   0.5924   7.0893   0.6518 0.1764550 0.8808079 
1 1 1    6   25    9 o   3.1885   0.7401   12.668   6.0580   24.500   9.4122   4.3000   7.9155   4.1120   1.1160   2.2649   0.9725 1.847075 1.480274 
1 1 1    6   25   10 o   7.6892   0.4127   65.853   6.2600   53.600   8.7012   79.000   9.0130   6.8782   0.6325   8.5001   0.5302 -1.621839 0.8253261 
1 1 1    6   25   11 o   4.2243   0.7781   22.243   6.3317   0.0000   0.0000   22.243   6.3317  ?   ?    4.2243   0.7781      ?      ? 
1 1 1    6   26    0 o   3.4711   1.1917   10.500   6.9265   10.500   6.9265   0.0000   0.0000   3.4711   1.1917   3.4711   1.1917 -0.000000 0.000000 
1 1 1    6   26    1 o   10.266   0.3119  112.088   6.3852  118.700   9.4811  106.600   8.6377   10.528   0.4503   10.003   0.4317 0.5241995 0.6238256 
1 1 1    6   26    2 o   13.496   0.2635  191.047   7.1018  187.600   10.275  194.200   9.8273   13.359   0.3846   13.632   0.3604 -0.2733593 0.5270699 
1 1 1    6   26    3 o   7.6631   0.3727   63.856   5.6760   67.300   8.6025   61.200   7.5537   7.8157   0.5503   7.5105   0.5029 0.3051662 0.7454843 
1 1 1    6   26    4 o   7.2186   0.5369   57.000   7.7511   0.0000   0.0000   57.000   7.7511  ?   ?    7.2186   0.5369      ?      ? 
1 1 1    6   26    6 o   8.5635   0.5978   81.700   10.239   81.700   10.239   0.0000   0.0000   8.5635   0.5978  ?   ?       ?      ? 
1 1 1    6   26    7 o   5.5096   0.5315   35.986   5.7785   42.900   8.3395   29.600   8.0143   6.0931   0.6843   4.9262   0.8134 1.166906 1.063021 
1 1 1    6   26    8 o   6.5933   0.5262   52.296   6.7696   51.700   10.654   52.700   8.7667   6.4284   0.8287   6.7583   0.6486 -0.3299460 1.052327 
1 1 1    6   26    9 o   4.1972   0.6853   26.225   5.5146   21.500   9.9837   28.300   6.6154   3.5112   1.1916   4.8832   0.6774 -1.372086 1.370676 
1 1 1    6   26   10 o   4.3916   0.7459   27.024   6.6446   45.600   11.049   16.500   8.3166   5.6165   1.0212   3.1667   1.0874 2.449838 1.491775 
1 1 1    6   27    0 f   4.4317   1.2179   17.100   7.4717   17.100   7.4717   0.0000   0.0000   4.4317   1.2179   4.4317   1.2179 -0.000000 0.000000 
1 1 1    6   27    1 o   6.2612   0.4458   44.429   5.5734   46.300   8.1702   42.800   7.6224   6.3715   0.6412   6.1510   0.6196 0.2204599 0.8916209 
1 1 1    6   27    2 o   6.4226   0.4473   47.113   5.7089   45.700   8.4495   48.300   7.7437   6.2825   0.6725   6.5626   0.5900 -0.2800541 0.8945897 
1 1 1    6   27    3 o   3.3605   0.6800   16.152   5.0921   10.900   7.5195   20.600   6.9204   2.7615   1.0239   3.9594   0.8950 -1.197826 1.359913 
1 1 1    6   27    4 o   5.6267   0.6423   36.600   7.2277   0.0000   0.0000   36.600   7.2277  ?   ?    5.6267   0.6423      ?      ? 
1 1 1    6   27    7 f   2.8566   0.6744   11.575   5.1099   19.000   7.3153   4.5000   7.1408   3.5876   0.9881   2.1255   0.9183 1.462050 1.348897 
1 1 1    7    0    1 o   99.219   5.2140 11136.46  1020.61 11580.20  1443.51 10692.90  1443.21  101.492   7.1945   96.945   7.5487 -0.000000 0.000000 
1 1 1    7    0    2 f   27.055   1.3123  747.756   70.215  770.500   99.396  725.100   99.203   27.480   1.8270   26.630   1.8843 -0.000000 0.000000 
1 1 1    7    0    3 o   12.127   0.6436  149.798   15.408  150.000   21.881  149.600   21.700   12.135   0.9135   12.120   0.9069 -0.000000 0.000000 
1 1 1    7    0    4 f   10.722   0.5863  117.200   12.398  114.600   17.533  119.800   17.533   10.598   0.8393   10.845   0.8190 -0.000000 0.000000 
1 1 1    7    0    5 f   39.287   1.8952  1590.65  147.318  1607.30  208.339  1574.00  208.339   39.502   2.6649   39.072   2.6955 -0.000000 0.000000 
1 1 1    7    0    6 o   23.584   1.1522  567.918   53.719  589.500   76.115  546.500   75.826   24.046   1.5989   23.122   1.6593 -0.000000 0.000000 
1 1 1    7    0    7 o   5.6692   0.4639   32.800   5.1784   32.800   5.1784   0.0000   0.0000   5.6692   0.4639   5.6692   0.4639 -0.000000 0.000000 
1 1 1    7    0    8 o   17.795   0.3971  320.995   13.160  309.300   22.997  326.689   16.047   17.537   0.6578   18.052   0.4451 -0.000000 0.000000 
1 1 1    7    0    9 o   14.450   0.3368  207.179   9.2627  218.000   15.830  201.545   11.422   14.725   0.5391   14.174   0.4037 -0.000000 0.000000 
1 1 1    7    0   10 o   7.7796   0.2796   60.274   4.0711   58.771   4.9536   63.400   7.1459   7.6423   0.3254   7.9169   0.4547 -0.000000 0.000000 
1 1 1    7    0   11 o   6.2641   0.2572   39.373   3.0472   41.000   5.1993   38.521   3.7609   6.3509   0.4134   6.1774   0.3061 -0.000000 0.000000 
1 1 1    7    0   12 o   8.3771   0.2140   68.658   3.5725   65.634   4.9363   71.983   5.1769   8.1828   0.3026   8.5713   0.3028 -0.000000 0.000000 
1 1 1    7    0   13 f   6.9555   0.2300   47.612   3.1832   47.061   4.5277   48.149   4.4761   6.9168   0.3290   6.9942   0.3215 -0.000000 0.000000 
1 1 1    7    0   14 o   6.0276   0.2404   36.830   2.8712   33.925   4.0266   39.835   4.0953   5.7807   0.3513   6.2745   0.3284 -0.000000 0.000000 
1 1 1    7    0   15 o   4.7081   0.2702   22.676   2.5040   22.687   3.4727   22.665   3.6138   4.7116   0.3739   4.7047   0.3902 -0.000000 0.000000 
1 1 1    7    0   16 o   1.8354   0.5026   2.0227   1.9321   1.9000   3.1931   2.0936   2.4267   1.8655   0.7434   1.8052   0.6767 -0.000000 0.000000 
1 1 1    7    0   17 o   3.0962   0.5783   7.8812   2.4999   6.6000   4.2180   8.5749   3.1038   2.9237   0.9409   3.2687   0.6726 -0.000000 0.000000 
1 1 1    7    0   18 o   2.2015   0.5712   3.1500   2.5718   0.8000   3.6371   5.5000   3.6371   1.6959   0.7362   2.7072   0.8735 -0.000000 0.000000 
1 1 1    7    0   19 o   1.9999   0.5871   1.8168   3.0167   2.5000   3.9853   0.9000   4.6165   2.1000   0.8333   1.8999   0.8271 -0.000000 0.000000 
1 1 1    7    0   20 o   2.6647   1.0287   4.6000   5.8290   4.6000   5.8290   0.0000   0.0000   2.6647   1.0287   2.6647   1.0287 -0.000000 0.000000 
1 1 1    7    0   21 o   2.5786   0.9764   4.5000   5.1143   0.0000   0.0000   4.5000   5.1143   2.5786   0.9764   2.5786   0.9764 -0.000000 0.000000 
1 1 1    7    0   22 o   2.2466   0.5682   3.3554   2.7593  -0.7869   4.1477   6.6439   3.6956   1.5413   0.7248   2.9519   0.8754 -0.000000 0.000000 
1 1 1    7    0   23 o   2.4402   0.6178   4.1015   2.7849   5.7446   4.0737   2.6599   3.8158   2.7799   0.9215   2.1004   0.8231 -0.000000 0.000000 
1 1 1    7    0   24 o   2.6157   0.7270   4.5861   4.2570   2.7000   6.8028   5.8000   5.4576   2.4123   1.0262   2.8191   1.0301 -0.000000 0.000000 
1 1 1    7    0   25 o   2.9733   0.6880   8.0472   3.8418   2.9000   6.4195   10.919   4.7953   2.2985   0.9877   3.6481   0.9582 -0.000000 0.000000 
1 1 1    7    0   26 o   1.6799   0.8391  -2.2000   6.3752   0.0000   0.0000  -2.2000   6.3752   1.6799   0.8391   1.6799   0.8391 -0.000000 0.000000 
1 1 1    7    0   27 o   1.7091   0.5698  -0.1466   3.6300  -0.9568   4.9453   0.8000   5.3451   1.5712   0.7633   1.8469   0.8461 -0.000000 0.000000 
1 1 1    7    1    0 o   21.839   0.9093  478.923   37.215  497.600   64.650  469.668   45.511   22.109   1.4772   21.568   1.0609 -0.000000 0.000000 
1 1 1    7    1    1 o   55.310   1.5007  3118.81  165.997  3103.64  233.451  3134.33  236.083   55.178   2.1155   55.443   2.1291 -0.2653275 3.001338 
1 1 1    7    1    2 o   16.473   0.5218  271.330   16.772  268.975   21.434  275.050   26.937   16.385   0.6541   16.561   0.8133 -0.1755791 1.043647 
1 1 1    7    1    3 f   30.377   1.0133  930.958   61.547  920.800   85.944  941.652   88.179   30.209   1.4225   30.545   1.4434 -0.3360996 2.026549 
1 1 1    7    1    4 o   21.133   0.7158  448.420   30.238  456.550   43.581  440.872   41.990   21.316   1.0222   20.949   1.0022 0.3672562 1.431575 
1 1 1    7    1    5 o   21.475   0.7270  463.374   31.217  457.150   43.567  469.941   44.752   21.328   1.0214   21.623   1.0348 -0.2948875 1.453981 
1 1 1    7    1    6 o   12.124   0.4398  147.265   10.663  148.176   15.225  146.387   14.939   12.161   0.6260   12.087   0.6180 0.7335567E-01 0.8796387 
1 1 1    7    1    7 o   17.532   0.3829  311.007   12.842  318.992   16.091  297.000   21.312   17.850   0.4507   17.215   0.6190 0.6350956 0.7657184 
1 1 1    7    1    8 o   11.770   0.2342  139.578   5.4171  144.100   7.0966  133.265   8.3855   12.001   0.2957   11.539   0.3634 0.4617481 0.4684612 
1 1 1    7    1    9 o   7.2188   0.1842   52.105   2.6585   50.378   3.7031   53.943   3.8190   7.0954   0.2610   7.3422   0.2601 -0.2467966 0.3684196 
1 1 1    7    1   10 o   5.8649   0.1736   33.981   2.0143   37.395   3.1394   31.592   2.6261   6.1117   0.2568   5.6181   0.2337 0.4936314 0.3472624 
1 1 1    7    1   11 o   5.9060   0.1897   35.484   2.1069   33.573   3.6130   36.468   2.5935   5.7802   0.3125   6.0319   0.2150 -0.2517424 0.3793319 
1 1 1    7    1   12 o   9.8638   0.1526   95.611   3.0079   93.674   4.1542   97.745   4.3608   9.7567   0.2129   9.9708   0.2187 -0.2141905 0.3051925 
1 1 1    7    1   13 o   3.9806   0.1813   15.225   1.4344   13.048   2.0108   17.481   2.0468   3.7007   0.2717   4.2606   0.2402 -0.5598261 0.3626400 
1 1 1    7    1   14 f   2.5166   0.3091   6.8534   1.4224   5.4970   2.3511   7.6365   1.7863   2.2794   0.5264   2.7538   0.3243 -0.4744005 0.6182607 
1 1 1    7    1   15 o   3.2768   0.3000   10.782   1.9612   11.502   2.9014   10.177   2.6614   3.3767   0.4296   3.1769   0.4189 0.1998174 0.6000159 
1 1 1    7    1   16 o   5.2493   0.1766   27.698   1.8536   26.930   2.6251   28.461   2.6177   5.1764   0.2536   5.3223   0.2459 -0.1458807 0.3532301 
1 1 1    7    1   17 o   1.9915   0.5024   3.9964   2.4854   3.8000   4.0434   4.1156   3.1511   2.0046   0.7493   1.9785   0.6695 0.2605927E-01 1.004821 
1 1 1    7    1   18 o   1.7581   0.4078   3.1323   1.6503   3.2311   2.2021   3.0056   2.4927   1.7676   0.5574   1.7486   0.5954 0.1903629E-01 0.8156345 
1 1 1    7    1   19 o   2.3396   0.4170   5.8044   2.1099   2.5476   2.9843   9.0590   2.9833   1.7463   0.6455   2.9329   0.5280 -1.186607 0.8339700 
1 1 1    7    1   20 o   1.5729   0.3973   1.7494   1.7923   3.8893   2.4129  -0.8845   2.6771   1.9245   0.5794   1.2213   0.5437 0.7032052 0.7945117 
1 1 1    7    1   21 o   2.1911   0.5074   3.8804   2.6207   8.5033   4.4889   1.4900   3.2279   2.7644   0.7787   1.6177   0.6508 1.146670 1.014853 
1 1 1    7    1   22 o   2.0924   0.4532   4.6956   2.1364   3.0809   3.3098   5.8487   2.7971   1.8598   0.6811   2.3251   0.5981 -0.4652852 0.9064035 
1 1 1    7    1   23 o   2.4813   0.5533   6.5780   3.0501   6.3103   4.0568   6.9261   4.6261   2.4246   0.7554   2.5380   0.8088 -0.1133909 1.106660 
1 1 1    7    1   24 o   1.7820   0.4839   2.4634   2.4983   3.7539   3.2726   0.6609   3.8677   1.9426   0.6813   1.6213   0.6875 0.3212764 0.9678731 
1 1 1    7    1   25 o   1.5018   0.7084  -4.0000   5.5417  -4.0000   5.5417   0.0000   0.0000   1.5018   0.7084  ?   ?       ?      ? 
1 1 1    7    1   26 o   2.3781   0.4967   4.9066   2.7567   1.0693   3.3682   12.692   4.7977   1.5272   0.6442   3.2291   0.7562 -1.701929 0.9933997 
1 1 1    7    1   27 o   2.9654   0.9020   12.159   5.8263   12.159   5.8263   0.0000   0.0000   2.9654   0.9020  ?   ?       ?      ? 
1 1 1    7    2    0 o   62.238   3.0506  4082.65  375.523  4122.70  531.069  4042.60  531.069   62.565   4.2905   61.911   4.3379 -0.000000 0.000000 
1 1 1    7    2    1 o   20.505   0.6333  422.812   25.538  426.933   33.308  416.933   39.781   20.633   0.8072   20.377   0.9761 0.2564411 1.266631 
1 1 1    7    2    2 f   26.944   0.8209  729.870   43.297  728.268   55.762  732.300   68.705   26.923   1.0356   26.965   1.2740 -0.4185867E-01 1.641793 
1 1 1    7    2    3 o   18.662   0.5830  348.966   21.268  347.640   27.302  351.013   33.918   18.623   0.7330   18.701   0.9069 -0.7824326E-01 1.166072 
1 1 1    7    2    4 o   34.745   1.1580  1222.14   80.470  1217.75  113.373  1226.59  114.234   34.683   1.6344   34.807   1.6410 -0.1239624 2.316084 
1 1 1    7    2    5 o   16.388   0.5686  269.253   18.627  273.800   26.819  265.015   25.891   16.521   0.8117   16.254   0.7964 0.2662201 1.137162 
1 1 1    7    2    6 o   12.757   0.5602  165.201   13.688  170.300   17.202  156.400   22.598   13.035   0.6598   12.479   0.9054 0.5557814 1.120346 
1 1 1    7    2    7 o   13.156   0.3870  173.343   10.181  175.700   14.581  171.100   14.223   13.243   0.5505   13.069   0.5441 0.1742468 0.7740331 
1 1 1    7    2    8 o   14.225   0.2527  203.190   7.0892  206.640   9.3279  198.473   10.908   14.370   0.3246   14.080   0.3873 0.2890720 0.5053477 
1 1 1    7    2    9 o   8.3012   0.1871   68.869   3.1044   72.756   4.4757   65.265   4.3095   8.5267   0.2625   8.0757   0.2668 0.4509649 0.3742630 
1 1 1    7    2   10 o   7.9829   0.1758   63.502   2.7730   65.674   4.3007   61.957   3.6279   8.0985   0.2655   7.8673   0.2306 0.2312436 0.3516625 
1 1 1    7    2   11 o   2.8013   0.2284   7.8922   1.2790   7.5436   1.7849   8.2600   1.8335   2.7376   0.3260   2.8650   0.3200 -0.1273823 0.4567947 
1 1 1    7    2   12 o   1.7452   0.3299   2.9583   1.1804   2.4132   1.6144   3.5845   1.7303   1.5909   0.4728   1.8995   0.4603 -0.3086379 0.6598399 
1 1 1    7    2   13 o   2.1376   0.2719   5.6252   1.1070   7.3532   1.5717   3.9241   1.5594   2.5501   0.3082   1.7252   0.4480 0.8249053 0.5437362 
1 1 1    7    2   14 o   2.5122   0.3477   6.2073   1.6922   4.4097   2.1702   8.9957   2.7029   2.0442   0.5273   2.9803   0.4535 -0.9361098 0.6954915 
1 1 1    7    2   15 o   1.4319   0.3899   1.3440   1.5999   1.9747   2.1367   0.5393   2.4136   1.5222   0.5488   1.3416   0.5541 0.1805675 0.7798215 
1 1 1    7    2   16 o   3.0960   0.2826   9.7292   1.7463   10.378   2.4610   9.0716   2.4783   3.2016   0.3843   2.9904   0.4144 0.2111988 0.5651885 
1 1 1    7    2   17 o   2.2087   0.3664   5.5348   1.5991   6.4065   2.0043   4.0077   2.6527   2.4894   0.4026   1.9280   0.6122 0.5613984 0.7327287 
1 1 1    7    2   18 o   1.6876   0.4300   2.5825   1.7854   2.8019   2.1536   2.1000   3.1930   1.6754   0.5532   1.6998   0.6585 -0.2437985E-01 0.8600349 
1 1 1    7    2   19 o   2.1318   0.4856   4.4591   2.4403   2.6317   3.4045   6.3904   3.4999   1.8205   0.6862   2.4431   0.6874 -0.6225915 0.9712453 
1 1 1    7    2   20 o   1.8941   0.4848   3.1765   2.4014   4.2328   3.3570   2.0694   3.4366   2.0520   0.6910   1.7362   0.6802 0.3157634 0.9696283 
1 1 1    7    2   21 o   2.3802   0.4284   6.2949   1.9802   5.4112   3.4584   6.7259   2.4154   2.2481   0.6969   2.5123   0.4983 -0.2641780 0.8567616 
1 1 1    7    2   22 o   1.7730   0.5035   2.0478   2.5037   2.5678   2.8716   0.4000   5.1122   1.7215   0.6338   1.8245   0.7825 -0.1030673 1.006939 
1 1 1    7    2   23 o   1.9279   0.4624   3.1848   2.4765   6.2057   3.2270  -1.1431   3.8626   2.3910   0.6553   1.4647   0.6525 0.9262818 0.9247512 
1 1 1    7    2   24 o   1.7219   0.4963   1.0180   2.8470  -1.6000   4.0080   3.6841   4.0447   1.4391   0.6508   2.0047   0.7494 -0.5655155 0.9925892 
1 1 1    7    2   25 o   2.4195   0.5143   6.5681   2.5674   8.8438   4.4996   5.4695   3.1263   2.6727   0.7881   2.1663   0.6611 0.5063882 1.028664 
1 1 1    7    2   26 o   1.6722   0.5154   0.7285   3.1885   0.9000   5.0204   0.6126   4.1278   1.7459   0.7620   1.5984   0.6943 0.1474520 1.030860 
1 1 1    7    2   27 o   2.2882   0.4556   4.6307   2.9977  -3.3029   4.1745   13.077   4.3073   1.2873   0.6095   3.2892   0.6773 -2.001869 0.9111874 
1 1 1    7    3    0 o   14.306   0.7287  208.300   20.602  208.500   29.135  208.100   29.135   14.313   1.0300   14.299   1.0311 -0.000000 0.000000 
1 1 1    7    3    1 o   14.104   0.4955  198.353   13.925  188.540   18.732  210.474   20.818   13.717   0.6828   14.491   0.7183 -0.7743530 0.9910590 
1 1 1    7    3    2 o   17.792   0.5587  313.001   19.113  301.975   23.746  333.287   32.209   17.359   0.6839   18.224   0.8837 -0.8650818 1.117443 
1 1 1    7    3    3 o   15.929   0.5051  251.129   15.508  242.788   19.340  266.150   25.956   15.568   0.6212   16.290   0.7967 -0.7224855 1.010201 
1 1 1    7    3    4 o   34.071   1.0349  1172.92   69.072  1174.33   89.176  1170.81  109.206   34.131   1.3064   34.011   1.6055 0.1205025 2.069819 
1 1 1    7    3    5 o   12.826   0.4605  164.754   11.807  168.050   17.012  161.691   16.400   12.949   0.6569   12.702   0.6455 0.2469091 0.9209797 
1 1 1    7    3    6 o   7.3856   0.3209   54.578   4.7403   0.0000   0.0000   54.578   4.7403  ?   ?    7.3856   0.3209      ?      ? 
1 1 1    7    3    7 o   24.279   0.4495  590.768   18.852  590.592   21.741  591.300   37.845   24.287   0.4476   24.271   0.7796 0.1626778E-01 0.8989865 
1 1 1    7    3    8 f   17.150   0.2810  295.079   9.4672  297.679   12.309  291.315   14.813   17.245   0.3569   17.055   0.4342 0.1893787 0.5620940 
1 1 1    7    3    9 o   13.707   0.2100  185.625   5.6141  198.913   9.1352  177.561   7.1166   14.095   0.3241   13.319   0.2672 0.7752066 0.4199882 
1 1 1    7    3   10 o   14.644   0.1694  213.057   4.8774  223.658   7.7100  205.985   6.2977   14.944   0.2580   14.344   0.2195 0.5994902 0.3387302 
1 1 1    7    3   11 o   3.3624   0.1988   11.594   1.3114   12.713   1.7514   10.165   1.9785   3.5536   0.2464   3.1712   0.3119 0.3823972 0.3975340 
1 1 1    7    3   12 o   4.3103   0.1781   18.137   1.5232   20.255   2.3440   16.590   2.0039   4.5266   0.2589   4.0940   0.2447 0.4325495 0.3562812 
1 1 1    7    3   13 o   3.0076   0.2270   9.3813   1.3242   6.7177   1.8486   12.189   1.8978   2.5537   0.3619   3.4615   0.2741 -0.9077566 0.4540361 
1 1 1    7    3   14 o   2.5462   0.3029   7.1200   1.3768   8.0233   1.7043   5.4232   2.3358   2.8254   0.3016   2.2670   0.5254 0.5583653 0.6058544 
1 1 1    7    3   15 o   2.1798   0.3257   4.6999   1.3522   3.6184   1.7063   6.5254   2.2169   1.8563   0.4616   2.5032   0.4598 -0.6468328 0.6514657 
1 1 1    7    3   16 o   2.7243   0.2577   7.4170   1.3902   6.8580   1.8170   8.2063   2.1588   2.6036   0.3489   2.8451   0.3794 -0.2414691 0.5154692 
1 1 1    7    3   17 o   3.3819   0.2636   11.816   1.7771   11.045   2.5536   12.539   2.4747   3.2699   0.3905   3.4940   0.3541 -0.2241583 0.5271457 
1 1 1    7    3   18 o   2.0666   0.4200   4.8849   2.0238   6.7368   2.4414   0.8173   3.6182   2.5191   0.5022   1.6142   0.6734 0.9048582 0.8400765 
1 1 1    7    3   19 o   2.6241   0.3497   7.2074   1.7878   8.0434   2.4862   6.3123   2.5727   2.8124   0.4420   2.4359   0.5420 0.3765166 0.6994204 
1 1 1    7    3   20 o   1.9611   0.4896   3.1504   2.2228   2.2646   2.6299   5.3664   4.1595   1.6370   0.6058   2.2853   0.7692 -0.6482561 0.9791060 
1 1 1    7    3   21 o   1.8350   0.5077   2.4451   2.6065   2.3099   4.4710   2.5147   3.2081   1.9120   0.7671   1.7580   0.6653 0.1540163 1.015394 
1 1 1    7    3   22 o   2.1999   0.4210   4.6473   2.3639   9.5568   3.2715  -0.7168   3.4196   2.9896   0.5679   1.4102   0.6217 1.579376 0.8420759 
1 1 1    7    3   23 o   2.3203   0.5122   3.9354   2.8075   0.6587   3.4289   10.600   4.8901   1.5565   0.6529   3.0840   0.7895 -1.527585 1.024479 
1 1 1    7    3   24 o   3.5098   0.5666   15.339   3.3803   11.100   7.4248   16.447   3.7965   3.0454   1.0276   3.9742   0.4777 -0.9287660 1.133231 
1 1 1    7    3   25 o   1.8712   0.5290   2.2368   3.2597  -1.5221   4.6200   5.9631   4.5999   1.4984   0.6858   2.2440   0.8056 -0.7455629 1.057969 
1 1 1    7    3   26 o   1.6542   0.4965   0.5324   2.7189  -1.0022   3.2960   3.8001   4.8097   1.3066   0.5906   2.0017   0.7982 -0.6951096 0.9929565 
1 1 1    7    3   27 o   2.1050   0.4766   3.8387   2.8685   10.426   4.1882  -1.9809   3.9367   2.8823   0.7267   1.3278   0.6167 1.554502 0.9531194 
1 1 1    7    4    0 f   38.667   1.8640  1539.09  142.594  1566.90  201.707  1511.30  201.609   39.031   2.6107   38.302   2.6613 -0.000000 0.000000 
1 1 1    7    4    1 o   14.347   0.5036  204.757   14.371  220.628   21.755  192.470   19.141   14.835   0.7332   13.858   0.6906 0.9770546 1.007254 
1 1 1    7    4    2 o   31.574   1.0505  1006.79   66.321  1020.22   95.164  994.100   92.478   31.777   1.4974   31.372   1.4739 0.4044495 2.101073 
1 1 1    7    4    3 f   5.4685   0.2382   30.016   2.5613   30.464   3.3448   29.381   3.9825   5.5183   0.3031   5.4187   0.3675 0.9959126E-01 0.4763315 
1 1 1    7    4    4 o   16.616   0.5740  276.974   19.074  276.954   27.025  276.994   26.925   16.615   0.8133   16.616   0.8102 -0.1398087E-02 1.147990 
1 1 1    7    4    5 o   20.950   0.4250  441.313   16.844  444.624   20.741  434.900   28.865   21.073   0.4921   20.828   0.6929 0.2447357 0.8499283 
1 1 1    7    4    6 f   27.729   0.4328  769.839   23.973  785.414   34.891  755.912   32.994   27.994   0.6232   27.465   0.6006 0.5285873 0.8655256 
1 1 1    7    4    7 o   18.569   0.3246  345.138   12.051  351.750   17.338  338.957   16.762   18.741   0.4626   18.398   0.4555 0.3435421 0.6492056 
1 1 1    7    4    8 o   12.709   0.2409  162.467   6.0115  165.989   7.8400  157.443   9.3647   12.878   0.3044   12.540   0.3734 0.3385277 0.4817452 
1 1 1    7    4    9 o   5.4069   0.1708   29.512   1.8289   27.010   2.7123   31.599   2.4765   5.1945   0.2611   5.6193   0.2204 -0.4248300 0.3416415 
1 1 1    7    4   10 f   11.932   0.1627  141.829   3.8336  147.537   5.9649  137.812   5.0038   12.134   0.2458   11.730   0.2133 0.4037094 0.3254350 
1 1 1    7    4   11 o   10.521   0.1754  114.052   3.6908  116.448   5.2702  111.747   5.1704   10.629   0.2479   10.412   0.2483 0.2172146 0.3508575 
1 1 1    7    4   12 o   5.1789   0.1629   26.650   1.6823   28.330   2.3464   24.873   2.4132   5.3451   0.2195   5.0127   0.2407 0.3323965 0.3257566 
1 1 1    7    4   13 o   4.0536   0.1976   16.569   1.5979   16.756   2.3525   16.408   2.1773   4.0736   0.2887   4.0336   0.2699 0.4000139E-01 0.3952423 
1 1 1    7    4   14 o   3.0291   0.2654   9.3574   1.5574   8.7468   2.4919   9.7488   1.9950   2.9441   0.4232   3.1142   0.3203 -0.1700749 0.5307528 
1 1 1    7    4   15 o   2.5525   0.3316   6.8539   1.6215   4.4848   2.2719   9.3137   2.3149   2.0647   0.5430   3.0403   0.3807 -0.9756441 0.6631238 
1 1 1    7    4   16 o   4.6102   0.2075   20.978   1.8795   18.987   2.4005   24.133   3.0214   4.3368   0.2768   4.8836   0.3093 -0.5468235 0.4150807 
1 1 1    7    4   17 o   2.4903   0.3710   6.6934   1.9114   2.7602   2.6133   11.218   2.8029   1.6931   0.6073   3.2875   0.4263 -1.594406 0.7419602 
1 1 1    7    4   18 o   1.8648   0.4684   3.1341   2.1970   2.4594   2.9697   3.9499   3.2656   1.7260   0.6428   2.0035   0.6815 -0.2774898 0.9367965 
1 1 1    7    4   19 o   2.8941   0.4012   8.2925   2.1598   6.7645   2.6509   11.310   3.7252   2.5222   0.5417   3.2660   0.5921 -0.7438743 0.8024924 
1 1 1    7    4   20 f   3.2350   0.5193   11.124   3.1703   13.200   5.3766   10.017   3.9252   3.4400   0.7971   3.0301   0.6659 0.4098361 1.038631 
1 1 1    7    4   21 o   2.7721   0.6085   8.0153   3.4555   9.9000   6.5001   7.2729   4.0797   2.9718   0.9599   2.5725   0.7481 0.3993118 1.217003 
1 1 1    7    4   22 o   2.1603   0.4184   5.0175   2.1409   0.9774   3.2484   8.1197   2.8465   1.5605   0.6434   2.7601   0.5350 -1.199617 0.8367816 
1 1 1    7    4   23 o   1.8158   0.4639   3.0570   2.1812   3.9847   2.6245   0.9855   3.9219   1.9501   0.6076   1.6814   0.7013 0.2686992 0.9278588 
1 1 1    7    4   24 o   2.2455   0.5186   5.0437   2.5889   3.7528   3.1795   7.5831   4.4595   1.9202   0.6716   2.5707   0.7905 -0.6505427 1.037290 
1 1 1    7    4   25 f   3.0231   0.4549   10.130   2.5917   13.404   4.3584   8.3394   3.2235   3.3711   0.6700   2.6750   0.6153 0.6960754 0.9097206 
1 1 1    7    4   26 o   1.9732   0.4726   4.1174   2.3981   6.5359   3.3520   1.5816   3.4323   2.3498   0.6766   1.5967   0.6602 0.7531369 0.9452829 
1 1 1    7    4   27 o   2.7972   0.6430   11.143   4.2093   13.083   5.8098   9.0000   6.1069   3.0643   0.8932   2.5300   0.9253 0.5343370 1.286088 
1 1 1    7    5    0 o   21.114   1.0345  454.539   43.185  466.900   60.978  442.100   61.169   21.413   1.4387   20.816   1.4867 -0.000000 0.000000 
1 1 1    7    5    1 o   7.3145   0.3016   53.546   4.4125   53.100   6.2122   54.000   6.2685   7.2838   0.4264   7.3453   0.4267 -0.6146383E-01 0.6032609 
1 1 1    7    5    2 f   26.846   0.8963  726.291   48.125  723.723   67.821  728.894   68.301   26.799   1.2654   26.893   1.2698 -0.9483910E-01 1.792674 
1 1 1    7    5    3 o   21.513   0.7248  464.896   31.167  474.737   45.074  455.881   43.143   21.730   1.0371   21.297   1.0129 0.4332790 1.449696 
1 1 1    7    5    4 o   17.555   0.2786  309.754   9.7116  321.324   13.128  295.769   14.433   17.919   0.3663   17.190   0.4198 0.7292194 0.5571588 
1 1 1    7    5    5 o   10.490   0.2927  110.913   5.8669  112.820   7.3245  107.500   9.7999   10.618   0.3449   10.362   0.4729 0.2564631 0.5853114 
1 1 1    7    5    6 o   13.976   0.2748  195.446   7.6809  198.930   10.994  192.124   10.735   14.097   0.3899   13.854   0.3874 0.2431488 0.5496930 
1 1 1    7    5    7 o   7.3397   0.2259   53.777   3.3103   58.252   4.8092   49.747   4.5635   7.6293   0.3152   7.0502   0.3236 0.5790987 0.4517554 
1 1 1    7    5    8 o   5.9832   0.2032   34.994   2.3319   33.035   2.8770   38.747   3.9816   5.7455   0.2504   6.2209   0.3200 -0.4754696 0.4063182 
1 1 1    7    5    9 o   14.300   0.2538  205.683   7.1180  208.396   9.2339  201.709   11.174   14.421   0.3202   14.180   0.3940 0.2408972 0.5076820 
1 1 1    7    5   10 o   4.1046   0.1991   16.271   1.5329   18.817   2.7673   15.144   1.8412   4.3243   0.3200   3.8849   0.2370 0.4394259 0.3981703 
1 1 1    7    5   11 o   6.1211   0.1627   36.744   1.9815   38.275   2.9819   35.533   2.6516   6.2386   0.2390   6.0036   0.2208 0.2350183 0.3253999 
1 1 1    7    5   12 o   2.8540   0.2191   7.8376   1.2398   8.0013   1.6545   7.6281   1.8723   2.8795   0.2873   2.8284   0.3310 0.5110621E-01 0.4382755 
1 1 1    7    5   13 o   1.9182   0.3397   4.0264   1.2707   4.4621   1.5622   3.1746   2.1846   2.0677   0.3921   1.7688   0.5548 0.2988864 0.6794114 
1 1 1    7    5   14 o   3.8982   0.2107   15.196   1.6395   16.390   2.4130   14.171   2.2344   4.0399   0.2986   3.7566   0.2974 0.2833183 0.4214721 
1 1 1    7    5   15 o   2.8561   0.2403   8.2285   1.3706   8.5207   1.9099   7.9181   1.9681   2.9092   0.3282   2.8031   0.3511 0.1061132 0.4806125 
1 1 1    7    5   16 o   2.5817   0.2882   6.8250   1.4845   6.5367   2.0178   7.1650   2.1917   2.5238   0.3997   2.6397   0.4151 -0.1158593 0.5763218 
1 1 1    7    5   17 o   1.8126   0.4001   3.4045   1.6302   2.5593   2.2350   4.3652   2.3829   1.6211   0.5633   2.0042   0.5683 -0.3830847 0.8001966 
1 1 1    7    5   18 o   2.5725   0.5490   7.1447   2.9787   6.2000   5.2335   7.5974   3.6227   2.4934   0.8623   2.6517   0.6799 -0.1583400 1.098054 
1 1 1    7    5   19 o   2.6540   0.4462   8.6742   2.8472  -1.0000   5.0175   13.269   3.4579   1.7051   0.7524   3.6029   0.4799 -1.897866 0.8923622 
1 1 1    7    5   20 o   1.8530   0.5415   1.7602   3.1178   2.7935   3.6377  -1.1000   6.0520   1.8576   0.7071   1.8485   0.8204 0.9119987E-02 1.083078 
1 1 1    7    5   21 o   2.5709   0.5146   3.7167   2.4532   14.800   5.9448   1.4420   2.6932   3.6268   0.8366   1.5149   0.5994 2.111882 1.029200 
1 1 1    7    5   22 o   2.3262   0.4121   6.0290   1.9908   8.0017   2.6707   3.5619   2.9866   2.7486   0.5044   1.9039   0.6517 0.8446949 0.8241132 
1 1 1    7    5   23 o   1.8845   0.5214   2.2675   2.7229   4.0931   4.7352   1.3656   3.3282   2.1507   0.8095   1.6183   0.6574 0.5323511 1.042843 
1 1 1    7    5   24 o   2.0281   0.4929   4.2417   2.5334   6.0213   3.4608   2.1871   3.7185   2.3073   0.6937   1.7489   0.7003 0.5584036 0.9857404 
1 1 1    7    5   25 o   1.9435   0.5326   3.5385   3.0338   1.5536   4.1434   5.8325   4.4543   1.6779   0.7115   2.2090   0.7928 -0.5311269 1.065245 
1 1 1    7    5   26 o   2.2987   0.5377   6.6893   3.1916   1.1000   6.0155   8.8790   3.7652   1.8715   0.8249   2.7258   0.6900 -0.8542848 1.075446 
1 1 1    7    5   27 o   1.9093   0.5260   3.7753   2.9010   2.5109   3.8681   5.4008   4.3859   1.7166   0.7043   2.1020   0.7815 -0.3853935 1.052009 
1 1 1    7    6    0 o   21.780   1.0656  483.860   45.902  490.700   64.867  477.000   64.963   21.940   1.4942   21.620   1.5196 -0.000000 0.000000 
1 1 1    7    6    1 o   28.869   0.9629  841.298   55.598  841.126   78.576  841.470   78.679   28.866   1.3610   28.872   1.3626 -0.5599976E-02 1.925884 
1 1 1    7    6    2 o   16.507   0.5692  273.385   18.789  272.801   26.489  273.976   26.655   16.489   0.8032   16.524   0.8065 -0.3525352E-01 1.138301 
1 1 1    7    6    3 o   7.5220   0.2151   56.580   3.2348   55.442   4.5070   57.788   4.6456   7.4441   0.3027   7.5999   0.3056 -0.1558533 0.4301779 
1 1 1    7    6    4 o   40.570   0.5922  1651.66   48.009  1630.14   66.363  1675.28   69.537   40.296   0.8234   40.844   0.8512 -0.5485191 1.184348 
1 1 1    7    6    5 o   25.466   0.4841  656.079   23.765  672.396   30.065  628.900   38.801   25.903   0.5803   25.030   0.7751 0.8729382 0.9682869 
1 1 1    7    6    6 o   42.885   1.2595  1861.20  108.024  1861.20  108.024   0.0000   0.0000   42.885   1.2595  ?   ?       ?      ? 
1 1 1    7    6    7 f   12.950   0.2713  167.943   7.0265  171.963   9.9710  163.977   9.9031   13.104   0.3805   12.796   0.3870 0.3082151 0.5426807 
1 1 1    7    6    8 o   11.081   0.2547  123.016   5.6438  121.847   7.8950  124.238   8.0711   11.027   0.3580   11.134   0.3624 -0.1073523 0.5094281 
1 1 1    7    6    9 o   5.7722   0.1703   33.377   1.9657   32.661   2.7512   34.123   2.8094   5.7090   0.2410   5.8354   0.2407 -0.1264443 0.3405986 
1 1 1    7    6   10 o   9.4463   0.1727   90.910   3.2598   95.883   4.6732   86.196   4.5495   9.7002   0.2409   9.1924   0.2475 0.5077887 0.3453414 
1 1 1    7    6   11 o   2.4537   0.3286   6.0576   1.5597   7.3537   2.1599   4.6452   2.2547   2.7470   0.3931   2.1604   0.5266 0.5866172 0.6571684 
1 1 1    7    6   12 o   2.9971   0.2640   8.8902   1.4844   10.163   2.6701   8.3209   1.7857   3.1355   0.4258   2.8588   0.3123 0.2767429 0.5280538 
1 1 1    7    6   13 o   1.6739   0.4426   1.9220   2.1976   3.7992   2.6320  -2.4000   3.9936   1.9379   0.6092   1.4098   0.6423 0.5280536 0.8852550 
1 1 1    7    6   14 o   2.7900   0.2697   7.7944   1.4635   8.0272   2.3792   7.6528   1.8561   2.8211   0.4217   2.7588   0.3364 0.6229973E-01 0.5394264 
1 1 1    7    6   15 o   3.2123   0.2356   10.388   1.5091   10.051   2.0431   10.793   2.2386   3.1559   0.3237   3.2686   0.3424 -0.1126328 0.4712172 
1 1 1    7    6   16 f   3.5204   0.2638   12.067   1.7743   10.611   2.1589   15.095   3.1141   3.2204   0.3352   3.8204   0.4076 -0.6000164 0.5276924 
1 1 1    7    6   17 o   2.4036   0.3738   7.3533   1.9516   0.8939   3.3390   10.705   2.4052   1.5640   0.6492   3.2431   0.3708 -1.679081 0.7476863 
1 1 1    7    6   18 f   1.7262   0.4656   2.2924   2.0911   2.5280   2.4608   1.6804   3.9667   1.6675   0.5902   1.7849   0.7203 -0.1174240 0.9312095 
1 1 1    7    6   19 o   1.7907   0.4652   2.8561   2.0000   3.2462   2.2664   1.4833   4.2519   1.7818   0.5659   1.7996   0.7384 -0.1780152E-01 0.9303144 
1 1 1    7    6   20 o   1.7608   0.4379   1.5416   1.9927  -0.4703   2.4131   5.8542   3.5330   1.1953   0.5248   2.3262   0.7012 -1.130914 0.8758708 
1 1 1    7    6   21 o   2.5890   0.4627   6.4885   3.3785   14.062   4.3992  -4.4000   5.2749   3.6693   0.5994   1.5087   0.7051 2.160676 0.9254570 
1 1 1    7    6   22 o   2.4541   0.5238   6.0513   2.3918   5.8063   2.6717   7.0402   5.3677   2.3208   0.5778   2.5874   0.8738 -0.2666066 1.047546 
1 1 1    7    6   23 o   2.1688   0.4941   3.9701   3.0025  -2.0603   4.4571   8.9805   4.0627   1.4992   0.6813   2.8384   0.7158 -1.339217 0.9881940 
1 1 1    7    6   24 o   2.1640   0.8069   4.9076   4.6831   0.0000   0.0000   4.9076   4.6831  ?   ?    2.1640   0.8069      ?      ? 
1 1 1    7    6   25 o   3.2332   0.4606   12.444   2.7209   11.222   4.7864   13.027   3.3072   2.9894   0.7890   3.4769   0.4756 -0.4875407 0.9212729 
1 1 1    7    6   26 f   2.1171   0.4938   5.2936   2.5481   6.9393   3.3887   3.1524   3.8654   2.4054   0.6762   1.8288   0.7199 0.5766681 0.9876551 
1 1 1    7    7    0 o   15.884   0.4180  254.273   13.192  275.600   18.560  232.500   18.753   16.565   0.5617   15.202   0.6191 -0.000000 0.000000 
1 1 1    7    7    1 o   20.868   0.3465  436.020   14.459  433.550   20.228  438.600   20.674   20.808   0.4861   20.928   0.4939 -0.1203766 0.6929860 
1 1 1    7    7    2 f   15.604   0.3530  241.685   10.275  249.800   18.317  237.960   12.411   15.790   0.5800   15.419   0.4025 0.3708830 0.7059995 
1 1 1    7    7    3 f   7.1772   0.2131   51.524   3.0581   52.700   4.3711   50.396   4.2800   7.2574   0.3011   7.0970   0.3015 0.1604357 0.4261619 
1 1 1    7    7    4 o   8.7926   0.2251   77.356   3.9586   77.931   5.6375   76.797   5.5600   8.8248   0.3194   8.7604   0.3173 0.6438732E-01 0.4502518 
1 1 1    7    7    5 f   26.885   0.4183  707.841   21.865  795.413   36.190  657.502   27.439   28.157   0.6427   25.613   0.5356 2.544262 0.8366098 
1 1 1    7    7    6 o   13.889   0.3882  193.192   10.782  193.192   10.782   0.0000   0.0000   13.889   0.3882  ?   ?       ?      ? 
1 1 1    7    7    7 f   15.283   0.4116  234.189   12.582  234.189   12.582   0.0000   0.0000   15.283   0.4116  ?   ?       ?      ? 
1 1 1    7    7    8 f   21.698   0.2471  471.863   10.700  482.914   15.729  462.344   14.598   21.932   0.3586   21.465   0.3400 0.4679871 0.4941655 
1 1 1    7    7    9 o   7.5896   0.1929   57.611   2.8453   59.999   4.6469   56.179   3.5989   7.7076   0.3014   7.4715   0.2408 0.2360392 0.3858431 
1 1 1    7    7   10 o   9.2015   0.1588   83.807   2.8968   83.613   4.3934   83.957   3.8529   9.1984   0.2388   9.2046   0.2093 -0.6192207E-02 0.3175466 
1 1 1    7    7   11 o   10.344   0.1731  102.721   3.5490  104.987   5.4316  101.033   4.6882   10.468   0.2594   10.220   0.2294 0.2477083 0.3462853 
1 1 1    7    7   12 o   7.2495   0.1748   52.485   2.5082   54.938   3.8694   50.707   3.2939   7.3927   0.2617   7.1063   0.2318 0.2863564 0.3495732 
1 1 1    7    7   13 o   6.1376   0.2123   36.544   2.4191   41.290   4.4371   34.537   2.8858   6.4071   0.3463   5.8682   0.2459 0.5389333 0.4246854 
1 1 1    7    7   14 o   2.2524   0.2934   5.1119   1.2721   3.4475   1.6869   7.3059   1.9368   1.8116   0.4636   2.6932   0.3596 -0.8815802 0.5867449 
1 1 1    7    7   15 o   1.8267   0.3867   3.6762   1.5329   2.1339   2.7658   4.3600   1.8416   1.6325   0.6177   2.0208   0.4653 -0.3883193 0.7733440 
1 1 1    7    7   16 o   2.5568   0.3628   8.1512   1.7627   3.5019   2.8879   10.912   2.2253   1.8499   0.6405   3.2638   0.3409 -1.413972 0.7255540 
1 1 1    7    7   17 o   3.3929   0.2898   11.792   1.9372   11.162   2.9601   12.264   2.5621   3.3075   0.4475   3.4782   0.3683 -0.1706173 0.5795657 
1 1 1    7    7   18 o   2.6090   0.3671   7.1667   1.8328   6.9773   2.4210   7.4210   2.8053   2.5745   0.4881   2.6434   0.5486 -0.6887436E-01 0.7342616 
1 1 1    7    7   19 o   3.2592   0.4232   10.525   2.3646   9.7716   2.7168   12.878   4.8023   3.0908   0.4395   3.4275   0.7233 -0.3367398 0.8463423 
1 1 1    7    7   20 o   2.1579   0.5576   2.8121   3.3197   8.2000   5.3729  -0.5148   4.2220   2.7290   0.8718   1.5868   0.6955 1.142158 1.115240 
1 1 1    7    7   21 o   3.4032   0.3745   11.461   2.4300   9.3464   3.0351   15.238   4.0559   2.9666   0.5310   3.8397   0.5282 -0.8730347 0.7489666 
1 1 1    7    7   22 f   3.3489   0.3646   11.559   2.4403   11.863   3.5362   11.282   3.3718   3.3898   0.5216   3.3081   0.5096 0.8171201E-01 0.7292295 
1 1 1    7    7   23 o   2.4483   0.4792   7.0207   2.6264   9.4872   3.3388   3.0168   4.2538   2.9515   0.5863   1.9450   0.7582 1.006432 0.9584517 
1 1 1    7    7   24 o   2.6259   0.4911   8.1642   2.6490   6.6172   3.7102   9.7728   3.7834   2.3608   0.7202   2.8910   0.6678 -0.5301681 0.9821496 
1 1 1    7    7   25 o   2.9149   0.5569   9.9004   3.4485   15.700   5.4274   5.9739   4.4658   3.5812   0.7799   2.2487   0.7952 1.332505 1.113785 
1 1 1    7    7   26 o   2.1379   0.5322   5.4394   2.9336   7.1588   3.9940   3.4251   4.3231   2.3911   0.7502   1.8847   0.7550 0.5064514 1.064342 
1 1 1    7    8    0 f   10.065   0.3398  101.898   6.7939   94.800   9.4179  109.600   9.8102   9.6960   0.4885   10.433   0.4723 -0.000000 0.000000 
1 1 1    7    8    1 o   10.839   0.3452  116.964   7.4536  125.600   11.156  110.000   10.018   11.198   0.4981   10.480   0.4779 0.7177372 0.6903450 
1 1 1    7    8    2 o   14.508   0.2781  210.711   8.0689  210.066   11.314  211.378   11.511   14.486   0.3905   14.531   0.3961 -0.4495621E-01 0.5562333 
1 1 1    7    8    3 o   11.191   0.2470  123.819   5.4895  138.550   8.3948  112.815   7.2557   11.765   0.3568   10.617   0.3417 1.148292 0.4940197 
1 1 1    7    8    4 o   10.809   0.2979  117.564   6.0938  118.741   7.5121  115.300   10.421   10.891   0.3449   10.727   0.4858 0.1645184 0.5957323 
1 1 1    7    8    5 o   26.709   0.8273  719.100   44.195   0.0000   0.0000  719.100   44.195  ?   ?    26.709   0.8273      ?      ? 
1 1 1    7    8    6 f   12.025   0.3156  142.724   6.9589  150.900   12.862  139.340   8.2746   12.257   0.5247   11.793   0.3508 0.4643869 0.6311709 
1 1 1    7    8    7 o   14.894   0.3152  222.504   9.3887  222.504   9.3887   0.0000   0.0000   14.894   0.3152  ?   ?       ?      ? 
1 1 1    7    8    8 o   17.131   0.2255  295.939   7.7206  295.779   11.143  296.088   10.707   17.124   0.3254   17.139   0.3124 -0.1472855E-01 0.4510438 
1 1 1    7    8    9 o   12.427   0.2070  148.716   5.1193  157.592   7.7234  141.760   6.8371   12.769   0.3024   12.085   0.2829 0.6845722 0.4140984 
1 1 1    7    8   10 o   8.4087   0.1928   69.527   3.0435   69.876   5.3342   69.358   3.7059   8.4468   0.3158   8.3707   0.2214 0.7607555E-01 0.3856180 
1 1 1    7    8   11 o   5.1933   0.1803   27.246   1.8584   26.593   2.7879   27.768   2.4932   5.1345   0.2715   5.2521   0.2374 -0.1175680 0.3606092 
1 1 1    7    8   12 o   6.5119   0.1759   42.482   2.2750   43.051   3.4393   42.040   3.0335   6.5494   0.2626   6.4744   0.2343 0.7497120E-01 0.3518842 
1 1 1    7    8   13 o   5.3045   0.1911   28.331   2.0201   25.959   2.8852   30.612   2.8293   5.0850   0.2837   5.5239   0.2561 -0.4389129 0.3821880 
1 1 1    7    8   14 o   5.8492   0.1906   34.504   2.1659   34.776   2.7597   34.068   3.4951   5.8835   0.2345   5.8148   0.3005 0.6872559E-01 0.3812126 
1 1 1    7    8   15 o   3.5092   0.2526   12.828   1.7247   11.600   2.6962   13.679   2.2438   3.3533   0.4020   3.6651   0.3061 -0.3117805 0.5052881 
1 1 1    7    8   16 o   4.7095   0.1934   22.401   1.8202   21.327   2.5317   23.549   2.6188   4.5924   0.2756   4.8266   0.2713 -0.2342219 0.3867514 
1 1 1    7    8   17 o   2.3928   0.4514   6.1057   2.2142   7.1789   3.1930   5.1116   3.0733   2.5854   0.6245   2.2003   0.6520 0.3850296 0.9028133 
1 1 1    7    8   18 o   2.0965   0.4713   4.5820   2.1878   4.9514   2.7178   3.9020   3.6876   2.1553   0.6055   2.0377   0.7224 0.1176519 0.9425635 
1 1 1    7    8   19 o   2.0864   0.5029   4.1349   2.7489   6.6518   3.6349   0.7725   4.2014   2.4665   0.7028   1.7062   0.7196 0.7602572 1.005865 
1 1 1    7    8   20 o   2.7706   0.4199   8.3927   2.2406   7.1819   3.6107   9.1509   2.8573   2.5591   0.6898   2.9820   0.4791 -0.4228432 0.8398535 
1 1 1    7    8   21 o   1.7335   0.6835   1.9975   3.4898   1.9975   3.4898   0.0000   0.0000   1.7335   0.6835  ?   ?       ?      ? 
1 1 1    7    8   22 o   2.3425   0.5028   5.9057   2.5641   5.4127   3.5552   6.4401   3.7015   2.2537   0.7079   2.4314   0.7142 -0.1776133 1.005587 
1 1 1    7    8   23 f   3.2216   0.5446   10.507   3.1578   8.5402   3.6684   16.136   6.2050   2.7493   0.6727   3.6938   0.8566 -0.9444633 1.089118 
1 1 1    7    8   24 o   2.4804   0.5797   7.7502   3.3429   7.7039   4.8284   7.7929   4.6327   2.4715   0.8287   2.4893   0.8109 -0.1777601E-01 1.159460 
1 1 1    7    8   25 o   2.2397   0.6474   4.8350   3.9226   5.5000   9.0213   4.6800   4.3559   2.4045   1.0355   2.0750   0.7773 0.3295546 1.294763 
1 1 1    7    8   26 o   2.3796   0.5555   7.0841   3.0087   8.6696   4.8553   6.0959   3.8333   2.5488   0.8301   2.2103   0.7384 0.3385258 1.111039 
1 1 1    7    9    0 o   3.1208   0.5156   7.8000   2.4407   7.8000   2.4407   0.0000   0.0000   3.1208   0.5156   3.1208   0.5156 -0.000000 0.000000 
1 1 1    7    9    1 o   12.813   0.2619  164.178   6.7006  160.712   9.1938  168.106   9.7861   12.669   0.3628   12.957   0.3776 -0.2874632 0.5237085 
1 1 1    7    9    2 o   8.0358   0.2766   65.130   4.1893   66.063   5.1473   63.300   7.2101   8.1238   0.3168   7.9478   0.4536 0.1759801 0.5532697 
1 1 1    7    9    3 o   10.876   0.2998  118.287   6.1531  119.300   10.663  117.782   7.5342   10.907   0.4888   10.845   0.3474 0.6183243E-01 0.5996702 
1 1 1    7    9    4 o   14.222   0.2738  202.497   7.7819  207.979   11.275  197.510   10.754   14.405   0.3914   14.039   0.3830 0.3665752 0.5475885 
1 1 1    7    9    5 o   12.636   0.3154  160.475   7.5336  159.800   12.963  160.820   9.2575   12.607   0.5141   12.664   0.3655 -0.5690002E-01 0.6307792 
1 1 1    7    9    6 o   15.172   0.3079  231.380   9.3272  238.200   13.646  225.400   12.778   15.379   0.4436   14.964   0.4270 0.4150314 0.6157208 
1 1 1    7    9    7 o   5.7394   0.2645   34.358   2.7490   31.200   4.9799   35.741   3.2968   5.5251   0.4507   5.9537   0.2769 -0.4285975 0.5289192 
1 1 1    7    9    8 o   10.794   0.2520  111.864   5.2343  114.105   6.5797  108.000   8.6385   10.868   0.3027   10.720   0.4029 0.1483364 0.5039620 
1 1 1    7    9    9 o   22.961   0.2408  515.239   11.051  516.926   15.928  513.674   15.345   23.006   0.3462   22.916   0.3348 0.9010696E-01 0.4815974 
1 1 1    7    9   10 o   9.7540   0.2124   96.838   4.0296   95.508   6.4783   97.678   5.1463   9.6816   0.3346   9.8264   0.2619 -0.1447649 0.4248616 
1 1 1    7    9   11 o   11.723   0.2074  138.357   4.6192  137.383   7.8641  138.870   5.7076   11.682   0.3366   11.764   0.2426 -0.8186150E-01 0.4148999 
1 1 1    7    9   12 o   5.5253   0.2324   30.539   2.5314   31.527   3.9556   29.854   3.2943   5.5984   0.3533   5.4521   0.3021 0.1462460 0.4648397 
1 1 1    7    9   13 o   4.9405   0.1930   24.495   1.8862   24.705   2.8941   24.340   2.4871   4.9572   0.2919   4.9237   0.2526 0.3345251E-01 0.3859979 
1 1 1    7    9   14 o   2.3982   0.4884   5.1364   2.3306   9.8000   4.4574   3.3818   2.7341   2.9581   0.7518   1.8382   0.6236 1.119875 0.9767901 
1 1 1    7    9   15 o   5.7012   0.1822   32.784   2.0726   30.213   2.8209   35.800   3.0553   5.4592   0.2584   5.9431   0.2570 -0.4838495 0.3644494 
1 1 1    7    9   16 o   2.1575   0.3583   4.9535   1.5202   5.3442   2.1880   4.5888   2.1136   2.2408   0.5008   2.0742   0.5125 0.1665576 0.7165612 
1 1 1    7    9   17 o   2.3797   0.5093   6.0079   2.6280   5.5688   3.9780   6.3479   3.5006   2.3242   0.7510   2.4353   0.6882 -0.1111655 1.018635 
1 1 1    7    9   18 o   3.3590   0.5246   13.783   2.6802   9.3000   6.6933   14.639   2.9250   2.9236   0.9758   3.7943   0.3854 -0.8706403 1.049133 
1 1 1    7    9   19 o   2.6788   0.5765   7.7483   2.9969   0.0000   0.0000   7.7483   2.9969  ?   ?    2.6788   0.5765      ?      ? 
1 1 1    7    9   20 o   3.5714   0.3644   11.968   2.3433   21.991   4.0152   6.7909   2.8858   4.6365   0.4330   2.5063   0.5862 2.130210 0.7287417 
1 1 1    7    9   21 o   2.9259   0.4696   9.7417   2.8150   5.2756   4.2746   13.162   3.7407   2.2803   0.7797   3.5714   0.5237 -1.291135 0.9392470 
1 1 1    7    9   22 o   2.5252   0.4804   5.3104   2.6290   1.7801   3.1865   12.836   4.6525   1.6438   0.6515   3.4066   0.7061 -1.762789 0.9607223 
1 1 1    7    9   23 o   2.2182   0.5603   5.2226   3.0674   6.3734   5.0030   4.5294   3.8829   2.3699   0.8413   2.0666   0.7403 0.3033721 1.120637 
1 1 1    7    9   24 o   2.5928   0.6497   6.8171   3.2547   5.6128   3.5280   13.700   8.4341   2.1706   0.7077   3.0150   1.0898 -0.8443902 1.299368 
1 1 1    7    9   25 f   2.1054   0.5115   5.1445   2.7178   6.7100   3.5869   3.0344   4.1643   2.3617   0.7054   1.8490   0.7409 0.5127163 1.022952 
1 1 1    7    9   26 o   2.0393   0.4726   2.3797   3.0093   10.794   4.4064  -4.9744   4.1195   2.8983   0.7533   1.1804   0.5710 1.717942 0.9452120 
1 1 1    7   10    0 f   5.6451   0.3114   32.517   3.4576   29.900   4.8599   35.200   4.9201   5.4065   0.4570   5.8836   0.4231 -0.000000 0.000000 
1 1 1    7   10    1 o   3.7287   0.3124   13.926   2.3295   13.926   2.3295   0.0000   0.0000   3.7287   0.3124  ?   ?       ?      ? 
1 1 1    7   10    2 o   10.210   0.2973  101.965   5.6199  111.500   10.289   97.910   6.7093   10.536   0.4883   9.8841   0.3394 0.6514130 0.5946451 
1 1 1    7   10    3 f   3.2443   0.2316   10.521   1.5001   10.027   2.0508   11.090   2.2001   3.1626   0.3242   3.3259   0.3307 -0.1633015 0.4631610 
1 1 1    7   10    4 o   15.345   0.2574  239.475   7.6877  250.577   9.9342  222.900   12.138   15.803   0.3143   14.888   0.4077 0.9153900 0.5147650 
1 1 1    7   10    5 o   3.2863   0.3297   11.714   1.9078   9.5000   3.3160   12.809   2.3325   3.0051   0.5726   3.5675   0.3269 -0.5623722 0.6593708 
1 1 1    7   10    6 o   7.0121   0.2664   51.119   3.4780   52.100   6.1685   50.662   4.2112   7.0060   0.4402   7.0183   0.3000 -0.1232052E-01 0.5327397 
1 1 1    7   10    7 o   12.117   0.2922  141.295   7.0724  147.100   10.345  136.200   9.6911   12.356   0.4186   11.878   0.4079 0.4779253 0.5844917 
1 1 1    7   10    8 o   10.137   0.3136   98.380   6.3516   94.100   8.7274  103.200   9.2613   9.9009   0.4407   10.374   0.4464 -0.4732552 0.6272906 
1 1 1    7   10    9 o   5.4267   0.2944   28.536   3.0078   25.400   3.6064   35.700   5.4514   4.9848   0.3617   5.8685   0.4645 -0.8837094 0.5887125 
1 1 1    7   10   10 o   7.4177   0.2323   55.377   3.4248   55.549   5.1392   55.240   4.5934   7.4254   0.3461   7.4101   0.3099 0.1520491E-01 0.4645669 
1 1 1    7   10   11 o   4.4924   0.2422   20.247   2.0908   20.469   3.4872   20.122   2.6125   4.5082   0.3868   4.4767   0.2918 0.3153706E-01 0.4844837 
1 1 1    7   10   12 o   5.5178   0.2221   30.537   2.2549   30.801   4.0965   30.423   2.7008   5.5291   0.3705   5.5066   0.2452 0.2248812E-01 0.4442686 
1 1 1    7   10   13 o   3.7203   0.2715   13.213   1.9266   16.967   3.4037   11.444   2.3370   4.0801   0.4171   3.3606   0.3477 0.7195432 0.5430338 
1 1 1    7   10   14 o   1.8961   0.4189   3.8784   1.7239   3.9606   2.1486   3.7299   2.8882   1.9037   0.5396   1.8885   0.6409 0.1521730E-01 0.8378152 
1 1 1    7   10   15 o   2.6973   0.4149   7.7778   2.1730   6.5795   2.9286   9.2456   3.2412   2.4612   0.6003   2.9335   0.5730 -0.4722674 0.8298922 
1 1 1    7   10   16 f   2.5195   0.3478   6.6238   1.7062   9.1864   2.4942   4.3700   2.3391   3.0083   0.4146   2.0307   0.5585 0.9776492 0.6955463 
1 1 1    7   10   17 o   3.0075   0.5322   11.020   3.5217   3.0000   6.2478   14.756   4.2636   2.2328   0.9029   3.7822   0.5636 -1.549422 1.064408 
1 1 1    7   10   18 o   3.6456   0.3111   13.618   2.2683   13.572   3.1940   13.666   3.2219   3.6395   0.4388   3.6517   0.4412 -0.1219082E-01 0.6222172 
1 1 1    7   10   19 o   2.8529   0.4513   8.9973   2.4896   7.9492   3.8482   9.7517   3.2649   2.6863   0.7067   3.0194   0.5613 -0.3331313 0.9025147 
1 1 1    7   10   20 o   1.9775   0.7819   2.7000   4.5801   2.7000   4.5801   0.0000   0.0000   1.9775   0.7819  ?   ?       ?      ? 
1 1 1    7   10   21 o   2.1741   0.5024   4.9527   2.5287   3.9734   3.9297   5.6447   3.3035   2.0598   0.7440   2.2883   0.6754 -0.2285452 1.004799 
1 1 1    7   10   22 o   2.9142   0.5709   9.9834   3.4570   8.3000   5.4690   11.104   4.4614   2.6954   0.8812   3.1331   0.7262 -0.4376662 1.141845 
1 1 1    7   10   23 o   2.7475   0.4974   10.099   3.7017  -2.6000   6.6523   15.794   4.4551   1.7227   0.8006   3.7722   0.5905 -2.049513 0.9948488 
1 1 1    7   10   24 o   2.9547   0.4888   10.542   3.1000   15.601   4.3437   5.2903   4.4256   3.7532   0.5787   2.1563   0.7879 1.596894 0.9775476 
1 1 1    7   10   25 o   3.2018   0.4892   12.263   3.0365   14.514   4.5500   10.455   4.0773   3.4826   0.6776   2.9210   0.7058 0.5616250 0.9784483 
1 1 1    7   11    0 f   11.853   0.4238  141.600   10.017   0.0000   0.0000  141.600   10.017   11.853   0.4238   11.853   0.4238 -0.000000 0.000000 
1 1 1    7   11    1 o   6.0351   0.2604   36.259   2.9350   37.800   5.2272   35.549   3.5468   6.1209   0.4270   5.9494   0.2981 0.1714721 0.5207523 
1 1 1    7   11    2 o   9.7233   0.2906   94.986   5.6359  103.100   8.3514   88.200   7.6371   10.102   0.4134   9.3446   0.4086 0.7573586 0.5812432 
1 1 1    7   11    3 o   15.186   0.3090  235.208   9.3768  238.600   13.561  232.100   12.979   15.286   0.4436   15.086   0.4302 0.2003584 0.6179285 
1 1 1    7   11    4 f   5.8704   0.2688   37.252   2.9402   35.100   5.0836   38.334   3.6043   5.6702   0.4483   6.0706   0.2969 -0.4003949 0.5376558 
1 1 1    7   11    5 o   15.796   0.2667  237.973   7.8195  241.200   14.079  236.533   9.4031   16.000   0.4400   15.593   0.3015 0.4072342 0.5333822 
1 1 1    7   11    6 o   5.0400   0.2657   24.811   2.5688   24.800   4.2989   24.817   3.2036   5.0560   0.4251   5.0240   0.3188 0.3193045E-01 0.5314059 
1 1 1    7   11    7 o   7.1594   0.3061   45.752   4.3760   48.100   6.1223   43.300   6.2572   7.3185   0.4183   7.0002   0.4469 0.3182306 0.6121268 
1 1 1    7   11    8 o   11.011   0.3431  124.696   7.5473  131.800   10.715  117.700   10.633   11.330   0.4728   10.692   0.4972 0.6378794 0.6861351 
1 1 1    7   11    9 o   10.639   0.3433  114.963   7.2893  123.000   10.269  106.800   10.349   11.020   0.4659   10.258   0.5045 0.7625160 0.6866930 
1 1 1    7   11   10 o   3.9796   0.4639   16.000   3.6924   16.000   3.6924   0.0000   0.0000   3.9796   0.4639  ?   ?       ?      ? 
1 1 1    7   11   11 o   4.6171   0.3464   20.743   3.0515   24.400   5.3280   18.958   3.7224   4.9013   0.5435   4.3328   0.4296 0.5684915 0.6927744 
1 1 1    7   11   12 o   3.0213   0.3707   10.787   1.9134   6.7245   3.3818   12.701   2.3206   2.4968   0.6652   3.5457   0.3272 -1.048894 0.7413618 
1 1 1    7   11   13 o   3.1438   0.4590   11.259   2.6906   12.076   3.3216   9.7000   4.5887   3.3951   0.4892   2.8925   0.7768 0.5025463 0.9179762 
1 1 1    7   11   14 o   5.4554   0.2590   30.475   2.7831   30.030   4.3083   30.793   3.6460   5.4106   0.3981   5.5002   0.3314 -0.8959103E-01 0.5180371 
1 1 1    7   11   15 o   2.1509   0.4232   4.7250   1.8336   5.8146   3.0575   4.1129   2.2915   2.3295   0.6376   1.9723   0.5566 0.3572005 0.8464125 
1 1 1    7   11   16 f   5.4305   0.2289   29.666   2.4668   30.551   3.7508   28.992   3.2746   5.4988   0.3411   5.3621   0.3053 0.1366739 0.4577735 
1 1 1    7   11   17 o   2.4094   0.4191   5.6618   2.1125   2.7209   2.7119   10.200   3.3689   1.7264   0.6187   3.0923   0.5656 -1.365916 0.8382263 
1 1 1    7   11   18 o   2.9248   0.4410   9.0976   2.4241   8.5725   3.0272   10.036   4.0472   2.8272   0.5552   3.0223   0.6853 -0.1951144 0.8819924 
1 1 1    7   11   19 o   3.0409   0.6065   8.9413   3.7433   5.9093   4.5158   15.600   6.6921   2.3827   0.8014   3.6992   0.9106 -1.316578 1.213089 
1 1 1    7   11   20 o   2.7781   0.6143   7.7056   2.9587   8.7000   8.0770   7.5515   3.1798   2.9150   1.0645   2.6412   0.6137 0.2737560 1.228687 
1 1 1    7   11   21 o   2.7723   0.5735   9.4347   3.2831   3.8000   7.4303   10.802   3.6597   2.3845   0.9770   3.1601   0.6010 -0.7756033 1.147041 
1 1 1    7   11   22 f   2.7444   0.5837   9.5948   3.3099   5.0000   7.7291   10.627   3.6628   2.4045   0.9921   3.0843   0.6154 -0.6797619 1.167452 
1 1 1    7   11   23 o   2.3799   0.5465   6.3616   3.7574  -1.8657   5.8165   12.254   4.9223   1.6387   0.7571   3.1211   0.7883 -1.482368 1.092980 
1 1 1    7   11   24 o   2.1899   0.5468   5.5983   2.9836   5.1891   4.5300   5.9119   3.9651   2.1465   0.7950   2.2332   0.7510 -0.8673596E-01 1.093596 
1 1 1    7   11   25 o   1.6256   0.5038   0.9228   3.1236   1.1906   4.1895   0.5877   4.6872   1.6206   0.7017   1.6307   0.7230 -0.1012003E-01 1.007520 
1 1 1    7   12    0 o   6.3766   0.4207   39.100   5.3115   39.100   5.3115   0.0000   0.0000   6.3766   0.4207   6.3766   0.4207 -0.000000 0.000000 
1 1 1    7   12    1 o   7.6110   0.2449   54.866   3.5333   56.300   6.1203   54.149   4.3273   7.7412   0.3953   7.4807   0.2892 0.2604656 0.4898194 
1 1 1    7   12    2 o   13.375   0.2588  170.453   6.4625  180.900   11.613  165.767   7.7780   13.738   0.4226   13.011   0.2989 0.7274542 0.5176616 
1 1 1    7   12    3 o   7.5481   0.2465   55.403   3.5115   54.670   4.2857   56.900   6.1254   7.4470   0.2877   7.6492   0.4004 -0.2021728 0.4930634 
1 1 1    7   12    4 o   15.332   0.4455  227.000   13.661   0.0000   0.0000  227.000   13.661  ?   ?    15.332   0.4455      ?      ? 
1 1 1    7   12    5 o   7.5114   0.2588   53.233   3.6604   53.900   6.4157   52.911   4.4570   7.6146   0.4213   7.4082   0.3008 0.2064199 0.5176493 
1 1 1    7   12    6 o   10.261   0.2928  107.056   5.5216  113.000   10.125  104.540   6.5874   10.398   0.4869   10.123   0.3254 0.2751970 0.5855758 
1 1 1    7   12    7 o   7.1768   0.3322   52.439   4.7627   54.300   6.6670   50.500   6.8061   7.3104   0.4560   7.0431   0.4832 0.2672663 0.6643707 
1 1 1    7   12    8 o   7.9806   0.3418   64.595   5.4438   67.000   7.5568   62.000   7.8489   8.1391   0.4642   7.8221   0.5017 0.3169918 0.6835387 
1 1 1    7   12    9 o   2.2727   0.4986   5.1996   2.7131   7.7000   3.5743   1.8000   4.1676   2.6944   0.6669   1.8511   0.7413 0.8433717 0.9971452 
1 1 1    7   12   10 o   3.6022   0.5175   15.469   3.5423   20.300   4.4894   7.5000   5.7660   4.4747   0.5016   2.7296   0.9054 1.745073 1.035084 
1 1 1    7   12   11 o   3.9256   0.4677   17.973   3.2400   11.600   5.3619   21.639   4.0664   3.2419   0.8249   4.6092   0.4411 -1.367322 0.9354727 
1 1 1    7   12   12 o   4.4533   0.2799   20.837   2.4358   17.650   3.6612   23.367   3.2627   4.1250   0.4438   4.7816   0.3412 -0.6565676 0.5597736 
1 1 1    7   12   13 o   2.7357   0.4780   8.3923   2.6013   8.0696   3.6708   8.7177   3.6868   2.6804   0.6828   2.7910   0.6692 -0.1105824 0.9560502 
1 1 1    7   12   14 o   5.3217   0.3052   28.846   3.2472   29.581   4.5943   28.113   4.5902   5.3906   0.4261   5.2528   0.4369 0.1378303 0.6103333 
1 1 1    7   12   15 o   1.9042   0.5487   0.8153   3.5189  -2.8000   5.0229   4.3000   4.9312   1.5780   0.7195   2.2305   0.8287 -0.6525205 1.097476 
1 1 1    7   12   16 f   3.8701   0.2905   15.329   2.1778   14.937   3.5246   15.571   2.7697   3.8207   0.4612   3.9194   0.3533 -0.9866667E-01 0.5810229 
1 1 1    7   12   17 o   2.1808   0.6021   3.1805   3.7356   6.1000   6.1235   1.4500   4.7144   2.5060   0.9250   1.8556   0.7710 0.6503855 1.204182 
1 1 1    7   12   18 o   3.5962   0.3180   12.865   2.2134   8.9623   2.8930   18.375   3.4372   2.9494   0.4904   4.2430   0.4050 -1.293618 0.6360711 
1 1 1    7   12   19 f   2.9742   0.4832   9.5497   3.5165   18.032   4.8089  -0.1982   5.1552   4.1659   0.5772   1.7826   0.7751 2.383352 0.9664187 
1 1 1    7   12   20 o   1.8946   0.5201   1.3848   2.9745   5.6657   4.7086  -1.4582   3.8372   2.3586   0.8177   1.4306   0.6428 0.9279923 1.040161 
1 1 1    7   12   21 o   2.3279   0.5853   5.9795   3.5307  -3.1000   8.4986   7.8735   3.8815   2.0164   0.9255   2.6394   0.7168 -0.6230216 1.170639 
1 1 1    7   12   22 o   1.9867   0.4380   2.8227   2.5075   8.9929   3.6536  -2.6717   3.4477   2.7649   0.6681   1.2085   0.5665 1.556443 0.8759469 
1 1 1    7   12   23 o   2.3247   0.5724   6.1377   3.6986   10.143   4.9137   0.9023   5.6179   2.8340   0.8201   1.8153   0.7988 1.018696 1.144808 
1 1 1    7   12   24 o   2.8605   0.5301   10.077   3.5193   3.6545   4.8984   16.929   5.0595   1.9624   0.7974   3.7585   0.6988 -1.796064 1.060270 
1 1 1    7   13    0 o   5.3766   0.4508   28.400   4.7689   0.0000   0.0000   28.400   4.7689   5.3766   0.4508   5.3766   0.4508 -0.000000 0.000000 
1 1 1    7   13    1 o   12.484   0.3088  138.484   7.6837  148.100   11.448  130.600   10.366   12.900   0.4437   12.067   0.4295 0.8330269 0.6175214 
1 1 1    7   13    2 o   2.7200   0.3727   11.497   1.9282   13.100   3.1551   10.541   2.4361   2.7296   0.5948   2.7105   0.4494 0.1908326E-01 0.7454466 
1 1 1    7   13    3 o   7.7279   0.2762   61.562   4.0008   63.000   7.0225   60.871   4.8681   7.7465   0.4533   7.7093   0.3157 0.3717279E-01 0.5523926 
1 1 1    7   13    4 o   10.675   0.3280  115.421   7.0018   0.0000   0.0000  115.421   7.0018  ?   ?    10.675   0.3280      ?      ? 
1 1 1    7   13    5 o   6.4421   0.2934   42.727   3.4350   40.300   6.2553   43.775   4.1101   6.2914   0.4971   6.5928   0.3117 -0.3013902 0.5867710 
1 1 1    7   13    6 f   10.592   0.2873  111.791   5.6938  117.300   10.117  109.237   6.8884   10.764   0.4699   10.420   0.3305 0.3440599 0.5745531 
1 1 1    7   13    7 o   7.4112   0.3240   55.465   4.8011   57.200   6.8599   53.800   6.7218   7.5251   0.4558   7.2973   0.4606 0.2278438 0.6479823 
1 1 1    7   13    8 o   3.3138   0.4669   11.669   2.9805   12.800   3.9104   10.100   4.6041   3.5516   0.5505   3.0761   0.7542 0.4754336 0.9337226 
1 1 1    7   13    9 o   9.9407   0.3206  100.180   6.3593  108.500   9.0318   92.000   8.9555   10.355   0.4361   9.5262   0.4700 0.8288479 0.6411932 
1 1 1    7   13   10 o   10.205   0.3052  106.370   6.2231  110.400   8.7263  102.200   8.8774   10.407   0.4192   10.002   0.4438 0.4053469 0.6104905 
1 1 1    7   13   11 f   4.2904   0.3493   19.706   2.8437   12.693   3.9643   27.140   4.0815   3.4513   0.5743   5.1294   0.3978 -1.678104 0.6986597 
1 1 1    7   13   12 o   8.9577   0.2004   81.506   3.4695   81.006   5.6783   81.803   4.3827   8.9190   0.3183   8.9964   0.2436 -0.7739162E-01 0.4008283 
1 1 1    7   13   13 o   4.9218   0.3202   23.192   2.7603   28.000   5.6469   21.682   3.1641   5.2144   0.5415   4.6291   0.3418 0.5853910 0.6403032 
1 1 1    7   13   14 o   3.0698   0.4910   10.343   2.5423   9.1000   5.5190   10.678   2.8642   2.8990   0.8770   3.2405   0.4419 -0.3415074 0.9820800 
1 1 1    7   13   15 o   7.5834   0.2257   58.727   3.3063   55.647   5.3472   60.633   4.2070   7.4096   0.3608   7.7571   0.2712 -0.3474736 0.4513641 
1 1 1    7   13   16 o   8.4616   0.2291   74.182   3.7241   66.125   5.9876   79.266   4.7559   8.0608   0.3714   8.8624   0.2683 -0.8015680 0.4581884 
1 1 1    7   13   17 o   1.9143   0.5696   1.8252   3.2677   3.0038   3.5831  -4.0000   7.9658   1.8799   0.7049   1.9487   0.8950 -0.6876540E-01 1.139270 
1 1 1    7   13   18 o   3.7065   0.5082   13.715   3.3276   12.012   3.8910   18.350   6.4203   3.3487   0.6032   4.0644   0.8181 -0.7156961 1.016443 
1 1 1    7   13   19 o   1.9203   0.5703   0.9805   3.5884   2.7000   5.9518  -0.0014   4.4978   2.1526   0.8773   1.6879   0.7290 0.4647292 1.140656 
1 1 1    7   13   20 o   2.1097   0.6376   1.7976   4.4018   2.4448   5.1335   0.0000   8.5548   1.9989   0.8147   2.2206   0.9810 -0.2217097 1.275181 
1 1 1    7   13   21 o   2.3013   0.5825   5.9008   3.4071   5.3227   5.0051   6.4000   4.6510   2.2390   0.8343   2.3636   0.8131 -0.1246080 1.165019 
1 1 1    7   13   22 o   2.2338   0.6177   5.3804   3.8589   4.1529   4.7992   7.6256   6.4908   2.0182   0.7997   2.4494   0.9416 -0.4311574 1.235357 
1 1 1    7   13   23 o   2.1877   0.5282   5.6826   2.9212   2.9945   4.7258   7.3449   3.7162   1.9051   0.7797   2.4702   0.7127 -0.5651505 1.056361 
1 1 1    7   13   24 o   1.8546   0.5148   3.4249   2.6779   2.9063   3.3074   4.4123   4.5632   1.7162   0.6687   1.9929   0.7829 -0.2766758 1.029599 
1 1 1    7   14    1 o   11.399   0.2341  130.767   5.3347  126.728   7.4033  135.131   7.6940   11.216   0.3300   11.582   0.3322 -0.3653698 0.4682325 
1 1 1    7   14    2 o   3.9407   0.3234   15.929   2.4146   16.377   2.9969   15.100   4.0764   4.0293   0.3719   3.8522   0.5291 0.1771801 0.6467186 
1 1 1    7   14    3 o   5.3394   0.3165   29.889   3.0689   26.200   5.4810   31.573   3.7040   5.0770   0.5398   5.6018   0.3306 -0.5247607 0.6329828 
1 1 1    7   14    4 o   5.4941   0.3026   30.494   3.0276   30.400   5.5767   30.534   3.6052   5.4775   0.5091   5.5107   0.3271 -0.3322220E-01 0.6051017 
1 1 1    7   14    5 o   14.802   0.2770  224.289   7.8302  208.100   12.933  233.658   9.8384   14.356   0.4504   15.248   0.3226 -0.8918419 0.5540473 
1 1 1    7   14    6 o   5.0792   0.3128   24.826   2.8696   28.900   5.5545   23.343   3.3515   5.3411   0.5200   4.8174   0.3479 0.5237293 0.6256061 
1 1 1    7   14    7 o   7.4056   0.3394   55.567   5.0244   55.000   7.2150   56.100   7.0009   7.3670   0.4897   7.4442   0.4702 -0.7713699E-01 0.6788973 
1 1 1    7   14    8 o   1.9586   0.6709   3.7000   3.1653   3.7000   3.1653   0.0000   0.0000   1.9586   0.6709  ?   ?       ?      ? 
1 1 1    7   14    9 o   3.0893   0.5266   10.760   3.2159   11.700   4.3263   9.6000   4.8077   3.2607   0.6852   2.9178   0.8000 0.3428535 1.053281 
1 1 1    7   14   10 o   7.9215   0.3503   65.764   5.5037   64.000   7.2910   68.100   8.3915   7.8211   0.4661   8.0219   0.5230 -0.2007875 0.7005891 
1 1 1    7   14   11 o   8.3140   0.2781   70.434   4.4520   72.500   7.4104   69.267   5.5691   8.3818   0.4421   8.2462   0.3377 0.1356783 0.5562697 
1 1 1    7   14   12 f   6.6018   0.2691   44.323   3.5389   39.722   5.0031   48.930   5.0065   6.2531   0.4000   6.9505   0.3602 -0.6973119 0.5382859 
1 1 1    7   14   13 o   8.3860   0.2140   71.330   3.5023   68.744   5.5473   73.043   4.5161   8.2512   0.3362   8.5208   0.2650 -0.2696075 0.4280497 
1 1 1    7   14   14 o   7.2115   0.2266   53.141   3.1482   50.260   5.1238   54.888   3.9903   7.0419   0.3638   7.3811   0.2703 -0.3392062 0.4532306 
1 1 1    7   14   15 o   7.9842   0.2267   64.507   3.5388   64.870   5.6336   64.271   4.5482   7.9921   0.3524   7.9763   0.2851 0.1575327E-01 0.4533262 
1 1 1    7   14   16 o   2.1231   0.6333   4.8243   2.8929   0.0000   0.0000   4.8243   2.8929  ?   ?    2.1231   0.6333      ?      ? 
1 1 1    7   14   17 o   2.8888   0.5955   9.1268   3.7159   6.7500   5.0863   11.848   5.4418   2.5301   0.8506   3.2475   0.8336 -0.7174232 1.190957 
1 1 1    7   14   18 o   3.8725   0.4257   17.865   2.8679   8.0832   4.2894   25.773   3.8567   2.7111   0.7603   5.0340   0.3831 -2.322962 0.8513659 
1 1 1    7   14   19 o   2.5315   0.6151   6.7282   3.8308   8.3461   5.2563   4.8952   5.5948   2.7395   0.8608   2.3236   0.8787 0.4158731 1.230131 
1 1 1    7   14   20 o   2.9528   0.5371   10.129   3.3502   6.1234   4.7242   14.181   4.7518   2.3597   0.8190   3.5459   0.6949 -1.186218 1.074105 
1 1 1    7   14   21 o   2.4570   0.5272   7.6256   2.9024   5.3591   4.7517   8.9746   3.6657   2.1676   0.8119   2.7464   0.6727 -0.5787654 1.054382 
1 1 1    7   14   22 o   2.9954   0.6171   12.249   4.5069   4.6000   7.1418   17.312   5.8098   2.2386   0.9409   3.7522   0.7987 -1.513573 1.234158 
1 1 1    7   14   23 o   2.4270   0.6886   3.3621   4.4874  -0.5438   5.0657   17.600   9.6716   1.6120   0.7301   3.2420   1.1677 -1.629976 1.377143 
1 1 1    7   15    0 o   1.8471   0.7172   2.0000   2.8574   0.0000   0.0000   2.0000   2.8574   1.8471   0.7172   1.8471   0.7172 -0.000000 0.000000 
1 1 1    7   15    1 o   9.4630   0.3062   90.402   5.7896   88.900   8.3373   91.800   8.0460   9.3849   0.4442   9.5411   0.4216 -0.1562147 0.6124434 
1 1 1    7   15    2 o   9.2137   0.3261   85.520   5.9828   75.100   8.2464   97.100   8.6932   8.6192   0.4784   9.8082   0.4432 -1.188988 0.6521007 
1 1 1    7   15    3 o   8.2674   0.3110   69.100   5.1314   63.800   7.2568   74.400   7.2568   7.9469   0.4566   8.5880   0.4225 -0.6410708 0.6220748 
1 1 1    7   15    4 f   10.533   0.2714  113.441   5.3520  107.000   9.2454  116.688   6.5636   10.290   0.4492   10.776   0.3045 -0.4860163 0.5427282 
1 1 1    7   15    5 o   5.3146   0.3165   28.114   3.0763   29.800   5.7082   27.424   3.6521   5.4123   0.5273   5.2169   0.3500 0.1953750 0.6329259 
1 1 1    7   15    6 o   6.5419   0.2810   42.817   3.3215   44.700   6.2670   42.081   3.9169   6.6224   0.4732   6.4615   0.3031 0.1608477 0.5619192 
1 1 1    7   15    7 o   13.846   0.2955  196.094   8.1701  196.000   11.249  196.200   11.886   13.851   0.4061   13.841   0.4294 0.1018810E-01 0.5909649 
1 1 1    7   15    8 o   6.0251   0.3804   37.964   4.5500   35.400   6.0125   41.400   6.9605   5.8008   0.5182   6.2493   0.5569 -0.4485030 0.7607319 
1 1 1    7   15    9 o   11.897   0.2621  145.522   6.2153  145.200   8.4564  145.900   9.1660   11.896   0.3554   11.898   0.3852 -0.2329826E-02 0.5241154 
1 1 1    7   15   10 o   2.3524   0.7590   5.9000   4.0645   5.9000   4.0645   0.0000   0.0000   2.3524   0.7590  ?   ?       ?      ? 
1 1 1    7   15   11 o   5.3558   0.3324   27.356   3.4400   38.000   5.8368   21.692   4.2581   6.0997   0.4785   4.6119   0.4616 1.487792 0.6648533 
1 1 1    7   15   12 f   2.8387   0.6302   7.4745   4.2075   3.2000   5.4643   13.700   6.5944   2.1677   0.8551   3.5097   0.9260 -1.342096 1.260412 
1 1 1    7   15   13 o   5.2307   0.3395   28.240   3.5002   22.735   4.9332   33.820   4.9670   4.7013   0.5247   5.7601   0.4312 -1.058822 0.6790920 
1 1 1    7   15   14 o   3.7086   0.3834   13.946   2.7926   15.929   4.4862   12.692   3.5682   3.9112   0.5735   3.5060   0.5089 0.4052303 0.7667106 
1 1 1    7   15   15 o   3.7495   0.4017   12.915   2.7554   21.769   5.0669   9.1981   3.2833   4.5757   0.5537   2.9232   0.5820 1.652560 0.8033206 
1 1 1    7   15   16 o   7.9369   0.2443   64.296   3.6659   62.715   6.2645   65.120   4.5208   7.8429   0.3994   8.0308   0.2815 -0.1878724 0.4885910 
1 1 1    7   15   17 o   3.2789   0.7093   11.395   4.9760   8.7000   6.2165   16.200   8.3017   2.8327   0.9401   3.7251   1.0623 -0.8924329 1.418598 
1 1 1    7   15   18 f   3.0335   0.5211   9.4631   3.2607   15.917   5.1367   5.1070   4.2200   3.8226   0.6976   2.2444   0.7744 1.578199 1.042267 
1 1 1    7   15   19 o   2.0940   0.5608   3.9814   3.2878   2.1709   5.0685   5.2965   4.3199   1.9454   0.8031   2.2426   0.7829 -0.2972481 1.121596 
1 1 1    7   15   20 o   2.8060   0.6697   10.565   4.2349   11.411   4.6357   6.3000   10.412   3.0700   0.7592   2.5420   1.1035 0.5279851 1.339441 
1 1 1    7   15   21 o   1.6330   0.5141  -0.0055   3.3736  -0.7345   5.1703   0.5350   4.4518   1.6337   0.7390   1.6322   0.7148 0.1422882E-02 1.028109 
1 1 1    7   15   22 o   2.0715   0.6441   2.4338   5.1570   3.1000   6.9167   1.6000   7.7385   2.0891   0.9031   2.0539   0.9186 0.3521204E-01 1.288172 
1 1 1    7   15   23 o   1.9638   0.5128   3.5426   3.0332   7.9407   4.3077  -0.7824   4.2718   2.4639   0.7799   1.4637   0.6659 1.000221 1.025517 
1 1 1    7   16    0 o   3.7079   0.5186   10.726   2.7270   12.800   4.1886   9.2000   3.5927   3.9904   0.7104   3.4253   0.7556 -0.000000 0.000000 
1 1 1    7   16    1 o   10.261   0.2158  106.023   4.4287  108.000   6.3312  104.129   6.1971   10.355   0.3057   10.168   0.3047 0.1870251 0.4316507 
1 1 1    7   16    2 o   9.5526   0.2631   92.604   4.6267   91.500   8.3462   93.094   5.5591   9.4899   0.4397   9.6153   0.2891 -0.1254158 0.5262489 
1 1 1    7   16    3 o   12.401   0.2890  155.890   7.1548  151.400   9.7630  161.100   10.516   12.213   0.3997   12.589   0.4176 -0.3765612 0.5780985 
1 1 1    7   16    4 o   10.067   0.2913  103.161   5.8525   94.400   8.0663  112.900   8.5045   9.6130   0.4196   10.521   0.4042 -0.9078188 0.5825654 
1 1 1    7   16    5 o   16.710   0.2467  287.634   7.7290  276.000   13.361  293.486   9.4755   16.394   0.4075   17.025   0.2783 -0.6308250 0.4934413 
1 1 1    7   16    6 o   11.104   0.3047  127.940   6.7541  128.900   9.8847  127.100   9.2504   11.131   0.4440   11.078   0.4175 0.5307865E-01 0.6094825 
1 1 1    7   16    7 o   5.8102   0.5488   35.900   6.3772   35.900   6.3772   0.0000   0.0000   5.8102   0.5488  ?   ?       ?      ? 
1 1 1    7   16    8 o   6.9238   0.5356   50.000   7.4164   0.0000   0.0000   50.000   7.4164  ?   ?    6.9238   0.5356      ?      ? 
1 1 1    7   16    9 f   5.9236   0.5264   36.100   6.2364   36.100   6.2364   0.0000   0.0000   5.9236   0.5264  ?   ?       ?      ? 
1 1 1    7   16   11 o   4.2471   0.4578   20.665   3.4449   13.400   5.4842   25.400   4.4273   3.4980   0.8011   4.9962   0.4431 -1.498289 0.9155003 
1 1 1    7   16   12 o   10.788   0.2528  115.643   5.2166  126.000   8.9318  110.281   6.4265   11.128   0.4013   10.448   0.3076 0.6799841 0.5056243 
1 1 1    7   16   13 o   4.0891   0.4247   17.587   3.3507   14.185   4.5684   21.548   4.9293   3.6208   0.6550   4.5575   0.5408 -0.9366758 0.8493773 
1 1 1    7   16   14 o   3.6958   0.4211   16.059   2.6734   10.617   4.5924   18.848   3.2880   3.0905   0.7505   4.3011   0.3822 -1.210524 0.8422101 
1 1 1    7   16   15 o   3.4177   0.4175   11.666   2.6252   14.478   4.7288   10.413   3.1562   3.6562   0.6714   3.1792   0.4964 0.4770203 0.8349863 
1 1 1    7   16   16 o   1.7527   0.5699  -3.9698   4.6184  -2.2000   6.3942  -5.9000   6.6778   1.8348   0.8266   1.6706   0.7848 0.1641363 1.139797 
1 1 1    7   16   17 o   3.4113   0.7710   13.568   5.9521   14.400   8.3308   12.700   8.5069   3.5032   1.0810   3.3193   1.0997 0.1838796 1.542019 
1 1 1    7   16   18 f   3.9895   0.7113   19.992   6.6311   30.300   8.8953   7.1000   9.9483   5.1884   0.8572   2.7906   1.1354 2.397784 1.422690 
1 1 1    7   16   19 o   2.5793   0.5931   8.1126   3.6925   4.9030   5.5827   10.609   4.9231   2.2095   0.8666   2.9490   0.8099 -0.7394600 1.186154 
1 1 1    7   16   20 f   3.1643   0.5755   12.776   3.7181   10.172   5.2137   15.470   5.3038   2.7911   0.8542   3.5375   0.7714 -0.7463973 1.150926 
1 1 1    7   16   21 f   4.3243   1.1502   27.600   10.121   0.0000   0.0000   27.600   10.121  ?   ?    4.3243   1.1502      ?      ? 
1 1 1    7   16   22 o   2.5933   0.6339   10.015   4.2083   11.515   4.6040   2.4000   10.376   2.9987   0.7652   2.1880   1.0109 0.8106890 1.267836 
1 1 1    7   17    0 o   8.3974   0.4285   72.300   7.1539   0.0000   0.0000   72.300   7.1539   8.3974   0.4285   8.3974   0.4285 -0.000000 0.000000 
1 1 1    7   17    1 o   8.2154   0.3086   69.980   5.0650   74.300   7.2678   65.900   7.0627   8.4666   0.4292   7.9642   0.4434 0.5023685 0.6171061 
1 1 1    7   17    2 o   11.347   0.2504  133.153   5.3328  128.900   9.2106  135.298   6.5406   11.158   0.4127   11.536   0.2835 -0.3780260 0.5007169 
1 1 1    7   17    3 o   6.7156   0.3331   49.218   3.8699   43.000   7.3966   51.561   4.5410   6.3285   0.5844   7.1028   0.3197 -0.7742705 0.6661059 
1 1 1    7   17    4 o   5.3455   0.4691   29.900   5.0148   0.0000   0.0000   29.900   5.0148  ?   ?    5.3455   0.4691      ?      ? 
1 1 1    7   17    5 o   7.6228   0.2907   61.092   3.9648   56.900   7.3592   62.806   4.7061   7.3826   0.4984   7.8629   0.2993 -0.4803348 0.5813527 
1 1 1    7   17    6 o   18.120   0.1708  329.492   6.1361  320.900   8.1093  341.000   9.3852   17.853   0.2271   18.388   0.2552 -0.5343838 0.3416263 
1 1 1    7   17    7 o   13.082   0.2570  174.006   6.6992  165.100   9.7406  182.000   9.2284   12.755   0.3818   13.410   0.3441 -0.6553621 0.5140020 
1 1 1    7   17    8 o   9.2049   0.3189   86.337   5.8579   93.500   8.3214   79.300   8.2478   9.5899   0.4339   8.8200   0.4676 0.7698574 0.6378492 
1 1 1    7   17    9 o   2.4620   0.6243   5.7262   3.8924   6.0000   5.7875   5.5000   5.2598   2.5140   0.9035   2.4100   0.8618 0.1039319 1.248631 
1 1 1    7   17   10 o   2.3822   0.6322   4.9613   4.0902   4.1000   6.0195   5.7000   5.5748   2.3148   0.9021   2.4497   0.8859 -0.1348650 1.264336 
1 1 1    7   17   11 o   2.7681   0.6109   6.5954   3.2073   12.800   7.1015   5.0056   3.5948   3.3428   0.9912   2.1933   0.7143 1.149525 1.221737 
1 1 1    7   17   12 o   3.6384   0.7181   14.534   5.0403   0.0000   0.0000   14.534   5.0403  ?   ?    3.6384   0.7181      ?      ? 
1 1 1    7   17   13 o   3.1670   0.6172   11.709   4.1991   7.5000   6.4593   14.790   5.5261   2.6872   0.9557   3.6468   0.7812 -0.9596341 1.234344 
1 1 1    7   17   14 o   2.9387   0.5305   9.6866   3.3043   13.625   4.5818   5.4188   4.7697   3.5453   0.6708   2.3322   0.8221 1.213082 1.061031 
1 1 1    7   17   15 o   3.4579   0.4578   12.698   3.0261   14.447   4.6551   11.418   3.9823   3.6614   0.6600   3.2544   0.6346 0.4069607 0.9155988 
1 1 1    7   17   16 o   1.8203   0.5395   1.0130   3.3306   2.1374   4.7223  -0.1000   4.6982   1.9304   0.7835   1.7102   0.7418 0.2201996 1.078954 
1 1 1    7   17   17 f   3.3453   0.6056   12.904   4.0326   13.664   6.2174   12.353   5.2982   3.4110   0.8988   3.2796   0.8120 0.1313300 1.211281 
1 1 1    7   17   18 o   2.1975   0.6075   4.0099   4.0548   0.6017   5.5580   7.8879   5.9287   1.8246   0.7989   2.5704   0.9154 -0.7458577 1.214990 
1 1 1    7   17   19 o   1.7236   0.5684  -3.3181   4.9829   0.7000   6.5853  -8.7000   7.6214   1.8857   0.8451   1.5616   0.7603 0.3241829 1.136753 
1 1 1    7   17   20 o   3.2142   0.6746   11.640   3.8731   18.900   8.9872   9.9837   4.2921   3.5631   1.1264   2.8654   0.7428 0.6976755 1.349286 
1 1 1    7   17   21 o   2.1517   0.6835   1.9451   4.2965   0.4718   4.6293   11.100   11.540   1.6253   0.7196   2.6782   1.1621 -1.052846 1.366912 
1 1 1    7   18    0 f   4.4579   0.5135   16.186   3.4353   19.900   5.1459   13.200   4.6141   4.8699   0.6462   4.0459   0.7981 -0.000000 0.000000 
1 1 1    7   18    1 o   7.0086   0.2767   49.665   3.5873   51.300   6.4792   48.942   4.3079   7.0652   0.4585   6.9520   0.3098 0.1131902 0.5533896 
1 1 1    7   18    2 o   8.0026   0.2687   66.746   3.9744   60.800   6.9541   69.630   4.8433   7.7032   0.4514   8.3019   0.2917 -0.5986733 0.5374297 
1 1 1    7   18    3 o   8.0336   0.2716   65.355   3.9632   66.200   7.3559   65.009   4.7045   8.0428   0.4573   8.0243   0.2931 0.1841640E-01 0.5431865 
1 1 1    7   18    4 o   11.442   0.2234  130.982   4.7466  135.600   8.5274  128.910   5.7135   11.567   0.3686   11.318   0.2524 0.2488117 0.4467489 
1 1 1    7   18    5 o   4.2779   0.4235   20.196   3.1482   16.500   5.5814   21.921   3.8126   3.9092   0.7410   4.6465   0.4103 -0.7373154 0.8469899 
1 1 1    7   18    6 o   3.8364   0.5223   16.124   3.8636   19.600   5.2745   12.100   5.6754   4.3585   0.6051   3.3142   0.8516 1.044322 1.044696 
1 1 1    7   18    7 o   9.9118   0.3009   99.839   5.9588   98.700   8.5785  100.900   8.2834   9.8536   0.4353   9.9700   0.4154 -0.1164618 0.6017094 
1 1 1    7   18    8 o   4.8149   0.7019   24.300   6.7589   24.300   6.7589   0.0000   0.0000   4.8149   0.7019  ?   ?       ?      ? 
1 1 1    7   18    9 f   12.384   0.2882  153.908   7.0391  170.000   11.105  143.100   9.1009   12.904   0.4303   11.864   0.3835 1.039878 0.5764211 
1 1 1    7   18   10 o   2.6063   0.6607   6.8012   4.3433   8.0000   6.6300   5.9000   5.7486   2.7529   0.9694   2.4597   0.8981 0.2932501 1.321450 
1 1 1    7   18   11 o   3.8803   0.5440   18.979   3.7790   10.500   6.7036   22.929   4.5752   3.0442   0.9740   4.7164   0.4850 -1.672184 1.088052 
1 1 1    7   18   12 o   6.3747   0.3551   42.406   4.2670   40.400   7.2727   43.459   5.2692   6.2237   0.5843   6.5257   0.4037 -0.3019638 0.7101899 
1 1 1    7   18   13 o   7.3345   0.4203   54.934   6.1653   0.0000   0.0000   54.934   6.1653  ?   ?    7.3345   0.4203      ?      ? 
1 1 1    7   18   14 o   3.7641   0.6429   15.049   4.8118   22.800   7.7478   10.182   6.1394   4.5102   0.8905   3.0181   0.9274 1.492100 1.285753 
1 1 1    7   18   15 o   4.7886   0.4124   23.469   3.9073   28.762   5.9831   19.533   5.1595   5.2551   0.5693   4.3221   0.5969 0.9330091 0.8248113 
1 1 1    7   18   16 o   2.9244   0.6440   9.6842   4.2319   7.1247   5.7107   12.802   6.3025   2.5608   0.8998   3.2881   0.9214 -0.7272944 1.287939 
1 1 1    7   18   17 o   3.1362   0.7483   11.611   4.6279   0.0000   0.0000   11.611   4.6279  ?   ?    3.1362   0.7483      ?      ? 
1 1 1    7   18   18 o   2.0935   0.6488   2.8354   5.1960   1.5000   8.0347   3.7954   6.8123   2.0620   0.9280   2.1250   0.9070 -0.6292772E-01 1.297671 
1 1 1    7   18   19 o   2.4942   0.7030   7.3096   5.1440   6.5420   6.4962   8.6000   8.4228   2.3779   0.9341   2.6104   1.0509 -0.2324955 1.406058 
1 1 1    7   18   20 o   2.7970   0.6248   9.4957   3.8622   6.3672   4.7771   15.400   6.5627   2.2667   0.8200   3.3274   0.9430 -1.060684 1.249690 
1 1 1    7   19    1 o   6.9852   0.4888   49.800   6.8289   49.800   6.8289   0.0000   0.0000   6.9852   0.4888  ?   ?       ?      ? 
1 1 1    7   19    2 o   5.2982   0.4314   29.609   4.4567   23.300   6.5021   35.200   6.1206   4.7318   0.6871   5.8646   0.5218 -1.132806 0.8627648 
1 1 1    7   19    3 o   4.5659   0.4289   23.337   3.3213   18.200   6.0204   25.585   3.9821   4.1077   0.7608   5.0241   0.3963 -0.9164038 0.8578695 
1 1 1    7   19    4 o   3.3804   0.4880   10.532   2.9282   17.300   5.7435   8.1555   3.4038   4.0056   0.7443   2.7552   0.6312 1.250405 0.9759587 
1 1 1    7   19    5 o   6.6643   0.3164   44.464   3.9049   47.400   7.0922   43.187   4.6778   6.7968   0.5217   6.5317   0.3581 0.2650647 0.6327913 
1 1 1    7   19    6 o   5.4892   0.4200   31.112   4.6000   33.600   6.7895   29.000   6.2543   5.6903   0.5966   5.2881   0.5914 0.4021692 0.8400046 
1 1 1    7   19    7 o   2.2221   0.8744   3.7000   5.7018   0.0000   0.0000   3.7000   5.7018  ?   ?    2.2221   0.8744      ?      ? 
1 1 1    7   19    8 o   8.7126   0.4413   77.800   7.6895   77.800   7.6895   0.0000   0.0000   8.7126   0.4413  ?   ?       ?      ? 
1 1 1    7   19   10 o   5.8522   0.4821   35.831   5.5843   33.300   7.3002   39.400   8.6701   5.6214   0.6493   6.0829   0.7127 -0.4615483 0.9641054 
1 1 1    7   19   11 o   2.8785   0.6197   9.7049   3.7366   5.5000   7.9468   10.898   4.2338   2.6013   1.0295   3.1558   0.6900 -0.5545082 1.239402 
1 1 1    7   19   12 o   3.9931   0.6075   20.136   4.6037   10.600   8.0654   24.744   5.6067   3.1052   1.0706   4.8809   0.5744 -1.775651 1.214951 
1 1 1    7   19   13 o   2.6255   0.6875   4.1284   4.6596   12.800   8.6228   0.5519   5.5377   3.3461   1.1071   1.9049   0.8156 1.441138 1.375062 
1 1 1    7   19   14 o   2.8373   0.9084   9.0000   5.8308   0.0000   0.0000   9.0000   5.8308  ?   ?    2.8373   0.9084      ?      ? 
1 1 1    7   19   15 o   3.5125   0.6226   9.2335   4.4432   2.8119   5.0928   29.700   9.0919   2.0134   0.8148   5.0116   0.9417 -2.998202 1.245276 
1 1 1    7   19   16 o   2.2808   0.6851   3.5569   5.1073   6.7000   9.0752   2.1000   6.1787   2.5562   1.0665   2.0053   0.8601 0.5509570 1.370115 
1 1 1    7   19   17 o   2.9983   0.7591   12.464   5.3762   10.700   6.3764   16.800   9.9987   2.7905   0.9523   3.2061   1.1823 -0.4156396 1.518108 
1 1 1    7   19   18 o   1.9328   0.5978   1.6014   4.3780  -4.4000   8.5573   3.7292   5.0953   1.8484   0.8744   2.0172   0.8155 -0.1688510 1.195686 
1 1 1    7   19   19 f   2.7881   0.6539   8.2809   4.1957   18.600   7.7465   3.9970   4.9912   3.5735   1.0284   2.0026   0.8080 1.570938 1.307882 
1 1 1    7   19   20 o   2.6233   0.8405   9.3717   4.9913   0.0000   0.0000   9.3717   4.9913  ?   ?    2.6233   0.8405      ?      ? 
1 1 1    7   20    0 o   14.893   0.2839  223.000   8.4489  223.000   8.4489   0.0000   0.0000   14.893   0.2839   14.893   0.2839 -0.000000 0.000000 
1 1 1    7   20    1 f   14.681   0.1785  215.552   4.8873  221.200   8.6966  212.945   5.9086   14.803   0.2937   14.560   0.2029 0.2430859 0.3570141 
1 1 1    7   20    2 o   12.967   0.2036  168.368   4.8930  173.300   8.8094  166.167   5.8841   13.082   0.3367   12.853   0.2289 0.2285976 0.4071499 
1 1 1    7   20    3 o   21.583   0.0725  469.150   2.9805  457.200   5.0214  475.650   3.7035   21.365   0.1175   21.800   0.0849 -0.4351673 0.1449989 
1 1 1    7   20    4 o   2.8375   0.5573   9.0807   3.3161   7.2000   5.0565   10.500   4.3926   2.5891   0.8473   3.0860   0.7242 -0.4968612 1.114632 
1 1 1    7   20    5 o   19.106   0.1505  363.764   5.0537  374.300   9.9490  360.100   5.8670   19.265   0.2582   18.947   0.1548 0.3176041 0.3010747 
1 1 1    7   20    6 o   11.330   0.2981  131.393   6.7371  130.700   9.8615  132.000   9.2256   11.292   0.4367   11.367   0.4058 -0.7493305E-01 0.5961086 
1 1 1    7   20    7 o   13.796   0.2695  194.777   7.3951  183.500   10.838  204.600   10.116   13.405   0.4043   14.187   0.3565 -0.7825117 0.5390050 
1 1 1    7   20    8 o   9.1375   0.4352   85.500   7.9530   0.0000   0.0000   85.500   7.9530  ?   ?    9.1375   0.4352      ?      ? 
1 1 1    7   20    9 o   10.067   0.4794  104.200   9.6519  104.200   9.6519   0.0000   0.0000   10.067   0.4794  ?   ?       ?      ? 
1 1 1    7   20   11 o   3.2686   0.6429   11.931   4.9434   19.200   6.7836   3.7000   7.2188   4.1512   0.8458   2.3859   0.9686 1.765303 1.285855 
1 1 1    7   20   12 o   12.187   0.2780  157.813   6.1263  135.400   10.930  168.080   7.3976   11.475   0.4762   12.899   0.2868 -1.423562 0.5559014 
1 1 1    7   20   13 o   4.0492   0.6339   20.396   4.8425   14.000   8.5815   23.384   5.8656   3.4018   1.1034   4.6967   0.6244 -1.294882 1.267839 
1 1 1    7   20   14 o   5.8695   0.5668   43.489   5.3903   28.800   9.6288   50.193   6.5052   4.8098   1.0319   6.9292   0.4694 -2.119487 1.133624 
1 1 1    7   20   15 f   6.3596   0.5327   43.869   6.7755   0.0000   0.0000   43.869   6.7755  ?   ?    6.3596   0.5327      ?      ? 
1 1 1    7   20   16 o   2.6059   0.6312   8.9777   3.9555   8.1830   6.3853   9.4725   5.0387   2.5080   0.9408   2.7038   0.8417 -0.1957502 1.262419 
1 1 1    7   20   17 o   2.8632   0.7554   10.405   5.6251   16.400   9.5302   7.2000   6.9684   3.2713   1.1611   2.4551   0.9665 0.8162005 1.510739 
1 1 1    7   20   18 o   2.5212   0.6746   8.5423   4.6598   7.8801   6.3916   9.2936   6.8081   2.4498   0.9361   2.5925   0.9717 -0.1427593 1.349273 
1 1 1    7   20   19 o   4.0326   0.4535   18.545   3.5884   22.385   5.8055   16.171   4.5649   4.3323   0.6700   3.7330   0.6114 0.5993106 0.9070737 
1 1 1    7   21    0 f   10.785   0.3868  117.900   8.3198  117.900   8.3198   0.0000   0.0000   10.785   0.3868   10.785   0.3868 -0.000000 0.000000 
1 1 1    7   21    1 o   8.2859   0.4645   70.600   7.6968   0.0000   0.0000   70.600   7.6968  ?   ?    8.2859   0.4645      ?      ? 
1 1 1    7   21    2 o   14.253   0.2048  200.546   5.2816  216.800   10.026  194.303   6.2136   14.612   0.3431   13.894   0.2236 0.7181349 0.4095194 
1 1 1    7   21    3 o   11.519   0.2288  136.733   4.9870  127.200   8.3962  141.929   6.1989   11.177   0.3756   11.861   0.2613 -0.6844463 0.4575738 
1 1 1    7   21    4 o   4.5816   0.5089   26.694   3.6528   15.200   6.8830   31.200   4.3098   3.6312   0.9403   5.5321   0.3895 -1.900917 1.017810 
1 1 1    7   21    5 o   10.602   0.2665  114.856   5.0558  113.400   9.5524  115.423   5.9589   10.513   0.4543   10.691   0.2787 -0.1785202 0.5329921 
1 1 1    7   21    6 f   13.641   0.2540  189.175   6.8849  187.900   10.314  190.200   9.2470   13.587   0.3795   13.695   0.3376 -0.1079674 0.5079612 
1 1 1    7   21    7 o   3.1936   0.5913   9.2477   4.0778   20.300   6.9716   3.5000   5.0275   4.2649   0.8472   2.1223   0.8251 2.142653 1.182610 
1 1 1    7   21    8 o   6.4211   0.6219   43.100   7.9861   0.0000   0.0000   43.100   7.9861  ?   ?    6.4211   0.6219      ?      ? 
1 1 1    7   21    9 o   7.0651   0.5700   51.800   8.0540   0.0000   0.0000   51.800   8.0540  ?   ?    7.0651   0.5700      ?      ? 
1 1 1    7   21   12 o   2.5369   0.6499   6.8006   4.3064   8.5000   6.0039   5.0000   6.1802   2.7292   0.9241   2.3447   0.9139 0.3844831 1.299701 
1 1 1    7   21   13 o   2.6927   0.6835   6.3304   4.3468   15.600   8.5474   3.0968   5.0484   3.3911   1.1013   1.9943   0.8098 1.396759 1.366990 
1 1 1    7   21   14 o   2.5865   0.6908   8.7009   4.6740   7.4000   9.3580   9.1333   5.3951   2.5190   1.0688   2.6540   0.8756 -0.1350086 1.381666 
1 1 1    7   21   15 o   4.5933   0.6462   27.144   5.4063   27.200   9.5771   27.118   6.5496   4.3358   1.1021   4.8507   0.6751 -0.5149002 1.292420 
1 1 1    7   21   16 o   3.0522   0.7202   12.871   5.1001   14.200   7.9488   11.941   6.6491   3.1415   1.0633   2.9629   0.9718 0.1785624 1.440450 
1 1 1    7   21   17 o   4.4750   0.7200   25.932   5.9735   38.600   10.802   20.351   7.1695   5.1135   1.0896   3.8365   0.9414 1.276924 1.439960 
1 1 1    7   22    1 o   6.9439   0.3743   49.572   5.1811   55.300   7.6423   44.700   7.0482   7.3159   0.5223   6.5718   0.5362 0.7441425 0.7485694 
1 1 1    7   22    2 o   9.0147   0.3239   82.944   5.7761   85.900   8.9080   80.800   7.5873   9.1378   0.4874   8.8915   0.4267 0.2463226 0.6477809 
1 1 1    7   22    3 f   13.541   0.2205  179.493   5.3408  199.100   10.393  172.456   6.2259   13.995   0.3713   13.088   0.2378 0.9071054 0.4409440 
1 1 1    7   22    4 o   3.8462   0.5485   18.402   3.5562   11.600   7.0648   20.710   4.1157   3.1971   0.9969   4.4954   0.4578 -1.298287 1.097017 
1 1 1    7   22    5 o   4.7521   0.4343   21.585   3.7393   28.500   7.3454   19.166   4.3443   5.1894   0.7077   4.3147   0.5034 0.8747172 0.8685170 
1 1 1    7   22    6 o   3.8016   0.8846   16.300   6.5998   0.0000   0.0000   16.300   6.5998  ?   ?    3.8016   0.8846      ?      ? 
1 1 1    7   22    7 o   2.1378   0.6371   1.6381   4.4297   2.5000   7.6309   1.2000   5.4400   2.3293   0.9754   1.9463   0.8197 0.3830079 1.274143 
1 1 1    7   22    8 f   14.003   0.2572  199.586   7.1803  196.800   10.539  202.000   9.8089   13.902   0.3791   14.105   0.3477 -0.2025394 0.5143826 
1 1 1    7   22    9 o   9.4261   0.3558   92.179   6.7051   93.900   9.4053   90.400   9.5616   9.5218   0.4939   9.3304   0.5124 0.1914110 0.7116649 
1 1 1    7   22   10 f   11.930   0.4695  147.900   11.201   0.0000   0.0000  147.900   11.201  ?   ?    11.930   0.4695      ?      ? 
1 1 1    7   22   11 o   5.0939   0.5818   31.872   5.3594   17.900   7.7464   44.700   7.4227   3.7421   1.0111   6.4458   0.5758 -2.703775 1.163534 
1 1 1    7   22   12 o   3.6623   0.7272   18.526   5.6441   14.800   7.8562   22.500   8.1139   3.2335   1.0561   4.0910   1.0001 -0.8574939 1.454470 
1 1 1    7   22   13 f   2.8830   0.6678   12.049   4.5785   7.6000   9.1689   13.527   5.2846   2.5030   1.0598   3.2629   0.8128 -0.7598498 1.335580 
1 1 1    7   22   14 o   2.5074   0.6995   7.7364   5.0353   4.4000   10.251   8.7974   5.7807   2.3984   1.0660   2.6165   0.9061 -0.2181432 1.399052 
1 1 1    7   22   15 o   4.0745   0.7571   21.035   5.6794   31.900   11.157   17.235   6.5984   4.5394   1.2077   3.6097   0.9133 0.9296908 1.514165 
1 1 1    7   22   16 o   1.8678   0.6133  -0.2092   4.5657   2.1000   9.8013  -0.8492   5.1597   2.1459   0.9883   1.5896   0.7265 0.5562990 1.226588 
1 1 1    7   23    1 o   18.510   0.1294  341.750   4.5689  351.300   7.7683  336.700   5.6493   18.696   0.2078   18.324   0.1542 0.3717747 0.2587012 
1 1 1    7   23    2 o   12.820   0.2589  166.011   6.6067  176.500   9.9365  157.700   8.8451   13.175   0.3771   12.465   0.3548 0.7095041 0.5177771 
1 1 1    7   23    3 o   15.548   0.1781  245.320   5.1668  238.700   9.0589  248.512   6.2903   15.370   0.2947   15.726   0.2000 -0.3567762 0.3561547 
1 1 1    7   23    4 o   13.042   0.2315  173.489   5.4911  169.600   10.084  175.129   6.5470   12.900   0.3908   13.183   0.2483 -0.2826042 0.4630473 
1 1 1    7   23    5 f   11.829   0.2574  143.380   5.5901  139.800   10.083  144.969   6.7169   11.680   0.4316   11.978   0.2804 -0.2977943 0.5147100 
1 1 1    7   23    6 o   11.205   0.3151  129.100   6.9171  129.700   10.936  128.700   8.9305   11.195   0.4884   11.215   0.3981 -0.2036381E-01 0.6301431 
1 1 1    7   23    7 f   6.8419   0.5189   48.900   7.1009   0.0000   0.0000   48.900   7.1009  ?   ?    6.8419   0.5189      ?      ? 
1 1 1    7   23    8 o   4.8079   0.5598   25.807   5.2361   29.900   8.0461   22.800   6.8962   5.1645   0.7790   4.4514   0.8042 0.7130795 1.119623 
1 1 1    7   23    9 f   3.9449   0.6980   19.897   5.5177   22.400   7.8898   17.500   7.7195   4.2246   0.9561   3.6653   1.0172 0.5592413 1.395983 
1 1 1    7   23   10 o   1.8517   0.5980  -0.5005   4.6226  -2.2000   8.5563   0.2000   5.4934   1.9494   0.9067   1.7540   0.7799 0.1954577 1.195951 
1 1 1    7   23   11 o   2.3279   0.9857   5.7000   7.9326   0.0000   0.0000   5.7000   7.9326  ?   ?    2.3279   0.9857      ?      ? 
1 1 1    7   23   12 o   2.8452   1.0920   11.500   8.7201   0.0000   0.0000   11.500   8.7201  ?   ?    2.8452   1.0920      ?      ? 
1 1 1    7   23   13 o   2.1774   0.9232   4.0000   6.9746   0.0000   0.0000   4.0000   6.9746  ?   ?    2.1774   0.9232      ?      ? 
1 1 1    7   23   14 o   2.4945   0.8797   8.2201   5.4622   0.0000   0.0000   8.2201   5.4622  ?   ?    2.4945   0.8797      ?      ? 
1 1 1    7   23   15 o   2.1273   0.6718   0.3841   4.9174   13.200   10.299  -3.4000   5.5965   2.7629   1.1430   1.4918   0.7061 1.271165 1.343569 
1 1 1    7   24    0 o   15.049   0.2847  228.200   8.5616  228.200   8.5616   0.0000   0.0000   15.049   0.2847   15.049   0.2847 -0.000000 0.000000 
1 1 1    7   24    1 o   5.2649   0.4793   30.378   4.9005   26.500   7.5503   33.200   6.4416   4.9167   0.7678   5.6131   0.5738 -0.6963840 0.9585325 
1 1 1    7   24    2 o   4.4440   0.7922   22.300   6.7827   0.0000   0.0000   22.300   6.7827  ?   ?    4.4440   0.7922      ?      ? 
1 1 1    7   24    3 o   11.484   0.2931  136.021   6.7046  135.100   9.9058  136.800   9.1079   11.432   0.4332   11.536   0.3948 -0.1036186 0.5861039 
1 1 1    7   24    4 o   6.4309   0.3602   43.962   4.1786   42.200   7.6914   44.699   4.9772   6.2680   0.6135   6.5939   0.3774 -0.3259258 0.7203312 
1 1 1    7   24    5 o   14.607   0.2217  217.128   5.7604  219.600   11.052  216.206   6.7498   14.594   0.3786   14.620   0.2308 -0.2586174E-01 0.4434586 
1 1 1    7   24    6 o   13.459   0.2691  188.218   7.1837  183.600   10.786  191.900   9.6303   13.277   0.4062   13.641   0.3530 -0.3634892 0.5381492 
1 1 1    7   24    7 o   5.6990   0.5484   38.131   6.2119   39.700   9.3698   36.900   8.2974   5.7601   0.8133   5.6379   0.7359 0.1221876 1.096814 
1 1 1    7   24    8 f   6.2620   0.4643   44.829   5.6610   45.500   9.0635   44.400   7.2488   6.2053   0.7303   6.3187   0.5736 -0.1134233 0.9286374 
1 1 1    7   24    9 o   2.5632   1.0856   8.3000   9.6271   8.3000   9.6271   0.0000   0.0000   2.5632   1.0856  ?   ?       ?      ? 
1 1 1    7   24   10 o   4.8181   0.5743   28.089   5.4082   30.800   8.0917   25.900   7.2706   5.0531   0.8007   4.5830   0.8235 0.4701080 1.148555 
1 1 1    7   24   11 o   2.4579   0.7015   6.3116   5.7488   0.1000   8.5669   11.400   7.7538   2.0560   0.9383   2.8597   1.0432 -0.8037381 1.403044 
1 1 1    7   24   12 o   6.0300   0.5281   40.053   6.3684   0.0000   0.0000   40.053   6.3684  ?   ?    6.0300   0.5281      ?      ? 
1 1 1    7   24   13 o   4.5717   0.6949   28.322   5.6966   32.800   10.835   26.611   6.6969   4.4594   1.1920   4.6840   0.7149 -0.2246051 1.389893 
1 1 1    7   25    0 o   6.8957   0.6608   51.800   8.9211   51.800   8.9211   0.0000   0.0000   6.8957   0.6608   6.8957   0.6608 -0.000000 0.000000 
1 1 1    7   25    1 o   5.0255   0.5226   29.765   4.9423   21.800   6.9115   38.100   7.0700   4.1909   0.8536   5.8601   0.6032 -1.669165 1.045224 
1 1 1    7   25    2 o   10.110   0.3224  108.811   6.5167  110.400   9.3340  107.300   9.1024   10.179   0.4585   10.042   0.4532 0.1368380 0.6447065 
1 1 1    7   25    3 o   6.5629   0.4681   49.003   6.0436   50.600   9.4541   47.900   7.8590   6.5798   0.7184   6.5461   0.6003 0.3371716E-01 0.9361996 
1 1 1    7   25    4 o   6.5313   0.6993   49.800   9.1353   49.800   9.1353   0.0000   0.0000   6.5313   0.6993  ?   ?       ?      ? 
1 1 1    7   25    5 o   4.9775   0.4900   27.355   4.3545   32.800   8.4983   25.417   5.0707   5.1429   0.8262   4.8121   0.5269 0.3308196 0.9799137 
1 1 1    7   25    6 o   6.1407   0.6373   43.000   7.8269   0.0000   0.0000   43.000   7.8269  ?   ?    6.1407   0.6373      ?      ? 
1 1 1    7   25    7 o   5.8841   0.4912   40.150   5.7209   45.900   8.0905   34.400   8.0905   6.3727   0.6348   5.3955   0.7498 0.9772158 0.9823855 
1 1 1    7   25    8 o   3.4272   0.7582   16.345   5.7180   20.900   9.0332   13.300   7.3862   3.7721   1.1178   3.0824   1.0249 0.6896875 1.516474 
1 1 1    7   25    9 o   6.9661   0.4199   54.028   5.8257   61.000   8.4811   47.800   8.0161   7.4169   0.5717   6.5153   0.6152 0.9015980 0.8398331 
1 1 1    7   25   10 o   2.3614   1.0105   6.3000   8.4917   0.0000   0.0000   6.3000   8.4917  ?   ?    2.3614   1.0105      ?      ? 
1 1 1    7   25   11 o   6.1833   0.7900   48.200   9.7696   0.0000   0.0000   48.200   9.7696  ?   ?    6.1833   0.7900      ?      ? 
1 1 1    7   26    1 o   6.6152   0.4323   49.075   5.6622   48.400   8.5605   49.600   7.5495   6.5204   0.6564   6.7100   0.5626 -0.1895413 0.8645090 
1 1 1    7   26    2 o   9.4235   0.3560   96.350   6.6565  109.300   9.4138   83.400   9.4138   10.111   0.4655   8.7363   0.5388 1.374230 0.7120408 
1 1 1    7   26    4 o   2.0646   0.8632   3.5000   5.9631   0.0000   0.0000   3.5000   5.9631  ?   ?    2.0646   0.8632      ?      ? 
1 1 1    7   26    5 f   6.5042   0.4804   45.411   6.0368   64.200   10.206   35.300   7.4870   7.4645   0.6836   5.5440   0.6752 1.920531 0.9608815 
1 1 1    7   26    6 o   4.6031   0.6408   29.158   5.7739   40.800   7.9268   16.000   8.4272   5.9490   0.6662   3.2572   1.0948 2.691836 1.281616 
1 1 1    7   26    7 o   7.6146   0.4417   65.706   6.6820   76.600   10.058   57.100   8.9400   8.1891   0.6141   7.0401   0.6349 1.148927 0.8833317 
1 1 1    7   26    8 f   3.0786   0.7635   15.628   6.0357   12.300   9.6044   17.800   7.7593   2.7476   1.1165   3.4096   1.0418 -0.6619873 1.527067 
1 1 1    7   26    9 o   1.8761   0.8638   0.1000   7.4813   0.0000   0.0000   0.1000   7.4813  ?   ?    1.8761   0.8638      ?      ? 
1 1 1    7   27    0 o   3.1388   1.1572   8.7000   6.9552   8.7000   6.9552   0.0000   0.0000   3.1388   1.1572   3.1388   1.1572 -0.000000 0.000000 
1 1 1    7   27    1 o   2.1922   0.6365   3.4945   4.9232  -3.0000   6.7885   10.700   7.1505   1.6751   0.7882   2.7094   0.9997 -1.034291 1.273068 
1 1 1    7   27    2 o   1.6560   0.7689  -1.8000   6.1111   0.0000   0.0000  -1.8000   6.1111  ?   ?    1.6560   0.7689      ?      ? 
1 1 1    7   27    3 o   4.7715   0.7438   27.900   7.0979   0.0000   0.0000   27.900   7.0979  ?   ?    4.7715   0.7438      ?      ? 
1 1 1    7   27    4 o   6.6017   0.5292   54.759   6.6290   47.300   10.502   59.700   8.5471   5.9854   0.8773   7.2180   0.5921 -1.232522 1.058361 
1 1 1    7   27    5 o   8.2805   0.4014   76.313   6.5607   95.400   10.063   62.200   8.6526   9.1979   0.5470   7.3631   0.5876 1.834779 0.8027780 
1 1 1    8    0    0 f   58.966   2.8339  3589.03  330.607  3659.30  467.598  3518.80  467.499   59.570   3.9651   58.362   4.0500 -0.000000 0.000000 
1 1 1    8    0    1 o   14.304   0.6265  206.157   16.761  210.800   29.062  203.844   20.517   14.394   1.0213   14.213   0.7261 -0.000000 0.000000 
1 1 1    8    0    2 o   29.915   1.4506  916.319   85.845  928.100  121.305  904.500  121.500   30.115   2.0353   29.714   2.0675 -0.000000 0.000000 
1 1 1    8    0    3 o   7.0703   0.4482   51.233   6.2176   53.100   8.8332   49.400   8.7532   7.2037   0.6239   6.9369   0.6437 -0.000000 0.000000 
1 1 1    8    0    4 o   7.3788   0.4573   55.750   6.6294   55.100   9.3754   56.400   9.3754   7.3336   0.6510   7.4239   0.6425 -0.000000 0.000000 
1 1 1    8    0    5 o   18.027   0.4565  326.607   16.412  328.200   23.160  325.000   23.261   18.072   0.6426   17.982   0.6487 -0.000000 0.000000 
1 1 1    8    0    6 o   30.152   0.6593  914.239   39.670  919.600   56.158  908.900   56.045   30.241   0.9305   30.064   0.9341 -0.000000 0.000000 
1 1 1    8    0    7 o   8.7738   0.3433   77.627   5.9764   81.700   8.6459   73.900   8.2705   8.9961   0.4837   8.5514   0.4872 -0.000000 0.000000 
1 1 1    8    0    8 o   1.2495   0.5371   0.4000   1.9000   0.0000   0.0000   0.4000   1.9000   1.2495   0.5371   1.2495   0.5371 -0.000000 0.000000 
1 1 1    8    0    9 o   11.364   0.3188  131.296   6.7392  126.300   11.757  133.741   8.2243   11.187   0.5282   11.541   0.3571 -0.000000 0.000000 
1 1 1    8    0   10 o   9.4016   0.2591   87.117   4.5095   94.400   8.1795   83.936   5.4052   9.6661   0.4250   9.1371   0.2965 -0.000000 0.000000 
1 1 1    8    0   11 o   8.0821   0.2630   62.099   3.9112   63.600   7.1026   61.446   4.6856   8.2179   0.4349   7.9462   0.2958 -0.000000 0.000000 
1 1 1    8    0   12 o   7.0709   0.2270   49.612   3.1937   47.637   4.4807   51.651   4.5534   6.9277   0.3250   7.2141   0.3170 -0.000000 0.000000 
1 1 1    8    0   13 f   4.2443   0.2638   18.573   2.1927   17.785   3.1728   19.294   3.0337   4.1503   0.3902   4.3383   0.3551 -0.000000 0.000000 
1 1 1    8    0   14 o   5.7737   0.2384   33.766   2.7312   33.782   3.8998   33.750   3.8263   5.7744   0.3404   5.7731   0.3340 -0.000000 0.000000 
1 1 1    8    0   15 o   1.9540   0.5651   1.1073   2.7901  -1.4000   3.7031   4.4000   4.2436   1.3745   0.6644   2.5335   0.9143 -0.000000 0.000000 
1 1 1    8    0   16 o   2.9912   0.9828   6.8000   4.6198   0.0000   0.0000   6.8000   4.6198   2.9912   0.9828   2.9912   0.9828 -0.000000 0.000000 
1 1 1    8    0   17 o   1.5107   0.6556   0.6578   2.8834   0.6578   2.8834   0.0000   0.0000   1.5107   0.6556   1.5107   0.6556 -0.000000 0.000000 
1 1 1    8    0   18 o   3.1477   0.5083   5.2959   2.5743   17.200   5.1792   1.3900   2.9667   4.5870   0.7371   1.7084   0.7002 -0.000000 0.000000 
1 1 1    8    0   19 o   1.6922   0.5214   0.4362   2.6574   2.2759   3.6663  -1.6000   3.8572   2.0091   0.7984   1.3753   0.6709 -0.000000 0.000000 
1 1 1    8    0   20 o   3.8946   0.6432   12.732   3.7797   18.000   5.3047   7.3000   5.3868   4.6714   0.7361   3.1178   1.0550 -0.000000 0.000000 
1 1 1    8    0   21 o   3.1707   0.8276   7.8069   3.5978   0.0000   0.0000   7.8069   3.5978   3.1707   0.8276   3.1707   0.8276 -0.000000 0.000000 
1 1 1    8    0   22 o   2.8318   0.6741   5.3163   2.8390   7.8000   5.4109   4.3728   3.3349   3.2160   1.0626   2.4476   0.8297 -0.000000 0.000000 
1 1 1    8    0   23 o   2.3490   0.6254   3.7611   3.2918  -0.7000   5.3694   6.4475   4.1666   1.7769   0.8304   2.9211   0.9354 -0.000000 0.000000 
1 1 1    8    0   24 o   2.5490   0.7274   3.8500   4.5448   0.5000   6.4274   7.2000   6.4274   2.0405   0.9313   3.0574   1.1176 -0.000000 0.000000 
1 1 1    8    0   25 o   2.3978   0.6334   4.8936   3.3370   0.0000   6.0943   6.9890   3.9879   1.8581   0.8761   2.9376   0.9150 -0.000000 0.000000 
1 1 1    8    0   26 o   2.8632   1.1553   6.5000   7.8665   6.5000   7.8665   0.0000   0.0000   2.8632   1.1553   2.8632   1.1553 -0.000000 0.000000 
1 1 1    8    0   27 o   3.9657   0.8578   11.970   4.4420   9.3770   5.1016   20.100   9.0322   3.3125   1.0350   4.6188   1.3682 -0.000000 0.000000 
1 1 1    8    1    0 o   56.284   2.3321  3263.75  245.516  3328.20  425.148  3231.50  300.730   56.382   3.8102   56.186   2.6903 -0.000000 0.000000 
1 1 1    8    1    1 o   10.798   0.3275  116.677   7.0720  114.751   9.8679  118.712   10.140   10.707   0.4608   10.890   0.4656 -0.1831284 0.6550728 
1 1 1    8    1    2 o   19.465   0.6064  379.703   23.068  377.748   29.593  382.730   36.826   19.409   0.7624   19.522   0.9432 -0.1131592 1.212769 
1 1 1    8    1    3 o   22.815   0.7694  523.530   35.105  521.121   49.359  525.995   49.937   22.762   1.0842   22.867   1.0919 -0.1052685 1.538768 
1 1 1    8    1    4 f   28.833   0.9654  839.406   55.673  838.454   78.563  840.368   78.906   28.817   1.3631   28.849   1.3676 -0.3197098E-01 1.930880 
1 1 1    8    1    5 o   27.183   0.4301  740.390   23.381  736.238   32.853  744.652   33.281   27.106   0.6060   27.260   0.6104 -0.1540432 0.8601668 
1 1 1    8    1    6 o   13.685   0.3394  186.583   8.7163  184.753   10.602  190.400   15.311   13.586   0.3902   13.785   0.5553 -0.1992559 0.6787164 
1 1 1    8    1    7 o   15.698   0.2933  246.740   9.2075  245.850   12.954  247.650   13.089   15.669   0.4134   15.726   0.4162 -0.5710220E-01 0.5865673 
1 1 1    8    1    8 o   11.568   0.2564  134.003   5.9319  134.405   8.4180  133.607   8.3601   11.585   0.3633   11.550   0.3619 0.3441048E-01 0.5128104 
1 1 1    8    1    9 o   4.8166   0.2098   23.049   1.9586   22.491   2.4674   24.000   3.2203   4.7394   0.2603   4.8939   0.3290 -0.1545014 0.4195397 
1 1 1    8    1   10 o   12.579   0.1788  158.758   4.4971  161.090   6.4097  156.498   6.3111   12.670   0.2529   12.488   0.2527 0.1818647 0.3575259 
1 1 1    8    1   11 o   6.4056   0.1781   39.829   2.2813   40.700   3.2067   38.936   3.2460   6.4733   0.2477   6.3378   0.2561 0.1354184 0.3562692 
1 1 1    8    1   12 o   5.3696   0.1858   28.214   1.9955   28.518   2.8333   27.914   2.8108   5.3981   0.2624   5.3410   0.2631 0.5712128E-01 0.3716378 
1 1 1    8    1   13 o   1.6031   0.3643   2.5087   1.2499   2.4603   1.4932   2.6220   2.2846   1.5427   0.4537   1.6635   0.5700 -0.1207997 0.7285402 
1 1 1    8    1   14 o   4.3583   0.1882   19.102   1.6353   19.725   2.2501   18.405   2.3808   4.4344   0.2537   4.2822   0.2780 0.1522436 0.3763620 
1 1 1    8    1   15 o   4.6380   0.2632   21.712   2.4389   22.500   3.4245   20.901   3.4744   4.7245   0.3624   4.5516   0.3817 0.1729064 0.5263285 
1 1 1    8    1   16 o   2.0991   0.4743   4.9355   2.3667   1.2000   4.5017   6.3624   2.7823   1.7846   0.7484   2.4136   0.5829 -0.6289804 0.9486099 
1 1 1    8    1   17 o   2.0857   0.4915   4.6146   2.4204   5.2791   3.3407   3.8805   3.5114   2.1954   0.6857   1.9760   0.7044 0.2194279 0.9830748 
1 1 1    8    1   18 o   2.4060   0.3731   6.2650   1.7763   4.5765   2.6831   7.5826   2.3702   2.0819   0.6070   2.7301   0.4341 -0.6482008 0.7462661 
1 1 1    8    1   19 o   2.5539   0.4442   7.2160   2.2953   5.0534   3.4524   8.9290   3.0727   2.2051   0.6983   2.9027   0.5494 -0.6975992 0.8884851 
1 1 1    8    1   20 o   2.3622   0.4327   5.9830   2.0140   5.7647   2.5462   6.3478   3.2919   2.3115   0.5573   2.4130   0.6621 -0.1015077 0.8654241 
1 1 1    8    1   21 o   1.8960   0.4924   3.1634   2.5695  -0.2000   4.5634   4.7247   3.1093   1.6775   0.7294   2.1144   0.6617 -0.4368982 0.9848110 
1 1 1    8    1   22 o   1.6818   0.4576   1.7227   2.2935  -0.3160   3.2870   3.6570   3.2018   1.4225   0.6188   1.9412   0.6743 -0.5187047 0.9151355 
1 1 1    8    1   23 o   1.9183   0.4472   2.4716   2.6075   7.1788   3.3998  -4.2518   4.0633   2.5594   0.6599   1.2772   0.6037 1.282213 0.8943975 
1 1 1    8    1   24 o   2.1471   0.5114   4.9976   2.6075   4.4453   3.6773   5.5562   3.6980   2.0592   0.7222   2.2350   0.7243 -0.1758027 1.022784 
1 1 1    8    1   25 o   1.2438   0.4102  -2.0526   2.4008  -2.8847   4.0909  -1.6155   2.9651   1.3109   0.6153   1.1767   0.5425 0.1342134 0.8203107 
1 1 1    8    1   26 o   2.1423   0.5117   5.4592   2.6348   6.3331   3.2346   3.7356   4.5425   2.3158   0.6640   1.9689   0.7787 0.3469727 1.023333 
1 1 1    8    1   27 o   1.6895   0.5305   0.9535   3.3978   0.6000   6.0609   1.1156   4.1033   1.7794   0.8029   1.5996   0.6935 0.1797875 1.060978 
1 1 1    8    2    0 o   10.166   0.5617  105.550   11.227  113.900   15.877   97.200   15.877   10.584   0.7590   9.7472   0.8282 -0.000000 0.000000 
1 1 1    8    2    1 o   50.641   1.5402  2628.89  153.453  2657.70  200.540  2588.20  238.357   51.083   1.9629   50.200   2.3741 0.8827400 3.080448 
1 1 1    8    2    2 o   20.036   0.6218  402.097   24.328  399.024   31.141  406.909   38.971   19.946   0.7806   20.126   0.9682 -0.1800232 1.243678 
1 1 1    8    2    3 o   24.216   0.7420  589.358   35.169  588.055   45.278  591.340   55.840   24.196   0.9356   24.236   1.1520 -0.3998375E-01 1.484072 
1 1 1    8    2    4 f   16.522   0.3059  273.044   10.095  269.356   13.900  277.161   14.685   16.404   0.4237   16.640   0.4413 -0.2352982 0.6117185 
1 1 1    8    2    5 o   34.988   0.7461  1228.62   52.042  1192.00   70.418  1272.70   77.253   34.422   1.0229   35.554   1.0864 -1.132488 1.492162 
1 1 1    8    2    6 o   25.831   0.5014  671.293   24.674  675.600   30.609  663.300   41.697   25.963   0.5895   25.699   0.8112 0.2634010 1.002784 
1 1 1    8    2    7 o   9.3733   0.2387   87.733   4.4679   91.850   6.5317   84.113   6.1251   9.5793   0.3409   9.1672   0.3341 0.4121380 0.4773242 
1 1 1    8    2    8 o   9.7039   0.2423   94.249   4.7014   96.252   6.7592   92.372   6.5437   9.8037   0.3447   9.6041   0.3407 0.1995087 0.4846590 
1 1 1    8    2    9 o   13.220   0.1967  176.014   5.1203  180.862   6.7312  169.355   7.8880   13.440   0.2504   13.001   0.3034 0.4386072 0.3933716 
1 1 1    8    2   10 o   7.0080   0.1966   49.738   2.7125   47.232   4.1644   51.585   3.5748   6.8498   0.3040   7.1662   0.2494 -0.3164663 0.3932103 
1 1 1    8    2   11 o   11.284   0.1635  125.274   3.6440  127.841   5.6486  123.443   4.7692   11.394   0.2479   11.174   0.2134 0.2199659 0.3270975 
1 1 1    8    2   12 o   4.6251   0.1939   20.271   1.7931   21.063   2.5679   19.517   2.5049   4.7116   0.2725   4.5386   0.2760 0.1730285 0.3878359 
1 1 1    8    2   13 o   2.0720   0.3802   4.5633   1.5319   4.2852   2.6632   4.7009   1.8727   2.0308   0.6081   2.1132   0.4564 -0.8239365E-01 0.7603324 
1 1 1    8    2   14 o   3.1943   0.6751   10.800   4.1778   0.0000   0.0000   10.800   4.1778  ?   ?    3.1943   0.6751      ?      ? 
1 1 1    8    2   15 o   2.3107   0.3141   5.7300   1.4019   8.2870   1.9813   3.1666   1.9838   2.8677   0.3455   1.7537   0.5248 1.114007 0.6282590 
1 1 1    8    2   16 o   1.8804   0.3802   4.2818   1.7003   5.8262   1.9508  -0.6000   3.4682   2.3431   0.4322   1.4177   0.6255 0.9253409 0.7603368 
1 1 1    8    2   17 o   2.4303   0.3662   6.4331   1.7606   4.6838   2.5546   8.0155   2.4298   2.0739   0.5886   2.7866   0.4360 -0.7127192 0.7324492 
1 1 1    8    2   18 o   1.6547   0.4851   1.3068   2.2264  -0.2000   5.1303   1.6565   2.4712   1.7935   0.7766   1.5160   0.5814 0.2774410 0.9701001 
1 1 1    8    2   19 o   2.1920   0.4911   5.3752   2.7447   7.6601   3.0743  -3.6000   6.0930   2.6734   0.5907   1.7106   0.7846 0.9627460 0.9821396 
1 1 1    8    2   20 o   2.6714   0.5799   6.1483   2.7658   11.600   6.6193   4.9951   3.0443   3.1826   0.9600   2.1603   0.6509 1.022277 1.159819 
1 1 1    8    2   21 o   1.3967   0.4310  -0.8662   2.3875  -3.5000   3.6423   1.1181   3.1614   1.2342   0.5797   1.5592   0.6379 -0.3250352 0.8619372 
1 1 1    8    2   22 o   2.0368   0.4968   4.0889   2.4508   3.9574   3.6576   4.1961   3.3015   2.0339   0.7196   2.0398   0.6853 -0.5901575E-02 0.9936971 
1 1 1    8    2   23 o   2.4525   0.5145   6.5304   2.7158   7.5665   3.9520   5.6033   3.7384   2.6161   0.7284   2.2889   0.7268 0.3272331 1.029004 
1 1 1    8    2   24 o   2.0481   0.5333   3.7794   3.0233   1.2633   4.2149   6.4457   4.3390   1.7150   0.7219   2.3811   0.7852 -0.6661259 1.066625 
1 1 1    8    2   25 o   2.1352   0.5926   4.4843   3.6774   7.5227   5.8325   2.4794   4.7379   2.4327   0.9018   1.8378   0.7690 0.5949122 1.185170 
1 1 1    8    2   26 o   2.8715   0.5752   10.898   4.3339   17.600   5.5791   0.7000   6.8820   3.8111   0.7586   1.9318   0.8649 1.879327 1.150492 
1 1 1    8    2   27 o   2.4631   0.5408   6.3446   2.7212   4.2110   3.1596   12.473   5.3547   1.9000   0.6692   3.0262   0.8498 -1.126195 1.081638 
1 1 1    8    3    0 o   3.7421   0.4430   48.419   5.8514   57.000   8.3148   40.000   8.2360   7.4842   0.5628   0.0000   0.6842 -0.000000 0.000000 
1 1 1    8    3    1 o   41.954   1.3988  1793.92  117.348  1776.10  164.131  1812.55  167.840   41.746   1.9658   42.163   1.9904 -0.4162827 2.797521 
1 1 1    8    3    2 o   21.260   0.8399  448.879   30.223  443.414   34.437  467.200   63.056   21.022   0.8191   21.498   1.4665 -0.4765377 1.679764 
1 1 1    8    3    3 o   60.080   1.8554  3720.23  216.404  3658.70  274.095  3822.05  352.608   59.669   2.2968   60.492   2.9145 -0.8234100 3.710742 
1 1 1    8    3    4 o   12.815   0.3064  164.209   6.7942  164.013   7.8393  164.800   13.620   12.803   0.3061   12.827   0.5309 -0.2401829E-01 0.6128250 
1 1 1    8    3    5 o   25.789   0.4090  664.651   21.031  687.846   31.186  645.304   28.483   26.199   0.5952   25.378   0.5612 0.8200645 0.8180123 
1 1 1    8    3    6 o   8.4208   0.2890   71.314   4.5410   71.893   5.5184   70.100   7.9919   8.4758   0.3255   8.3658   0.4777 0.1100073 0.5780379 
1 1 1    8    3    7 o   16.751   0.3055  281.046   10.234  284.236   14.544  277.918   14.403   16.845   0.4317   16.657   0.4324 0.1883316 0.6109794 
1 1 1    8    3    8 o   11.555   0.2339  133.841   5.2683  134.264   6.7402  133.177   8.4460   11.581   0.2910   11.530   0.3663 0.5082417E-01 0.4678093 
1 1 1    8    3    9 o   18.444   0.2389  341.248   8.8106  345.538   12.550  337.079   12.372   18.558   0.3381   18.330   0.3375 0.2284317 0.4777269 
1 1 1    8    3   10 o   2.8347   0.2796   8.8061   1.4423   10.690   1.8930   6.2000   2.2267   3.2525   0.2910   2.4168   0.4776 0.8357425 0.5592725 
1 1 1    8    3   11 o   4.2534   0.1829   17.960   1.5356   17.373   2.3496   18.398   2.0287   4.1967   0.2799   4.3101   0.2353 -0.1133518 0.3657210 
1 1 1    8    3   12 f   3.4357   0.2624   12.241   1.7166   13.638   2.9710   11.542   2.1032   3.5509   0.4183   3.3205   0.3167 0.2303705 0.5247010 
1 1 1    8    3   13 o   4.6750   0.2382   21.865   1.9850   21.694   2.3248   22.327   3.8133   4.6487   0.2501   4.7014   0.4055 -0.5268192E-01 0.4764406 
1 1 1    8    3   14 o   1.8565   0.3608   3.7752   1.4601   1.7422   2.3769   5.0074   1.8504   1.5232   0.5735   2.1898   0.4378 -0.6665462 0.7215240 
1 1 1    8    3   15 o   1.7041   0.3872   2.9124   1.4791   2.7086   2.3725   3.0420   1.8918   1.6924   0.5808   1.7158   0.5122 -0.2338529E-01 0.7744190 
1 1 1    8    3   16 o   3.4279   0.2969   11.341   1.9527   9.4759   2.3841   15.143   3.4038   3.0348   0.3928   3.8211   0.4454 -0.7862844 0.5938624 
1 1 1    8    3   17 o   2.2340   0.3923   5.2874   1.7845   3.5677   2.4115   7.3688   2.6530   1.8476   0.5834   2.6204   0.5245 -0.7727793 0.7845521 
1 1 1    8    3   18 o   2.1634   0.4026   5.0658   1.7785   5.8157   2.3585   4.0771   2.7080   2.3403   0.5176   1.9864   0.6169 0.3538681 0.8052586 
1 1 1    8    3   19 o   2.2912   0.5529   4.5887   2.6098   7.0000   5.6618   3.9382   2.9409   2.6107   0.8972   1.9716   0.6463 0.6390905 1.105712 
1 1 1    8    3   20 o   3.1281   0.6030   8.8940   3.7218   17.900   7.0673   5.4379   4.3780   3.9551   0.9121   2.3012   0.7890 1.653950 1.206016 
1 1 1    8    3   21 o   1.7530   0.4070   1.9134   2.0784   5.9774   2.8975  -2.3936   2.9829   2.3476   0.6112   1.1583   0.5376 1.189382 0.8139347 
1 1 1    8    3   22 o   2.0907   0.4874   4.4030   2.3030   4.1782   2.8933   4.7918   3.8044   2.0070   0.6396   2.1745   0.7356 -0.1674542 0.9747865 
1 1 1    8    3   23 f   1.8938   0.5388   2.2715   3.1267   2.1000   4.5180   2.4291   4.3315   1.8883   0.7664   1.8993   0.7574 -0.1093936E-01 1.077506 
1 1 1    8    3   24 o   2.9727   0.5973   12.163   4.2180   15.628   4.8968   2.2000   8.3034   3.7073   0.6857   2.2380   0.9782 1.469232 1.194625 
1 1 1    8    3   25 o   3.3082   0.5010   10.964   3.1937   6.5441   3.8052   21.500   5.8746   2.3178   0.7330   4.2987   0.6833 -1.980875 1.002072 
1 1 1    8    3   26 o   2.2610   0.5399   6.1559   2.8893   6.2353   3.8626   6.0550   4.3536   2.2744   0.7404   2.2476   0.7859 0.2677655E-01 1.079751 
1 1 1    8    3   27 o   2.7038   0.6036   10.581   3.6246   11.409   4.0689   7.4000   7.9765   3.0433   0.6850   2.3643   0.9940 0.6790318 1.207221 
1 1 1    8    4    0 f   31.034   1.5048  989.150   92.142  913.000  130.309  1065.30  130.309   29.789   2.2153   32.279   2.0371 -0.000000 0.000000 
1 1 1    8    4    1 o   22.230   0.7486  497.060   33.284  495.800   46.885  498.339   47.258   22.202   1.0559   22.258   1.0616 -0.5608559E-01 1.497257 
1 1 1    8    4    2 o   14.351   0.2736  206.061   7.8501  203.714   10.941  208.550   11.269   14.267   0.3834   14.435   0.3903 -0.1681356 0.5471642 
1 1 1    8    4    3 o   41.362   0.5517  1719.37   44.919  1732.69   58.682  1700.53   69.807   41.568   0.7059   41.156   0.8481 0.4125290 1.103391 
1 1 1    8    4    4 o   15.711   0.3317  249.812   9.2338  252.972   10.830  241.400   17.672   15.900   0.3406   15.522   0.5693 0.3775234 0.6633582 
1 1 1    8    4    5 o   30.640   0.4278  943.057   25.804  952.617   33.734  929.576   40.059   30.834   0.5470   30.445   0.6579 0.3886299 0.8556098 
1 1 1    8    4    6 o   19.653   0.4189  390.136   15.594  396.324   19.272  378.400   26.539   19.889   0.4845   19.416   0.6834 0.4729595 0.8377323 
1 1 1    8    4    7 o   11.864   0.2572  140.470   6.0908  148.413   8.9841  133.714   8.2856   12.173   0.3690   11.555   0.3585 0.6180573 0.5144968 
1 1 1    8    4    8 f   2.1228   0.3157   5.2146   1.2291   6.2083   1.4841   3.0454   2.1927   2.4896   0.2981   1.7559   0.5565 0.7337506 0.6313162 
1 1 1    8    4    9 f   18.487   0.2117  345.015   7.7108  355.833   10.163  330.339   11.837   18.837   0.2698   18.137   0.3263 0.6993427 0.4233877 
1 1 1    8    4   10 o   11.640   0.1810  143.048   4.2011  157.474   6.2398  131.086   5.6819   12.172   0.2563   11.107   0.2558 1.065218 0.3620984 
1 1 1    8    4   11 o   11.905   0.1746  140.207   4.1567  138.665   5.7986  141.836   5.9616   11.837   0.2449   11.973   0.2490 -0.1366014 0.3492508 
1 1 1    8    4   12 o   8.1355   0.1910   66.979   3.1010   72.587   4.3988   61.438   4.3723   8.4778   0.2594   7.7932   0.2805 0.6846590 0.3820966 
1 1 1    8    4   13 o   3.2077   0.2504   10.588   1.5289   9.5612   2.5225   11.185   1.9222   3.0784   0.4097   3.3370   0.2880 -0.2586539 0.5008155 
1 1 1    8    4   14 o   2.2562   0.3608   5.3578   1.5886   5.3910   2.1924   5.3212   2.3050   2.2649   0.4976   2.2476   0.5227 0.1732230E-01 0.7216548 
1 1 1    8    4   15 o   2.9780   0.2766   9.0128   1.6390   8.7717   2.4255   9.2154   2.2236   2.9390   0.4126   3.0171   0.3685 -0.7808566E-01 0.5532283 
1 1 1    8    4   16 o   2.7001   0.3975   8.0056   2.0586   7.9354   2.7192   8.1000   3.1508   2.7009   0.5223   2.6994   0.5992 0.1474857E-02 0.7949106 
1 1 1    8    4   17 o   2.0683   0.3554   5.1206   1.6607   7.3529   2.0372   0.6985   2.8672   2.6883   0.3789   1.4483   0.6015 1.240032 0.7108504 
1 1 1    8    4   18 o   1.5821   0.3856   1.6148   1.7155  -0.9799   2.4030   4.3115   2.4497   1.1427   0.5114   2.0216   0.5773 -0.8789611 0.7712123 
1 1 1    8    4   19 o   1.6617   0.4744   1.4650   2.4252   1.7095   3.6004   1.2619   3.2813   1.7180   0.6887   1.6055   0.6525 0.1125553 0.9487320 
1 1 1    8    4   20 o   1.5994   0.4679   0.7431   2.5264  -1.1604   3.7358   2.3473   3.4296   1.4333   0.6398   1.7656   0.6829 -0.3323238 0.9357841 
1 1 1    8    4   21 o   2.4906   0.5252   6.7572   2.8167   7.1000   3.9397   6.3988   4.0286   2.5467   0.7336   2.4346   0.7518 0.1121538 1.050388 
1 1 1    8    4   22 o   1.8121   0.5022   2.3454   2.4043   2.4663   2.7773   1.9837   4.8030   1.6929   0.6233   1.9314   0.7877 -0.2385372 1.004498 
1 1 1    8    4   23 f   2.6202   0.5489   8.4666   2.8644   9.5788   3.0388  -0.4000   8.5798   3.0378   0.5002   2.2026   0.9773 0.8351476 1.097810 
1 1 1    8    4   24 f   2.4284   0.4871   6.8705   2.5325   8.4881   3.5325   5.1601   3.6324   2.7141   0.6577   2.1427   0.7188 0.5714667 0.9742775 
1 1 1    8    4   25 o   3.0052   0.4867   10.650   2.8464   12.036   4.3307   9.5963   3.7768   3.1706   0.7015   2.8397   0.6749 0.3308961 0.9734756 
1 1 1    8    4   26 o   1.9983   0.5392   3.9441   3.3108  -0.6147   5.3780   6.7263   4.2013   1.6607   0.7522   2.3358   0.7728 -0.6751114 1.078417 
1 1 1    8    5    0 o   37.360   0.7858  1405.14   58.549  1464.00   82.568  1345.60   83.036   38.155   1.0840   36.564   1.1380 -0.000000 0.000000 
1 1 1    8    5    1 o   14.569   0.2784  212.413   8.1118  210.654   11.359  214.245   11.588   14.508   0.3915   14.631   0.3960 -0.1230145 0.5568558 
1 1 1    8    5    2 o   20.600   0.4313  416.396   16.139  446.500   30.421  404.604   19.039   21.099   0.7209   20.102   0.4736 0.9972172 0.8625508 
1 1 1    8    5    3 o   3.3909   0.2062   11.517   1.3968   12.089   1.9669   10.935   1.9840   3.4761   0.2829   3.3058   0.3001 0.1702220 0.4124233 
1 1 1    8    5    4 o   30.188   0.4171  916.590   24.917  936.934   33.145  890.151   37.785   30.580   0.5419   29.796   0.6341 0.7839127 0.8341236 
1 1 1    8    5    5 o   1.8919   0.3923   3.8886   1.6698   1.1000   3.0343   5.1000   1.9999   1.5689   0.6311   2.2150   0.4662 -0.6460959 0.7845895 
1 1 1    8    5    6 o   9.5917   0.2434   92.139   4.6659   93.189   6.5098   91.031   6.6911   9.6481   0.3374   9.5353   0.3509 0.1127939 0.4867423 
1 1 1    8    5    7 o   7.4015   0.2892   56.038   3.9771   58.113   4.8539   51.800   6.9374   7.6177   0.3186   7.1854   0.4827 0.4323273 0.5784019 
1 1 1    8    5    8 o   11.232   0.1949  123.543   4.1859  117.136   5.1475  136.052   7.1926   10.815   0.2380   11.649   0.3087 -0.8344698 0.3897974 
1 1 1    8    5    9 f   1.8408   0.3868   3.4531   1.6377   1.6000   2.3874   5.1000   2.2508   1.4916   0.5716   2.1900   0.5214 -0.6984224 0.7736809 
1 1 1    8    5   10 o   10.742   0.1706  113.716   3.6652  114.154   5.1512  113.267   5.2163   10.761   0.2393   10.722   0.2433 0.3932476E-01 0.3412593 
1 1 1    8    5   11 o   5.1043   0.1912   25.532   1.9402   27.107   2.6558   23.728   2.8415   5.2654   0.2522   4.9432   0.2874 0.3222208 0.3823663 
1 1 1    8    5   12 o   2.4819   0.3193   5.7491   1.3896   7.8797   2.7789   5.0386   1.6047   2.7313   0.5278   2.2325   0.3594 0.4988475 0.6385554 
1 1 1    8    5   13 o   3.8847   0.2010   15.254   1.5503   13.475   2.2282   16.923   2.1584   3.6626   0.3042   4.1068   0.2628 -0.4441803 0.4019798 
1 1 1    8    5   14 o   1.5742   0.4043   2.0936   1.6236   2.2003   2.0888   1.9308   2.5805   1.5577   0.5444   1.5908   0.5978 -0.3305554E-01 0.8085687 
1 1 1    8    5   15 f   1.6034   0.4363  -1.2553   2.0272  -3.5666   2.3442   5.6000   4.0372   0.8987   0.4338   2.3081   0.7572 -1.409350 0.8726687 
1 1 1    8    5   16 f   1.5050   0.3963   2.0639   1.5497   2.7060   1.7489  -0.2831   3.3435   1.5996   0.4956   1.4105   0.6185 0.1890470 0.7925701 
1 1 1    8    5   17 f   1.5281   0.4089   1.7296   1.7615   2.6134   2.3289   0.5478   2.6929   1.6611   0.5752   1.3951   0.5814 0.2659842 0.8178372 
1 1 1    8    5   18 f   2.5965   0.4748   7.2573   2.4905   7.9997   3.5447   6.5335   3.4999   2.7253   0.6578   2.4678   0.6849 0.2574911 0.9496583 
1 1 1    8    5   19 o   2.4238   0.4392   5.9396   1.9988   5.2515   2.3776   7.5976   3.6907   2.2116   0.5418   2.6360   0.6915 -0.4243798 0.8784528 
1 1 1    8    5   20 f   2.1152   0.5816   2.9284   3.5618   5.9000   5.5657   0.8671   4.6353   2.4439   0.8850   1.7865   0.7548 0.6573954 1.163131 
1 1 1    8    5   21 o   2.7178   0.5328   8.1385   3.2170   11.763   4.4348   4.1128   4.6736   3.2797   0.6975   2.1559   0.8057 1.123862 1.065672 
1 1 1    8    5   22 o   2.0166   0.5903   2.5042   3.3485   3.6500   3.6274  -4.1000   8.7088   1.9834   0.7150   2.0499   0.9394 -0.6646955E-01 1.180585 
1 1 1    8    5   23 o   1.7537   0.4642   2.5934   2.2385   1.4734   3.2801   3.5697   3.0625   1.6134   0.6536   1.8940   0.6593 -0.2806482 0.9283959 
1 1 1    8    5   24 o   2.3825   0.5965   2.0153   3.9129  -3.5598   4.6571   15.400   7.2159   1.3868   0.6527   3.3781   0.9985 -1.991309 1.192900 
1 1 1    8    5   25 f   2.2237   0.5278   5.9145   2.8805   7.4219   3.7446   3.7297   4.5080   2.4814   0.7153   1.9661   0.7763 0.5153468 1.055588 
1 1 1    8    5   26 o   2.8804   0.4662   9.7948   3.6977   20.183   5.0121  -2.6122   5.4776   4.2217   0.5936   1.5391   0.7190 2.682547 0.9324120 
1 1 1    8    6    0 o   29.707   0.6448  887.325   38.224  890.300   53.832  884.300   54.286   29.758   0.9064   29.656   0.9173 -0.000000 0.000000 
1 1 1    8    6    1 o   20.290   0.4131  413.519   15.893  409.600   27.147  415.562   19.603   20.210   0.6716   20.370   0.4812 -0.1606426 0.8262013 
1 1 1    8    6    2 f   21.869   0.3571  478.729   15.610  470.915   21.619  487.240   22.562   21.683   0.4985   22.055   0.5115 -0.3717003 0.7142584 
1 1 1    8    6    3 o   40.333   0.7111  1652.23   55.567  1697.00   70.874  1580.80   89.518   41.086   0.8625   39.580   1.1308 1.506290 1.422226 
1 1 1    8    6    4 f   9.6429   0.2299   93.026   4.4334   94.952   6.3519   91.195   6.1908   9.7402   0.3261   9.5456   0.3243 0.1946049 0.4598630 
1 1 1    8    6    5 o   33.140   0.4348  1081.29   28.473  1238.93   44.711  973.747   36.930   35.129   0.6364   31.152   0.5927 3.977465 0.8696712 
1 1 1    8    6    6 o   6.4173   0.2739   42.259   3.3794   45.425   4.3257   37.300   5.4136   6.7352   0.3211   6.0994   0.4438 0.6358485 0.5477804 
1 1 1    8    6    7 o   10.380   0.2621  108.923   5.1342  105.400   8.7972  110.743   6.3226   10.247   0.4293   10.513   0.3007 -0.2669172 0.5241143 
1 1 1    8    6    8 f   1.5589   0.3751   2.2705   1.4027   2.5504   1.9977   1.9984   1.9700   1.6197   0.5327   1.4982   0.5283 0.1215345 0.7502820 
1 1 1    8    6    9 o   10.669   0.2363  135.783   5.0370  136.158   7.0032  135.382   7.2499   10.722   0.3266   10.615   0.3415 0.1075773 0.4725101 
1 1 1    8    6   10 o   4.7725   0.1973   22.333   1.8758   24.110   2.8111   20.908   2.5186   4.9436   0.2843   4.6014   0.2737 0.3422480 0.3946310 
1 1 1    8    6   11 o   3.2949   0.2269   11.206   1.4393   10.598   2.3430   11.574   1.8240   3.2126   0.3647   3.3772   0.2700 -0.1645870 0.4537598 
1 1 1    8    6   12 f   1.6545   0.4056   2.3126   1.3410   2.8000   3.2243   2.2106   1.4746   1.8311   0.6720   1.4780   0.4546 0.3530401 0.8112828 
1 1 1    8    6   13 o   5.3746   0.1824   29.296   1.9366   26.415   2.8858   31.657   2.6120   5.1299   0.2813   5.6193   0.2324 -0.4893842 0.3648750 
1 1 1    8    6   14 o   3.7916   0.2841   14.975   2.0890   11.957   3.1402   17.371   2.7980   3.4322   0.4575   4.1510   0.3370 -0.7187779 0.5681984 
1 1 1    8    6   15 o   3.4286   0.2835   13.147   1.7100   14.850   2.0762   9.5555   3.0150   3.8295   0.2711   3.0276   0.4979 0.8019030 0.5669294 
1 1 1    8    6   16 o   3.2524   0.2396   10.780   1.5577   10.227   2.1716   11.366   2.2358   3.1658   0.3430   3.3389   0.3348 -0.1731162 0.4792949 
1 1 1    8    6   17 o   2.4274   0.4770   6.0663   2.3686   7.8297   3.7989   4.9449   3.0296   2.6887   0.6997   2.1661   0.6486 0.5226014 0.9540554 
1 1 1    8    6   18 o   2.1186   0.4451   4.7396   1.9234   4.9308   2.2820   4.2708   3.5739   2.1509   0.5332   2.0863   0.7129 0.6458449E-01 0.8902427 
1 1 1    8    6   19 o   1.9198   0.4941   3.1587   2.4465   2.2113   3.1907   4.5103   3.8112   1.7128   0.6597   2.1268   0.7358 -0.4140605 0.9882523 
1 1 1    8    6   20 o   2.1533   0.5365   4.3978   2.8281   5.5756   4.4957   3.6264   3.6381   2.3300   0.7995   1.9765   0.7155 0.3534209 1.072970 
1 1 1    8    6   21 o   2.4893   0.5123   6.3411   2.5175   5.7259   2.9841   7.8601   4.6889   2.3013   0.6299   2.6773   0.8080 -0.3760238 1.024575 
1 1 1    8    6   22 f   2.1313   0.4575   4.7664   2.0766   4.5439   2.6339   5.1318   3.3757   2.0625   0.6015   2.2000   0.6896 -0.1374643 0.9150681 
1 1 1    8    6   23 f   1.2792   0.4074  -1.4308   2.1776  -2.4119   2.8581  -0.0732   3.3622   1.1151   0.5204   1.4434   0.6268 -0.3283213 0.8147023 
1 1 1    8    6   24 o   2.4801   0.6103   6.8395   3.1802   6.0581   3.5632   9.9000   7.0516   2.2537   0.7089   2.7065   0.9937 -0.4527948 1.220597 
1 1 1    8    6   25 o   1.9343   0.8167   2.5594   5.4214   0.0000   0.0000   2.5594   5.4214  ?   ?    1.9343   0.8167      ?      ? 
1 1 1    8    6   26 o   2.3149   0.5207   6.6613   2.7549   5.2132   3.8297   8.2144   3.9660   2.0809   0.7363   2.5490   0.7365 -0.4681432 1.041468 
1 1 1    8    7    0 o   2.9528   0.4763   7.0000   2.1515   7.0000   2.1515   0.0000   0.0000   2.9528   0.4763   2.9528   0.4763 -0.000000 0.000000 
1 1 1    8    7    1 o   18.681   0.3210  349.502   11.991  352.290   17.085  346.796   16.833   18.755   0.4555   18.608   0.4523 0.1465950 0.6419191 
1 1 1    8    7    2 o   2.4200   0.3158   6.5261   1.3201   7.2475   1.5720   4.8000   2.4316   2.6912   0.2921   2.1488   0.5601 0.5423937 0.6316621 
1 1 1    8    7    3 o   8.8117   0.2268   77.709   3.9965   78.500   5.6915   76.940   5.6131   8.8559   0.3213   8.7675   0.3201 0.8838177E-01 0.4535744 
1 1 1    8    7    4 o   16.916   0.2996  286.484   10.129  292.574   14.668  280.933   14.005   17.087   0.4292   16.745   0.4182 0.3425121 0.5992518 
1 1 1    8    7    5 o   12.234   0.3539  150.171   8.6566  151.600   12.373  148.800   12.115   12.291   0.5034   12.177   0.4975 0.1135235 0.7077056 
1 1 1    8    7    6 o   15.291   0.2622  237.403   7.7456  246.502   9.8680  222.800   12.501   15.684   0.3146   14.899   0.4195 0.7851896 0.5243803 
1 1 1    8    7    7 o   14.121   0.2638  202.409   7.1258  207.127   8.9222  194.100   11.841   14.363   0.3106   13.879   0.4266 0.4839315 0.5276849 
1 1 1    8    7    8 o   6.0742   0.2297   37.976   2.7879   39.328   3.9260   36.600   3.9597   6.1873   0.3173   5.9612   0.3321 0.2260718 0.4593066 
1 1 1    8    7    9 o   14.227   0.2215  198.897   6.2995  197.683   8.7563  200.200   9.0697   14.178   0.3088   14.275   0.3177 -0.9701252E-01 0.4430196 
1 1 1    8    7   10 o   3.7697   0.1919   13.142   1.4445   12.295   1.9736   14.118   2.1198   3.6392   0.2712   3.9003   0.2718 -0.2610891 0.3838992 
1 1 1    8    7   11 o   4.7180   0.2209   22.433   2.0843   22.402   2.9440   22.464   2.9513   4.7148   0.3122   4.7212   0.3126 -0.6439686E-02 0.4417770 
1 1 1    8    7   12 o   2.0097   0.3826   4.3158   1.3649   4.5721   1.5018   3.1000   3.2712   2.1317   0.3523   1.8878   0.6792 0.2438982 0.7651013 
1 1 1    8    7   13 o   4.7742   0.2153   22.761   2.0465   24.360   3.0740   21.489   2.7427   4.9232   0.3122   4.6251   0.2965 0.2981238 0.4305579 
1 1 1    8    7   14 f   2.0425   0.4601   3.8471   2.0650   6.1000   3.5351   2.6800   2.5443   2.3834   0.6973   1.7016   0.6004 0.6817929 0.9201508 
1 1 1    8    7   15 o   1.7511   0.3933   2.8594   1.4670   4.6048   2.6639   2.0997   1.7575   2.0437   0.6073   1.4585   0.4999 0.5852506 0.7866134 
1 1 1    8    7   16 o   2.1935   0.4063   5.2573   1.8011   4.5256   2.8037   5.7714   2.3501   2.0656   0.6251   2.3214   0.5192 -0.2557492 0.8126240 
1 1 1    8    7   17 o   2.0718   0.4790   4.3188   2.2872   4.7675   3.3039   3.9058   3.1695   2.1511   0.6833   1.9925   0.6714 0.1586089 0.9579656 
1 1 1    8    7   18 f   3.5550   0.3705   13.189   2.5237   16.472   3.6601   10.214   3.4844   4.0151   0.4558   3.0949   0.5843 0.9202440 0.7410797 
1 1 1    8    7   19 o   1.8547   0.3975   3.4166   1.8156   5.7554   2.4611   0.6241   2.6893   2.3111   0.5419   1.3982   0.5817 0.9129381 0.7949923 
1 1 1    8    7   20 o   2.3800   0.4558   6.4992   2.3062   3.6620   3.8124   8.1366   2.8962   2.0020   0.7313   2.7580   0.5444 -0.7559721 0.9116594 
1 1 1    8    7   21 o   3.4224   0.4377   12.411   2.5633   12.381   2.9815   12.494   5.0184   3.4819   0.4281   3.3630   0.7636 0.1189125 0.8754043 
1 1 1    8    7   22 o   2.2921   0.6219   4.4503   3.6445   4.3634   4.2318   4.7000   7.1713   2.1363   0.7720   2.4480   0.9751 -0.3117070 1.243700 
1 1 1    8    7   23 o   1.5670   0.4720   0.7267   2.5117   0.4092   4.2421   0.8981   3.1168   1.6387   0.7078   1.4954   0.6246 0.1432782 0.9439873 
1 1 1    8    7   24 f   2.4769   0.5409   5.7623   2.5592   4.0203   2.8768   12.371   5.6035   1.8888   0.6397   3.0649   0.8723 -1.176089 1.081737 
1 1 1    8    7   25 o   2.0050   0.5904   3.3829   3.8203   5.1302   4.1953  -5.1000   9.2438   2.1254   0.7685   1.8846   0.8966 0.2407701 1.180870 
1 1 1    8    7   26 o   1.4603   0.4572   0.1297   2.6383  -0.2647   3.6279   0.5724   3.8436   1.4055   0.6287   1.5151   0.6638 -0.1096243 0.9143038 
1 1 1    8    8    0 o   10.070   0.3388  102.400   6.7699  110.900   9.5741   93.900   9.5741   10.495   0.4581   9.6452   0.4994 -0.000000 0.000000 
1 1 1    8    8    1 o   12.724   0.3633  162.128   9.2441  162.128   9.2441   0.0000   0.0000   12.724   0.3633  ?   ?       ?      ? 
1 1 1    8    8    2 o   8.7001   0.2766   77.160   4.6091   71.000   7.5470   80.824   5.8208   8.4158   0.4484   8.9844   0.3239 -0.5686436 0.5531572 
1 1 1    8    8    3 o   11.362   0.2474  128.877   5.6088  135.192   8.2916  123.550   7.6155   11.617   0.3569   11.106   0.3428 0.5107050 0.4948700 
1 1 1    8    8    4 o   18.740   0.3226  352.051   12.078  361.405   17.608  343.739   16.598   18.974   0.4640   18.507   0.4484 0.4671898 0.6452883 
1 1 1    8    8    5 o   9.2247   0.2454   85.115   4.2398   86.100   7.4591   84.645   5.1533   9.2589   0.4028   9.1906   0.2804 0.6826115E-01 0.4907688 
1 1 1    8    8    6 o   18.388   0.3202  339.344   11.443  351.200   18.661  332.200   14.486   18.623   0.5010   18.154   0.3990 0.4691353 0.6404844 
1 1 1    8    8    7 o   9.8485   0.3048   99.423   6.0043   99.423   6.0043   0.0000   0.0000   9.8485   0.3048  ?   ?       ?      ? 
1 1 1    8    8    8 f   9.8793   0.2536   95.051   4.7727   94.657   5.8952   95.800   8.1308   9.8130   0.3004   9.9456   0.4088 -0.1326351 0.5072603 
1 1 1    8    8    9 o   3.7676   0.3716   13.156   2.7732   14.500   3.7865   11.600   4.0728   3.9487   0.4795   3.5866   0.5678 0.3621094 0.7431448 
1 1 1    8    8   10 o   7.9298   0.2102   62.644   3.2278   66.762   5.3443   60.279   4.0499   8.1239   0.3289   7.7356   0.2618 0.3882813 0.4203741 
1 1 1    8    8   11 o   4.5883   0.2641   21.219   2.4228   21.656   3.3995   20.767   3.4539   4.6370   0.3666   4.5395   0.3804 0.9747839E-01 0.5282951 
1 1 1    8    8   12 o   6.2255   0.1726   38.864   2.1269   38.895   3.2494   38.841   2.8132   6.2264   0.2609   6.2246   0.2260 0.1800537E-02 0.3451867 
1 1 1    8    8   13 o   5.1196   0.2385   26.447   2.3217   26.489   2.8711   26.370   3.9465   5.1320   0.2797   5.1072   0.3864 0.2474117E-01 0.4769950 
1 1 1    8    8   14 o   3.4137   0.2377   11.898   1.6174   11.551   2.3627   12.204   2.2188   3.3639   0.3512   3.4635   0.3203 -0.9959793E-01 0.4753162 
1 1 1    8    8   15 o   4.4844   0.2070   20.525   1.8465   19.343   2.7071   21.554   2.5250   4.3587   0.3105   4.6102   0.2739 -0.2514992 0.4140395 
1 1 1    8    8   16 o   4.5791   0.2287   20.705   2.0552   18.907   2.6199   23.581   3.3138   4.3293   0.3026   4.8288   0.3431 -0.4995122 0.4574761 
1 1 1    8    8   17 o   2.0122   0.4336   4.2117   1.9068   3.8498   2.6978   4.5730   2.6954   1.9416   0.6175   2.0829   0.6087 -0.1412673 0.8671034 
1 1 1    8    8   18 o   1.4225   0.3980   0.6110   1.8552   2.7273   2.5359  -1.8261   2.7213   1.7047   0.5996   1.1403   0.5235 0.5644860 0.7959900 
1 1 1    8    8   19 o   2.6655   0.4930   9.6026   2.8449  -2.1000   7.1335   11.816   3.1022   1.9393   0.8735   3.3916   0.4573 -1.452272 0.9859452 
1 1 1    8    8   20 o   3.5186   0.6146   11.700   4.2381   6.9228   5.0826   22.600   7.6779   2.5534   0.8502   4.4837   0.8876 -1.930253 1.229102 
1 1 1    8    8   21 o   2.7199   0.6846   6.5612   4.9921   1.8000   6.8076   12.100   7.3424   2.1805   0.9176   3.2594   1.0163 -1.078924 1.369295 
1 1 1    8    8   22 o   2.3926   0.5368   6.2578   2.8673   6.1212   4.4073   6.3581   3.7756   2.3834   0.7916   2.4019   0.7251 -0.1850247E-01 1.073530 
1 1 1    8    8   23 o   2.6772   0.5665   9.3883   4.0338  -1.5000   7.5184   13.790   4.7800   1.9161   0.8762   3.4383   0.7183 -1.522279 1.132965 
1 1 1    8    8   24 o   1.5855   0.7707  -8.6000   7.7460  -8.6000   7.7460   0.0000   0.0000   1.5855   0.7707  ?   ?       ?      ? 
1 1 1    8    8   25 o   2.0131   0.6104   2.8797   4.3945   2.1000   6.6709   3.4774   5.8410   1.9934   0.8739   2.0328   0.8524 -0.3940022E-01 1.220819 
1 1 1    8    9    0 o   17.109   0.6302  295.000   21.498   0.0000   0.0000  295.000   21.498   17.109   0.6302   17.109   0.6302 -0.000000 0.000000 
1 1 1    8    9    1 o   7.1998   0.2178   51.901   3.1350   53.669   4.4929   50.224   4.3766   7.3193   0.3069   7.0804   0.3091 0.2388830 0.4355730 
1 1 1    8    9    2 o   13.997   0.2122  196.272   5.9402  197.326   8.4655  195.250   8.3374   14.034   0.3016   13.960   0.2986 0.7376862E-01 0.4244305 
1 1 1    8    9    3 o   8.5583   0.2452   73.056   3.9555   72.200   4.8293   74.800   6.8949   8.4873   0.2845   8.6292   0.3995 -0.1418715 0.4904564 
1 1 1    8    9    4 o   9.5911   0.2826   92.441   5.4162   89.100   7.4918   96.100   7.8392   9.4100   0.3981   9.7722   0.4011 -0.3621902 0.5651078 
1 1 1    8    9    5 o   7.1018   0.2006   50.770   2.8489   51.495   4.0713   50.073   3.9879   7.1513   0.2847   7.0522   0.2827 0.9910965E-01 0.4012133 
1 1 1    8    9    6 o   7.0500   0.2824   61.418   3.6444   64.700   6.5522   59.948   4.3853   6.8781   0.4763   7.2220   0.3036 -0.3438816 0.5648450 
1 1 1    8    9    7 o   3.9191   0.2680   14.381   1.9462   16.500   3.6024   13.508   2.3127   4.1312   0.4360   3.7070   0.3119 0.4242227 0.5360965 
1 1 1    8    9    8 o   14.962   0.2964  213.509   8.5197  217.630   10.681  206.300   14.126   15.043   0.3550   14.881   0.4746 0.1620827 0.5927285 
1 1 1    8    9    9 o   6.7729   0.2205   46.447   2.9746   46.335   4.4027   46.541   4.0347   6.7616   0.3256   6.7841   0.2974 -0.2248526E-01 0.4409269 
1 1 1    8    9   10 f   5.1949   0.2368   27.124   2.4217   27.380   3.7791   26.946   3.1545   5.2127   0.3625   5.1770   0.3047 0.3571701E-01 0.4735159 
1 1 1    8    9   11 o   7.5028   0.1919   57.157   2.7190   54.417   4.6335   58.596   3.3579   7.3595   0.3148   7.6461   0.2196 -0.2865815 0.3838142 
1 1 1    8    9   12 f   4.1309   0.2414   16.080   1.8341   20.019   3.4838   14.569   2.1572   4.4540   0.3911   3.8079   0.2833 0.6461239 0.4828933 
1 1 1    8    9   13 o   1.5602   0.4282   1.8707   1.5090   0.5000   4.1353   2.0812   1.6208   1.6685   0.7093   1.4519   0.4800 0.2166175 0.8564355 
1 1 1    8    9   14 f   5.2894   0.2040   28.482   2.1536   30.822   3.0756   26.232   3.0166   5.5053   0.2793   5.0734   0.2973 0.4319801 0.4079385 
1 1 1    8    9   15 o   2.1657   0.5008   4.6369   1.9774   4.0000   5.4676   4.7328   2.1209   2.2286   0.8621   2.1029   0.5096 0.1256661 1.001503 
1 1 1    8    9   16 o   2.2563   0.4818   5.3287   2.3548   5.8654   3.4602   4.8658   3.2137   2.3497   0.6906   2.1629   0.6721 0.1867537 0.9636130 
1 1 1    8    9   17 o   3.1765   0.3294   11.129   1.8990   13.426   2.4758   7.8464   2.9598   3.6426   0.3398   2.7103   0.5644 0.9323559 0.6587880 
1 1 1    8    9   18 o   2.4846   0.5938   5.3333   3.0383   4.1365   3.4381   9.6000   6.4915   2.0352   0.6992   2.9340   0.9601 -0.8987389 1.187672 
1 1 1    8    9   19 o   4.7723   0.2582   22.957   2.4515   20.015   3.3099   26.533   3.6488   4.4348   0.3732   5.1099   0.3570 -0.6750722 0.5164612 
1 1 1    8    9   20 o   1.8097   0.5274   1.4545   2.9325   1.2157   3.5856   1.9369   5.0959   1.6519   0.6780   1.9676   0.8080 -0.3157035 1.054717 
1 1 1    8    9   21 o   2.2916   0.4675   6.4332   2.6910  -3.5000   5.8505   9.0985   3.0306   1.6612   0.7645   2.9220   0.5384 -1.260784 0.9350763 
1 1 1    8    9   22 o   2.0068   0.5002   2.7424   3.0448  -3.1548   4.5220   7.6333   4.1182   1.4224   0.6607   2.5911   0.7511 -1.168712 1.000342 
1 1 1    8    9   23 o   3.4289   0.6549   16.078   4.5382   17.100   5.5003   13.900   8.0322   3.7590   0.7578   3.0988   1.0684 0.6602325 1.309859 
1 1 1    8    9   24 o   2.5986   0.5396   5.4629   2.8460   2.4238   3.2410   15.700   5.9483   1.6789   0.6597   3.5182   0.8540 -1.839317 1.079111 
1 1 1    8    9   25 o   1.6334   0.4764   1.7933   2.4699   2.9972   3.9586   1.0259   3.1606   1.7989   0.7218   1.4679   0.6219 0.3309954 0.9527372 
1 1 1    8   10    0 o   18.128   0.3233  331.111   11.701  321.800   16.603  340.300   16.494   17.872   0.4652   18.384   0.4492 -0.000000 0.000000 
1 1 1    8   10    1 o   9.3500   0.2049   87.812   3.8318   88.405   5.4317   87.225   5.4064   9.3815   0.2895   9.3186   0.2901 0.6290913E-01 0.4098208 
1 1 1    8   10    2 o   12.684   0.2124  161.260   5.3756  172.696   7.9218  151.500   7.3185   13.099   0.3024   12.270   0.2982 0.8290758 0.4247131 
1 1 1    8   10    3 o   4.7276   0.2957   22.588   2.7959   22.588   2.7959   0.0000   0.0000   4.7276   0.2957  ?   ?       ?      ? 
1 1 1    8   10    4 o   5.2084   0.2635   30.387   2.5825   30.329   3.1758   30.500   4.4372   5.3017   0.2995   5.1150   0.4337 0.1866760 0.5270991 
1 1 1    8   10    5 o   8.0278   0.1997   63.143   3.2062   64.046   4.5343   62.241   4.5343   8.0840   0.2804   7.9716   0.2844 0.1124020 0.3994190 
1 1 1    8   10    6 o   11.290   0.2550  122.352   5.3147  130.600   9.7540  118.869   6.3382   11.600   0.4204   10.979   0.2886 0.6208878 0.5099770 
1 1 1    8   10    7 o   7.2649   0.2513   46.960   3.3958   45.500   6.0874   47.620   4.0916   7.3538   0.4139   7.1761   0.2851 0.1777658 0.5025749 
1 1 1    8   10    8 o   13.102   0.2435  173.898   6.3776  170.525   9.0728  177.192   8.9669   12.974   0.3497   13.230   0.3389 -0.2564087 0.4869345 
1 1 1    8   10    9 o   6.6327   0.2894   43.292   3.6936   40.529   4.5694   48.500   6.2739   6.3424   0.3602   6.9230   0.4531 -0.5806751 0.5788596 
1 1 1    8   10   10 o   5.5528   0.2613   30.884   2.8753   29.986   3.7917   32.100   4.4107   5.4603   0.3472   5.6452   0.3907 -0.1849504 0.5226517 
1 1 1    8   10   11 o   4.9251   0.3226   24.226   3.0480   23.486   3.7806   25.600   5.1521   4.8262   0.3917   5.0240   0.5127 -0.1977797 0.6452304 
1 1 1    8   10   12 o   3.6388   0.2449   13.057   1.6745   14.397   2.9838   12.442   2.0232   3.7649   0.3963   3.5127   0.2880 0.2521405 0.4898586 
1 1 1    8   10   13 o   2.4246   0.4548   6.2997   2.2606   4.5183   2.9451   8.8545   3.5269   2.0379   0.6449   2.8113   0.6414 -0.7734983 0.9095673 
1 1 1    8   10   14 o   4.7612   0.2034   23.010   1.9258   22.497   2.8593   23.435   2.6054   4.7091   0.3036   4.8133   0.2706 -0.1042194 0.4067160 
1 1 1    8   10   15 o   2.7727   0.2939   7.7297   1.6213   8.7989   2.4369   6.8806   2.1717   2.9431   0.4140   2.6023   0.4173 0.3408515 0.5877969 
1 1 1    8   10   16 o   3.7899   0.3309   12.648   2.3311   8.9140   2.7663   21.796   4.3296   2.9566   0.4678   4.6232   0.4683 -1.666582 0.6618984 
1 1 1    8   10   17 o   2.5106   0.4608   5.1631   2.6533   13.106   4.4236   0.7000   3.3160   3.4812   0.6595   1.5400   0.6438 1.941232 0.9216269 
1 1 1    8   10   18 o   4.4858   0.2940   21.679   2.4502   17.102   4.0458   24.330   3.0790   4.0704   0.4970   4.9011   0.3141 -0.8306942 0.5879173 
1 1 1    8   10   19 o   1.7970   0.5079   1.4708   3.0345   4.1576   3.6356  -4.7000   5.5096   2.0594   0.7183   1.5345   0.7183 0.5248815 1.015796 
1 1 1    8   10   20 o   2.7836   0.5752   7.1602   4.0332   0.1110   5.5159   15.259   5.9122   1.8659   0.8066   3.7014   0.8202 -1.835423 1.150363 
1 1 1    8   10   21 o   3.3517   0.4918   12.431   3.1811   11.833   4.6692   12.948   4.3457   3.2586   0.7341   3.4449   0.6547 -0.1863174 0.9835929 
1 1 1    8   10   22 o   2.7098   0.4850   8.4532   2.6205   8.5757   3.5056   8.2980   3.9452   2.7470   0.6485   2.6726   0.7213 0.7442713E-01 0.9699780 
1 1 1    8   10   23 o   1.6201   0.4953   0.8631   2.9756  -0.6792   4.5872   1.9835   3.9097   1.5462   0.6980   1.6939   0.7028 -0.1476676 0.9905539 
1 1 1    8   10   24 o   2.1210   0.5435   3.3986   3.2431  -0.5767   4.1457   9.6676   5.2061   1.4956   0.6704   2.7463   0.8557 -1.250733 1.087032 
1 1 1    8   10   25 o   2.2584   0.5081   5.8389   2.8512   2.1892   3.8616   10.213   4.2277   1.6824   0.6983   2.8345   0.7384 -1.152106 1.016272 
1 1 1    8   11    0 o   7.7572   0.2873   56.903   4.4211   52.200   6.1594   61.900   6.3495   7.4355   0.4172   8.0788   0.3951 -0.000000 0.000000 
1 1 1    8   11    1 o   9.7341   0.2432   89.617   4.4523   90.755   5.4363   87.300   7.7589   9.7224   0.2796   9.7458   0.3981 -0.2338982E-01 0.4864364 
1 1 1    8   11    2 o   14.072   0.2164  192.501   6.0762  206.244   8.9507  180.754   8.2751   14.538   0.3078   13.606   0.3041 0.9320927 0.4327042 
1 1 1    8   11    3 o   9.1088   0.2027   81.769   3.6892   81.600   5.1149   81.953   5.3262   9.0965   0.2811   9.1211   0.2920 -0.2465439E-01 0.4053308 
1 1 1    8   11    4 o   12.252   0.2109  147.335   5.1593  157.720   7.5615  138.290   7.0571   12.655   0.2987   11.850   0.2978 0.8057461 0.4218109 
1 1 1    8   11    5 o   6.9153   0.2675   46.948   3.4793   41.200   5.8871   50.033   4.3131   6.6457   0.4429   7.1850   0.3001 -0.5393629 0.5350418 
1 1 1    8   11    6 f   5.4872   0.3188   30.739   3.4982   0.0000   0.0000   30.739   3.4982  ?   ?    5.4872   0.3188      ?      ? 
1 1 1    8   11    7 o   5.6785   0.2795   33.289   2.9122   31.000   5.1980   34.336   3.5158   5.5186   0.4710   5.8384   0.3011 -0.3198299 0.5589783 
1 1 1    8   11    8 f   2.7640   0.3886   9.0241   1.8729   5.5000   3.4837   10.457   2.2212   2.3045   0.6967   3.2235   0.3445 -0.9189644 0.7772403 
1 1 1    8   11    9 o   1.9719   0.4919   3.5861   2.3455   2.1000   4.3382   4.2000   2.7882   1.9137   0.7597   2.0301   0.6252 -0.1164232 0.9838370 
1 1 1    8   11   10 o   4.3221   0.3739   19.079   3.2118   20.700   4.4403   17.300   4.6513   4.5203   0.4912   4.1240   0.5639 0.3963275 0.7478328 
1 1 1    8   11   11 o   2.8210   0.4305   8.3931   2.4415   5.1675   3.3604   12.000   3.5534   2.2206   0.6868   3.4214   0.5193 -1.200765 0.8609883 
1 1 1    8   11   12 o   1.6069   0.4248   2.3906   1.5665  -0.7000   4.3978   2.8397   1.6764   1.5801   0.7004   1.6337   0.4808 -0.5360317E-01 0.8495856 
1 1 1    8   11   13 o   2.2660   0.5072   5.5849   2.4362   5.6587   2.8816   5.4000   4.5615   2.2618   0.6190   2.2701   0.8036 -0.8330822E-02 1.014341 
1 1 1    8   11   14 o   1.7811   0.4358   0.8633   1.7036   6.8000   3.9607  -0.4843   1.8871   2.5126   0.7389   1.0496   0.4624 1.463010 0.8716693 
1 1 1    8   11   15 o   4.5079   0.2579   19.060   2.1407   24.455   4.0750   17.004   2.5158   4.9088   0.4151   4.1070   0.3063 0.8018608 0.5158387 
1 1 1    8   11   16 o   3.3349   0.4876   12.083   3.1461   10.635   4.4193   13.572   4.4799   3.1166   0.7230   3.5532   0.6545 -0.4366019 0.9752445 
1 1 1    8   11   17 o   3.0837   0.6806   10.854   4.7677   8.0000   7.0188   13.300   6.4966   2.7679   0.9950   3.3995   0.9290 -0.6316025 1.361273 
1 1 1    8   11   18 o   2.1956   0.5667   3.4747   2.4701   7.2000   6.4172   2.8267   2.6764   2.6533   0.9516   1.7380   0.6155 0.9153366 1.133314 
1 1 1    8   11   19 o   3.0401   0.4691   9.4922   2.9041   5.1669   3.8249   15.380   4.4625   2.2336   0.7373   3.8465   0.5801 -1.612913 0.9381038 
1 1 1    8   11   20 o   2.0080   0.4985   3.8619   2.6812  -0.3908   4.7942   5.7973   3.2343   1.7022   0.7437   2.3138   0.6641 -0.6116422 0.9970658 
1 1 1    8   11   21 o   3.3670   0.8085   14.200   6.5267   15.800   9.2302   12.600   9.2302   3.5248   1.1444   3.2092   1.1423 0.3156478 1.616958 
1 1 1    8   11   22 o   2.5061   0.6100   7.8554   3.7184   6.6651   5.9597   8.6141   4.7581   2.3816   0.9054   2.6305   0.8178 -0.2488935 1.220082 
1 1 1    8   11   23 o   2.1429   0.6023   4.3633   3.6149   3.3934   4.3438   6.5480   6.5194   1.9130   0.7599   2.3728   0.9346 -0.4597398 1.204550 
1 1 1    8   11   24 o   2.2247   0.6675   4.0349   4.4987   2.4893   5.1642   8.9000   9.1619   1.8738   0.7944   2.5756   1.0728 -0.7018231 1.334962 
1 1 1    8   12    0 o   2.3696   0.3488   19.600   2.9246   16.700   4.1360   22.500   4.1360   0.0000   0.5369   4.7392   0.4454 -0.000000 0.000000 
1 1 1    8   12    1 f   3.9972   0.2808   15.164   2.1950   15.500   3.5182   14.950   2.8088   4.0525   0.4341   3.9419   0.3563 0.1106727 0.5615559 
1 1 1    8   12    3 o   2.8888   0.3770   9.4343   1.8735   9.1627   2.1806   10.200   3.6616   2.9240   0.3729   2.8536   0.6554 0.7038951E-01 0.7540390 
1 1 1    8   12    4 o   2.0169   0.4036   4.5008   1.9093   1.2000   3.0195   6.7000   2.4646   1.5354   0.6252   2.4983   0.5105 -0.9628925 0.8071647 
1 1 1    8   12    5 o   8.7843   0.2759   78.068   4.5743   78.500   7.9053   77.851   5.6087   8.7838   0.4500   8.7849   0.3192 -0.1065254E-02 0.5517232 
1 1 1    8   12    6 o   7.7075   0.3265   60.119   5.0143   59.800   6.7968   60.500   7.4277   7.6891   0.4420   7.7259   0.4807 -0.3686190E-01 0.6530073 
1 1 1    8   12    7 o   7.7149   0.2638   59.026   3.8108   62.500   6.7785   57.420   4.6080   7.8696   0.4307   7.5602   0.3048 0.3093500 0.5275976 
1 1 1    8   12    8 f   2.7298   0.5382   7.5259   2.9369   6.6000   3.6230   9.3000   5.0152   2.5030   0.6976   2.9567   0.8196 -0.4536631 1.076340 
1 1 1    8   12    9 o   7.9582   0.3284   64.258   5.2024   65.400   7.0584   62.900   7.6978   8.0411   0.4389   7.8753   0.4887 0.1658783 0.6568758 
1 1 1    8   12   10 f   3.4650   0.5057   12.312   3.5047   12.312   3.5047   0.0000   0.0000   3.4650   0.5057  ?   ?       ?      ? 
1 1 1    8   12   11 o   2.5192   0.5584   6.8766   3.0696   8.8000   4.9826   5.7000   3.8970   2.7577   0.8331   2.2806   0.7438 0.4771736 1.116799 
1 1 1    8   12   12 o   1.7493   0.4739   2.5312   2.3074   2.8546   3.4756   2.2763   3.0855   1.8166   0.6912   1.6820   0.6485 0.1345674 0.9478182 
1 1 1    8   12   13 o   1.7947   0.4282   3.2338   1.7960   1.9991   3.2571   3.7733   2.1528   1.7000   0.6633   1.8894   0.5417 -0.1893586 0.8563572 
1 1 1    8   12   14 o   2.2229   0.5007   4.9329   2.5387   3.5780   3.4300   6.5742   3.7753   1.9661   0.6967   2.4797   0.7192 -0.5136082 1.001343 
1 1 1    8   12   15 o   2.5896   0.5538   6.8865   2.6462   7.1000   6.1997   6.8390   2.9261   2.6565   0.9372   2.5227   0.5904 0.1338389 1.107665 
1 1 1    8   12   16 o   2.1539   0.6359   2.0169   4.5912   0.8000   6.5391   3.2000   6.4478   2.0591   0.8841   2.2486   0.9144 -0.1894505 1.271886 
1 1 1    8   12   17 o   6.0433   0.2082   37.123   2.4890   35.454   3.7570   38.429   3.3228   5.9161   0.3175   6.1705   0.2692 -0.2543521 0.4163139 
1 1 1    8   12   18 o   2.5978   0.5654   7.2319   3.2845   5.3419   4.5587   9.2720   4.7363   2.3073   0.8044   2.8883   0.7949 -0.5809677 1.130857 
1 1 1    8   12   19 o   2.5356   0.5897   6.8847   3.5976   8.8754   4.6285   3.8465   5.7181   2.8317   0.7883   2.2395   0.8774 0.5922346 1.179488 
1 1 1    8   12   20 o   2.4499   0.5750   6.5280   3.2776   7.1728   4.1662   5.4807   5.3093   2.5423   0.7604   2.3575   0.8627 0.1847665 1.149992 
1 1 1    8   12   21 o   2.7603   0.4657   8.2731   2.5564   5.6993   3.3061   12.100   4.0314   2.2412   0.6790   3.2793   0.6376 -1.038155 0.9314416 
1 1 1    8   12   22 o   2.1884   0.6270   4.1584   4.5234  -0.2000   6.2665   8.9000   6.5361   1.7946   0.8125   2.5823   0.9552 -0.7877605 1.253991 
1 1 1    8   12   23 o   2.8053   0.4575   10.506   3.3316   17.157   4.1431  -1.6647   5.6044   3.9725   0.5215   1.6382   0.7518 2.334292 0.9149644 
1 1 1    8   12   24 o   2.0842   0.5059   5.2759   2.6760   6.9518   3.5527   3.0781   4.0685   2.3619   0.7012   1.8066   0.7293 0.5553179 1.011729 
1 1 1    8   13    0 o   7.2505   0.4658   53.700   6.6905   53.700   6.6905   0.0000   0.0000   7.2505   0.4658   7.2505   0.4658 -0.000000 0.000000 
1 1 1    8   13    1 o   3.8362   0.3660   14.298   2.7300   10.700   3.4748   20.100   4.4127   3.2334   0.5373   4.4390   0.4970 -1.205592 0.7319639 
1 1 1    8   13    2 o   5.5167   0.2264   30.647   2.4961   28.956   3.4973   32.402   3.5637   5.3609   0.3262   5.6724   0.3141 -0.3115191 0.4528461 
1 1 1    8   13    3 o   2.7968   0.2803   7.9994   1.5458   8.7235   2.0839   7.1136   2.3050   2.9421   0.3542   2.6516   0.4346 0.2904999 0.5606559 
1 1 1    8   13    4 o   6.9964   0.2800   49.137   3.6663   50.000   6.4659   48.728   4.4510   7.0313   0.4598   6.9615   0.3197 0.6981421E-01 0.5600064 
1 1 1    8   13    5 o   12.311   0.2982  151.355   7.2908  165.600   11.145  140.700   9.6394   12.809   0.4350   11.813   0.4080 0.9956322 0.5964224 
1 1 1    8   13    6 o   6.3778   0.2774   41.336   3.2746   40.000   5.8202   41.955   3.9610   6.2927   0.4625   6.4629   0.3064 -0.1701789 0.5547705 
1 1 1    8   13    7 o   4.3745   0.3104   17.984   2.5641   23.500   4.6451   15.567   3.0751   4.8190   0.4820   3.9301   0.3912 0.8888764 0.6207578 
1 1 1    8   13    8 f   10.307   0.3273  107.992   6.7318  109.500   9.2581  106.300   9.8058   10.389   0.4456   10.225   0.4795 0.1644917 0.6545772 
1 1 1    8   13    9 o   4.4791   0.4307   21.371   3.7712   23.600   5.0258   18.500   5.7049   4.7764   0.5261   4.1818   0.6821 0.5946159 0.8614340 
1 1 1    8   13   10 f   6.3247   0.3862   41.651   4.8298   34.200   6.4012   51.500   7.3593   5.6674   0.5647   6.9821   0.5270 -1.314713 0.7724465 
1 1 1    8   13   11 f   2.6270   0.6087   7.6338   3.1356   7.6338   3.1356   0.0000   0.0000   2.6270   0.6087  ?   ?       ?      ? 
1 1 1    8   13   12 o   1.5057   0.4318   0.7666   1.9535   2.3266   3.3544  -0.0340   2.4031   1.7611   0.6769   1.2503   0.5363 0.5108224 0.8636459 
1 1 1    8   13   13 o   5.5526   0.2579   30.873   2.7093   32.154   4.7009   30.236   3.3154   5.6281   0.4176   5.4770   0.3027 0.1510115 0.5157726 
1 1 1    8   13   14 o   4.2488   0.5026   22.803   2.9365   14.200   6.8802   24.719   3.2471   3.5516   0.9500   4.9459   0.3283 -1.394305 1.005161 
1 1 1    8   13   15 o   3.1542   0.4425   11.273   2.6256   8.1684   4.2278   13.221   3.3500   2.7200   0.7520   3.5884   0.4668 -0.8684042 0.8850963 
1 1 1    8   13   16 o   2.0252   0.5737   2.7404   3.5179   0.9000   5.8412   3.7879   4.4067   1.9698   0.8403   2.0806   0.7814 -0.1108202 1.147485 
1 1 1    8   13   17 o   2.6020   1.0210   5.7000   7.7522   5.7000   7.7522   0.0000   0.0000   2.6020   1.0210  ?   ?       ?      ? 
1 1 1    8   13   18 o   2.0863   0.5173   3.5110   2.8426   0.7665   3.8155   6.9345   4.2614   1.6428   0.6889   2.5299   0.7718 -0.8871644 1.034580 
1 1 1    8   13   19 o   3.4789   0.9484   14.000   6.7803   14.000   6.7803   0.0000   0.0000   3.4789   0.9484  ?   ?       ?      ? 
1 1 1    8   13   20 o   1.6813   0.4500   1.2621   2.5829  -5.9506   4.4746   4.8664   3.1631   1.2516   0.6029   2.1110   0.6684 -0.8593522 0.9000892 
1 1 1    8   13   21 o   2.1562   0.6145   4.5631   4.0069   3.7605   5.1711   5.7690   6.3388   2.0218   0.8201   2.2906   0.9154 -0.2687941 1.229010 
1 1 1    8   13   22 o   1.7726   0.5193   2.2476   2.8094   2.0145   5.2751   2.3399   3.3192   1.8689   0.7980   1.6763   0.6648 0.1926255 1.038603 
1 1 1    8   13   23 o   3.2235   0.5771   12.351   3.7201   19.097   6.1670   8.4921   4.6643   3.8770   0.8209   2.5701   0.8114 1.306951 1.154213 
1 1 1    8   14    1 o   12.874   0.2160  166.142   5.5529  160.622   7.6068  172.439   8.1248   12.646   0.3008   13.101   0.3101 -0.4551411 0.4319772 
1 1 1    8   14    2 o   7.0356   0.2197   49.729   3.0918   49.979   4.3616   49.476   4.3834   7.0536   0.3092   7.0176   0.3123 0.3597260E-01 0.4394683 
1 1 1    8   14    3 o   6.5180   0.2240   42.701   2.9196   41.731   4.1485   43.652   4.1096   6.4442   0.3219   6.5918   0.3117 -0.1476398 0.4480834 
1 1 1    8   14    4 o   11.030   0.2706  124.310   5.5339  117.700   9.7478  127.454   6.7222   10.795   0.4515   11.265   0.2984 -0.4699459 0.5411796 
1 1 1    8   14    5 o   2.5332   0.5229   6.3766   2.8120   4.7000   3.6277   8.9000   4.4507   2.1799   0.7179   2.8866   0.7603 -0.7066786 1.045729 
1 1 1    8   14    6 o   4.5996   0.3300   21.464   3.0331   22.700   4.3544   20.300   4.2273   4.7290   0.4604   4.4702   0.4728 0.2587872 0.6599404 
1 1 1    8   14    7 f   1.8066   0.4277   3.3337   1.8299   1.3000   3.4416   4.1353   2.1607   1.6415   0.6679   1.9717   0.5345 -0.3301867 0.8554175 
1 1 1    8   14    8 o   6.7518   0.4865   47.400   6.5699   47.400   6.5699   0.0000   0.0000   6.7518   0.4865  ?   ?       ?      ? 
1 1 1    8   14    9 f   4.5771   0.4398   22.413   3.9995   19.900   5.3128   25.700   6.0761   4.2861   0.6198   4.8682   0.6241 -0.5821209 0.8795345 
1 1 1    8   14   10 o   6.3817   0.3944   43.073   4.9634   45.300   6.6131   40.200   7.5110   6.6011   0.5009   6.1623   0.6094 0.4387875 0.7888678 
1 1 1    8   14   11 o   3.5107   0.4986   14.461   3.3852   19.800   4.4724   7.3000   5.1797   4.3932   0.5090   2.6281   0.8575 1.765050 0.9971901 
1 1 1    8   14   12 f   3.8117   0.3747   14.848   2.8275   12.187   3.8881   17.834   4.1192   3.4439   0.5645   4.1795   0.4928 -0.7355931 0.7493284 
1 1 1    8   14   13 o   7.1002   0.2494   52.514   3.3429   46.139   5.5575   56.128   4.1846   6.7371   0.4125   7.4634   0.2803 -0.7263055 0.4987102 
1 1 1    8   14   14 o   3.8103   0.4582   16.979   3.0005   12.000   5.3203   19.301   3.6334   3.2733   0.8156   4.3473   0.4179 -1.074018 0.9164653 
1 1 1    8   14   15 o   2.2368   0.6148   1.9502   3.8871   8.8000   7.0062  -1.0959   4.6721   2.8540   0.9970   1.6196   0.7198 1.234339 1.229694 
1 1 1    8   14   16 o   2.0833   0.5227   2.8343   3.2477   7.7702   4.4383  -2.8544   4.7648   2.6563   0.7825   1.5103   0.6932 1.145932 1.045380 
1 1 1    8   14   17 o   3.9710   0.3958   15.165   2.9693   20.091   5.3788   13.006   3.5611   4.3872   0.6130   3.5548   0.5009 0.8324199 0.7916316 
1 1 1    8   14   18 o   2.4751   0.6083   5.9019   4.2713  -3.0000   7.5478   10.096   5.1807   1.9493   0.8861   3.0009   0.8335 -1.051595 1.216510 
1 1 1    8   14   19 f   3.5256   0.5221   14.005   3.5163   14.182   4.5835   13.752   5.4819   3.5885   0.6631   3.4628   0.8066 0.1256838 1.044127 
1 1 1    8   14   20 o   1.3252   0.6032  -1.4170   3.5122   0.0000   0.0000  -1.4170   3.5122  ?   ?    1.3252   0.6032      ?      ? 
1 1 1    8   14   21 o   2.5481   0.6287   8.1171   4.0660   11.509   5.9579   5.1599   5.5629   2.9221   0.9162   2.1741   0.8611 0.7479527 1.257369 
1 1 1    8   14   22 o   2.0515   0.6043   2.7975   4.0285   0.5301   5.0684   6.6874   6.6387   1.7171   0.7570   2.3860   0.9421 -0.6689398 1.208517 
1 1 1    8   14   23 o   1.6030   0.4895  -0.0342   2.9122   4.1482   4.6801  -2.6767   3.7201   1.9673   0.7864   1.2386   0.5831 0.7287271 0.9789835 
1 1 1    8   15    0 o   12.755   0.3147  165.219   7.9554  150.000   11.518  179.100   11.001   12.180   0.4745   13.330   0.4135 -0.000000 0.000000 
1 1 1    8   15    1 f   8.4053   0.3274   71.600   5.5004   68.600   7.7788   74.600   7.7788   8.2268   0.4728   8.5838   0.4531 -0.3569164 0.6548437 
1 1 1    8   15    2 o   12.189   0.2185  149.496   5.3248  150.668   7.4869  148.296   7.5746   12.238   0.3059   12.140   0.3120 0.9814644E-01 0.4369054 
1 1 1    8   15    3 o   10.415   0.2793  109.926   5.3187  109.300   9.7234  110.194   6.3536   10.369   0.4689   10.461   0.3037 -0.9223175E-01 0.5586414 
1 1 1    8   15    4 o   4.0081   0.6622   16.700   5.3085   16.700   5.3085   0.0000   0.0000   4.0081   0.6622  ?   ?       ?      ? 
1 1 1    8   15    5 o   10.840   0.2871  118.697   6.2240   0.0000   0.0000  118.697   6.2240  ?   ?    10.840   0.2871      ?      ? 
1 1 1    8   15    6 o   10.183   0.2899  105.169   5.9032   0.0000   0.0000  105.169   5.9032  ?   ?    10.183   0.2899      ?      ? 
1 1 1    8   15    7 o   2.8972   0.4945   9.1249   2.8095   12.500   4.5201   7.0000   3.5865   3.3151   0.7035   2.4793   0.6952 0.8357997 0.9890536 
1 1 1    8   15    8 o   8.9117   0.3029   82.380   5.3784   85.000   7.3732   79.400   7.8627   9.0787   0.4061   8.7447   0.4496 0.3340216 0.6058079 
1 1 1    8   15    9 o   9.1721   0.2944   86.203   5.3752   94.400   7.5332   77.700   7.6722   9.6290   0.3912   8.7152   0.4402 0.9137878 0.5888623 
1 1 1    8   15   10 o   6.9175   0.3602   48.938   4.9481   48.500   6.6021   49.500   7.4740   6.8916   0.4790   6.9434   0.5382 -0.5179739E-01 0.7204975 
1 1 1    8   15   11 f   5.8437   0.5374   35.000   6.2805   35.000   6.2805   0.0000   0.0000   5.8437   0.5374  ?   ?       ?      ? 
1 1 1    8   15   12 o   9.1110   0.2369   83.939   4.3163   85.674   6.1493   82.254   6.0601   9.2041   0.3341   9.0179   0.3360 0.1861391 0.4738017 
1 1 1    8   15   13 o   5.6717   0.3121   32.766   3.5232   31.283   4.7157   34.639   5.3006   5.5317   0.4262   5.8117   0.4560 -0.2800431 0.6242148 
1 1 1    8   15   14 o   5.8081   0.4020   35.447   4.3588   34.300   7.5894   36.011   5.3246   5.6932   0.6665   5.9230   0.4495 -0.2298365 0.8039308 
1 1 1    8   15   15 o   8.8975   0.2313   80.607   4.0499   77.943   6.2551   82.529   5.3141   8.7591   0.3571   9.0359   0.2941 -0.2768021 0.4625585 
1 1 1    8   15   16 o   2.7515   0.5186   7.9569   2.8048   9.8411   4.7666   6.9590   3.4689   2.9763   0.7883   2.5266   0.6740 0.4497931 1.037139 
1 1 1    8   15   17 o   4.9278   0.3792   26.973   3.3581   20.248   5.7715   30.415   4.1290   4.3872   0.6578   5.4684   0.3775 -1.081164 0.7584076 
1 1 1    8   15   18 o   3.4353   1.1229   14.400   8.8811   0.0000   0.0000   14.400   8.8811  ?   ?    3.4353   1.1229      ?      ? 
1 1 1    8   15   19 o   2.5835   0.5919   8.2669   3.9624   1.0000   7.1408   11.500   4.7630   2.0469   0.9006   3.1201   0.7684 -1.073262 1.183827 
1 1 1    8   15   20 o   2.6509   0.5962   8.7954   4.3101   0.7000   6.5284   15.050   5.7385   1.8813   0.8424   3.4205   0.8440 -1.539201 1.192458 
1 1 1    8   15   21 o   2.5721   0.6681   8.3017   4.5618   6.3069   6.3294   10.458   6.5805   2.3485   0.9222   2.7957   0.9669 -0.4471457 1.336161 
1 1 1    8   15   22 o   2.2035   0.6544   5.0767   4.5219   6.1000   8.6151   4.6876   5.3125   2.3305   1.0077   2.0764   0.8351 0.2541115 1.308761 
1 1 1    8   16    0 o   13.931   0.2801  197.005   7.7805  190.600   11.142  203.100   10.869   13.704   0.4074   14.159   0.3845 -0.000000 0.000000 
1 1 1    8   16    1 o   2.4099   0.4430   6.2798   2.0887   6.7000   3.5126   6.0500   2.5978   2.4608   0.6873   2.3590   0.5592 0.1018193 0.8860152 
1 1 1    8   16    2 o   12.129   0.2514  152.531   5.7681  142.700   9.7228  157.871   7.1652   11.779   0.4127   12.479   0.2871 -0.7000294 0.5027601 
1 1 1    8   16    3 o   10.288   0.2598  109.774   5.0081  104.600   8.6436  112.389   6.1445   10.057   0.4297   10.519   0.2921 -0.4616146 0.5195934 
1 1 1    8   16    4 o   8.8947   0.2796   82.922   4.5628   78.500   8.1571   84.936   5.5045   8.6602   0.4710   9.1292   0.3015 -0.4689817 0.5591817 
1 1 1    8   16    5 o   15.328   0.1890  240.168   5.0749  235.100   9.8981  241.975   5.9110   15.160   0.3264   15.495   0.1907 -0.3347340 0.3780846 
1 1 1    8   16    6 o   5.8820   0.3335   35.274   3.9230   0.0000   0.0000   35.274   3.9230  ?   ?    5.8820   0.3335      ?      ? 
1 1 1    8   16    7 o   6.2083   0.3257   39.046   4.0436   0.0000   0.0000   39.046   4.0436  ?   ?    6.2083   0.3257      ?      ? 
1 1 1    8   16    8 o   7.6302   0.4185   59.200   6.3861   59.200   6.3861   0.0000   0.0000   7.6302   0.4185  ?   ?       ?      ? 
1 1 1    8   16    9 o   7.0009   0.3583   50.119   5.0113   47.100   7.0509   53.200   7.1237   6.7838   0.5197   7.2179   0.4935 -0.4340606 0.7166479 
1 1 1    8   16   10 o   4.8782   0.6128   24.600   5.9783   24.600   5.9783   0.0000   0.0000   4.8782   0.6128  ?   ?       ?      ? 
1 1 1    8   16   11 f   8.2946   0.3518   70.689   5.8312   72.100   8.1365   69.200   8.3613   8.3850   0.4852   8.2042   0.5096 0.1808605 0.7036121 
1 1 1    8   16   12 o   5.4729   0.3569   27.571   3.6273   40.700   6.8825   22.522   4.2681   6.2612   0.5496   4.6846   0.4555 1.576567 0.7138649 
1 1 1    8   16   13 o   4.3840   0.3925   19.964   3.4089   16.547   4.7056   23.736   4.9451   3.9783   0.5914   4.7897   0.5162 -0.8113515 0.7850144 
1 1 1    8   16   14 o   2.4637   0.5257   5.6483   2.8054   10.141   4.8012   3.3192   3.4569   3.0151   0.7876   1.9123   0.6967 1.102775 1.051498 
1 1 1    8   16   15 o   3.1109   0.4976   11.585   2.9266   7.1200   5.3222   13.520   3.5040   2.5942   0.8701   3.6276   0.4830 -1.033374 0.9951356 
1 1 1    8   16   16 o   2.9901   0.5508   8.9644   2.8986   11.900   6.1870   8.1389   3.2809   3.2384   0.9149   2.7418   0.6136 0.4965236 1.101603 
1 1 1    8   16   17 o   1.9869   0.6448  -3.9673   5.7939  -1.1000   8.7566  -6.2000   7.7272   2.1828   0.9766   1.7909   0.8422 0.3918829 1.289602 
1 1 1    8   16   18 o   2.7777   0.6497   9.3486   4.2611   7.5000   6.4833   10.754   5.6537   2.5778   0.9517   2.9776   0.8847 -0.3998010 1.299445 
1 1 1    8   16   19 o   2.6139   1.0641   9.0000   8.7446   0.0000   0.0000   9.0000   8.7446  ?   ?    2.6139   1.0641      ?      ? 
1 1 1    8   16   20 o   3.3607   0.7014   14.030   5.6855   26.600   8.8450   5.1792   7.4220   4.4222   1.0208   2.2992   0.9623 2.122992 1.402869 
1 1 1    8   16   21 o   2.4726   0.5522   7.9111   3.0725   6.1147   5.4177   8.7628   3.7304   2.2576   0.8621   2.6875   0.6904 -0.4298449 1.104435 
1 1 1    8   17    0 o   10.310   0.2557  107.924   5.2513  109.400   7.6377  106.600   7.2319   10.373   0.3692   10.246   0.3539 -0.000000 0.000000 
1 1 1    8   17    1 o   8.4436   0.2007   72.369   3.3895   72.914   4.7676   71.813   4.8199   8.4769   0.2812   8.4104   0.2865 0.6656265E-01 0.4014815 
1 1 1    8   17    2 o   10.249   0.2392  108.307   4.5198  103.900   8.0604  110.328   5.4587   10.055   0.4008   10.443   0.2614 -0.3873158 0.4784933 
1 1 1    8   17    3 f   9.9559   0.2780  101.333   5.5269   93.500   7.7129  109.600   7.9238   9.5547   0.4036   10.357   0.3825 -0.8024158 0.5560887 
1 1 1    8   17    4 o   6.8007   0.5044   47.700   6.8602   47.700   6.8602   0.0000   0.0000   6.8007   0.5044  ?   ?       ?      ? 
1 1 1    8   17    5 o   7.4110   0.2889   55.216   3.8775   57.500   7.2812   54.313   4.5812   7.4900   0.4861   7.3320   0.3124 0.1579652 0.5778058 
1 1 1    8   17    6 o   1.8880   0.5609   0.8420   3.6364   2.3000   4.9287  -0.9000   5.3872   1.9974   0.8040   1.7785   0.7824 0.2189149 1.121846 
1 1 1    8   17    7 o   5.1670   0.3908   27.051   4.0388   0.0000   0.0000   27.051   4.0388  ?   ?    5.1670   0.3908      ?      ? 
1 1 1    8   17    8 o   7.1721   0.3607   52.221   5.1493   56.700   7.7619   48.700   6.8818   7.4411   0.5216   6.9032   0.4985 0.5378723 0.7214413 
1 1 1    8   17   10 o   3.7178   0.6172   14.922   4.4509   12.000   5.6735   19.600   7.1776   3.2643   0.8578   4.1713   0.8876 -0.9069960 1.234377 
1 1 1    8   17   11 o   1.7299   0.7651  -0.9000   5.2188  -0.9000   5.2188   0.0000   0.0000   1.7299   0.7651  ?   ?       ?      ? 
1 1 1    8   17   12 o   2.7315   0.5711   7.1822   3.6248   13.600   5.6342   2.6500   4.7347   3.4770   0.8230   1.9859   0.7919 1.491197 1.142125 
1 1 1    8   17   13 o   6.2736   0.3865   40.945   4.8280   38.700   7.0276   42.951   6.6440   6.0977   0.5763   6.4494   0.5151 -0.3516765 0.7729049 
1 1 1    8   17   14 o   3.2421   0.5454   11.252   3.7677   17.420   5.5065   5.8239   5.1663   4.0664   0.6771   2.4178   0.8553 1.648587 1.090822 
1 1 1    8   17   15 o   3.6898   0.5679   12.027   3.2648   21.100   8.0767   10.255   3.5694   4.2902   0.9647   3.0894   0.5993 1.200829 1.135721 
1 1 1    8   17   16 o   3.6580   0.5388   14.906   3.8094   16.524   5.5957   13.509   5.2005   3.8503   0.7536   3.4657   0.7703 0.3845732 1.077615 
1 1 1    8   17   17 o   2.5045   1.0836   3.9000   9.9752   0.0000   0.0000   3.9000   9.9752  ?   ?    2.5045   1.0836      ?      ? 
1 1 1    8   17   18 o   2.3854   0.5968   4.6515   3.5429   13.300   6.5781   1.1177   4.2048   3.1193   0.9602   1.6515   0.7090 1.467746 1.193610 
1 1 1    8   17   19 o   2.3834   0.5766   7.1730   3.4568   3.6500   6.1824   8.7753   4.1694   2.0899   0.8767   2.6769   0.7492 -0.5869305 1.153240 
1 1 1    8   17   20 o   2.5015   0.6324   8.0022   3.9943   8.7167   5.9063   7.4000   5.4224   2.5786   0.9142   2.4243   0.8742 0.1543071 1.264895 
1 1 1    8   17   21 o   1.7544   0.5486   1.2730   3.7529   0.8870   5.8938   1.5362   4.8671   1.7824   0.7991   1.7265   0.7519 0.5593884E-01 1.097244 
1 1 1    8   18    0 o   6.6484   0.3298   44.772   4.2896   48.700   6.6690   42.000   5.6022   6.8896   0.4897   6.4071   0.4420 -0.000000 0.000000 
1 1 1    8   18    1 o   8.4817   0.1972   72.369   3.3431   74.795   4.8396   70.155   4.6234   8.6171   0.2808   8.3463   0.2770 0.2707577 0.3944277 
1 1 1    8   18    2 o   4.9510   0.3749   23.713   3.3472   28.500   6.5269   22.004   3.8989   5.2477   0.6219   4.6542   0.4189 0.5935783 0.7497872 
1 1 1    8   18    3 f   11.137   0.2200  128.754   4.6696  111.700   7.5842  139.167   5.9261   10.509   0.3608   11.764   0.2519 -1.255280 0.4400569 
1 1 1    8   18    4 o   8.7728   0.2988   78.343   5.1446   77.100   8.0522   79.200   6.6876   8.7006   0.4627   8.8450   0.3780 -0.1444283 0.5975277 
1 1 1    8   18    5 o   5.7322   0.6047   33.900   6.9320   33.900   6.9320   0.0000   0.0000   5.7322   0.6047  ?   ?       ?      ? 
1 1 1    8   18    6 o   5.3108   0.4226   29.117   4.4861   30.500   6.4222   27.800   6.2691   5.4358   0.5907   5.1858   0.6044 0.2499752 0.8451738 
1 1 1    8   18    7 o   3.6212   0.4963   13.451   3.5946   0.0000   0.0000   13.451   3.5946  ?   ?    3.6212   0.4963      ?      ? 
1 1 1    8   18    8 f   9.6412   0.4721   95.400   9.1029   0.0000   0.0000   95.400   9.1029  ?   ?    9.6412   0.4721      ?      ? 
1 1 1    8   18    9 o   3.5376   0.6761   14.786   5.0540   10.300   7.5661   18.400   6.7914   3.0400   1.0373   4.0353   0.8673 -0.9952548 1.352146 
1 1 1    8   18   11 o   8.5982   0.3627   76.635   6.1994   79.100   8.4094   73.700   9.1752   8.7676   0.4796   8.4289   0.5443 0.3387089 0.7254146 
1 1 1    8   18   12 o   6.6663   0.3563   44.699   4.6308   50.700   7.6083   41.168   5.8364   6.9969   0.5437   6.3358   0.4606 0.6611710 0.7125627 
1 1 1    8   18   13 o   3.0598   0.6025   11.303   3.8810   6.0000   7.2666   13.419   4.5906   2.6000   0.9971   3.5196   0.6767 -0.9196157 1.205017 
1 1 1    8   18   14 o   4.0402   0.5575   18.768   4.2784   13.600   6.6273   22.461   5.6022   3.4443   0.9371   4.6361   0.6042 -1.191794 1.115004 
1 1 1    8   18   15 o   1.4917   0.4853  -3.0471   3.3824  -1.2162   4.5389  -5.3336   5.0724   1.5754   0.7041   1.4081   0.6682 0.1673543 0.9706850 
1 1 1    8   18   16 f   2.2982   0.5687   4.0761   3.1032   10.425   5.8707   1.6142   3.6557   2.9268   0.9082   1.6697   0.6848 1.257056 1.137430 
1 1 1    8   18   17 o   2.2948   0.5008   6.5375   3.4083  -6.5000   6.8315   10.858   3.9327   1.5549   0.7479   3.0347   0.6662 -1.479756 1.001630 
1 1 1    8   18   18 o   2.9304   0.5919   9.8417   3.3331   14.205   6.4372   8.2434   3.8961   3.2535   0.9378   2.6073   0.7223 0.6461897 1.183737 
1 1 1    8   18   19 o   2.1205   0.5906   4.6944   3.7404   3.0793   5.5430   6.0448   5.0683   1.9793   0.8302   2.2617   0.8402 -0.2823147 1.181207 
1 1 1    8   18   20 o   2.5361   0.5783   9.2978   4.5119  -7.5000   9.4406   14.270   5.1365   1.7465   0.8494   3.3257   0.7849 -1.579171 1.156516 
1 1 1    8   19    0 o   4.8330   0.9046   18.900   6.3517   18.900   6.3517   0.0000   0.0000   4.8330   0.9046   4.8330   0.9046 -0.000000 0.000000 
1 1 1    8   19    1 o   12.211   0.2159  150.046   5.0130  151.600   8.5527  149.233   6.1873   12.243   0.3493   12.179   0.2540 0.6334877E-01 0.4318968 
1 1 1    8   19    2 o   2.7801   0.5940   8.2017   3.6083   10.400   5.3764   6.4000   4.8672   3.0689   0.8478   2.4913   0.8321 0.5775731 1.187943 
1 1 1    8   19    3 o   7.5126   0.2923   53.549   4.0074   67.100   7.7197   48.550   4.6886   8.0979   0.4767   6.9273   0.3384 1.170572 0.5845687 
1 1 1    8   19    4 o   5.2347   0.3850   29.502   3.4432   25.800   6.7300   30.815   4.0074   4.9574   0.6788   5.5119   0.3635 -0.5544915 0.7699987 
1 1 1    8   19    5 o   6.1800   0.5840   39.700   7.2180   39.700   7.2180   0.0000   0.0000   6.1800   0.5840  ?   ?       ?      ? 
1 1 1    8   19    6 o   12.338   0.2507  154.510   6.1362  155.300   9.2920  153.900   8.1715   12.354   0.3761   12.321   0.3316 0.3202629E-01 0.5013943 
1 1 1    8   19    7 o   13.241   0.2257  180.458   5.2470  171.700   10.123  183.676   6.1356   12.975   0.3901   13.507   0.2271 -0.5320206 0.4513759 
1 1 1    8   19    8 o   6.4834   0.4097   44.199   5.2667   39.900   7.6886   48.000   7.2292   6.1625   0.6238   6.8043   0.5312 -0.6418729 0.8193622 
1 1 1    8   19   10 o   4.1472   0.6557   19.592   5.2903   19.500   7.2028   19.700   7.7955   4.1530   0.8937   4.1414   0.9599 0.1158762E-01 1.311500 
1 1 1    8   19   11 o   5.4182   0.5677   32.150   5.8970   25.900   8.3396   38.400   8.3396   4.8065   0.9006   6.0299   0.6915 -1.223374 1.135482 
1 1 1    8   19   12 o   4.8661   0.4493   24.819   4.3666   25.300   6.0618   24.300   6.2956   4.9219   0.6158   4.8104   0.6544 0.1114388 0.8985595 
1 1 1    8   19   13 o   5.1424   0.6561   31.514   6.1875   36.500   7.8807   23.500   9.9910   5.8708   0.6712   4.4140   1.1276 1.456813 1.312271 
1 1 1    8   19   14 o   2.5322   0.7155   5.6000   5.4795   5.4000   7.7492   5.8000   7.7492   2.5151   1.0096   2.5494   1.0142 -0.3427982E-01 1.431081 
1 1 1    8   19   15 o   2.6261   1.0181   7.8000   7.6369   7.8000   7.6369   0.0000   0.0000   2.6261   1.0181  ?   ?       ?      ? 
1 1 1    8   19   16 o   2.3938   0.6890   6.6034   5.1142   6.2000   6.6211   7.2000   8.0523   2.3277   0.9336   2.4599   1.0135 -0.1322699 1.378011 
1 1 1    8   19   17 o   2.0331   0.6538   0.3593   5.7723  -2.8000   9.6845   2.1000   7.1887   2.0121   0.9451   2.0540   0.9037 -0.4193902E-01 1.307640 
1 1 1    8   19   18 o   2.6995   0.6388   9.2463   4.1163   12.647   6.2250   6.6035   5.4873   3.0611   0.9326   2.3379   0.8731 0.7232087 1.277560 
1 1 1    8   19   19 o   2.5486   0.6771   7.3678   3.8072   14.400   9.0126   5.8403   4.2004   2.9308   1.1136   2.1664   0.7707 0.7644315 1.354271 
1 1 1    8   20    0 o   7.2686   0.3268   54.360   4.6839   51.600   6.8378   56.800   6.4292   7.0818   0.4881   7.4554   0.4346 -0.000000 0.000000 
1 1 1    8   20    1 f   6.3483   0.3422   40.900   4.3453   0.0000   0.0000   40.900   4.3453  ?   ?    6.3483   0.3422      ?      ? 
1 1 1    8   20    2 o   4.2518   0.4838   21.503   3.3428   15.300   6.3562   23.874   3.9302   3.6685   0.8780   4.8351   0.4064 -1.166615 0.9675335 
1 1 1    8   20    3 f   7.5675   0.3046   59.393   4.2945   56.500   7.4875   60.811   5.2425   7.3944   0.5063   7.7406   0.3386 -0.3462038 0.6091002 
1 1 1    8   20    4 o   13.326   0.2224  176.824   5.4073  187.400   10.075  172.545   6.4085   13.567   0.3713   13.084   0.2449 0.4829550 0.4447972 
1 1 1    8   20    5 o   9.9772   0.2646   97.090   4.8434  112.200   9.1069   91.130   5.7194   10.464   0.4351   9.4903   0.3013 0.9739552 0.5292922 
1 1 1    8   20    6 f   11.409   0.2788  131.641   6.2878  139.900   9.7698  125.800   8.2155   11.698   0.4176   11.119   0.3694 0.5787373 0.5575373 
1 1 1    8   20    7 o   5.5742   0.4357   36.761   3.9861   24.300   7.5018   41.664   4.7052   4.7475   0.7901   6.4008   0.3675 -1.653319 0.8713815 
1 1 1    8   20    8 o   10.507   0.3260  113.293   6.8414  106.300   9.6360  120.400   9.7149   10.173   0.4736   10.841   0.4480 -0.6687746 0.6519668 
1 1 1    8   20    9 o   4.6355   0.6632   22.600   6.1485   0.0000   0.0000   22.600   6.1485  ?   ?    4.6355   0.6632      ?      ? 
1 1 1    8   20   10 o   8.2921   0.5748   71.400   9.5323   0.0000   0.0000   71.400   9.5323  ?   ?    8.2921   0.5748      ?      ? 
1 1 1    8   20   11 o   9.5766   0.3846   95.856   7.2961   83.700   10.525  107.100   10.123   8.9590   0.5874   10.194   0.4965 -1.235185 0.7691434 
1 1 1    8   20   12 o   2.7552   0.8944   8.5000   5.6383   0.0000   0.0000   8.5000   5.6383  ?   ?    2.7552   0.8944      ?      ? 
1 1 1    8   20   13 f   6.0001   0.5297   37.980   6.3565   0.0000   0.0000   37.980   6.3565  ?   ?    6.0001   0.5297      ?      ? 
1 1 1    8   20   14 o   2.9265   0.6648   11.134   4.4707   9.3000   6.9373   12.436   5.8466   2.7162   0.9873   3.1367   0.8905 -0.4204657 1.329578 
1 1 1    8   20   15 o   2.4169   0.6467   7.2823   4.4099   4.8000   6.6032   9.2809   5.9249   2.1937   0.9120   2.6401   0.9172 -0.4463375 1.293462 
1 1 1    8   20   16 o   2.4307   0.7137   6.2206   5.1565   5.8452   5.9208   7.4000   10.493   2.2840   0.8934   2.5774   1.1133 -0.2933800 1.427432 
1 1 1    8   20   17 o   3.0413   0.7448   11.357   4.4945   0.0000   0.0000   11.357   4.4945  ?   ?    3.0413   0.7448      ?      ? 
1 1 1    8   20   18 f   2.0178   0.6114   3.7908   4.1543  -1.2000   9.4850   4.9754   4.6211   1.9747   0.9300   2.0610   0.7939 -0.8638561E-01 1.222769 
1 1 1    8   21    0 o   5.1578   0.7944   22.100   6.3718   22.100   6.3718   0.0000   0.0000   5.1578   0.7944   5.1578   0.7944 -0.000000 0.000000 
1 1 1    8   21    1 o   15.717   0.1890  248.883   5.9217  253.900   8.7823  244.700   8.0189   15.857   0.2769   15.578   0.2574 0.2797279 0.3780611 
1 1 1    8   21    2 o   10.621   0.2742  123.897   5.1303   94.500   9.2038  137.147   6.1793   9.5827   0.4802   11.659   0.2650 -2.076767 0.5484897 
1 1 1    8   21    3 o   4.0535   0.5692   18.379   3.6604   17.400   8.1033   18.630   4.1028   3.8522   1.0313   4.2549   0.4821 -0.4027421 1.138436 
1 1 1    8   21    4 o   11.640   0.2642  136.962   5.2811  139.500   10.713  136.148   6.0699   11.660   0.4594   11.620   0.2612 0.4089928E-01 0.5284494 
1 1 1    8   21    5 f   16.971   0.1928  283.534   5.0647  301.900   11.983  279.539   5.5884   17.250   0.3473   16.691   0.1674 0.5587521 0.3855597 
1 1 1    8   21    6 o   4.9379   0.5401   30.565   4.0429   19.200   8.1121   34.321   4.6634   4.0726   1.0026   5.8031   0.4018 -1.730495 1.080154 
1 1 1    8   21    7 o   11.740   0.2559  132.803   5.1560  154.100   10.797  126.511   5.8684   12.277   0.4397   11.203   0.2619 1.073555 0.5118156 
1 1 1    8   21    8 o   13.791   0.2841  193.960   7.8178  191.000   11.386  196.600   10.753   13.682   0.4161   13.900   0.3868 -0.2178974 0.5681031 
1 1 1    8   21    9 o   3.9066   1.1082   18.200   9.0585   18.200   9.0585   0.0000   0.0000   3.9066   1.1082  ?   ?       ?      ? 
1 1 1    8   21   10 o   4.7094   0.6558   24.878   5.8020   26.700   9.8175   23.900   7.1924   4.7250   1.0644   4.6938   0.7662 0.3123283E-01 1.311502 
1 1 1    8   21   11 o   3.1019   0.7394   11.251   5.3921   14.000   8.3689   9.3000   7.0506   3.3580   1.0897   2.8457   0.9999 0.5122745 1.478897 
1 1 1    8   21   12 o   2.5854   0.7253   6.3562   5.5365   11.000   8.8772   3.4000   7.0829   2.9497   1.1088   2.2212   0.9354 0.7285550 1.450668 
1 1 1    8   21   13 o   2.7240   0.5955   8.7201   4.9067  -5.5000   7.9416   17.500   6.2402   1.7340   0.8266   3.7141   0.8574 -1.980100 1.190979 
1 1 1    8   21   14 o   2.9638   1.1301   13.500   9.3025   0.0000   0.0000   13.500   9.3025  ?   ?    2.9638   1.1301      ?      ? 
1 1 1    8   21   15 o   2.3362   0.6603   5.9920   4.4792   6.0000   7.9673   5.9883   5.4162   2.3914   0.9987   2.2810   0.8641 0.1103799 1.320605 
1 1 1    8   21   16 f   4.8701   0.4698   27.422   4.5311   22.989   6.2499   32.334   6.5787   4.4100   0.7086   5.3302   0.6171 -0.9201670 0.9396560 
1 1 1    8   21   17 o   2.1258   0.9199   4.4276   7.1912   4.4276   7.1912   0.0000   0.0000   2.1258   0.9199  ?   ?       ?      ? 
1 1 1    8   22    0 o   7.9113   0.5249   64.400   8.2216   64.400   8.2216   0.0000   0.0000   7.9113   0.5249   7.9113   0.5249 -0.000000 0.000000 
1 1 1    8   22    1 o   16.200   0.1806  264.599   5.8440  260.900   8.4441  268.000   8.0963   16.088   0.2624   16.312   0.2482 -0.2243156 0.3611924 
1 1 1    8   22    2 o   13.406   0.2230  179.901   5.3619  186.100   10.220  177.547   6.2983   13.530   0.3777   13.281   0.2371 0.2488041 0.4459483 
1 1 1    8   22    3 o   19.410   0.1377  358.121   3.2861  404.800   10.404  352.948   3.4634   20.042   0.2595   18.778   0.0922 1.263931 0.2754464 
1 1 1    8   22    4 o   14.576   0.2350  209.873   5.5365  224.400   12.380  206.241   6.1900   14.831   0.4174   14.322   0.2161 0.5082941 0.4699990 
1 1 1    8   22    5 o   9.5549   0.2961   93.588   4.9854   92.300   9.6432   94.058   5.8241   9.4632   0.5095   9.6466   0.3019 -0.1833496 0.5922222 
1 1 1    8   22    6 o   4.2765   0.5413   19.177   3.9827   21.500   7.8653   18.376   4.6185   4.3436   0.9332   4.2094   0.5486 0.1341982 1.082502 
1 1 1    8   22    7 o   12.039   0.2957  148.274   7.1156  150.200   10.276  146.500   9.8629   12.110   0.4242   11.968   0.4120 0.1420918 0.5914132 
1 1 1    8   22    8 f   3.5979   0.7241   15.323   5.4740   18.600   8.2103   12.700   7.3446   3.9267   1.0319   3.2691   1.0160 0.6575866 1.448172 
1 1 1    8   22    9 o   10.068   0.3435  105.585   6.9038  115.000   9.9668   96.900   9.5721   10.508   0.4742   9.6269   0.4972 0.8812733 0.6870709 
1 1 1    8   22   10 o   6.0510   0.7719   41.700   9.3420   41.700   9.3420   0.0000   0.0000   6.0510   0.7719  ?   ?       ?      ? 
1 1 1    8   22   11 o   3.6732   0.9710   18.000   7.2417   0.0000   0.0000   18.000   7.2417  ?   ?    3.6732   0.9710      ?      ? 
1 1 1    8   22   12 o   3.4614   1.0063   17.000   7.3834   0.0000   0.0000   17.000   7.3834  ?   ?    3.4614   1.0063      ?      ? 
1 1 1    8   22   13 o   2.0591   0.9517  -0.9000   9.2073  -0.9000   9.2073   0.0000   0.0000   2.0591   0.9517  ?   ?       ?      ? 
1 1 1    8   22   14 o   2.3071   0.7071   4.0589   5.9703   7.8000   9.2626   1.4000   7.8088   2.5549   1.0725   2.0593   0.9217 0.4955447 1.414186 
1 1 1    8   22   15 o   1.7535   0.8446  -6.0000   8.7798   0.0000   0.0000  -6.0000   8.7798  ?   ?    1.7535   0.8446      ?      ? 
1 1 1    8   23    1 o   11.483   0.2875  134.102   6.5311  138.800   10.078  130.700   8.5759   11.640   0.4329   11.327   0.3786 0.3128462 0.5750775 
1 1 1    8   23    2 o   11.729   0.2537  139.736   5.5066  140.500   9.8735  139.391   6.6342   11.715   0.4214   11.744   0.2825 -0.2910805E-01 0.5073208 
1 1 1    8   23    3 o   16.915   0.1607  293.447   5.2621  265.300   8.3494  311.993   6.7774   16.212   0.2575   17.617   0.1923 -1.405010 0.3214108 
1 1 1    8   23    4 o   12.763   0.2477  163.987   5.5733  170.000   10.915  161.866   6.4821   12.866   0.4242   12.660   0.2560 0.2051411 0.4954390 
1 1 1    8   23    5 o   9.6131   0.2723   93.630   4.8694   97.400   8.7196   91.921   5.8699   9.7117   0.4489   9.5144   0.3085 0.1972857 0.5446913 
1 1 1    8   23    6 f   4.1890   1.0262   21.600   8.5297   21.600   8.5297   0.0000   0.0000   4.1890   1.0262  ?   ?       ?      ? 
1 1 1    8   23    7 o   2.8920   0.7410   9.6975   5.3907   12.500   8.7771   8.0000   6.8309   3.1312   1.1140   2.6528   0.9774 0.4783623 1.481976 
1 1 1    8   23    8 o   2.5143   1.0323   6.5000   8.3168   6.5000   8.3168   0.0000   0.0000   2.5143   1.0323  ?   ?       ?      ? 
1 1 1    8   23    9 o   2.7091   0.9849   9.8000   6.9036   9.8000   6.9036   0.0000   0.0000   2.7091   0.9849  ?   ?       ?      ? 
1 1 1    8   23   10 o   3.6400   0.7667   20.097   6.0752   17.900   9.5306   21.600   7.8847   3.3400   1.1631   3.9400   0.9991 -0.5999451 1.533333 
1 1 1    8   23   11 o   2.0430   0.9528  -1.8000   9.5536  -1.8000   9.5536   0.0000   0.0000   2.0430   0.9528  ?   ?       ?      ? 
1 1 1    8   23   12 o   1.7883   0.6001  -4.9270   5.6901  -2.8000   8.7267  -6.5000   7.5048   1.9316   0.9041   1.6451   0.7894 0.2865118 1.200189 
1 1 1    8   23   13 o   2.9574   0.9367   12.106   6.2121   0.0000   0.0000   12.106   6.2121  ?   ?    2.9574   0.9367      ?      ? 
1 1 1    8   23   14 o   2.3308   0.7401   4.5712   7.4212  -2.1000   10.361   11.600   10.635   1.9971   0.9498   2.6646   1.1352 -0.6675162 1.480155 
1 1 1    8   24    0 o   7.2705   0.5823   55.700   8.3429   55.700   8.3429   0.0000   0.0000   7.2705   0.5823   7.2705   0.5823 -0.000000 0.000000 
1 1 1    8   24    1 o   7.1637   0.4089   53.694   5.7499   70.300   8.8158   41.400   7.5853   8.1349   0.5419   6.1925   0.6125 1.942372 0.8177457 
1 1 1    8   24    2 o   7.8630   0.3663   65.362   5.7083   66.500   8.6931   64.500   7.5688   7.8944   0.5506   7.8315   0.4832 0.6290436E-01 0.7325648 
1 1 1    8   24    3 o   6.1286   0.4141   41.578   4.5035   38.100   8.3491   43.005   5.3483   5.8295   0.7161   6.4277   0.4160 -0.5982151 0.8281893 
1 1 1    8   24    4 o   6.0886   0.3974   39.055   4.3275   42.600   8.3149   37.738   5.0680   6.1719   0.6736   6.0053   0.4220 0.1666608 0.7948633 
1 1 1    8   24    5 o   4.2675   0.6416   24.368   4.2563   20.200   9.9587   25.300   4.7080   3.6680   1.1885   4.8671   0.4837 -1.199080 1.283169 
1 1 1    8   24    6 o   5.7973   0.4631   38.813   4.3606   36.900   9.1281   39.378   4.9636   5.4827   0.8324   6.1120   0.4061 -0.6292396 0.9261971 
1 1 1    8   24    7 o   3.9417   0.7219   21.504   5.6466   24.100   8.9686   19.800   7.2679   4.0616   1.0839   3.8218   0.9539 0.2397897 1.443848 
1 1 1    8   24    8 o   5.7785   0.6417   38.100   7.4164   0.0000   0.0000   38.100   7.4164  ?   ?    5.7785   0.6417      ?      ? 
1 1 1    8   24    9 f   2.7970   0.7666   10.843   6.1072   10.500   9.3275   11.100   8.0799   2.7677   1.1088   2.8264   1.0587 -0.5877471E-01 1.533112 
1 1 1    8   24   10 o   2.6139   1.0345   8.8000   8.0234   0.0000   0.0000   8.8000   8.0234  ?   ?    2.6139   1.0345      ?      ? 
1 1 1    8   24   11 o   4.3145   0.7247   25.979   6.0068   27.500   9.9233   25.100   7.5464   4.2418   1.1436   4.3872   0.8905 -0.1454749 1.449428 
1 1 1    8   24   12 o   2.7742   0.6811   11.938   5.5532   1.3000   9.9156   16.800   6.7030   2.1130   0.9805   3.4353   0.9457 -1.322280 1.362242 
1 1 1    8   25    0 o   0.0000   0.6976   30.900   6.9357   30.900   6.9357   0.0000   0.0000   0.0000   0.6976   0.0000   0.6976 -0.000000 0.000000 
1 1 1    8   25    1 o   1.6849   0.8004  -4.6000   7.3179  -4.6000   7.3179   0.0000   0.0000   1.6849   0.8004  ?   ?       ?      ? 
1 1 1    8   25    2 o   2.7797   1.0272   11.000   7.5559   0.0000   0.0000   11.000   7.5559  ?   ?    2.7797   1.0272      ?      ? 
1 1 1    8   25    4 o   3.5311   0.6967   17.088   5.0579   18.600   7.8205   16.000   6.6315   3.6168   1.0310   3.4455   0.9374 0.1712980 1.393424 
1 1 1    8   25    5 o   2.1867   0.7881   5.5487   4.4063   0.0000   0.0000   5.5487   4.4063  ?   ?    2.1867   0.7881      ?      ? 
1 1 1    8   25    6 o   4.7966   0.5206   22.208   4.3242   38.300   9.4523   17.949   4.8629   5.5848   0.8462   4.0084   0.6066 1.576420 1.041190 
1 1 1    8   25    8 o   7.1583   0.4949   59.779   6.8987   59.900   10.986   59.700   8.8645   7.0392   0.7803   7.2774   0.6090 -0.2382488 0.9898628 
1 1 1    8   25    9 o   4.7893   0.6947   34.854   6.4829   21.100   10.292   43.900   8.3468   3.4837   1.2090   6.0948   0.6847 -2.611111 1.389401 
1 1 1    8   25   10 o   3.1855   0.7540   17.024   5.9750   12.800   10.247   19.200   7.3547   2.7503   1.1392   3.6207   0.9881 -0.8704245 1.507984 
1 1 1    8   26    0 o   8.8718   0.5508   83.400   9.6874   83.400   9.6874   0.0000   0.0000   8.8718   0.5508   8.8718   0.5508 -0.000000 0.000000 
1 1 1    8   26    1 o   7.8853   0.5236   67.700   8.2571   0.0000   0.0000   67.700   8.2571  ?   ?    7.8853   0.5236      ?      ? 
1 1 1    8   26    2 o   3.4449   0.9749   16.200   7.0191   0.0000   0.0000   16.200   7.0191  ?   ?    3.4449   0.9749      ?      ? 
1 1 1    8   26    3 o   6.4221   0.4849   47.016   6.1113   51.700   9.7648   44.000   7.8355   6.6110   0.7385   6.2331   0.6285 0.3778262 0.9697859 
1 1 1    8   26    4 o   1.9914   0.7834   4.0445   4.5752   0.0000   0.0000   4.0445   4.5752  ?   ?    1.9914   0.7834      ?      ? 
1 1 1    8   26    5 o   5.5386   0.5651   35.702   5.9230   51.000   9.8006   26.900   7.4343   6.4851   0.7556   4.5921   0.8404 1.892992 1.130167 
1 1 1    8   26    6 o   7.4960   0.4286   64.264   5.2683   64.000   11.029   64.343   5.9967   7.1984   0.7661   7.7937   0.3847 -0.5952239 0.8572410 
1 1 1    8   26    7 o   2.9397   0.7701   13.596   6.3229   20.500   9.3165   7.7000   8.6091   3.4718   1.1509   2.4076   1.0235 1.064164 1.540120 
1 1 1    8   27    0 o   3.3466   1.2002   10.300   7.2707   10.300   7.2707   0.0000   0.0000   3.3466   1.2002   3.3466   1.2002 -0.000000 0.000000 
1 1 1    8   27    1 o   2.0122   0.8727   3.4000   6.5008   0.0000   0.0000   3.4000   6.5008  ?   ?    2.0122   0.8727      ?      ? 
1 1 1    8   27    2 o   2.5396   0.7065   9.5687   5.4061   6.8000   8.5680   11.400   6.9684   2.3358   1.0075   2.7434   0.9907 -0.4076307 1.412985 
1 1 1    8   27    3 o   2.5674   0.7154   9.3363   5.2366   12.900   8.6839   7.3000   6.5644   2.7962   1.0852   2.3386   0.9325 0.4576430 1.430804 
1 1 1    9    0    1 o   1.9156   0.2790   15.466   2.0070   16.400   3.4768   14.999   2.4579   0.0000   0.4527   3.8312   0.3262 -0.000000 0.000000 
1 1 1    9    0    2 o   4.5359   0.4547   21.200   4.0301   21.200   4.0301   0.0000   0.0000   4.5359   0.4547   4.5359   0.4547 -0.000000 0.000000 
1 1 1    9    0    3 o   13.725   0.3892  189.496   10.637  198.500   15.089  180.600   14.998   14.052   0.5387   13.397   0.5620 -0.000000 0.000000 
1 1 1    9    0    4 o   14.110   0.3961  200.197   11.137  202.500   15.937  198.000   15.569   14.189   0.5636   14.031   0.5568 -0.000000 0.000000 
1 1 1    9    0    5 o   7.0395   0.3366   50.252   4.6858   52.600   6.6972   48.000   6.5583   7.2041   0.4694   6.8749   0.4824 -0.000000 0.000000 
1 1 1    9    0    6 o   2.0554   0.3847   16.233   2.7519   18.600   3.8277   13.700   3.9591   0.0000   0.4663   4.1108   0.6120 -0.000000 0.000000 
1 1 1    9    0    7 o   6.8956   0.3291   48.274   4.4880   50.700   6.3811   45.900   6.3133   7.0715   0.4555   6.7197   0.4752 -0.000000 0.000000 
1 1 1    9    0    8 o   8.4800   0.3045   72.639   5.1334   73.800   7.2943   71.500   7.2256   8.5479   0.4291   8.4121   0.4321 -0.000000 0.000000 
1 1 1    9    0    9 o   13.349   0.3159  180.370   8.4112  185.800   11.985  175.100   11.807   13.549   0.4434   13.150   0.4502 -0.000000 0.000000 
1 1 1    9    0   10 o   2.0557   0.3649   4.7297   1.5612  -2.1000   3.4130   6.5369   1.7556   1.2683   0.6245   2.8431   0.3778 -0.000000 0.000000 
1 1 1    9    0   11 o   7.4355   0.2880   55.913   3.9108   49.400   6.8671   59.039   4.7577   7.1362   0.4863   7.7347   0.3087 -0.000000 0.000000 
1 1 1    9    0   12 o   4.0288   0.4408   15.436   2.4302   13.400   4.7056   16.176   2.8379   4.0959   0.8023   3.9617   0.3653 -0.000000 0.000000 
1 1 1    9    0   13 o   4.6915   0.4036   20.199   3.2361   26.800   4.8752   15.000   4.3268   5.0935   0.4889   4.2894   0.6423 -0.000000 0.000000 
1 1 1    9    0   14 o   3.5996   0.3774   12.373   2.0673   16.593   2.8911   7.9564   2.9573   4.0169   0.3669   3.1822   0.6596 -0.000000 0.000000 
1 1 1    9    0   15 o   2.9048   0.8983   6.4000   3.8455   0.0000   0.0000   6.4000   3.8455   2.9048   0.8983   2.9048   0.8983 -0.000000 0.000000 
1 1 1    9    0   16 o   0.0000   0.4900   14.580   3.4303   14.580   3.4303   0.0000   0.0000   0.0000   0.4900   0.0000   0.4900 -0.000000 0.000000 
1 1 1    9    0   17 o   2.1379   0.5946   1.8518   2.4637   5.3000   4.9888   0.7396   2.8333   2.7398   0.9905   1.5360   0.6580 -0.000000 0.000000 
1 1 1    9    0   18 o   1.8690   0.5357   1.7766   2.4118   1.5000   3.3951   2.0584   3.4267   1.8064   0.7451   1.9316   0.7699 -0.000000 0.000000 
1 1 1    9    0   19 o   2.6310   0.6737   4.5911   3.0508   4.0298   3.6467   5.9000   5.5690   2.3870   0.8519   2.8749   1.0440 -0.000000 0.000000 
1 1 1    9    0   20 o   2.5835   0.6161   4.9018   2.6435   3.8270   3.6865   6.0393   3.7926   2.3392   0.8494   2.8278   0.8926 -0.000000 0.000000 
1 1 1    9    0   21 o   2.2363   0.5916   3.3619   2.6506   2.4110   3.9197   4.1631   3.5980   2.0599   0.8224   2.4126   0.8508 -0.000000 0.000000 
1 1 1    9    0   22 o   2.9049   0.6738   6.3645   3.6934   10.697   5.1035   1.6000   5.3520   3.7028   0.9999   2.1071   0.9035 -0.000000 0.000000 
1 1 1    9    0   23 o   3.0590   0.7879   7.1971   4.9336   2.2000   7.6852   10.700   6.4345   2.4349   1.0637   3.6831   1.1627 -0.000000 0.000000 
1 1 1    9    0   24 o   2.5427   1.0485   4.4000   6.7180   4.4000   6.7180   0.0000   0.0000   2.5427   1.0485   2.5427   1.0485 -0.000000 0.000000 
1 1 1    9    0   25 o   1.9246   0.6021   1.3435   3.5364   1.0720   4.6940   1.7000   5.3780   1.8365   0.8169   2.0126   0.8847 -0.000000 0.000000 
1 1 1    9    1    0 o   9.7336   0.2992   94.254   5.4626   98.500   9.5665   92.200   6.6540   9.8857   0.4865   9.5815   0.3483 -0.000000 0.000000 
1 1 1    9    1    1 o   17.240   0.2850  297.699   9.6408  298.538   12.492  296.462   15.160   17.272   0.3616   17.209   0.4405 0.6322479E-01 0.5699043 
1 1 1    9    1    2 o   21.744   0.3342  471.849   14.117  466.940   17.901  479.925   22.959   21.598   0.4144   21.890   0.5244 -0.2916565 0.6684073 
1 1 1    9    1    3 o   14.888   0.2886  221.784   8.5873  219.600   11.872  224.181   12.436   14.812   0.4008   14.965   0.4155 -0.1531410 0.5772972 
1 1 1    9    1    4 o   13.512   0.3901  182.925   10.539  184.000   15.089  181.900   14.728   13.550   0.5568   13.473   0.5465 0.7703209E-01 0.7801970 
1 1 1    9    1    5 o   15.488   0.3653  241.251   10.709  243.091   13.195  237.700   18.329   15.580   0.4235   15.396   0.5953 0.1843376 0.7305076 
1 1 1    9    1    6 o   2.3914   0.2931   5.8667   1.3574   5.4500   2.0158   6.2124   1.8362   2.2920   0.4558   2.4908   0.3686 -0.1987925 0.5861893 
1 1 1    9    1    7 o   6.3191   0.2295   39.961   2.8984   41.000   4.1843   39.004   4.0186   6.3979   0.3270   6.2404   0.3220 0.1575580 0.4589187 
1 1 1    9    1    8 o   11.467   0.2175  131.847   4.9881  133.450   7.0843  130.270   7.0247   11.536   0.3070   11.398   0.3082 0.1383677 0.4350211 
1 1 1    9    1    9 o   3.4832   0.5389   12.500   3.7544   12.500   3.7544   0.0000   0.0000   3.4832   0.5389  ?   ?       ?      ? 
1 1 1    9    1   10 o   9.8534   0.1949   95.219   3.7446   94.204   4.7764   96.839   6.0322   9.7683   0.2445   9.9386   0.3035 -0.1703520 0.3897040 
1 1 1    9    1   11 o   4.6015   0.2158   19.974   1.9779   22.083   2.9555   18.263   2.6618   4.8209   0.3065   4.3820   0.3037 0.4389343 0.4315111 
1 1 1    9    1   12 o   3.8812   0.2260   15.240   1.7379   17.862   2.4828   12.720   2.4336   4.2121   0.2947   3.5503   0.3427 0.6618044 0.4520278 
1 1 1    9    1   13 o   4.7378   0.2359   22.648   2.2128   21.972   3.3498   23.172   2.9474   4.6728   0.3584   4.8027   0.3068 -0.1299305 0.4718406 
1 1 1    9    1   14 o   3.8978   0.2211   15.071   1.7020   14.073   2.2088   16.528   2.6703   3.7423   0.2951   4.0533   0.3294 -0.3109381 0.4422624 
1 1 1    9    1   15 o   2.2106   0.3660   5.6893   1.8690   8.9709   2.3969   0.5983   2.9854   2.9636   0.4044   1.4576   0.6102 1.505987 0.7320534 
1 1 1    9    1   16 o   2.8050   0.3638   8.2437   1.9684   11.324   3.0081   5.9370   2.6031   3.2936   0.4567   2.3163   0.5666 0.9773257 0.7276959 
1 1 1    9    1   17 o   2.0673   0.4440   4.5843   1.9928   3.4397   3.3630   5.2038   2.4740   1.9300   0.6892   2.2046   0.5600 -0.2745848 0.8880725 
1 1 1    9    1   18 o   2.1605   0.3663   4.7833   1.7102   2.1556   2.3754   7.6112   2.4643   1.5864   0.5776   2.7347   0.4506 -1.148295 0.7325307 
1 1 1    9    1   19 o   1.5229   0.4777  -1.0485   2.8212  -0.3000   4.5404  -1.5192   3.6007   1.6685   0.7265   1.3772   0.6204 0.2912799 0.9553529 
1 1 1    9    1   20 f   2.3860   0.4641   6.6753   2.4332   8.6788   2.9883   2.7337   4.1914   2.8489   0.5443   1.9231   0.7518 0.9257571 0.9281738 
1 1 1    9    1   21 o   2.0458   0.4846   4.0462   2.3639   2.7774   3.1672   5.6419   3.5519   1.7953   0.6647   2.2962   0.7054 -0.5009067 0.9692630 
1 1 1    9    1   22 o   2.9668   0.3963   9.1702   2.2936   7.6462   3.0828   11.060   3.4326   2.6611   0.5942   3.2724   0.5245 -0.6112995 0.7925905 
1 1 1    9    1   23 o   2.3569   0.6148   4.3236   3.6456   9.3000   6.6352   2.1717   4.3633   2.8526   0.9714   1.8612   0.7539 0.9914436 1.229641 
1 1 1    9    1   24 o   2.1851   0.5593   5.0381   3.3686   8.0420   4.6556   1.7371   4.8803   2.5582   0.8109   1.8120   0.7705 0.7462326 1.118575 
1 1 1    9    1   25 o   1.8277   0.5751   0.0341   3.6936  -1.2917   4.2803   3.9000   7.3093   1.4627   0.6659   2.1927   0.9378 -0.7299494 1.150184 
1 1 1    9    1   26 o   2.9171   0.4419   11.227   2.7315   16.424   3.5696   3.8838   4.2428   3.9008   0.4575   1.9333   0.7562 1.967517 0.8838873 
1 1 1    9    2    0 o   30.016   0.6572  905.900   39.359  923.600   55.663  888.200   55.663   30.312   0.9201   29.721   0.9385 -0.000000 0.000000 
1 1 1    9    2    1 o   12.109   0.2345  146.682   5.5632  146.490   7.1786  146.971   8.8025   12.100   0.2966   12.118   0.3632 -0.1827431E-01 0.4689261 
1 1 1    9    2    2 o   18.487   0.3703  346.154   12.070  350.554   14.118  334.200   23.271   18.715   0.3772   18.259   0.6372 0.4562969 0.7405126 
1 1 1    9    2    3 o   6.4053   0.2281   41.045   2.9219   41.555   4.1814   40.557   4.0847   6.4442   0.3244   6.3664   0.3208 0.7779455E-01 0.4562597 
1 1 1    9    2    4 o   11.071   0.2528  122.593   5.5957  125.621   8.0501  119.762   7.7836   11.203   0.3593   10.939   0.3558 0.2643080 0.5056363 
1 1 1    9    2    5 o   18.273   0.4058  332.867   13.684  329.792   16.405  339.900   24.809   18.145   0.4521   18.402   0.6741 -0.2568741 0.8116552 
1 1 1    9    2    6 f   6.0491   0.2258   36.636   2.7311   35.958   3.8605   37.314   3.8643   5.9930   0.3221   6.1051   0.3165 -0.1120458 0.4515480 
1 1 1    9    2    7 o   15.122   0.2941  229.251   8.8898  231.862   12.776  226.801   12.377   15.205   0.4201   15.039   0.4115 0.1659575 0.5881050 
1 1 1    9    2    8 o   13.634   0.2204  186.280   6.0074  192.587   8.6810  180.484   8.3220   13.855   0.3133   13.413   0.3102 0.4419737 0.4408978 
1 1 1    9    2    9 f   6.6522   0.2191   44.767   2.9098   41.415   4.0160   48.471   4.2218   6.3893   0.3143   6.9151   0.3053 -0.5257273 0.4381256 
1 1 1    9    2   10 o   9.4528   0.1938   89.171   3.5863   93.611   4.6850   82.888   5.5735   9.7257   0.2409   9.1800   0.3036 0.5457010 0.3875118 
1 1 1    9    2   11 o   3.9734   0.2700   22.087   2.0984   22.786   3.2940   21.609   2.7223   3.8956   0.4228   4.0511   0.3360 -0.1554999 0.5400314 
1 1 1    9    2   12 o   4.1196   0.2450   17.276   1.9956   15.793   2.9777   18.485   2.6887   3.9545   0.3765   4.2847   0.3138 -0.3302016 0.4900934 
1 1 1    9    2   13 o   3.1940   0.7751   10.900   4.9010   0.0000   0.0000   10.900   4.9010  ?   ?    3.1940   0.7751      ?      ? 
1 1 1    9    2   14 o   1.5128   0.4006   1.5029   1.8394   3.1982   2.1338  -3.4000   3.6288   1.7729   0.5471   1.2527   0.5852 0.5201801 0.8011245 
1 1 1    9    2   15 o   1.9503   0.3976   4.0711   1.6381   4.3352   2.3169   3.8071   2.3164   2.0070   0.5574   1.8936   0.5671 0.1134124 0.7951661 
1 1 1    9    2   16 o   2.2680   0.3396   5.6048   1.5142   6.6049   2.0550   4.4169   2.2397   2.5281   0.4064   2.0078   0.5442 0.5203636 0.6791773 
1 1 1    9    2   17 o   1.3618   0.4091   0.1728   1.9131   0.0363   2.4838   0.3719   2.9996   1.2813   0.5473   1.4423   0.6081 -0.1609992 0.8181750 
1 1 1    9    2   18 o   2.1676   0.3677   5.2248   1.8778   0.3877   2.9423   8.5492   2.4392   1.4340   0.6034   2.9012   0.4204 -1.467199 0.7353652 
1 1 1    9    2   19 o   2.1828   0.4325   5.5358   2.1261   7.3724   2.5821   1.6683   3.7468   2.6333   0.5087   1.7323   0.6997 0.9010143 0.8650533 
1 1 1    9    2   20 f   1.7188   0.4822   1.5242   2.4413   0.3691   3.0970   3.4200   3.9677   1.4539   0.6158   1.9837   0.7421 -0.5297446 0.9643217 
1 1 1    9    2   21 o   3.1429   0.4279   11.004   2.5826   14.851   3.5553   6.7057   3.7579   3.8043   0.4673   2.4815   0.7169 1.322789 0.8557615 
1 1 1    9    2   22 o   2.0666   0.5419   3.4822   2.9258   2.3679   3.7102   5.3147   4.7579   1.8145   0.7079   2.3187   0.8207 -0.5042518 1.083821 
1 1 1    9    2   23 o   2.1941   0.4779   3.1152   2.7212  -1.2926   3.4413   10.471   4.4456   1.3475   0.6068   3.0406   0.7384 -1.693044 0.9557575 
1 1 1    9    2   24 o   1.6610   0.4515   2.0391   2.2982   4.2801   3.1245  -0.6027   3.3923   1.9587   0.6666   1.3633   0.6091 0.5953594 0.9029582 
1 1 1    9    2   25 o   1.8349   0.5433   2.2187   2.7499   1.9702   3.0495   3.3000   6.3621   1.5913   0.6352   2.0785   0.8815 -0.4871808 1.086581 
1 1 1    9    2   26 o   2.5307   0.5249   7.4849   2.8119   5.3491   3.5432   11.118   4.6215   2.1076   0.7099   2.9537   0.7733 -0.8460252 1.049715 
1 1 1    9    3    0 o   2.0131   0.3329   14.671   2.3618   15.900   3.3118   13.400   3.3692   0.0000   0.4369   4.0262   0.5024 -0.000000 0.000000 
1 1 1    9    3    1 o   33.085   0.5024  1098.02   33.241  1101.25   47.255  1094.85   46.768   33.133   0.7131   33.037   0.7078 0.9564590E-01 1.004747 
1 1 1    9    3    2 f   32.075   0.4889  1031.73   31.351  1041.14   44.954  1022.81   43.745   32.217   0.6977   31.934   0.6849 0.2829647 0.9777074 
1 1 1    9    3    3 o   23.249   0.5353  541.619   24.891  541.619   24.891   0.0000   0.0000   23.249   0.5353  ?   ?       ?      ? 
1 1 1    9    3    4 o   25.112   0.3683  633.810   18.194  642.637   23.770  621.323   28.272   25.329   0.4692   24.896   0.5678 0.4333439 0.7366090 
1 1 1    9    3    5 o   23.785   0.5558  568.392   26.375  560.000   35.927  578.200   38.842   23.599   0.7612   23.971   0.8102 -0.3716545 1.111688 
1 1 1    9    3    6 o   4.9998   0.2320   24.927   2.3108   28.200   3.3800   22.054   3.1663   5.3069   0.3185   4.6928   0.3374 0.6141720 0.4639220 
1 1 1    9    3    7 o   13.536   0.2755  183.748   7.4575  186.691   10.630  180.895   10.465   13.643   0.3896   13.429   0.3896 0.2134447 0.5509836 
1 1 1    9    3    8 o   7.6714   0.2112   59.030   3.2381   61.609   4.6514   56.604   4.5107   7.8340   0.2969   7.5088   0.3004 0.3252597 0.4223160 
1 1 1    9    3    9 o   8.9347   0.2021   83.666   3.4913   82.112   4.3973   86.316   5.7426   8.8810   0.2476   8.9884   0.3194 -0.1073532 0.4041503 
1 1 1    9    3   10 o   2.2202   0.4092   4.9674   1.7709   5.4212   2.1464   4.0000   3.1339   2.3263   0.4773   2.1141   0.6648 0.2121630 0.8183956 
1 1 1    9    3   11 o   5.0736   0.1953   26.172   1.9792   24.811   2.7265   27.688   2.8776   4.9344   0.2763   5.2127   0.2760 -0.2783775 0.3905277 
1 1 1    9    3   12 o   2.1405   0.3768   5.2505   1.6108   6.2723   1.9104   2.7376   2.9960   2.4933   0.3831   1.7876   0.6490 0.7056791 0.7536333 
1 1 1    9    3   13 o   2.6481   0.4016   7.3634   2.0675   6.0750   2.8598   8.7741   2.9924   2.3981   0.5982   2.8980   0.5360 -0.4999199 0.8032475 
1 1 1    9    3   14 o   2.5337   0.4251   6.1344   2.0039   9.1000   3.6696   4.8744   2.3920   2.9217   0.6452   2.1458   0.5537 0.7758942 0.8502212 
1 1 1    9    3   15 o   2.8874   0.2735   8.5508   1.5779   8.8101   2.2138   8.2830   2.2497   2.9336   0.3773   2.8411   0.3959 0.9243941E-01 0.5469176 
1 1 1    9    3   16 o   2.7209   0.3268   7.7126   1.7338   6.8495   2.3239   8.7961   2.6039   2.5284   0.4771   2.9135   0.4469 -0.3850877 0.6536642 
1 1 1    9    3   17 o   2.2671   0.4276   5.5369   1.9818   6.1108   2.6863   4.8514   2.9357   2.3899   0.5700   2.1443   0.6376 0.2455912 0.8552631 
1 1 1    9    3   18 o   2.0550   0.4168   4.2415   1.9690   1.6582   2.7702   6.8788   2.7990   1.5715   0.6121   2.5385   0.5658 -0.9670357 0.8335067 
1 1 1    9    3   19 o   2.4490   0.5925   5.6089   3.1119   7.9000   6.3103   4.8726   3.5771   2.7307   0.9467   2.1674   0.7129 0.5633364 1.185055 
1 1 1    9    3   20 o   1.9330   0.5514   2.1887   3.1405   3.0000   5.3896   1.7716   3.8644   2.1057   0.8431   1.7602   0.7107 0.3454330 1.102728 
1 1 1    9    3   21 o   1.7592   0.5309  -0.0662   3.4388  -3.1000   5.1072   2.4500   4.6511   1.5598   0.7165   1.9586   0.7836 -0.3987877 1.061806 
1 1 1    9    3   22 o   2.5263   0.5976   6.9729   3.8054   0.7000   7.1622   9.4403   4.4918   2.1357   0.9211   2.9170   0.7617 -0.7812414 1.195283 
1 1 1    9    3   23 o   2.9168   0.4181   8.9776   2.3033   7.7573   2.9060   11.040   3.7778   2.6649   0.5629   3.1687   0.6183 -0.5038095 0.8361416 
1 1 1    9    3   24 o   2.7751   0.4454   9.1771   2.5905   13.264   3.6002   4.7895   3.7303   3.4939   0.5152   2.0563   0.7268 1.437652 0.8908858 
1 1 1    9    3   25 o   2.4743   0.7013   7.3235   3.6292   0.0000   0.0000   7.3235   3.6292  ?   ?    2.4743   0.7013      ?      ? 
1 1 1    9    3   26 o   1.7677   0.4803   1.5728   2.5199  -1.2239   3.1333   6.6941   4.2401   1.2361   0.5654   2.2993   0.7766 -1.063224 0.9605981 
1 1 1    9    4    0 o   26.607   0.8371  711.700   44.448  711.700   44.448   0.0000   0.0000   26.607   0.8371   26.607   0.8371 -0.000000 0.000000 
1 1 1    9    4    1 o   11.212   0.2989  127.535   6.4037  120.000   10.615  131.846   8.0293   10.946   0.4849   11.478   0.3498 -0.5319214 0.5978845 
1 1 1    9    4    2 o   35.715   0.5325  1279.40   37.985  1256.99   52.186  1304.65   55.395   35.386   0.7374   36.044   0.7684 -0.6586494 1.065005 
1 1 1    9    4    3 o   13.883   0.3135  192.413   7.6005  191.766   8.8067  194.300   15.046   13.843   0.3181   13.924   0.5403 -0.8097076E-01 0.6270064 
1 1 1    9    4    4 o   20.610   0.3902  432.415   14.492  441.290   17.212  410.800   26.862   20.991   0.4100   20.229   0.6639 0.7624416 0.7803262 
1 1 1    9    4    5 o   14.076   0.3436  196.961   8.9620  194.190   10.770  203.200   16.161   13.923   0.3868   14.228   0.5679 -0.3050985 0.6871032 
1 1 1    9    4    6 o   10.702   0.2285  115.756   4.8036  120.739   6.3062  108.869   7.4141   10.981   0.2871   10.424   0.3556 0.5573797 0.4570952 
1 1 1    9    4    7 o   9.9232   0.2149   98.583   4.2626  103.271   6.1709   94.306   5.8949   10.148   0.3040   9.6980   0.3039 0.4504719 0.4298896 
1 1 1    9    4    8 o   9.1301   0.2180   83.702   3.9727   91.603   5.7959   76.700   5.4558   9.5361   0.3039   8.7241   0.3127 0.8119850 0.4360344 
1 1 1    9    4    9 o   5.5966   0.2029   29.649   2.1928   28.138   2.7293   32.400   3.6831   5.3776   0.2538   5.8156   0.3167 -0.4380493 0.4057916 
1 1 1    9    4   10 o   11.736   0.2164  135.215   4.9639  135.591   6.3778  134.636   7.9060   11.733   0.2718   11.740   0.3367 -0.6649017E-02 0.4327277 
1 1 1    9    4   11 o   9.7360   0.1913   95.677   3.7235   97.605   5.2251   93.688   5.3076   9.8373   0.2656   9.6347   0.2754 0.2025385 0.3826220 
1 1 1    9    4   12 o   2.0228   0.3329   4.0954   1.3170   3.0315   1.6938   5.7220   2.0944   1.7067   0.4775   2.3388   0.4641 -0.6320540 0.6658875 
1 1 1    9    4   13 o   2.5697   0.3158   7.0408   1.5241   5.6443   2.3711   8.0239   1.9894   2.3154   0.5242   2.8241   0.3522 -0.5087631 0.6315712 
1 1 1    9    4   14 o   2.1645   0.3318   4.6604   1.4612   7.6426   2.2411   2.4551   1.9271   2.7456   0.4081   1.5834   0.5233 1.162200 0.6636594 
1 1 1    9    4   15 o   4.4398   0.2267   20.034   2.0089   18.975   2.7402   21.265   2.9538   4.3142   0.3176   4.5654   0.3235 -0.2512889 0.4533345 
1 1 1    9    4   16 o   2.2677   0.4198   5.7994   1.7700   6.1580   2.0296   4.6607   3.6168   2.4131   0.4366   2.1224   0.7172 0.2906954 0.8396841 
1 1 1    9    4   17 o   1.7169   0.4147   2.5871   1.8710   0.2999   2.8207   4.3840   2.5002   1.3962   0.5893   2.0376   0.5836 -0.6414243 0.8293974 
1 1 1    9    4   18 o   1.9065   0.4793   3.3407   2.2610   3.2525   2.9077   3.4756   3.5957   1.8491   0.6425   1.9640   0.7113 -0.1148592 0.9585303 
1 1 1    9    4   19 o   2.0958   0.7979   3.7000   4.6331   0.0000   0.0000   3.7000   4.6331  ?   ?    2.0958   0.7979      ?      ? 
1 1 1    9    4   20 o   1.4388   0.4377  -0.0054   2.2799  -1.2685   3.6199   0.8250   2.9351   1.4007   0.6272   1.4770   0.6106 -0.7634330E-01 0.8753071 
1 1 1    9    4   21 o   2.5211   0.4185   6.8042   2.0919   5.2257   2.8637   8.6102   3.0632   2.2045   0.6223   2.8376   0.5596 -0.6330829 0.8369166 
1 1 1    9    4   22 o   2.2085   0.5392   4.8779   2.8505   4.6947   3.6743   5.1549   4.5176   2.1435   0.7229   2.2734   0.8002 -0.1299210 1.078417 
1 1 1    9    4   23 f   1.8702   0.5028   2.2344   2.6288   0.2691   3.3060   5.6136   4.3350   1.4642   0.6286   2.2762   0.7849 -0.8119919 1.005590 
1 1 1    9    4   24 o   1.9893   0.9002   0.6000   7.6822   0.0000   0.0000   0.6000   7.6822  ?   ?    1.9893   0.9002      ?      ? 
1 1 1    9    4   25 o   1.8648   0.5379   2.5810   3.3637   4.8062   3.9991  -2.8000   6.2189   2.0740   0.7503   1.6556   0.7710 0.4184238 1.075804 
1 1 1    9    4   26 o   2.4017   0.6351   7.9592   4.0831   9.1010   4.4761   2.3000   9.9653   2.6405   0.7878   2.1629   0.9963 0.4775724 1.270129 
1 1 1    9    5    0 o   18.901   0.6548  359.100   24.684  359.100   24.684   0.0000   0.0000   18.901   0.6548   18.901   0.6548 -0.000000 0.000000 
1 1 1    9    5    1 o   15.521   0.2879  241.212   8.9382  242.642   12.658  239.789   12.623   15.567   0.4066   15.475   0.4079 0.9185219E-01 0.5758837 
1 1 1    9    5    2 o   29.369   0.5386  876.125   30.923  916.097   40.258  818.600   48.295   30.211   0.6663   28.526   0.8465 1.685034 1.077257 
1 1 1    9    5    3 o   24.685   0.3937  607.557   19.315  642.203   29.292  580.908   25.690   25.301   0.5789   24.069   0.5337 1.231955 0.7873371 
1 1 1    9    5    4 o   17.159   0.2796  295.991   9.5041  302.946   12.678  287.070   14.360   17.392   0.3645   16.926   0.4242 0.4664707 0.5592858 
1 1 1    9    5    5 o   6.6716   0.2537   44.554   3.3850   44.554   3.3850   0.0000   0.0000   6.6716   0.2537  ?   ?       ?      ? 
1 1 1    9    5    6 o   1.9629   0.3431   3.9612   1.3973   5.8368   2.0257   2.2585   1.9300   2.3728   0.4432   1.5529   0.5239 0.8198285 0.6862238 
1 1 1    9    5    7 o   5.4873   0.2012   30.441   2.1127   30.985   2.6425   29.479   3.5175   5.5588   0.2377   5.4157   0.3248 0.1430898 0.4024374 
1 1 1    9    5    8 o   3.1460   0.2840   10.688   1.7584   12.022   2.4027   9.1500   2.5802   3.3814   0.3553   2.9106   0.4433 0.4708478 0.5680653 
1 1 1    9    5    9 o   11.094   0.1957  122.623   4.2507  127.506   5.5362  115.612   6.6344   11.349   0.2439   10.838   0.3061 0.5106487 0.3913605 
1 1 1    9    5   10 o   1.7010   0.4820   10.869   2.4805   9.9000   3.3164   12.100   3.7369   1.6664   0.6633   1.7356   0.6995 -0.6913316E-01 0.9640477 
1 1 1    9    5   11 o   7.7752   0.1851   60.799   2.8768   63.437   4.0607   58.141   4.0760   7.9456   0.2555   7.6049   0.2680 0.3407211 0.3702892 
1 1 1    9    5   12 o   4.3700   0.1848   19.035   1.6100   21.209   2.3858   17.217   2.1816   4.5978   0.2595   4.1423   0.2633 0.4554877 0.3696810 
1 1 1    9    5   13 o   3.1914   0.2494   10.317   1.5744   10.753   2.1043   9.7617   2.3727   3.2703   0.3217   3.1124   0.3812 0.1578681 0.4987997 
1 1 1    9    5   14 o   2.2633   0.3645   5.4003   1.5883   5.1067   2.0471   5.8446   2.5177   2.1918   0.4803   2.3348   0.5485 -0.1430855 0.7290409 
1 1 1    9    5   15 o   1.9504   0.5256   3.3885   2.3632   3.0000   5.7779   3.4665   2.5897   2.0826   0.8584   1.8181   0.6069 0.2645266 1.051274 
1 1 1    9    5   16 o   2.0303   0.4397   4.0170   2.0795   6.5288   3.0627   1.8688   2.8324   2.4538   0.6230   1.6067   0.6208 0.8471116 0.8794819 
1 1 1    9    5   17 o   1.4704   0.3953   1.6230   1.5970   2.0336   2.0145   0.9283   2.6200   1.5054   0.5339   1.4354   0.5832 0.7000566E-01 0.7906834 
1 1 1    9    5   18 o   3.1243   0.3402   9.5981   2.0083   6.8468   2.5537   14.058   3.2512   2.5369   0.5208   3.7117   0.4380 -1.174811 0.6804399 
1 1 1    9    5   19 o   2.4930   0.4305   5.8837   1.9812   4.5430   2.3286   9.3984   3.7703   2.0552   0.5540   2.9308   0.6592 -0.8756402 0.8610525 
1 1 1    9    5   20 o   4.3038   0.2887   19.067   2.4460   17.883   3.7366   19.956   3.2356   4.1771   0.4473   4.4305   0.3651 -0.2534690 0.5773969 
1 1 1    9    5   21 o   2.4001   0.5247   6.1744   2.7646   6.2357   3.7073   6.0976   4.1495   2.4038   0.7169   2.3965   0.7662 0.7292747E-02 1.049321 
1 1 1    9    5   22 o   2.5164   0.5088   6.2052   2.6175   4.3814   3.1958   9.9220   4.5621   2.0543   0.6737   2.9785   0.7626 -0.9241128 1.017541 
1 1 1    9    5   23 o   1.6301   0.6727   1.4110   3.5548   1.4110   3.5548   0.0000   0.0000   1.6301   0.6727  ?   ?       ?      ? 
1 1 1    9    5   24 o   2.7737   0.5186   9.0825   3.1990   4.2393   4.3040   15.061   4.7818   1.9964   0.7669   3.5510   0.6982 -1.554615 1.037134 
1 1 1    9    5   25 o   2.9519   0.5370   9.8597   3.0500   13.845   5.3742   7.9664   3.7043   3.3267   0.8143   2.5772   0.7004 0.7494771 1.074074 
1 1 1    9    5   26 o   2.6038   0.6267   8.7586   3.7294   7.0188   4.5542   12.300   6.4977   2.3220   0.8043   2.8857   0.9613 -0.5636406 1.253402 
1 1 1    9    6    0 o   4.1161   0.4281   17.500   3.4365   0.0000   0.0000   17.500   3.4365   4.1161   0.4281   4.1161   0.4281 -0.000000 0.000000 
1 1 1    9    6    1 o   40.765   0.6005  1673.42   48.943  1688.83   70.326  1658.94   68.157   40.944   0.8588   40.586   0.8397 0.3573723 1.201070 
1 1 1    9    6    2 o   16.510   0.2982  271.262   9.7914  289.918   14.832  256.853   13.035   17.009   0.4360   16.012   0.4071 0.9971085 0.5964954 
1 1 1    9    6    3 o   5.7334   0.2092   32.901   2.3988   32.298   3.3622   33.526   3.4234   5.6799   0.2960   5.7869   0.2958 -0.1069727 0.4184371 
1 1 1    9    6    4 o   16.444   0.2978  270.898   9.7848  277.498   14.177  264.893   13.522   16.634   0.4261   16.253   0.4160 0.3810787 0.5955062 
1 1 1    9    6    5 o   10.829   0.1863  118.028   3.9875  121.462   5.2931  113.522   6.0634   11.014   0.2403   10.645   0.2848 0.3688784 0.3726324 
1 1 1    9    6    6 o   17.805   0.2488  323.821   8.0412  331.478   9.6065  305.900   14.697   18.181   0.2642   17.429   0.4216 0.7527523 0.4975714 
1 1 1    9    6    7 f   6.1025   0.2266   37.833   2.7590   38.365   3.7841   37.229   4.0312   6.1519   0.3076   6.0531   0.3330 0.9879494E-01 0.4532858 
1 1 1    9    6    8 o   4.2401   0.3798   16.750   3.2172   15.800   4.5498   17.700   4.5498   4.1281   0.5511   4.3521   0.5227 -0.2240520 0.7595481 
1 1 1    9    6    9 o   2.3161   0.3857   5.2843   1.7735   4.0157   2.5362   6.4984   2.4810   2.0632   0.5868   2.5689   0.5009 -0.5056291 0.7714694 
1 1 1    9    6   10 o   4.6997   0.2931   19.542   2.1127   18.050   2.2979   27.700   5.3718   4.2278   0.2718   5.1715   0.5194 -0.9436641 0.5861645 
1 1 1    9    6   11 o   1.7619   0.6112   2.8705   2.6302   2.8705   2.6302   0.0000   0.0000   1.7619   0.6112  ?   ?       ?      ? 
1 1 1    9    6   12 o   3.2580   0.2124   10.656   1.3834   10.975   1.9763   10.349   1.9371   3.3059   0.2989   3.2100   0.3017 0.9589386E-01 0.4247177 
1 1 1    9    6   13 o   2.0125   0.4242   3.5597   2.1378   0.0568   2.9787   7.2808   3.0701   1.4083   0.6004   2.6167   0.5995 -1.208336 0.8484824 
1 1 1    9    6   14 o   1.9891   0.4135   4.2303   1.6197   4.3353   1.8710   3.9161   3.2355   2.0086   0.4735   1.9696   0.6782 0.3897476E-01 0.8270890 
1 1 1    9    6   15 o   2.0910   0.3448   4.8192   1.5010   2.6948   2.1957   6.6829   2.0566   1.6379   0.5588   2.5441   0.4042 -0.9061674 0.6896564 
1 1 1    9    6   16 o   1.8431   0.4498   3.1894   2.0314   4.0568   2.9405   2.3977   2.8095   1.9944   0.6458   1.6918   0.6262 0.3025212 0.8995096 
1 1 1    9    6   17 o   1.5374   0.4568   0.4840   2.3882  -0.2837   3.5763   1.1019   3.2085   1.4962   0.6481   1.5786   0.6438 -0.8235562E-01 0.9135528 
1 1 1    9    6   18 o   3.0094   0.4770   9.4891   2.9999   15.422   4.4636   4.6011   4.0514   3.8531   0.5792   2.1656   0.7581 1.687494 0.9540457 
1 1 1    9    6   19 o   1.9613   0.4532   2.9538   2.2930  -0.0516   3.0202   7.0437   3.5231   1.3888   0.5986   2.5338   0.6807 -1.144917 0.9064789 
1 1 1    9    6   20 o   3.2474   0.4032   11.117   2.5545   12.409   3.6697   9.9027   3.5582   3.4638   0.5297   3.0309   0.6081 0.4329107 0.8064837 
1 1 1    9    6   21 f   1.8480   0.5184   1.9745   2.8282   3.5475   4.4678   0.9227   3.6535   2.0656   0.7843   1.6305   0.6782 0.4351398 1.036813 
1 1 1    9    6   22 f   2.0640   0.5347   3.2767   2.8311   1.5967   3.4907   6.5056   4.8393   1.6685   0.6748   2.4594   0.8296 -0.7909323 1.069458 
1 1 1    9    6   23 o   1.6411   0.5410  -1.5320   2.7674  -1.9007   2.9549   1.1000   7.8947   1.1678   0.5395   2.1143   0.9378 -0.9465681 1.081911 
1 1 1    9    6   24 o   2.6233   0.5084   7.7540   2.7106   5.6218   3.3805   11.593   4.5360   2.1753   0.6912   3.0713   0.7459 -0.8960044 1.016887 
1 1 1    9    6   25 o   2.2397   0.5394   6.1450   2.8931   6.9303   3.4665   4.3425   5.2517   2.4029   0.6869   2.0764   0.8320 0.3265715 1.078886 
1 1 1    9    6   26 o   1.6600   0.4635   2.3193   2.5059   4.3053   3.0233  -2.0400   4.4792   1.9123   0.6557   1.4077   0.6551 0.5046588 0.9269024 
1 1 1    9    7    0 o   20.664   0.4911  430.039   20.239  440.500   28.570  419.500   28.675   20.920   0.6845   20.409   0.7044 -0.000000 0.000000 
1 1 1    9    7    1 o   8.1290   0.2206   66.020   3.5810   69.325   5.2310   63.105   4.9125   8.3199   0.3144   7.9381   0.3094 0.3818312 0.4411000 
1 1 1    9    7    2 o   24.408   0.3910  598.374   19.072  609.572   27.590  588.128   26.392   24.625   0.5602   24.192   0.5455 0.4337654 0.7819073 
1 1 1    9    7    3 o   4.2991   0.2516   18.623   2.0709   18.861   2.5885   18.200   3.4519   4.3391   0.2983   4.2592   0.4052 0.7987690E-01 0.5031728 
1 1 1    9    7    4 o   7.3156   0.2465   53.924   3.3685   54.320   4.0976   53.100   5.9160   7.3619   0.2783   7.2694   0.4069 0.9244442E-01 0.4929774 
1 1 1    9    7    5 o   6.7210   0.1958   45.339   2.6321   45.602   3.7129   45.074   3.7319   6.7407   0.2754   6.7013   0.2784 0.3946304E-01 0.3916431 
1 1 1    9    7    6 o   8.3520   0.2011   69.752   3.3351   82.799   5.0024   59.313   4.4747   9.0496   0.2764   7.6544   0.2923 1.395226 0.4022741 
1 1 1    9    7    7 f   2.6502   0.3956   6.7945   1.9628   7.4591   2.4146   5.5000   3.3701   2.8140   0.4290   2.4864   0.6648 0.3276310 0.7912481 
1 1 1    9    7    8 o   14.547   0.2610  209.398   7.3923  220.285   9.5592  193.200   11.660   14.979   0.3191   14.116   0.4130 0.8626461 0.5219020 
1 1 1    9    7    9 o   2.6783   0.4349   7.5468   2.1565   6.4549   2.5923  10.0000   3.8857   2.4077   0.5503   2.9489   0.6736 -0.5412180 0.8698325 
1 1 1    9    7   10 o   6.5361   0.2395   43.313   3.1112   46.878   4.2964   39.383   4.5113   6.8240   0.3148   6.2482   0.3610 0.5757923 0.4789846 
1 1 1    9    7   11 o   3.9639   0.2431   16.177   1.8140   14.645   3.0650   17.003   2.2506   3.8119   0.4020   4.1159   0.2734 -0.3040390 0.4861862 
1 1 1    9    7   12 o   7.2855   0.1975   52.798   2.6605   54.590   4.8198   52.013   3.1906   7.3681   0.3271   7.2028   0.2215 0.1652284 0.3950062 
1 1 1    9    7   13 o   3.1607   0.2538   10.246   1.5796   9.1688   2.3712   11.106   2.1179   3.0052   0.3945   3.3161   0.3193 -0.3108625 0.5075610 
1 1 1    9    7   14 o   3.6025   0.2405   13.311   1.7255   13.560   2.3507   13.021   2.5407   3.6432   0.3226   3.5618   0.3567 0.8147216E-01 0.4809213 
1 1 1    9    7   15 f   2.6053   0.3127   7.0642   1.5899   6.9922   2.1604   7.1493   2.3482   2.6131   0.4134   2.5975   0.4693 0.1566172E-01 0.6253909 
1 1 1    9    7   16 o   2.0426   0.4978   4.2955   2.4324  -1.3000   5.7853   5.4970   2.6808   1.8170   0.8045   2.2681   0.5866 -0.4511442 0.9956399 
1 1 1    9    7   17 o   3.1667   0.3454   9.9420   2.1514   8.5176   2.7568   12.161   3.4409   2.8871   0.4774   3.4464   0.4992 -0.5592260 0.6907576 
1 1 1    9    7   18 o   2.0648   0.4875   4.1305   2.2357   3.6675   2.6996   5.1413   3.9887   1.8943   0.6191   2.2353   0.7532 -0.3409677 0.9749945 
1 1 1    9    7   19 o   3.8395   0.2756   15.341   2.0651   11.919   2.9857   18.479   2.8593   3.4108   0.4377   4.2682   0.3350 -0.8573966 0.5511509 
1 1 1    9    7   20 o   3.5152   0.3911   12.605   2.4660   12.033   2.9376   13.968   4.5379   3.4317   0.4280   3.5987   0.6546 -0.1669979 0.7821202 
1 1 1    9    7   21 o   3.2052   0.4843   11.262   2.8724   11.660   3.4759   10.403   5.1007   3.3608   0.5171   3.0496   0.8190 0.3111823 0.9685724 
1 1 1    9    7   22 o   2.1374   0.6063   3.5733   3.3645   3.8602   3.7242   2.3000   7.8463   1.9972   0.7238   2.2775   0.9728 -0.2802572 1.212563 
1 1 1    9    7   23 o   2.4518   0.5661   6.7432   3.5297   11.479   5.0822   2.3302   4.9059   3.0350   0.8185   1.8686   0.7823 1.166451 1.132203 
1 1 1    9    7   24 o   2.3294   0.4846   4.5447   2.7088   12.423   4.6341   0.4556   3.3385   3.2049   0.7382   1.4539   0.6280 1.750949 0.9691800 
1 1 1    9    7   25 o   2.3772   0.5556   6.9704   3.0791   5.6627   4.1339   8.6000   4.6147   2.1685   0.7653   2.5860   0.8056 -0.4174478 1.111155 
1 1 1    9    8    0 o   13.559   0.2963  184.898   8.0124  178.700   11.376  191.000   11.287   13.331   0.4277   13.786   0.4102 -0.000000 0.000000 
1 1 1    9    8    1 o   14.794   0.2160  219.447   6.3907  218.270   9.0031  220.643   9.0731   14.754   0.3051   14.834   0.3058 -0.7990551E-01 0.4319930 
1 1 1    9    8    2 o   4.9240   0.2006   24.312   1.9754   24.419   2.7767   24.203   2.8107   4.9351   0.2813   4.9129   0.2861 0.2217340E-01 0.4012168 
1 1 1    9    8    3 o   4.3919   0.2079   19.368   1.8233   18.008   2.5625   20.762   2.5948   4.2352   0.3025   4.5485   0.2852 -0.3132863 0.4157913 
1 1 1    9    8    4 o   11.982   0.2475  145.870   5.6982  148.350   7.1650  141.600   9.3994   12.138   0.2951   11.826   0.3974 0.3120804 0.4950035 
1 1 1    9    8    5 o   10.147   0.2031  106.311   4.1212  106.423   5.8299  106.200   5.8267   10.152   0.2871   10.141   0.2873 0.1082611E-01 0.4061709 
1 1 1    9    8    6 o   11.528   0.2000  130.046   4.6047  135.733   6.7194  125.011   6.3226   11.767   0.2855   11.288   0.2801 0.4786396 0.3999400 
1 1 1    9    8    7 o   11.797   0.2576  136.226   5.7854  136.984   7.1591  134.800   9.8223   11.801   0.3033   11.794   0.4164 0.7241249E-02 0.5151767 
1 1 1    9    8    8 o   2.8406   0.5103   9.1713   2.7925   9.1713   2.7925   0.0000   0.0000   2.8406   0.5103  ?   ?       ?      ? 
1 1 1    9    8    9 o   10.552   0.2879  110.782   5.6996  107.149   6.8981  118.600   10.119   10.306   0.3347   10.797   0.4686 -0.4914923 0.5758065 
1 1 1    9    8   10 o   6.9900   0.2433   48.962   3.3934   46.518   4.6044   51.867   5.0206   6.8005   0.3385   7.1795   0.3497 -0.3789582 0.4866818 
1 1 1    9    8   11 o   6.9326   0.2357   48.364   3.2648   50.156   4.5833   46.518   4.6518   7.0640   0.3244   6.8011   0.3420 0.2629833 0.4713799 
1 1 1    9    8   12 o   6.8735   0.1799   47.319   2.4684   44.697   3.3761   50.332   3.6182   6.6697   0.2531   7.0773   0.2556 -0.4076400 0.3597221 
1 1 1    9    8   13 o   1.8742   0.3986   4.2247   1.6791   5.2724   1.8524  -0.6000   3.9753   2.2278   0.4313   1.5206   0.6704 0.7072103 0.7971665 
1 1 1    9    8   14 o   2.8812   0.3747   8.9361   2.0498   8.7790   3.2966   9.0352   2.6172   2.8148   0.6037   2.9476   0.4440 -0.1328216 0.7493586 
1 1 1    9    8   15 o   4.6422   0.2457   21.503   2.1282   22.710   3.8060   20.954   2.5671   4.7257   0.4027   4.5587   0.2816 0.1669831 0.4913538 
1 1 1    9    8   16 o   3.8269   0.3185   14.566   2.2363   15.753   4.1430   14.078   2.6565   3.9221   0.5282   3.7317   0.3559 0.1904583 0.6369026 
1 1 1    9    8   17 o   2.4734   0.5966   5.7937   3.1542   5.2538   3.6190   7.5000   6.4339   2.2398   0.7155   2.7070   0.9548 -0.4671803 1.193118 
1 1 1    9    8   18 o   3.7569   0.3891   14.663   2.9113   14.543   3.9347   14.808   4.3278   3.7463   0.5251   3.7675   0.5744 -0.2113605E-01 0.7782466 
1 1 1    9    8   19 o   2.7167   0.4252   7.7660   2.4128   12.641   3.5490   3.5763   3.2901   3.4998   0.5070   1.9335   0.6827 1.566256 0.8503592 
1 1 1    9    8   20 o   3.4208   0.3034   11.892   2.0561   9.7769   2.8078   14.338   3.0191   3.0900   0.4543   3.7515   0.4024 -0.6614990 0.6069000 
1 1 1    9    8   21 o   2.0920   0.5016   3.9931   2.5856   6.6540   3.9452   1.9898   3.4232   2.4680   0.7404   1.7160   0.6768 0.7519867 1.003104 
1 1 1    9    8   22 o   3.1133   0.6974   8.6970   4.4112   5.1780   5.0211   20.600   9.2347   2.2547   0.8366   3.9719   1.1162 -1.717176 1.394888 
1 1 1    9    8   23 o   1.9669   0.5124   4.2322   2.6845   5.0071   3.5540   3.2025   4.0966   2.0755   0.7109   1.8582   0.7380 0.2173591 1.024735 
1 1 1    9    8   24 o   2.7959   0.6639   9.1971   3.6574   0.0000   0.0000   9.1971   3.6574  ?   ?    2.7959   0.6639      ?      ? 
1 1 1    9    8   25 o   2.3647   0.5754   7.0963   3.1344   6.9316   3.7249   7.4958   5.8011   2.3517   0.7224   2.3776   0.8958 -0.2598619E-01 1.150782 
1 1 1    9    9    0 f   5.0167   0.4251   25.900   4.1943   0.0000   0.0000   25.900   4.1943   5.0167   0.4251   5.0167   0.4251 -0.000000 0.000000 
1 1 1    9    9    1 o   6.7362   0.2007   45.750   2.7038   45.509   3.8235   45.990   3.8241   6.7184   0.2846   6.7541   0.2831 -0.3570652E-01 0.4013888 
1 1 1    9    9    2 o   11.267   0.2541  130.421   5.4473  125.500   9.1526  133.121   6.7786   11.068   0.4135   11.467   0.2956 -0.3980932 0.5082462 
1 1 1    9    9    3 o   9.7518   0.2100  100.306   4.0956   99.961   5.7790  100.654   5.8053   9.7353   0.2968   9.7684   0.2971 -0.3312588E-01 0.4199866 
1 1 1    9    9    4 o   7.2028   0.1952   50.126   2.8112   50.506   4.0174   49.761   3.9350   7.2312   0.2778   7.1745   0.2742 0.5677509E-01 0.3903469 
1 1 1    9    9    5 o   2.7362   0.2576   7.3226   1.3745   7.3369   1.7576   7.3000   2.2052   2.7327   0.3216   2.7397   0.4024 -0.6982803E-02 0.5151523 
1 1 1    9    9    6 o   4.9195   0.2094   23.753   2.0561   21.757   2.8787   25.832   2.9377   4.7115   0.3055   5.1275   0.2865 -0.4160199 0.4187945 
1 1 1    9    9    7 o   4.6733   0.3021   22.516   2.7685   21.193   3.5396   24.600   4.4433   4.5157   0.3919   4.8309   0.4599 -0.3151846 0.6042233 
1 1 1    9    9    8 o   14.205   0.3643  203.889   10.349  203.889   10.349   0.0000   0.0000   14.205   0.3643  ?   ?       ?      ? 
1 1 1    9    9    9 o   2.2034   0.4182   5.0685   2.0970   8.0658   2.8631   1.6000   3.0800   2.7742   0.5354   1.6325   0.6426 1.141727 0.8364187 
1 1 1    9    9   10 o   9.4773   0.2787   90.752   4.9541   91.268   6.0484   89.700   8.6357   9.5306   0.3173   9.4240   0.4582 0.1065788 0.5573263 
1 1 1    9    9   11 o   3.5664   0.3258   12.914   2.3158   11.713   3.2750   14.114   3.2750   3.3981   0.4819   3.7347   0.4385 -0.3366055 0.6515033 
1 1 1    9    9   12 o   2.3286   0.4731   5.8681   2.2881   5.8000   3.6588   5.9118   2.9321   2.3233   0.7163   2.3338   0.6183 -0.1053071E-01 0.9462481 
1 1 1    9    9   13 o   4.6441   0.2009   22.051   1.8372   21.293   2.8328   22.602   2.4135   4.5673   0.3101   4.7210   0.2556 -0.1537662 0.4018876 
1 1 1    9    9   14 o   4.3291   0.2096   19.058   1.7954   18.204   2.7101   19.726   2.3968   4.2382   0.3197   4.4201   0.2711 -0.1819410 0.4192026 
1 1 1    9    9   15 o   2.2208   0.4621   3.4133   1.7549   9.0000   4.4633   2.3917   1.9086   2.8756   0.7633   1.5660   0.5210 1.309625 0.9241692 
1 1 1    9    9   16 o   5.6194   0.3269   29.599   2.6575   36.200   7.0495   28.506   2.8692   5.9181   0.5956   5.3208   0.2696 0.5973010 0.6537753 
1 1 1    9    9   17 o   3.1530   0.4414   11.394   2.6497   7.1316   4.0957   14.461   3.4748   2.5527   0.7516   3.7533   0.4629 -1.200649 0.8827322 
1 1 1    9    9   18 o   4.3760   0.3355   17.804   2.6299   15.719   3.0292   24.184   5.2991   3.9272   0.3857   4.8247   0.5492 -0.8974731 0.6710644 
1 1 1    9    9   19 o   3.0050   0.5763   10.408   4.0990   16.126   5.3527   2.3000   6.3736   3.8440   0.7228   2.1660   0.8979 1.677990 1.152660 
1 1 1    9    9   20 o   2.5194   0.4230   7.1821   2.2491   3.4577   3.4732   9.8715   2.9514   1.9380   0.6995   3.1009   0.4759 -1.162891 0.8460393 
1 1 1    9    9   21 o   1.9714   0.5289   2.6607   2.6941   1.4226   3.2087   5.6195   4.9601   1.5972   0.6467   2.3456   0.8371 -0.7483590 1.057803 
1 1 1    9    9   22 o   2.9846   0.6044   10.726   4.0948   16.172   5.8997   5.6625   5.6879   3.6601   0.8256   2.3092   0.8829 1.350889 1.208804 
1 1 1    9    9   23 o   1.9820   0.4700   4.4869   2.1869   4.2160   2.9427   4.8211   3.2685   1.9263   0.6470   2.0377   0.6819 -0.1114399 0.9399498 
1 1 1    9    9   24 o   1.9180   0.5495   2.8802   3.1901   1.6174   4.0074   5.0650   5.2711   1.6754   0.7045   2.1607   0.8435 -0.4852271 1.099040 
1 1 1    9    9   25 o   2.0197   0.5568   4.6795   3.2534   5.1753   4.4521   4.1114   4.7659   2.0748   0.7841   1.9647   0.7907 0.1101208 1.113508 
1 1 1    9   10    0 o   2.8864   0.4910   6.0782   1.9138   5.8000   2.4654   6.5000   3.0356   2.7886   0.6418   2.9842   0.7434 -0.000000 0.000000 
1 1 1    9   10    1 o   18.283   0.2221  327.052   8.1171  329.471   11.691  324.800   11.279   18.354   0.3185   18.212   0.3097 0.1417618 0.4441991 
1 1 1    9   10    2 f   11.646   0.2065  133.443   4.8068  136.314   6.9574  130.821   6.6488   11.768   0.2956   11.524   0.2885 0.2439146 0.4130452 
1 1 1    9   10    3 f   3.4931   0.4463   11.800   3.1177   11.800   3.1177   0.0000   0.0000   3.4931   0.4463  ?   ?       ?      ? 
1 1 1    9   10    4 o   6.1850   0.2503   36.566   2.9420   35.116   3.5961   39.500   5.1157   5.9807   0.3006   6.3892   0.4003 -0.4084902 0.5006543 
1 1 1    9   10    5 o   8.2954   0.3788  174.771   6.2728  178.822   9.0981  171.100   8.6603   8.2129   0.5539   8.3779   0.5169 -0.1650019 0.7575831 
1 1 1    9   10    6 o   3.3603   0.2308   11.456   1.5500   10.912   2.1878   12.004   2.1961   3.2791   0.3336   3.4414   0.3191 -0.1623852 0.4616250 
1 1 1    9   10    7 o   12.932   0.3452  169.830   8.9239  166.500   12.406  173.400   12.846   12.802   0.4845   13.062   0.4918 -0.2595024 0.6903523 
1 1 1    9   10    8 o   9.0783   0.2252   82.072   4.0597   89.115   6.2055   76.803   5.3676   9.4139   0.3296   8.7427   0.3070 0.6712408 0.4504086 
1 1 1    9   10    9 o   2.3294   0.4479   5.5860   2.0658   5.3158   2.5516   6.1000   3.5195   2.2455   0.5678   2.4134   0.6928 -0.1679611 0.8957716 
1 1 1    9   10   10 o   2.4772   0.4196   7.4106   2.4029   10.957   2.9218   0.0000   4.2235   3.2908   0.4439   1.6637   0.7123 1.627094 0.8392926 
1 1 1    9   10   11 o   2.6673   0.4445   7.5154   2.3305   6.0324   3.0806   9.5000   3.5636   2.3640   0.6371   2.9706   0.6198 -0.6066513 0.8889036 
1 1 1    9   10   12 o   3.6203   0.3193   13.687   2.1707   13.537   3.7620   13.762   2.6577   3.5797   0.5255   3.6608   0.3630 -0.8110309E-01 0.6386457 
1 1 1    9   10   13 o   7.1446   0.2398   52.220   3.4103   54.995   4.6903   49.108   4.9673   7.3545   0.3189   6.9347   0.3581 0.4197493 0.4795328 
1 1 1    9   10   14 o   4.3101   0.3377   20.113   2.2137   17.200   5.0415   20.809   2.4639   4.0742   0.6187   4.5459   0.2710 -0.4717441 0.6754571 
1 1 1    9   10   15 o   3.4270   0.2714   11.887   1.8592   12.204   2.6736   11.590   2.5871   3.4710   0.3851   3.3829   0.3824 0.8813405E-01 0.5427108 
1 1 1    9   10   16 o   1.8612   0.5526   0.3555   3.0202  -0.7347   3.4536   3.9000   6.2271   1.4180   0.6250   2.3044   0.9116 -0.8863651 1.105270 
1 1 1    9   10   17 o   5.2866   0.2361   28.451   2.4167   27.970   3.9251   28.744   3.0670   5.2407   0.3745   5.3325   0.2876 -0.9182072E-01 0.4721637 
1 1 1    9   10   18 o   1.7156   0.4787   2.1464   2.2940   3.1626   2.5514  -2.1426   5.2415   1.7858   0.6024   1.6453   0.7442 0.1404829 0.9574264 
1 1 1    9   10   19 o   3.4488   0.4544   11.748   2.8064   15.090   5.3535   10.482   3.2955   3.7092   0.7475   3.1884   0.5168 0.5208042 0.9087279 
1 1 1    9   10   20 f   1.7057   0.6455   2.3434   3.0208   0.0000   0.0000   2.3434   3.0208  ?   ?    1.7057   0.6455      ?      ? 
1 1 1    9   10   21 o   2.0043   0.4770   4.1861   2.3300   2.6882   3.4571   5.4328   3.1540   1.7925   0.6876   2.2162   0.6613 -0.4236171 0.9540492 
1 1 1    9   10   22 o   2.5226   0.5300   7.9294   3.3478   1.9503   5.2193   12.109   4.3637   1.8564   0.7932   3.1888   0.7031 -1.332422 1.059988 
1 1 1    9   10   23 o   2.0702   0.5285   3.9833   2.8658   7.8189   4.6404   1.6184   3.6437   2.5097   0.8111   1.6308   0.6777 0.8789357 1.056962 
1 1 1    9   10   24 f   2.2707   0.6214   6.0885   4.5815   9.5235   5.3180  -3.8000   9.0230   2.6706   0.8687   1.8709   0.8888 0.7996440 1.242833 
1 1 1    9   11    0 o   3.8941   0.3958   11.722   2.4474   11.000   3.3048   12.600   3.6422   3.7653   0.5562   4.0229   0.5634 -0.000000 0.000000 
1 1 1    9   11    1 o   15.584   0.2440  228.826   7.6049  229.077   10.738  228.574   10.772   15.590   0.3444   15.577   0.3458 0.1325130E-01 0.4880096 
1 1 1    9   11    2 o   3.3154   0.4402   40.736   2.8171   44.161   3.9899   37.331   3.9782   3.8401   0.5195   2.7908   0.7108 1.049300 0.8803990 
1 1 1    9   11    3 o   12.014   0.3008  145.744   6.6079  164.900   12.404  138.154   7.8081   12.445   0.4984   11.584   0.3370 0.8613119 0.6016201 
1 1 1    9   11    4 o   9.2555   0.2224   86.583   4.1126   90.258   5.9637   83.250   5.6789   9.4420   0.3158   9.0690   0.3131 0.3729992 0.4447059 
1 1 1    9   11    5 o   2.8843   0.3637   8.4011   2.0983   8.4011   2.0983   0.0000   0.0000   2.8843   0.3637  ?   ?       ?      ? 
1 1 1    9   11    6 o   9.6599   0.2774   92.688   4.9495   97.900   9.0209   90.443   5.9201   9.8359   0.4586   9.4840   0.3121 0.3519230 0.5547094 
1 1 1    9   11    7 o   3.7254   0.4238   14.000   3.1577   0.0000   0.0000   14.000   3.1577  ?   ?    3.7254   0.4238      ?      ? 
1 1 1    9   11    8 o   5.8252   0.3107   34.092   3.6194   0.0000   0.0000   34.092   3.6194  ?   ?    5.8252   0.3107      ?      ? 
1 1 1    9   11    9 o   2.3832   0.4576   5.4941   1.6387   5.8000   4.9071   5.4558   1.7386   2.4406   0.8354   2.3257   0.3738 0.1148796 0.9151858 
1 1 1    9   11   10 o   2.0881   0.4692   3.5222   2.4444   0.4000   3.1995   7.9000   3.7886   1.4850   0.6272   2.6911   0.6980 -1.206050 0.9384125 
1 1 1    9   11   11 o   1.3765   0.4253  -0.1370   2.1550   0.1786   2.6919  -0.7000   3.5958   1.3271   0.5684   1.4260   0.6327 -0.9889829E-01 0.8505130 
1 1 1    9   11   12 o   2.3725   0.3971   6.3149   1.8136   5.4583   3.0162   6.8000   2.2698   2.2232   0.6423   2.5219   0.4672 -0.2987375 0.7942519 
1 1 1    9   11   13 f   2.8574   0.4569   9.4509   2.7661   13.823   3.6431   3.5000   4.2504   3.6721   0.4960   2.0426   0.7673 1.629430 0.9137157 
1 1 1    9   11   14 o   4.1191   0.2895   16.723   2.2598   18.738   3.9690   15.756   2.7489   4.2894   0.4626   3.9489   0.3481 0.3405335 0.5789523 
1 1 1    9   11   15 o   5.7320   0.2684   32.596   2.8502   35.353   5.1971   31.410   3.4085   5.8865   0.4414   5.5775   0.3056 0.3090525 0.5368771 
1 1 1    9   11   16 o   3.7032   0.3189   13.919   2.3394   13.035   3.0670   15.148   3.6174   3.5685   0.4297   3.8380   0.4713 -0.2694385 0.6377786 
1 1 1    9   11   17 o   2.2449   0.4012   5.6845   2.0126   1.9781   3.2007   8.1083   2.5883   1.6802   0.6569   2.8096   0.4606 -1.129389 0.8023431 
1 1 1    9   11   18 o   2.7609   0.7884   8.4258   4.5692   0.0000   0.0000   8.4258   4.5692  ?   ?    2.7609   0.7884      ?      ? 
1 1 1    9   11   19 o   4.0637   0.2907   16.931   2.3433   17.662   3.1623   16.041   3.4897   4.1674   0.3794   3.9600   0.4406 0.2073565 0.5814596 
1 1 1    9   11   20 o   2.5992   0.5183   6.5599   2.8481   3.7837   3.5360   11.687   4.8055   1.9771   0.7067   3.2213   0.7585 -1.244213 1.036652 
1 1 1    9   11   21 o   2.5659   0.5704   7.9887   3.2983   6.0092   5.5504   9.0694   4.1010   2.3492   0.8780   2.7826   0.7284 -0.4334371 1.140779 
1 1 1    9   11   22 o   2.1474   0.5345   5.1161   2.9767   7.8419   4.3441   2.7036   4.0869   2.5003   0.7821   1.7946   0.7287 0.7056998 1.068949 
1 1 1    9   11   23 o   1.8267   0.4971   3.2314   2.5625   3.7778   3.3070   2.4103   4.0537   1.8818   0.6820   1.7716   0.7233 0.1102347 0.9941229 
1 1 1    9   11   24 o   1.9088   0.5642   2.4241   4.0106   6.3146   5.0977  -3.8961   6.4974   2.2322   0.8400   1.5854   0.7535 0.6467627 1.128411 
1 1 1    9   12    0 o   5.5577   0.3160   31.688   3.4573   30.500   4.7720   33.000   5.0158   5.4469   0.4449   5.6685   0.4489 -0.000000 0.000000 
1 1 1    9   12    1 o   9.7118   0.2235   95.069   4.3418   95.450   6.1408   94.688   6.1397   9.7314   0.3155   9.6922   0.3167 0.3922939E-01 0.4470677 
1 1 1    9   12    2 o   6.4618   0.2165   42.036   2.7963   43.711   3.9662   40.380   3.9432   6.5905   0.3009   6.3330   0.3113 0.2575545 0.4329662 
1 1 1    9   12    3 o   8.3617   0.2725   72.637   4.3704   62.200   6.9648   79.416   5.6131   7.8392   0.4442   8.8843   0.3159 -1.045109 0.5450978 
1 1 1    9   12    4 o   10.573   0.2779  111.886   5.5485  115.200   9.6401  110.245   6.7850   10.675   0.4515   10.470   0.3240 0.2047491 0.5557410 
1 1 1    9   12    5 o   2.9527   0.2821   8.8370   1.6520   9.2582   2.2318   8.3265   2.4569   3.0327   0.3680   2.8727   0.4276 0.1599579 0.5641470 
1 1 1    9   12    6 o   4.5176   0.3257   20.807   2.9111   18.900   4.3152   22.400   3.9437   4.3219   0.4992   4.7133   0.4184 -0.3914008 0.6513476 
1 1 1    9   12    7 o   2.2615   0.5742   5.4000   2.6021   0.0000   0.0000   5.4000   2.6021  ?   ?    2.2615   0.5742      ?      ? 
1 1 1    9   12    8 f   5.8310   0.3482   34.677   3.9680   25.700   5.4505   44.800   5.7880   5.0151   0.5434   6.6469   0.4354 -1.631788 0.6963156 
1 1 1    9   12    9 o   3.3261   0.3790   12.256   2.1359   10.300   4.0063   13.033   2.5245   3.0700   0.6712   3.5822   0.3524 -0.5121989 0.7580742 
1 1 1    9   12   10 o   4.4252   0.3934   21.289   3.2221   22.234   3.9459   19.400   5.5820   4.6303   0.4261   4.2202   0.6613 0.4100184 0.7867172 
1 1 1    9   12   11 o   2.4135   0.5384   6.3879   2.8495   5.9411   3.6352   7.1000   4.5891   2.3149   0.7140   2.5121   0.8061 -0.1972640 1.076834 
1 1 1    9   12   12 f   6.2729   0.2458   40.196   2.9873   38.412   4.8062   41.319   3.8133   6.1480   0.3909   6.3978   0.2980 -0.2498455 0.4915314 
1 1 1    9   12   13 o   6.6768   0.2248   44.887   2.8282   45.217   4.9096   44.723   3.4600   6.6854   0.3672   6.6681   0.2594 0.1728535E-01 0.4495980 
1 1 1    9   12   14 o   3.1037   0.3952   10.876   2.1504   8.2397   3.8296   12.090   2.5987   2.7542   0.6952   3.4532   0.3763 -0.6990297 0.7904704 
1 1 1    9   12   15 f   2.0487   0.5434   3.4175   3.1314   1.1000   4.6504   5.3400   4.2355   1.8149   0.7608   2.2825   0.7761 -0.4675881 1.086851 
1 1 1    9   12   16 o   6.5482   0.2514   42.230   3.1236   47.854   5.4826   39.527   3.8008   6.8467   0.4004   6.2496   0.3041 0.5970592 0.5027632 
1 1 1    9   12   17 o   2.4418   0.5798   6.2913   3.3607   7.1928   4.3596   4.9711   5.2759   2.5672   0.7801   2.3164   0.8579 0.2507937 1.159565 
1 1 1    9   12   18 o   3.5264   0.4034   12.958   2.7504   15.895   4.0856   10.524   3.7195   3.9258   0.5204   3.1271   0.6166 0.7986722 0.8068483 
1 1 1    9   12   19 o   2.6739   0.6275   3.2673   4.1814  -1.8856   4.9288   16.500   7.8984   1.6053   0.7243   3.7425   1.0251 -2.137159 1.255098 
1 1 1    9   12   20 o   2.2713   0.5012   5.4160   2.4514   7.2023   4.1079   4.4280   3.0550   2.5142   0.7558   2.0283   0.6584 0.4859333 1.002314 
1 1 1    9   12   21 o   2.8589   0.5697   9.3860   3.9541   17.837   5.9064   2.5224   5.3228   3.8013   0.8021   1.9166   0.8092 1.884722 1.139401 
1 1 1    9   12   22 o   2.5620   0.5612   6.7110   2.9502   12.514   5.6935   4.5810   3.4494   3.1080   0.8775   2.0159   0.6999 1.092106 1.122404 
1 1 1    9   12   23 o   2.3916   0.5196   7.4687   2.9275   3.7392   5.0566   9.3490   3.5905   1.9822   0.8083   2.8010   0.6530 -0.8187947 1.039130 
1 1 1    9   13    0 o   4.1059   0.4384   16.369   2.7063   20.600   3.6190   11.000   4.0764   4.4737   0.4125   3.7381   0.7737 -0.000000 0.000000 
1 1 1    9   13    2 o   7.3482   0.2576   53.729   3.6176   56.400   6.1599   52.323   4.4696   7.4796   0.4118   7.2168   0.3097 0.2627630 0.5152230 
1 1 1    9   13    3 o   5.0199   0.2341   25.111   2.3396   22.456   3.1500   28.378   3.4942   4.7263   0.3332   5.3136   0.3288 -0.5872431 0.4681443 
1 1 1    9   13    4 f   4.6399   0.2956   21.716   2.4742   21.723   2.9258   21.700   4.6360   4.6496   0.3146   4.6302   0.5006 0.1936054E-01 0.5912811 
1 1 1    9   13    5 o   6.3522   0.3283   40.580   4.1706   0.0000   0.0000   40.580   4.1706  ?   ?    6.3522   0.3283      ?      ? 
1 1 1    9   13    6 o   2.5198   0.4648   6.7603   2.3350   6.7000   3.7047   6.8000   3.0077   2.5114   0.7074   2.5282   0.6032 -0.1679063E-01 0.9296877 
1 1 1    9   13    7 o   6.3269   0.3043   40.690   3.8173   41.200   5.8025   40.300   5.0687   6.3548   0.4565   6.2990   0.4023 0.5584240E-01 0.6085314 
1 1 1    9   13    8 o   2.9060   0.3593   8.1527   1.9643   12.300   3.4025   6.0793   2.4058   3.4402   0.4945   2.3717   0.5214 1.068466 0.7185996 
1 1 1    9   13    9 o   9.5806   0.2571   92.936   4.6078   98.600   8.1973   90.320   5.5713   9.7459   0.4206   9.4154   0.2959 0.3304987 0.5141974 
1 1 1    9   13   10 o   2.0440   0.5186   3.2812   2.8519   0.6000   3.7629   6.9000   4.3717   1.5964   0.6776   2.4915   0.7854 -0.8950565 1.037289 
1 1 1    9   13   11 o   2.2398   0.8178   4.6000   4.7672   4.6000   4.7672   0.0000   0.0000   2.2398   0.8178  ?   ?       ?      ? 
1 1 1    9   13   12 o   7.0463   0.3250   50.038   3.8006   51.500   8.1134   49.627   4.3017   7.0764   0.5733   7.0162   0.3066 0.6019592E-01 0.6500946 
1 1 1    9   13   13 o   2.0229   0.5803   2.3241   3.5490   1.4000   6.0873   2.8000   4.3681   2.0719   0.8696   1.9739   0.7687 0.9796488E-01 1.160624 
1 1 1    9   13   14 o   2.0184   0.7732   3.2825   4.3672   0.0000   0.0000   3.2825   4.3672  ?   ?    2.0184   0.7732      ?      ? 
1 1 1    9   13   15 f   2.6723   0.5633   7.9108   3.1913   7.5656   5.1745   8.1226   4.0542   2.6356   0.8569   2.7090   0.7312 -0.7346678E-01 1.126514 
1 1 1    9   13   16 o   1.7523   0.7868  -1.8000   5.7371   0.0000   0.0000  -1.8000   5.7371  ?   ?    1.7523   0.7868      ?      ? 
1 1 1    9   13   17 o   1.6984   0.5989   2.6931   2.5310   0.0000   0.0000   2.6931   2.5310  ?   ?    1.6984   0.5989      ?      ? 
1 1 1    9   13   18 o   2.4605   0.5352   6.4941   2.6704   5.9431   5.3714   6.6751   3.0776   2.4422   0.8712   2.4787   0.6219 -0.3640342E-01 1.070371 
1 1 1    9   13   19 o   1.6112   0.7133  -0.7401   4.5461   0.0000   0.0000  -0.7401   4.5461  ?   ?    1.6112   0.7133      ?      ? 
1 1 1    9   13   20 f   1.8217   0.5421   1.9888   3.1330   1.0000   5.9848   2.3621   3.6771   1.8993   0.8303   1.7441   0.6971 0.1552421 1.084169 
1 1 1    9   13   21 o   2.8946   0.5364   10.097   2.9023   9.7447   3.3906   11.064   5.6139   2.9027   0.6037   2.8865   0.8868 0.1623416E-01 1.072813 
1 1 1    9   13   22 o   2.5360   0.4398   7.8092   2.7231   12.796   3.5911   1.0626   4.1769   3.4269   0.5240   1.6450   0.7064 1.781924 0.8795180 
1 1 1    9   13   23 o   2.3381   0.6727   6.5067   4.4972   5.3804   5.2525   9.6000   8.7048   2.1295   0.8389   2.5466   1.0520 -0.4171124 1.345495 
1 1 1    9   14    1 o   2.6392   0.4010   8.7791   2.0575   2.8000   3.6685   11.523   2.4852   1.8964   0.7128   3.3820   0.3674 -1.485591 0.8019121 
1 1 1    9   14    2 o   15.003   0.2222  225.557   6.6378  217.783   8.9212  235.197   9.9349   14.717   0.3031   15.288   0.3249 -0.5708799 0.4443402 
1 1 1    9   14    3 o   4.6729   0.2396   22.074   2.2263   22.773   3.0207   21.243   3.2939   4.7563   0.3176   4.5895   0.3588 0.1667914 0.4791763 
1 1 1    9   14    4 o   1.7858   0.6009   3.1000   2.5388   3.1000   2.5388   0.0000   0.0000   1.7858   0.6009  ?   ?       ?      ? 
1 1 1    9   14    5 o   3.5865   0.4233   13.110   3.0360   0.0000   0.0000   13.110   3.0360  ?   ?    3.5865   0.4233      ?      ? 
1 1 1    9   14    6 o   6.1438   0.3336   38.400   4.0993   0.0000   0.0000   38.400   4.0993  ?   ?    6.1438   0.3336      ?      ? 
1 1 1    9   14    7 o   2.4916   0.4236   7.1421   2.1864   4.4000   3.3875   9.1000   2.8625   2.0377   0.6941   2.9456   0.4859 -0.9079351 0.8472669 
1 1 1    9   14    8 o   2.8313   0.4369   9.2851   2.2424   7.5000   4.1913   10.001   2.6542   2.5572   0.7622   3.1054   0.4274 -0.5481575 0.8738333 
1 1 1    9   14    9 o   1.9983   0.4955   3.4048   2.3509   5.7000   4.1241   2.3000   2.8612   2.3235   0.7655   1.6732   0.6294 0.6503055 0.9909976 
1 1 1    9   14   10 o   8.2848   0.3280   70.983   5.3325   76.100   7.0632   64.200   8.1318   8.6555   0.4080   7.9141   0.5138 0.7414112 0.6560653 
1 1 1    9   14   11 o   4.0750   0.4800   16.884   3.5916   15.725   4.3412   19.400   6.3940   3.9139   0.5546   4.2361   0.7836 -0.3221195 0.9599676 
1 1 1    9   14   12 f   5.0550   0.4942   30.041   3.9538   33.133   4.6143   21.500   7.6692   5.7108   0.4040   4.3991   0.9020 1.311740 0.9883037 
1 1 1    9   14   13 o   4.5161   0.3317   21.179   2.7716   20.259   4.9017   21.611   3.3604   4.4201   0.5545   4.6121   0.3643 -0.1919436 0.6634429 
1 1 1    9   14   14 o   2.2237   0.6256   3.5894   3.6587   3.4986   4.1593   3.9000   7.6922   2.0149   0.7587   2.4324   0.9950 -0.4175420 1.251261 
1 1 1    9   14   15 o   2.9686   0.4489   9.8956   2.5440   7.6864   4.1882   11.187   3.2025   2.6409   0.7550   3.2962   0.4858 -0.6552341 0.8978220 
1 1 1    9   14   16 o   2.1597   0.5053   4.9980   2.6861   0.4567   5.1821   6.6665   3.1410   1.8419   0.7888   2.4775   0.6319 -0.6356161 1.010684 
1 1 1    9   14   17 o   3.6614   0.5887   16.578   4.0303  10.0000   7.6015   19.151   4.7534   3.0242   1.0396   4.2987   0.5529 -1.274590 1.177436 
1 1 1    9   14   18 f   4.2868   0.5061   20.135   4.1999   17.208   5.9431   23.054   5.9359   3.9135   0.7866   4.6601   0.6369 -0.7465489 1.012101 
1 1 1    9   14   19 o   3.4134   0.5933   14.609   4.0973   10.385   6.4355   17.488   5.3134   2.9023   0.9562   3.9245   0.7028 -1.022230 1.186694 
1 1 1    9   14   20 o   2.7500   0.5177   8.5084   2.8730   13.159   4.8223   5.9495   3.5772   3.2728   0.7525   2.2273   0.7113 1.045434 1.035482 
1 1 1    9   14   21 o   1.6973   0.5122   1.5076   2.7317   1.2032   5.5949   1.6029   3.1302   1.8393   0.8035   1.5552   0.6353 0.2841374 1.024320 
1 1 1    9   14   22 o   1.8582   0.5579   2.4988   3.5350   2.1581   4.5206   3.0351   5.6713   1.7654   0.7456   1.9510   0.8301 -0.1855760 1.115766 
1 1 1    9   15    0 o   17.425   0.3792  306.800   13.203  306.800   13.203   0.0000   0.0000   17.425   0.3792   17.425   0.3792 -0.000000 0.000000 
1 1 1    9   15    1 f   10.274   0.2863  107.808   5.8798  103.100   8.2789  112.600   8.3522   10.044   0.4121   10.504   0.3976 -0.4604044 0.5726342 
1 1 1    9   15    2 o   15.311   0.1917  236.754   5.8642  234.881   8.1087  238.808   8.4909   15.251   0.2658   15.372   0.2762 -0.1209984 0.3833413 
1 1 1    9   15    3 o   2.0910   0.4403   4.4852   1.9816   6.3000   3.1262   3.2663   2.5620   2.3881   0.6411   1.7940   0.6037 0.5940177 0.8805697 
1 1 1    9   15    4 o   6.1172   0.2752   36.671   3.2508   45.700   5.5476   31.949   4.0118   6.6505   0.4171   5.5839   0.3592 1.066658 0.5504550 
1 1 1    9   15    5 o   4.3226   0.3374   19.398   2.7395   20.200   4.8056   19.012   3.3343   4.3540   0.5519   4.2911   0.3885 0.6285429E-01 0.6748943 
1 1 1    9   15    7 o   10.465   0.2568  110.546   5.3745   0.0000   0.0000  110.546   5.3745  ?   ?    10.465   0.2568      ?      ? 
1 1 1    9   15    8 o   10.425   0.2306  104.635   4.4408  123.700   8.2831   96.944   5.2608   11.041   0.3751   9.8091   0.2682 1.231755 0.4611034 
1 1 1    9   15    9 o   10.929   0.2448  120.766   5.3300  119.900   7.8691  121.500   7.2449   10.887   0.3614   10.970   0.3302 -0.8272552E-01 0.4895331 
1 1 1    9   15   10 o   8.7075   0.3171   77.185   5.4929   77.500   7.4042   76.800   8.1917   8.7352   0.4238   8.6797   0.4719 0.5557537E-01 0.6342701 
1 1 1    9   15   11 o   6.6566   0.3961   45.866   5.1421   46.300   6.6062   45.200   8.1907   6.7208   0.4915   6.5925   0.6212 0.1282778 0.7921208 
1 1 1    9   15   12 o   8.7252   0.3354   81.495   5.1092   85.475   6.0162   71.200   9.6762   9.1848   0.3275   8.2655   0.5853 0.9193411 0.6707309 
1 1 1    9   15   13 f   7.5643   0.2819   59.566   4.1537   64.909   5.4595   52.221   6.4007   7.9957   0.3414   7.1328   0.4487 0.8628774 0.5637966 
1 1 1    9   15   14 o   6.6192   0.2744   45.029   3.3739   43.566   5.9480   45.723   4.0967   6.5157   0.4564   6.7228   0.3047 -0.2071133 0.5487884 
1 1 1    9   15   15 o   3.0772   0.5791   9.8813   3.6986   6.3427   4.7729   15.200   5.8515   2.4605   0.8240   3.6938   0.8140 -1.233333 1.158252 
1 1 1    9   15   16 o   5.6169   0.3015   32.552   3.2137   31.129   5.4165   33.325   3.9922   5.5016   0.4923   5.7321   0.3482 -0.2305484 0.6029896 
1 1 1    9   15   17 o   1.8416   0.5555   0.5365   3.5712   2.0973   5.5487  -0.5673   4.6660   2.0266   0.8388   1.6565   0.7284 0.3700891 1.110924 
1 1 1    9   15   18 o   4.1626   0.6315   24.821   5.2198   31.771   6.2869   9.4000   9.3651   5.4509   0.5767   2.8743   1.1238 2.576599 1.263094 
1 1 1    9   15   19 f   2.4352   0.6432   6.6409   4.3320   11.000   6.5892   3.3225   5.7491   2.8459   0.9681   2.0246   0.8471 0.8212490 1.286381 
1 1 1    9   15   20 o   1.8326   0.6199  -4.3823   4.9925  -5.7615   5.6293   0.7000   10.806   1.4216   0.6826   2.2437   1.0349 -0.8220644 1.239716 
1 1 1    9   15   21 o   2.3643   0.5699   7.2626   3.1510   2.7000   7.6553   8.1933   3.4574   2.1066   0.9294   2.6221   0.6598 -0.5154741 1.139826 
1 1 1    9   15   22 o   2.3259   0.5528   6.9991   3.0369   7.5107   4.4115   6.5383   4.1868   2.3931   0.7919   2.2587   0.7716 0.1343296 1.105659 
1 1 1    9   16    0 f   4.2479   0.7796   14.900   4.8426   14.900   4.8426   0.0000   0.0000   4.2479   0.7796   4.2479   0.7796 -0.000000 0.000000 
1 1 1    9   16    1 f   12.431   0.1672  156.340   4.1565  162.175   5.9178  150.659   5.8394   12.662   0.2337   12.201   0.2393 0.4612064 0.3344822 
1 1 1    9   16    2 o   3.4891   0.5226   14.942   3.5759   8.6000   5.6030   19.300   4.6449   2.7116   0.8922   4.2665   0.5443 -1.554898 1.045125 
1 1 1    9   16    3 o   11.711   0.2412  138.609   5.6483   0.0000   0.0000  138.609   5.6483  ?   ?    11.711   0.2412      ?      ? 
1 1 1    9   16    4 o   10.250   0.2360  103.681   4.5358  116.000   8.1381   98.130   5.4629   10.652   0.3820   9.8484   0.2774 0.8039894 0.4720545 
1 1 1    9   16    5 o   8.2705   0.2973   69.113   4.9168   0.0000   0.0000   69.113   4.9168  ?   ?    8.2705   0.2973      ?      ? 
1 1 1    9   16    6 f   9.6220   0.2365   93.426   4.2983   94.200   7.4255   93.035   5.2711   9.6345   0.3854   9.6095   0.2743 0.2505684E-01 0.4729947 
1 1 1    9   16    7 f   12.097   0.2112  146.617   4.7851  150.000   8.4346  145.012   5.8107   12.183   0.3462   12.011   0.2419 0.1718559 0.4223101 
1 1 1    9   16    8 o   2.5460   0.6235   6.9556   3.1495   0.0000   0.0000   6.9556   3.1495  ?   ?    2.5460   0.6235      ?      ? 
1 1 1    9   16    9 o   2.9300   0.5371   9.9888   3.3365   13.000   4.2414   5.1000   5.4042   3.4926   0.6304   2.3673   0.8698 1.125348 1.074183 
1 1 1    9   16   10 o   3.8152   0.5888   15.990   4.3440   14.300   5.7713   18.200   6.5982   3.5848   0.8224   4.0457   0.8428 -0.4608932 1.177607 
1 1 1    9   16   11 o   4.5007   0.5674   22.167   4.9225   22.000   6.4552   22.400   7.6091   4.5464   0.7099   4.4550   0.8852 0.9136820E-01 1.134712 
1 1 1    9   16   12 f   3.5151   0.6366   14.285   4.5847   17.600   6.3604   10.700   6.6146   3.9614   0.8294   3.0689   0.9659 0.8925116 1.273144 
1 1 1    9   16   13 o   3.7161   0.4998   15.201   3.5785   12.759   5.3578   17.168   4.8083   3.3767   0.8048   4.0555   0.5928 -0.6788044 0.9995243 
1 1 1    9   16   14 o   7.4293   0.2576   54.648   3.6210   60.421   6.3627   51.883   4.4036   7.6956   0.4134   7.1630   0.3074 0.5325894 0.5151581 
1 1 1    9   16   15 o   2.6508   0.6477   7.1275   4.6225   0.2000   7.7172   11.004   5.7727   2.1750   0.9471   3.1267   0.8838 -0.9517028 1.295437 
1 1 1    9   16   16 f   2.9361   0.7286   9.4536   5.2047   9.7000   8.4000   9.3000   6.6309   2.9861   1.0863   2.8862   0.9712 0.9994984E-01 1.457120 
1 1 1    9   16   17 o   2.2317   0.6176   3.4637   4.6506  -7.4000   8.4328   8.2118   5.5750   1.7989   0.8559   2.6646   0.8905 -0.8657564 1.235160 
1 1 1    9   16   18 o   2.7675   1.0530   10.300   8.0660   0.0000   0.0000   10.300   8.0660  ?   ?    2.7675   1.0530      ?      ? 
1 1 1    9   16   19 o   2.9009   0.5234   11.901   3.3465   4.1000   6.5592   14.647   3.8911   2.1448   0.9016   3.6569   0.5320 -1.512091 1.046843 
1 1 1    9   16   20 o   1.7837   0.5864  -2.2025   4.9912  -6.6000   8.7044  -0.0483   6.0923   1.7689   0.8492   1.7985   0.8089 -0.2960134E-01 1.172751 
1 1 1    9   16   21 o   2.8950   0.7388   12.234   5.2025   17.100   9.1575   9.9152   6.3217   3.1637   1.1366   2.6262   0.9442 0.5375648 1.477620 
1 1 1    9   17    0 o   3.4085   0.6402   9.1052   3.1455   6.7000   4.4082   11.600   4.4897   2.9895   0.9619   3.8274   0.8452 -0.000000 0.000000 
1 1 1    9   17    1 o   2.8459   0.4754   8.8737   2.5360   9.1409   3.0702   8.3000   4.4990   2.9365   0.5428   2.7552   0.7808 0.1812477 0.9508953 
1 1 1    9   17    2 o   13.616   0.1558  185.723   4.2217  191.708   6.3387  180.952   5.6596   13.810   0.2295   13.422   0.2108 0.3875685 0.3116318 
1 1 1    9   17    3 o   3.4582   0.5194   13.574   3.0628   11.100   6.2477   14.356   3.5140   3.1658   0.9272   3.7506   0.4685 -0.5848422 1.038851 
1 1 1    9   17    4 o   8.3288   0.2658   70.682   4.0638   69.100   7.3430   71.380   4.8791   8.2402   0.4456   8.4173   0.2898 -0.1770449 0.5315241 
1 1 1    9   17    5 o   9.4612   0.3026   90.991   5.7164   97.700   8.1206   84.400   8.0484   9.8120   0.4138   9.1104   0.4417 0.7015362 0.6052684 
1 1 1    9   17    6 o   4.4639   0.7091   20.800   6.3311   0.0000   0.0000   20.800   6.3311  ?   ?    4.4639   0.7091      ?      ? 
1 1 1    9   17    7 o   11.473   0.2223  133.254   4.7802  131.800   8.3479  133.963   5.8308   11.408   0.3659   11.539   0.2527 -0.1313877 0.4446412 
1 1 1    9   17    8 o   10.148   0.2767  103.841   5.6167   0.0000   0.0000  103.841   5.6167  ?   ?    10.148   0.2767      ?      ? 
1 1 1    9   17    9 o   2.4638   0.9175   5.7000   6.0511   0.0000   0.0000   5.7000   6.0511  ?   ?    2.4638   0.9175      ?      ? 
1 1 1    9   17   10 f   5.3760   0.6074   30.300   6.5308   30.300   6.5308   0.0000   0.0000   5.3760   0.6074  ?   ?       ?      ? 
1 1 1    9   17   11 o   4.4261   0.8422   21.900   7.1833   21.900   7.1833   0.0000   0.0000   4.4261   0.8422  ?   ?       ?      ? 
1 1 1    9   17   12 o   5.5654   0.4835   33.874   5.1685   40.000   6.9112   26.100   7.7852   6.2075   0.5567   4.9233   0.7907 1.284233 0.9669684 
1 1 1    9   17   13 o   6.5374   0.3780   45.102   4.5492   41.600   8.0230   46.761   5.5229   6.3021   0.6365   6.7726   0.4077 -0.4704919 0.7559232 
1 1 1    9   17   14 o   2.6016   0.8901   7.0924   5.5704   0.0000   0.0000   7.0924   5.5704  ?   ?    2.6016   0.8901      ?      ? 
1 1 1    9   17   15 o   1.9562   0.6039   0.0731   3.8328  -0.5862   4.3869   2.2000   7.8790   1.6055   0.7062   2.3068   0.9798 -0.7013438 1.207790 
1 1 1    9   17   17 o   2.5049   0.6545   7.0993   3.7208   8.5000   8.6542   6.7816   4.1211   2.6307   1.0631   2.3790   0.7639 0.2516987 1.309086 
1 1 1    9   17   18 o   2.4101   0.6551   7.1779   4.3043   7.6480   5.0913   6.0000   8.0591   2.4572   0.8504   2.3631   0.9967 0.9403777E-01 1.310172 
1 1 1    9   17   19 o   2.3048   1.0597   1.5000   11.204   0.0000   0.0000   1.5000   11.204  ?   ?    2.3048   1.0597      ?      ? 
1 1 1    9   17   20 o   2.7132   0.6420   11.150   4.6209   3.6000   8.9597   13.886   5.3935   2.1820   0.9812   3.2444   0.8283 -1.062343 1.284088 
1 1 1    9   18    0 o   13.721   0.2208  190.015   6.0244  180.300   8.7958  198.600   8.2683   13.384   0.3290   14.057   0.2944 -0.000000 0.000000 
1 1 1    9   18    1 o   5.8363   0.2975   33.006   3.3749   28.231   4.2094   41.600   5.6468   5.2768   0.3989   6.3957   0.4415 -1.118874 0.5949498 
1 1 1    9   18    2 o   10.648   0.1910  114.132   4.0661  116.586   5.7371  111.656   5.7637   10.764   0.2665   10.532   0.2736 0.2317867 0.3819641 
1 1 1    9   18    3 f   3.3142   0.5870   12.003   3.8295   12.600   6.0341   11.600   4.9553   3.3705   0.8841   3.2578   0.7723 0.1126812 1.173945 
1 1 1    9   18    4 o   4.8239   0.4366   24.390   4.1305   22.600   6.3548   25.700   5.4352   4.6495   0.6834   4.9982   0.5437 -0.3486395 0.8732882 
1 1 1    9   18    5 o   3.8555   0.5771   16.165   4.2918   19.000   6.5224   14.000   5.6995   4.1565   0.8137   3.5545   0.8186 0.6020024 1.154247 
1 1 1    9   18    6 o   6.0248   0.3547   37.454   3.7989   37.100   7.2469   37.589   4.4609   5.9655   0.6074   6.0840   0.3666 -0.1185164 0.7094583 
1 1 1    9   18    7 o   11.896   0.2391  145.252   5.2046  139.200   9.4074  147.921   6.2479   11.680   0.4027   12.112   0.2579 -0.4315958 0.4782184 
1 1 1    9   18    8 o   5.2123   0.4065   27.757   4.2371   0.0000   0.0000   27.757   4.2371  ?   ?    5.2123   0.4065      ?      ? 
1 1 1    9   18    9 o   9.4002   0.3226   90.550   6.0259   89.100   8.0474   92.400   9.0917   9.3278   0.4314   9.4726   0.4799 -0.1447840 0.6452678 
1 1 1    9   18   10 f   2.5024   0.8801   6.4000   5.4633   6.4000   5.4633   0.0000   0.0000   2.5024   0.8801  ?   ?       ?      ? 
1 1 1    9   18   11 o   2.3724   0.6548   1.8378   4.6206  -2.5000   5.7061   10.100   7.8750   1.7027   0.7727   3.0422   1.0574 -1.339466 1.309605 
1 1 1    9   18   12 o   3.0799   0.7183   10.663   5.0741   11.700   6.2194   8.6000   8.7745   3.2162   0.9203   2.9437   1.1032 0.2725117 1.436642 
1 1 1    9   18   13 o   1.7063   0.7544  -0.9346   5.0698   0.0000   0.0000  -0.9346   5.0698  ?   ?    1.7063   0.7544      ?      ? 
1 1 1    9   18   14 o   2.6369   0.6184   7.0189   4.0519   11.597   5.9381   3.0306   5.5427   3.1643   0.8971   2.1095   0.8514 1.054818 1.236779 
1 1 1    9   18   15 o   2.8830   0.5627   9.5700   3.8980   15.985   5.3763   2.4602   5.6598   3.7396   0.7450   2.0264   0.8436 1.713160 1.125458 
1 1 1    9   18   16 o   2.2268   0.6573   3.1574   3.7392   9.8000   9.2841   1.8713   4.0852   2.7311   1.1020   1.7225   0.7169 1.008611 1.314639 
1 1 1    9   18   17 o   2.3499   1.0232   5.2000   9.0054   5.2000   9.0054   0.0000   0.0000   2.3499   1.0232  ?   ?       ?      ? 
1 1 1    9   18   18 o   3.3888   0.6658   13.871   3.8874   18.100   9.3680   12.991   4.2726   3.4413   1.1544   3.3364   0.6637 0.1048665 1.331530 
1 1 1    9   18   19 o   2.1649   0.6193   4.9554   4.2097   2.5979   5.6822   7.8236   6.2676   1.9087   0.8219   2.4212   0.9266 -0.5124583 1.238549 
1 1 1    9   19    0 o   9.7225   0.2881   95.134   5.5453  102.900   8.4258   89.200   7.3652   10.067   0.4202   9.3781   0.3943 -0.000000 0.000000 
1 1 1    9   19    1 o   2.0818   0.5057   2.8453   2.5517   0.6228   3.0617   7.9000   4.6173   1.4803   0.6187   2.6833   0.8000 -1.203057 1.011361 
1 1 1    9   19    2 o   8.3794   0.2719   69.343   4.2557   77.400   7.6873   65.783   5.1102   8.6965   0.4420   8.0623   0.3169 0.6342087 0.5438594 
1 1 1    9   19    3 o   12.511   0.2148  158.271   5.1649  158.400   8.5849  158.199   6.4660   12.495   0.3435   12.526   0.2581 -0.3132057E-01 0.4296866 
1 1 1    9   19    4 o   5.4930   0.6696   31.900   7.3567   31.900   7.3567   0.0000   0.0000   5.4930   0.6696  ?   ?       ?      ? 
1 1 1    9   19    5 o   16.162   0.1867  265.578   5.2258  259.600   10.375  267.611   6.0492   16.002   0.3242   16.322   0.1853 -0.3197174 0.3733841 
1 1 1    9   19    6 o   6.8038   0.3425   44.515   4.1821   55.200   8.2663   40.839   4.8483   7.2776   0.5679   6.3300   0.3830 0.9475417 0.6849822 
1 1 1    9   19    7 o   5.1756   0.4643   28.009   4.7590   30.100   7.3504   26.500   6.2445   5.3262   0.6900   5.0250   0.6213 0.3012400 0.9285476 
1 1 1    9   19    8 o   4.6688   0.4846   25.051   3.5592   20.200   7.2268   26.605   4.0896   4.2305   0.8827   5.1071   0.4004 -0.8766270 0.9692334 
1 1 1    9   19    9 o   8.8124   0.5308   80.300   9.3561   0.0000   0.0000   80.300   9.3561  ?   ?    8.8124   0.5308      ?      ? 
1 1 1    9   19   10 o   6.9604   0.4369   50.756   5.9928   51.600   7.8811   49.600   9.2276   7.0564   0.5584   6.8645   0.6721 0.1918344 0.8738434 
1 1 1    9   19   11 o   8.0117   0.3928   66.285   6.2729   63.800   8.4730   69.300   9.3313   7.8541   0.5394   8.1693   0.5711 -0.3151808 0.7855787 
1 1 1    9   19   13 o   2.0556   0.8026   3.4359   4.7722   0.0000   0.0000   3.4359   4.7722  ?   ?    2.0556   0.8026      ?      ? 
1 1 1    9   19   14 o   1.7660   0.5740  -2.5342   4.6090  -2.8000   6.1755  -2.2000   6.9250   1.6980   0.7829   1.8340   0.8395 -0.1360439 1.147903 
1 1 1    9   19   15 o   3.1785   0.6402   13.523   4.6814   19.411   6.5072   7.2055   6.7400   3.9174   0.8546   2.4396   0.9535 1.477744 1.280412 
1 1 1    9   19   16 o   1.8051   0.5993  -2.0162   4.5667  -0.8000   9.6357  -2.3685   5.1861   2.0823   0.9663   1.5279   0.7090 0.5543611 1.198549 
1 1 1    9   19   17 f   2.2670   0.6450   5.0634   3.7245   6.6000   8.8831   4.7356   4.1025   2.4672   1.0438   2.0668   0.7580 0.4004374 1.289995 
1 1 1    9   19   18 o   2.2292   0.6674   5.4179   5.0443   5.8482   6.2315   4.6000   8.5912   2.2263   0.9012   2.2320   0.9847 -0.5698442E-02 1.334862 
1 1 1    9   20    1 o   9.2046   0.2174   85.745   4.0009   88.010   5.7005   83.546   5.6167   9.3250   0.3057   9.0842   0.3091 0.2408266 0.4347387 
1 1 1    9   20    2 o   5.2934   0.3668   27.709   3.4863   32.000   6.7830   26.169   4.0642   5.5238   0.6140   5.0631   0.4014 0.4607129 0.7335206 
1 1 1    9   20    3 o   16.163   0.1739  257.654   4.8734  274.600   9.8736  252.196   5.6035   16.476   0.2996   15.849   0.1768 0.6274500 0.3478926 
1 1 1    9   20    4 o   8.1373   0.3000   67.223   4.2926   68.800   8.4055   66.666   4.9928   8.1583   0.5152   8.1163   0.3076 0.4191780E-01 0.5999861 
1 1 1    9   20    5 o   14.076   0.2033  197.052   5.2578  208.100   9.6773  192.425   6.2627   14.324   0.3378   13.828   0.2265 0.4964676 0.4066851 
1 1 1    9   20    6 o   5.6105   0.4309   33.011   4.6278   32.500   7.7010   33.300   5.7899   5.5398   0.6951   5.6813   0.5096 -0.1414342 0.8618341 
1 1 1    9   20    7 o   9.6654   0.3264   95.363   6.1305   97.600   9.9641   94.000   7.7767   9.7286   0.5121   9.6021   0.4049 0.1264992 0.6528630 
1 1 1    9   20    8 o   4.8254   0.5818   27.986   4.6092   20.300   8.7902   30.900   5.4130   4.1691   1.0537   5.4818   0.4937 -1.312709 1.163653 
1 1 1    9   20    9 f   9.3221   0.3667   90.389   6.7721   81.800   9.9504   97.800   9.2430   8.8823   0.5601   9.7618   0.4734 -0.8795414 0.7333972 
1 1 1    9   20   10 o   7.8929   0.4201   64.967   6.6137   58.600   9.1603   71.900   9.5587   7.4791   0.6124   8.3066   0.5754 -0.8275390 0.8402781 
1 1 1    9   20   11 o   4.4792   0.5702   22.085   4.6663   21.600   5.6730   23.100   8.2051   4.5131   0.6285   4.4453   0.9516 0.6775427E-01 1.140438 
1 1 1    9   20   12 f   3.1590   0.8807   11.900   5.7732   11.900   5.7732   0.0000   0.0000   3.1590   0.8807  ?   ?       ?      ? 
1 1 1    9   20   13 f   4.0979   0.6345   20.822   5.0873   25.900   7.4121   16.300   6.9950   4.6445   0.8283   3.5512   0.9613 1.093322 1.268966 
1 1 1    9   20   14 o   2.8778   0.9055   11.087   5.8138   0.0000   0.0000   11.087   5.8138  ?   ?    2.8778   0.9055      ?      ? 
1 1 1    9   20   15 o   3.8777   0.6738   19.411   5.0390   22.700   8.3872   17.553   6.3034   4.0446   1.0331   3.7107   0.8653 0.3338757 1.347601 
1 1 1    9   20   16 o   3.5224   0.8107   19.758   7.0582   13.000   10.925   24.600   9.2471   2.9254   1.1900   4.1195   1.1012 -1.194093 1.621340 
1 1 1    9   20   17 o   1.9095   0.8005   3.1699   5.1479   0.0000   0.0000   3.1699   5.1479  ?   ?    1.9095   0.8005      ?      ? 
1 1 1    9   21    0 o   17.063   0.1661  292.227   5.6596  290.800   7.8155  293.800   8.2065   17.021   0.2297   17.106   0.2400 -0.000000 0.000000 
1 1 1    9   21    1 o   7.8109   0.3140   65.514   4.4193   54.900   7.8662   70.409   5.3420   7.2824   0.5401   8.3395   0.3203 -1.057161 0.6279107 
1 1 1    9   21    2 o   6.0783   0.3798   39.773   4.2093   34.100   7.3826   42.506   5.1237   5.6977   0.6479   6.4589   0.3966 -0.7612004 0.7596329 
1 1 1    9   21    3 o   8.1673   0.5015   68.700   8.1921   0.0000   0.0000   68.700   8.1921  ?   ?    8.1673   0.5015      ?      ? 
1 1 1    9   21    4 o   13.707   0.2197  186.820   5.4071  197.300   10.342  182.878   6.3430   13.934   0.3711   13.480   0.2353 0.4546900 0.4394067 
1 1 1    9   21    5 o   6.6056   0.3687   46.600   4.3593   41.200   7.9632   48.911   5.2091   6.2740   0.6346   6.9372   0.3754 -0.6632099 0.7373620 
1 1 1    9   21    6 o   11.983   0.2493  143.322   5.3147  150.900   10.304  140.575   6.2037   12.158   0.4238   11.809   0.2627 0.3485727 0.4985625 
1 1 1    9   21    7 f   20.068   0.0976  406.658   3.7512  392.900   6.2258  414.500   4.7003   19.792   0.1573   20.343   0.1155 -0.5507011 0.1951475 
1 1 1    9   21    8 o   6.5176   0.3537   41.313   4.3059   51.200   7.9197   37.163   5.1304   7.0103   0.5649   6.0250   0.4258 0.9852757 0.7073504 
1 1 1    9   21    9 f   6.3157   0.4943   42.582   6.1736   34.700   8.3879   51.900   9.1196   5.6545   0.7417   6.9769   0.6536 -1.322386 0.9885665 
1 1 1    9   21   10 o   2.1748   0.9614   0.4000   8.2287   0.4000   8.2287   0.0000   0.0000   2.1748   0.9614  ?   ?       ?      ? 
1 1 1    9   21   11 o   3.0627   1.0787   12.300   8.2095   12.300   8.2095   0.0000   0.0000   3.0627   1.0787  ?   ?       ?      ? 
1 1 1    9   21   12 o   1.9746   0.9157  -1.6000   8.6312   0.0000   0.0000  -1.6000   8.6312  ?   ?    1.9746   0.9157      ?      ? 
1 1 1    9   21   13 o   3.6788   1.1618   21.300   9.5632   0.0000   0.0000   21.300   9.5632  ?   ?    3.6788   1.1618      ?      ? 
1 1 1    9   21   15 f   4.5997   0.7447   29.317   6.5907   26.800   8.4612   33.200   10.510   4.4442   0.9784   4.7551   1.1230 -0.3108783 1.489467 
1 1 1    9   21   16 o   2.3181   0.6758   6.8363   5.0634   4.8000   8.7548   7.8597   6.2067   2.2300   0.9884   2.4062   0.9218 -0.1762755 1.351508 
1 1 1    9   22    0 o   11.189   0.2788  126.810   6.2129  127.000   8.5657  126.600   9.0250   11.202   0.3834   11.176   0.4050 -0.000000 0.000000 
1 1 1    9   22    1 o   16.054   0.1886  247.259   4.9591  282.400   11.071  238.438   5.5468   16.696   0.3315   15.412   0.1800 1.284431 0.3772171 
1 1 1    9   22    2 o   16.194   0.1919  262.051   5.2719  269.300   10.924  259.850   6.0191   16.301   0.3351   16.086   0.1871 0.2148933 0.3837682 
1 1 1    9   22    3 f   14.154   0.2172  202.537   5.4855  202.900   10.462  202.400   6.4421   14.126   0.3703   14.182   0.2271 -0.5563831E-01 0.4343923 
1 1 1    9   22    4 o   15.538   0.2023  242.785   5.2876  246.100   11.051  241.801   6.0217   15.564   0.3550   15.513   0.1941 0.5073357E-01 0.4046043 
1 1 1    9   22    5 f   8.3126   0.3046   69.822   4.6726   73.500   8.5084   68.233   5.5912   8.4291   0.5047   8.1960   0.3411 0.2330265 0.6091539 
1 1 1    9   22    6 o   11.547   0.2848  140.920   5.5437  128.300   11.195  145.020   6.3809   11.116   0.5036   11.978   0.2663 -0.8621893 0.5696576 
1 1 1    9   22    7 o   8.7042   0.3301   77.225   4.9317   81.300   10.056   75.934   5.6589   8.7734   0.5731   8.6350   0.3277 0.1383667 0.6601757 
1 1 1    9   22    8 o   8.7348   0.3376   78.079   5.8980   0.0000   0.0000   78.079   5.8980  ?   ?    8.7348   0.3376      ?      ? 
1 1 1    9   22    9 o   2.2288   0.6938   1.2383   6.2680  -4.6000   9.5235   5.7000   8.3254   1.9906   0.9357   2.4671   1.0247 -0.4765103 1.387697 
1 1 1    9   22   10 o   3.2317   0.7747   14.770   6.0300   10.700   7.9452   20.300   9.2604   2.7878   1.0488   3.6755   1.1406 -0.8876755 1.549491 
1 1 1    9   22   11 o   2.4751   0.9991   7.7000   7.6339   7.7000   7.6339   0.0000   0.0000   2.4751   0.9991  ?   ?       ?      ? 
1 1 1    9   22   12 o   2.0802   0.6533   1.7521   5.2621   0.9000   6.6322   3.2000   8.6450   1.9251   0.8564   2.2353   0.9869 -0.3102301 1.306661 
1 1 1    9   22   13 o   2.5673   0.8826   8.4122   5.4799   0.0000   0.0000   8.4122   5.4799  ?   ?    2.5673   0.8826      ?      ? 
1 1 1    9   22   14 f   1.9806   0.9329  -1.9000   9.5509   0.0000   0.0000  -1.9000   9.5509  ?   ?    1.9806   0.9329      ?      ? 
1 1 1    9   22   15 o   3.3695   1.1016   18.700   8.5474   18.700   8.5474   0.0000   0.0000   3.3695   1.1016  ?   ?       ?      ? 
1 1 1    9   23    1 o   4.2170   0.5951   20.334   4.8408   20.800   6.9735   19.900   6.7252   4.2607   0.8482   4.1732   0.8349 0.8753538E-01 1.190158 
1 1 1    9   23    2 o   13.151   0.2671  177.903   6.9600  171.000   10.454  183.400   9.3280   12.897   0.4053   13.404   0.3479 -0.5076599 0.5341572 
1 1 1    9   23    3 o   8.7086   0.3238   75.686   5.1333   86.200   9.7325   71.633   6.0421   9.0514   0.5376   8.3658   0.3611 0.6855869 0.6476446 
1 1 1    9   23    4 o   10.303   0.2890  111.356   5.3051  105.700   9.9586  113.598   6.2686   10.039   0.4960   10.566   0.2966 -0.5274715 0.5779330 
1 1 1    9   23    5 o   5.1070   0.9227   31.400   9.0777   31.400   9.0777   0.0000   0.0000   5.1070   0.9227  ?   ?       ?      ? 
1 1 1    9   23    6 o   3.7660   0.6406   16.618   4.5394   21.300   8.0073   14.400   5.5104   4.0699   0.9926   3.4622   0.8102 0.6076429 1.281269 
1 1 1    9   23    7 o   3.8872   0.5968   16.729   3.9501   23.400   8.2661   14.755   4.4967   4.1915   1.0000   3.5830   0.6515 0.6085362 1.193521 
1 1 1    9   23    8 o   2.9392   1.0204   12.300   7.3320   0.0000   0.0000   12.300   7.3320  ?   ?    2.9392   1.0204      ?      ? 
1 1 1    9   23    9 o   5.1040   0.5654   30.625   5.5161   41.200   8.8474   23.900   7.0552   5.8610   0.7548   4.3470   0.8419 1.514064 1.130710 
1 1 1    9   23   10 o   2.4066   0.9725   6.6000   7.2417   6.6000   7.2417   0.0000   0.0000   2.4066   0.9725  ?   ?       ?      ? 
1 1 1    9   23   11 o   2.9739   0.6980   12.500   5.7737   18.600   7.2723   2.1000   9.4960   3.7188   0.9683   2.2291   1.0055 1.489775 1.395910 
1 1 1    9   23   12 o   3.7769   0.7597   23.195   6.7327   29.300   8.6122   13.600   10.797   4.6594   0.9562   2.8944   1.1808 1.764991 1.519464 
1 1 1    9   23   13 f   1.9938   0.6553  -0.4514   5.9970   4.6000   9.9869  -3.3000   7.4997   2.2666   1.0260   1.7211   0.8155 0.5454631 1.310587 
1 1 1    9   24    0 o   9.6419   0.4707   96.600   9.0282   96.600   9.0282   0.0000   0.0000   9.6419   0.4707   9.6419   0.4707 -0.000000 0.000000 
1 1 1    9   24    2 o   8.8443   0.3136   76.213   4.8053   97.300   10.064   69.986   5.4690   9.4613   0.5319   8.2272   0.3324 1.234025 0.6271705 
1 1 1    9   24    3 o   3.8240   0.6790   18.897   5.0598   22.800   8.3123   16.600   6.3773   4.0696   1.0225   3.5784   0.8937 0.4911823 1.358071 
1 1 1    9   24    4 o   3.7049   0.6392   18.590   4.3828   16.400   8.8922   19.292   5.0371   3.2701   1.1243   4.1396   0.6084 -0.8695078 1.278398 
1 1 1    9   24    5 o   5.4373   0.4839   34.377   4.4708   34.000   8.8827   34.505   5.1740   5.2039   0.8535   5.6708   0.4562 -0.4669037 0.9677425 
1 1 1    9   24    6 o   2.1041   0.6491   1.8548   5.0880   7.4000   8.2122  -1.6000   6.4820   2.4702   1.0212   1.7381   0.8016 0.7321545 1.298267 
1 1 1    9   24    7 o   6.5432   0.3955   44.994   5.1763   0.0000   0.0000   44.994   5.1763  ?   ?    6.5432   0.3955      ?      ? 
1 1 1    9   24    8 o   3.7061   1.1900   21.300   10.001   21.300   10.001   0.0000   0.0000   3.7061   1.1900  ?   ?       ?      ? 
1 1 1    9   24    9 f   1.8322   0.5933  -1.6211   4.7869   2.2000   7.6312  -4.1000   6.1465   2.0919   0.9252   1.5724   0.7430 0.5194981 1.186620 
1 1 1    9   24   11 o   2.5898   1.0513   10.100   8.5054   10.100   8.5054   0.0000   0.0000   2.5898   1.0513  ?   ?       ?      ? 
1 1 1    9   25    2 o   2.1643   0.9173   3.9000   6.8807   0.0000   0.0000   3.9000   6.8807  ?   ?    2.1643   0.9173      ?      ? 
1 1 1    9   25    3 o   3.7832   0.6066   19.006   3.9920   15.800   8.3709   19.950   4.5418   3.2879   1.0909   4.2786   0.5308 -0.9906411 1.213191 
1 1 1    9   25    4 o   3.8546   0.5977   16.547   4.6079   0.0000   0.0000   16.547   4.6079  ?   ?    3.8546   0.5977      ?      ? 
1 1 1    9   25    5 o   3.8355   0.6275   16.576   4.8139   0.0000   0.0000   16.576   4.8139  ?   ?    3.8355   0.6275      ?      ? 
1 1 1    9   25    6 f   6.0474   0.4624   38.714   4.8993   49.000   9.9827   35.450   5.6231   6.3698   0.7836   5.7251   0.4911 0.6447053 0.9247724 
1 1 1    9   25    7 o   3.8994   0.6128   23.702   4.5034   12.100   9.2417   27.315   5.1571   2.8123   1.1112   4.9866   0.5171 -2.174353 1.225582 
1 1 1    9   25    8 o   6.9473   0.4036   52.420   5.4443   64.400   9.1255   45.800   6.7838   7.4808   0.6099   6.4138   0.5288 1.066982 0.8072690 
1 1 1    9   25    9 o   2.5764   0.7423   7.9285   6.4960   18.400   9.8265  -0.2000   8.6576   3.1997   1.1732   1.9530   0.9096 1.246679 1.484533 
1 1 1    9   26    0 o   4.5919   1.2843   18.900   8.2064   18.900   8.2064   0.0000   0.0000   4.5919   1.2843   4.5919   1.2843 -0.000000 0.000000 
1 1 1    9   26    1 f   9.2477   0.5343   94.700   9.8828   94.700   9.8828   0.0000   0.0000   9.2477   0.5343  ?   ?       ?      ? 
1 1 1    9   26    2 o   2.7830   0.7175   10.403   5.2298   16.800   8.3662   6.3000   6.7003   3.2716   1.0909   2.2943   0.9325 0.9773917 1.435089 
1 1 1    9   26    3 o   3.9273   0.6186   19.820   4.2013   21.600   8.6633   19.273   4.8041   3.7329   1.0914   4.1217   0.5828 -0.3887284 1.237290 
1 1 1    9   26    4 o   4.2541   0.6580   24.461   4.5746   25.500   10.173   24.197   5.1217   3.8701   1.1946   4.6382   0.5521 -0.7681611 1.316009 
1 1 1    9   26    5 o   8.1096   0.3455   68.369   4.9920   81.800   9.8392   63.714   5.7930   8.4618   0.5814   7.7575   0.3734 0.7043142 0.6909620 
1 1 1    9   26    6 o   2.4563   0.6870   8.4925   4.8506   7.7000   9.1748   8.8000   5.7145   2.4039   1.0397   2.5088   0.8982 -0.1048851 1.373931 
1 1 1   10    0    0 o   23.313   0.7671  545.900   35.680   0.0000   0.0000  545.900   35.680   23.313   0.7671   23.313   0.7671 -0.000000 0.000000 
1 1 1   10    0    1 o   14.295   0.3472  204.319   9.2683  208.000   16.334  202.571   11.256   14.379   0.5700   14.212   0.3967 -0.000000 0.000000 
1 1 1   10    0    2 o   3.0435   0.4723   7.1657   1.9992   7.9000   2.8991   6.5000   2.7605   3.1768   0.6437   2.9102   0.6913 -0.000000 0.000000 
1 1 1   10    0    3 f   28.931   0.8951  842.800   51.680   0.0000   0.0000  842.800   51.680   28.931   0.8951   28.931   0.8951 -0.000000 0.000000 
1 1 1   10    0    4 o   21.132   0.5106  449.691   21.515  454.000   30.116  445.200   30.746   21.238   0.7108   21.026   0.7332 -0.000000 0.000000 
1 1 1   10    0    5 o   3.7543   0.6227   11.300   3.5411   0.0000   0.0000   11.300   3.5411   3.7543   0.6227   3.7543   0.6227 -0.000000 0.000000 
1 1 1   10    0    6 o   12.373   0.3144  154.151   7.7473  153.000   11.219  155.200   10.711   12.326   0.4565   12.419   0.4324 -0.000000 0.000000 
1 1 1   10    0    7 o   13.062   0.3169  172.283   8.2419  171.700   12.022  172.800   11.321   13.037   0.4624   13.087   0.4336 -0.000000 0.000000 
1 1 1   10    0    8 o   6.2983   0.4970   51.000   6.1705   0.0000   0.0000   51.000   6.1705   6.2983   0.4970   6.2983   0.4970 -0.000000 0.000000 
1 1 1   10    0    9 o   0.0000   0.5335   18.600   4.3529   0.0000   0.0000   18.600   4.3529   0.0000   0.5335   0.0000   0.5335 -0.000000 0.000000 
1 1 1   10    0   10 o   7.9571   0.3495   67.724   5.4187   55.600   7.7365   79.400   7.5919   7.1962   0.5447   8.7181   0.4379 -0.000000 0.000000 
1 1 1   10    0   11 o   3.6647   0.4747   9.3993   2.2537   13.800   4.7144   8.0958   2.5658   4.1552   0.7825   3.1743   0.5376 -0.000000 0.000000 
1 1 1   10    0   12 o   2.6047   0.5829   4.9802   2.1617   4.8000   4.3372   5.0398   2.4934   2.6291   0.9319   2.5803   0.7004 -0.000000 0.000000 
1 1 1   10    0   13 o   3.3818   0.5047   9.3655   2.2409   8.3000   4.0225   9.8451   2.6985   3.2979   0.8857   3.4657   0.4841 -0.000000 0.000000 
1 1 1   10    0   14 o   1.8077   0.8154   0.2000   4.8111   0.0000   0.0000   0.2000   4.8111   1.8077   0.8154   1.8077   0.8154 -0.000000 0.000000 
1 1 1   10    0   15 o   1.7131   0.5298   0.6917   2.3964   0.2142   2.7998   2.0000   4.6341   1.3970   0.6262   2.0292   0.8547 -0.000000 0.000000 
1 1 1   10    0   16 o   2.9450   0.6052   7.7008   2.9260   9.3619   3.4684   3.6000   5.4494   3.4351   0.7183   2.4549   0.9743 -0.000000 0.000000 
1 1 1   10    0   17 o   3.5628   0.6430   9.0454   3.1293   6.5463   3.8652   13.800   5.3313   2.9502   0.8991   4.1753   0.9195 -0.000000 0.000000 
1 1 1   10    0   18 o   2.8069   0.7082   5.0017   3.2808   3.8787   3.8837   7.8000   6.1309   2.3733   0.8683   3.2405   1.1191 -0.000000 0.000000 
1 1 1   10    0   19 o   2.0430   0.5814   2.4184   2.9224  -1.0000   5.0362   4.1538   3.5883   1.6799   0.7942   2.4061   0.8493 -0.000000 0.000000 
1 1 1   10    0   20 o   3.3640   0.7814   8.5650   4.1693   10.100   6.0771   7.2000   5.7306   3.6165   1.1296   3.1116   1.0800 -0.000000 0.000000 
1 1 1   10    0   22 o   3.2408   0.6164   8.8610   3.4286   13.622   4.7112   3.5000   4.9991   4.1044   0.8005   2.3772   0.9376 -0.000000 0.000000 
1 1 1   10    0   23 o   2.3822   0.6601   4.0404   3.5501   5.5188   4.3775   1.2000   6.0679   2.6895   0.9411   2.0748   0.9258 -0.000000 0.000000 
1 1 1   10    0   24 o   3.4754   0.6167   11.284   5.4089   25.400   7.2441  -6.5000   8.1310   5.3723   0.8897   1.5785   0.8542 -0.000000 0.000000 
1 1 1   10    0   25 o   2.4692   0.6467   5.1100   3.6153  -1.0000   6.3341   8.0622   4.4029   1.7904   0.8671   3.1479   0.9596 -0.000000 0.000000 
1 1 1   10    0   26 o   2.6334   0.8759   5.6503   3.6849   0.0000   0.0000   5.6503   3.6849   2.6334   0.8759   2.6334   0.8759 -0.000000 0.000000 
1 1 1   10    1    0 o   14.345   0.3473  204.568   9.3930  213.200   16.331  200.300   11.482   14.559   0.5628   14.130   0.4071 -0.000000 0.000000 
1 1 1   10    1    1 o   14.151   0.3302  197.021   7.9487  193.869   9.0657  207.500   16.530   13.917   0.3257   14.384   0.5746 -0.4670811 0.6604615 
1 1 1   10    1    2 o   30.563   0.4721  937.511   28.841  924.508   40.068  951.493   41.548   30.345   0.6602   30.782   0.6749 -0.4369068 0.9441169 
1 1 1   10    1    3 o   12.316   0.2675  151.872   6.5884  153.836   9.4110  149.985   9.2265   12.394   0.3797   12.238   0.3770 0.1559620 0.5350317 
1 1 1   10    1    4 f   26.974   0.4307  731.023   23.233  729.596   32.524  732.509   33.198   26.948   0.6035   26.999   0.6148 -0.5137062E-01 0.8614737 
1 1 1   10    1    5 o   8.0514   0.2359   64.930   3.7981   62.948   5.3221   66.987   5.4220   7.9261   0.3357   8.1766   0.3316 -0.2505116 0.4718513 
1 1 1   10    1    6 o   8.2504   0.2141   68.019   3.5261   74.157   5.1494   62.600   4.8386   8.5998   0.2994   7.9009   0.3062 0.6989689 0.4282458 
1 1 1   10    1    7 o   13.408   0.2262  180.864   6.0559  183.884   8.8450  178.199   8.3089   13.511   0.3273   13.305   0.3122 0.2061415 0.4523724 
1 1 1   10    1    8 o   8.8525   0.1936   61.894   3.4278   61.950   4.8721   61.840   4.8237   8.8650   0.2748   8.8401   0.2728 0.2481842E-01 0.3872293 
1 1 1   10    1    9 o   7.4991   0.2732   56.385   3.8762   59.952   4.8393   50.000   6.4743   7.8053   0.3100   7.1929   0.4501 0.6124167 0.5464886 
1 1 1   10    1   10 o   1.8813   0.4023   4.0131   2.0999  -2.4000   3.8460   6.7368   2.5064   1.3087   0.6084   2.4538   0.5265 -1.145116 0.8045760 
1 1 1   10    1   11 o   5.5125   0.1940   30.502   2.1343   33.472   3.0730   27.735   2.9665   5.7723   0.2662   5.2528   0.2824 0.5194507 0.3880571 
1 1 1   10    1   12 o   3.4965   0.2706   12.743   1.7840   13.800   2.2389   10.904   2.9525   3.7068   0.3020   3.2863   0.4492 0.4204569 0.5412938 
1 1 1   10    1   13 o   2.2437   0.3529   5.2091   1.5995   7.1610   2.3093   3.4091   2.2176   2.6616   0.4338   1.8257   0.5567 0.8358394 0.7058124 
1 1 1   10    1   14 o   1.3547   0.4018   0.4781   1.8256   1.5022   2.1358  -2.3000   3.5177   1.4171   0.5412   1.2923   0.5940 0.1247827 0.8036207 
1 1 1   10    1   15 o   2.6992   0.3431   7.8906   1.7807   6.0037   2.5301   9.7428   2.5067   2.3319   0.5512   3.0665   0.4087 -0.7345841 0.6862149 
1 1 1   10    1   16 o   1.6748   0.4629   2.1089   1.9648   0.2000   4.5834   2.5387   2.1748   1.7245   0.7402   1.6252   0.5561 0.9926236E-01 0.9258777 
1 1 1   10    1   17 o   2.2657   0.4703   4.6849   2.2488   2.9080   2.7575   8.2134   3.8859   1.7752   0.6252   2.7561   0.7028 -0.9808158 0.9406208 
1 1 1   10    1   18 o   2.1638   0.4002   5.0200   1.7906   6.4223   2.5294   3.6111   2.5352   2.4518   0.5312   1.8758   0.5988 0.5760593 0.8004647 
1 1 1   10    1   19 o   3.1118   0.3878   10.526   2.1847   9.3775   3.7753   11.104   2.6787   2.9269   0.6606   3.2967   0.4063 -0.3698368 0.7755406 
1 1 1   10    1   20 o   2.7412   0.5116   8.3755   2.8875   9.9669   3.9408   6.5309   4.2429   3.0209   0.6698   2.4615   0.7734 0.5593793 1.023151 
1 1 1   10    1   21 o   2.2215   0.4603   5.2702   2.1851   5.9468   3.1295   4.6267   3.0523   2.3445   0.6465   2.0984   0.6554 0.2460480 0.9206312 
1 1 1   10    1   22 o   2.5983   0.4465   7.4107   2.3012   7.9924   3.2264   6.8083   3.2831   2.7071   0.6105   2.4895   0.6517 0.2176249 0.8929983 
1 1 1   10    1   23 o   2.6527   0.5681   8.9762   3.3446   4.0000   6.8754   10.519   3.8281   2.2552   0.9335   3.0502   0.6475 -0.7949238 1.136140 
1 1 1   10    1   24 o   2.3527   0.5486   6.2938   3.9880  -5.4000   6.9260   12.094   4.8778   1.6030   0.7663   3.1025   0.7854 -1.499522 1.097270 
1 1 1   10    1   25 o   2.6542   0.6308   7.4328   3.7050   14.500   7.0454   4.7314   4.3559   3.2327   0.9935   2.0756   0.7774 1.157108 1.261518 
1 1 1   10    1   26 o   2.1877   0.5399   5.7811   2.9041   7.8206   4.4917   4.3162   3.8067   2.4356   0.7987   1.9398   0.7267 0.4958249 1.079806 
1 1 1   10    2    0 o   35.797   0.7673  1292.77   54.764  1350.40   77.102  1234.10   77.798   36.613   1.0549   34.981   1.1146 -0.000000 0.000000 
1 1 1   10    2    1 o   16.299   0.2769  265.808   8.8399  264.964   11.393  267.085   14.012   16.268   0.3502   16.329   0.4291 -0.6035423E-01 0.5538109 
1 1 1   10    2    2 o   27.823   0.5378  779.768   28.117  782.119   34.357  775.000   48.927   27.914   0.6154   27.733   0.8821 0.1817493 1.075570 
1 1 1   10    2    3 o   18.896   0.3083  356.315   11.293  351.685   14.263  364.094   18.487   18.737   0.3806   19.055   0.4851 -0.3176575 0.6165718 
1 1 1   10    2    4 o   11.042   0.2985  123.296   5.6662  124.349   6.5336  120.100   11.380   11.145   0.2931   10.938   0.5202 0.2060928 0.5970939 
1 1 1   10    2    5 o   7.7504   0.2373   60.200   3.6767   62.659   5.2270   57.792   5.1728   7.9073   0.3305   7.5935   0.3406 0.3138533 0.4746113 
1 1 1   10    2    6 f   22.061   0.2586  488.374   11.402  476.561   15.741  501.416   16.539   21.782   0.3613   22.340   0.3702 -0.5583229 0.5172887 
1 1 1   10    2    7 o   14.211   0.2270  202.554   6.4153  215.870   9.7195  192.275   8.5397   14.617   0.3325   13.805   0.3093 0.8124485 0.4540981 
1 1 1   10    2    8 o   11.900   0.2154  133.946   5.1239  137.168   7.4113  130.996   7.0919   12.043   0.3077   11.756   0.3016 0.2872334 0.4308710 
1 1 1   10    2    9 o   5.5746   0.2412   30.480   2.6840   32.156   3.7564   28.733   3.8365   5.7268   0.3280   5.4223   0.3538 0.3045216 0.4824023 
1 1 1   10    2   10 f   6.2918   0.2364   40.233   2.9661   36.411   4.0532   44.639   4.3521   5.9695   0.3395   6.6140   0.3290 -0.6444645 0.4727536 
1 1 1   10    2   11 f   1.9128   0.3941   3.8419   1.5798   4.1335   1.9872   3.3410   2.6043   1.9802   0.5013   1.8454   0.6083 0.1348250 0.7882545 
1 1 1   10    2   12 o   2.3261   0.3931   5.6873   1.8332   4.0859   2.5501   7.3998   2.6371   1.9923   0.5947   2.6599   0.5143 -0.6675991 0.7862498 
1 1 1   10    2   13 o   3.5780   0.3029   13.031   1.9725   13.155   2.3529   12.739   3.6179   3.6152   0.3254   3.5409   0.5109 0.7436824E-01 0.6057158 
1 1 1   10    2   14 o   2.8647   0.3004   8.4259   1.7167   8.6860   2.3704   8.1390   2.4897   2.9142   0.4067   2.8152   0.4422 0.9894896E-01 0.6007647 
1 1 1   10    2   15 o   2.7891   0.3688   8.2425   1.9469   8.7912   3.2179   7.9256   2.4452   2.8192   0.5897   2.7590   0.4431 0.6026793E-01 0.7376118 
1 1 1   10    2   16 o   2.3678   0.3318   5.9121   1.5146   6.3716   2.1959   5.4952   2.0917   2.4585   0.4636   2.2770   0.4747 0.1815085 0.6635147 
1 1 1   10    2   17 f   1.8596   0.3821   3.4236   1.9149  -1.8791   3.1994   6.3835   2.3903   1.2620   0.5749   2.4571   0.5033 -1.195138 0.7641268 
1 1 1   10    2   18 o   2.3117   0.4563   6.0313   2.0858   6.6493   2.4168   4.2274   4.1291   2.5022   0.5004   2.1213   0.7631 0.3809066 0.9125242 
1 1 1   10    2   19 o   2.3478   0.5843   3.3320   3.2802   0.6769   3.8259   10.700   6.3733   1.6291   0.6869   3.0665   0.9454 -1.437340 1.168553 
1 1 1   10    2   20 o   2.3940   0.5044   6.2569   2.7435   3.4155   4.1590   8.4458   3.6504   2.0088   0.7581   2.7793   0.6655 -0.7704959 1.008793 
1 1 1   10    2   21 o   1.6789   0.4813   0.6190   2.5200   3.6136   4.1786  -1.0927   3.1592   2.0410   0.7620   1.3167   0.5880 0.7243078 0.9625056 
1 1 1   10    2   22 o   2.0983   0.5994   1.1087   3.4039  -0.7400   3.8650   7.5000   7.1864   1.4922   0.6593   2.7043   1.0013 -1.212132 1.198869 
1 1 1   10    2   23 o   2.1215   0.5368   3.0606   2.7369   0.9128   3.1846   9.1295   5.3532   1.5011   0.6294   2.7419   0.8696 -1.240835 1.073518 
1 1 1   10    2   24 o   2.4939   0.4968   7.5167   2.6148   9.0410   3.7631   6.0936   3.6359   2.7396   0.6878   2.2481   0.7171 0.4915104 0.9936149 
1 1 1   10    2   25 o   1.6969   0.5024   1.8440   2.8193  -1.6000   5.5536   3.0398   3.2723   1.6294   0.7480   1.7643   0.6709 -0.1349478 1.004780 
1 1 1   10    2   26 o   2.5024   0.4992   7.7130   2.6398   5.8767   3.5385   10.017   3.9640   2.1734   0.7087   2.8314   0.7032 -0.6580436 0.9983795 
1 1 1   10    3    0 o   2.6040   0.4291   5.3123   1.7227   2.7000   2.3406   8.4000   2.5447   1.9773   0.6891   3.2307   0.5114 -0.000000 0.000000 
1 1 1   10    3    1 o   18.902   0.3291  358.084   12.442  355.150   17.472  361.103   17.724   18.824   0.4641   18.981   0.4669 -0.1568356 0.6582959 
1 1 1   10    3    2 o   24.297   0.3594  592.464   17.118  593.843   22.136  590.414   26.998   24.340   0.4547   24.255   0.5565 0.8492470E-01 0.7187015 
1 1 1   10    3    3 f   9.4688   0.2752   88.380   4.4808   87.022   5.1372   92.700   9.1614   9.3239   0.2755   9.6137   0.4765 -0.2897787 0.5503830 
1 1 1   10    3    4 o   31.738   0.6217  1006.49   35.754  987.847   42.228  1053.70   67.196   31.310   0.6744   32.166   1.0445 -0.8558025 1.243302 
1 1 1   10    3    5 o   10.421   0.1932  108.437   3.9252  107.240   5.0065  110.347   6.3234   10.348   0.2419   10.493   0.3013 -0.1446857 0.3864023 
1 1 1   10    3    6 o   14.993   0.2286  225.293   6.8448  235.361   10.028  216.512   9.3656   15.305   0.3276   14.681   0.3190 0.6238041 0.4572555 
1 1 1   10    3    7 o   6.4289   0.2197   42.127   2.8239   43.898   4.0324   40.423   3.9560   6.5628   0.3072   6.2949   0.3142 0.2678442 0.4394492 
1 1 1   10    3    8 o   8.0153   0.2157   63.025   3.4568   65.105   4.8757   60.922   4.9016   8.1453   0.2993   7.8852   0.3108 0.2601137 0.4314873 
1 1 1   10    3    9 o   6.6949   0.2324   43.627   3.1107   44.036   4.3626   43.204   4.4368   6.7244   0.3244   6.6653   0.3328 0.5905247E-01 0.4647554 
1 1 1   10    3   10 o   2.2031   0.4150   5.4855   1.6294   5.8912   1.7881   3.5000   3.9561   2.4075   0.3714   1.9986   0.7424 0.4088728 0.8300608 
1 1 1   10    3   11 o   2.0022   0.6066   4.1207   2.6389   0.0000   0.0000   4.1207   2.6389  ?   ?    2.0022   0.6066      ?      ? 
1 1 1   10    3   12 o   3.1482   0.2796   9.3819   1.6687   8.2416   2.0115   11.899   2.9884   2.8624   0.3514   3.4340   0.4351 -0.5716231 0.5592714 
1 1 1   10    3   13 o   2.2467   0.3989   5.2546   1.7333   5.0021   2.1567   5.7152   2.9126   2.1746   0.5055   2.3189   0.6172 -0.1442561 0.7977406 
1 1 1   10    3   14 o   2.2531   0.4286   5.5452   1.9949   6.6707   2.8515   4.4661   2.7920   2.4682   0.5863   2.0380   0.6253 0.4301710 0.8571921 
1 1 1   10    3   15 o   1.9282   0.4815   3.4253   1.8936   3.2895   2.0755   4.1000   4.6252   1.7563   0.5392   2.1000   0.7978 -0.3437160 0.9629104 
1 1 1   10    3   16 o   1.7501   0.4837   1.4697   2.6941   4.0753   3.5231  -2.2000   4.1810   2.0485   0.7075   1.4516   0.6598 0.5968472 0.9673948 
1 1 1   10    3   17 o   2.7611   0.4411   8.3180   2.4407   5.8336   3.6679   10.292   3.2697   2.3509   0.7158   3.1713   0.5155 -0.8204632 0.8821339 
1 1 1   10    3   18 o   1.7978   0.4672   2.4017   2.4531   4.7609   3.1556  -1.2014   3.8998   2.1274   0.6668   1.4681   0.6547 0.6593457 0.9344240 
1 1 1   10    3   19 o   2.5934   0.4476   9.0499   2.6577  -1.5000   5.5782   12.148   3.0229   1.7444   0.7800   3.4424   0.4391 -1.697941 0.8951296 
1 1 1   10    3   20 f   2.2805   0.4283   5.4843   2.0453   3.6115   2.7850   7.6767   3.0133   1.8923   0.6293   2.6687   0.5810 -0.7764781 0.8565269 
1 1 1   10    3   21 o   1.8769   0.4954   2.5949   2.4734   1.3750   3.1357   4.6040   4.0242   1.5908   0.6409   2.1630   0.7556 -0.5722436 0.9908561 
1 1 1   10    3   22 o   2.0491   0.5027   4.1737   2.5093   3.5770   3.3648   4.9214   3.7665   1.9280   0.6893   2.1702   0.7319 -0.2421609 1.005441 
1 1 1   10    3   23 o   2.0989   0.4919   5.1108   2.4539   6.1572   2.8966   2.4508   4.6183   2.3263   0.6137   1.8715   0.7689 0.4547606 0.9838018 
1 1 1   10    3   24 o   2.7087   0.6096   9.3294   3.6022   8.7573   4.4620   10.400   6.1041   2.6405   0.7863   2.7770   0.9318 -0.1365416 1.219229 
1 1 1   10    3   25 o   2.0084   0.4951   4.5876   2.5466   5.9902   3.3302   2.6123   3.9520   2.2422   0.6819   1.7745   0.7179 0.4677221 0.9901786 
1 1 1   10    3   26 o   2.1460   0.6329   4.3905   3.6898   8.4000   8.5877   3.4827   4.0863   2.4439   1.0297   1.8480   0.7361 0.5959582 1.265732 
1 1 1   10    4    0 o   10.073   0.3449  102.324   6.9088  105.600   9.8102   99.100   9.7313   10.235   0.4817   9.9107   0.4937 -0.000000 0.000000 
1 1 1   10    4    1 o   6.2708   0.2659   40.446   3.1605   43.050   3.9635   35.900   5.2374   6.5574   0.3022   5.9843   0.4376 0.5731039 0.5318161 
1 1 1   10    4    2 o   12.870   0.2637  165.819   6.7824  168.800   9.8357  163.117   9.3650   12.979   0.3789   12.760   0.3670 0.2195663 0.5274768 
1 1 1   10    4    3 o   18.052   0.2885  327.568   10.265  331.439   13.469  322.203   15.856   18.184   0.3704   17.920   0.4424 0.2639999 0.5769576 
1 1 1   10    4    4 o   7.4376   0.2951   55.422   4.3898   55.422   4.3898   0.0000   0.0000   7.4376   0.2951  ?   ?       ?      ? 
1 1 1   10    4    5 o   19.770   0.2141  393.580   8.4218  408.894   11.477  375.716   12.396   20.192   0.2842   19.348   0.3203 0.8440933 0.4282478 
1 1 1   10    4    6 o   8.1963   0.2147   67.688   3.5192   67.914   4.9200   67.450   5.0356   8.2111   0.2996   8.1814   0.3077 0.2970695E-01 0.4294949 
1 1 1   10    4    7 o   9.0646   0.2198   56.115   3.7754   60.400   6.7337   54.151   4.5595   9.7565   0.3451   8.3726   0.2723 1.383858 0.4395729 
1 1 1   10    4    8 o   6.8353   0.2268   45.908   3.0999   47.168   4.4288   44.698   4.3405   6.9269   0.3197   6.7438   0.3218 0.1830320 0.4536065 
1 1 1   10    4    9 o   3.9752   0.3053   21.223   2.4259   20.531   3.4166   21.926   3.4452   3.8932   0.4388   4.0572   0.4246 -0.1640627 0.6105704 
1 1 1   10    4   10 o   5.4690   0.2324   30.692   2.4087   31.904   2.9992   28.490   4.0426   5.6320   0.2663   5.3060   0.3809 0.3259788 0.4647803 
1 1 1   10    4   11 o   3.1395   0.2673   10.218   1.6064   11.121   2.0549   8.7990   2.5761   3.3268   0.3088   2.9521   0.4363 0.3746750 0.5345614 
1 1 1   10    4   12 o   3.2377   0.3401   11.269   1.9622   9.3840   3.3751   12.231   2.4117   2.9885   0.5856   3.4870   0.3458 -0.4984765 0.6801012 
1 1 1   10    4   13 f   2.7437   0.3925   7.6284   2.1539   7.6284   2.1539   0.0000   0.0000   2.7437   0.3925  ?   ?       ?      ? 
1 1 1   10    4   14 o   3.8387   0.2780   15.789   1.8893   13.747   3.4968   16.631   2.2453   3.6287   0.4818   4.0488   0.2773 -0.4200399 0.5559047 
1 1 1   10    4   15 o   2.2640   0.4128   5.5594   1.9881   3.0685   2.7892   8.1319   2.8345   1.7813   0.6286   2.7466   0.5352 -0.9652686 0.8255980 
1 1 1   10    4   16 o   2.5749   0.4072   7.1338   1.9568   7.3036   2.3981   6.7954   3.3850   2.6382   0.4718   2.5115   0.6638 0.1266603 0.8144361 
1 1 1   10    4   17 o   2.5857   0.4315   7.3636   2.1626   8.1552   2.6503   5.7863   3.7410   2.8275   0.4687   2.3440   0.7246 0.4834456 0.8629315 
1 1 1   10    4   18 o   1.7424   0.4904   1.4333   2.6264  -0.2998   3.5110   3.6355   3.9576   1.4697   0.6394   2.0152   0.7437 -0.5455532 0.9807587 
1 1 1   10    4   19 o   1.7171   0.4713   1.8174   2.0881   1.2317   2.4305   3.4685   4.0807   1.4308   0.5684   2.0033   0.7520 -0.5725498 0.9426490 
1 1 1   10    4   20 o   2.7103   0.4964   9.6806   3.1346   12.771   3.5098  -2.5000   6.9684   3.5215   0.4983   1.8990   0.8586 1.622432 0.9927022 
1 1 1   10    4   21 o   2.3094   0.5273   5.9524   3.1666   8.5789   3.5715  -3.7000   6.8466   2.8073   0.6491   1.8115   0.8312 0.9958067 1.054614 
1 1 1   10    4   22 o   2.0845   0.4970   4.5313   2.5112   3.0531   3.8480   5.6279   3.3142   1.9030   0.7266   2.2660   0.6783 -0.3629464 0.9939815 
1 1 1   10    4   23 o   2.2830   0.5457   5.6868   2.9382   8.1853   4.7114   4.0965   3.7588   2.5889   0.8153   1.9771   0.7255 0.6117281 1.091343 
1 1 1   10    4   24 o   1.6648   0.4745   1.5477   2.4883  -0.3101   3.2532   4.1670   3.8627   1.3588   0.6024   1.9708   0.7332 -0.6119212 0.9489448 
1 1 1   10    4   25 o   2.6327   0.4971   9.1623   2.7429   10.793   3.3002   5.5188   4.9325   3.0867   0.5550   2.1788   0.8248 0.9079294 0.9941369 
1 1 1   10    5    0 o   22.527   0.5213  511.452   23.425  508.200   33.400  514.600   32.863   22.454   0.7456   22.599   0.7288 -0.000000 0.000000 
1 1 1   10    5    1 o   8.8631   0.2272   78.698   4.0276   79.045   5.6959   78.351   5.6959   8.8827   0.3206   8.8435   0.3220 0.3915405E-01 0.4544260 
1 1 1   10    5    2 o   23.253   0.4664  542.973   20.246  551.900   35.871  538.800   24.525   23.358   0.7678   23.149   0.5297 0.2095890 0.9328485 
1 1 1   10    5    3 o   6.4300   0.2022   41.432   2.5997   42.213   3.6751   40.650   3.6779   6.4908   0.2831   6.3692   0.2887 0.1215644 0.4043578 
1 1 1   10    5    4 o   13.583   0.2610  186.719   6.8025  190.247   8.5415  180.600   11.248   13.769   0.3102   13.396   0.4198 0.3727846 0.5219619 
1 1 1   10    5    5 o   5.0912   0.2726   26.294   2.6488   26.566   3.2979   25.800   4.4462   5.1362   0.3210   5.0462   0.4406 0.9001446E-01 0.5451155 
1 1 1   10    5    6 o   5.2997   0.2115   29.972   2.1275   32.001   2.6824   26.533   3.4930   5.5844   0.2402   5.0150   0.3483 0.5693994 0.4230413 
1 1 1   10    5    7 o   2.5627   0.3467   6.5055   1.7122   6.5187   2.4039   6.4919   2.4392   2.5650   0.4864   2.5605   0.4942 0.4543066E-02 0.6934199 
1 1 1   10    5    8 o   2.9297   0.4737   7.8356   2.6267   7.1000   3.2588   9.2000   4.4381   2.7171   0.6141   3.1424   0.7214 -0.4253187 0.9474116 
1 1 1   10    5    9 f   1.9064   0.5906   3.8500   2.4841   0.0000   0.0000   3.8500   2.4841  ?   ?    1.9064   0.5906      ?      ? 
1 1 1   10    5   10 o   9.2302   0.2382   85.781   4.3972   85.991   6.2730   85.579   6.1656   9.2409   0.3394   9.2196   0.3344 0.2123451E-01 0.4764529 
1 1 1   10    5   11 o   5.0803   0.2412   26.149   2.3168   26.572   2.8580   25.340   3.9566   5.1453   0.2777   5.0153   0.3944 0.1299915 0.4824100 
1 1 1   10    5   12 o   5.0705   0.2015   25.610   2.0302   24.003   2.6949   27.718   3.0872   4.8889   0.2756   5.2521   0.2939 -0.3632188 0.4029168 
1 1 1   10    5   13 f   2.7013   0.3084   7.2306   1.6285   6.4635   2.0561   8.5217   2.6676   2.5185   0.4082   2.8841   0.4625 -0.3656733 0.6168523 
1 1 1   10    5   14 o   1.9659   0.4624   4.2944   2.2517   0.7000   4.3038   5.6491   2.6421   1.6774   0.7186   2.2545   0.5820 -0.5771646 0.9247053 
1 1 1   10    5   15 o   2.3830   0.4224   6.1557   1.8357   5.8648   3.6294   6.2558   2.1280   2.3330   0.7124   2.4330   0.4540 -0.1000216 0.8448009 
1 1 1   10    5   16 o   1.5802   0.4712   0.5358   2.4718   0.3000   4.0974   0.6708   3.0992   1.6577   0.7054   1.5027   0.6248 0.1549709 0.9423255 
1 1 1   10    5   17 o   3.2331   0.3011   10.248   1.9076   8.0240   2.4563   13.628   3.0283   2.8059   0.4377   3.6603   0.4137 -0.8544950 0.6022447 
1 1 1   10    5   18 o   2.6211   0.4863   7.6631   2.4912   6.8019   4.3989   8.0697   3.0226   2.5044   0.7876   2.7377   0.5705 -0.2333343 0.9725362 
1 1 1   10    5   19 o   5.1520   0.2241   26.730   2.3014   24.982   3.1074   28.853   3.4252   4.9674   0.3128   5.3367   0.3209 -0.3692989 0.4481243 
1 1 1   10    5   20 o   2.6366   0.4253   7.9374   2.4101   2.8015   3.6454   11.925   3.2122   1.8644   0.7083   3.4089   0.4712 -1.544544 0.8506761 
1 1 1   10    5   21 o   2.8624   0.4681   9.0042   2.5509   9.2355   3.1860   8.5910   4.2578   2.9379   0.5627   2.7870   0.7482 0.1508334 0.9361608 
1 1 1   10    5   22 o   1.6481   0.4631   1.8355   2.2958   0.8388   3.5809   2.5311   2.9914   1.5844   0.6661   1.7117   0.6436 -0.1273551 0.9262207 
1 1 1   10    5   23 o   2.3843   0.5384   6.9887   2.9897   4.9357   4.6438   8.4421   3.9072   2.1226   0.8011   2.6460   0.7194 -0.5233307 1.076700 
1 1 1   10    5   24 o   2.2019   0.4394   5.8640   2.3653   8.9024   3.0262   1.0940   3.7917   2.8087   0.5584   1.5951   0.6787 1.213618 0.8788662 
1 1 1   10    5   25 o   1.8534   0.5242   3.1617   2.7765   2.8079   3.3479   3.9409   4.9689   1.7197   0.6720   1.9871   0.8046 -0.2674549 1.048370 
1 1 1   10    6    0 o   24.649   0.3552  610.479   17.493  607.700   24.870  613.200   24.609   24.593   0.5061   24.706   0.4985 -0.000000 0.000000 
1 1 1   10    6    1 o   2.2840   0.3502   5.3457   1.6007   3.6000   2.2026   7.3000   2.3304   1.8737   0.5510   2.6943   0.4325 -0.8206404 0.7004858 
1 1 1   10    6    2 o   9.7379   0.2480   95.063   4.5431   94.750   5.5477   95.700   7.9164   9.7205   0.2854   9.7553   0.4057 -0.3481960E-01 0.4960464 
1 1 1   10    6    3 o   7.3583   0.2028   54.358   2.9822   56.745   4.2270   51.993   4.2080   7.5197   0.2811   7.1969   0.2923 0.3227720 0.4055389 
1 1 1   10    6    4 o   20.617   0.2967  426.660   11.159  420.319   13.254  442.100   20.683   20.415   0.3246   20.820   0.4967 -0.4047794 0.5933713 
1 1 1   10    6    5 o   11.925   0.1944  147.454   4.5631  149.552   5.9782  144.526   7.0631   12.064   0.2478   11.787   0.2996 0.2773466 0.3887969 
1 1 1   10    6    6 o   12.820   0.2529  161.946   6.2983  170.684   8.1141  148.700   9.9899   13.210   0.3071   12.430   0.4019 0.7804451 0.5057723 
1 1 1   10    6    7 o   10.651   0.1978  111.603   4.0679  110.960   5.1129  112.713   6.7149   10.590   0.2414   10.712   0.3134 -0.1225672 0.3956124 
1 1 1   10    6    8 o   3.5280   0.3987   13.233   2.8130   13.233   2.8130   0.0000   0.0000   3.5280   0.3987  ?   ?       ?      ? 
1 1 1   10    6    9 o   2.3995   0.3475   6.4742   1.3849   6.9193   1.5807   5.0037   2.8731   2.6213   0.3015   2.1777   0.6262 0.4436126 0.6950155 
1 1 1   10    6   10 o   4.1888   0.2430   18.249   1.9034   19.536   2.3607   15.858   3.2177   4.4119   0.2675   3.9656   0.4057 0.4462702 0.4859669 
1 1 1   10    6   11 o   3.2514   0.3374   10.674   2.1805   10.559   2.9198   10.820   3.2786   3.2334   0.4515   3.2694   0.5014 -0.3601718E-01 0.6747353 
1 1 1   10    6   12 o   3.5538   0.4738   14.892   2.1747   15.468   2.3343   11.100   5.9845   3.9199   0.2978   3.1878   0.8995 0.7321320 0.9475043 
1 1 1   10    6   13 o   1.6367   0.3675   2.7947   1.5861  -1.1767   2.9526   4.4057   1.8805   1.2497   0.5625   2.0238   0.4731 -0.7741172 0.7349703 
1 1 1   10    6   14 o   1.6339   0.3941   1.6843   1.5652   5.0383   2.8431   0.2257   1.8750   2.1347   0.6256   1.1332   0.4795 1.001535 0.7881860 
1 1 1   10    6   15 o   1.5381   0.6935  -1.9000   4.5103   0.0000   0.0000  -1.9000   4.5103  ?   ?    1.5381   0.6935      ?      ? 
1 1 1   10    6   16 o   2.6964   0.5346   7.7991   3.0218   6.4478   4.1863   9.2693   4.3665   2.4723   0.7669   2.9206   0.7451 -0.4483230 1.069234 
1 1 1   10    6   17 o   2.7514   0.6051   6.3702   3.0380   12.500   7.1314   5.0112   3.3579   3.3179   0.9954   2.1849   0.6883 1.133061 1.210212 
1 1 1   10    6   18 o   2.2415   0.5639   5.1315   3.1540   6.4595   3.5957   0.7000   6.5681   2.4315   0.7009   2.0516   0.8835 0.3799157 1.127770 
1 1 1   10    6   19 o   2.4159   0.4362   6.6716   2.0504   7.4468   2.4547   4.8824   3.7294   2.6534   0.4802   2.1784   0.7283 0.4749868 0.8724176 
1 1 1   10    6   20 o   2.2673   0.5861   4.9016   3.0909   2.4000   7.1267   5.4812   3.4304   2.2680   0.9456   2.2666   0.6927 0.1331091E-02 1.172159 
1 1 1   10    6   21 f   2.0160   0.4799   3.8897   2.4133   5.9651   3.4043   1.7931   3.4217   2.3424   0.6840   1.6897   0.6734 0.6527170 0.9598538 
1 1 1   10    6   22 o   1.7130   0.5029   1.2056   2.8123   0.1016   3.6594   2.7984   4.3953   1.5119   0.6552   1.9141   0.7631 -0.4021652 1.005824 
1 1 1   10    6   23 o   2.9489   0.4597   10.420   2.8011   5.5844   3.9648   15.238   3.9579   2.1709   0.7505   3.7268   0.5310 -1.555985 0.9193653 
1 1 1   10    6   24 o   2.0667   0.4843   3.3018   2.4630   0.4646   2.9971   9.2035   4.3226   1.3945   0.5986   2.7388   0.7615 -1.344301 0.9686500 
1 1 1   10    6   25 o   2.5772   0.4691   8.3428   2.4761   9.7679   3.2551   6.3856   3.8145   2.8958   0.5822   2.2586   0.7358 0.6372054 0.9382945 
1 1 1   10    7    0 o   8.7791   0.2838   77.908   4.9541   73.100   6.9414   82.900   7.0728   8.4991   0.4105   9.0590   0.3920 -0.000000 0.000000 
1 1 1   10    7    1 o   10.038   0.2469   99.966   4.6259  106.100   8.2836   97.187   5.5764   10.244   0.4043   9.8317   0.2836 0.4124556 0.4938535 
1 1 1   10    7    2 o   8.8093   0.2022   78.213   3.5616   80.263   5.0253   76.145   5.0485   8.9263   0.2815   8.6922   0.2904 0.2340498 0.4044392 
1 1 1   10    7    3 o   12.685   0.2610  162.165   6.0876  157.450   7.2533  173.400   11.197   12.443   0.2915   12.928   0.4331 -0.4852753 0.5220103 
1 1 1   10    7    4 o   13.186   0.1779  131.081   4.6904  135.489   6.7199  126.893   6.5499   13.390   0.2509   12.981   0.2523 0.4089642 0.3558241 
1 1 1   10    7    5 o   7.3679   0.1854   53.918   2.6925   55.842   3.5562   51.332   4.1215   7.5138   0.2366   7.2220   0.2853 0.2917423 0.3707018 
1 1 1   10    7    6 o   7.5491   0.2098   55.683   3.1520   59.911   4.7576   52.375   4.2079   7.8060   0.3047   7.2922   0.2885 0.5138588 0.4196566 
1 1 1   10    7    7 o   10.478   0.2954  127.141   5.2416  129.419   6.0743  120.500   10.372   11.038   0.2752   9.9179   0.5229 1.119662 0.5908800 
1 1 1   10    7    8 o   1.7407   0.4326   2.1199   2.1598   5.0000   2.9314  -1.3000   3.1944   2.1712   0.6349   1.3102   0.5878 0.8609873 0.8652030 
1 1 1   10    7    9 f   2.5389   0.4565   6.9964   2.2318   7.4536   2.6957   6.0000   3.9792   2.6654   0.5243   2.4124   0.7475 0.2530193 0.9130965 
1 1 1   10    7   10 o   5.5076   0.2509   30.603   2.7559   28.528   3.9522   32.568   3.8450   5.3238   0.3712   5.6915   0.3378 -0.3676696 0.5018713 
1 1 1   10    7   11 o   9.1722   0.2051   82.130   3.5430   77.730   4.2847   91.642   6.3001   8.8014   0.2434   9.5431   0.3301 -0.7416277 0.4101287 
1 1 1   10    7   12 f   3.9743   0.3064   16.201   2.4174   16.924   3.2736   15.334   3.5850   4.0779   0.4014   3.8706   0.4631 0.2073166 0.6128394 
1 1 1   10    7   13 o   6.1878   0.1753   38.707   2.1674   40.906   3.1447   36.718   2.9915   6.3550   0.2474   6.0206   0.2484 0.3344059 0.3506225 
1 1 1   10    7   14 o   4.0019   0.3206   16.889   2.4926   14.232   3.8054   18.885   3.2988   3.7031   0.5138   4.3006   0.3835 -0.5974934 0.6411609 
1 1 1   10    7   15 f   2.0048   0.3836   4.0093   1.4864   3.5435   1.7860   5.0589   2.6810   1.8304   0.4814   2.1792   0.5973 -0.3487865 0.7672080 
1 1 1   10    7   16 o   3.0184   0.4833   10.017   2.8564   11.622   3.8677   8.0920   4.2367   3.3065   0.6072   2.7303   0.7519 0.5761707 0.9665225 
1 1 1   10    7   17 o   2.1257   0.4414   5.0328   1.9456   5.6609   2.2821   3.3618   3.7224   2.3007   0.5094   1.9507   0.7210 0.3499391 0.8827870 
1 1 1   10    7   18 o   3.8178   0.2962   14.943   2.2545   16.165   3.1735   13.699   3.2035   3.9797   0.3987   3.6560   0.4381 0.3237615 0.5923802 
1 1 1   10    7   19 o   3.3755   0.3248   11.423   2.1676   9.8240   2.8258   13.709   3.3784   3.0955   0.4564   3.6555   0.4621 -0.5600202 0.6495257 
1 1 1   10    7   20 o   3.2559   0.5275   11.371   3.5476   16.757   5.2054   6.7000   4.8478   3.9959   0.6513   2.5160   0.8300 1.479911 1.055046 
1 1 1   10    7   21 o   2.0862   0.5055   3.4445   2.8478  -0.2384   3.8831   7.7306   4.1892   1.5408   0.6714   2.6317   0.7560 -1.090807 1.011046 
1 1 1   10    7   22 o   1.8882   0.5898  -0.1890   4.1118   3.1000   7.1893  -1.7879   5.0126   2.1994   0.9351   1.5770   0.7189 0.6223388 1.179540 
1 1 1   10    7   23 o   2.2143   0.4795   6.4555   2.7803   8.9396   3.1821  -1.5604   5.7162   2.7844   0.5898   1.6442   0.7563 1.140252 0.9590607 
1 1 1   10    7   24 o   2.4953   0.6307   7.8927   3.7805   8.4994   4.2513   5.6000   8.2649   2.6258   0.7637   2.3647   1.0040 0.2610269 1.261407 
1 1 1   10    7   25 f   1.9527   0.5491   4.0239   3.2345   2.9439   4.5216   5.1557   4.6287   1.8258   0.7565   2.0796   0.7962 -0.2538668 1.098282 
1 1 1   10    8    0 f   9.0823   0.3201  100.857   5.7792  101.100   8.0665  100.600   8.2839   9.1233   0.4445   9.0414   0.4608 -0.000000 0.000000 
1 1 1   10    8    1 o   10.560   0.1725   82.198   3.6427   80.580   5.0934   83.892   5.2118   10.450   0.2437   10.671   0.2442 -0.2205906 0.3450070 
1 1 1   10    8    2 o   5.2542   0.2417   26.066   2.3815   24.500   4.1431   26.838   2.9103   5.2055   0.3980   5.3028   0.2744 -0.9730530E-01 0.4833937 
1 1 1   10    8    3 o   16.390   0.2175  263.038   7.1242  268.599   10.333  258.000   9.8355   16.560   0.3120   16.220   0.3032 0.3394527 0.4350465 
1 1 1   10    8    4 o   7.0861   0.2373   48.843   3.1914   47.956   3.9152   50.600   5.5091   6.9708   0.2808   7.2013   0.3825 -0.2305245 0.4745266 
1 1 1   10    8    5 f   16.245   0.2986  257.518   9.4129  270.278   12.081  237.800   15.017   16.679   0.3622   15.812   0.4749 0.8668995 0.5972044 
1 1 1   10    8    6 o   4.1935   0.2087   18.249   1.7321   18.547   2.3030   17.861   2.6281   4.2440   0.2713   4.1429   0.3172 0.1010804 0.4174007 
1 1 1   10    8    7 o   5.4216   0.2743   31.340   2.5175   32.863   2.9176   26.900   4.9809   5.7147   0.2553   5.1285   0.4856 0.5861721 0.5486141 
1 1 1   10    8    8 o   7.1502   0.2885   52.747   3.8947   55.347   4.8455   48.000   6.5467   7.4168   0.3267   6.8836   0.4755 0.5332384 0.5769178 
1 1 1   10    8    9 o   9.4363   0.2655   91.123   4.8362   95.889   6.1811   83.600   7.7657   9.7689   0.3164   9.1037   0.4265 0.6651955 0.5310346 
1 1 1   10    8   10 o   6.1424   0.2419   37.684   2.9570   32.768   4.0131   43.524   4.3736   5.7062   0.3516   6.5787   0.3324 -0.8724327 0.4838926 
1 1 1   10    8   11 o   6.6647   0.2482   45.011   3.2655   45.683   4.3074   44.103   5.0074   6.7292   0.3201   6.6001   0.3793 0.1291280 0.4963194 
1 1 1   10    8   12 o   2.5805   0.5022   8.2064   2.6029   9.3581   2.8868   3.2000   6.0189   2.9997   0.4812   2.1613   0.8817 0.8384256 1.004457 
1 1 1   10    8   13 o   1.9296   0.4434   4.0721   1.9985   2.3000   3.4725   4.9498   2.4437   1.7384   0.6829   2.1207   0.5657 -0.3823972 0.8868016 
1 1 1   10    8   14 o   3.9766   0.2271   15.885   1.7888   13.057   2.4341   19.207   2.6377   3.5916   0.3389   4.3615   0.3024 -0.7698905 0.4541522 
1 1 1   10    8   15 o   3.4553   0.2753   11.821   1.8294   11.149   2.2654   13.082   3.1019   3.3224   0.3409   3.5882   0.4322 -0.2657921 0.5505104 
1 1 1   10    8   16 o   1.6817   0.5123   0.6090   2.7247  -2.0000   6.0238   1.2801   3.0551   1.7965   0.8064   1.5668   0.6322 0.2296339 1.024687 
1 1 1   10    8   17 o   2.6357   0.3466   7.3381   1.7699   7.7501   2.3779   6.8263   2.6503   2.7508   0.4322   2.5205   0.5419 0.2302976 0.6931180 
1 1 1   10    8   18 o   2.9217   0.3717   9.2769   2.0672   11.274   2.8093   6.9180   3.0528   3.3203   0.4230   2.5231   0.6114 0.7971706 0.7434763 
1 1 1   10    8   19 o   3.0622   0.3954   9.8113   2.3290   6.7297   3.1423   13.568   3.4693   2.4894   0.6305   3.6349   0.4772 -1.145406 0.7907106 
1 1 1   10    8   20 o   2.5796   0.6365   7.2453   3.2638   7.2453   3.2638   0.0000   0.0000   2.5796   0.6365  ?   ?       ?      ? 
1 1 1   10    8   21 o   1.6203   0.4936   0.0436   2.9366   1.4825   4.2224  -1.3044   4.0869   1.7627   0.7308   1.4778   0.6638 0.2849580 0.9872292 
1 1 1   10    8   22 o   1.9402   0.5232   3.1324   2.6796   1.8294   3.2383   5.9615   4.7718   1.6074   0.6500   2.2731   0.8200 -0.6656988 1.046394 
1 1 1   10    8   23 o   2.2457   0.5927   4.8979   4.4489  -6.8000   7.9404   10.250   5.3711   1.6791   0.8074   2.8123   0.8680 -1.133196 1.185429 
1 1 1   10    8   24 f   1.8503   0.5680   2.1036   3.3800   2.5710   3.7535   0.1000   7.7716   1.7426   0.7016   1.9579   0.8936 -0.2153453 1.136069 
1 1 1   10    9    0 o   2.1540   0.7069   3.2000   2.3896   0.0000   0.0000   3.2000   2.3896   2.1540   0.7069   2.1540   0.7069 -0.000000 0.000000 
1 1 1   10    9    1 o   4.1797   0.2589   17.420   2.0324   16.100   3.4855   18.100   2.5017   4.0746   0.4277   4.2847   0.2919 -0.2101007 0.5178363 
1 1 1   10    9    2 o   10.806   0.2031  115.020   4.3882  112.708   6.1775  117.374   6.2346   10.697   0.2887   10.914   0.2856 -0.2173500 0.4061401 
1 1 1   10    9    3 o   6.5576   0.2864   41.178   3.7388   35.700   5.1466   47.300   5.4405   6.1082   0.4213   7.0070   0.3882 -0.8988833 0.5728849 
1 1 1   10    9    4 o   4.4251   0.3241   28.871   2.5996   26.200   4.3778   30.326   3.2308   3.9116   0.5596   4.9386   0.3271 -1.027001 0.6481851 
1 1 1   10    9    5 o   5.8795   0.2508   35.572   2.8181   36.407   3.5284   34.100   4.6834   5.9934   0.2944   5.7656   0.4062 0.2277761 0.5016036 
1 1 1   10    9    6 o   13.381   0.2390  180.478   6.3932  185.362   9.2269  175.968   8.8667   13.554   0.3404   13.208   0.3357 0.3462944 0.4780435 
1 1 1   10    9    7 o   11.235   0.2705  127.931   5.2836  128.663   6.1244  125.800   10.448   11.320   0.2705   11.149   0.4686 0.1712770 0.5410479 
1 1 1   10    9    8 o   6.6386   0.2785   44.254   3.5411   43.899   4.4065   44.900   5.9498   6.6081   0.3334   6.6690   0.4461 -0.6095743E-01 0.5569140 
1 1 1   10    9    9 o   8.4709   0.2804   72.669   4.5112   73.453   5.5858   71.200   7.6500   8.5476   0.3267   8.3943   0.4557 0.1532564 0.5607114 
1 1 1   10    9   10 o   4.7000   0.3856   22.608   3.6203   22.800   5.0147   22.400   5.2318   4.7236   0.5308   4.6764   0.5594 0.4714346E-01 0.7711548 
1 1 1   10    9   11 f   4.7272   0.2982   23.132   2.7873   26.661   3.9059   19.469   3.9789   5.1087   0.3823   4.3457   0.4578 0.7630134 0.5964189 
1 1 1   10    9   12 o   4.9137   0.2848   24.844   2.7899   23.064   3.7692   27.002   4.1492   4.7216   0.3991   5.1058   0.4063 -0.3841939 0.5695698 
1 1 1   10    9   13 o   4.6500   0.2933   21.633   2.6895   24.894   4.2573   19.468   3.4694   4.9313   0.4317   4.3687   0.3971 0.5626664 0.5865173 
1 1 1   10    9   14 o   3.1955   0.3942   11.168   2.3634   14.931   3.2687   7.0453   3.4212   3.8334   0.4264   2.5577   0.6632 1.275662 0.7884576 
1 1 1   10    9   15 o   6.8085   0.2358   44.125   2.9412   40.503   3.4559   53.644   5.6019   6.3425   0.2724   7.2746   0.3850 -0.9320874 0.4716724 
1 1 1   10    9   16 o   3.8267   0.3134   15.017   2.3361   15.110   2.9905   14.871   3.7417   3.8523   0.3881   3.8012   0.4922 0.5111313E-01 0.6268085 
1 1 1   10    9   17 o   3.0781   0.3093   9.7226   1.9007   10.312   2.6809   9.1273   2.6951   3.1745   0.4223   2.9817   0.4519 0.1927943 0.6185121 
1 1 1   10    9   18 o   1.8902   0.5377   2.7260   2.2482  -2.8000   7.8452   3.2204   2.3467   2.0017   0.9074   1.7787   0.5770 0.2230470 1.075338 
1 1 1   10    9   19 o   1.9830   0.6030   0.9870   4.0043   2.2923   4.5995  -3.1000   8.1386   1.9358   0.7776   2.0302   0.9219 -0.9444344E-01 1.205990 
1 1 1   10    9   20 o   2.3383   0.5632   5.3696   3.0410   4.4290   3.7620   7.1429   5.1658   2.1039   0.7309   2.5727   0.8572 -0.4687512 1.126442 
1 1 1   10    9   21 o   1.8386   0.5374   1.3234   3.4015  -1.9354   4.9801   4.1733   4.6571   1.5761   0.7178   2.1012   0.8000 -0.5250269 1.074796 
1 1 1   10    9   22 o   2.5348   0.6728   8.1315   4.6422   10.600   6.9185   6.1101   6.2608   2.7678   0.9886   2.3017   0.9129 0.4660914 1.345633 
1 1 1   10    9   23 o   1.6003   0.4865  -0.3301   2.9717  -3.5000   4.0231   3.4767   4.4087   1.2685   0.5999   1.9320   0.7662 -0.6635382 0.9730879 
1 1 1   10    9   24 f   2.9609   0.5447   8.8095   3.8099   1.4816   4.7279   22.380   6.4340   1.7197   0.7450   4.2021   0.7947 -2.482374 1.089325 
1 1 1   10   10    0 o   6.1905   0.3111   40.427   3.8028   41.200   5.2889   39.600   5.4718   6.2620   0.4269   6.1191   0.4528 -0.000000 0.000000 
1 1 1   10   10    1 o   3.8070   0.2295   14.988   1.7467   14.729   2.4384   15.262   2.5032   3.7737   0.3231   3.8402   0.3259 -0.6652308E-01 0.4589105 
1 1 1   10   10    2 o   1.8303   0.3596   3.3869   1.3170   2.7602   1.6218   4.6000   2.2565   1.6102   0.4727   2.0505   0.5420 -0.4402794 0.7191502 
1 1 1   10   10    3 o   9.4856   0.2242   91.000   4.2515   87.693   5.9228   94.515   6.1065   9.3076   0.3182   9.6637   0.3160 -0.3560715 0.4483941 
1 1 1   10   10    4 o   8.2834   0.2649   68.324   4.1030   72.500   7.3182   66.410   4.9550   8.4489   0.4331   8.1178   0.3052 0.3311605 0.5298151 
1 1 1   10   10    5 o   5.7939   0.2139   33.735   2.4762   35.794   3.5475   31.779   3.4580   5.9667   0.2973   5.6210   0.3076 0.3457055 0.4277631 
1 1 1   10   10    6 o   5.5236   0.3026   30.443   3.3139   33.400   5.1128   28.300   4.3518   5.7503   0.4446   5.2970   0.4108 0.4533195 0.6052949 
1 1 1   10   10    7 f   6.8524   0.2066   47.126   2.8309   48.387   4.0487   45.919   3.9599   6.9421   0.2916   6.7626   0.2928 0.1794891 0.4132204 
1 1 1   10   10    8 o   1.7279   0.4540   3.1265   1.5895   0.0000   0.0000   3.1265   1.5895  ?   ?    1.7279   0.4540      ?      ? 
1 1 1   10   10    9 o   2.5718   0.4705   6.8800   2.4136   5.7895   3.1221   8.5000   3.8051   2.3326   0.6467   2.8110   0.6835 -0.4783766 0.9409315 
1 1 1   10   10   10 o   1.9184   0.4655   1.9909   2.5285   7.2000   3.8669  -1.9000   3.3420   2.5545   0.7238   1.2824   0.5855 1.272084 0.9310222 
1 1 1   10   10   11 f   4.7779   0.4217   23.699   4.0297   23.699   4.0297   0.0000   0.0000   4.7779   0.4217  ?   ?       ?      ? 
1 1 1   10   10   12 o   9.3412   0.2589   87.892   4.6115   85.400   5.6823   92.700   7.8926   9.1758   0.3096   9.5066   0.4151 -0.3308296 0.5178722 
1 1 1   10   10   13 o   6.2861   0.2239   38.785   2.7087   43.880   4.6060   36.092   3.3490   6.5864   0.3497   5.9857   0.2797 0.6007433 0.4477918 
1 1 1   10   10   14 o   2.7647   0.5116   8.5822   2.6561   6.1000   5.6383   9.2902   3.0112   2.5139   0.8930   3.0154   0.4993 -0.5015044 1.023123 
1 1 1   10   10   15 o   1.2482   0.5797  -2.8198   3.4794   0.0000   0.0000  -2.8198   3.4794  ?   ?    1.2482   0.5797      ?      ? 
1 1 1   10   10   16 o   4.3254   0.3182   17.621   2.3394   22.337   5.0530   16.335   2.6393   4.6373   0.5448   4.0135   0.3288 0.6238761 0.6363513 
1 1 1   10   10   17 o   3.0566   0.5336   7.6083   2.5897   6.0424   2.8210   16.000   6.5305   2.3608   0.5971   3.7523   0.8846 -1.391475 1.067268 
1 1 1   10   10   18 o   4.8731   0.3647   24.295   3.4824   31.607   5.1779   18.256   4.7057   5.5510   0.4664   4.1953   0.5608 1.355659 0.7294210 
1 1 1   10   10   19 o   2.2578   0.5638   5.4591   3.0613   7.0014   3.2411  -7.3000   9.3220   2.5364   0.6392   1.9791   0.9289 0.5573120 1.127534 
1 1 1   10   10   20 f   3.0867   0.5365   8.7075   2.8588   6.8261   3.2189   15.732   6.2198   2.4845   0.6429   3.6889   0.8591 -1.204374 1.072974 
1 1 1   10   10   21 o   1.8636   0.5337   2.3321   2.5276   4.3687   5.8222   1.8591   2.8058   2.1721   0.8740   1.5551   0.6129 0.6169965 1.067497 
1 1 1   10   10   22 o   2.3440   0.5886   6.7789   3.5191   5.3020   5.2029   8.0242   4.7777   2.1731   0.8409   2.5150   0.8237 -0.3418581 1.177116 
1 1 1   10   10   23 o   2.2769   0.4653   6.8040   2.7293  -0.9817   5.2255   9.7247   3.2006   1.6249   0.7381   2.9289   0.5669 -1.304088 0.9306808 
1 1 1   10   10   24 o   2.8334   0.6800   12.803   5.2093   5.3000   9.4835   16.046   6.2340   2.2747   1.0171   3.3921   0.9029 -1.117438 1.360083 
1 1 1   10   11    0 o   2.2963   0.5343   3.7391   1.9027   3.3000   2.4548   4.4000   3.0114   2.1405   0.7144   2.4521   0.7946 -0.000000 0.000000 
1 1 1   10   11    1 f   8.2512   0.2608   67.752   4.0620   65.934   4.9502   71.500   7.1069   8.0954   0.3057   8.4070   0.4227 -0.3116140 0.5216699 
1 1 1   10   11    2 o   3.8567   0.3319   15.344   2.5107   12.400   3.6459   18.000   3.4624   3.4924   0.5220   4.2210   0.4101 -0.7285891 0.6638314 
1 1 1   10   11    3 f   12.834   0.2367  165.731   6.0750  167.526   8.6224  163.962   8.5607   12.904   0.3341   12.765   0.3353 0.1382847 0.4733536 
1 1 1   10   11    4 o   3.8835   0.2268   15.153   1.7612   14.706   2.4624   15.621   2.5201   3.8248   0.3219   3.9422   0.3196 -0.1173627 0.4536396 
1 1 1   10   11    5 o   10.224   0.2965  104.960   6.0634   0.0000   0.0000  104.960   6.0634  ?   ?    10.224   0.2965      ?      ? 
1 1 1   10   11    6 o   4.8709   0.2194   23.820   2.1359   23.372   2.9607   24.307   3.0842   4.8234   0.3069   4.9184   0.3135 -0.9503508E-01 0.4387465 
1 1 1   10   11    7 o   9.9670   0.2602   99.655   4.8424  101.400   8.5785   98.839   5.8665   10.017   0.4282   9.9169   0.2958 0.1002903 0.5204144 
1 1 1   10   11    8 o   1.8361   0.6621   3.0000   3.1110   3.0000   3.1110   0.0000   0.0000   1.8361   0.6621  ?   ?       ?      ? 
1 1 1   10   11    9 o   2.1917   0.7392   5.0000   3.8421   5.0000   3.8421   0.0000   0.0000   2.1917   0.7392  ?   ?       ?      ? 
1 1 1   10   11   10 o   3.0823   0.4769   11.605   2.8445   14.075   3.5535   7.2000   4.7462   3.6604   0.4854   2.5042   0.8210 1.156176 0.9537545 
1 1 1   10   11   11 o   4.8940   0.3288   24.411   3.1112   23.399   3.8937   26.200   5.1742   4.7745   0.4078   5.0135   0.5160 -0.2390370 0.6576837 
1 1 1   10   11   12 o   3.9015   0.5123   15.612   3.9975   15.612   3.9975   0.0000   0.0000   3.9015   0.5123  ?   ?       ?      ? 
1 1 1   10   11   13 o   6.9038   0.3181   49.902   4.0244   44.800   7.1173   52.300   4.8792   6.6113   0.5383   7.1964   0.3390 -0.5850410 0.6361299 
1 1 1   10   11   14 o   6.3456   0.2529   39.416   3.0943   45.952   5.2624   35.962   3.8255   6.7259   0.3912   5.9653   0.3206 0.7605910 0.5058203 
1 1 1   10   11   15 f   3.5834   0.4477   14.443   2.9949   10.044   4.5486   17.809   3.9792   3.0063   0.7570   4.1604   0.4782 -1.154090 0.8953820 
1 1 1   10   11   16 o   4.4518   0.3129   20.845   2.4023   19.237   4.7097   21.411   2.7930   4.3037   0.5472   4.5999   0.3036 -0.2961679 0.6257460 
1 1 1   10   11   17 o   2.0349   0.5785   2.4938   3.6525   3.9031   5.0476   0.9446   5.2920   2.1699   0.8313   1.9000   0.8048 0.2698610 1.157032 
1 1 1   10   11   18 f   2.4314   0.4366   6.3290   2.1367   7.6627   3.1542   5.1980   2.9046   2.6625   0.6060   2.2002   0.6287 0.4622722 0.8731814 
1 1 1   10   11   19 f   2.3413   0.5748   5.5904   3.3584   3.8455   4.9511   7.0774   4.5706   2.1401   0.8225   2.5424   0.8032 -0.4022779 1.149626 
1 1 1   10   11   20 o   2.3090   0.6845   2.6499   5.0020   7.7000   8.9526   0.3579   6.0312   2.7199   1.0875   1.8980   0.8316 0.8219697 1.369014 
1 1 1   10   11   21 o   2.1268   0.6059   4.2555   3.8276   6.5334   6.3930   2.9826   4.7788   2.3533   0.9260   1.9003   0.7816 0.4529767 1.211741 
1 1 1   10   11   22 o   1.9840   0.5229   4.1714   2.7901   3.6127   3.9752   4.7138   3.9172   1.9111   0.7363   2.0569   0.7428 -0.1458313 1.045883 
1 1 1   10   11   23 o   2.1184   0.5228   5.3698   2.7473   6.2052   3.8390   4.4929   3.9331   2.2442   0.7385   1.9925   0.7402 0.2516568 1.045589 
1 1 1   10   12    0 o   8.0842   0.2957   66.157   4.7458   66.300   6.5541   66.000   6.8809   8.0960   0.4071   8.0724   0.4290 -0.000000 0.000000 
1 1 1   10   12    1 o   5.6175   0.2740   31.017   2.8712   33.900   5.1799   29.739   3.4497   5.7947   0.4470   5.4402   0.3171 0.3544450 0.5479845 
1 1 1   10   12    2 o   8.8262   0.2118   78.243   3.7356   78.506   5.1933   77.963   5.3773   8.8423   0.2937   8.8102   0.3052 0.3206635E-01 0.4235195 
1 1 1   10   12    3 o   4.2373   0.3265   18.946   2.4300   19.952   2.8700   16.400   4.5667   4.4557   0.3221   4.0189   0.5682 0.4368305 0.6530877 
1 1 1   10   12    4 o   8.8307   0.2986   78.609   5.2679   73.700   7.3483   83.800   7.5559   8.5459   0.4299   9.1156   0.4145 -0.5697002 0.5971719 
1 1 1   10   12    5 o   4.4353   0.2323   19.806   2.0591   19.345   2.9551   20.242   2.8708   4.3844   0.3370   4.4863   0.3199 -0.1019063 0.4646911 
1 1 1   10   12    6 o   5.2285   0.2235   27.560   2.3354   26.888   3.3398   28.202   3.2669   5.1652   0.3233   5.2918   0.3087 -0.1265502 0.4469873 
1 1 1   10   12    7 o   1.7051   0.6722   1.9000   3.3746   0.0000   0.0000   1.9000   3.3746  ?   ?    1.7051   0.6722      ?      ? 
1 1 1   10   12    8 o   5.0850   0.2937   26.831   2.7176   26.100   4.9677   27.143   3.2465   5.0038   0.4964   5.1662   0.3142 -0.1623583 0.5874825 
1 1 1   10   12    9 o   4.8782   0.2801   24.156   2.5232   25.800   4.6015   23.449   3.0173   4.9651   0.4634   4.7912   0.3149 0.1738939 0.5602453 
1 1 1   10   12   10 o   3.6908   0.4217   14.500   3.0377   13.100   4.2244   16.000   4.3712   3.4720   0.6316   3.9096   0.5590 -0.4376178 0.8434900 
1 1 1   10   12   11 o   7.2653   0.2012   53.015   2.6793   53.674   4.9005   52.733   3.1999   7.2861   0.3363   7.2445   0.2208 0.4158211E-01 0.4023255 
1 1 1   10   12   12 o   7.2079   0.2248   52.731   3.1911   50.402   4.9013   54.445   4.2042   7.0629   0.3470   7.3528   0.2859 -0.2899280 0.4495845 
1 1 1   10   12   13 f   6.6884   0.3064   46.606   3.3608   43.700   7.1178   47.439   3.8125   6.5153   0.5462   6.8615   0.2778 -0.3462138 0.6128300 
1 1 1   10   12   14 o   2.8135   0.5558   7.0049   3.7545   16.100   5.8957   0.8000   4.8696   3.8058   0.8000   1.8212   0.7718 1.984661 1.111556 
1 1 1   10   12   15 o   6.0435   0.3901   40.541   3.3379   34.200   8.2194   41.793   3.6526   5.6561   0.7266   6.4309   0.2840 -0.7748718 0.7801294 
1 1 1   10   12   16 o   2.8545   0.5556   8.5579   3.3612   5.4369   4.4135   12.867   5.1863   2.3078   0.7922   3.4012   0.7792 -1.093483 1.111144 
1 1 1   10   12   17 o   1.9052   0.8099   0.8000   5.3919   0.8000   5.3919   0.0000   0.0000   1.9052   0.8099  ?   ?       ?      ? 
1 1 1   10   12   18 o   3.2471   0.4461   10.822   2.4860   12.213   5.0076   10.367   2.8639   3.3145   0.7701   3.1797   0.4503 0.1347423 0.8921131 
1 1 1   10   12   19 o   3.3416   0.5240   11.448   3.1299   9.8591   3.6618   15.759   6.0305   2.9898   0.6321   3.6934   0.8359 -0.7035511 1.048005 
1 1 1   10   12   20 o   3.1902   0.7721   14.053   6.4745   6.9000   9.4827   20.300   8.8615   2.5721   1.0827   3.8083   1.1011 -1.236225 1.544275 
1 1 1   10   12   21 o   1.9241   0.5234   3.7020   2.5303   3.4581   5.4608   3.7687   2.8554   2.0023   0.8307   1.8458   0.6370 0.1564419 1.046779 
1 1 1   10   12   22 o   2.1424   0.4939   5.7359   2.6231   0.9595   5.2798   7.3012   3.0226   1.7762   0.7781   2.5085   0.6087 -0.7323036 0.9878942 
1 1 1   10   12   23 o   2.4845   0.6286   6.4092   3.0110   13.400   7.9806   5.2489   3.2513   2.8920   1.0578   2.0771   0.6794 0.8148646 1.257209 
1 1 1   10   13    0 o   19.967   0.3334  401.773   13.297  408.100   18.921  395.600   18.691   20.123   0.4707   19.812   0.4723 -0.000000 0.000000 
1 1 1   10   13    1 o   9.8309   0.2128   97.131   4.1834   95.613   5.8746   98.693   5.9588   9.7529   0.3012   9.9088   0.3007 -0.1559410 0.4255756 
1 1 1   10   13    2 o   10.659   0.2148  114.238   4.5783  118.939   6.5254  109.680   6.4252   10.876   0.3000   10.443   0.3076 0.4333725 0.4296985 
1 1 1   10   13    3 o   8.3436   0.2141   70.085   3.5711   71.372   5.0167   68.763   5.0847   8.4222   0.2978   8.2651   0.3076 0.1570807 0.4281569 
1 1 1   10   13    4 o   3.2396   0.6356   11.200   3.9708   11.200   3.9708   0.0000   0.0000   3.2396   0.6356  ?   ?       ?      ? 
1 1 1   10   13    5 o   2.3030   0.4423   5.9572   2.1113   4.1000   3.5059   7.0141   2.6447   2.0430   0.7058   2.5631   0.5333 -0.5201235 0.8845940 
1 1 1   10   13    6 o   2.8341   0.4368   8.4705   2.4850   12.300   3.7598   5.5000   3.3114   3.4246   0.5489   2.2437   0.6795 1.180865 0.8735088 
1 1 1   10   13    7 o   6.0155   0.3172   38.031   3.7739   32.300   5.4005   43.500   5.2760   5.5472   0.4868   6.4839   0.4069 -0.9367132 0.6344161 
1 1 1   10   13    8 o   7.2339   0.2542   52.062   3.4309   58.200   6.2091   49.364   4.1164   7.5021   0.4138   6.9657   0.2955 0.5364289 0.5084822 
1 1 1   10   13    9 o   4.0138   0.4703   17.265   3.6088   12.800   4.9571   22.300   5.2639   3.3999   0.7492   4.6277   0.5687 -1.227774 0.9406226 
1 1 1   10   13   10 f   4.6317   0.2887   22.064   2.5513   20.831   4.2401   22.763   3.1943   4.5176   0.4693   4.7459   0.3365 -0.2283106 0.5774903 
1 1 1   10   13   11 o   5.3738   0.3658   30.786   3.7051   34.185   4.6990   25.200   6.0239   5.8060   0.4047   4.9415   0.6095 0.8644452 0.7316195 
1 1 1   10   13   12 o   2.4407   0.4609   7.2416   2.2014   2.2000   5.1562   8.3655   2.4345   2.0146   0.8183   2.8669   0.4246 -0.8523479 0.9218922 
1 1 1   10   13   13 o   3.1035   0.5716   10.993   3.4911   11.741   4.2781   9.5000   6.0402   3.2845   0.6739   2.9225   0.9234 0.3620026 1.143134 
1 1 1   10   13   14 o   4.3006   0.3472   19.634   2.7504   17.544   4.8014   20.655   3.3554   4.0973   0.5859   4.5040   0.3725 -0.4066582 0.6943035 
1 1 1   10   13   15 f   2.9362   0.6907   9.5807   4.6623   10.200   5.7566   8.4000   7.9487   3.0083   0.8925   2.8641   1.0545 0.1441815 1.381448 
1 1 1   10   13   16 o   2.2257   0.6020   3.7278   3.6583   2.3327   4.6102   6.1000   6.0115   1.9404   0.7788   2.5111   0.9181 -0.5706589 1.203946 
1 1 1   10   13   17 o   3.2860   0.5312   11.906   3.3898   12.052   5.1727   11.795   4.4877   3.2890   0.7951   3.2829   0.7046 0.6086111E-02 1.062391 
1 1 1   10   13   18 o   2.5420   0.9843   6.0000   7.1325   6.0000   7.1325   0.0000   0.0000   2.5420   0.9843  ?   ?       ?      ? 
1 1 1   10   13   19 f   2.2467   0.6014   5.1450   3.6486   5.0484   5.9028   5.2047   4.6414   2.2788   0.8918   2.2145   0.8072 0.6432486E-01 1.202885 
1 1 1   10   13   20 o   2.5313   0.6360   8.5539   4.4282   2.7000   7.8334   11.303   5.3683   2.1220   0.9380   2.9405   0.8590 -0.8184848 1.271904 
1 1 1   10   13   21 f   2.4431   0.5378   5.1855   2.9918   13.377   5.4881   1.7214   3.5688   3.2532   0.8383   1.6331   0.6740 1.620168 1.075630 
1 1 1   10   13   22 o   2.5083   0.5903   8.4354   4.0613   12.511   5.1054   1.4114   6.7024   3.1011   0.8132   1.9154   0.8559 1.185750 1.180566 
1 1 1   10   14    0 o   3.1259   0.7879   7.6000   3.3694   7.6000   3.3694   0.0000   0.0000   3.1259   0.7879   3.1259   0.7879 -0.000000 0.000000 
1 1 1   10   14    1 o   10.323   0.2031  107.670   4.1880  107.718   5.7969  107.618   6.0570   10.327   0.2807   10.318   0.2935 0.9558678E-02 0.4061068 
1 1 1   10   14    2 o   2.8615   0.4489   8.4126   2.5690   8.4126   2.5690   0.0000   0.0000   2.8615   0.4489  ?   ?       ?      ? 
1 1 1   10   14    3 o   7.1994   0.2168   52.088   3.1050   47.319   4.1429   58.201   4.6902   6.8282   0.3034   7.5705   0.3098 -0.7422471 0.4335773 
1 1 1   10   14    4 o   7.9931   0.2551   66.196   3.8460   67.821   4.7493   63.100   6.5553   8.1708   0.2906   7.8154   0.4194 0.3553433 0.5102367 
1 1 1   10   14    5 o   2.7593   0.4413   9.2599   2.4299   5.1000   4.0168   11.661   3.0515   2.1777   0.7553   3.3410   0.4567 -1.163336 0.8826047 
1 1 1   10   14    6 o   5.2041   0.3095   28.927   3.0027   25.700   5.1131   30.626   3.7098   4.9373   0.5178   5.4708   0.3391 -0.5335245 0.6189319 
1 1 1   10   14    7 f   10.764   0.2185  117.950   4.5244  115.700   7.4647  119.257   5.6884   10.662   0.3501   10.867   0.2617 -0.2044897 0.4370842 
1 1 1   10   14    8 o   5.5029   0.2978   31.661   3.1433   27.600   5.0302   34.263   4.0262   5.1892   0.4847   5.8166   0.3461 -0.6274009 0.5955668 
1 1 1   10   14    9 o   13.640   0.1902  183.322   4.7621  197.100   8.8168  177.647   5.6585   13.978   0.3154   13.302   0.2127 0.6759462 0.3804061 
1 1 1   10   14   10 o   2.0803   0.4523   4.9409   2.2863  -1.9000   5.0102   6.7402   2.5695   1.6392   0.7357   2.5214   0.5265 -0.8821670 0.9046869 
1 1 1   10   14   11 o   6.6530   0.3772   44.911   5.0189   44.911   5.0189   0.0000   0.0000   6.6530   0.3772  ?   ?       ?      ? 
1 1 1   10   14   12 o   6.1173   0.3502   37.976   4.0937   36.656   5.0521   40.500   6.9858   5.9894   0.4218   6.2453   0.5593 -0.2558737 0.7004827 
1 1 1   10   14   13 o   2.2579   0.5784   4.8399   3.3637   4.0216   4.5778   5.8000   4.9589   2.1275   0.7969   2.3882   0.8386 -0.2606690 1.156837 
1 1 1   10   14   14 o   8.1376   0.2735   67.471   4.4507   67.022   6.3134   67.916   6.2754   8.1097   0.3893   8.1655   0.3843 -0.5585766E-01 0.5469676 
1 1 1   10   14   15 o   3.5497   0.6190   13.485   5.3602   1.6000   7.6245   25.100   7.5373   2.2609   0.9622   4.8385   0.7789 -2.577528 1.237948 
1 1 1   10   14   16 o   2.3111   0.5667   4.6350   3.8758   9.2000   4.7131  -4.9000   6.8116   2.8803   0.7930   1.7419   0.8098 1.138367 1.133408 
1 1 1   10   14   17 o   3.2419   0.5695   11.672   3.6786   14.335   5.5622   9.6015   4.9043   3.5678   0.7993   2.9161   0.8113 0.6517169 1.138912 
1 1 1   10   14   18 o   2.9529   0.6821   6.7189   3.9691   19.700   9.1953   3.7465   4.4001   3.8777   1.1218   2.0282   0.7763 1.849483 1.364217 
1 1 1   10   14   19 o   3.3496   0.6862   14.924   4.6399   16.400   8.3760   14.270   5.5732   3.3386   1.0905   3.3605   0.8333 -0.2188206E-01 1.372421 
1 1 1   10   14   20 o   3.5145   0.5757   15.772   4.2531   21.983   5.9408   9.2428   6.0917   4.3714   0.6795   2.6575   0.9296 1.713915 1.151493 
1 1 1   10   14   21 o   2.1238   0.8791   4.3369   6.0976   0.0000   0.0000   4.3369   6.0976  ?   ?    2.1238   0.8791      ?      ? 
1 1 1   10   14   22 o   1.4074   0.4443  -0.4512   2.5457   1.1684   3.8649  -1.6923   3.3832   1.5728   0.6775   1.2421   0.5751 0.3306686 0.8886715 
1 1 1   10   15    0 o   12.694   0.3940  164.300   9.9807   0.0000   0.0000  164.300   9.9807   12.694   0.3940   12.694   0.3940 -0.000000 0.000000 
1 1 1   10   15    1 o   20.299   0.0763  413.364   3.0947  406.500   4.4667  419.700   4.2915   20.135   0.1109   20.462   0.1049 -0.3271904 0.1526421 
1 1 1   10   15    2 o   9.3015   0.1893   87.640   3.5146   84.950   4.7986   90.751   5.1620   9.1507   0.2622   9.4523   0.2731 -0.3015652 0.3785584 
1 1 1   10   15    3 f   9.8675   0.1844   98.934   3.6287  105.400   5.0708   92.147   5.1951   10.205   0.2484   9.5302   0.2726 0.6747341 0.3688018 
1 1 1   10   15    4 o   5.8138   0.3172   35.276   3.2730   35.728   3.8508   34.100   6.2127   5.9260   0.3249   5.7017   0.5448 0.2242999 0.6343421 
1 1 1   10   15    5 o   3.2504   0.4503   11.399   2.7096   11.000   4.6640   11.603   3.3290   3.1470   0.7514   3.3538   0.4963 -0.2068539 0.9005082 
1 1 1   10   15    6 o   6.8858   0.2774   49.099   3.6321   45.000   6.0253   51.438   4.5522   6.6373   0.4539   7.1343   0.3190 -0.4970207 0.5548066 
1 1 1   10   15    7 o   5.3269   0.4312   30.257   4.3413   32.700   5.4701   26.100   7.1360   5.6589   0.4833   4.9949   0.7143 0.6640592 0.8624738 
1 1 1   10   15    8 o   3.7910   0.5694   15.502   4.1429   14.500   5.4278   16.900   6.4125   3.6551   0.7669   3.9268   0.8418 -0.2716689 1.138783 
1 1 1   10   15    9 o   2.4882   0.6083   6.1434   3.9314   8.8000   4.8746   1.2000   6.6496   2.8415   0.8153   2.1348   0.9031 0.7066844 1.216653 
1 1 1   10   15   10 o   3.0275   0.6385   9.9000   3.7446   0.0000   0.0000   9.9000   3.7446  ?   ?    3.0275   0.6385      ?      ? 
1 1 1   10   15   11 o   4.1938   0.5651   20.552   4.4845   26.400   5.9736   13.000   6.7884   5.0275   0.5941   3.3601   0.9615 1.667350 1.130215 
1 1 1   10   15   12 o   3.2697   0.7157   11.970   4.9949   10.800   6.2165   14.100   8.3901   3.0800   0.9306   3.4595   1.0877 -0.3795688 1.431453 
1 1 1   10   15   13 o   5.1311   0.5075   29.214   4.5302   30.628   5.4364   26.000   8.1952   5.4498   0.4988   4.8123   0.8841 0.6375804 1.015064 
1 1 1   10   15   14 f   4.1216   0.3786   17.060   2.8224   18.783   5.3691   16.402   3.3178   4.2339   0.6341   4.0093   0.4138 0.2245488 0.7571172 
1 1 1   10   15   15 o   4.9818   0.3981   26.097   3.8890   31.322   5.4455   20.658   5.5558   5.5187   0.4934   4.4448   0.6250 1.073900 0.7962402 
1 1 1   10   15   16 o   2.0392   0.6121   1.7932   3.5261   1.3000   8.3567   1.9000   3.8892   2.3026   0.9941   1.7758   0.7144 0.5268567 1.224143 
1 1 1   10   15   17 o   2.0303   0.5673   2.2993   3.5372   6.3761   5.4542  -0.6601   4.6470   2.4371   0.8770   1.6235   0.7198 0.8135384 1.134561 
1 1 1   10   15   18 f   1.9118   0.5433   3.3223   3.0715  -8.9000   9.0839   4.9000   3.2637   1.7499   0.8468   2.0737   0.6809 -0.3237995 1.086581 
1 1 1   10   15   19 o   2.4457   1.0244   6.9000   8.4182   0.0000   0.0000   6.9000   8.4182  ?   ?    2.4457   1.0244      ?      ? 
1 1 1   10   15   20 o   2.9712   0.5568   10.278   2.8930   12.239   6.4668   9.7878   3.2347   3.0038   0.9561   2.9386   0.5710 0.6519938E-01 1.113634 
1 1 1   10   15   21 o   3.0129   0.7777   15.169   6.5640   20.000   8.7965   9.1000   9.8600   3.5040   1.1151   2.5219   1.0842 0.9821727 1.555321 
1 1 1   10   16    0 f   3.9734   0.8353   12.600   4.6592   12.600   4.6592   0.0000   0.0000   3.9734   0.8353   3.9734   0.8353 -0.000000 0.000000 
1 1 1   10   16    1 o   2.8143   0.4762   8.3672   2.5148   9.4000   4.4424   7.8801   3.0507   2.9200   0.7551   2.7086   0.5806 0.2114661 0.9524930 
1 1 1   10   16    2 o   6.6792   0.4787   45.700   6.3946   0.0000   0.0000   45.700   6.3946  ?   ?    6.6792   0.4787      ?      ? 
1 1 1   10   16    3 o   9.1631   0.1933   84.184   3.5281   74.263   4.8275   95.559   5.1690   8.5844   0.2812   9.7418   0.2653 -1.157464 0.3865820 
1 1 1   10   16    4 o   12.202   0.1715  149.401   4.1762  145.605   5.6878  153.840   6.1514   12.036   0.2363   12.368   0.2487 -0.3322926 0.3430345 
1 1 1   10   16    5 o   6.2168   0.3011   40.271   3.4927   36.300   5.9866   42.320   4.3005   5.9595   0.5023   6.4742   0.3321 -0.5146656 0.6021527 
1 1 1   10   16    6 o   8.1877   0.2542   67.356   3.9639   69.200   6.7648   66.391   4.8917   8.2591   0.4095   8.1164   0.3013 0.1427526 0.5084581 
1 1 1   10   16    7 o   3.8234   0.4448   16.231   2.9668   13.300   5.2939   17.573   3.5823   3.4897   0.7783   4.1571   0.4309 -0.6673377 0.8896043 
1 1 1   10   16    8 f   4.5278   0.3609   21.277   3.2305   18.300   4.6741   24.000   4.4700   4.2104   0.5551   4.8452   0.4613 -0.6348519 0.7217190 
1 1 1   10   16    9 o   9.0326   0.2936   82.434   5.3042   0.0000   0.0000   82.434   5.3042  ?   ?    9.0326   0.2936      ?      ? 
1 1 1   10   16   10 o   3.1755   0.5203   10.439   3.3042   0.0000   0.0000   10.439   3.3042  ?   ?    3.1755   0.5203      ?      ? 
1 1 1   10   16   11 o   4.1422   0.7860   19.000   6.2733   19.000   6.2733   0.0000   0.0000   4.1422   0.7860  ?   ?       ?      ? 
1 1 1   10   16   12 o   5.6368   0.4090   33.343   4.5257   34.600   5.9381   31.600   6.9903   5.7885   0.5129   5.4850   0.6372 0.3034992 0.8180044 
1 1 1   10   16   13 o   6.9369   0.3774   52.646   4.8066   58.925   5.9814   41.200   8.0762   7.6071   0.3931   6.2668   0.6444 1.340307 0.7548295 
1 1 1   10   16   14 o   3.5715   0.6825   15.163   4.7661   12.100   9.1495   16.303   5.5834   3.2863   1.1399   3.8568   0.7509 -0.5705180 1.364958 
1 1 1   10   16   15 f   3.5866   0.5322   14.096   3.6775   12.492   4.8883   16.186   5.5819   3.3512   0.7483   3.8220   0.7570 -0.4707406 1.064412 
1 1 1   10   16   16 o   2.7039   0.5966   7.2811   4.0683   1.3686   5.5271   14.272   6.0100   1.9281   0.8199   3.4796   0.8668 -1.551500 1.193130 
1 1 1   10   16   17 o   1.7066   0.5754  -6.0801   5.4238  -6.4000   7.3603  -5.7000   8.0234   1.6519   0.7898   1.7612   0.8371 -0.1092834 1.150840 
1 1 1   10   16   18 o   2.4134   0.7095   4.7263   5.3739   0.7691   6.4733   13.500   9.6388   1.8800   0.8405   2.9469   1.1434 -1.066871 1.419092 
1 1 1   10   16   19 o   2.4710   0.7427   6.5063   6.3784   5.8000   9.9440   7.0000   8.3140   2.4627   1.0736   2.4793   1.0265 -0.1658821E-01 1.485366 
1 1 1   10   16   20 o   1.8960   0.5858   1.8820   4.2371   3.9144   6.1626   0.0599   5.8351   2.0540   0.8692   1.7379   0.7857 0.3160130 1.171662 
1 1 1   10   17    1 o   11.070   0.2153  122.932   4.5164  121.678   5.5467  125.400   7.7798   11.001   0.2521   11.140   0.3492 -0.1391859 0.4306856 
1 1 1   10   17    2 o   5.0153   0.2806   25.503   2.8141   24.822   3.9892   26.177   3.9703   4.9476   0.4031   5.0829   0.3906 -0.1353559 0.5612987 
1 1 1   10   17    3 o   15.095   0.1674  230.017   4.7794  225.700   8.1801  232.255   5.8892   14.974   0.2731   15.215   0.1935 -0.2405396 0.3347515 
1 1 1   10   17    4 o   3.0032   0.6056   9.6261   3.5117   0.0000   0.0000   9.6261   3.5117  ?   ?    3.0032   0.6056      ?      ? 
1 1 1   10   17    5 o   8.3488   0.2614   71.125   4.2084   68.800   6.8734   72.520   5.3227   8.2233   0.4179   8.4743   0.3140 -0.2510271 0.5227695 
1 1 1   10   17    6 o   9.4303   0.2501   88.268   4.4566   95.900   7.8243   84.603   5.4220   9.7067   0.4030   9.1540   0.2962 0.5526714 0.5001485 
1 1 1   10   17    7 o   4.0113   0.5699   18.788   4.3585   23.000   5.6690   12.700   6.8159   4.6933   0.6039   3.3293   0.9666 1.364023 1.139749 
1 1 1   10   17    8 o   4.7182   0.5297   24.389   4.7536   25.500   6.1972   22.800   7.4093   4.9253   0.6291   4.5111   0.8525 0.4141650 1.059473 
1 1 1   10   17    9 o   4.5885   0.3813   20.391   3.3000   26.400   5.9858   17.767   3.9555   5.0230   0.5958   4.1540   0.4761 0.8689423 0.7626939 
1 1 1   10   17   10 o   6.0300   0.3752   39.530   3.9060   33.700   7.4553   41.736   4.5857   5.6515   0.6596   6.4086   0.3578 -0.7571082 0.7503768 
1 1 1   10   17   11 f   7.6376   0.4167   60.570   6.2546   59.600   8.1031   62.000   9.8380   7.5900   0.5338   7.6852   0.6401 -0.9528399E-01 0.8334358 
1 1 1   10   17   12 o   4.2275   0.7033   18.900   5.9463   18.900   5.9463   0.0000   0.0000   4.2275   0.7033  ?   ?       ?      ? 
1 1 1   10   17   13 o   3.0747   0.7279   10.505   5.2657   10.600   7.2769   10.400   7.6292   3.0815   1.0169   3.0678   1.0417 0.1375103E-01 1.455726 
1 1 1   10   17   14 o   3.0828   1.1404   10.400   9.3178   10.400   9.3178   0.0000   0.0000   3.0828   1.1404  ?   ?       ?      ? 
1 1 1   10   17   15 o   1.4912   0.6748  -1.6026   4.3174  -1.6026   4.3174   0.0000   0.0000   1.4912   0.6748  ?   ?       ?      ? 
1 1 1   10   17   16 o   3.5481   0.6201   16.646   4.6465   10.700   7.3805   20.551   5.9805   2.8514   1.0208   4.2449   0.7044 -1.393507 1.240244 
1 1 1   10   17   17 o   2.0767   0.5628   4.8184   3.2880   1.5315   6.4141   5.9900   3.8295   1.9253   0.8500   2.2280   0.7378 -0.3026586 1.125578 
1 1 1   10   17   18 o   2.5284   1.1070   6.4000   10.672   0.0000   0.0000   6.4000   10.672  ?   ?    2.5284   1.1070      ?      ? 
1 1 1   10   17   19 o   2.2324   0.6742   5.0994   5.3193   1.4000   9.7242   6.6790   6.3543   2.1410   0.9854   2.3238   0.9204 -0.1827981 1.348382 
1 1 1   10   18    0 o   3.7055   0.9777   10.700   4.9738   0.0000   0.0000   10.700   4.9738   3.7055   0.9777   3.7055   0.9777 -0.000000 0.000000 
1 1 1   10   18    1 f   12.926   0.1663  168.089   4.2848  168.090   5.8280  168.088   6.3214   12.929   0.2254   12.923   0.2446 0.6415367E-02 0.3325970 
1 1 1   10   18    2 o   3.1848   0.5495   11.418   3.4882   9.3000   5.2436   13.100   4.6720   2.8976   0.8497   3.4720   0.6970 -0.5744607 1.099000 
1 1 1   10   18    3 o   2.0297   0.5543   2.7813   3.0863   1.6000   3.8206   5.0000   5.2360   1.7379   0.7049   2.3215   0.8556 -0.5835725 1.108629 
1 1 1   10   18    4 f   8.1591   0.2799   69.146   4.2397   64.200   7.3983   71.564   5.1734   7.9071   0.4678   8.4110   0.3075 -0.5038199 0.5598550 
1 1 1   10   18    5 o   3.6685   0.5208   13.924   3.8211   0.0000   0.0000   13.924   3.8211  ?   ?    3.6685   0.5208      ?      ? 
1 1 1   10   18    6 o   2.4202   0.5301   6.4177   2.7708   5.4000   4.8400   6.9138   3.3794   2.3278   0.8273   2.5125   0.6629 -0.1847243 1.060158 
1 1 1   10   18    7 o   2.5710   0.5503   7.3757   3.0291   6.0000   5.2439   8.0646   3.7109   2.4342   0.8616   2.7078   0.6848 -0.2736673 1.100574 
1 1 1   10   18    8 o   4.2735   0.4574   18.748   3.9091   0.0000   0.0000   18.748   3.9091  ?   ?    4.2735   0.4574      ?      ? 
1 1 1   10   18    9 o   8.1395   0.2762   66.656   4.3062   70.400   7.2992   64.657   5.3331   8.2924   0.4401   7.9865   0.3339 0.3059416 0.5524293 
1 1 1   10   18   10 f   6.2820   0.3460   39.675   4.0706   43.200   7.2694   38.065   4.9132   6.4525   0.5633   6.1115   0.4020 0.3410344 0.6920096 
1 1 1   10   18   11 o   8.6781   0.5337   77.800   9.2627   0.0000   0.0000   77.800   9.2627  ?   ?    8.6781   0.5337      ?      ? 
1 1 1   10   18   12 o   3.4983   0.6279   14.343   4.6267   19.300   6.2657   8.4000   6.8611   4.1846   0.7773   2.8120   0.9864 1.372635 1.255863 
1 1 1   10   18   14 o   2.3874   0.5971   6.0255   3.6018   8.0279   5.3078   4.3165   4.9036   2.6316   0.8685   2.1432   0.8197 0.4884343 1.194240 
1 1 1   10   18   15 o   2.9692   0.7564   12.312   5.8010   13.600   7.5868   10.500   9.0008   3.1358   1.0385   2.8026   1.1000 0.3332429 1.512758 
1 1 1   10   18   16 o   2.2643   0.7071   4.0579   6.2214   1.5000   10.605   5.4000   7.6822   2.2331   1.0283   2.2955   0.9709 -0.6242013E-01 1.414209 
1 1 1   10   18   17 o   2.8827   0.6144   9.4930   4.2561   3.4886   5.5608   17.985   6.6131   2.0314   0.8401   3.7339   0.8968 -1.702531 1.228843 
1 1 1   10   18   18 f   2.1801   0.6496   4.8192   4.7920   0.8000   9.2352   6.3000   5.6057   2.0876   0.9607   2.2726   0.8747 -0.1850064 1.299221 
1 1 1   10   18   19 o   2.8560   0.6547   12.046   4.7919   17.051   6.4320   5.8023   7.1838   3.4878   0.9118   2.2242   0.9397 1.263606 1.309355 
1 1 1   10   19    0 o   3.8211   1.1684   11.400   6.5225   11.400   6.5225   0.0000   0.0000   3.8211   1.1684   3.8211   1.1684 -0.000000 0.000000 
1 1 1   10   19    1 o   5.4177   0.2773   29.883   2.9758   35.803   4.3321   24.595   4.0946   5.9319   0.3652   4.9035   0.4175 1.028362 0.5546716 
1 1 1   10   19    2 o   6.0666   0.3138   37.739   3.6266   37.800   6.1364   37.706   4.4958   6.0468   0.5074   6.0863   0.3693 -0.3947353E-01 0.6275883 
1 1 1   10   19    3 o   3.2886   0.6325   12.364   4.2686   12.100   6.2130   12.600   5.8745   3.2502   0.9163   3.3270   0.8722 -0.7682157E-01 1.265039 
1 1 1   10   19    4 o   6.0763   0.4145   42.147   4.1511   31.700   8.1224   45.840   4.8295   5.4378   0.7468   6.7147   0.3596 -1.276865 0.8289133 
1 1 1   10   19    5 o   4.5577   0.4153   18.612   3.4368   29.900   6.8655   14.838   3.9701   5.3291   0.6442   3.7863   0.5243 1.542774 0.8305403 
1 1 1   10   19    6 o   2.7647   0.9220   8.3000   5.9767   0.0000   0.0000   8.3000   5.9767  ?   ?    2.7647   0.9220      ?      ? 
1 1 1   10   19    7 f   9.8973   0.2629   98.283   4.8146  103.100   8.7280   96.177   5.7722   10.039   0.4347   9.7553   0.2959 0.2840357 0.5258195 
1 1 1   10   19    8 o   8.5225   0.2896   72.011   4.6240   80.000   8.2911   68.404   5.5709   8.8299   0.4695   8.2150   0.3391 0.6149321 0.5791263 
1 1 1   10   19    9 o   4.1637   0.3946   17.762   3.1597   18.700   5.2952   17.243   3.9376   4.2294   0.6260   4.0980   0.4804 0.1313276 0.7891064 
1 1 1   10   19   10 o   6.9162   0.3225   50.081   4.1040   46.200   7.2560   51.906   4.9764   6.6796   0.5431   7.1527   0.3479 -0.4731588 0.6449973 
1 1 1   10   19   11 f   2.5903   1.0424   5.3000   8.2825   0.0000   0.0000   5.3000   8.2825  ?   ?    2.5903   1.0424      ?      ? 
1 1 1   10   19   12 f   3.5737   1.1147   16.000   8.8317   0.0000   0.0000   16.000   8.8317  ?   ?    3.5737   1.1147      ?      ? 
1 1 1   10   19   13 f   3.2589   0.7321   12.872   5.3662   9.1000   6.8643   18.800   8.6053   2.7498   0.9844   3.7680   1.0838 -1.018165 1.464146 
1 1 1   10   19   14 o   1.5167   0.7419 -10.0000   7.5033   0.0000   0.0000 -10.0000   7.5033  ?   ?    1.5167   0.7419      ?      ? 
1 1 1   10   19   15 o   2.6600   0.7210   9.1487   5.3500   12.900   8.3162   6.5000   6.9880   2.9548   1.0800   2.3652   0.9555 0.5895643 1.441945 
1 1 1   10   19   16 o   2.5596   0.7737   6.9837   6.9400   10.500   10.787   4.5000   9.0655   2.7770   1.1610   2.3423   1.0230 0.4347186 1.547437 
1 1 1   10   19   17 o   2.1753   0.6677   4.2466   5.2965   4.9146   6.5638   3.0000   8.9671   2.1729   0.9068   2.1776   0.9802 -0.4690170E-02 1.335327 
1 1 1   10   19   18 o   1.7015   0.5473  -1.3777   4.1981  -5.4979   5.7050   3.4883   6.1998   1.4069   0.6784   1.9962   0.8590 -0.5893158 1.094608 
1 1 1   10   20    0 o   3.5880   1.1646   9.9000   6.4704   9.9000   6.4704   0.0000   0.0000   3.5880   1.1646   3.5880   1.1646 -0.000000 0.000000 
1 1 1   10   20    1 f   7.4034   0.2418   55.436   3.5719   60.790   5.1981   50.646   4.9165   7.7430   0.3357   7.0639   0.3480 0.6790915 0.4835070 
1 1 1   10   20    2 f   16.985   0.1239  289.451   4.1715  290.629   6.3398  288.551   5.5395   17.012   0.1863   16.959   0.1633 0.5254555E-01 0.2477817 
1 1 1   10   20    3 o   9.7907   0.2627   95.381   4.7875  103.200   8.6485   91.926   5.7487   10.046   0.4304   9.5352   0.3014 0.5108900 0.5254971 
1 1 1   10   20    4 o   14.549   0.2217  212.181   5.6699  218.400   11.143  210.009   6.5863   14.652   0.3803   14.447   0.2280 0.2049608 0.4433501 
1 1 1   10   20    5 o   9.2486   0.2779   84.099   4.8587   96.300   8.6111   78.401   5.8849   9.7009   0.4438   8.7964   0.3345 0.9044991 0.5557691 
1 1 1   10   20    6 o   8.6377   0.2988   76.682   4.7225   74.800   8.5659   77.504   5.6605   8.5248   0.5024   8.7507   0.3234 -0.2259340 0.5975153 
1 1 1   10   20    7 o   5.7139   0.4913   34.454   5.6111   36.000   8.0597   33.000   7.8165   5.8402   0.6900   5.5875   0.6995 0.2526789 0.9825265 
1 1 1   10   20    8 o   6.7732   0.5555   47.600   7.5249   0.0000   0.0000   47.600   7.5249  ?   ?    6.7732   0.5555      ?      ? 
1 1 1   10   20    9 o   4.6722   0.5211   26.320   3.9622   18.400   7.4284   29.468   4.6841   3.9851   0.9462   5.3593   0.4370 -1.374224 1.042197 
1 1 1   10   20   10 o   4.8266   0.5362   29.459   4.0168   18.800   7.8286   33.267   4.6797   3.9626   0.9905   5.6905   0.4112 -1.727849 1.072469 
1 1 1   10   20   11 o   3.2130   1.0391   13.000   7.6144   0.0000   0.0000   13.000   7.6144  ?   ?    3.2130   1.0391      ?      ? 
1 1 1   10   20   12 o   4.4149   0.8984   24.300   7.6625   24.300   7.6625   0.0000   0.0000   4.4149   0.8984  ?   ?       ?      ? 
1 1 1   10   20   13 f   2.5252   1.0667   7.8000   9.2536   0.0000   0.0000   7.8000   9.2536  ?   ?    2.5252   1.0667      ?      ? 
1 1 1   10   20   14 o   2.9748   0.7280   11.919   5.1084   15.200   8.5476   10.096   6.3715   3.1994   1.1022   2.7502   0.9514 0.4491799 1.456018 
1 1 1   10   20   15 o   3.7504   0.6728   19.459   5.2446   24.007   7.0719   13.900   7.8179   4.3913   0.8358   3.1096   1.0545 1.281641 1.345519 
1 1 1   10   20   16 o   2.6925   0.7092   10.867   5.3227   12.741   6.5134   7.1000   9.2351   2.9728   0.9610   2.4122   1.0432 0.5605772 1.418348 
1 1 1   10   21    0 f   1.8290   0.8091   0.6000   4.5568   0.0000   0.0000   0.6000   4.5568   1.8290   0.8091   1.8290   0.8091 -0.000000 0.000000 
1 1 1   10   21    1 o   5.5204   0.2982   30.955   3.2843   28.694   4.4693   33.609   4.8425   5.3024   0.4214   5.7385   0.4219 -0.4360881 0.5963555 
1 1 1   10   21    2 o   1.8989   0.8657  -3.3000   7.2705  -3.3000   7.2705   0.0000   0.0000   1.8989   0.8657  ?   ?       ?      ? 
1 1 1   10   21    3 o   9.0981   0.2925   82.724   4.7927   88.400   9.1380   80.570   5.6291   9.2717   0.4928   8.9245   0.3154 0.3472395 0.5850643 
1 1 1   10   21    4 o   4.6017   0.4847   20.674   3.9252   26.100   8.0150   18.962   4.5020   4.9186   0.8148   4.2849   0.5253 0.6337543 0.9694406 
1 1 1   10   21    5 f   8.5340   0.3645   75.300   6.2087   69.800   8.7805   80.800   8.7805   8.2117   0.5346   8.8562   0.4957 -0.6444826 0.7290880 
1 1 1   10   21    6 f   14.706   0.2297  222.803   5.8525  212.000   11.519  226.562   6.7949   14.410   0.3997   15.002   0.2265 -0.5917492 0.4593900 
1 1 1   10   21    7 o   6.6042   0.4160   43.014   5.2043   55.000   9.3299   37.600   6.2704   7.1962   0.6483   6.0123   0.5215 1.183873 0.8319637 
1 1 1   10   21    8 o   8.4365   0.3718   79.040   5.1486   66.100   10.463   83.175   5.9142   7.8358   0.6676   9.0373   0.3272 -1.201545 0.7435192 
1 1 1   10   21    9 o   2.9194   0.7696   9.9174   4.5570   0.0000   0.0000   9.9174   4.5570  ?   ?    2.9194   0.7696      ?      ? 
1 1 1   10   21   10 o   2.2556   0.6157   4.7883   3.7738   7.7000   6.4887   3.3000   4.6390   2.5492   0.9500   1.9620   0.7834 0.5871856 1.231334 
1 1 1   10   21   12 o   2.8869   1.0400   12.000   7.6730   12.000   7.6730   0.0000   0.0000   2.8869   1.0400  ?   ?       ?      ? 
1 1 1   10   21   13 o   2.7146   0.7454   9.5414   5.6127   8.4000   6.9978   11.600   9.3978   2.5716   0.9803   2.8577   1.1232 -0.2860701 1.490832 
1 1 1   10   21   14 o   3.8295   0.8382   18.632   6.2417   0.0000   0.0000   18.632   6.2417  ?   ?    3.8295   0.8382      ?      ? 
1 1 1   10   21   15 o   3.1306   1.0092   14.829   7.1876   0.0000   0.0000   14.829   7.1876  ?   ?    3.1306   1.0092      ?      ? 
1 1 1   10   22    0 o   5.8040   0.5589   33.193   5.0607   22.800   7.4495   42.100   6.8964   5.2554   0.9718   6.3526   0.5524 -0.000000 0.000000 
1 1 1   10   22    1 o   7.7050   0.2411   60.473   3.7065   57.236   5.3192   63.529   5.1677   7.4990   0.3547   7.9110   0.3266 -0.4120154 0.4821423 
1 1 1   10   22    2 o   7.1690   0.3286   51.328   4.4331   58.000   7.9007   48.262   5.3556   7.4660   0.5291   6.8720   0.3897 0.5940228 0.6571154 
1 1 1   10   22    3 o   14.977   0.2047  229.899   5.5562  220.700   10.215  233.764   6.6213   14.721   0.3470   15.234   0.2173 -0.5135565 0.4093947 
1 1 1   10   22    4 o   5.9817   0.4113   36.758   4.9204   0.0000   0.0000   36.758   4.9204  ?   ?    5.9817   0.4113      ?      ? 
1 1 1   10   22    5 o   6.5695   0.3942   45.765   4.6602   45.000   8.6632   46.076   5.5282   6.4527   0.6713   6.6863   0.4134 -0.2336674 0.7883732 
1 1 1   10   22    6 o   9.1788   0.3189   84.188   5.1160   95.400   10.333   80.547   5.8884   9.4826   0.5448   8.8751   0.3317 0.6074572 0.6378881 
1 1 1   10   22    7 o   6.9608   0.3975   52.136   5.2865   52.200   8.8458   52.100   6.5936   6.8886   0.6421   7.0330   0.4688 -0.1443582 0.7949748 
1 1 1   10   22    8 o   4.9900   0.5852   27.400   5.8399   0.0000   0.0000   27.400   5.8399  ?   ?    4.9900   0.5852      ?      ? 
1 1 1   10   22    9 f   5.2101   0.4886   29.621   4.1314   35.100   9.1623   28.223   4.6286   5.2832   0.8671   5.1370   0.4505 0.1462331 0.9771664 
1 1 1   10   22   10 f   1.7202   0.5426   0.4648   3.6617  -8.0000   8.3172   2.5000   4.0782   1.6672   0.8077   1.7733   0.7249 -0.1060816 1.085234 
1 1 1   10   22   11 o   2.4509   0.9754   7.1000   7.1687   0.0000   0.0000   7.1000   7.1687  ?   ?    2.4509   0.9754      ?      ? 
1 1 1   10   22   12 o   2.6564   1.0363   9.4000   7.9516   0.0000   0.0000   9.4000   7.9516  ?   ?    2.6564   1.0363      ?      ? 
1 1 1   10   22   14 o   3.7809   0.6934   18.329   4.7669   27.700   9.5116   15.186   5.5086   4.1740   1.1173   3.3878   0.8215 0.7861247 1.386777 
1 1 1   10   23    0 o   4.9552   0.7535   20.299   5.2017   24.500   7.9115   17.100   6.9036   5.3694   1.0187   4.5409   1.1105 -0.000000 0.000000 
1 1 1   10   23    1 o   9.4149   0.2819   88.258   5.0061  103.000   8.9330   81.509   6.0444   9.9192   0.4503   8.9106   0.3392 1.008626 0.5637344 
1 1 1   10   23    2 o   4.6083   0.7056   23.800   6.5034   0.0000   0.0000   23.800   6.5034  ?   ?    4.6083   0.7056      ?      ? 
1 1 1   10   23    3 o   8.0001   0.3538   64.295   5.0603   77.200   9.9684   59.815   5.8733   8.4120   0.5925   7.5882   0.3870 0.8238487 0.7076980 
1 1 1   10   23    4 o   5.6818   0.4806   36.718   5.4059   33.500   7.9387   39.500   7.3818   5.3914   0.7362   5.9722   0.6180 -0.5808167 0.9612510 
1 1 1   10   23    5 o   2.2417   0.8760   5.5000   5.6887   0.0000   0.0000   5.5000   5.6887  ?   ?    2.2417   0.8760      ?      ? 
1 1 1   10   23    6 o   9.6731   0.2986   99.146   5.0990   99.400   9.8098   99.052   5.9687   9.5480   0.5137   9.7981   0.3046 -0.2501059 0.5972196 
1 1 1   10   23    7 o   1.3935   0.6658  -4.8000   5.2150   0.0000   0.0000  -4.8000   5.2150  ?   ?    1.3935   0.6658      ?      ? 
1 1 1   10   23    8 o   6.6621   0.4588   49.432   5.6452   53.600   10.217   47.600   6.7731   6.7057   0.7618   6.6185   0.5117 0.8710861E-01 0.9176740 
1 1 1   10   23    9 o   4.0242   0.6390   21.609   4.1640   19.100   9.6567   22.181   4.6150   3.5220   1.1719   4.5265   0.5098 -1.004493 1.277956 
1 1 1   10   23   10 o   2.6008   0.7298   8.2391   3.9510   0.0000   0.0000   8.2391   3.9510  ?   ?    2.6008   0.7298      ?      ? 
1 1 1   10   23   11 o   3.7190   1.2093   23.400   10.305   23.400   10.305   0.0000   0.0000   3.7190   1.2093  ?   ?       ?      ? 
1 1 1   10   23   12 o   2.5052   0.9764   9.0000   7.0533   9.0000   7.0533   0.0000   0.0000   2.5052   0.9764  ?   ?       ?      ? 
1 1 1   10   24    0 o   3.1701   1.1362   8.6000   6.5119   8.6000   6.5119   0.0000   0.0000   3.1701   1.1362   3.1701   1.1362 -0.000000 0.000000 
1 1 1   10   24    1 o   2.0797   0.5722   4.6534   3.6164  -0.8000   6.9976   6.6408   4.2243   1.8367   0.8419   2.3227   0.7752 -0.4860681 1.144394 
1 1 1   10   24    2 o   4.0943   0.5743   21.107   4.0436   20.100   7.8443   21.471   4.7188   3.7710   1.0168   4.4177   0.5341 -0.6466949 1.148576 
1 1 1   10   24    3 o   6.4584   0.4276   45.851   4.8341   49.300   9.4971   44.645   5.6161   6.4424   0.7371   6.4745   0.4337 -0.3206348E-01 0.8552163 
1 1 1   10   24    4 o   10.335   0.3558  115.649   7.3192  117.300   10.916  114.300   9.8655   10.363   0.5267   10.306   0.4786 0.5737400E-01 0.7116662 
1 1 1   10   24    5 o   4.8553   0.5483   27.324   4.2673   29.800   9.0032   26.607   4.8462   4.7385   0.9823   4.9721   0.4873 -0.2335525 1.096518 
1 1 1   10   24    6 o   4.9522   0.6289   30.404   5.8184   32.400   9.7484   29.300   7.2517   4.8926   1.0289   5.0119   0.7234 -0.1193776 1.257761 
1 1 1   10   24    7 o   2.3983   0.6874   5.9999   4.7931   9.2000   8.6887   4.6000   5.7466   2.6511   1.0674   2.1454   0.8665 0.5056822 1.374815 
1 1 1   10   24    8 o   3.1321   0.6705   10.961   5.5367   26.200   8.6784   0.5000   7.1901   4.3342   1.0184   1.9300   0.8724 2.404223 1.340964 
1 1 1   10   24    9 o   2.6687   0.7172   9.9953   4.9249   11.700   9.6803   9.4000   5.7206   2.7240   1.1155   2.6134   0.9016 0.1106355 1.434321 
1 1 1   10   24   10 o   3.8136   0.7680   24.578   6.5547   18.300   10.655   28.400   8.3139   3.1234   1.2049   4.5037   0.9527 -1.380271 1.536054 
1 1 1   10   25    0 o   5.4136   1.1640   25.900   8.7966   25.900   8.7966   0.0000   0.0000   5.4136   1.1640   5.4136   1.1640 -0.000000 0.000000 
1 1 1   10   25    1 f   6.1072   0.4473   44.054   4.6993   37.300   8.8036   46.745   5.5572   5.5646   0.7910   6.6498   0.4178 -1.085244 0.8946177 
1 1 1   10   25    2 o   6.8514   0.4336   49.861   5.9421   0.0000   0.0000   49.861   5.9421  ?   ?    6.8514   0.4336      ?      ? 
1 1 1   10   25    3 o   4.6287   0.6711   28.606   5.8571   26.700   9.6997   29.700   7.3479   4.2474   1.1242   5.0099   0.7333 -0.7624655 1.342280 
1 1 1   10   25    4 o   4.5640   0.6517   27.541   5.7332   25.900   8.9112   28.700   7.4889   4.2577   1.0525   4.8704   0.7688 -0.6127214 1.303377 
1 1 1   10   25    5 o   5.9064   0.5254   43.905   4.9920   37.100   9.6153   46.416   5.8408   5.2415   0.9523   6.5712   0.4444 -1.329662 1.050899 
1 1 1   10   25    6 o   2.9709   0.8897   12.200   5.7009   0.0000   0.0000   12.200   5.7009  ?   ?    2.9709   0.8897      ?      ? 
1 1 1   10   25    7 o   7.1697   0.4231   55.166   5.1475   67.400   10.871   51.631   5.8441   7.4097   0.7336   6.9296   0.4217 0.4800949 0.8461503 
1 1 1   10   26    0 o   9.8851   0.4829  103.200   9.4957  103.200   9.4957   0.0000   0.0000   9.8851   0.4829   9.8851   0.4829 -0.000000 0.000000 
1 1 1   10   26    1 o   2.4692   1.0238   8.7000   8.2887   8.7000   8.2887   0.0000   0.0000   2.4692   1.0238  ?   ?       ?      ? 
1 1 1   10   26    2 o   7.1396   0.4866   62.072   6.3402   57.700   11.080   64.200   7.7309   6.6761   0.8298   7.6032   0.5084 -0.9270720 0.9731882 
1 1 1   10   26    3 o   2.7794   0.6374   11.136   5.2710  -1.4000   8.5573   18.800   6.6910   1.8895   0.8878   3.6694   0.9149 -1.779936 1.274848 
1 1 1   11    0    1 o   13.332   0.2741  174.666   6.8644  189.600   12.159  167.679   8.3166   13.733   0.4437   12.930   0.3221 -0.000000 0.000000 
1 1 1   11    0    2 o   21.174   0.3530  448.047   14.882  481.700   22.181  420.500   20.068   21.893   0.5072   20.456   0.4912 -0.000000 0.000000 
1 1 1   11    0    3 o   3.2859   0.4918   8.4420   2.2694   7.2000   3.1402   9.8000   3.2835   3.0620   0.7491   3.5097   0.6376 -0.000000 0.000000 
1 1 1   11    0    4 o   5.1653   0.3349   27.500   3.3926   27.300   4.7978   27.700   4.7978   5.1454   0.4756   5.1852   0.4716 -0.000000 0.000000 
1 1 1   11    0    5 o   1.3012   0.6009  -0.3000   2.7422   0.0000   0.0000  -0.3000   2.7422   1.3012   0.6009   1.3012   0.6009 -0.000000 0.000000 
1 1 1   11    0    6 o   15.657   0.3213  226.317   10.041  223.700   14.248  228.900   14.153   15.577   0.4582   15.736   0.4505 -0.000000 0.000000 
1 1 1   11    0    7 o   3.1728   0.5612   7.5383   2.6289   10.500   3.7580   4.7000   3.6790   3.7010   0.7019   2.6447   0.8758 -0.000000 0.000000 
1 1 1   11    0    8 o   3.4813   0.5233   7.7456   2.5449   6.0000   3.3290   10.200   3.9474   3.0864   0.7879   3.8762   0.6888 -0.000000 0.000000 
1 1 1   11    0    9 o   5.3683   0.3548   30.075   3.7066   31.900   5.0816   28.000   5.4184   5.5619   0.4643   5.1747   0.5368 -0.000000 0.000000 
1 1 1   11    0   10 o   4.2416   0.6684   14.600   4.3736   0.0000   0.0000   14.600   4.3736   4.2416   0.6684   4.2416   0.6684 -0.000000 0.000000 
1 1 1   11    0   11 o   1.7087   0.5235   0.5703   2.6070  -0.6000   3.6421   1.8000   3.7333   1.4814   0.6882   1.9361   0.7892 -0.000000 0.000000 
1 1 1   11    0   12 o   1.7721   0.5239   1.1405   1.8746   2.1000   4.6076   0.9501   2.0521   2.1163   0.8703   1.4279   0.5837 -0.000000 0.000000 
1 1 1   11    0   13 o   1.6805   0.4644   8.2434   2.2548   19.900   4.7771   4.9022   2.5576   0.8260   0.5861   2.5350   0.7206 -0.000000 0.000000 
1 1 1   11    0   14 o   2.1898   0.7203   3.5910   2.4823   0.0000   0.0000   3.5910   2.4823   2.1898   0.7203   2.1898   0.7203 -0.000000 0.000000 
1 1 1   11    0   15 o   2.6245   0.9620   4.8000   4.7773   4.8000   4.7773   0.0000   0.0000   2.6245   0.9620   2.6245   0.9620 -0.000000 0.000000 
1 1 1   11    0   16 o   1.7644   0.5795  -0.9304   3.6029   0.9000   5.5072  -2.3000   4.7637   2.0412   0.8962   1.4877   0.7349 -0.000000 0.000000 
1 1 1   11    0   17 o   1.4814   0.5315  -2.8881   3.5230  -4.2000   6.3325  -2.3000   4.2397   1.5915   0.8133   1.3712   0.6846 -0.000000 0.000000 
1 1 1   11    0   18 o   2.3689   0.8475   3.9805   3.6171   0.0000   0.0000   3.9805   3.6171   2.3689   0.8475   2.3689   0.8475 -0.000000 0.000000 
1 1 1   11    0   19 o   3.0263   0.5948   7.4327   2.6873   9.0411   3.5320   5.2218   4.1411   3.3830   0.7537   2.6697   0.9203 -0.000000 0.000000 
1 1 1   11    0   20 o   2.4259   0.6418   4.1112   3.2571   5.9107   4.1433   1.2000   5.2699   2.8173   0.9300   2.0346   0.8847 -0.000000 0.000000 
1 1 1   11    0   21 o   1.9616   0.9389  -1.7000   7.2339   0.0000   0.0000  -1.7000   7.2339   1.9616   0.9389   1.9616   0.9389 -0.000000 0.000000 
1 1 1   11    0   22 o   0.8794   0.5043  -5.3820   3.3815  -5.3820   3.3815   0.0000   0.0000   0.8794   0.5043   0.8794   0.5043 -0.000000 0.000000 
1 1 1   11    0   23 o   3.1701   0.7251   8.8516   3.6065   9.4081   4.1701   7.2000   7.1839   3.3912   0.8956   2.9491   1.1406 -0.000000 0.000000 
1 1 1   11    0   25 o   2.7536   0.7762   6.0693   5.5836  -2.9000   8.8958   11.900   7.1724   1.8723   0.9599   3.6349   1.2201 -0.000000 0.000000 
1 1 1   11    1    0 o   2.4534   0.5290   4.4500   1.9387   5.3000   2.7418   3.6000   2.7418   2.6573   0.7419   2.2496   0.7544 -0.000000 0.000000 
1 1 1   11    1    1 f   15.167   0.2293  230.482   6.9506  233.596   10.039  227.614   9.6332   15.265   0.3288   15.069   0.3196 0.1956806 0.4585790 
1 1 1   11    1    2 o   3.4108   0.2362   11.608   1.5713   11.398   2.0019   11.945   2.5361   3.3720   0.2968   3.4497   0.3676 -0.7769895E-01 0.4724776 
1 1 1   11    1    3 o   18.927   0.2174  359.344   8.0629  358.907   10.404  359.999   12.758   18.919   0.2750   18.935   0.3369 -0.1577187E-01 0.4348584 
1 1 1   11    1    4 o   6.9182   0.2248   48.147   3.1089   48.588   4.3397   47.683   4.4560   6.9514   0.3121   6.8850   0.3236 0.6643963E-01 0.4496116 
1 1 1   11    1    5 o   8.2521   0.2204   69.139   3.6355   70.801   5.2299   67.585   5.0571   8.3473   0.3133   8.1569   0.3100 0.1904287 0.4407165 
1 1 1   11    1    6 o   10.025   0.2136   95.701   4.2831   97.162   6.1062   94.287   6.0093   10.100   0.3023   9.9494   0.3020 0.1510582 0.4272828 
1 1 1   11    1    7 f   2.6330   0.3478   6.9270   1.7707   5.6662   2.5933   8.0281   2.4236   2.3902   0.5534   2.8758   0.4214 -0.4856300 0.6955532 
1 1 1   11    1    8 o   3.3162   0.2755   5.2683   1.7813   3.6145   2.8554   6.3219   2.2791   3.3137   0.4309   3.3188   0.3434 -0.5127430E-02 0.5509414 
1 1 1   11    1    9 o   2.1613   0.4051   4.8991   1.7882   6.0737   2.6693   3.9429   2.4085   2.3824   0.5682   1.9402   0.5777 0.4421356 0.8102742 
1 1 1   11    1   10 o   2.5539   0.5564   6.6500   3.2013   4.6000   4.5273   8.7000   4.5273   2.2510   0.8002   2.8568   0.7734 -0.6058011 1.112838 
1 1 1   11    1   11 o   2.3638   0.4844   4.4050   2.5203   10.200   4.4147   1.6033   3.0697   3.0951   0.7258   1.6324   0.6418 1.462680 0.9688663 
1 1 1   11    1   12 f   2.1742   0.3538   5.0337   1.5088   5.6140   2.0660   4.3705   2.2088   2.3136   0.4627   2.0349   0.5355 0.2786076 0.7076613 
1 1 1   11    1   13 o   2.1797   0.5172   4.8822   2.4428   4.4000   4.9654   5.0362   2.8059   2.2032   0.8290   2.1563   0.6185 0.4686952E-01 1.034324 
1 1 1   11    1   14 o   1.7700   0.7155   2.1000   3.9209   2.1000   3.9209   0.0000   0.0000   1.7700   0.7155  ?   ?       ?      ? 
1 1 1   11    1   15 o   1.6141   0.4391   1.7507   1.9166   1.2591   2.3613   2.7000   3.2813   1.4251   0.5621   1.8032   0.6748 -0.3780606 0.8782734 
1 1 1   11    1   16 o   2.3282   0.5696   5.3643   3.2392   3.7000   5.3318   6.3379   4.0780   2.2057   0.8519   2.4507   0.7563 -0.2449703 1.139200 
1 1 1   11    1   17 o   4.0455   0.2871   16.870   2.2500   11.938   3.1327   22.124   3.2335   3.4171   0.4584   4.6738   0.3459 -1.256708 0.5742660 
1 1 1   11    1   18 o   2.1885   0.5026   4.7730   2.4940   6.4665   3.9734   3.6722   3.2037   2.4390   0.7455   1.9379   0.6744 0.5011027 1.005296 
1 1 1   11    1   19 o   1.8284   0.4506   3.2207   2.0295   2.7700   2.9834   3.6089   2.7690   1.7679   0.6467   1.8890   0.6275 -0.1211320 0.9011029 
1 1 1   11    1   20 o   2.5803   0.5092   6.3640   2.6963   4.1045   3.3047   10.863   4.6635   2.0247   0.6856   3.1358   0.7531 -1.111141 1.018388 
1 1 1   11    1   21 o   4.1148   0.3486   17.961   2.7600   22.814   3.8409   12.778   3.9687   4.7265   0.4063   3.5031   0.5665 1.223445 0.6971111 
1 1 1   11    1   22 o   1.8988   0.5638   1.5068   3.3461   0.7467   3.9928   3.3000   6.1327   1.6380   0.6967   2.1595   0.8865 -0.5214336 1.127510 
1 1 1   11    1   23 o   2.8658   0.7740   10.223   4.5409   10.223   4.5409   0.0000   0.0000   2.8658   0.7740  ?   ?       ?      ? 
1 1 1   11    1   24 o   2.7713   0.5044   9.1479   2.8139   10.538   4.1683   7.9839   3.8142   2.9668   0.7116   2.5758   0.7151 0.3910015 1.008834 
1 1 1   11    1   25 o   1.8271   0.5179   3.2095   2.8166   3.4744   3.4906   2.7152   4.7683   1.8170   0.6924   1.8371   0.7703 -0.2018273E-01 1.035744 
1 1 1   11    2    0 o   6.1802   0.3069   38.850   3.7506   39.000   5.3042   38.700   5.3042   6.1925   0.4331   6.1678   0.4350 -0.000000 0.000000 
1 1 1   11    2    1 o   19.644   0.2192  387.970   8.5134  394.000   11.266  379.942   12.999   19.827   0.2841   19.462   0.3340 0.3653049 0.4384564 
1 1 1   11    2    2 o   15.439   0.2680  244.268   7.1439  249.179   8.2824  230.000   14.119   15.767   0.2626   15.111   0.4672 0.6561108 0.5359216 
1 1 1   11    2    3 o   6.5364   0.2045   42.783   2.5917   42.510   3.2800   43.238   4.2286   6.5114   0.2519   6.5614   0.3222 -0.5004692E-01 0.4089889 
1 1 1   11    2    4 o   7.9561   0.1967   62.874   3.0445   60.385   3.8459   67.050   4.9826   7.7527   0.2480   8.1596   0.3053 -0.4068532 0.3933736 
1 1 1   11    2    5 o   19.584   0.2499  399.407   9.7808  394.804   13.550  404.415   14.133   19.478   0.3478   19.689   0.3589 -0.2108250 0.4997818 
1 1 1   11    2    6 o   9.9941   0.2131   97.563   4.2593   98.849   5.9856   96.244   6.0623   10.058   0.2976   9.9304   0.3052 0.1273794 0.4262767 
1 1 1   11    2    7 o   15.175   0.2316  225.963   7.0265  225.194   9.7789  226.784   10.103   15.145   0.3228   15.206   0.3322 -0.6163216E-01 0.4632334 
1 1 1   11    2    8 o   9.9349   0.2478  104.995   4.9189  104.846   7.1021  105.133   6.8192   9.9148   0.3582   9.9549   0.3425 -0.4013920E-01 0.4955628 
1 1 1   11    2    9 o   4.2541   0.2728   18.322   2.3148   18.232   3.3951   18.400   3.1644   4.2425   0.4001   4.2658   0.3709 -0.2328730E-01 0.5455940 
1 1 1   11    2   10 o   2.9610   0.3796   9.1803   2.1617   6.6526   3.0332   11.789   3.0815   2.5064   0.6107   3.4157   0.4511 -0.9093435 0.7592260 
1 1 1   11    2   11 o   3.8103   0.3285   14.594   2.5035   14.594   2.5035   0.0000   0.0000   3.8103   0.3285  ?   ?       ?      ? 
1 1 1   11    2   12 o   3.2851   0.3006   11.343   1.8614   12.376   2.3433   9.5754   3.0639   3.5037   0.3344   3.0665   0.4996 0.4371798 0.6011673 
1 1 1   11    2   13 o   2.4702   0.4099   6.4229   1.9632   5.3381   2.5128   8.1223   3.1453   2.2132   0.5656   2.7271   0.5935 -0.5138183 0.8198502 
1 1 1   11    2   14 o   3.9625   0.2550   16.201   2.0027   16.874   2.6970   15.374   2.9901   4.0625   0.3319   3.8625   0.3871 0.1999929 0.5099053 
1 1 1   11    2   15 o   4.0700   0.2788   16.376   2.2344   14.274   2.8700   19.611   3.5602   3.7493   0.3827   4.3907   0.4054 -0.6413841 0.5575441 
1 1 1   11    2   16 o   2.7721   0.3896   7.2673   2.0488   5.3932   2.4962   11.136   3.5864   2.2490   0.5577   3.2953   0.5442 -1.046260 0.7792037 
1 1 1   11    2   17 o   2.6160   0.3713   7.4130   1.8794   5.6978   2.8272   8.7711   2.5157   2.2997   0.6061   2.9322   0.4290 -0.6325157 0.7425782 
1 1 1   11    2   18 o   2.9458   0.4085   9.5061   2.3219   11.366   3.1311   7.2340   3.4607   3.3233   0.4711   2.5683   0.6676 0.7550573 0.8170590 
1 1 1   11    2   19 o   2.3959   0.5237   6.1796   2.7396   6.2468   3.5714   6.0835   4.2704   2.3981   0.7007   2.3936   0.7785 0.4437208E-02 1.047358 
1 1 1   11    2   20 o   2.8341   0.4573   7.5555   2.9678   1.3413   3.8909   16.200   4.5891   1.7199   0.7061   3.9483   0.5811 -2.228406 0.9145003 
1 1 1   11    2   21 o   1.9743   0.4747   3.3899   2.5632   6.4783   3.4219  -0.5579   3.8689   2.4341   0.6779   1.5145   0.6647 0.9195687 0.9493811 
1 1 1   11    2   22 o   1.6627   0.4965   0.9985   2.8274   0.5000   4.2640   1.3898   3.7772   1.6558   0.7125   1.6696   0.6916 -0.1377666E-01 0.9929181 
1 1 1   11    2   23 f   2.7327   0.5536   9.2155   3.1500   10.552   4.8852   8.2640   4.1213   2.8798   0.8127   2.5856   0.7519 0.2941782 1.107185 
1 1 1   11    2   24 o   1.4967   0.4455   0.1751   2.5079  -3.5498   3.8268   2.9791   3.3202   1.2273   0.5818   1.7661   0.6748 -0.5388325 0.8909365 
1 1 1   11    2   25 o   1.6798   0.4873   1.5051   2.8651  -2.0842   4.2211   4.5714   3.9014   1.3702   0.6371   1.9893   0.7375 -0.6190450 0.9746336 
1 1 1   11    3    0 o   2.3727   0.3180   21.733   2.8225   23.100   3.8814   20.200   4.1118   4.7454   0.4163   0.0000   0.4808 -0.000000 0.000000 
1 1 1   11    3    1 o   6.8704   0.2382   44.424   2.8450   41.674   3.2476   53.500   5.9000   6.4481   0.2518   7.2928   0.4045 -0.8446426 0.4764909 
1 1 1   11    3    2 o   6.3020   0.1941   40.164   2.4073   41.858   3.1740   37.869   3.6939   6.4617   0.2456   6.1423   0.3007 0.3194132 0.3882465 
1 1 1   11    3    3 o   14.041   0.2601  197.981   7.3036  197.981   7.3036   0.0000   0.0000   14.041   0.2601  ?   ?       ?      ? 
1 1 1   11    3    4 o   3.8145   0.2321   15.096   1.6980   16.118   2.1628   13.453   2.7414   3.9953   0.2707   3.6337   0.3772 0.3615837 0.4642800 
1 1 1   11    3    5 o   5.6144   0.2480   26.420   2.3477   28.132   2.6760   20.700   4.8917   5.6040   0.2388   5.6248   0.4348 -0.2078009E-01 0.4960687 
1 1 1   11    3    6 o   8.0892   0.2212   63.983   3.5670   71.712   5.2417   57.317   4.8681   8.5392   0.3069   7.6392   0.3186 0.8999944 0.4424050 
1 1 1   11    3    7 o   6.1595   0.2329   37.029   2.8671   38.610   4.0746   35.479   4.0350   6.2873   0.3240   6.0317   0.3345 0.2556400 0.4657036 
1 1 1   11    3    8 o   6.7771   0.2831   48.450   3.6881   42.400   5.8732   52.389   4.7390   6.3881   0.4597   7.1661   0.3307 -0.7779622 0.5662612 
1 1 1   11    3    9 o   2.7354   0.4466   8.0963   2.1975   8.4750   2.5489   7.0000   4.3370   2.8926   0.4406   2.5781   0.7769 0.3145742 0.8931444 
1 1 1   11    3   10 o   2.3316   0.4700   5.6685   2.2602   5.7000   3.6372   5.6487   2.8848   2.3487   0.7123   2.3144   0.6134 0.3434825E-01 0.9399883 
1 1 1   11    3   11 f   3.2221   0.3448   11.338   1.9210   12.349   2.3158   9.1101   3.4396   3.5045   0.3304   2.9397   0.6052 0.5647767 0.6895038 
1 1 1   11    3   12 o   1.6701   0.5600   2.7091   2.2045   2.7091   2.2045   0.0000   0.0000   1.6701   0.5600  ?   ?       ?      ? 
1 1 1   11    3   13 o   2.0460   0.3739   4.4634   1.5105   4.1299   1.9234   5.0000   2.4398   1.9538   0.4924   2.1382   0.5628 -0.1844273 0.7478243 
1 1 1   11    3   14 o   1.8633   0.4808   3.3424   2.2714   3.9063   2.7068   2.0000   4.1763   1.9195   0.6194   1.8070   0.7355 0.1125451 0.9615623 
1 1 1   11    3   15 o   2.3740   0.5740   4.7392   3.2189   8.8000   5.5503   2.6811   3.9513   2.8474   0.8829   1.9006   0.7336 0.9467821 1.147923 
1 1 1   11    3   16 o   1.5029   0.4637  -0.4072   2.5805  -1.7000   4.2981   0.3214   3.2268   1.5179   0.6813   1.4879   0.6292 0.3003097E-01 0.9274279 
1 1 1   11    3   17 o   2.8719   0.5500   6.0796   3.0900   16.900   6.4278   2.8276   3.5238   3.8902   0.8499   1.8535   0.6982 2.036731 1.099937 
1 1 1   11    3   18 o   1.7396   0.5007   1.6762   2.6346   1.1000   4.5760   1.9619   3.2223   1.7990   0.7544   1.6802   0.6586 0.1187600 1.001440 
1 1 1   11    3   19 o   2.4918   0.4677   6.9474   2.2594   7.4124   2.6784   5.8000   4.2072   2.6348   0.5267   2.3488   0.7731 0.2860000 0.9354778 
1 1 1   11    3   20 o   3.2632   0.5564   12.569   3.4380   8.7000   6.5997   14.010   4.0277   2.8467   0.9688   3.6797   0.5473 -0.8329904 1.112723 
1 1 1   11    3   21 o   2.1103   0.4914   3.7803   2.8055  -0.7000   4.0221   8.0257   3.9152   1.5292   0.6742   2.6913   0.7152 -1.162069 0.9828987 
1 1 1   11    3   22 o   2.6597   0.5387   7.1838   2.6985   5.9722   3.1054   10.919   5.4523   2.3037   0.6472   3.0157   0.8613 -0.7120323 1.077344 
1 1 1   11    3   23 f   2.1780   0.5860   5.2508   3.3586   4.8052   4.0689   6.2038   5.9498   2.0598   0.7550   2.2962   0.8963 -0.2363434 1.171901 
1 1 1   11    3   24 o   2.4852   0.5191   7.4623   2.7438   7.5312   4.1915   7.4106   3.6295   2.4817   0.7669   2.4887   0.6999 -0.7019520E-02 1.038277 
1 1 1   11    3   25 o   2.9055   0.5244   11.079   4.1649   19.594   5.4766  -0.6000   6.4139   4.0619   0.6741   1.7492   0.8033 2.312739 1.048701 
1 1 1   11    4    0 f   2.3752   0.7083   4.2000   2.4143   0.0000   0.0000   4.2000   2.4143   2.3752   0.7083   2.3752   0.7083 -0.000000 0.000000 
1 1 1   11    4    1 o   9.7451   0.2072   95.423   4.0383   95.063   5.6974   95.787   5.7249   9.7266   0.2929   9.7635   0.2932 -0.3694439E-01 0.4144025 
1 1 1   11    4    2 o   6.4304   0.2479   42.848   2.7883   44.124   3.2639   39.400   5.3642   6.6274   0.2462   6.2333   0.4303 0.3940320 0.4957593 
1 1 1   11    4    3 o   10.465   0.2662  113.446   5.3429  118.847   6.7661  104.500   8.7079   10.832   0.3123   10.099   0.4311 0.7329931 0.5323710 
1 1 1   11    4    4 o   14.642   0.2753  266.379   7.3552  279.917   9.0305  239.700   12.677   15.820   0.2854   13.464   0.4708 2.356218 0.5505568 
1 1 1   11    4    5 o   6.4135   0.2703   38.436   2.7577   37.644   3.0569   41.900   6.3909   6.1783   0.2474   6.6487   0.4806 -0.4704013 0.5405421 
1 1 1   11    4    6 o   12.912   0.2002  165.483   5.0530  169.501   6.5300  159.487   7.9776   13.089   0.2495   12.735   0.3132 0.3532095 0.4004036 
1 1 1   11    4    7 o   9.9934   0.1979   74.812   3.9555   75.847   5.6442   73.813   5.5449   10.067   0.2803   9.9203   0.2795 0.1462030 0.3958504 
1 1 1   11    4    8 o   2.7854   0.5510   8.2600   2.9608   0.0000   0.0000   8.2600   2.9608  ?   ?    2.7854   0.5510      ?      ? 
1 1 1   11    4    9 o   2.0302   0.4757   3.9679   2.3302   5.4000   3.1767   2.3000   3.4283   2.2714   0.6600   1.7891   0.6851 0.4823378 0.9513293 
1 1 1   11    4   10 o   4.0911   0.5754   17.000   4.7084   0.0000   0.0000   17.000   4.7084  ?   ?    4.0911   0.5754      ?      ? 
1 1 1   11    4   11 o   2.6672   0.4392   9.2772   2.3647   1.5000   4.7704   11.811   2.7228   1.9127   0.7831   3.4218   0.3979 -1.509103 0.8784146 
1 1 1   11    4   12 o   2.6393   0.5697   7.6729   3.4638   4.0000   5.4912   10.100   4.4638   2.2429   0.8650   3.0357   0.7416 -0.7928197 1.139389 
1 1 1   11    4   13 o   4.4858   0.2339   20.454   2.0922   18.627   2.8398   22.622   3.0941   4.2675   0.3327   4.7042   0.3289 -0.4366379 0.4678184 
1 1 1   11    4   14 o   1.7172   0.4187   1.6982   1.9278  -0.6720   2.4486   5.5635   3.1269   1.1779   0.5224   2.2565   0.6546 -1.078579 0.8374453 
1 1 1   11    4   15 o   2.0128   0.5386   2.9107   2.7834   2.1331   3.3337   4.7000   5.0572   1.7370   0.6729   2.2885   0.8413 -0.5515310 1.077270 
1 1 1   11    4   16 o   3.0218   0.3515   9.8983   1.9714   7.7756   3.0941   11.349   2.5577   2.6969   0.5900   3.3468   0.3821 -0.6498199 0.7029675 
1 1 1   11    4   17 o   1.7815   0.4333   2.9431   1.8121   2.4902   2.2649   3.7487   3.0206   1.6250   0.5669   1.9381   0.6555 -0.3131646 0.8666258 
1 1 1   11    4   18 o   2.4030   0.5005   7.1658   2.5714  -0.2000   6.4217   8.5724   2.8062   1.9658   0.8597   2.8402   0.5129 -0.8744251 1.001094 
1 1 1   11    4   19 o   2.6920   0.6873   6.3574   4.6131   3.9000   5.6839   11.100   7.8962   2.2376   0.8753   3.1463   1.0598 -0.9087458 1.374509 
1 1 1   11    4   20 o   2.0875   0.5023   3.9231   2.5113   2.4190   3.2037   6.3202   4.0443   1.7482   0.6640   2.4269   0.7539 -0.6786480 1.004632 
1 1 1   11    4   21 f   2.1876   0.5381   4.7365   2.9502   3.1000   4.1820   6.3578   4.1624   1.9583   0.7550   2.4169   0.7669 -0.4586153 1.076147 
1 1 1   11    4   22 o   2.8739   0.6025   7.6637   2.7252   6.7225   2.9121   14.300   7.7328   2.4444   0.6001   3.3034   1.0449 -0.8589914 1.204967 
1 1 1   11    4   23 o   1.6263   0.4805   1.6710   2.5459   1.9226   3.1706   1.2145   4.2715   1.5913   0.6433   1.6613   0.7139 -0.6997859E-01 0.9610112 
1 1 1   11    4   24 o   2.7007   0.4760   8.5089   2.5478   7.4560   3.3645   9.9243   3.9011   2.5117   0.6608   2.8897   0.6854 -0.3780077 0.9520797 
1 1 1   11    4   25 o   1.9742   0.4896   4.4090   2.3928   3.2093   3.1384   6.0745   3.6978   1.7440   0.6585   2.2043   0.7248 -0.4602956 0.9792204 
1 1 1   11    5    0 o   6.9992   0.2973   50.058   4.1260   52.100   5.8973   48.100   5.7747   7.1420   0.4161   6.8564   0.4249 -0.000000 0.000000 
1 1 1   11    5    1 f   16.461   0.3136  275.294   10.324   0.0000   0.0000  275.294   10.324  ?   ?    16.461   0.3136      ?      ? 
1 1 1   11    5    2 o   6.6447   0.2062   45.397   2.7408   45.459   3.8756   45.335   3.8766   6.6494   0.2914   6.6400   0.2919 0.9419918E-02 0.4124847 
1 1 1   11    5    3 o   15.183   0.2345  182.230   6.7784  180.708   8.2900  185.300   11.774   14.576   0.2844   15.791   0.3728 -1.214767 0.4689052 
1 1 1   11    5    4 o   7.7053   0.1869   58.507   2.8397   58.870   3.7198   57.999   4.3964   7.7235   0.2408   7.6872   0.2860 0.3636551E-01 0.3738453 
1 1 1   11    5    5 f   2.2331   0.4060   4.9336   1.8165   5.2623   2.4085   4.5000   2.7665   2.2996   0.5339   2.1667   0.6116 0.1328440 0.8119107 
1 1 1   11    5    6 o   5.2748   0.2669   26.330   2.7823   27.400   4.3239   25.573   3.6347   5.3833   0.4016   5.1662   0.3518 0.2171082 0.5338889 
1 1 1   11    5    7 o   3.0388   0.2623   8.9909   1.5030   8.1685   1.8089   10.825   2.7012   2.8341   0.3191   3.2435   0.4164 -0.4094374 0.5246333 
1 1 1   11    5    8 o   3.2607   0.3127   10.774   2.0389   10.968   2.9025   10.585   2.8648   3.2898   0.4411   3.2317   0.4432 0.5817652E-01 0.6253447 
1 1 1   11    5    9 o   4.6958   0.2665   22.212   2.4969   22.256   3.4211   22.162   3.6525   4.7020   0.3638   4.6897   0.3894 0.1222420E-01 0.5329060 
1 1 1   11    5   10 o   3.0384   0.3896   9.4973   2.3156   10.400   3.3549   8.6759   3.2001   3.2037   0.5236   2.8731   0.5770 0.3306124 0.7791242 
1 1 1   11    5   11 o   5.4567   0.2560   30.030   2.7922   28.688   3.9085   31.428   3.9903   5.3316   0.3665   5.5817   0.3574 -0.2501125 0.5119773 
1 1 1   11    5   12 f   2.2400   0.3854   5.8961   1.7332   7.1425   2.0870   3.1261   3.1112   2.6442   0.3946   1.8359   0.6621 0.8082210 0.7708259 
1 1 1   11    5   13 o   1.7274   0.4198   3.1070   1.7280   3.6511   2.0423   1.7359   3.2419   1.8318   0.5283   1.6230   0.6525 0.2088468 0.8395515 
1 1 1   11    5   14 o   2.0615   0.5414   2.2092   3.3206   7.3000   4.9358  -2.0000   4.4882   2.6024   0.8361   1.5206   0.6881 1.081877 1.082802 
1 1 1   11    5   15 o   1.4480   0.6334  -0.5768   3.4871   0.0000   0.0000  -0.5768   3.4871  ?   ?    1.4480   0.6334      ?      ? 
1 1 1   11    5   16 o   2.6666   0.4106   8.9411   2.0703   3.6726   3.8135   11.143   2.4652   2.0176   0.7322   3.3156   0.3718 -1.298087 0.8212042 
1 1 1   11    5   17 o   1.8085   0.4480   3.2152   2.0878  -0.6735   4.2324   4.4657   2.4001   1.5762   0.6934   2.0408   0.5675 -0.4645903 0.8960280 
1 1 1   11    5   18 o   5.0056   0.2511   26.334   2.4108   21.669   3.7791   29.535   3.1305   4.6055   0.4103   5.4056   0.2896 -0.8000627 0.5021701 
1 1 1   11    5   19 o   2.8463   0.4530   9.1821   2.5395   6.3061   4.0793   11.002   3.2450   2.4236   0.7578   3.2691   0.4963 -0.8454330 0.9059059 
1 1 1   11    5   20 o   2.2285   0.4381   5.3884   2.0503   6.3518   2.8034   4.2804   3.0065   2.4251   0.5848   2.0318   0.6525 0.3933144 0.8761952 
1 1 1   11    5   21 o   3.2147   0.5064   11.498   3.1658   12.255   4.6728   10.856   4.3040   3.3101   0.7258   3.1193   0.7063 0.1907771 1.012775 
1 1 1   11    5   22 o   2.0594   0.5615   4.1175   3.2934   3.2107   4.7334   4.9683   4.5852   1.9617   0.7885   2.1571   0.7996 -0.1953645 1.122992 
1 1 1   11    5   23 o   1.9579   0.4858   4.2062   2.6150   6.3850   3.2872   0.4509   4.3156   2.3142   0.6711   1.6017   0.7025 0.7124361 0.9715587 
1 1 1   11    5   24 o   2.7212   0.5788   9.5317   3.4013   10.128   4.3257   8.5658   5.5053   2.8695   0.7466   2.5730   0.8847 0.2965846 1.157601 
1 1 1   11    5   25 o   2.1950   0.5351   5.6965   2.7184   4.7163   3.3187   7.6949   4.7389   1.9852   0.6866   2.4048   0.8209 -0.4196460 1.070234 
1 1 1   11    6    0 o   11.412   0.2837  122.550   6.4549  118.400   9.1287  126.700   9.1287   11.230   0.4077   11.595   0.3947 -0.000000 0.000000 
1 1 1   11    6    1 o   7.0457   0.1986   47.529   2.7977   48.613   3.9997   46.490   3.9148   7.1242   0.2807   6.9672   0.2809 0.1570077 0.3971470 
1 1 1   11    6    2 o   7.1643   0.2396   49.417   3.2796   51.000   5.5840   48.583   4.0522   7.2822   0.3834   7.0464   0.2875 0.2357841 0.4792409 
1 1 1   11    6    3 o   11.527   0.2835  128.889   6.5254  125.300   8.9308  133.000   9.5578   11.349   0.3935   11.705   0.4083 -0.3561001 0.5669932 
1 1 1   11    6    4 o   5.8906   0.2398   32.527   2.6843   29.624   3.2551   38.700   4.7458   5.4839   0.2968   6.2973   0.3768 -0.8133960 0.4796511 
1 1 1   11    6    5 o   12.449   0.2127  150.010   5.1895  149.060   6.6847  151.452   8.2330   12.362   0.2704   12.537   0.3284 -0.1742849 0.4253442 
1 1 1   11    6    6 o   6.3797   0.2619   41.933   2.8647   42.009   3.2987   41.700   5.7776   6.4376   0.2562   6.3217   0.4570 0.1159420 0.5238873 
1 1 1   11    6    7 o   2.9772   0.3945   9.5815   2.2012   10.568   2.8051   8.0000   3.5513   3.2262   0.4347   2.7282   0.6584 0.4979467 0.7889650 
1 1 1   11    6    8 o   2.9854   0.3343   8.9855   1.9893   8.6261   2.6859   9.4221   2.9606   2.9205   0.4598   3.0503   0.4853 -0.1298423 0.6685522 
1 1 1   11    6    9 o   3.7588   0.2491   13.670   1.7390   12.828   2.0732   15.669   3.1939   3.5745   0.2900   3.9431   0.4050 -0.3685844 0.4981296 
1 1 1   11    6   10 o   3.6379   0.2816   14.043   1.9121   15.743   2.4079   11.143   3.1458   3.9579   0.3042   3.3180   0.4740 0.6398566 0.5632532 
1 1 1   11    6   11 o   3.6366   0.2725   12.071   1.8672   9.6146   2.2297   17.837   3.4165   3.0821   0.3617   4.1912   0.4076 -1.109083 0.5449515 
1 1 1   11    6   12 o   3.2897   0.3714   11.593   2.3640   13.063   3.3068   10.056   3.3809   3.5434   0.4666   3.0359   0.5779 0.5074546 0.7427886 
1 1 1   11    6   13 o   2.2319   0.5298   4.6735   2.7415   8.0000   4.6747   2.9296   3.3846   2.6439   0.8087   1.8199   0.6845 0.8240294 1.059551 
1 1 1   11    6   14 o   2.1104   0.3811   4.9204   1.5753   5.4245   1.9261   3.9018   2.7378   2.2704   0.4401   1.9505   0.6223 0.3198997 0.7621421 
1 1 1   11    6   15 o   2.7483   0.5981   8.0690   3.1942   0.0000   0.0000   8.0690   3.1942  ?   ?    2.7483   0.5981      ?      ? 
1 1 1   11    6   16 f   1.8606   0.4658   3.4186   2.1659   4.5623   2.3957  -1.7000   5.0684   2.0666   0.5639   1.6545   0.7414 0.4120623 0.9315174 
1 1 1   11    6   17 f   1.9125   0.5454   2.4334   2.1521   2.4976   2.2586   1.8000   7.0939   1.6229   0.5661   2.2022   0.9323 -0.5792320 1.090705 
1 1 1   11    6   18 o   2.5874   0.8457   7.2150   5.0373   0.0000   0.0000   7.2150   5.0373  ?   ?    2.5874   0.8457      ?      ? 
1 1 1   11    6   19 o   2.6236   0.4840   7.5283   2.4768   7.2584   4.2885   7.6633   3.0340   2.5801   0.7714   2.6671   0.5849 -0.8703947E-01 0.9680886 
1 1 1   11    6   20 o   2.1955   0.4730   4.3311   2.2457   2.5302   2.7426   7.9951   3.9121   1.6962   0.6201   2.6948   0.7143 -0.9986292 0.9459518 
1 1 1   11    6   21 o   1.6448   0.4888   0.7297   2.1910   0.2508   2.4312   2.8000   5.0550   1.2802   0.5440   2.0094   0.8123 -0.7292424 0.9776688 
1 1 1   11    6   22 o   2.3728   0.5871   6.6977   3.5674   8.8509   4.8848   4.2368   5.2222   2.6598   0.8289   2.0858   0.8317 0.5739446 1.174253 
1 1 1   11    6   23 o   2.0065   0.5837   3.1649   3.9252   0.1000   5.9245   5.5627   5.2403   1.7924   0.8025   2.2205   0.8479 -0.4281142 1.167441 
1 1 1   11    6   24 o   2.3808   0.5580   4.8122   2.9858   1.9022   3.4630   13.243   5.8945   1.6235   0.6663   3.1382   0.8952 -1.514752 1.115962 
1 1 1   11    7    0 f   1.7959   0.3304   13.389   2.2640   12.300   3.1195   14.600   3.2910   3.5918   0.4803   0.0000   0.4538 -0.000000 0.000000 
1 1 1   11    7    1 o   2.7204   0.3547   7.1867   1.8663   5.2000   2.5200   9.6000   2.7774   2.2914   0.5556   3.1493   0.4410 -0.8579187 0.7093281 
1 1 1   11    7    2 o   4.6410   0.2078   21.199   1.9271   19.900   2.6879   22.573   2.7644   4.4960   0.2989   4.7860   0.2888 -0.2899752 0.4156438 
1 1 1   11    7    3 o   6.8871   0.2883   45.546   3.9649   42.600   5.4339   48.900   5.7981   6.6502   0.4085   7.1240   0.4069 -0.4737291 0.5766413 
1 1 1   11    7    4 o   6.3465   0.1889   32.899   2.3972   32.117   3.3397   33.729   3.4429   6.2653   0.2665   6.4276   0.2678 -0.1623473 0.3778414 
1 1 1   11    7    5 f   3.3537   0.3261   11.459   2.1328   10.832   2.6999   12.500   3.4783   3.2445   0.4161   3.4630   0.5022 -0.2185922 0.6521701 
1 1 1   11    7    6 o   10.704   0.2085  115.260   4.3847  114.738   5.6852  116.026   6.8886   10.681   0.2661   10.727   0.3211 -0.4575920E-01 0.4170551 
1 1 1   11    7    7 o   1.5534   0.3075   2.6791   1.2386   4.3000   1.4544  -1.6000   2.3631   2.0348   0.3711   1.0720   0.4906 0.9627870 0.6150958 
1 1 1   11    7    8 o   6.3395   0.2567   38.817   2.7756   37.416   3.1560   43.600   5.8311   6.1071   0.2584   6.5720   0.4436 -0.4649215 0.5133953 
1 1 1   11    7    9 o   3.7102   0.3072   13.880   2.2544   13.792   2.9713   14.000   3.4608   3.6988   0.4017   3.7216   0.4650 -0.2277684E-01 0.6144268 
1 1 1   11    7   10 o   6.2467   0.3251   39.063   3.7567   41.200   6.8232   38.134   4.5002   6.3494   0.5373   6.1440   0.3662 0.2053742 0.6502505 
1 1 1   11    7   11 o   2.9932   0.3346   9.5464   1.7243   9.7527   2.0335   9.0184   3.2527   3.0991   0.3281   2.8872   0.5834 0.2118599 0.6692973 
1 1 1   11    7   12 o   4.4943   0.3884   21.812   3.3293   20.400   5.4878   22.634   4.1881   4.3321   0.6334   4.6564   0.4497 -0.3243761 0.7768079 
1 1 1   11    7   13 o   2.2311   0.4563   4.8753   1.6293   4.7708   1.7428   5.6000   4.5898   2.1238   0.4251   2.3384   0.8076 -0.2145417 0.9126187 
1 1 1   11    7   14 o   2.3916   0.4530   6.7161   2.4416   1.2000   4.6160   8.8591   2.8771   1.8379   0.7632   2.9453   0.4884 -1.107405 0.9060992 
1 1 1   11    7   15 o   2.3643   0.4828   4.8701   2.0374   8.4000   4.5937   4.0057   2.2732   2.7797   0.7894   1.9488   0.5559 0.8308576 0.9655082 
1 1 1   11    7   16 o   2.3842   0.5242   5.6426   2.8528   8.8000   4.3684   3.2945   3.7671   2.8210   0.7580   1.9475   0.7242 0.8734896 1.048376 
1 1 1   11    7   17 f   3.1964   0.2953   10.537   1.8623   8.5944   2.6346   12.477   2.6327   2.8927   0.4554   3.5001   0.3761 -0.6074352 0.5906081 
1 1 1   11    7   18 o   5.0254   0.2426   25.449   2.4252   22.090   3.2975   29.407   3.5792   4.6643   0.3535   5.3864   0.3322 -0.7220774 0.4851128 
1 1 1   11    7   19 o   2.8382   0.3915   8.3030   2.1627   5.6464   2.8687   11.802   3.2919   2.2870   0.6142   3.3893   0.4856 -1.102374 0.7829785 
1 1 1   11    7   20 o   2.3961   0.4359   6.5539   2.4801   9.9393   3.1401   0.9402   4.0435   3.0991   0.5066   1.6932   0.7096 1.405951 0.8718786 
1 1 1   11    7   21 o   1.9416   0.5131   3.4818   2.5950   3.2377   3.2323   3.9244   4.3526   1.8389   0.6731   2.0442   0.7746 -0.2052783 1.026181 
1 1 1   11    7   22 o   2.2673   0.5630   6.0810   2.9123   6.2047   3.3108   5.6580   6.1224   2.2810   0.6769   2.2536   0.9000 0.2735710E-01 1.126090 
1 1 1   11    7   23 f   2.8267   0.4605   9.8055   2.6899   12.943   3.5639   5.6520   4.1004   3.4545   0.5158   2.1990   0.7631 1.255586 0.9210584 
1 1 1   11    7   24 o   2.6802   0.4789   8.9352   2.5094   9.3902   3.0963   8.0640   4.2838   2.8550   0.5623   2.5053   0.7755 0.3496506 0.9578869 
1 1 1   11    8    0 o   2.6757   0.6757   4.8000   2.4733   4.8000   2.4733   0.0000   0.0000   2.6757   0.6757   2.6757   0.6757 -0.000000 0.000000 
1 1 1   11    8    1 o   3.0561   0.2219   7.1608   1.3544   6.8500   1.8533   7.5169   1.9842   2.9775   0.3112   3.1348   0.3165 -0.1573179 0.4438624 
1 1 1   11    8    2 o   8.1935   0.2177   70.584   3.5668   69.915   4.9740   71.291   5.1174   8.1575   0.3049   8.2294   0.3109 -0.7194233E-01 0.4354526 
1 1 1   11    8    3 f   5.0657   0.3130   26.596   3.1689   26.500   4.3944   26.700   4.5741   5.0595   0.4343   5.0718   0.4509 -0.1231956E-01 0.6260442 
1 1 1   11    8    4 f   8.4507   0.2156   72.060   3.6431   74.447   5.2274   69.805   5.0801   8.5869   0.3044   8.3146   0.3055 0.2722607 0.4312471 
1 1 1   11    8    5 o   2.2658   0.4453   5.3313   2.1002   4.3000   2.8278   6.6000   3.1364   2.0437   0.6297   2.4880   0.6298 -0.4442201 0.8905328 
1 1 1   11    8    6 o   2.0228   0.5950   4.2418   2.5675   4.2418   2.5675   0.0000   0.0000   2.0228   0.5950  ?   ?       ?      ? 
1 1 1   11    8    7 o   6.1038   0.2164   37.463   2.6329   36.932   3.8720   37.920   3.5909   6.0623   0.3193   6.1453   0.2922 -0.8305025E-01 0.4328309 
1 1 1   11    8    8 o   4.2716   0.4080   18.567   3.4808   18.000   4.9987   19.100   4.8498   4.2061   0.5942   4.3370   0.5591 -0.1308780 0.8159090 
1 1 1   11    8    9 f   3.9214   0.3425   15.716   2.6611   16.549   3.5907   14.700   3.9635   4.0422   0.4442   3.8006   0.5214 0.2416101 0.6849560 
1 1 1   11    8   10 o   4.2268   0.3077   18.061   2.5596   17.151   3.3032   19.428   4.0495   4.1018   0.4026   4.3517   0.4653 -0.2499342 0.6153104 
1 1 1   11    8   11 o   2.9040   0.5362   8.7199   2.8865   12.700   5.5770   7.2635   3.3735   3.2707   0.8462   2.5373   0.6589 0.7333977 1.072452 
1 1 1   11    8   12 f   2.0089   0.5462   2.4913   2.6795   6.3000   5.6618   1.3920   3.0418   2.4590   0.8923   1.5588   0.6301 0.9002516 1.092331 
1 1 1   11    8   13 o   3.5589   0.4688   11.109   2.2456   10.315   2.3897   17.100   6.5654   3.1897   0.3746   3.9281   0.8596 -0.7383766 0.9376639 
1 1 1   11    8   14 o   2.2025   0.5687   1.3360   2.7978  10.0000   6.6396  -0.5345   3.0851   3.0425   0.9689   1.3626   0.5959 1.679953 1.137453 
1 1 1   11    8   15 o   2.2003   0.8315   4.1000   5.0068   4.1000   5.0068   0.0000   0.0000   2.2003   0.8315  ?   ?       ?      ? 
1 1 1   11    8   16 o   3.1270   0.3780   10.010   2.2799   7.9667   2.9810   12.888   3.5387   2.7207   0.5662   3.5334   0.5008 -0.8126028 0.7559019 
1 1 1   11    8   17 o   3.6891   0.3947   12.132   2.6320   19.400   5.3067   9.7609   3.0311   4.3013   0.6169   3.0770   0.4926 1.224344 0.7893947 
1 1 1   11    8   18 o   1.5319   0.5684   1.9488   2.3185   1.9488   2.3185   0.0000   0.0000   1.5319   0.5684  ?   ?       ?      ? 
1 1 1   11    8   19 o   2.1971   0.5959   3.0524   4.1663   7.2907   5.2057  -4.5000   6.9491   2.6109   0.8600   1.7833   0.8251 0.8275455 1.191838 
1 1 1   11    8   20 o   2.6786   0.4980   8.6139   2.7829   10.559   3.4197   4.8000   4.7885   3.1298   0.5672   2.2274   0.8187 0.9024038 0.9959559 
1 1 1   11    8   21 o   2.1520   0.5109   5.1927   2.6046   4.6000   3.8711   5.6829   3.5206   2.0729   0.7396   2.2311   0.7050 -0.1582384 1.021742 
1 1 1   11    8   22 f   2.1505   0.5277   5.3744   3.1168   8.1517   3.9538   0.8158   5.0655   2.5732   0.7329   1.7279   0.7594 0.8453329 1.055399 
1 1 1   11    8   23 o   2.3032   0.6092   5.7158   3.7590   3.6000   4.8180   9.0069   6.0091   1.9758   0.7950   2.6307   0.9231 -0.6548376 1.218310 
1 1 1   11    8   24 o   1.8297   0.5101   3.4172   2.7485   3.4589   3.9424   3.3779   3.8337   1.8388   0.7260   1.8205   0.7168 0.1826906E-01 1.020239 
1 1 1   11    9    0 o   11.651   0.3249  137.756   7.5414  133.800   10.543  141.900   10.791   11.479   0.4609   11.824   0.4579 -0.000000 0.000000 
1 1 1   11    9    1 o   3.3171   0.2328   11.197   1.5297   9.4886   2.1745   12.870   2.1523   3.0620   0.3551   3.5721   0.3013 -0.5101056 0.4656565 
1 1 1   11    9    2 o   6.9325   0.2102   48.386   2.9139   46.570   4.0776   50.280   4.1655   6.7992   0.2999   7.0658   0.2948 -0.2665663 0.4204804 
1 1 1   11    9    3 o   1.7912   0.3483   3.4550   1.3176   4.2496   1.7118   2.3000   2.0637   2.0106   0.4381   1.5717   0.5416 0.4389124 0.6965801 
1 1 1   11    9    4 o   4.3357   0.2168   18.904   1.8790   18.108   2.6494   19.709   2.6653   4.2435   0.3122   4.4280   0.3010 -0.1845050 0.4336237 
1 1 1   11    9    5 f   5.0395   0.2140   25.520   2.1549   24.055   3.0314   27.016   3.0638   4.8928   0.3098   5.1863   0.2954 -0.2934885 0.4280328 
1 1 1   11    9    6 o   8.4845   0.2551   71.986   4.0539   73.700   7.1536   71.175   4.9202   8.5495   0.4184   8.4195   0.2922 0.1299572 0.5102949 
1 1 1   11    9    7 o   3.7949   0.2175   14.515   1.6387   14.888   2.2060   14.057   2.4477   3.8506   0.2864   3.7393   0.3273 0.1112959 0.4349401 
1 1 1   11    9    8 o   6.4233   0.2878   42.367   3.5733   44.592   4.5787   38.900   5.7150   6.6522   0.3441   6.1943   0.4613 0.4578853 0.5755328 
1 1 1   11    9    9 o   5.3015   0.3349   30.606   3.3225   37.999   4.4003   20.800   5.0674   6.1208   0.3595   4.4822   0.5653 1.638579 0.6698846 
1 1 1   11    9   10 o   5.5110   0.3156   29.039   3.3307   23.080   4.0602   41.300   5.8243   4.7220   0.4299   6.3000   0.4622 -1.577961 0.6312732 
1 1 1   11    9   11 o   4.2473   0.3201   18.561   2.7005   15.872   3.6283   21.901   4.0434   3.9017   0.4650   4.5928   0.4402 -0.6911752 0.6402790 
1 1 1   11    9   12 o   2.9511   0.4526   9.5159   2.5611   9.9765   3.3331   8.8518   4.0019   3.0598   0.5655   2.8424   0.7069 0.2174540 0.9052669 
1 1 1   11    9   13 o   5.1510   0.3075   27.316   3.1035   29.008   4.0829   25.001   4.7761   5.3520   0.3814   4.9500   0.4824 0.4019537 0.6150081 
1 1 1   11    9   14 o   4.8741   0.2918   26.661   2.3324   19.590   4.6026   29.104   2.7055   4.3694   0.5267   5.3788   0.2515 -1.009438 0.5836563 
1 1 1   11    9   15 o   4.6063   0.2958   19.622   2.5466   16.334   3.0166   27.775   4.7507   4.0074   0.3764   5.2052   0.4563 -1.197764 0.5915329 
1 1 1   11    9   16 o   1.8836   0.5422   2.3604   2.3773   0.5000   6.9660   2.6057   2.5292   2.0888   0.9047   1.6783   0.5979 0.4104939 1.084393 
1 1 1   11    9   17 o   2.1886   0.5123   4.5364   2.9131   0.6244   4.3148   7.8128   3.9488   1.7128   0.7262   2.6644   0.7227 -0.9516296 1.024537 
1 1 1   11    9   18 o   2.5203   0.4303   6.8702   2.1336   6.8668   2.8509   6.8745   3.2169   2.5248   0.5772   2.5158   0.6383 0.9021997E-02 0.8605627 
1 1 1   11    9   19 o   2.9019   0.6576   9.3235   3.9464   8.1000   8.3871   9.6714   4.4724   2.8549   1.0768   2.9490   0.7550 -0.9410191E-01 1.315132 
1 1 1   11    9   20 f   2.9819   0.3965   9.4470   2.2983   7.3550   3.0919   12.030   3.4358   2.5762   0.6096   3.3875   0.5071 -0.8113098 0.7929515 
1 1 1   11    9   21 o   2.3838   0.5897   6.9175   3.5003   5.7680   5.2161   7.8591   4.7211   2.2502   0.8491   2.5174   0.8185 -0.2672238 1.179355 
1 1 1   11    9   22 o   2.3602   0.5749   6.7796   3.2810   6.8020   4.8720   6.7610   4.4383   2.3631   0.8311   2.3573   0.7945 0.5792618E-02 1.149796 
1 1 1   11    9   23 o   2.4813   0.5711   7.7027   3.4771   4.2399   5.0212   10.893   4.8196   2.0387   0.8147   2.9239   0.8007 -0.8852351 1.142280 
1 1 1   11   10    0 o   4.8461   0.3130   24.215   2.9711   25.300   4.1732   23.100   4.2310   4.9637   0.4277   4.7285   0.4572 -0.000000 0.000000 
1 1 1   11   10    1 f   5.2876   0.2136   28.095   2.2591   27.614   3.1939   28.577   3.1958   5.2420   0.3046   5.3332   0.2996 -0.9112310E-01 0.4272911 
1 1 1   11   10    2 o   5.7648   0.2579   31.715   2.7812   28.870   3.3208   38.400   5.0899   5.3598   0.3098   6.1698   0.4125 -0.8100004 0.5158637 
1 1 1   11   10    3 o   3.3623   0.2315   11.398   1.5505   12.486   2.1860   10.296   2.1994   3.5252   0.3101   3.1994   0.3437 0.3258426 0.4629071 
1 1 1   11   10    4 o   1.6020   0.6264   1.6000   2.9103   0.0000   0.0000   1.6000   2.9103  ?   ?    1.6020   0.6264      ?      ? 
1 1 1   11   10    6 o   6.9227   0.2607   46.498   3.3048   44.054   3.9021   52.700   6.2153   6.6219   0.2946   7.2236   0.4302 -0.6017118 0.5214291 
1 1 1   11   10    7 f   5.6531   0.2097   32.177   2.3701   30.985   3.3458   33.378   3.3580   5.5474   0.3016   5.7589   0.2915 -0.2114811 0.4194576 
1 1 1   11   10    8 o   2.1504   0.5306   3.1120   2.9218   8.3000   4.9281   0.3000   3.6282   2.7445   0.8284   1.5563   0.6631 1.188201 1.061104 
1 1 1   11   10    9 o   2.6620   0.4968   8.0929   2.6932   7.1000   4.0218   8.9000   3.6262   2.5036   0.7467   2.8204   0.6553 -0.3167822 0.9935159 
1 1 1   11   10   10 f   5.6536   0.3130   34.164   3.3986   37.482   4.3899   29.200   5.3693   6.0414   0.3633   5.2659   0.5098 0.7755294 0.6260356 
1 1 1   11   10   11 o   6.5138   0.2961   42.022   3.7227   38.706   4.6147   48.200   6.2993   6.1704   0.3739   6.8572   0.4593 -0.6868110 0.5922893 
1 1 1   11   10   12 o   3.9473   0.4850   17.236   3.4179   18.579   4.1734   14.500   5.9563   4.2649   0.4893   3.6297   0.8375 0.6352503 0.9699695 
1 1 1   11   10   13 o   1.9849   0.5955   0.4034   4.0959   2.6000   6.3057  -1.2000   5.3872   2.2123   0.9025   1.7575   0.7773 0.4547132 1.191097 
1 1 1   11   10   14 o   3.2276   0.4741   11.181   2.9534   9.7210   3.9773   12.976   4.4094   2.9868   0.6809   3.4685   0.6597 -0.4817805 0.9481262 
1 1 1   11   10   15 o   4.1073   0.4474   18.133   3.5367   20.949   4.9417   15.177   5.0637   4.4892   0.5504   3.7254   0.7055 0.7637482 0.8947691 
1 1 1   11   10   16 f   1.8416   0.4629   2.6125   1.9424   1.8140   2.2546   4.9113   3.8255   1.4950   0.5594   2.1882   0.7376 -0.6931840 0.9257741 
1 1 1   11   10   17 o   2.9908   0.4403   8.4488   2.2593   12.489   4.6818   7.2222   2.5795   3.3766   0.7155   2.6049   0.5134 0.7716811 0.8806310 
1 1 1   11   10   18 o   2.4035   0.6206   4.9598   2.7206   4.9124   2.8633   5.4000   8.7282   2.1435   0.6277   2.6635   1.0707 -0.5200078 1.241101 
1 1 1   11   10   19 o   2.2761   0.6040   4.8544   3.7273   5.4643   4.9880   4.0831   5.6089   2.3294   0.8386   2.2228   0.8695 0.1066163 1.208013 
1 1 1   11   10   20 o   1.9391   0.6094  -0.6937   4.8461   3.0000   6.9965  -4.1000   6.7187   2.1805   0.9246   1.6976   0.7941 0.4828767 1.218842 
1 1 1   11   10   21 f   2.2671   0.5714   4.8892   3.0596   2.7900   3.5987   10.364   5.8117   1.7554   0.6934   2.7789   0.9084 -1.023560 1.142802 
1 1 1   11   10   22 f   1.8122   0.4799   3.1918   2.3848   4.3511   3.4080   2.0795   3.3384   1.9788   0.6952   1.6456   0.6619 0.3332103 0.9598911 
1 1 1   11   10   23 o   1.9682   0.4550   4.5887   2.2302   6.3659   2.9134   2.0735   3.4659   2.3071   0.6187   1.6294   0.6674 0.6776891 0.9100416 
1 1 1   11   11    0 o   8.0236   0.2928   65.145   4.6698   65.400   6.6695   64.900   6.5405   8.0383   0.4174   8.0088   0.4108 -0.000000 0.000000 
1 1 1   11   11    1 o   4.3184   0.2900   18.689   2.3338   18.499   2.8214   19.100   4.1531   4.2900   0.3288   4.3468   0.4777 -0.5673790E-01 0.5799559 
1 1 1   11   11    2 o   2.3535   0.4261   5.8500   2.0232   6.6000   2.8612   5.1000   2.8612   2.4996   0.5830   2.2074   0.6216 0.2922120 0.8522565 
1 1 1   11   11    3 o   2.0745   0.4597   4.0033   2.3625   6.9000   3.2601   0.8000   3.4283   2.5517   0.6400   1.5973   0.6600 0.9544371 0.9193400 
1 1 1   11   11    4 o   5.5313   0.2209   30.641   2.4386   33.533   3.5684   28.107   3.3402   5.7756   0.3089   5.2871   0.3159 0.4885597 0.4418299 
1 1 1   11   11    5 o   5.7502   0.2549   33.919   2.8162   35.579   3.5742   31.200   4.5736   5.9466   0.3005   5.5537   0.4118 0.3928204 0.5097628 
1 1 1   11   11    6 o   9.6012   0.1982   92.848   3.8047   91.253   5.3618   94.465   5.3998   9.5178   0.2817   9.6846   0.2788 -0.1667557 0.3963088 
1 1 1   11   11    7 o   3.9352   0.3225   14.950   2.2288   18.100   4.5405   13.950   2.5582   4.1669   0.5448   3.7035   0.3454 0.4634197 0.6450658 
1 1 1   11   11    8 o   1.5254   0.6258   1.2000   3.0542   1.2000   3.0542   0.0000   0.0000   1.5254   0.6258  ?   ?       ?      ? 
1 1 1   11   11    9 o   2.0575   0.5292   4.2438   2.7545   3.3000   4.8250   4.7000   3.3549   2.0251   0.8020   2.0899   0.6905 -0.6474614E-01 1.058303 
1 1 1   11   11   10 o   2.9278   0.6970   9.4000   4.0225   9.4000   4.0225   0.0000   0.0000   2.9278   0.6970  ?   ?       ?      ? 
1 1 1   11   11   11 o   4.5030   0.3668   20.768   3.2583   20.745   4.2707   20.800   5.0401   4.5090   0.4736   4.4971   0.5604 0.1191664E-01 0.7336866 
1 1 1   11   11   12 o   7.7613   0.2789   59.137   4.1594   54.590   5.1259   67.900   7.1169   7.3497   0.3487   8.1730   0.4354 -0.8232393 0.5578268 
1 1 1   11   11   13 o   5.4122   0.4607   29.954   4.9867   29.954   4.9867   0.0000   0.0000   5.4122   0.4607  ?   ?       ?      ? 
1 1 1   11   11   14 o   3.7224   0.4156   14.912   2.9229   19.241   4.1534   10.665   4.1142   4.3233   0.4803   3.1216   0.6784 1.201710 0.8312180 
1 1 1   11   11   15 o   4.2802   0.5330   22.088   3.9050   15.000   6.9851   25.310   4.7098   3.6010   0.9545   4.9594   0.4748 -1.358330 1.066053 
1 1 1   11   11   16 o   1.9810   0.8212   1.7651   5.3320   0.0000   0.0000   1.7651   5.3320  ?   ?    1.9810   0.8212      ?      ? 
1 1 1   11   11   17 o   2.7409   0.4737   7.5104   2.4109   6.3553   2.8677   10.294   4.4521   2.4252   0.5956   3.0567   0.7369 -0.6314409 0.9474638 
1 1 1   11   11   18 o   3.3843   0.4917   11.701   3.2736   18.563   5.2122   7.2308   4.2069   4.2038   0.6199   2.5647   0.7634 1.639096 0.9834352 
1 1 1   11   11   19 f   2.3735   0.6846   4.5362   4.8427   4.1000   8.8940   4.7201   5.7736   2.4744   1.0455   2.2726   0.8840 0.2018821 1.369158 
1 1 1   11   11   20 o   3.0297   0.9403   12.200   6.2929   12.200   6.2929   0.0000   0.0000   3.0297   0.9403  ?   ?       ?      ? 
1 1 1   11   11   21 o   1.8625   0.7965   2.0000   5.2699   2.0000   5.2699   0.0000   0.0000   1.8625   0.7965  ?   ?       ?      ? 
1 1 1   11   11   22 o   2.7843   0.6428   10.354   4.1509   11.914   5.8972   8.8225   5.8436   2.9794   0.9077   2.5891   0.9102 0.3903069 1.285514 
1 1 1   11   11   23 o   2.7273   0.4569   9.1132   2.4365   8.4752   3.7805   9.5665   3.1865   2.5942   0.7086   2.8604   0.5769 -0.2661772 0.9137449 
1 1 1   11   12    1 o   7.7931   0.2554   59.961   3.7683   57.423   4.5915   65.200   6.5956   7.5552   0.3039   8.0309   0.4106 -0.4757056 0.5108369 
1 1 1   11   12    2 o   1.9393   0.3917   4.1080   1.7127   5.5906   2.1605   1.6000   2.8100   2.3032   0.4844   1.5755   0.6157 0.7276795 0.7833725 
1 1 1   11   12    3 o   9.4467   0.1962   89.828   3.7053   87.392   5.2382   92.267   5.2420   9.3177   0.2811   9.5757   0.2737 -0.2579803 0.3923394 
1 1 1   11   12    4 o   1.9652   0.4545   3.8939   2.1737   5.4000   2.8229   1.7000   3.4071   2.2439   0.6121   1.6865   0.6720 0.5574597 0.9089730 
1 1 1   11   12    5 o   9.4245   0.1989   89.539   3.7435   83.700   5.1485   96.089   5.4528   9.0988   0.2829   9.7502   0.2796 -0.6514015 0.3977864 
1 1 1   11   12    6 o   3.8580   0.2813   15.136   2.1241   16.200   3.4187   14.468   2.7108   3.9573   0.4319   3.7588   0.3606 0.1985595 0.5626774 
1 1 1   11   12    7 o   5.2539   0.2200   28.188   2.3111   28.338   3.2289   28.030   3.3094   5.2700   0.3064   5.2379   0.3159 0.3201580E-01 0.4400513 
1 1 1   11   12    8 o   5.9145   0.3272   35.615   3.8352   30.700   5.0519   42.300   5.8922   5.4409   0.4643   6.3882   0.4612 -0.9472384 0.6543847 
1 1 1   11   12   10 o   4.5441   0.4137   21.592   3.5383   22.272   4.3716   20.300   6.0251   4.6738   0.4677   4.4144   0.6824 0.2593789 0.8273033 
1 1 1   11   12   11 o   3.4565   0.5093   14.611   3.2308   17.692   3.9026   7.9000   5.7597   4.1666   0.4683   2.7465   0.9046 1.420175 1.018653 
1 1 1   11   12   12 o   5.9463   0.3420   34.475   3.8859   30.728   4.7352   42.200   6.7999   5.4902   0.4312   6.4024   0.5310 -0.9122334 0.6840896 
1 1 1   11   12   13 o   4.6650   0.4791   25.498   3.8448   29.953   4.7766   17.300   6.4797   5.4074   0.4417   3.9227   0.8504 1.484726 0.9582945 
1 1 1   11   12   14 f   7.5636   0.2201   57.485   3.0572   59.059   5.5924   56.815   3.6510   7.6185   0.3670   7.5087   0.2431 0.1097908 0.4402462 
1 1 1   11   12   15 o   3.7746   0.5745   16.712   2.8500   13.900   8.3871   17.079   3.0304   3.4510   1.0879   4.0981   0.3697 -0.6470759 1.148969 
1 1 1   11   12   16 o   2.1324   0.5989   3.2031   3.8005   1.0000   6.4053   4.4000   4.7213   2.0653   0.8805   2.1995   0.8122 -0.1341231 1.197881 
1 1 1   11   12   17 o   3.6563   0.6045   15.032   4.3367   15.700   6.3165   14.436   5.9646   3.7308   0.8636   3.5819   0.8461 0.1489708 1.208997 
1 1 1   11   12   18 o   3.0043   0.5771   11.206   2.8528   5.6000   8.7570   11.871   3.0174   2.6168   1.0651   3.3918   0.4448 -0.7749844 1.154217 
1 1 1   11   12   19 o   2.8550   0.8409   9.9430   5.1259   0.0000   0.0000   9.9430   5.1259  ?   ?    2.8550   0.8409      ?      ? 
1 1 1   11   12   20 o   3.5019   0.5594   15.170   3.8502   19.280   5.7242   11.775   5.2030   3.9844   0.7457   3.0194   0.8340 0.9649444 1.118794 
1 1 1   11   12   21 o   3.5430   0.6632   12.722   3.6311   24.300   9.7342   10.850   3.9135   4.0421   1.1495   3.0439   0.6617 0.9982269 1.326372 
1 1 1   11   12   22 o   3.3287   0.6811   18.093   5.4804   22.068   6.5483   8.8000   10.013   4.1388   0.8201   2.5185   1.0877 1.620261 1.362215 
1 1 1   11   13    0 o   7.3212   0.4437   54.900   6.4420   0.0000   0.0000   54.900   6.4420   7.3212   0.4437   7.3212   0.4437 -0.000000 0.000000 
1 1 1   11   13    1 o   9.3550   0.2061   88.500   3.8542   85.992   5.3544   91.197   5.5523   9.2179   0.2904   9.4920   0.2925 -0.2741022 0.4121780 
1 1 1   11   13    2 o   10.713   0.2003  116.182   4.2911  120.356   6.1258  112.159   6.0130   10.903   0.2809   10.523   0.2857 0.3800631 0.4006844 
1 1 1   11   13    3 o   2.4535   0.3742   6.5324   1.7885   5.2534   2.4888   7.8982   2.5718   2.1908   0.5645   2.7163   0.4915 -0.5255427 0.7484847 
1 1 1   11   13    4 f   4.0179   0.2885   15.938   2.2616   13.287   2.8438   20.500   3.7307   3.5878   0.3963   4.4481   0.4194 -0.8603575 0.5769944 
1 1 1   11   13    5 o   1.5794   0.4367   1.9110   1.8842   2.0000   2.2467   1.7000   3.4595   1.5068   0.5595   1.6521   0.6706 -0.1453508 0.8733135 
1 1 1   11   13    6 o   1.6203   0.3865   2.6284   1.4865   2.3713   2.0568   2.9095   2.1509   1.5594   0.5405   1.6813   0.5528 -0.1218797 0.7730835 
1 1 1   11   13    7 o   6.9528   0.3206   49.113   4.4282   42.000   5.9566   57.900   6.6207   6.3909   0.4660   7.5147   0.4405 -1.123845 0.6412756 
1 1 1   11   13    8 o   8.3973   0.3943   71.600   6.6217   0.0000   0.0000   71.600   6.6217  ?   ?    8.3973   0.3943      ?      ? 
1 1 1   11   13    9 o   3.7321   0.4156   14.991   2.4827   13.800   5.1646   15.349   2.8312   3.5687   0.7475   3.8954   0.3634 -0.3266768 0.8311880 
1 1 1   11   13   10 o   6.2817   0.2608   39.949   3.2728   37.642   4.6068   42.300   4.6504   6.0967   0.3778   6.4668   0.3596 -0.3700638 0.5215584 
1 1 1   11   13   11 o   2.5757   0.9636   6.1000   6.6888   6.1000   6.6888   0.0000   0.0000   2.5757   0.9636  ?   ?       ?      ? 
1 1 1   11   13   12 f   5.9091   0.3885   35.151   3.4161   37.900   8.4602   34.616   3.7341   5.9718   0.7083   5.8464   0.3193 0.1254821 0.7769989 
1 1 1   11   13   13 o   5.0908   0.3915   27.009   3.9621   27.512   5.3549   26.400   5.8895   5.1551   0.5194   5.0266   0.5858 0.1285167 0.7829257 
1 1 1   11   13   14 o   4.2469   0.5262   19.032   4.2461   17.491   5.3335   21.700   7.0168   4.0747   0.6545   4.4190   0.8242 -0.3443360 1.052480 
1 1 1   11   13   15 o   2.3535   0.4309   6.7814   2.0332   2.3070   4.3420   8.0382   2.3011   1.8995   0.7581   2.8075   0.4098 -0.9079427 0.8617864 
1 1 1   11   13   16 o   4.3007   0.6482   21.903   5.6543   11.000   8.2641   31.500   7.7532   3.1501   1.0839   5.4514   0.7111 -2.301268 1.296320 
1 1 1   11   13   17 o   2.0286   0.8949  -0.4000   7.0944  -0.4000   7.0944   0.0000   0.0000   2.0286   0.8949  ?   ?       ?      ? 
1 1 1   11   13   18 o   3.8508   0.4439   15.340   2.8520   18.234   5.9241   14.466   3.2539   3.9740   0.7732   3.7275   0.4365 0.2464676 0.8878746 
1 1 1   11   13   19 o   2.4878   0.6857   6.5515   4.4638   12.100   8.6012   4.5062   5.2221   2.8811   1.0895   2.0946   0.8328 0.7864492 1.371384 
1 1 1   11   13   20 o   1.7964   0.5568   0.1351   3.9966  -3.5000   5.7020   3.6456   5.6034   1.5455   0.7257   2.0473   0.8447 -0.5018300 1.113648 
1 1 1   11   13   21 o   1.9222   0.7084   4.0323   3.5886   0.0000   0.0000   4.0323   3.5886  ?   ?    1.9222   0.7084      ?      ? 
1 1 1   11   13   22 o   2.0977   0.5430   0.5033   3.0695   13.552   6.2907  -3.5742   3.5165   3.0542   0.9388   1.1413   0.5457 1.912882 1.085905 
1 1 1   11   14    0 o   6.4292   0.3234   43.598   4.0254   49.500   5.4836   36.700   5.9280   6.9439   0.3978   5.9145   0.5099 -0.000000 0.000000 
1 1 1   11   14    1 f   1.4931   0.4072   1.7566   1.7024   1.9838   2.1782   1.4000   2.7291   1.4941   0.5517   1.4921   0.5991 0.2013803E-02 0.8143947 
1 1 1   11   14    2 o   5.5591   0.2289   31.653   2.5339   35.066   3.5843   28.242   3.5827   5.8660   0.3055   5.2522   0.3411 0.6137223 0.4578922 
1 1 1   11   14    3 o   3.9052   0.2661   15.717   2.0617   16.242   2.7761   15.072   3.0787   3.9853   0.3483   3.8250   0.4024 0.1603138 0.5322262 
1 1 1   11   14    4 o   3.6274   0.2764   13.483   2.0011   13.719   2.7605   13.222   2.9049   3.6638   0.3767   3.5910   0.4045 0.7281470E-01 0.5527384 
1 1 1   11   14    5 o   4.4974   0.3465   22.259   2.8098   17.000   4.8396   24.934   3.4509   4.0373   0.5994   4.9576   0.3480 -0.9202785 0.6930860 
1 1 1   11   14    6 o   9.6815   0.2584   96.598   4.2888   98.200   4.9530   91.800   8.5741   9.8785   0.2507   9.4846   0.4520 0.3939352 0.5168712 
1 1 1   11   14    7 o   3.9309   0.3629   15.887   2.6685   15.600   4.6596   16.026   3.2551   3.8880   0.5992   3.9737   0.4096 -0.8573246E-01 0.7258354 
1 1 1   11   14    8 o   9.3837   0.2644   88.575   4.9018   92.500   7.6169   85.800   6.4042   9.5525   0.3987   9.2150   0.3475 0.3374767 0.5288669 
1 1 1   11   14    9 o   5.6511   0.3434   32.289   3.8817   0.0000   0.0000   32.289   3.8817  ?   ?    5.6511   0.3434      ?      ? 
1 1 1   11   14   10 o   4.2866   0.3867   20.618   2.7557   16.200   5.1581   22.383   3.2599   3.8735   0.6912   4.6997   0.3468 -0.8262403 0.7733102 
1 1 1   11   14   11 f   2.4023   0.7528   6.2150   4.0223   6.2150   4.0223   0.0000   0.0000   2.4023   0.7528  ?   ?       ?      ? 
1 1 1   11   14   12 o   3.7942   0.3553   15.004   2.4829   14.499   4.4336   15.235   2.9969   3.7229   0.5954   3.8656   0.3876 -0.1427386 0.7105106 
1 1 1   11   14   13 f   10.232   0.2712  105.001   5.1754  102.232   6.2405  111.100   9.2624   10.051   0.3105   10.413   0.4448 -0.3619051 0.5424017 
1 1 1   11   14   14 f   3.6193   0.6588   14.136   4.5934   14.136   4.5934   0.0000   0.0000   3.6193   0.6588  ?   ?       ?      ? 
1 1 1   11   14   15 o   3.3738   0.5676   12.787   3.7351   11.897   5.8667   13.393   4.8436   3.2471   0.8810   3.5006   0.7160 -0.2535248 1.135226 
1 1 1   11   14   16 o   2.5642   0.5478   7.3380   2.5151   5.0000   6.9193   7.6940   2.6998   2.4471   0.9632   2.6813   0.5222 -0.2341661 1.095642 
1 1 1   11   14   17 o   2.1210   0.6181   2.4388   4.1852   5.6000   6.7179   0.4337   5.3504   2.4240   0.9507   1.8181   0.7901 0.6059093 1.236137 
1 1 1   11   14   18 o   1.9656   0.8081   3.1451   5.1061   0.0000   0.0000   3.1451   5.1061  ?   ?    1.9656   0.8081      ?      ? 
1 1 1   11   14   19 o   1.6034   0.5165  -1.2380   3.6805   0.1066   4.9481  -2.9033   5.5066   1.6637   0.7399   1.5432   0.7209 0.1204985 1.033086 
1 1 1   11   14   20 o   2.7313   0.7238   9.8868   5.0271   9.7049   5.8509   10.400   9.8257   2.7169   0.9123   2.7457   1.1241 -0.2882791E-01 1.447666 
1 1 1   11   14   21 o   1.9140   0.5948   2.1517   2.6810   6.1000   9.2524   1.7899   2.8012   2.3242   1.0238   1.5038   0.6058 0.8204727 1.189622 
1 1 1   11   15    0 o   6.7434   0.3263   46.098   4.3203   42.400   5.6975   51.100   6.6269   6.4296   0.4481   7.0572   0.4744 -0.000000 0.000000 
1 1 1   11   15    1 o   4.1825   0.2863   17.934   2.3540   22.042   3.3699   14.020   3.2896   4.6610   0.3615   3.7039   0.4441 0.9571481 0.5726134 
1 1 1   11   15    2 o   9.3580   0.1912   87.955   3.5619   85.411   4.7776   91.139   5.3444   9.2090   0.2594   9.5070   0.2811 -0.2979441 0.3824813 
1 1 1   11   15    3 o   6.1461   0.2268   38.068   2.7829   36.792   3.8017   39.542   4.0846   6.0365   0.3149   6.2558   0.3265 -0.2192817 0.4535858 
1 1 1   11   15    4 f   10.012   0.2652  102.121   4.4606  102.641   5.0896  100.400   9.2628   10.102   0.2519   9.9213   0.4668 0.1805182 0.5304475 
1 1 1   11   15    5 o   6.1267   0.2306   37.838   2.8060   37.482   3.7462   38.292   4.2353   6.0972   0.3072   6.1563   0.3440 -0.5906725E-01 0.4611957 
1 1 1   11   15    6 o   7.1684   0.3164   51.830   4.5357   0.0000   0.0000   51.830   4.5357  ?   ?    7.1684   0.3164      ?      ? 
1 1 1   11   15    7 o   5.5208   0.3540   31.893   3.7723   28.000   5.9569   34.500   4.8742   5.2144   0.5712   5.8273   0.4182 -0.6129289 0.7079399 
1 1 1   11   15    8 o   6.5806   0.3270   44.991   4.2214   39.500   6.3660   49.300   5.6398   6.1996   0.5134   6.9617   0.4051 -0.7620072 0.6539670 
1 1 1   11   15    9 o   5.4484   0.3582   33.470   3.4963   22.600   5.8065   39.653   4.3791   4.6459   0.6249   6.2510   0.3503 -1.605134 0.7163810 
1 1 1   11   15   10 o   4.2071   0.9513   20.400   7.8162   0.0000   0.0000   20.400   7.8162  ?   ?    4.2071   0.9513      ?      ? 
1 1 1   11   15   11 o   2.9774   0.8891  10.0000   5.6989   0.0000   0.0000  10.0000   5.6989  ?   ?    2.9774   0.8891      ?      ? 
1 1 1   11   15   12 o   4.6525   0.3641   22.837   3.2015   20.751   5.3520   24.000   3.9952   4.4568   0.6004   4.8483   0.4120 -0.3914204 0.7281962 
1 1 1   11   15   13 o   3.8714   0.5407   16.180   3.9805   15.872   5.0252   16.700   6.5213   3.8892   0.6460   3.8536   0.8671 0.3557134E-01 1.081305 
1 1 1   11   15   14 o   4.5089   0.4830   21.421   4.3408   19.200   6.0359   23.800   6.2473   4.2581   0.7088   4.7598   0.6563 -0.5017080 0.9659234 
1 1 1   11   15   15 o   1.8729   0.5698  -0.0428   3.8925   2.4988   5.8380  -2.0772   5.2229   2.1047   0.8646   1.6410   0.7425 0.4637792 1.139637 
1 1 1   11   15   16 o   3.0204   0.5405   9.6994   2.9088   12.136   5.9623   8.9385   3.3322   3.1933   0.8967   2.8476   0.6038 0.3457298 1.081057 
1 1 1   11   15   17 o   2.8810   0.6922   9.3143   6.0632  -3.9000   9.1647   19.600   8.0856   1.9569   0.9193   3.8051   1.0350 -1.848260 1.384310 
1 1 1   11   15   18 o   1.6788   0.7560  -0.3021   5.3423  -0.3021   5.3423   0.0000   0.0000   1.6788   0.7560  ?   ?       ?      ? 
1 1 1   11   15   19 o   2.8875   0.6269   8.7632   3.0812   14.900   8.0910   7.7223   3.3322   3.2101   1.0728   2.5649   0.6490 0.6452260 1.253872 
1 1 1   11   15   20 o   1.8387   0.5682   1.7840   3.9677   2.4258   5.5439   1.1100   5.6809   1.8833   0.8114   1.7942   0.7957 0.8910620E-01 1.136385 
1 1 1   11   16    0 o   3.7094   0.7718   10.900   4.0296   10.900   4.0296   0.0000   0.0000   3.7094   0.7718   3.7094   0.7718 -0.000000 0.000000 
1 1 1   11   16    1 o   8.4024   0.2541   70.774   3.9485   73.000   7.1396   69.793   4.7393   8.4795   0.4210   8.3252   0.2846 0.1542892 0.5081819 
1 1 1   11   16    2 o   5.1157   0.3524   29.254   3.2293   19.900   5.3970   34.471   4.0304   4.3900   0.6147   5.8413   0.3450 -1.451294 0.7048795 
1 1 1   11   16    3 o   3.8414   0.4120   14.974   3.1652   14.974   3.1652   0.0000   0.0000   3.8414   0.4120  ?   ?       ?      ? 
1 1 1   11   16    4 o   7.1547   0.2213   51.557   3.1389   51.002   4.1649   52.286   4.7758   7.1141   0.2927   7.1952   0.3319 -0.8114433E-01 0.4425195 
1 1 1   11   16    5 o   7.8389   0.3100   59.615   3.9546   57.566   4.4166   67.900   8.8814   7.5557   0.2923   8.1221   0.5467 -0.5663905 0.6199589 
1 1 1   11   16    6 o   5.3774   0.3335   26.747   3.3467   38.100   6.2685   22.221   3.9580   6.0859   0.5150   4.6688   0.4239 1.417150 0.6670055 
1 1 1   11   16    7 o   5.9810   0.3831   36.400   4.5820   0.0000   0.0000   36.400   4.5820  ?   ?    5.9810   0.3831      ?      ? 
1 1 1   11   16    8 o   6.7981   0.3155   49.107   3.8878   43.100   6.9491   51.843   4.6906   6.4455   0.5391   7.1508   0.3280 -0.7053728 0.6310011 
1 1 1   11   16    9 o   5.0380   0.7595   27.300   7.6532   0.0000   0.0000   27.300   7.6532  ?   ?    5.0380   0.7595      ?      ? 
1 1 1   11   16   10 o   2.4988   0.5286   5.9064   2.4668   8.9000   5.3008   5.0789   2.7870   2.8267   0.8605   2.1709   0.6143 0.6557620 1.057257 
1 1 1   11   16   11 o   4.3303   0.4367   19.187   3.7823   0.0000   0.0000   19.187   3.7823  ?   ?    4.3303   0.4367      ?      ? 
1 1 1   11   16   12 o   5.1131   0.3384   27.183   3.3898   24.846   5.2091   28.900   4.4644   4.9046   0.5310   5.3215   0.4195 -0.4169388 0.6767275 
1 1 1   11   16   13 o   3.2783   0.7055   11.760   4.4882   11.760   4.4882   0.0000   0.0000   3.2783   0.7055  ?   ?       ?      ? 
1 1 1   11   16   14 o   2.9397   0.5594   9.1953   3.1547   11.279   5.7663   8.3053   3.7687   3.1385   0.8820   2.7409   0.6884 0.3976023 1.118877 
1 1 1   11   16   15 o   3.9995   0.4568   16.137   3.4655   20.928   6.2002   13.960   4.1793   4.3738   0.7088   3.6252   0.5764 0.7485025 0.9135875 
1 1 1   11   16   16 f   2.6318   0.7086   7.9581   5.2675   4.7000   7.1189   11.900   7.8304   2.2874   0.9486   2.9761   1.0529 -0.6886528 1.417233 
1 1 1   11   16   17 o   2.9445   0.5437   12.792   3.5666   3.5000   7.7160   15.317   4.0220   2.1618   0.9440   3.7272   0.5395 -1.565391 1.087329 
1 1 1   11   16   18 o   2.5082   0.7362   6.8479   6.1379   10.300   8.9636   3.8000   8.4223   2.7536   1.0923   2.2628   0.9872 0.4908831 1.472331 
1 1 1   11   16   19 f   2.7751   0.7199   10.094   4.5121   13.900   10.403   9.2122   5.0077   2.9045   1.1684   2.6457   0.8413 0.2587907 1.439779 
1 1 1   11   17    0 o   8.7070   0.3962   76.900   6.8670   0.0000   0.0000   76.900   6.8670   8.7070   0.3962   8.7070   0.3962 -0.000000 0.000000 
1 1 1   11   17    1 o   3.1856   0.3829   10.585   2.3508   8.2212   3.2115   13.314   3.4504   2.7659   0.5980   3.6054   0.4785 -0.8394992 0.7658701 
1 1 1   11   17    2 o   11.378   0.1770  130.465   4.0233  136.345   5.6663  124.485   5.7137   11.639   0.2434   11.117   0.2570 0.5218353 0.3539533 
1 1 1   11   17    3 o   4.9403   0.3379   24.724   3.2505   26.400   5.3029   23.715   4.1139   5.0602   0.5240   4.8204   0.4267 0.2397313 0.6757536 
1 1 1   11   17    4 o   10.279   0.1949  106.127   3.9716  103.021   5.2497  110.284   6.0734   10.109   0.2596   10.449   0.2906 -0.3397446 0.3897158 
1 1 1   11   17    5 f   1.6386   0.4857   0.8261   2.6654   0.3000   4.1111   1.2076   3.5008   1.6444   0.7033   1.6328   0.6700 0.1158643E-01 0.9713709 
1 1 1   11   17    6 o   5.5305   0.3983   31.218   4.4056   0.0000   0.0000   31.218   4.4056  ?   ?    5.5305   0.3983      ?      ? 
1 1 1   11   17    7 f   3.7518   0.5221   15.257   3.7374   17.200   5.8273   13.900   4.8713   3.9437   0.7664   3.5599   0.7091 0.3838153 1.044132 
1 1 1   11   17    8 o   5.7302   0.3416   35.129   3.6065   30.100   6.2136   37.684   4.4289   5.3728   0.5782   6.0875   0.3638 -0.7146978 0.6831543 
1 1 1   11   17    9 f   4.9577   0.5228   25.429   4.9715   20.300   6.3579   33.500   7.9753   4.3000   0.7675   5.6155   0.7101 -1.315505 1.045590 
1 1 1   11   17   10 o   7.2343   0.3055   51.923   4.1216   57.900   7.4607   49.298   4.9445   7.4995   0.4974   6.9692   0.3547 0.5303144 0.6109518 
1 1 1   11   17   11 o   3.9741   0.4834   16.221   3.8420   0.0000   0.0000   16.221   3.8420  ?   ?    3.9741   0.4834      ?      ? 
1 1 1   11   17   12 o   2.5970   0.7246   7.4000   3.9060   0.0000   0.0000   7.4000   3.9060  ?   ?    2.5970   0.7246      ?      ? 
1 1 1   11   17   13 o   2.9610   0.6767   9.9515   4.2262   10.329   4.8220   8.7000   8.7772   3.0230   0.7891   2.8991   1.0996 0.1238961 1.353437 
1 1 1   11   17   14 o   2.8759   0.6844   10.257   4.8418   12.481   5.6871   4.4000   9.2298   3.2418   0.8622   2.5100   1.0630 0.7317619 1.368722 
1 1 1   11   17   15 o   4.2778   0.4823   20.308   3.5650   22.201   6.8556   19.606   4.1738   4.2697   0.8327   4.2859   0.4869 -0.1620436E-01 0.9646369 
1 1 1   11   17   16 o   2.1530   0.6835  -0.7554   5.9938  -6.7000   7.4445   10.200   10.106   1.6128   0.7771   2.6931   1.1247 -1.080238 1.367023 
1 1 1   11   17   17 f   3.1060   0.6475   13.975   5.1160   19.247   6.2725   3.5000   8.8421   3.9416   0.8223   2.2703   1.0004 1.671235 1.294989 
1 1 1   11   17   18 o   2.2851   0.6874   5.3922   5.3021   5.4000   9.2603   5.3883   6.4671   2.3473   1.0293   2.2230   0.9112 0.1242692 1.374723 
1 1 1   11   17   19 o   2.2705   0.9324   6.4982   6.7878   6.4982   6.7878   0.0000   0.0000   2.2705   0.9324  ?   ?       ?      ? 
1 1 1   11   18    1 o   4.8491   0.3595   25.059   3.3039   21.600   5.3979   27.131   4.1780   4.5443   0.5939   5.1539   0.4053 -0.6095796 0.7190378 
1 1 1   11   18    2 o   10.988   0.2190  121.810   4.6191  123.800   7.7207  120.700   5.7646   11.038   0.3497   10.937   0.2635 0.1017418 0.4379033 
1 1 1   11   18    3 o   7.0569   0.2365   50.347   3.3172   48.963   4.4241   52.125   5.0135   6.9513   0.3182   7.1624   0.3500 -0.2110977 0.4730310 
1 1 1   11   18    4 o   7.3983   0.2333   55.474   3.4322   55.172   4.6096   55.851   5.1418   7.3810   0.3123   7.4155   0.3467 -0.3451872E-01 0.4665817 
1 1 1   11   18    5 o   7.2742   0.2996   53.036   4.1008   57.400   7.2493   50.982   4.9729   7.4640   0.4856   7.0843   0.3510 0.3797140 0.5991709 
1 1 1   11   18    6 f   3.2596   0.8018   11.900   5.1910   11.900   5.1910   0.0000   0.0000   3.2596   0.8018  ?   ?       ?      ? 
1 1 1   11   18    7 o   4.1850   0.4187   16.530   3.3302   25.000   5.9162   12.601   4.0292   4.8912   0.6048   3.4788   0.5791 1.412345 0.8373300 
1 1 1   11   18    8 o   7.8037   0.2968   61.076   4.3667   65.500   7.6748   58.958   5.3100   7.9839   0.4806   7.6234   0.3483 0.3605003 0.5935546 
1 1 1   11   18    9 o   9.4981   0.2831   90.800   4.9125   94.600   9.0913   89.233   5.8382   9.6023   0.4734   9.3939   0.3107 0.2083750 0.5662739 
1 1 1   11   18   10 f   4.4234   0.5069   21.753   3.5643   19.700   7.4312   22.367   4.0621   4.1694   0.9162   4.6775   0.4342 -0.5081778 1.013861 
1 1 1   11   18   11 o   2.9655   1.1168   9.0000   9.0138   0.0000   0.0000   9.0000   9.0138  ?   ?    2.9655   1.1168      ?      ? 
1 1 1   11   18   12 o   2.9801   0.9788   10.300   6.7453   10.300   6.7453   0.0000   0.0000   2.9801   0.9788  ?   ?       ?      ? 
1 1 1   11   18   13 o   2.6327   1.0938   6.3000   9.4877   0.0000   0.0000   6.3000   9.4877  ?   ?    2.6327   1.0938      ?      ? 
1 1 1   11   18   14 o   2.6107   0.7006   8.3423   4.8924   7.1597   6.1394   10.400   8.0985   2.4415   0.9212   2.7799   1.0558 -0.3384318 1.401160 
1 1 1   11   18   15 o   2.2051   0.6266   4.7590   4.6432  -1.5000   7.5573   8.5543   5.8850   1.8569   0.8596   2.5532   0.9118 -0.6963320 1.253116 
1 1 1   11   18   16 o   2.3662   0.6374   6.6126   4.1820   6.3072   6.1663   6.8726   5.6907   2.3429   0.9130   2.3896   0.8898 -0.4669094E-01 1.274888 
1 1 1   11   18   17 f   2.5776   0.6831   8.8942   4.7898   10.900   6.9563   7.0859   6.6049   2.7710   0.9911   2.3841   0.9402 0.3868909 1.366108 
1 1 1   11   18   18 o   1.5602   0.5134  -1.6017   3.1588   1.6000   6.6847  -2.5222   3.5842   1.8989   0.8512   1.2215   0.5742 0.6773794 1.026727 
1 1 1   11   19    0 o   9.8702   0.2999   99.742   5.8482   91.500   8.5781  106.900   7.9939   9.4721   0.4552   10.268   0.3905 -0.000000 0.000000 
1 1 1   11   19    1 o   8.3431   0.2902   70.588   4.4849   69.777   5.3961   72.400   8.0651   8.2983   0.3251   8.3879   0.4808 -0.8955288E-01 0.5803797 
1 1 1   11   19    2 o   2.6205   0.7100   7.5469   3.8135   7.5469   3.8135   0.0000   0.0000   2.6205   0.7100  ?   ?       ?      ? 
1 1 1   11   19    3 f   7.6236   0.2395   58.945   3.6510   58.983   5.1126   58.906   5.2156   7.6272   0.3352   7.6200   0.3422 0.7229328E-02 0.4790094 
1 1 1   11   19    4 o   5.2071   0.4427   27.762   4.6104   0.0000   0.0000   27.762   4.6104  ?   ?    5.2071   0.4427      ?      ? 
1 1 1   11   19    5 o   7.4263   0.2930   54.322   4.1207   62.400   7.2801   50.514   4.9985   7.7982   0.4668   7.0544   0.3543 0.7437530 0.5860050 
1 1 1   11   19    6 o   10.221   0.3083  107.549   6.2483  120.800   8.7251   93.600   8.9522   10.889   0.4006   9.5524   0.4686 1.336415 0.6165131 
1 1 1   11   19    7 o   4.5380   0.4042   20.737   3.5276   23.700   6.0107   19.181   4.3569   4.7596   0.6314   4.3164   0.5047 0.4431963 0.8083426 
1 1 1   11   19    8 o   2.6055   0.6474   6.6085   4.2285   4.4000   5.6592   9.4000   6.3625   2.2911   0.8796   2.9198   0.9502 -0.6286972 1.294854 
1 1 1   11   19    9 o   3.7315   0.4962   14.696   3.3693   16.000   6.0679   14.115   4.0512   3.7765   0.8263   3.6864   0.5495 0.9006190E-01 0.9923443 
1 1 1   11   19   10 o   2.4398   0.5464   6.7890   3.4314  -0.9000   6.4204   9.8635   4.0600   1.9001   0.8441   2.9795   0.6942 -1.079407 1.092885 
1 1 1   11   19   11 o   2.9295   0.9856   10.200   6.8293   10.200   6.8293   0.0000   0.0000   2.9295   0.9856  ?   ?       ?      ? 
1 1 1   11   19   12 o   2.6625   1.0137   8.4000   7.4771   8.4000   7.4771   0.0000   0.0000   2.6625   1.0137  ?   ?       ?      ? 
1 1 1   11   19   13 o   1.4695   0.7187  -9.5000   7.0387  -9.5000   7.0387   0.0000   0.0000   1.4695   0.7187  ?   ?       ?      ? 
1 1 1   11   19   14 o   4.8373   0.7190   32.742   6.7487   36.700   8.8358   27.200   10.456   5.4866   0.8052   4.1880   1.1915 1.298657 1.438062 
1 1 1   11   19   15 o   3.2304   0.6128   13.976   4.2200   9.6000   6.5247   17.124   5.5332   2.6975   0.9604   3.7633   0.7613 -1.065765 1.225537 
1 1 1   11   19   16 f   2.7631   0.6612   9.8452   3.9449   12.600   7.9668   8.9503   4.5407   2.8870   1.0567   2.6393   0.7948 0.2477119 1.322303 
1 1 1   11   19   17 o   2.3108   0.9679   6.8000   7.5166   0.0000   0.0000   6.8000   7.5166  ?   ?    2.3108   0.9679      ?      ? 
1 1 1   11   20    0 o   2.8580   0.4837   27.600   4.5987   27.600   6.9296   27.600   6.1475   5.7160   0.7340   0.0000   0.6302 -0.000000 0.000000 
1 1 1   11   20    1 o   17.084   0.1140  292.145   3.8856  300.361   5.7474  285.228   5.2733   17.303   0.1661   16.865   0.1563 0.4384289 0.2280915 
1 1 1   11   20    2 o   4.3083   0.4082   18.854   3.4579   21.600   5.5385   17.100   4.4266   4.5508   0.6085   4.0659   0.5444 0.4849200 0.8164727 
1 1 1   11   20    3 o   16.500   0.1561  274.829   4.9869  278.088   6.3305  269.500   8.0959   16.641   0.1902   16.359   0.2475 0.2826004 0.3121063 
1 1 1   11   20    4 o   4.6377   0.8942   24.100   7.9929   24.100   7.9929   0.0000   0.0000   4.6377   0.8942  ?   ?       ?      ? 
1 1 1   11   20    5 o   8.2483   0.3242   68.881   5.3477   0.0000   0.0000   68.881   5.3477  ?   ?    8.2483   0.3242      ?      ? 
1 1 1   11   20    6 o   8.3969   0.2876   72.914   4.6027   68.600   7.6534   75.358   5.7609   8.1723   0.4683   8.6215   0.3341 -0.4492188 0.5752237 
1 1 1   11   20    7 o   2.2300   0.5835   4.5885   3.3987   4.9000   5.3805   4.3816   4.3840   2.3071   0.8640   2.1528   0.7845 0.1542952 1.167039 
1 1 1   11   20    8 f   2.1245   0.7257   4.6592   3.7035   0.0000   0.0000   4.6592   3.7035  ?   ?    2.1245   0.7257      ?      ? 
1 1 1   11   20    9 o   3.9043   0.5119   15.876   3.6145   20.000   6.7338   14.207   4.2839   4.1545   0.8393   3.6540   0.5862 0.5004816 1.023747 
1 1 1   11   20   10 o   1.9429   0.5666  -0.1206   3.4621   7.5000   6.4536  -3.2000   4.1024   2.5621   0.9488   1.3237   0.6197 1.238328 1.133260 
1 1 1   11   20   11 o   5.0506   0.4943   29.145   4.0154   29.900   8.3240   28.916   4.5840   4.8773   0.8860   5.2238   0.4388 -0.3464589 0.9886566 
1 1 1   11   20   12 o   4.7967   0.7124   33.242   6.6493   39.700   8.6663   24.000   10.368   5.7521   0.7533   3.8414   1.2093 1.910743 1.424764 
1 1 1   11   20   13 o   4.0083   0.7893   23.106   6.3809   22.100   7.8954   25.000   10.835   4.0532   0.9839   3.9633   1.2344 0.8990502E-01 1.578542 
1 1 1   11   20   14 o   4.1026   0.7275   20.573   6.0216   12.200   7.3474   37.700   10.509   2.9467   1.0215   5.2585   1.0361 -2.311753 1.454965 
1 1 1   11   20   15 o   2.6956   0.7638   8.3025   5.6873   20.000   11.062   4.1000   6.6307   3.2935   1.2378   2.0976   0.8951 1.195940 1.527539 
1 1 1   11   21    0 o   4.0565   0.7481   13.295   4.1788   12.000   6.7496   14.100   5.3212   3.9175   1.1873   4.1955   0.9104 -0.000000 0.000000 
1 1 1   11   21    1 o   1.7372   0.4732   0.9951   2.6079  -2.4905   3.5930   4.8757   3.7912   1.2946   0.5970   2.1798   0.7343 -0.8852327 0.9463931 
1 1 1   11   21    2 f   9.5273   0.2181   91.925   4.1534   93.239   5.8224   90.562   5.9265   9.5986   0.3033   9.4560   0.3134 0.1425724 0.4361059 
1 1 1   11   21    3 o   4.2864   0.5320   20.828   3.8520   18.400   7.4049   21.729   4.5104   3.9862   0.9435   4.5866   0.4917 -0.6003881 1.063915 
1 1 1   11   21    4 o   6.9997   0.3958   50.759   5.3973   53.300   8.7532   49.200   6.8558   7.1078   0.6157   6.8917   0.4974 0.2161331 0.7915490 
1 1 1   11   21    5 o   8.9304   0.3175   84.325   5.1334   77.200   9.2981   87.449   6.1567   8.5899   0.5412   9.2710   0.3320 -0.6811457 0.6349591 
1 1 1   11   21    6 f   3.7558   0.6176   15.064   4.6391   0.0000   0.0000   15.064   4.6391  ?   ?    3.7558   0.6176      ?      ? 
1 1 1   11   21    7 o   4.5411   0.5939   23.577   5.2195   17.800   7.0023   30.800   7.8297   3.8280   0.9249   5.2541   0.7451 -1.426019 1.187720 
1 1 1   11   21    8 o   2.4220   0.5598   7.1532   3.1812   3.6000   6.1463   8.4533   3.7180   2.1425   0.8844   2.7016   0.6867 -0.5590036 1.119694 
1 1 1   11   21    9 o   3.3976   0.7045   13.684   5.8088   4.2000   7.4491   28.400   9.2788   2.2330   0.9507   4.5621   1.0400 -2.329180 1.409085 
1 1 1   11   21   10 o   1.7161   0.5512  -0.0153   3.4647   0.2000   7.4846  -0.0740   3.9087   1.9417   0.8826   1.4905   0.6605 0.4512038 1.102387 
1 1 1   11   21   11 o   2.7046   0.6458   8.5536   3.5139   11.800   8.1519   7.8128   3.8943   2.8747   1.0661   2.5344   0.7291 0.3403609 1.291550 
1 1 1   11   21   12 o   2.1492   0.6750   1.0371   5.8221  -3.1000   7.6309   6.8000   9.0064   1.8081   0.8460   2.4902   1.0521 -0.6821424 1.350057 
1 1 1   11   21   13 o   4.5973   0.6864   28.556   6.0942   29.100   9.0228   28.100   8.2640   4.5848   1.0112   4.6098   0.9285 -0.2500486E-01 1.372758 
1 1 1   11   21   14 o   2.1224   0.9753   2.1000   9.4720   0.0000   0.0000   2.1000   9.4720  ?   ?    2.1224   0.9753      ?      ? 
1 1 1   11   22    0 o   2.2348   0.9917   1.5000   6.8863   1.5000   6.8863   0.0000   0.0000   2.2348   0.9917   2.2348   0.9917 -0.000000 0.000000 
1 1 1   11   22    1 o   6.5332   0.2782   43.672   3.6175   38.122   4.9102   50.261   5.3498   6.0771   0.4040   6.9892   0.3827 -0.9120297 0.5564901 
1 1 1   11   22    2 o   2.4892   0.6369   6.7597   4.0332   6.8000   5.2178   6.7000   6.3569   2.4702   0.8606   2.5082   0.9392 -0.3800368E-01 1.273829 
1 1 1   11   22    3 f   5.2895   0.4931   30.748   5.2043   33.600   7.6571   28.300   7.0949   5.5190   0.6937   5.0600   0.7011 0.4590034 0.9862703 
1 1 1   11   22    4 o   3.0389   0.6505   10.738   4.4524   16.600   6.8736   6.5000   5.8442   3.6482   0.9371   2.4297   0.9023 1.218442 1.300905 
1 1 1   11   22    5 o   4.6296   0.6100   27.675   4.2440   22.600   9.5007   28.940   4.7436   4.0207   1.1329   5.2385   0.4528 -1.217771 1.220056 
1 1 1   11   22    6 o   3.5525   0.6197   16.379   4.1721   14.600   8.0481   17.033   4.8788   3.2048   1.0700   3.9003   0.6254 -0.6955066 1.239358 
1 1 1   11   22    7 o   2.9821   0.7399   12.400   6.0532   5.0000   8.6505   19.500   8.4733   2.3260   1.0078   3.6383   1.0836 -1.312279 1.479763 
1 1 1   11   22    8 o   3.5165   0.6556   14.502   4.4412   0.0000   0.0000   14.502   4.4412  ?   ?    3.5165   0.6556      ?      ? 
1 1 1   11   22    9 o   2.1934   0.6197   4.4125   3.8508   7.8000   6.9311   2.9000   4.6313   2.5022   0.9699   1.8845   0.7716 0.6177083 1.239439 
1 1 1   11   22   10 f   2.4130   0.5980   7.3069   3.6766   4.2000   6.5046   8.7656   4.4569   2.1651   0.9031   2.6609   0.7842 -0.4957461 1.196075 
1 1 1   11   22   11 o   2.8959   0.7643   10.428   4.4913   0.0000   0.0000   10.428   4.4913  ?   ?    2.8959   0.7643      ?      ? 
1 1 1   11   22   12 o   3.2429   0.7134   17.183   6.6296   26.100   8.3425   1.9000   10.921   4.2834   0.9931   2.2024   1.0243 2.080980 1.426750 
1 1 1   11   22   13 o   3.0488   0.7698   16.158   6.6236   20.900   8.4496   8.6000   10.668   3.6218   1.0828   2.4757   1.0945 1.146100 1.539610 
1 1 1   11   23    0 o   2.5923   0.7248   5.2975   4.3532   2.2000   7.1774   7.1000   5.4752   2.2428   1.0039   2.9418   1.0457 -0.000000 0.000000 
1 1 1   11   23    1 o   4.9212   0.4869   27.294   4.4666   25.927   5.3870   30.300   7.9900   4.8473   0.5557   4.9951   0.7998 -0.1478872 0.9738641 
1 1 1   11   23    2 o   7.0371   0.3767   52.814   4.6452   57.500   9.1819   51.202   5.3852   7.0935   0.6472   6.9808   0.3857 0.1126642 0.7534339 
1 1 1   11   23    3 o   5.8611   0.4332   36.068   4.5954   45.900   8.9280   32.525   5.3599   6.2425   0.7151   5.4796   0.4891 0.7628355 0.8663540 
1 1 1   11   23    4 o   8.2634   0.5985   76.900   9.8906   76.900   9.8906   0.0000   0.0000   8.2634   0.5985  ?   ?       ?      ? 
1 1 1   11   23    5 f   6.1441   0.4124   38.707   4.5798   51.000   8.9857   34.393   5.3230   6.6358   0.6771   5.6523   0.4709 0.9834714 0.8247031 
1 1 1   11   23    6 o   2.8983   0.6993   11.929   5.5325   3.8000   9.2221   16.500   6.9151   2.3008   1.0174   3.4958   0.9598 -1.195077 1.398645 
1 1 1   11   23    7 o   2.8204   0.6924   8.1751   5.4043   19.800   8.5041   0.3000   6.9994   3.7144   1.0800   1.9264   0.8667 1.787953 1.384765 
1 1 1   11   23    8 o   2.7346   1.0542   10.200   8.1520   0.0000   0.0000   10.200   8.1520  ?   ?    2.7346   1.0542      ?      ? 
1 1 1   11   23    9 o   2.6116   1.0834   9.2000   9.2885   0.0000   0.0000   9.2000   9.2885  ?   ?    2.6116   1.0834      ?      ? 
1 1 1   11   23   10 o   2.5094   0.6241   8.4532   3.7034   8.0000   7.3662   8.6065   4.2842   2.4343   0.9818   2.5846   0.7707 -0.1503088 1.248149 
1 1 1   11   23   11 o   4.0364   0.5750   19.164   4.0187   25.700   8.1289   17.050   4.6231   4.2308   0.9799   3.8419   0.6017 0.3888333 1.149903 
1 1 1   11   24    0 o   2.4758   0.7255   4.4984   4.4741   1.0000   8.5919   5.8000   5.2407   2.2415   1.0488   2.7102   1.0026 -0.000000 0.000000 
1 1 1   11   24    1 o   3.6218   0.6773   14.547   4.2850   24.700   9.3662   11.859   4.8189   4.1396   1.1090   3.1039   0.7778 1.035779 1.354560 
1 1 1   11   24    2 o   2.6818   0.6605   8.4138   3.9223   12.300   7.7600   7.0803   4.5457   2.9565   1.0479   2.4071   0.8041 0.5494072 1.320903 
1 1 1   11   24    3 o   2.8528   0.5741   11.837   4.1549   0.0000   8.3389   15.746   4.7921   2.0336   0.9271   3.6720   0.6775 -1.638456 1.148278 
1 1 1   11   24    5 o   4.0061   0.6144   17.575   4.3812   29.300   8.6199   13.490   5.0874   4.7155   0.9469   3.2968   0.7832 1.418696 1.228808 
1 1 1   11   24    6 o   3.0168   0.6575   7.7847   3.8263   24.300   8.8737   4.0127   4.2408   4.0744   1.0738   1.9591   0.7589 2.115289 1.314916 
1 1 1   11   24    7 o   2.9718   0.7800   13.278   6.1320   19.900   9.8589   9.1000   7.8311   3.4024   1.1831   2.5413   1.0168 0.8610811 1.559962 
1 1 1   11   24    8 o   3.3598   0.7291   17.573   5.2304   17.200   10.365   17.700   6.0582   3.0705   1.1873   3.6491   0.8465 -0.5785840 1.458148 
1 1 1   11   25    0 o   4.1710   0.7781   16.748   4.8006   12.600   8.2129   18.900   5.9165   3.6770   1.2884   4.6649   0.8729 -0.000000 0.000000 
1 1 1   11   25    1 o   4.9288   0.6076   30.576   5.5024   34.400   9.5901   28.700   6.7183   4.9367   1.0055   4.9210   0.6826 0.1568604E-01 1.215285 
1 1 1   11   25    2 o   2.8588   0.6528   11.874   4.1827   9.9000   8.5510   12.495   4.7956   2.5903   1.0532   3.1273   0.7715 -0.5369878 1.305515 
1 1 1   11   25    3 f   8.6742   0.3230   80.401   5.2962   85.800   9.2011   77.726   6.4768   8.7803   0.5240   8.5681   0.3780 0.2122192 0.6460561 
1 1 1   11   25    4 f   2.4596   0.9744   8.5000   7.1254   0.0000   0.0000   8.5000   7.1254  ?   ?    2.4596   0.9744      ?      ? 
1 1 1   11   25    5 o   5.0695   0.6474   34.950   6.2852   34.600   9.7340   35.200   8.2310   4.8527   1.0346   5.2863   0.7785 -0.4335847 1.294766 
1 1 1   12    0    1 f   4.4391   0.2905   18.256   2.4379   19.100   4.0761   17.786   3.0419   4.5566   0.4579   4.3217   0.3576 -0.000000 0.000000 
1 1 1   12    0    2 o   1.4490   0.6208   0.3000   2.5227   0.0000   0.0000   0.3000   2.5227   1.4490   0.6208   1.4490   0.6208 -0.000000 0.000000 
1 1 1   12    0    3 o   5.7521   0.3279   33.016   3.7120   34.800   5.3841   31.400   5.1246   5.9029   0.4626   5.6013   0.4648 -0.000000 0.000000 
1 1 1   12    0    4 o   2.7833   0.5885   5.3054   2.4330   3.8000   3.2230   7.3000   3.7098   2.3932   0.8148   3.1733   0.8495 -0.000000 0.000000 
1 1 1   12    0    5 o   3.0804   0.8756   6.6000   3.7762   6.6000   3.7762   0.0000   0.0000   3.0804   0.8756   3.0804   0.8756 -0.000000 0.000000 
1 1 1   12    0    6 o   3.5087   0.7883  10.0000   3.8260  10.0000   3.8260   0.0000   0.0000   3.5087   0.7883   3.5087   0.7883 -0.000000 0.000000 
1 1 1   12    0    7 f   2.6341   0.8670   5.1000   3.5976   0.0000   0.0000   5.1000   3.5976   2.6341   0.8670   2.6341   0.8670 -0.000000 0.000000 
1 1 1   12    0    8 o   3.6490   0.6133   10.336   3.0757   11.100   4.3899   9.6000   4.3106   3.7675   0.8416   3.5306   0.8924 -0.000000 0.000000 
1 1 1   12    0    9 o   0.0000   0.3939   21.436   3.4110   22.600   4.9713   20.400   4.6890   0.0000   0.5568   0.0000   0.5572 -0.000000 0.000000 
1 1 1   12    0   10 o   4.6426   0.5350   17.457   3.6901   17.700   5.8974   17.300   4.7306   4.6983   0.8564   4.5869   0.6415 -0.000000 0.000000 
1 1 1   12    0   11 o   5.2598   0.5233   28.800   5.3803   28.800   5.3803   0.0000   0.0000   5.2598   0.5233   5.2598   0.5233 -0.000000 0.000000 
1 1 1   12    0   12 o   2.3422   0.4716   23.130   3.9965   29.600   6.1127   18.300   5.2817   0.0000   0.6009   4.6843   0.7270 -0.000000 0.000000 
1 1 1   12    0   13 f   4.2914   0.9812   15.000   5.8070   15.000   5.8070   0.0000   0.0000   4.2914   0.9812   4.2914   0.9812 -0.000000 0.000000 
1 1 1   12    0   14 f   2.3134   0.7869   3.8684   3.0049   0.0000   0.0000   3.8684   3.0049   2.3134   0.7869   2.3134   0.7869 -0.000000 0.000000 
1 1 1   12    0   15 o   3.4259   0.7252   7.1101   3.0259   13.000   6.8276   5.6704   3.3756   4.1010   1.1820   2.7508   0.8405 -0.000000 0.000000 
1 1 1   12    0   16 o   4.1849   0.9561   13.900   5.5190   0.0000   0.0000   13.900   5.5190   4.1849   0.9561   4.1849   0.9561 -0.000000 0.000000 
1 1 1   12    0   17 o   3.1660   0.6388   8.9505   3.2818   4.5000   5.9677   10.880   3.9294   2.6432   1.0321   3.6887   0.7529 -0.000000 0.000000 
1 1 1   12    0   18 o   2.6871   0.6834   4.4213   4.2125   10.700   5.7061  -3.1000   6.2452   3.7079   1.0847   1.6662   0.8315 -0.000000 0.000000 
1 1 1   12    0   19 o   3.4332   0.6236   9.1679   2.9702   7.6833   4.0868   10.830   4.3243   3.1648   0.9154   3.7017   0.8472 -0.000000 0.000000 
1 1 1   12    0   20 o   4.6323   0.5787   15.546   3.7445   24.800   6.8391   11.584   4.4749   5.4465   0.7911   3.8180   0.8448 -0.000000 0.000000 
1 1 1   12    0   21 o   2.7693   0.6623   5.7965   3.0058   5.4982   4.2688   6.0897   4.2330   2.7089   0.9343   2.8297   0.9391 -0.000000 0.000000 
1 1 1   12    0   22 o   2.9370   0.7581   6.8230   4.1690   5.5000   5.5761   8.5000   6.2779   2.6722   1.0163   3.2019   1.1252 -0.000000 0.000000 
1 1 1   12    0   23 o   2.7521   1.1699   5.5000   8.8319   5.5000   8.8319   0.0000   0.0000   2.7521   1.1699   2.7521   1.1699 -0.000000 0.000000 
1 1 1   12    0   24 o   2.6019   0.9593   5.3860   4.7795   0.0000   0.0000   5.3860   4.7795   2.6019   0.9593   2.6019   0.9593 -0.000000 0.000000 
1 1 1   12    1    0 o   7.1411   0.2648   48.734   3.5229   44.200   6.0588   51.050   4.3302   6.9771   0.4382   7.3052   0.2975 -0.000000 0.000000 
1 1 1   12    1    1 o   3.6062   0.3669   11.724   2.6460   11.724   2.6460   0.0000   0.0000   3.6062   0.3669  ?   ?       ?      ? 
1 1 1   12    1    2 o   8.8282   0.1987   76.874   3.4339   79.676   4.4623   72.806   5.3770   9.0047   0.2478   8.6516   0.3108 0.3530912 0.3974414 
1 1 1   12    1    3 o   4.9336   0.2090   23.641   2.0332   22.224   2.6283   25.752   3.2084   4.7471   0.2768   5.1201   0.3133 -0.3729815 0.4181001 
1 1 1   12    1    4 o   3.8637   0.3181   14.464   2.3238   14.548   2.8524   14.300   4.0075   3.8584   0.3696   3.8691   0.5179 -0.1070213E-01 0.6362652 
1 1 1   12    1    5 o   7.1672   0.2320   49.656   3.3248   48.091   4.6534   51.290   4.7522   7.0532   0.3299   7.2813   0.3263 -0.2281265 0.4640195 
1 1 1   12    1    6 o   5.2297   0.2486   28.095   2.5911   25.053   3.6152   31.308   3.7157   4.9326   0.3665   5.5267   0.3362 -0.5941005 0.4972887 
1 1 1   12    1    7 o   4.8273   0.2599   23.493   2.5050   24.977   3.6769   22.207   3.4221   4.9687   0.3700   4.6859   0.3652 0.2828898 0.5198470 
1 1 1   12    1    8 o   2.1002   0.5409   3.6500   2.8635   4.6000   4.7291   3.1000   3.5982   2.2706   0.8167   1.9297   0.7096 0.3408860 1.081873 
1 1 1   12    1    9 f   1.6614   0.4516   1.8630   2.0914   1.5454   2.7482   2.3000   3.2238   1.5628   0.6094   1.7600   0.6667 -0.1971486 0.9032232 
1 1 1   12    1   10 o   1.9086   0.4684   2.9020   2.0870   5.0000   3.7163   1.9356   2.5223   2.2356   0.7262   1.5816   0.5917 0.6540104 0.9367245 
1 1 1   12    1   11 o   1.8531   0.4898   1.3331   2.4178  -0.5974   2.8839   5.9000   4.4357   1.3071   0.5738   2.3992   0.7940 -1.092028 0.9796630 
1 1 1   12    1   12 o   2.0075   0.7542   3.7000   4.1064   0.0000   0.0000   3.7000   4.1064  ?   ?    2.0075   0.7542      ?      ? 
1 1 1   12    1   13 o   1.5716   0.4089   2.1515   1.7854   3.2924   2.1658  -0.2689   3.1544   1.7634   0.5523   1.3798   0.6030 0.3835974 0.8177439 
1 1 1   12    1   14 f   1.7118   0.4543   1.1432   2.4201   4.8322   3.4432  -2.4585   3.4022   2.1640   0.6986   1.2596   0.5809 0.9043289 0.9085706 
1 1 1   12    1   15 f   2.5380   0.5214   5.7807   2.6136   10.200   5.0099   4.1281   3.0636   3.0539   0.8078   2.0220   0.6594 1.031878 1.042790 
1 1 1   12    1   16 o   3.6378   0.3438   13.899   2.4371   11.250   3.6227   16.089   3.2940   3.3010   0.5487   3.9745   0.4144 -0.6735473 0.6876180 
1 1 1   12    1   17 o   1.9403   0.7256   3.2575   3.7923   0.0000   0.0000   3.2575   3.7923  ?   ?    1.9403   0.7256      ?      ? 
1 1 1   12    1   18 o   1.9704   0.5271   3.2623   2.8301   3.0171   4.3554   3.4414   3.7232   1.9809   0.7686   1.9598   0.7216 0.2110827E-01 1.054287 
1 1 1   12    1   19 o   2.3072   0.5793   1.2993   3.4305   11.800   6.7399  -2.3722   3.9853   3.2228   0.9679   1.3915   0.6369 1.831309 1.158647 
1 1 1   12    1   20 f   3.4378   0.3567   12.575   2.3187   9.2942   3.2923   15.804   3.2661   2.9418   0.5802   3.9337   0.4152 -0.9918709 0.7134222 
1 1 1   12    1   21 o   2.1190   0.6017   2.8263   3.6936   5.7000   6.4971   1.4540   4.4898   2.4406   0.9410   1.7973   0.7500 0.6433363 1.203363 
1 1 1   12    1   22 o   2.6341   0.5273   8.5097   3.3229   2.9000   4.9465   13.123   4.4858   1.9269   0.7942   3.3413   0.6940 -1.414360 1.054677 
1 1 1   12    1   23 f   1.7493   0.5240   1.6924   3.1859   0.9303   4.6550   2.3639   4.3696   1.6979   0.7374   1.8007   0.7447 -0.1027803 1.048051 
1 1 1   12    1   24 o   2.2108   0.4699   5.3234   2.3443   8.8409   3.6814   2.9242   3.0404   2.7071   0.6807   1.7145   0.6479 0.9925482 0.9397435 
1 1 1   12    2    0 o   5.9036   0.3253   34.563   3.8144   0.0000   0.0000   34.563   3.8144   5.9036   0.3253   5.9036   0.3253 -0.000000 0.000000 
1 1 1   12    2    1 o   11.661   0.1945  133.938   4.4893  139.850   6.0066  126.457   6.7570   11.933   0.2517   11.388   0.2967 0.5452175 0.3890416 
1 1 1   12    2    2 f   5.8373   0.2518   33.638   2.9398   33.638   2.9398   0.0000   0.0000   5.8373   0.2518  ?   ?       ?      ? 
1 1 1   12    2    3 o   7.5907   0.1995   56.600   2.9356   55.848   3.7060   57.865   4.8095   7.5114   0.2467   7.6700   0.3135 -0.1586413 0.3989441 
1 1 1   12    2    4 o   6.2809   0.2483   37.535   2.7024   36.602   3.0988   40.500   5.5220   6.0869   0.2546   6.4748   0.4264 -0.3879509 0.4966166 
1 1 1   12    2    5 f   7.4286   0.2623   49.901   3.7762   49.492   4.7546   50.600   6.2147   7.3006   0.3256   7.5567   0.4112 -0.2561231 0.5245246 
1 1 1   12    2    6 o   5.4596   0.2495   30.455   2.7201   31.386   3.7808   29.455   3.9164   5.5500   0.3406   5.3692   0.3647 0.1807337 0.4990238 
1 1 1   12    2    7 o   6.4145   0.2392   41.387   3.0630   43.080   4.4960   39.921   4.1843   6.5357   0.3440   6.2933   0.3324 0.2424531 0.4783534 
1 1 1   12    2    8 o   1.6878   0.3908   2.0170   1.8505  -1.5126   2.7117   5.0934   2.5316   1.1780   0.5338   2.1977   0.5708 -1.019738 0.7815267 
1 1 1   12    2    9 o   1.4172   0.4053   0.8262   1.8127   1.6690   2.3545  -0.4003   2.8404   1.5064   0.5700   1.3279   0.5764 0.1784941 0.8106070 
1 1 1   12    2   10 o   2.4819   0.5129   6.8327   2.8460   8.8105   3.4745   2.8000   4.9614   2.8839   0.6208   2.0798   0.8166 0.8040714 1.025735 
1 1 1   12    2   11 f   2.0071   0.4011   3.2512   2.0546   8.0689   3.0604  -0.7018   2.7722   2.7475   0.5754   1.2666   0.5590 1.480921 0.8022423 
1 1 1   12    2   12 o   2.1870   0.4548   5.3454   2.0379   5.6194   2.4290   4.6941   3.7453   2.2631   0.5435   2.1108   0.7295 0.1523192 0.9096635 
1 1 1   12    2   13 o   4.1955   0.2651   17.955   2.2154   18.866   3.3161   17.220   2.9773   4.2881   0.3867   4.1030   0.3628 0.1851268 0.5302289 
1 1 1   12    2   14 o   2.1334   0.4504   4.7542   2.0547   4.3779   2.7251   5.2500   3.1281   2.0427   0.6159   2.2241   0.6574 -0.1813476 0.9008539 
1 1 1   12    2   15 f   4.7551   0.2814   23.205   2.6409   25.584   3.5896   20.398   3.8993   5.0304   0.3568   4.4797   0.4352 0.5506039 0.5627729 
1 1 1   12    2   16 o   2.5331   0.4601   6.9650   2.3435   6.9011   3.3261   7.0281   3.3023   2.5214   0.6540   2.5448   0.6473 -0.2342081E-01 0.9201924 
1 1 1   12    2   17 o   2.2510   0.5478   5.1202   3.0691   3.2000   4.6167   6.6410   4.1085   2.0322   0.7905   2.4698   0.7586 -0.4376006 1.095663 
1 1 1   12    2   18 f   2.4841   0.4952   6.7248   2.5529   6.8999   3.8574   6.5883   3.4055   2.5115   0.7266   2.4568   0.6731 0.5468011E-01 0.9904703 
1 1 1   12    2   19 o   2.5289   0.4628   7.1517   2.5344   10.209   3.4143   3.4005   3.7821   3.0921   0.5732   1.9656   0.7267 1.126405 0.9255596 
1 1 1   12    2   20 o   2.0196   0.4894   4.0619   2.3872   3.6765   3.4039   4.4348   3.3487   1.9605   0.6941   2.0787   0.6900 -0.1181672 0.9787470 
1 1 1   12    2   21 o   2.1224   0.4618   4.8260   2.1775   3.7110   2.9806   6.1023   3.1889   1.9031   0.6511   2.3417   0.6552 -0.4385204 0.9236468 
1 1 1   12    2   22 o   2.3305   0.5102   5.9359   2.7472   3.1859   3.5965   9.7878   4.2566   1.8223   0.7008   2.8388   0.7416 -1.016489 1.020339 
1 1 1   12    2   23 o   2.4115   0.5068   7.0699   2.7063   8.6918   3.6605   5.1147   4.0192   2.7064   0.6778   2.1166   0.7537 0.5897980 1.013654 
1 1 1   12    2   24 o   1.6151   0.4870   1.1747   2.6883   0.5192   3.3931   2.2799   4.4059   1.4562   0.6310   1.7740   0.7419 -0.3177775 0.9739524 
1 1 1   12    3    0 o   9.7421   0.3004   93.848   5.8215   93.800   8.0566   93.900   8.4212   9.7371   0.4154   9.7471   0.4339 -0.000000 0.000000 
1 1 1   12    3    1 o   11.590   0.2152  131.979   4.9851  136.456   7.1650  127.777   6.9403   11.780   0.3041   11.399   0.3044 0.3805628 0.4303009 
1 1 1   12    3    2 o   9.0468   0.2410   79.647   3.8329   79.007   4.4463   81.500   7.5621   8.9348   0.2488   9.1588   0.4128 -0.2239923 0.4820172 
1 1 1   12    3    3 o   3.2792   0.6566   10.400   4.1562   10.400   4.1562   0.0000   0.0000   3.2792   0.6566  ?   ?       ?      ? 
1 1 1   12    3    4 o   3.5619   0.3123   12.070   2.1489   12.170   2.7071   11.900   3.5333   3.5571   0.3805   3.5668   0.4953 -0.9696484E-02 0.6245920 
1 1 1   12    3    5 f   7.1681   0.2185   53.585   3.0507   53.028   3.8915   54.473   4.9137   7.1556   0.2719   7.1806   0.3421 -0.2502775E-01 0.4370447 
1 1 1   12    3    6 o   3.6483   0.4286   16.160   2.6876   20.397   3.3654   8.7000   4.4653   4.4826   0.3754   2.8140   0.7707 1.668592 0.8572778 
1 1 1   12    3    7 o   10.434   0.2448  109.255   5.0988  117.853   7.4930  101.840   6.9582   10.815   0.3464   10.054   0.3461 0.7614632 0.4896480 
1 1 1   12    3    8 o   5.1375   0.3087   26.360   2.9906   25.806   3.6462   27.500   5.2273   5.0635   0.3600   5.2114   0.5015 -0.1478329 0.6173879 
1 1 1   12    3    9 f   6.1752   0.2514   38.196   3.0974   40.919   4.5768   35.894   4.2073   6.3771   0.3589   5.9734   0.3522 0.4037127 0.5027882 
1 1 1   12    3   10 o   5.9346   0.2547   35.418   3.0117   31.352   4.1548   39.921   4.3719   5.5748   0.3726   6.2944   0.3473 -0.7195325 0.5093830 
1 1 1   12    3   11 f   2.0188   0.5317   3.5341   2.8934   4.3000   4.0073   2.7000   4.1821   2.1151   0.7527   1.9225   0.7511 0.1926857 1.063374 
1 1 1   12    3   12 o   4.3051   0.2937   19.714   2.4247   21.410   3.1137   17.100   3.8651   4.5714   0.3406   4.0387   0.4785 0.5327220 0.5873187 
1 1 1   12    3   13 o   3.7758   0.3504   14.463   2.4194   8.7026   3.1465   22.796   3.7843   2.8344   0.5747   4.7172   0.4011 -1.882856 0.7008538 
1 1 1   12    3   14 o   2.1444   0.4473   4.0033   2.1955   1.4168   2.7976   8.1503   3.5425   1.5404   0.6105   2.7484   0.6539 -1.207972 0.8946185 
1 1 1   12    3   15 o   2.2944   0.4696   5.7797   2.2937   6.7377   2.8482   4.0116   3.8692   2.5108   0.5790   2.0780   0.7396 0.4328027 0.9392890 
1 1 1   12    3   16 o   3.4909   0.3362   12.744   2.2944   14.116   3.0577   10.977   3.4709   3.7213   0.4108   3.2606   0.5322 0.4606445 0.6723647 
1 1 1   12    3   17 o   2.1828   0.6796   5.0761   3.2846   0.0000   0.0000   5.0761   3.2846  ?   ?    2.1828   0.6796      ?      ? 
1 1 1   12    3   18 f   2.1480   0.4362   4.7072   2.0264   6.8987   3.0753   3.0256   2.6938   2.5200   0.6155   1.7760   0.6184 0.7439535 0.8724699 
1 1 1   12    3   19 o   2.6770   0.7361   7.8650   4.0641   0.0000   0.0000   7.8650   4.0641  ?   ?    2.6770   0.7361      ?      ? 
1 1 1   12    3   20 f   2.4966   0.5490   5.6846   3.0296   3.1738   3.7184   10.643   5.2254   1.9200   0.7184   3.0733   0.8304 -1.153276 1.098063 
1 1 1   12    3   21 f   1.8350   0.4252   3.3388   2.2560   5.9893   2.6351  -3.9367   4.3658   2.3299   0.5701   1.3401   0.6311 0.9897873 0.8504900 
1 1 1   12    3   22 o   2.5567   0.5518   7.8267   3.1185   10.631   4.7605   5.7186   4.1273   2.9126   0.7950   2.2008   0.7655 0.7118757 1.103602 
1 1 1   12    3   23 o   1.6186   0.5159  -0.3034   3.3555  -6.8000   7.2533   1.4655   3.7848   1.6031   0.7710   1.6340   0.6858 -0.3091836E-01 1.031854 
1 1 1   12    3   24 o   2.7820   0.8394   10.245   5.0604   10.245   5.0604   0.0000   0.0000   2.7820   0.8394  ?   ?       ?      ? 
1 1 1   12    4    0 o   1.1889   0.5426  -0.3000   2.1813   0.0000   0.0000  -0.3000   2.1813   1.1889   0.5426   1.1889   0.5426 -0.000000 0.000000 
1 1 1   12    4    1 o   10.494   0.2082  108.235   4.3642  102.876   5.9828  114.328   6.3800   10.216   0.2928   10.771   0.2962 -0.5554085 0.4164686 
1 1 1   12    4    2 o   5.2380   0.3328   26.871   3.4864   26.871   3.4864   0.0000   0.0000   5.2380   0.3328  ?   ?       ?      ? 
1 1 1   12    4    3 o   7.6776   0.2488   55.193   3.3220   53.490   3.8093   60.600   6.7881   7.3786   0.2581   7.9767   0.4255 -0.5981326 0.4976721 
1 1 1   12    4    4 o   3.8955   0.3197   19.410   2.1111   20.713   2.5031   16.200   3.9287   4.3518   0.2876   3.4392   0.5712 0.9126346 0.6394826 
1 1 1   12    4    5 o   7.4160   0.2142   55.777   3.0761   55.865   3.8939   55.630   5.0172   7.4365   0.2618   7.3956   0.3392 0.4096889E-01 0.4284888 
1 1 1   12    4    6 f   9.5507   0.2178   92.469   4.0591   94.772   5.2357   88.999   6.4266   9.7086   0.2696   9.3927   0.3421 0.3158770 0.4355941 
1 1 1   12    4    7 o   3.2974   0.3223   10.967   2.1215   10.089   2.9249   11.942   3.0818   3.1579   0.4631   3.4370   0.4483 -0.2790878 0.6445753 
1 1 1   12    4    8 o   6.8600   0.2408   47.329   3.3030   48.187   4.6579   46.462   4.6845   6.9230   0.3364   6.7970   0.3446 0.1260018 0.4815775 
1 1 1   12    4    9 o   7.1619   0.2407   51.512   3.4430   55.454   4.9683   47.871   4.7756   7.4257   0.3345   6.8980   0.3462 0.5277195 0.4813910 
1 1 1   12    4   10 o   2.9023   0.5302   9.1736   3.1095   10.100   4.2441   8.1000   4.5690   3.0606   0.7075   2.7439   0.7899 0.3167195 1.060397 
1 1 1   12    4   11 o   1.8260   0.4707   3.0214   2.1869   2.8470   2.7888   3.3000   3.5241   1.7471   0.6273   1.9049   0.7020 -0.1578243 0.9413992 
1 1 1   12    4   12 o   3.8687   0.2802   15.838   2.0611   16.815   2.5973   14.175   3.3873   4.0559   0.3202   3.6816   0.4600 0.3742664 0.5604970 
1 1 1   12    4   13 o   1.9974   0.7247   3.6893   3.7346   0.0000   0.0000   3.6893   3.7346  ?   ?    1.9974   0.7247      ?      ? 
1 1 1   12    4   14 o   1.6005   0.6657   0.7871   3.5206   0.0000   0.0000   0.7871   3.5206  ?   ?    1.6005   0.6657      ?      ? 
1 1 1   12    4   15 o   2.1149   0.4422   4.6316   1.9902   4.0222   2.6290   5.4495   3.0460   1.9691   0.6072   2.2607   0.6431 -0.2916759 0.8844321 
1 1 1   12    4   16 o   2.1736   0.4514   4.6046   2.2996   1.5946   3.1402   8.0852   3.3768   1.6196   0.6452   2.7276   0.6315 -1.108049 0.9028189 
1 1 1   12    4   17 o   3.7936   0.4751   16.944   2.9211   12.700   5.8067   18.382   3.3799   3.3435   0.8626   4.2437   0.3982 -0.9001977 0.9501120 
1 1 1   12    4   18 o   3.3212   0.3360   11.338   2.2294   11.402   3.0883   11.269   3.2216   3.3332   0.4633   3.3093   0.4867 0.2386165E-01 0.6719683 
1 1 1   12    4   19 o   2.8349   0.4162   8.7820   2.3419   5.0769   3.3302   12.407   3.2941   2.1922   0.6846   3.4775   0.4736 -1.285206 0.8324826 
1 1 1   12    4   20 o   2.1968   0.5528   5.0190   2.8775  -0.7000   7.1858   6.1113   3.1403   2.0285   0.8974   2.3650   0.6457 -0.3364923 1.105623 
1 1 1   12    4   21 o   3.1733   0.4631   11.813   2.7785   13.575   3.5076   8.8446   4.5526   3.5948   0.4879   2.7518   0.7874 0.8429716 0.9262656 
1 1 1   12    4   22 o   2.2032   0.4493   6.4515   2.5150   8.9371   2.8995  -1.1000   5.0539   2.8192   0.5338   1.5872   0.7229 1.231995 0.8986267 
1 1 1   12    4   23 o   2.7880   0.5749   9.8983   3.3962   10.600   4.2855   8.7143   5.5686   2.9645   0.7281   2.6115   0.8899 0.3530040 1.149826 
1 1 1   12    4   24 o   1.9706   0.4991   4.6336   2.5238   5.5546   2.9331   2.0069   4.9531   2.1520   0.6367   1.7892   0.7688 0.3628122 0.9982629 
1 1 1   12    5    0 o   4.9210   0.4573   24.200   4.4115   24.200   4.4115   0.0000   0.0000   4.9210   0.4573   4.9210   0.4573 -0.000000 0.000000 
1 1 1   12    5    1 o   1.7699   0.3976   2.5835   1.7078   0.3000   2.7034   4.1000   2.2031   1.4653   0.5935   2.0745   0.5293 -0.6091791 0.7951947 
1 1 1   12    5    2 o   4.8533   0.2910   20.872   2.8030   25.000   4.0851   17.200   3.8532   5.2709   0.3875   4.4357   0.4343 0.8352003 0.5820765 
1 1 1   12    5    3 f   7.1624   0.2068   53.440   2.9217   53.442   3.8341   53.437   4.5119   7.1866   0.2667   7.1381   0.3160 0.4852343E-01 0.4135700 
1 1 1   12    5    4 o   3.1073   0.2514   9.5970   1.5067   6.5228   1.9814   13.812   2.3201   2.5252   0.3923   3.6894   0.3144 -1.164210 0.5027677 
1 1 1   12    5    5 o   8.1360   0.2609   67.968   3.7421   69.150   4.3847   64.800   7.1798   8.2909   0.2644   7.9811   0.4498 0.3097949 0.5217714 
1 1 1   12    5    6 o   6.8477   0.2155   47.713   2.8646   49.716   3.6818   44.641   4.5600   7.0369   0.2616   6.6586   0.3424 0.3783207 0.4309158 
1 1 1   12    5    7 f   4.3183   0.2512   19.312   2.0388   20.534   2.5344   17.071   3.4319   4.5227   0.2802   4.1140   0.4171 0.4087005 0.5024786 
1 1 1   12    5    8 f   3.0952   0.3882   7.0687   1.8741   5.6582   2.0302   15.200   4.8744   2.3285   0.4522   3.8620   0.6311 -1.533522 0.7763847 
1 1 1   12    5    9 o   2.7606   0.6303   8.1000   3.4037   0.0000   0.0000   8.1000   3.4037  ?   ?    2.7606   0.6303      ?      ? 
1 1 1   12    5   10 o   2.8154   0.4249   8.2822   2.3885   5.3585   3.2385   11.770   3.5369   2.2461   0.6701   3.3847   0.5225 -1.138695 0.8497196 
1 1 1   12    5   11 o   3.0295   0.3737   10.073   2.1521   7.9523   3.2070   11.810   2.9027   2.6802   0.6118   3.3789   0.4295 -0.6986566 0.7474903 
1 1 1   12    5   12 o   2.7485   0.4715   8.5440   2.0249   8.7088   2.1946   7.6000   5.2518   2.9114   0.3769   2.5855   0.8643 0.3259227 0.9429209 
1 1 1   12    5   13 o   2.2163   0.5461   4.1436   3.0307   7.5000   4.8133   1.9388   3.9012   2.6369   0.8230   1.7957   0.7179 0.8411696 1.092130 
1 1 1   12    5   14 o   1.7391   0.4228   2.8835   1.7679   3.0933   2.3013   2.5813   2.7617   1.7586   0.5714   1.7196   0.6233 0.3901148E-01 0.8455943 
1 1 1   12    5   15 o   2.2859   0.4559   5.6188   2.5759   9.2274   3.3136   0.1072   4.0951   2.9396   0.5842   1.6323   0.7002 1.307377 0.9118677 
1 1 1   12    5   16 o   3.3344   0.5557   10.637   2.8852   9.8502   3.1402   14.900   7.3098   3.0883   0.5084   3.5805   0.9884 -0.4922533 1.111449 
1 1 1   12    5   17 o   4.0352   0.2617   16.599   2.1071   15.485   2.9963   17.689   2.9636   3.8983   0.3843   4.1722   0.3552 -0.2739127 0.5233005 
1 1 1   12    5   18 o   3.8802   0.4853   11.963   3.1634   26.000   7.2218   8.6301   3.5189   4.9428   0.7305   2.8176   0.6391 2.125177 0.9706534 
1 1 1   12    5   19 o   2.4810   0.5873   6.6457   2.8691   0.0000   0.0000   6.6457   2.8691  ?   ?    2.4810   0.5873      ?      ? 
1 1 1   12    5   20 o   2.0057   0.4424   4.1512   2.0090   2.8898   2.7552   5.5830   2.9355   1.7508   0.6240   2.2607   0.6272 -0.5098487 0.8847509 
1 1 1   12    5   21 o   2.4584   0.6712   4.4500   5.3262   12.200   7.5324  -3.3000   7.5324   3.0744   1.0351   1.8424   0.8548 1.231988 1.342415 
1 1 1   12    5   22 o   2.0646   0.5142   4.9334   2.6364   4.9269   3.6172   4.9408   3.8506   2.0603   0.7166   2.0690   0.7377 -0.8697987E-02 1.028430 
1 1 1   12    5   23 f   1.7811   0.5770  -1.2564   4.6051  -1.3000   6.1341  -1.2000   6.9711   1.7294   0.7910   1.8329   0.8402 -0.1035706 1.153975 
1 1 1   12    5   24 o   1.9100   0.5677   1.8859   3.7073  -1.2398   4.7028   7.0172   6.0254   1.4993   0.6883   2.3208   0.9030 -0.8215097 1.135438 
1 1 1   12    6    0 o   8.5396   0.3123   75.477   5.2979   74.500   7.5995   76.400   7.3897   8.4793   0.4510   8.5998   0.4321 -0.000000 0.000000 
1 1 1   12    6    1 o   7.5710   0.2195   58.504   3.3180   63.404   4.7653   53.894   4.6227   7.8825   0.3023   7.2594   0.3184 0.6230989 0.4390220 
1 1 1   12    6    2 o   6.3147   0.2989   41.040   3.7739   40.200   5.3074   41.900   5.3673   6.2484   0.4247   6.3809   0.4206 -0.1325274 0.5977032 
1 1 1   12    6    3 o   2.3752   0.3619   5.9763   1.5779   5.7000   2.8681   6.0962   1.8895   2.3009   0.6124   2.4496   0.3857 -0.1486876 0.7237613 
1 1 1   12    6    4 o   3.4367   0.2592   11.668   1.7437   13.183   2.8312   10.743   2.2132   3.6100   0.3921   3.2635   0.3391 0.3464630 0.5184138 
1 1 1   12    6    5 f   1.8191   0.3739   3.3104   1.4885   2.1000   2.0361   4.7000   2.1816   1.5281   0.5373   2.1101   0.5202 -0.5820512 0.7478772 
1 1 1   12    6    6 o   5.0850   0.2854   27.725   2.4302   29.315   2.8094   23.000   4.8441   5.4051   0.2599   4.7649   0.5083 0.6402278 0.5708961 
1 1 1   12    6    7 o   3.3588   0.3881   11.854   2.3979   12.378   2.9842   10.900   4.0284   3.5031   0.4259   3.2145   0.6490 0.2886381 0.7762492 
1 1 1   12    6    8 f   2.6230   0.3590   7.6415   1.6577   8.3965   1.9794   5.8685   3.0335   2.8888   0.3426   2.3572   0.6310 0.5315475 0.7179726 
1 1 1   12    6    9 o   5.1344   0.2369   25.309   2.2931   22.999   2.7587   30.474   4.1250   4.7797   0.2886   5.4891   0.3757 -0.7094555 0.4737781 
1 1 1   12    6   10 o   1.9912   0.4967   3.7852   2.4030   4.4000   3.9271   3.4172   3.0382   2.1090   0.7457   1.8735   0.6565 0.2355261 0.9934823 
1 1 1   12    6   11 o   3.5511   0.3086   13.181   1.9928   13.261   2.3779   12.993   3.6527   3.5993   0.3303   3.5029   0.5214 0.9638715E-01 0.6172187 
1 1 1   12    6   12 o   1.6614   0.4920  -0.2607   2.4172  -1.5317   2.7618   3.9000   4.9970   1.1736   0.5345   2.1493   0.8262 -0.9757317 0.9840056 
1 1 1   12    6   13 o   2.8518   0.4512   8.7234   2.1524   8.8622   2.4210   8.2000   4.7014   2.9540   0.4098   2.7495   0.8041 0.2044981 0.9024686 
1 1 1   12    6   14 o   3.8955   0.3347   15.864   2.5181   13.681   3.9471   17.362   3.2700   3.6524   0.5404   4.1385   0.3951 -0.4861362 0.6693716 
1 1 1   12    6   15 o   2.8947   0.4576   7.3208   2.2490   5.7510   2.5315   13.200   4.8991   2.3144   0.5542   3.4751   0.7282 -1.160686 0.9151163 
1 1 1   12    6   16 o   2.2872   0.4742   5.9693   2.7243  -0.7000   4.8792   8.9902   3.2838   1.6880   0.7435   2.8865   0.5888 -1.198504 0.9483982 
1 1 1   12    6   17 o   2.5734   0.5060   7.9447   2.5465   2.9000   6.1972   8.9695   2.7933   2.1934   0.8947   2.9535   0.4729 -0.7601600 1.011987 
1 1 1   12    6   18 o   2.0371   0.4274   4.3655   1.8727   5.0715   2.7384   3.7453   2.5668   2.1723   0.6069   1.9020   0.6021 0.2702448 0.8548645 
1 1 1   12    6   19 o   2.7248   0.5925   5.5178   2.8301   3.9501   3.0834   13.900   7.1297   1.9779   0.6623   3.4718   0.9826 -1.493969 1.184907 
1 1 1   12    6   20 o   2.5852   0.4365   7.6063   2.3295   9.7177   3.0564   4.6798   3.5983   3.0545   0.5003   2.1159   0.7154 0.9386721 0.8729783 
1 1 1   12    6   21 o   3.2334   0.6231   11.585   3.6297   16.900   7.6508   10.041   4.1233   3.5475   1.0224   2.9193   0.7125 0.6282384 1.246155 
1 1 1   12    6   22 o   2.4840   0.5468   7.0944   3.0200   4.8026   3.8464   10.778   4.8762   2.0538   0.7367   2.9142   0.8083 -0.8604066 1.093690 
1 1 1   12    6   23 o   2.1092   0.5031   5.2715   2.6062   6.5014   3.3045   3.2472   4.2393   2.3379   0.6714   1.8805   0.7495 0.4573659 1.006246 
1 1 1   12    6   24 o   1.9676   0.5869   3.5373   3.7636   4.2000   6.6158   3.2202   4.5763   2.0781   0.8906   1.8572   0.7645 0.2209090 1.173742 
1 1 1   12    7    0 o   2.3465   0.7207   4.1000   2.4793   4.1000   2.4793   0.0000   0.0000   2.3465   0.7207   2.3465   0.7207 -0.000000 0.000000 
1 1 1   12    7    1 o   4.5576   0.2227   20.927   2.0291   20.211   2.8172   21.700   2.9250   4.4767   0.3147   4.6386   0.3153 -0.1619506 0.4454361 
1 1 1   12    7    2 o   6.4623   0.4226   42.300   5.4622   42.300   5.4622   0.0000   0.0000   6.4623   0.4226  ?   ?       ?      ? 
1 1 1   12    7    3 o   4.7120   0.2932   23.660   2.5357   19.100   4.3310   26.038   3.1279   4.3363   0.4994   5.0876   0.3074 -0.7512164 0.5864119 
1 1 1   12    7    4 o   4.9343   0.2601   23.809   2.4378   22.359   2.9706   26.800   4.2660   4.7158   0.3150   5.1529   0.4139 -0.4371109 0.5201454 
1 1 1   12    7    5 o   3.2285   0.2345   10.445   1.5070   10.146   2.0206   10.820   2.2621   3.1773   0.3180   3.2797   0.3449 -0.1024010 0.4690858 
1 1 1   12    7    6 o   4.0266   0.2103   16.090   1.6816   14.722   2.2232   17.919   2.5709   3.8293   0.2903   4.2238   0.3043 -0.3945506 0.4205795 
1 1 1   12    7    7 o   1.9988   0.4319   4.0611   1.8957   3.4596   2.6413   4.7000   2.7224   1.8749   0.6124   2.1228   0.6093 -0.2479422 0.8638557 
1 1 1   12    7    8 o   3.4832   0.3128   11.629   1.7788   11.168   1.9862   13.500   3.9988   3.3313   0.2981   3.6352   0.5500 -0.3038900 0.6256045 
1 1 1   12    7    9 o   2.8614   0.4308   8.4587   1.7310   8.3751   1.8599   9.0000   4.7327   2.8759   0.3234   2.8469   0.7987 0.2894521E-01 0.8616846 
1 1 1   12    7   10 f   2.4645   0.3877   7.0104   1.6183   7.4225   1.8322   5.5479   3.4515   2.6934   0.3401   2.2357   0.6968 0.4577081 0.7753617 
1 1 1   12    7   12 o   2.3227   0.5157   5.6789   2.7492   3.8000   4.0312   7.3125   3.7589   2.0542   0.7517   2.5912   0.7061 -0.5370221 1.031330 
1 1 1   12    7   13 o   2.9064   0.8309   9.2000   5.0723   0.0000   0.0000   9.2000   5.0723  ?   ?    2.9064   0.8309      ?      ? 
1 1 1   12    7   14 o   2.9384   0.6384   8.9283   4.5998   2.5000   6.6876   14.700   6.3368   2.2436   0.9239   3.6333   0.8811 -1.389687 1.276730 
1 1 1   12    7   15 o   2.3484   0.4942   5.8390   2.5236   7.4440   3.7114   4.4588   3.4418   2.6057   0.6981   2.0911   0.6997 0.5146050 0.9883904 
1 1 1   12    7   16 o   2.2667   0.4865   4.4880   2.3671   2.5000   2.8529   8.8805   4.2407   1.7047   0.6310   2.8287   0.7408 -1.124024 0.9730804 
1 1 1   12    7   17 o   3.6141   0.2834   13.218   2.0406   14.864   3.0357   11.861   2.7561   3.8184   0.3975   3.4098   0.4041 0.4085882 0.5668690 
1 1 1   12    7   18 o   1.8961   0.3826   3.2021   1.8649  -0.5646   2.6451   6.9251   2.6297   1.2467   0.5483   2.5455   0.5336 -1.298880 0.7651050 
1 1 1   12    7   19 o   3.1396   0.5431   10.678   3.3280   12.853   5.3313   9.2890   4.2600   3.3855   0.8000   2.8936   0.7347 0.4918997 1.086242 
1 1 1   12    7   20 o   2.5464   0.6489   7.1289   4.3498   4.1000   6.9928   9.0407   5.5555   2.3141   0.9479   2.7786   0.8864 -0.4644616 1.297786 
1 1 1   12    7   21 o   2.9315   0.7648   12.397   6.1042   9.0000   9.2670   15.000   8.1131   2.6487   1.0888   3.2143   1.0743 -0.5655754 1.529581 
1 1 1   12    7   22 o   2.1133   0.6460   2.9468   4.9898   4.2000   7.3962   1.9000   6.7598   2.2209   0.9465   2.0057   0.8795 0.2151890 1.292040 
1 1 1   12    7   23 o   2.8293   0.7338   11.049   5.5701   16.600   8.4589   6.8000   7.4013   3.2791   1.0969   2.3795   0.9750 0.8996265 1.467619 
1 1 1   12    8    0 o   3.0103   0.6362   7.1000   2.6846   7.1000   2.6846   0.0000   0.0000   3.0103   0.6362   3.0103   0.6362 -0.000000 0.000000 
1 1 1   12    8    1 o   3.1211   0.3770   9.8386   2.2697   7.7000   3.0002   12.700   3.4705   2.7015   0.5730   3.5406   0.4901 -0.8390882 0.7540395 
1 1 1   12    8    2 o   1.6737   0.3896   2.3659   1.6075   4.3000   2.4033   0.8000   2.1625   2.0282   0.5692   1.3193   0.5320 0.7089251 0.7791373 
1 1 1   12    8    3 o   3.5236   0.2757   12.272   1.8745   13.400   3.1484   11.653   2.3331   3.6436   0.4320   3.4036   0.3427 0.2399781 0.5514718 
1 1 1   12    8    4 o   4.0700   0.2314   16.647   1.8832   16.521   2.6324   16.779   2.6952   4.0544   0.3246   4.0856   0.3298 -0.3123236E-01 0.4628001 
1 1 1   12    8    6 o   1.7846   0.5882   3.1066   2.4347   3.1066   2.4347   0.0000   0.0000   1.7846   0.5882  ?   ?       ?      ? 
1 1 1   12    8    7 o   2.2520   0.4931   5.3539   2.1594   5.3539   2.1594   0.0000   0.0000   2.2520   0.4931  ?   ?       ?      ? 
1 1 1   12    8    8 o   1.6445   0.4466   0.6763   2.1762  -1.5000   2.7260   4.5000   3.6134   1.1726   0.5328   2.1164   0.7169 -0.9438206 0.8932260 
1 1 1   12    8    9 o   3.1555   0.4005   10.651   2.1398   10.600   2.4766   10.800   4.2504   3.2129   0.3854   3.0981   0.7022 0.1147995 0.8010052 
1 1 1   12    8   10 o   3.7833   0.3357   14.748   2.5194   12.826   3.3321   17.314   3.8498   3.4995   0.4761   4.0670   0.4733 -0.5675159 0.6713031 
1 1 1   12    8   11 o   2.7278   0.7182   8.2048   3.9719   0.0000   0.0000   8.2048   3.9719  ?   ?    2.7278   0.7182      ?      ? 
1 1 1   12    8   13 f   2.8032   0.5756   6.6650   3.5289   2.8000   4.3033   14.600   6.1660   1.9694   0.7640   3.6370   0.8610 -1.667571 1.151128 
1 1 1   12    8   14 o   3.0718   0.6318   10.168   3.8370   9.7199   4.5323   11.300   7.2089   2.9689   0.7600   3.1746   1.0094 -0.2056677 1.263551 
1 1 1   12    8   15 o   2.7080   0.4003   7.5919   1.9787   7.3000   2.3598   8.2830   3.6312   2.6682   0.4422   2.7479   0.6674 -0.7972002E-01 0.8005832 
1 1 1   12    8   16 o   2.2083   0.5162   5.0437   2.8292   1.9151   4.4948   7.0965   3.6409   1.8730   0.7628   2.5437   0.6956 -0.6706744 1.032349 
1 1 1   12    8   17 o   2.0154   0.5777   4.3318   2.4489   0.0000   0.0000   4.3318   2.4489  ?   ?    2.0154   0.5777      ?      ? 
1 1 1   12    8   18 o   2.2230   0.5331   5.2073   2.4706   1.5000   6.5402   5.8244   2.6683   2.1222   0.8966   2.3239   0.5768 -0.2016714 1.066106 
1 1 1   12    8   19 o   1.7208   0.5567  -0.4938   2.8293  -2.2000   8.4440  -0.2780   3.0029   2.0863   0.9440   1.3553   0.5905 0.7309667 1.113431 
1 1 1   12    8   20 o   2.4390   0.5631   6.3622   3.8557   11.482   4.9330  -1.6782   6.1816   3.1138   0.7907   1.7643   0.8020 1.349473 1.126210 
1 1 1   12    8   21 o   2.3571   0.4883   7.3191   2.7993   1.5805   5.0777   9.8247   3.3552   1.7937   0.7746   2.9204   0.5947 -1.126721 0.9765465 
1 1 1   12    8   22 o   2.2056   0.5056   3.1696   3.0475   11.776   4.9768  -1.9935   3.8548   3.0747   0.8012   1.3364   0.6170 1.738248 1.011273 
1 1 1   12    8   23 o   1.6325   0.4952   1.3260   2.9301  -2.2940   5.4362   2.8083   3.4787   1.5402   0.7185   1.7247   0.6816 -0.1844708 0.9903604 
1 1 1   12    9    0 o   4.8323   0.3085   24.100   2.9076   26.800   4.1120   21.400   4.1120   5.1190   0.4076   4.5456   0.4633 -0.000000 0.000000 
1 1 1   12    9    1 o   8.2594   0.2056   68.504   3.3958   69.324   4.7711   67.662   4.8343   8.3099   0.2871   8.2088   0.2945 0.1010723 0.4112353 
1 1 1   12    9    2 o   4.7284   0.2172   22.450   2.0527   22.201   2.8524   22.717   2.9563   4.7015   0.3034   4.7554   0.3108 -0.5388260E-01 0.4343329 
1 1 1   12    9    3 o   4.0805   0.2278   16.730   1.8508   18.916   2.6615   14.684   2.5755   4.3394   0.3067   3.8215   0.3370 0.5179102 0.4556237 
1 1 1   12    9    4 o   4.2670   0.2253   18.304   1.9221   17.848   2.7183   18.759   2.7183   4.2137   0.3226   4.3204   0.3146 -0.1067419 0.4505644 
1 1 1   12    9    5 o   3.0130   0.3556   9.4894   1.8739   9.1000   3.4839   9.6479   2.2228   2.9317   0.6139   3.0943   0.3592 -0.1625576 0.7112142 
1 1 1   12    9    6 o   4.8934   0.3174   24.059   3.0197   23.200   3.8144   25.500   4.9425   4.7861   0.3985   5.0007   0.4942 -0.2146487 0.6348243 
1 1 1   12    9    7 f   3.4881   0.2713   12.829   1.7701   13.835   2.2036   11.000   2.9716   3.6998   0.2978   3.2763   0.4535 0.4234903 0.5425375 
1 1 1   12    9    8 o   5.8950   0.3640   35.583   4.2914   35.583   4.2914   0.0000   0.0000   5.8950   0.3640  ?   ?       ?      ? 
1 1 1   12    9    9 o   3.7995   0.3819   15.450   2.7802   15.770   3.4974   14.900   4.5826   3.8877   0.4498   3.7113   0.6174 0.1763988 0.7638538 
1 1 1   12    9   10 o   2.7485   0.5018   8.1314   2.6691   7.5853   3.2810   9.2000   4.5897   2.6327   0.6313   2.8643   0.7801 -0.2315934 1.003523 
1 1 1   12    9   11 o   2.3375   0.5921   5.0741   3.4906   4.3000   4.6236   6.1000   5.3228   2.1920   0.8046   2.4830   0.8690 -0.2909131 1.184283 
1 1 1   12    9   12 o   3.3506   0.4685   12.130   3.0000   13.157   3.8783   10.600   4.7334   3.5823   0.5413   3.1189   0.7647 0.4633315 0.9369096 
1 1 1   12    9   13 o   2.2493   0.7742   5.0250   4.2165   0.0000   0.0000   5.0250   4.2165  ?   ?    2.2493   0.7742      ?      ? 
1 1 1   12    9   14 o   4.7304   0.3638   23.104   3.4407   24.052   4.9150   22.193   4.8184   4.8271   0.5091   4.6337   0.5199 0.1933889 0.7276671 
1 1 1   12    9   15 o   1.5106   0.6534  -0.1000   3.6243   0.0000   0.0000  -0.1000   3.6243  ?   ?    1.5106   0.6534      ?      ? 
1 1 1   12    9   16 o   2.5355   1.0299   4.5000   8.1685   4.5000   8.1685   0.0000   0.0000   2.5355   1.0299  ?   ?       ?      ? 
1 1 1   12    9   17 o   3.2322   0.4955   11.298   3.1132   13.735   4.6149   9.2628   4.2175   3.5632   0.6722   2.9011   0.7280 0.6621516 0.9909163 
1 1 1   12    9   18 o   2.2970   0.5125   5.5880   2.5381   5.4228   4.4531   5.6674   3.0888   2.3067   0.7955   2.2874   0.6465 0.1936483E-01 1.025092 
1 1 1   12    9   19 o   2.8976   0.6393   8.9999   3.2326  10.0000   8.9337   8.8493   3.4675   2.9672   1.1129   2.8280   0.6293 0.1392460 1.278502 
1 1 1   12    9   20 o   2.7089   0.7230   8.6447   4.9515   12.200   9.2570   7.2198   5.8604   2.9591   1.1276   2.4587   0.9054 0.5004113 1.446080 
1 1 1   12    9   21 o   2.3800   0.6157   7.0010   3.8771   5.5039   5.8577   8.1682   5.1720   2.2302   0.8835   2.5299   0.8577 -0.2996769 1.231355 
1 1 1   12    9   22 o   2.5382   0.4998   6.3840   2.8141   2.5332   3.4804   13.656   4.7826   1.7156   0.6806   3.3608   0.7322 -1.645267 0.9996871 
1 1 1   12    9   23 o   1.7220   0.5198   1.8902   2.8295   1.5437   3.2792   2.9000   5.5976   1.5353   0.6409   1.9088   0.8187 -0.3735392 1.039689 
1 1 1   12   10    0 o   1.4759   0.4648   10.583   2.2875   14.100   3.1390   6.6000   3.3403   0.0000   0.4455   2.9519   0.8160 -0.000000 0.000000 
1 1 1   12   10    1 o   4.5542   0.2725   21.363   2.3514   19.400   3.9244   22.462   2.9370   4.3812   0.4479   4.7272   0.3106 -0.3460584 0.5450568 
1 1 1   12   10    2 o   8.1964   0.2059   67.399   3.3719   64.179   4.6688   70.909   4.8750   7.9920   0.2921   8.4008   0.2901 -0.4088120 0.4117113 
1 1 1   12   10    3 o   9.1269   0.2484   84.274   4.3032   85.000   5.3200   82.900   7.3185   9.1954   0.2893   9.0585   0.4040 0.1368208 0.4968518 
1 1 1   12   10    4 f   6.3042   0.2117   39.982   2.6648   37.064   3.7097   43.092   3.8303   6.0659   0.3058   6.5425   0.2927 -0.4766512 0.4233153 
1 1 1   12   10    5 o   9.4491   0.1937   89.947   3.6601   91.136   5.1947   88.775   5.1577   9.5113   0.2731   9.3868   0.2747 0.1244364 0.3873655 
1 1 1   12   10    6 o   3.7487   0.4169   15.047   3.0206   16.100   4.1018   13.800   4.4649   3.9363   0.5210   3.5612   0.6509 0.3750544 0.8337225 
1 1 1   12   10    7 o   1.8975   0.4802   1.7703   1.6330   7.5000   4.8537   1.0390   1.7341   2.5594   0.8298   1.2357   0.4834 1.323715 0.9603428 
1 1 1   12   10    8 o   3.6098   0.2242   13.353   1.6047   13.710   2.1504   12.904   2.4107   3.6700   0.2930   3.5497   0.3396 0.1202199 0.4484747 
1 1 1   12   10    9 f   3.1337   0.6387   10.700   3.8671   10.700   3.8671   0.0000   0.0000   3.1337   0.6387  ?   ?       ?      ? 
1 1 1   12   10   10 o   2.1038   0.4835   4.5724   2.3640   5.4766   3.0447   3.2000   3.7511   2.2639   0.6426   1.9436   0.7227 0.3203180 0.9670395 
1 1 1   12   10   11 o   3.3904   0.4758   11.622   3.1353   8.4000   4.0402   16.500   4.9709   2.7850   0.7200   3.9959   0.6220 -1.210861 0.9515072 
1 1 1   12   10   12 o   3.6419   0.5187   13.587   3.7167   7.8000   4.8404   21.900   5.8015   2.6907   0.8229   4.5931   0.6315 -1.902394 1.037336 
1 1 1   12   10   13 o   2.5628   0.5390   7.1695   3.0477   9.0354   4.1884   5.0698   4.4431   2.8635   0.7293   2.2622   0.7938 0.6013143 1.077983 
1 1 1   12   10   14 o   2.8179   0.6416   7.9955   3.7335   6.8948   4.3453   11.100   7.2975   2.5149   0.7815   3.1209   1.0178 -0.6059659 1.283185 
1 1 1   12   10   15 o   2.3676   0.5997   5.0372   3.2522   7.1000   6.4050   4.3206   3.7750   2.6409   0.9503   2.0943   0.7319 0.5466413 1.199489 
1 1 1   12   10   16 f   3.9124   0.5244   15.897   3.5545   18.100   7.0236   15.138   4.1212   3.9994   0.8999   3.8254   0.5387 0.1740110 1.048760 
1 1 1   12   10   17 o   2.4092   0.5774   5.9340   3.4265   7.8558   4.6159   3.5751   5.1140   2.6760   0.8004   2.1424   0.8324 0.5335188 1.154789 
1 1 1   12   10   18 o   3.0423   0.5332   12.342   4.0254  -3.1000   7.9389   17.686   4.6703   1.9761   0.9024   4.1086   0.5684 -2.132496 1.066428 
1 1 1   12   10   19 o   1.2735   0.5722  -1.0018   3.0403  -1.0018   3.0403   0.0000   0.0000   1.2735   0.5722  ?   ?       ?      ? 
1 1 1   12   10   20 o   2.8258   0.4941   9.6521   2.6567   9.4306   4.7127   9.7553   3.2165   2.7245   0.8073   2.9270   0.5700 -0.2024925 0.9882590 
1 1 1   12   10   21 o   2.5808   0.7167   8.2093   5.0524   8.2459   5.8382   8.1000   10.083   2.5502   0.9084   2.6113   1.1088 -0.6114364E-01 1.433397 
1 1 1   12   10   22 o   2.7213   0.6771   2.0172   4.1230   26.800   10.277  -2.7371   4.5011   4.0599   1.1892   1.3828   0.6479 2.677114 1.354234 
1 1 1   12   11    0 o   1.8707   0.4269   13.783   2.6272   16.100   3.6182   11.200   3.8210   0.0000   0.4828   3.7414   0.7043 -0.000000 0.000000 
1 1 1   12   11    1 o   1.6338   0.3619   2.0317   1.6411  -1.4000   2.4098   5.0000   2.2412   1.1003   0.5004   2.1673   0.5230 -1.066976 0.7238442 
1 1 1   12   11    2 o   6.9741   0.2040   49.049   2.8445   48.395   4.0451   49.690   4.0007   6.9273   0.2920   7.0208   0.2849 -0.9346581E-01 0.4079499 
1 1 1   12   11    3 o   1.6020   0.5618   2.4000   2.2254   0.0000   0.0000   2.4000   2.2254  ?   ?    1.6020   0.5618      ?      ? 
1 1 1   12   11    4 o   2.6313   0.3298   6.7356   1.6273   9.0000   2.8900   5.6844   1.9691   2.9475   0.4903   2.3150   0.4414 0.6324306 0.6596853 
1 1 1   12   11    5 o   5.8260   0.2138   34.566   2.4881   33.249   3.5689   35.811   3.4705   5.7147   0.3123   5.9373   0.2923 -0.2226090 0.4276918 
1 1 1   12   11    6 o   7.3354   0.2662   54.885   3.5739   54.040   4.2581   56.900   6.5744   7.2842   0.2923   7.3866   0.4450 -0.1024680 0.5324197 
1 1 1   12   11    7 o   2.5661   0.7760   7.5000   4.3209   0.0000   0.0000   7.5000   4.3209  ?   ?    2.5661   0.7760      ?      ? 
1 1 1   12   11    8 o   4.3450   0.3398   19.761   2.5903   20.155   3.0325   18.700   4.9814   4.4570   0.3402   4.2330   0.5884 0.2240071 0.6796644 
1 1 1   12   11    9 o   1.9849   0.5142   3.2781   2.3910   3.0411   2.7555   4.0000   4.8100   1.7956   0.6254   2.1743   0.8164 -0.3787303 1.028404 
1 1 1   12   11   10 o   4.6770   0.4163   22.202   3.8939   22.202   3.8939   0.0000   0.0000   4.6770   0.4163  ?   ?       ?      ? 
1 1 1   12   11   11 f   3.2248   0.6603   11.877   4.6173   8.1000   7.3862   14.300   5.9157   2.8499   1.0211   3.5998   0.8374 -0.7498977 1.320565 
1 1 1   12   11   12 o   4.3844   0.5856   20.950   4.9719   28.200   7.3391   14.800   6.7594   5.1631   0.7107   3.6057   0.9309 1.557343 1.171208 
1 1 1   12   11   13 o   2.9412   0.5689   8.1379   3.2577   5.6086   3.8427   14.600   6.1422   2.2971   0.7377   3.5853   0.8663 -1.288180 1.137785 
1 1 1   12   11   14 o   2.9734   0.5845   9.8612   3.6028   8.8323   4.9185   11.052   5.2921   2.8148   0.8222   3.1321   0.8311 -0.3173335 1.169082 
1 1 1   12   11   15 o   2.1264   0.5745   3.6638   3.4260   4.7613   4.9011   2.6150   4.7910   2.2587   0.8285   1.9941   0.7962 0.2645991 1.149074 
1 1 1   12   11   16 o   3.3355   0.5958   14.239   3.9529   5.6000   8.3314   16.749   4.4905   2.6506   1.0526   4.0205   0.5585 -1.369889 1.191529 
1 1 1   12   11   17 o   1.9769   0.6202  -1.9497   5.0109  -5.6000   6.9509   2.0000   7.2304   1.7199   0.8056   2.2339   0.9432 -0.5139863 1.240377 
1 1 1   12   11   18 o   2.6947   0.6456   7.7034   3.2217   7.2000   9.5222   7.7685   3.4236   2.7523   1.1141   2.6371   0.6526 0.1151700 1.291193 
1 1 1   12   11   19 o   3.1867   0.5326   10.546   3.1699   17.985   5.8929   7.5167   3.7603   3.8586   0.7902   2.5148   0.7142 1.343742 1.065127 
1 1 1   12   11   20 o   2.3869   0.5647   7.5407   3.2950   1.5000   7.5242   8.9740   3.6651   2.0301   0.9070   2.7436   0.6730 -0.7135656 1.129420 
1 1 1   12   11   21 o   2.1114   0.6362   2.2532   4.9165  -2.2000   6.6562   7.6000   7.2935   1.7361   0.8048   2.4867   0.9856 -0.7505569 1.272472 
1 1 1   12   11   22 o   3.7025   0.8787   18.569   6.4093   0.0000   0.0000   18.569   6.4093  ?   ?    3.7025   0.8787      ?      ? 
1 1 1   12   12    0 o   3.0926   0.7939   7.5000   3.3625   7.5000   3.3625   0.0000   0.0000   3.0926   0.7939   3.0926   0.7939 -0.000000 0.000000 
1 1 1   12   12    1 o   3.7531   0.3487   15.704   2.2297   12.900   4.0746   16.903   2.6640   3.4340   0.6159   4.0723   0.3271 -0.6382577 0.6973705 
1 1 1   12   12    2 o   5.7131   0.2237   33.277   2.5551   33.354   3.6494   33.203   3.5785   5.7186   0.3191   5.7075   0.3135 0.1106644E-01 0.4473107 
1 1 1   12   12    3 o   7.0618   0.2104   50.824   2.9705   49.455   4.2248   52.162   4.1774   6.9653   0.3033   7.1584   0.2918 -0.1931548 0.4208471 
1 1 1   12   12    4 o   8.2312   0.1889   68.758   3.1082   66.178   4.3411   71.472   4.4524   8.0720   0.2689   8.3904   0.2653 -0.3183479 0.3777636 
1 1 1   12   12    5 o   4.3158   0.3243   19.061   2.7682   21.600   4.3252   17.300   3.6027   4.5488   0.4754   4.0828   0.4412 0.4659414 0.6486056 
1 1 1   12   12    6 o   5.2228   0.2272   27.665   2.3716   28.033   3.4318   27.328   3.2813   5.2548   0.3265   5.1908   0.3161 0.6401491E-01 0.4544482 
1 1 1   12   12    7 o   2.1820   0.3801   5.1032   1.6455   5.1922   2.2456   5.0000   2.4182   2.2042   0.5181   2.1598   0.5564 0.4443097E-01 0.7602974 
1 1 1   12   12    8 o   3.0789   0.4136   10.885   2.0905   11.756   2.4059   8.2000   4.2237   3.4095   0.3528   2.7482   0.7483 0.6612933 0.8272957 
1 1 1   12   12    9 o   3.1761   0.5122   13.484   2.1928   5.7000   6.9330   14.349   2.3114   2.5794   0.9775   3.7728   0.3063 -1.193393 1.024400 
1 1 1   12   12   10 o   2.8386   0.4694   7.1790   3.1185   16.400   4.8767   0.8000   4.0562   3.9791   0.6128   1.6981   0.7111 2.281027 0.9387290 
1 1 1   12   12   11 o   6.3924   0.3860   41.560   4.9347   41.560   4.9347   0.0000   0.0000   6.3924   0.3860  ?   ?       ?      ? 
1 1 1   12   12   12 f   6.0853   0.3768   36.863   4.3406   33.906   5.2568   43.200   7.6948   5.7455   0.4575   6.4251   0.5988 -0.6796107 0.7535562 
1 1 1   12   12   13 o   7.7927   0.3036   62.224   4.6089   62.431   5.8954   61.900   7.3911   7.8302   0.3765   7.7551   0.4765 0.7510900E-01 0.6072894 
1 1 1   12   12   14 o   3.5273   0.6809   13.523   4.6295   13.523   4.6295   0.0000   0.0000   3.5273   0.6809  ?   ?       ?      ? 
1 1 1   12   12   15 o   4.3609   0.4092   20.040   3.5122   22.525   4.7894   17.149   5.1661   4.6754   0.5122   4.0465   0.6383 0.6289153 0.8184265 
1 1 1   12   12   16 o   2.9981   0.5514   7.3173   2.3848   14.600   7.0353   6.3718   2.5349   3.5588   0.9644   2.4374   0.5347 1.121419 1.102717 
1 1 1   12   12   17 o   2.8367   0.6141   8.8654   3.8378   6.6082   5.0699   11.894   5.8731   2.4770   0.8491   3.1964   0.8873 -0.7193840 1.228123 
1 1 1   12   12   18 o   3.6362   0.5288   16.864   3.8154   7.9984   5.8447   23.448   5.0367   2.5940   0.9104   4.6783   0.5383 -2.084282 1.057650 
1 1 1   12   12   19 o   2.9751   0.5241   11.514   3.4240   6.0041   5.3211   15.408   4.4730   2.2542   0.8559   3.6960   0.6051 -1.441855 1.048182 
1 1 1   12   12   20 o   1.8344   0.8303  -0.4000   6.5393   0.0000   0.0000  -0.4000   6.5393  ?   ?    1.8344   0.8303      ?      ? 
1 1 1   12   12   21 o   2.2686   0.5127   6.6095   2.8300   8.4345   3.4969   3.1454   4.8178   2.6435   0.6627   1.8938   0.7825 0.7496537 1.025400 
1 1 1   12   13    1 o   3.6589   0.2818   13.868   2.0480   15.476   2.8687   12.196   2.9247   3.8841   0.3693   3.4338   0.4259 0.4503679 0.5636917 
1 1 1   12   13    2 o   5.5412   0.2221   31.245   2.4589   29.661   3.4659   32.850   3.4889   5.3976   0.3211   5.6847   0.3069 -0.2870955 0.4441261 
1 1 1   12   13    3 o   5.0250   0.3414   26.110   3.4247   24.000   4.7473   28.400   4.9452   4.8097   0.4935   5.2402   0.4719 -0.4304776 0.6827878 
1 1 1   12   13    4 o   3.3768   0.4601   12.712   2.9797   15.900   4.0375   8.9000   4.4156   3.9224   0.5147   2.8311   0.7627 1.091294 0.9201081 
1 1 1   12   13    5 o   6.0425   0.2161   36.892   2.6090   36.468   3.7559   37.287   3.6269   6.0075   0.3126   6.0774   0.2984 -0.6992388E-01 0.4321547 
1 1 1   12   13    6 o   6.9639   0.2044   48.944   2.8352   43.652   3.9824   54.382   4.0373   6.5790   0.3027   7.3487   0.2747 -0.7696738 0.4087280 
1 1 1   12   13    7 o   5.3444   0.2268   28.817   2.4236   29.763   3.4419   27.887   3.4132   5.4319   0.3168   5.2568   0.3246 0.1751695 0.4536223 
1 1 1   12   13    8 o   4.1226   0.3596   17.803   2.7762   16.100   4.7262   18.700   3.4305   3.9508   0.5981   4.2943   0.3994 -0.3435171 0.7192264 
1 1 1   12   13    9 o   6.9548   0.2906   49.050   3.9177   49.800   6.3996   48.600   4.9547   6.9829   0.4582   6.9266   0.3577 0.5636168E-01 0.5812884 
1 1 1   12   13   10 o   3.1082   0.5852   7.6840   2.5625   16.100   7.9199   6.7000   2.7081   3.7193   1.0296   2.4970   0.5565 1.222307 1.170387 
1 1 1   12   13   11 o   5.4129   0.3892   30.399   3.9292   30.304   4.7696   30.600   6.9315   5.4373   0.4386   5.3886   0.6432 0.4869509E-01 0.7784809 
1 1 1   12   13   12 f   5.9995   0.3670   37.228   4.2952   37.182   5.5040   37.300   6.8687   6.0172   0.4574   5.9818   0.5741 0.3549433E-01 0.7340363 
1 1 1   12   13   13 o   2.5238   0.6753   5.8121   4.6903   4.9000   6.6782   6.7000   6.5889   2.4352   0.9498   2.6124   0.9603 -0.1771190 1.350681 
1 1 1   12   13   14 o   2.9342   0.6717   9.4588   4.3616   9.6841   5.3259   9.0000   7.6004   2.9474   0.8541   2.9211   1.0369 0.2621126E-01 1.343355 
1 1 1   12   13   15 o   2.4017   0.6645   3.4816   3.7197   8.5000   8.8029   2.3908   4.1041   2.9289   1.1035   1.8746   0.7405 1.054301 1.328959 
1 1 1   12   13   16 o   2.1254   0.5490   3.0924   3.4564  -1.8121   4.9354   7.8131   4.8420   1.6040   0.7241   2.6468   0.8253 -1.042716 1.097962 
1 1 1   12   13   17 o   3.5467   0.5727   14.771   3.9736   14.364   5.6023   15.183   5.6368   3.4920   0.8167   3.6014   0.8030 -0.1094344 1.145390 
1 1 1   12   13   18 o   2.9236   0.5890   11.330   3.7092   8.4000   6.0488   13.095   4.6957   2.5544   0.9229   3.2929   0.7320 -0.7385352 1.177972 
1 1 1   12   13   19 o   2.0223   0.5617   4.1817   2.9082   1.1000   7.4844   4.7297   3.1562   2.0146   0.9020   2.0301   0.6697 -0.1559210E-01 1.123427 
1 1 1   12   13   20 o   2.8752   0.7467   11.956   5.4604   12.514   6.2287   10.100   11.350   3.0361   0.9343   2.7143   1.1650 0.3217170 1.493399 
1 1 1   12   13   21 o   1.6169   0.5301  -1.5344   4.0801  -1.4454   5.6038  -1.6348   5.9523   1.6016   0.7410   1.6322   0.7582 -0.3065276E-01 1.060152 
1 1 1   12   14    0 o   7.7682   0.2967   62.204   4.5120   68.400   6.1153   54.800   6.6846   8.2158   0.3739   7.3205   0.4607 -0.000000 0.000000 
1 1 1   12   14    1 o   16.406   0.1401  273.448   4.4065  282.121   5.5459  258.600   7.2569   16.773   0.1653   16.040   0.2262 0.7337284 0.2801888 
1 1 1   12   14    2 o   7.8806   0.2032   62.568   3.1983   58.296   4.4674   67.060   4.5809   7.6033   0.2938   8.1578   0.2808 -0.5544858 0.4063711 
1 1 1   12   14    3 o   8.2736   0.2033   69.151   3.3552   72.024   4.6379   65.997   4.8598   8.4571   0.2742   8.0900   0.3004 0.3671637 0.4066961 
1 1 1   12   14    4 o   6.7706   0.2158   46.299   2.9173   48.712   4.0851   43.789   4.1675   6.9529   0.2938   6.5882   0.3163 0.3647032 0.4316657 
1 1 1   12   14    5 o   5.5180   0.3241   31.000   3.5285   31.000   5.4525   31.000   4.6282   5.5099   0.4948   5.5261   0.4188 -0.1624584E-01 0.6482129 
1 1 1   12   14    6 o   5.0036   0.3643   24.696   3.5744   21.000   4.5433   30.700   5.7904   4.5330   0.5011   5.4741   0.5289 -0.9411244 0.7285970 
1 1 1   12   14    7 o   8.0267   0.2008   65.021   3.2154   59.904   4.5446   70.150   4.5498   7.7076   0.2948   8.3458   0.2726 -0.6382074 0.4015148 
1 1 1   12   14    8 o   7.9662   0.2631   64.399   3.8004   64.500   7.0560   64.358   4.5105   7.9452   0.4440   7.9873   0.2824 -0.4209375E-01 0.5262102 
1 1 1   12   14    9 o   8.5235   0.2613   73.494   3.9174   74.700   7.6618   73.068   4.5583   8.5369   0.4487   8.5102   0.2678 0.2669907E-01 0.5225910 
1 1 1   12   14   10 o   2.8220   0.5691   8.8791   3.3667   9.3000   4.8908   8.5000   4.6414   2.8811   0.8132   2.7629   0.7963 0.1182272 1.138198 
1 1 1   12   14   11 o   3.2495   0.6598   9.5772   4.9496   21.600   8.2054   2.7000   6.2058   4.3243   0.9724   2.1747   0.8922 2.149527 1.319639 
1 1 1   12   14   12 o   9.5375   0.2133   90.687   3.9440   97.165   6.5192   86.946   4.9533   9.7910   0.3329   9.2841   0.2668 0.5068750 0.4266098 
1 1 1   12   14   13 o   4.4055   0.4627   20.366   4.0529   20.259   5.4442   20.500   6.0702   4.4038   0.6181   4.4073   0.6887 -0.3510475E-02 0.9253840 
1 1 1   12   14   14 f   6.0568   0.4227   38.359   4.7543   38.575   5.7643   37.900   8.4082   6.1307   0.4701   5.9828   0.7027 0.1478763 0.8454556 
1 1 1   12   14   15 o   3.3794   0.5880   13.222   3.8685   14.030   4.8432   11.800   6.4297   3.5691   0.7035   3.1898   0.9425 0.3793027 1.176072 
1 1 1   12   14   17 o   2.9499   0.9053   11.299   5.8519   11.299   5.8519   0.0000   0.0000   2.9499   0.9053  ?   ?       ?      ? 
1 1 1   12   14   18 o   2.5906   0.7124   7.9953   5.3548   4.2000   6.9601   13.500   8.3823   2.1724   0.9218   3.0088   1.0866 -0.8363829 1.424886 
1 1 1   12   14   19 o   3.9078   0.6318   18.370   4.3631   22.900   8.6145   16.807   5.0602   4.0367   1.0552   3.7788   0.6952 0.2578940 1.263598 
1 1 1   12   14   20 o   1.6508   0.7641  -1.4917   5.9656   0.0000   0.0000  -1.4917   5.9656  ?   ?    1.6508   0.7641      ?      ? 
1 1 1   12   15    0 o   12.008   0.2394  144.950   5.7318  134.800   7.9223  156.100   8.3031   11.566   0.3432   12.451   0.3340 -0.000000 0.000000 
1 1 1   12   15    1 o   6.5247   0.2214   42.921   2.8879   43.318   4.1451   42.548   4.0258   6.5534   0.3163   6.4960   0.3099 0.5742788E-01 0.4427584 
1 1 1   12   15    2 o   12.161   0.1759  148.739   4.2731  150.208   5.9308  147.153   6.1619   12.225   0.2426   12.097   0.2547 0.1280994 0.3517241 
1 1 1   12   15    3 o   7.2056   0.2218   52.542   3.1805   58.585   4.4984   46.502   4.4974   7.6249   0.2950   6.7864   0.3314 0.8384638 0.4436309 
1 1 1   12   15    4 o   9.0290   0.2380   81.972   4.0913   83.700   6.9724   81.065   5.0527   9.0872   0.3836   8.9708   0.2816 0.1163616 0.4759068 
1 1 1   12   15    5 o   6.0454   0.2392   36.972   2.8917   35.979   4.0803   37.975   4.0988   5.9630   0.3421   6.1278   0.3344 -0.1648102 0.4784473 
1 1 1   12   15    6 o   9.3240   0.2021   88.166   3.7479   96.209   5.2225   79.625   5.3818   9.7699   0.2673   8.8781   0.3031 0.8918600 0.4041084 
1 1 1   12   15    7 o   7.2383   0.2721   53.483   3.7199   52.900   6.3917   53.782   4.5744   7.1868   0.4447   7.2899   0.3137 -0.1030273 0.5442246 
1 1 1   12   15    9 o   3.1100   0.5865   10.757   3.7139   12.700   5.5675   9.2000   4.9851   3.3535   0.8337   2.8665   0.8250 0.4870367 1.172901 
1 1 1   12   15   10 o   8.1128   0.2781   66.203   4.1045   69.300   7.6577   64.954   4.8620   8.2127   0.4662   8.0130   0.3034 0.1997051 0.5562310 
1 1 1   12   15   11 o   4.7449   0.4761   23.720   4.4338   23.598   5.7480   23.900   6.9672   4.7537   0.6046   4.7361   0.7355 0.1758432E-01 0.9521208 
1 1 1   12   15   12 o   2.6696   0.9128   7.5000   5.8582   0.0000   0.0000   7.5000   5.8582  ?   ?    2.6696   0.9128      ?      ? 
1 1 1   12   15   13 o   3.4370   0.8519   13.300   5.8265   13.300   5.8265   0.0000   0.0000   3.4370   0.8519  ?   ?       ?      ? 
1 1 1   12   15   14 o   3.0044   0.7660   9.9661   6.0275   6.5000   9.3845   12.400   7.8641   2.7581   1.1097   3.2507   1.0564 -0.4925721 1.532096 
1 1 1   12   15   15 o   2.0196   0.6068   1.5597   4.1558   0.5179   5.2546   3.3000   6.7911   1.8127   0.7854   2.2264   0.9252 -0.4137183 1.213615 
1 1 1   12   15   16 o   2.2767   0.7031   2.7141   6.3302  -3.2000   9.8330   6.9000   8.2724   2.0435   0.9574   2.5100   1.0299 -0.4665637 1.406214 
1 1 1   12   15   17 o   2.7428   0.5469   7.2877   2.6922   14.744   5.9748   5.3881   3.0157   3.3473   0.8806   2.1384   0.6486 1.208865 1.093711 
1 1 1   12   15   18 o   2.3746   0.6898   5.1133   4.3518   9.9000   9.8420   3.9500   4.8519   2.7281   1.1219   2.0210   0.8030 0.7070951 1.379645 
1 1 1   12   15   19 o   2.7163   1.1020   11.300   9.3395   11.300   9.3395   0.0000   0.0000   2.7163   1.1020  ?   ?       ?      ? 
1 1 1   12   16    0 o   6.6690   0.3324   45.495   4.3135   44.800   5.6097   46.500   6.7470   6.6208   0.4277   6.7173   0.5089 -0.000000 0.000000 
1 1 1   12   16    1 o   1.6505   0.4909   0.4860   2.8214  -1.6000   4.3506   2.0000   3.7064   1.5287   0.6859   1.7723   0.7026 -0.2436007 0.9818597 
1 1 1   12   16    2 o   3.0623   0.4216   10.307   2.4434   11.625   3.1450   8.3000   3.8807   3.3693   0.4667   2.7554   0.7022 0.6138680 0.8431279 
1 1 1   12   16    3 o   8.6504   0.2817   75.752   4.8471   87.900   7.1274   65.300   6.6112   9.2977   0.3833   8.0031   0.4130 1.294574 0.5634822 
1 1 1   12   16    4 o   9.0273   0.2013   82.444   3.6265   85.368   5.0241   79.262   5.2402   9.1982   0.2731   8.8563   0.2958 0.3418846 0.4026258 
1 1 1   12   16    5 o   9.1336   0.2050   84.274   3.7331   83.866   5.0796   84.753   5.5048   9.1132   0.2787   9.1540   0.3007 -0.4076004E-01 0.4099730 
1 1 1   12   16    6 o   4.7428   0.2844   22.925   2.6756   22.622   3.5537   23.321   4.0657   4.7127   0.3770   4.7729   0.4259 -0.6026602E-01 0.5688174 
1 1 1   12   16    7 f   7.1566   0.2996   50.524   4.0404   58.100   7.2101   47.056   4.8784   7.5103   0.4800   6.8029   0.3585 0.7073402 0.5991405 
1 1 1   12   16    8 o   4.8288   0.3699   23.009   3.3858   27.700   6.0129   20.831   4.0971   5.1524   0.5835   4.5051   0.4547 0.6473365 0.7397582 
1 1 1   12   16    9 o   1.9390   0.5038   3.0658   2.8491  -2.2000   5.0672   5.5000   3.4452   1.6113   0.7300   2.2667   0.6945 -0.6553992 1.007518 
1 1 1   12   16   10 o   4.5082   0.9423   23.100   8.2230   0.0000   0.0000   23.100   8.2230  ?   ?    4.5082   0.9423      ?      ? 
1 1 1   12   16   11 o   7.4708   0.3167   53.302   4.2109   65.700   8.4341   49.185   4.8600   7.9774   0.5286   6.9642   0.3489 1.013151 0.6334025 
1 1 1   12   16   12 o   2.8030   0.9857   8.3000   6.8536   8.3000   6.8536   0.0000   0.0000   2.8030   0.9857  ?   ?       ?      ? 
1 1 1   12   16   13 o   5.5803   0.3391   31.469   3.7241   36.381   5.9466   28.300   4.7767   5.9214   0.5021   5.2392   0.4559 0.6821404 0.6781943 
1 1 1   12   16   14 o   5.0066   0.3551   24.946   3.3445   30.560   6.0473   22.472   4.0143   5.3591   0.5642   4.6541   0.4313 0.7050052 0.7101532 
1 1 1   12   16   15 o   1.8537   0.6145  -4.4459   5.1499   2.1000   9.3460  -7.3000   6.1713   2.2577   1.0096   1.4496   0.7007 0.8080447 1.228918 
1 1 1   12   16   16 o   2.4020   0.6688   6.0652   4.5394   11.300   7.8515   3.4368   5.5635   2.8013   1.0448   2.0027   0.8353 0.7985284 1.337607 
1 1 1   12   16   17 o   1.5466   0.4923  -0.6510   2.3465   2.5552   5.8409  -1.2680   2.5623   1.9741   0.8412   1.1190   0.5116 0.8551226 0.9845840 
1 1 1   12   16   18 o   3.6152   1.0722   19.600   8.3099   19.600   8.3099   0.0000   0.0000   3.6152   1.0722  ?   ?       ?      ? 
1 1 1   12   16   19 o   1.4819   0.4977  -3.6139   3.9513  -4.2000   6.1334  -3.1981   5.1662   1.5217   0.7257   1.4422   0.6814 0.7953238E-01 0.9954152 
1 1 1   12   17    0 o   8.7617   0.4253   78.200   7.4127   78.200   7.4127   0.0000   0.0000   8.7617   0.4253   8.7617   0.4253 -0.000000 0.000000 
1 1 1   12   17    1 o   2.7523   0.4352   8.1902   2.3263   8.6933   3.4784   7.7832   3.1289   2.8253   0.6315   2.6794   0.5989 0.1458936 0.8703308 
1 1 1   12   17    2 o   2.5390   0.6340   7.0384   3.2095   0.0000   0.0000   7.0384   3.2095  ?   ?    2.5390   0.6340      ?      ? 
1 1 1   12   17    3 o   7.2632   0.2229   53.624   3.2254   57.897   4.5125   49.160   4.6120   7.5650   0.2982   6.9614   0.3313 0.6035147 0.4457377 
1 1 1   12   17    4 o   4.3951   0.4312   21.301   3.3780   18.100   5.8040   22.941   4.1541   4.0597   0.7422   4.7305   0.4391 -0.6708093 0.8623366 
1 1 1   12   17    5 o   8.0091   0.2196   64.855   3.4917   64.220   4.6576   65.668   5.2761   7.9701   0.2922   8.0482   0.3278 -0.7806158E-01 0.4391063 
1 1 1   12   17    6 o   1.3870   0.4450  -1.8668   2.6808  -4.6000   4.5027  -0.3659   3.3367   1.3488   0.6369   1.4253   0.6216 -0.7654107E-01 0.8899816 
1 1 1   12   17    7 f   2.0504   0.6054   0.6804   4.1292  -1.9000   5.2419   4.9000   6.7032   1.6633   0.7490   2.4375   0.9514 -0.7741380 1.210801 
1 1 1   12   17    8 o   4.1834   0.4064   17.373   3.2673   21.200   5.6306   15.431   4.0119   4.5003   0.6256   3.8665   0.5188 0.6337938 0.8127155 
1 1 1   12   17    9 o   3.6614   0.4843   14.136   3.3599   16.700   5.3842   12.500   4.2999   3.9215   0.7128   3.4013   0.6559 0.5201828 0.9686062 
1 1 1   12   17   10 o   3.5500   0.5696   14.510   3.6858   11.900   7.0282   15.500   4.3288   3.2338   0.9921   3.8662   0.5598 -0.6323931 1.139120 
1 1 1   12   17   11 o   2.8769   0.5518   8.5928   2.7707   10.100   6.2729   8.2275   3.0883   2.9916   0.9405   2.7623   0.5776 0.2293248 1.103681 
1 1 1   12   17   12 o   3.5294   0.6971   16.079   5.4253   19.900   6.6113   8.2000   9.4930   4.1887   0.8185   2.8701   1.1286 1.318591 1.394220 
1 1 1   12   17   13 o   2.8833   0.7923   9.5431   6.7474   5.4000   10.456   12.500   8.8330   2.6324   1.1237   3.1341   1.1173 -0.5017266 1.584599 
1 1 1   12   17   14 o   3.6150   0.6382   17.780   4.7568   20.459   5.8790   12.700   8.0948   4.2226   0.6961   3.0073   1.0698 1.215316 1.276376 
1 1 1   12   17   15 o   3.3381   0.7984   16.657   6.3882   12.100   8.3469   23.100   9.9254   2.8637   1.0754   3.8126   1.1805 -0.9488661 1.596889 
1 1 1   12   17   16 o   2.3359   0.6853   5.5927   5.1599   5.6482   6.5257   5.5000   8.4284   2.2949   0.9246   2.3769   1.0116 -0.8204770E-01 1.370510 
1 1 1   12   17   17 o   1.6803   0.5654  -4.4125   5.1277  -2.7448   6.4405  -7.3000   8.4746   1.6624   0.7776   1.6983   0.8209 -0.3587306E-01 1.130728 
1 1 1   12   17   18 o   2.2430   0.6415   5.6455   3.3942   6.4000   10.664   5.5605   3.5804   2.3644   1.0662   2.1216   0.7136 0.2428467 1.282948 
1 1 1   12   18    0 o   6.7749   0.4906   47.300   6.5678   0.0000   0.0000   47.300   6.5678   6.7749   0.4906   6.7749   0.4906 -0.000000 0.000000 
1 1 1   12   18    1 f   12.637   0.1698  160.853   4.2844  161.117   6.2380  160.617   5.8948   12.645   0.2467   12.630   0.2334 0.1455021E-01 0.3395617 
1 1 1   12   18    2 o   7.1246   0.2513   51.665   3.5680   52.896   4.8786   50.248   5.2317   7.2214   0.3378   7.0277   0.3722 0.1937175 0.5026368 
1 1 1   12   18    3 o   10.632   0.1912  114.079   4.0649  117.270   5.7634  110.921   5.7341   10.781   0.2673   10.483   0.2735 0.2980785 0.3824081 
1 1 1   12   18    4 o   6.6545   0.2551   45.058   3.3681   45.557   4.5045   44.425   5.0725   6.7033   0.3360   6.6057   0.3839 0.9759426E-01 0.5101982 
1 1 1   12   18    5 o   5.6641   0.4291   33.165   3.6729   32.988   4.0422   34.000   8.7955   5.7005   0.3545   5.6276   0.7815 0.7291651E-01 0.8581251 
1 1 1   12   18    6 o   3.7998   0.4849   16.652   3.3141   12.100   5.5740   19.141   4.1217   3.2823   0.8443   4.3173   0.4773 -1.034992 0.9698876 
1 1 1   12   18    7 o   8.3205   0.2835   70.816   4.4973   69.500   7.5605   71.537   5.5948   8.2368   0.4589   8.4042   0.3329 -0.1673956 0.5669482 
1 1 1   12   18    8 o   3.0285   0.5753   9.7741   3.5383   13.100   5.6278   7.6000   4.5501   3.4203   0.8309   2.6368   0.7960 0.7835004 1.150696 
1 1 1   12   18    9 o   3.1282   0.5803   10.450   3.2828   11.900   6.7476   9.9998   3.7575   3.2227   0.9686   3.0338   0.6394 0.1888881 1.160616 
1 1 1   12   18   10 o   2.3867   0.5585   4.2451   3.2499   11.100   5.6195   0.8000   3.9838   3.1097   0.8696   1.6636   0.7011 1.446152 1.117033 
1 1 1   12   18   12 o   2.2314   0.8913   4.6000   6.0075   4.6000   6.0075   0.0000   0.0000   2.2314   0.8913  ?   ?       ?      ? 
1 1 1   12   18   13 o   2.2666   0.9605   4.8000   7.5436   4.8000   7.5436   0.0000   0.0000   2.2666   0.9605  ?   ?       ?      ? 
1 1 1   12   18   14 o   2.3790   1.0349   5.5000   9.1950   0.0000   0.0000   5.5000   9.1950  ?   ?    2.3790   1.0349      ?      ? 
1 1 1   12   18   15 o   2.7100   0.7868   9.1910   6.7458   13.100   10.564   6.5000   8.7655   2.9591   1.1820   2.4608   1.0387 0.4983287 1.573565 
1 1 1   12   18   16 o   2.0123   0.8411   3.5944   5.6578   3.5944   5.6578   0.0000   0.0000   2.0123   0.8411  ?   ?       ?      ? 
1 1 1   12   18   17 o   2.2540   0.6787   5.9808   5.4306   7.5000   6.8449   3.4000   8.9213   2.3612   0.9485   2.1469   0.9709 0.2142980 1.357345 
1 1 1   12   19    0 o   4.9411   0.7578   20.200   5.8320   0.0000   0.0000   20.200   5.8320   4.9411   0.7578   4.9411   0.7578 -0.000000 0.000000 
1 1 1   12   19    1 o   9.6296   0.2113   93.460   4.0643   99.161   5.9278   88.402   5.5832   9.9059   0.2992   9.3534   0.2985 0.5525656 0.4226112 
1 1 1   12   19    2 o   6.3817   0.2669   41.626   3.3612   42.900   4.4484   39.931   5.1313   6.5055   0.3419   6.2579   0.4100 0.2475848 0.5338350 
1 1 1   12   19    3 o   4.7602   0.3183   23.580   2.9622   28.740   4.1484   18.212   4.2311   5.3142   0.3903   4.2062   0.5030 1.107975 0.6366401 
1 1 1   12   19    4 o   10.413   0.2022  109.765   4.1980  116.332   5.8458  102.773   6.0322   10.740   0.2722   10.086   0.2990 0.6541662 0.4043533 
1 1 1   12   19    5 o   5.6797   0.3573   32.798   3.9822   35.400   6.3640   31.124   5.1053   5.8494   0.5440   5.5101   0.4633 0.3392305 0.7145185 
1 1 1   12   19    6 o   2.9041   0.8229   9.4000   4.9976   0.0000   0.0000   9.4000   4.9976  ?   ?    2.9041   0.8229      ?      ? 
1 1 1   12   19    7 o   2.6139   0.6129   7.2299   3.5505   7.4000   6.4473   7.1559   4.2535   2.6733   0.9544   2.5546   0.7693 0.1186538 1.225820 
1 1 1   12   19    8 o   3.1167   0.5887   11.210   3.5603   10.200   6.5788   11.628   4.2339   2.9825   0.9660   3.2508   0.6733 -0.2682950 1.177492 
1 1 1   12   19    9 o   2.2091   0.5658   4.6930   3.5467  -0.9000   6.1354   7.5000   4.3466   1.8432   0.8216   2.5750   0.7782 -0.7317574 1.131618 
1 1 1   12   19   10 o   4.9619   0.9905   30.500   9.4854   0.0000   0.0000   30.500   9.4854  ?   ?    4.9619   0.9905      ?      ? 
1 1 1   12   19   11 o   2.1104   0.5372   5.0805   3.1502  -2.9000   7.0674   7.0593   3.5192   1.7719   0.8241   2.4490   0.6893 -0.6771339 1.074367 
1 1 1   12   19   12 o   2.7259   0.7930   9.4000   4.5840   0.0000   0.0000   9.4000   4.5840  ?   ?    2.7259   0.7930      ?      ? 
1 1 1   12   19   13 o   4.2517   0.5717   21.728   4.0072   22.800   8.2844   21.400   4.5785   4.0666   1.0203   4.4368   0.5160 -0.3702583 1.143333 
1 1 1   12   19   14 o   2.1344   0.8568   4.5762   5.5805   4.5762   5.5805   0.0000   0.0000   2.1344   0.8568  ?   ?       ?      ? 
1 1 1   12   19   15 o   2.0753   0.6612   1.9823   5.4142   0.8000   6.5635   4.5000   9.5779   1.8664   0.8395   2.2841   1.0217 -0.4177254 1.322351 
1 1 1   12   20    0 o   10.017   0.3181  102.339   6.3322   97.000   9.0322  107.500   8.8799   9.7520   0.4655   10.282   0.4336 -0.000000 0.000000 
1 1 1   12   20    1 o   2.7363   0.5137   8.3274   3.0558   11.930   4.2084   4.3091   4.4444   3.3160   0.6578   2.1565   0.7893 1.159436 1.027463 
1 1 1   12   20    2 o   13.799   0.2075  192.260   5.3977  193.100   9.3499  191.840   6.6105   13.797   0.3388   13.801   0.2395 -0.4093170E-02 0.4149334 
1 1 1   12   20    3 o   3.4255   0.5300   13.250   3.2954   13.913   3.9018   11.600   6.1549   3.6636   0.5325   3.1874   0.9165 0.4762812 1.060005 
1 1 1   12   20    4 o   11.126   0.2543  126.966   5.0959  128.329   6.0402  123.600   9.4920   11.273   0.2679   10.978   0.4323 0.2948332 0.5085908 
1 1 1   12   20    5 o   4.7350   0.4167   23.846   3.8626   22.000   5.9568   25.185   5.0740   4.5478   0.6549   4.9223   0.5154 -0.3744798 0.8334058 
1 1 1   12   20    6 f   2.9036   0.6696   9.6088   4.7857   13.600   6.4439   4.7000   7.1463   3.3947   0.9242   2.4124   0.9691 0.9823415 1.339199 
1 1 1   12   20    7 o   2.9275   1.0593   10.100   7.9716   0.0000   0.0000   10.100   7.9716  ?   ?    2.9275   1.0593      ?      ? 
1 1 1   12   20    8 o   2.5577   0.6160   7.5487   3.7662   8.7000   5.6033   6.6000   5.0866   2.6976   0.8924   2.4177   0.8493 0.2798874 1.231949 
1 1 1   12   20    9 o   2.3841   0.7687   6.7609   4.1699   0.0000   0.0000   6.7609   4.1699  ?   ?    2.3841   0.7687      ?      ? 
1 1 1   12   20   10 o   3.3629   0.7149   15.262   4.8727   14.000   5.7695   18.400   9.1002   3.2795   0.8666   3.4463   1.1372 -0.1668410 1.429739 
1 1 1   12   20   11 o   4.7225   0.4771   24.038   4.5059   0.0000   0.0000   24.038   4.5059  ?   ?    4.7225   0.4771      ?      ? 
1 1 1   12   20   12 o   2.7777   0.7395   10.580   5.7620   12.900   7.5289   7.3000   8.9521   3.0305   1.0348   2.5249   1.0568 0.5056391 1.479074 
1 1 1   12   20   13 o   5.0111   0.4509   28.614   3.9647   28.300   7.5673   28.733   4.6547   4.8377   0.7821   5.1846   0.4489 -0.3469353 0.9017903 
1 1 1   12   20   14 f   1.7970   0.8478  -2.7000   7.9457  -2.7000   7.9457   0.0000   0.0000   1.7970   0.8478  ?   ?       ?      ? 
1 1 1   12   21    0 o   3.2622   0.8009   7.8639   4.2810   9.7000   7.2963   6.9000   5.2866   3.5140   1.2189   3.0105   1.0393 -0.000000 0.000000 
1 1 1   12   21    1 o   11.080   0.2059  124.608   4.5630  125.587   6.4697  123.640   6.4364   11.124   0.2908   11.037   0.2916 0.8700371E-01 0.4118142 
1 1 1   12   21    2 o   4.3271   0.5826   21.466   4.8453   20.300   7.5014   22.300   6.3468   4.1301   0.9305   4.5241   0.7014 -0.3939848 1.165247 
1 1 1   12   21    3 o   3.6621   0.4305   14.803   2.9668   15.693   3.8201   13.450   4.7094   3.8704   0.4935   3.4538   0.7056 0.4166296 0.8610685 
1 1 1   12   21    4 o   8.1828   0.3001   69.129   4.8481   71.800   7.5358   67.243   6.3327   8.2952   0.4542   8.0704   0.3923 0.2247772 0.6002127 
1 1 1   12   21    5 o   3.3002   0.5551   14.190   3.8723   6.7000   6.4633   18.384   4.8364   2.4777   0.9427   4.1228   0.5865 -1.645140 1.110252 
1 1 1   12   21    6 o   1.8491   0.5836  -0.7814   4.3223  -3.2000   5.5347   3.0000   6.9204   1.5576   0.7260   2.1407   0.9140 -0.5831079 1.167253 
1 1 1   12   21    7 o   2.4104   0.5900   7.3401   3.5232   4.2000   6.6598   8.5605   4.1518   2.1741   0.9109   2.6467   0.7500 -0.4726386 1.179947 
1 1 1   12   21    8 o   2.1020   0.5771   4.8345   3.5939   0.7000   6.7263   6.4864   4.2516   1.9018   0.8530   2.3021   0.7776 -0.4003930 1.154292 
1 1 1   12   21    9 o   2.6392   0.7255   9.1086   5.4469   7.3000   7.1559   11.600   8.3987   2.4440   0.9739   2.8344   1.0755 -0.3903968 1.450930 
1 1 1   12   21   10 f   1.8716   0.5373   2.6079   3.4268  -7.4000   7.5558   5.1994   3.8449   1.6176   0.7802   2.1256   0.7388 -0.5080307 1.074547 
1 1 1   12   21   11 o   2.3087   0.7761   6.4410   4.2347   0.0000   0.0000   6.4410   4.2347  ?   ?    2.3087   0.7761      ?      ? 
1 1 1   12   21   12 o   3.1954   0.6316   12.830   3.7163   16.200   7.8731   11.864   4.2154   3.2632   1.0567   3.1276   0.6922 0.1355972 1.263253 
1 1 1   12   21   13 o   2.7015   1.0866   11.800   8.9947   11.800   8.9947   0.0000   0.0000   2.7015   1.0866  ?   ?       ?      ? 
1 1 1   12   22    0 o   1.5823   0.7922  -2.3000   5.7147   0.0000   0.0000  -2.3000   5.7147   1.5823   0.7922   1.5823   0.7922 -0.000000 0.000000 
1 1 1   12   22    1 o   2.8660   0.5628   9.8143   3.3900   13.400   5.1830   7.1335   4.4815   3.3054   0.7940   2.4267   0.7979 0.8786306 1.125615 
1 1 1   12   22    2 o   2.6787   0.9245   9.3000   6.0150   0.0000   0.0000   9.3000   6.0150  ?   ?    2.6787   0.9245      ?      ? 
1 1 1   12   22    3 f   2.9087   0.6754   11.760   4.8782   6.9000   7.6439   15.100   6.3362   2.4374   0.9939   3.3801   0.9149 -0.9426725 1.350892 
1 1 1   12   22    4 o   1.6690   0.7973  -5.5000   7.4748  -5.5000   7.4748   0.0000   0.0000   1.6690   0.7973  ?   ?       ?      ? 
1 1 1   12   22    5 o   5.9826   0.5849   40.100   6.9982   0.0000   0.0000   40.100   6.9982  ?   ?    5.9826   0.5849      ?      ? 
1 1 1   12   22    6 o   2.0959   0.5781   2.3734   3.8853   9.9000   6.0532  -2.9000   5.0668   2.7167   0.9278   1.4752   0.6899 1.241528 1.156237 
1 1 1   12   22    7 o   3.1975   0.6195   13.453   3.9644   12.300   7.1569   13.964   4.7617   2.9758   1.0089   3.4192   0.7191 -0.4433858 1.238964 
1 1 1   12   22    8 o   2.3954   0.8463   7.0000   5.0567   0.0000   0.0000   7.0000   5.0567  ?   ?    2.3954   0.8463      ?      ? 
1 1 1   12   22    9 o   2.1436   0.9359   3.1000   7.5800   3.1000   7.5800   0.0000   0.0000   2.1436   0.9359  ?   ?       ?      ? 
1 1 1   12   22   10 o   2.8166   0.7321   10.528   6.0234   2.7000   8.2641   19.400   8.7976   2.1214   0.9490   3.5117   1.1149 -1.390374 1.464106 
1 1 1   12   22   11 o   3.0890   0.6583   13.884   4.1992   13.000   8.8932   14.138   4.7637   2.8130   1.0964   3.3650   0.7289 -0.5520356 1.316572 
1 1 1   12   23    0 o   5.0266   0.7035   21.474   4.9849   24.700   7.8569   19.300   6.4491   5.3106   1.0300   4.7425   0.9585 -0.000000 0.000000 
1 1 1   12   23    1 o   8.6605   0.3120   80.552   4.9367   77.600   8.8913   81.868   5.9357   8.4337   0.5271   8.8872   0.3339 -0.4535131 0.6240072 
1 1 1   12   23    2 o   6.1527   0.3344   40.433   4.1050   38.401   5.5730   42.842   6.0695   5.9912   0.4651   6.3142   0.4806 -0.3229909 0.6688154 
1 1 1   12   23    3 o   4.5669   0.6228   33.266   4.8662   13.900   9.7511   39.688   5.6155   3.0373   1.1573   6.0966   0.4605 -3.059286 1.245585 
1 1 1   12   23    4 o   4.0437   0.6558   19.494   5.4547   33.500   8.9785   11.300   6.8674   5.2052   0.8625   2.8822   0.9882 2.322975 1.311658 
1 1 1   12   23    6 o   1.7105   0.5736  -4.1252   5.0041  -4.3000   6.2048  -3.8000   8.4639   1.5689   0.7429   1.8522   0.8742 -0.2832917 1.147203 
1 1 1   12   23    7 o   2.6642   0.6932   9.7912   5.2925   13.700   6.8737   4.1000   8.2942   3.1027   0.9856   2.2257   0.9752 0.8769846 1.386449 
1 1 1   12   23    8 o   2.8900   0.7384   12.088   5.3252   9.3000   6.6671   17.000   8.8504   2.5662   0.9616   3.2138   1.1207 -0.6475511 1.476750 
1 1 1   12   23    9 o   2.3628   0.6337   6.8886   3.7188   9.4000   7.4831   6.0649   4.2854   2.5331   1.0002   2.1925   0.7786 0.3406291 1.267487 
1 1 1   12   24    0 o   3.1081   1.1478   8.3000   6.8536   0.0000   0.0000   8.3000   6.8536   3.1081   1.1478   3.1081   1.1478 -0.000000 0.000000 
1 1 1   12   24    1 o   5.0917   0.3878   28.925   3.9060   30.999   5.3077   26.474   5.7689   5.3363   0.4973   4.8470   0.5951 0.4892921 0.7755501 
1 1 1   12   24    2 o   2.7267   0.6204   10.762   4.4374   2.5000   8.2835   14.088   5.2550   2.1215   0.9495   3.3318   0.7989 -1.210287 1.240889 
1 1 1   12   24    3 o   9.1359   0.3131   87.688   5.2797   95.100   9.6277   84.500   6.3138   9.2883   0.5183   8.9835   0.3514 0.3047819 0.6261721 
1 1 1   12   24    4 o   4.5922   0.5643   26.446   4.4423   26.300   8.3767   26.503   5.2398   4.3089   0.9925   4.8755   0.5374 -0.5666113 1.128623 
1 1 1   12   24    5 f   6.1772   0.4734   46.390   5.0277   41.400   9.4811   48.342   5.9302   5.6676   0.8364   6.6867   0.4434 -1.019132 0.9467032 
1 1 1   12   24    6 o   4.6341   0.7627   26.800   7.0693   0.0000   0.0000   26.800   7.0693  ?   ?    4.6341   0.7627      ?      ? 
1 1 1   13    0    1 o   8.8844   0.2892   79.111   4.8080   85.500   8.5045   76.110   5.8289   9.1130   0.4695   8.6559   0.3379 -0.000000 0.000000 
1 1 1   13    0    2 o   3.5676   0.4898   10.250   2.5070   11.000   3.5454   9.5000   3.5454   3.6822   0.6497   3.4531   0.7333 -0.000000 0.000000 
1 1 1   13    0    3 o   8.3234   0.3421   70.811   5.6492   70.200   8.0638   71.400   7.9166   8.2853   0.4906   8.3616   0.4769 -0.000000 0.000000 
1 1 1   13    0    4 f   2.4805   0.5447   4.3737   2.5159   8.3000   3.6448   0.8000   3.4772   3.2767   0.8128   1.6842   0.7254 -0.000000 0.000000 
1 1 1   13    0    5 o   2.1334   0.5819   2.5556   2.7859   4.8000   3.8542   0.1000   4.0315   2.5937   0.8893   1.6731   0.7506 -0.000000 0.000000 
1 1 1   13    0    6 o   3.1674   0.6393   7.5773   2.9431   9.5000   4.2465   5.8000   4.0828   3.5137   0.8834   2.8212   0.9243 -0.000000 0.000000 
1 1 1   13    0    7 o   2.6241   0.6248   4.7441   2.6501   6.3000   4.1820   3.7000   3.4258   2.9284   0.9372   2.3199   0.8264 -0.000000 0.000000 
1 1 1   13    0    8 o   4.1723   0.5968   13.920   3.5353   10.300   4.8851   17.900   5.1227   3.6660   0.9701   4.6786   0.6953 -0.000000 0.000000 
1 1 1   13    0    9 o   2.2736   0.8981   3.0000   4.5961   0.0000   0.0000   3.0000   4.5961   2.2736   0.8981   2.2736   0.8981 -0.000000 0.000000 
1 1 1   13    0   10 o   4.5091   0.8652   16.600   5.6227   16.600   5.6227   0.0000   0.0000   4.5091   0.8652   4.5091   0.8652 -0.000000 0.000000 
1 1 1   13    0   11 o   3.4066   0.7117   8.9782   3.4222   10.900   5.4148   7.7000   4.4160   3.6832   1.0491   3.1301   0.9620 -0.000000 0.000000 
1 1 1   13    0   12 o   4.3954   0.6673   14.979   4.0587   19.800   6.5013   11.900   5.1955   4.9120   0.9069   3.8789   0.9791 -0.000000 0.000000 
1 1 1   13    0   13 o   2.8236   0.7077   5.8091   3.6890   3.6000   5.6025   7.5000   4.9015   2.4841   0.9870   3.1632   1.0145 -0.000000 0.000000 
1 1 1   13    0   14 o   2.5166   0.5654   6.4758   3.3061  -9.2000   8.2211   9.5000   3.6109   1.5621   0.8509   3.4712   0.7448 -0.000000 0.000000 
1 1 1   13    0   15 o   3.1724   0.7499   8.2010   4.1230   4.5000   7.3504   9.9000   4.9803   2.7695   1.1171   3.5752   1.0008 -0.000000 0.000000 
1 1 1   13    0   16 o   3.5003   1.0240   9.5000   5.0858   0.0000   0.0000   9.5000   5.0858   3.5003   1.0240   3.5003   1.0240 -0.000000 0.000000 
1 1 1   13    0   17 o   3.0386   0.7877   6.4681   4.4720   8.0000   6.9771   5.4000   5.8261   3.2846   1.1764   2.7925   1.0479 -0.000000 0.000000 
1 1 1   13    0   18 o   4.0030   0.8287   13.127   4.8022   11.000   8.5696   14.100   5.7981   3.7923   1.3195   4.2137   1.0030 -0.000000 0.000000 
1 1 1   13    0   19 o   2.2217   0.6991   17.960   4.5219   6.9000   8.8721   21.841   5.2558   3.2046   1.2554   1.2388   0.6157 -0.000000 0.000000 
1 1 1   13    0   20 o   4.5566   1.2835   16.900   8.1557   0.0000   0.0000   16.900   8.1557   4.5566   1.2835   4.5566   1.2835 -0.000000 0.000000 
1 1 1   13    0   21 o   2.6862   0.7765   4.1800   4.9230   8.9000   8.2811   1.6000   6.1224   3.2679   1.2403   2.1046   0.9345 -0.000000 0.000000 
1 1 1   13    0   22 o   1.7815   0.5577   0.4590   3.2054  -3.2921   4.7240   3.6596   4.3637   1.3062   0.6827   2.2567   0.8820 -0.000000 0.000000 
1 1 1   13    0   23 o   2.9066   0.7880   4.0763   5.3777  -3.8000   6.9534   15.800   8.4833   1.6156   0.8372   4.1975   1.3353 -0.000000 0.000000 
1 1 1   13    0   24 o   2.8016   0.8286   6.8122   6.0446   7.6000   9.1404   6.2000   8.0581   2.8922   1.2086   2.7110   1.1339 -0.000000 0.000000 
1 1 1   13    1    0 o   4.1611   0.4738   17.682   2.5923   12.600   4.7975   19.777   3.0808   3.9448   0.8777   4.3773   0.3574 -0.000000 0.000000 
1 1 1   13    1    1 o   3.2731   0.3881   11.000   2.5405   0.0000   0.0000   11.000   2.5405  ?   ?    3.2731   0.3881      ?      ? 
1 1 1   13    1    2 o   2.0413   0.3598   4.5489   1.4639   5.0727   1.9252   3.8309   2.2539   2.1840   0.4555   1.8986   0.5572 0.2853787 0.7196624 
1 1 1   13    1    3 o   2.2364   0.7140   5.2000   3.6043   5.2000   3.6043   0.0000   0.0000   2.2364   0.7140  ?   ?       ?      ? 
1 1 1   13    1    4 o   2.8953   0.3576   9.1372   1.9392   11.974   2.6496   5.8650   2.8458   3.4425   0.3848   2.3480   0.6029 1.094467 0.7152413 
1 1 1   13    1    5 o   2.4113   0.5289   5.9791   2.8173   5.5000   3.9036   6.5000   4.0703   2.3270   0.7431   2.4956   0.7528 -0.1685495 1.057752 
1 1 1   13    1    6 o   1.5587   0.4089   1.7514   1.7694   0.3870   2.5786   2.9655   2.4325   1.3600   0.5681   1.7574   0.5882 -0.3973875 0.8177397 
1 1 1   13    1    7 o   2.2106   0.4837   4.7214   2.2897   6.2000   3.8317   3.9002   2.8555   2.4424   0.7289   1.9788   0.6359 0.4636525 0.9673594 
1 1 1   13    1    8 f   1.4117   0.4532  -1.9762   2.7061  -4.1000   4.6661  -0.9000   3.3217   1.4349   0.6681   1.3885   0.6124 0.4638612E-01 0.9063340 
1 1 1   13    1    9 o   4.0840   0.3451   17.516   2.7151   12.496   3.9078   22.200   3.7752   3.4886   0.5601   4.6793   0.4034 -1.190699 0.6902319 
1 1 1   13    1   10 o   2.4160   0.5107   6.4092   2.4342   5.8000   5.0334   6.5952   2.7811   2.3728   0.8437   2.4593   0.5756 -0.8642673E-01 1.021327 
1 1 1   13    1   11 o   2.9636   0.4406   10.322   2.5449   6.6043   3.9326   13.000   3.3382   2.4065   0.7427   3.5208   0.4741 -1.114295 0.8811290 
1 1 1   13    1   12 o   2.5680   0.5427   6.3439   3.8277  -2.7000   5.8536   13.100   5.0593   1.7057   0.7773   3.4302   0.7577 -1.724503 1.085495 
1 1 1   13    1   13 o   2.1773   0.5678   2.5636   3.4039  -0.6000   4.2812   8.0000   5.6122   1.6059   0.7022   2.7487   0.8924 -1.142728 1.135501 
1 1 1   13    1   14 o   1.8040   0.4805   2.6057   2.2776   2.3291   3.9302   2.7455   2.7947   1.8568   0.7274   1.7513   0.6280 0.1055219 0.9610112 
1 1 1   13    1   15 o   2.3881   0.4711   5.2611   2.2382   3.5971   2.6715   9.1796   4.0996   1.8830   0.6159   2.8932   0.7131 -1.010275 0.9422131 
1 1 1   13    1   16 o   1.3705   0.6396  -3.6000   4.3151   0.0000   0.0000  -3.6000   4.3151  ?   ?    1.3705   0.6396      ?      ? 
1 1 1   13    1   17 o   2.9745   0.9574   9.9000   6.4704   0.0000   0.0000   9.9000   6.4704  ?   ?    2.9745   0.9574      ?      ? 
1 1 1   13    1   18 o   2.2237   0.5341   4.0630   2.9105   8.2316   4.7774   1.6027   3.6702   2.7345   0.8135   1.7129   0.6923 1.021559 1.068151 
1 1 1   13    1   19 o   2.4594   0.5153   6.5161   2.7420   7.8677   3.9523   5.2619   3.8073   2.6742   0.7221   2.2445   0.7353 0.4296458 1.030561 
1 1 1   13    1   20 o   2.5271   0.5864   4.8757   3.7439   0.1876   4.6809   13.200   6.2375   1.7109   0.7413   3.3434   0.9089 -1.632513 1.172878 
1 1 1   13    1   21 o   2.4271   0.5129   7.0923   2.7712   4.9708   4.2416   8.6723   3.6605   2.1289   0.7723   2.7253   0.6751 -0.5964034 1.025759 
1 1 1   13    1   22 f   2.0551   0.5955   3.7798   3.9977   1.5000   6.0301   5.5674   5.3398   1.8955   0.8310   2.2146   0.8533 -0.3190585 1.191070 
1 1 1   13    1   23 o   2.7999   0.5520   10.574   3.4410   13.147   4.2592   5.7393   5.8392   3.3481   0.6595   2.2517   0.8853 1.096395 1.103936 
1 1 1   13    1   24 o   1.8282   0.4833   3.6187   2.5284   5.1816   3.1963   1.0058   4.1328   2.0640   0.6736   1.5923   0.6932 0.4717543 0.9665810 
1 1 1   13    2    1 o   4.9757   0.2220   25.508   2.1490   27.220   2.7940   23.027   3.3628   5.1923   0.2691   4.7592   0.3533 0.4330783 0.4440758 
1 1 1   13    2    2 o   7.7165   0.2797   60.334   3.6229   60.166   4.1252   60.900   7.5762   7.7274   0.2669   7.7055   0.4916 0.2193546E-01 0.5593977 
1 1 1   13    2    3 o   5.5959   0.2320   32.049   2.4876   33.280   3.1352   29.957   4.0871   5.7509   0.2726   5.4409   0.3756 0.3099566 0.4640869 
1 1 1   13    2    4 o   7.0190   0.2214   49.556   3.0128   49.499   3.8171   49.651   4.9068   7.0190   0.2719   7.0189   0.3495 0.3671646E-04 0.4428445 
1 1 1   13    2    5 o   1.9152   0.3982   3.6410   1.8268   0.8421   2.7126   5.9640   2.4712   1.4519   0.5921   2.3785   0.5327 -0.9266148 0.7964532 
1 1 1   13    2    6 o   4.0959   0.3050   17.258   2.3926   23.476   3.4402   11.433   3.3298   4.8304   0.3561   3.3613   0.4953 1.469123 0.6100335 
1 1 1   13    2    7 f   2.4210   0.4718   6.3306   2.3350   7.0579   2.9038   5.0000   3.9277   2.5866   0.5761   2.2554   0.7472 0.3311903 0.9435207 
1 1 1   13    2    8 o   4.7739   0.3231   22.168   3.0041   19.367   3.7618   27.100   4.9912   4.3772   0.4297   5.1706   0.4826 -0.7934561 0.6462197 
1 1 1   13    2    9 o   3.5985   0.4541   13.193   3.2680   13.193   3.2680   0.0000   0.0000   3.5985   0.4541  ?   ?       ?      ? 
1 1 1   13    2   10 o   3.7216   0.3467   13.862   2.5128   16.903   4.1741   12.133   3.1469   4.0206   0.5191   3.4226   0.4597 0.5980182 0.6933873 
1 1 1   13    2   11 o   1.9793   0.5723   2.0178   3.5788   5.2000   5.7451   0.0000   4.5748   2.3011   0.8855   1.6574   0.7252 0.6437076 1.144624 
1 1 1   13    2   12 o   3.5062   0.4365   13.137   2.9529   16.138   4.2358   10.300   4.1186   3.9471   0.5366   3.0653   0.6886 0.8817403 0.8729899 
1 1 1   13    2   13 o   3.3435   0.5167   14.077   2.7118   15.368   2.9861   8.0000   6.4767   3.8948   0.3833   2.7922   0.9596 1.102538 1.033324 
1 1 1   13    2   14 o   6.2414   0.2102   39.134   2.6182   37.335   3.5629   41.245   3.8604   6.0868   0.2927   6.3960   0.3018 -0.3092303 0.4203937 
1 1 1   13    2   15 o   4.0770   0.2966   16.913   2.4048   16.537   3.2203   17.388   3.6159   4.0296   0.3996   4.1244   0.4384 -0.9476566E-01 0.5931410 
1 1 1   13    2   16 o   2.1173   0.4368   4.9207   2.0459   6.2973   2.6656   2.9472   3.1916   2.4142   0.5625   1.8204   0.6685 0.5937556 0.8736534 
1 1 1   13    2   17 f   1.5547   0.4923  -1.3428   3.0758  -1.2452   3.9157  -1.5000   4.9701   1.4650   0.6544   1.6443   0.7357 -0.1792217 0.9846627 
1 1 1   13    2   18 o   3.0059   0.6801   9.3666   4.3066   8.2000   5.1170   12.200   7.9744   2.7357   0.8477   3.2761   1.0637 -0.5403612 1.360179 
1 1 1   13    2   19 o   2.8881   0.4954   9.6931   2.9350   11.998   3.6874   5.7095   4.8481   3.4020   0.5420   2.3741   0.8294 1.027875 0.9907635 
1 1 1   13    2   20 o   2.2547   0.5890   3.9595   3.7802   0.0449   5.1226   8.6400   5.6013   1.7651   0.7700   2.7443   0.8915 -0.9791751 1.178034 
1 1 1   13    2   21 o   2.4103   0.5547   7.2407   3.5454   10.359   4.2683   0.3000   6.3674   2.9447   0.7287   1.8758   0.8365 1.068846 1.109380 
1 1 1   13    2   22 o   2.4311   0.6238   7.0177   4.0627   4.0000   5.6246   10.310   5.8747   2.0738   0.8499   2.7885   0.9134 -0.7146368 1.247625 
1 1 1   13    2   23 o   2.0634   0.5163   4.8613   2.7093   5.9969   3.7469   3.6171   3.9222   2.2331   0.7293   1.8937   0.7309 0.3394544 1.032527 
1 1 1   13    2   24 o   2.7680   0.4562   7.2995   3.0108   18.763   5.0212   0.8644   3.7621   4.0074   0.6265   1.5286   0.6634 2.478797 0.9124878 
1 1 1   13    3    0 o   14.419   0.3622  211.417   10.414  208.200   14.544  214.800   14.917   14.308   0.5097   14.531   0.5147 -0.000000 0.000000 
1 1 1   13    3    1 o   1.5158   0.3846   1.8558   1.3876   1.4913   1.6604   2.7000   2.5269   1.3270   0.4829   1.7046   0.5986 -0.3775959 0.7691119 
1 1 1   13    3    2 o   6.5098   0.2141   43.216   2.7358   45.809   3.6080   39.709   4.1965   6.7478   0.2673   6.2718   0.3346 0.4759841 0.4282502 
1 1 1   13    3    3 o   2.8320   0.3671   8.5885   1.8160   8.9478   2.1521   7.7000   3.3840   2.9781   0.3613   2.6859   0.6392 0.2922406 0.7342501 
1 1 1   13    3    4 o   3.5510   0.2676   12.754   1.8401   12.876   2.3339   12.552   2.9914   3.5774   0.3262   3.5246   0.4244 0.5280256E-01 0.5352461 
1 1 1   13    3    5 o   4.1829   0.2445   17.234   2.0061   15.843   2.5576   19.457   3.2342   3.9699   0.3221   4.3960   0.3679 -0.4260657 0.4889683 
1 1 1   13    3    6 f   7.9467   0.2111   63.589   3.2610   64.155   4.1582   62.684   5.2557   7.9969   0.2600   7.8966   0.3328 0.1002207 0.4222988 
1 1 1   13    3    7 f   3.6309   0.3871   12.053   2.5867   20.300   4.5728   8.1719   3.1368   4.4766   0.5107   2.7852   0.5819 1.691419 0.7742305 
1 1 1   13    3    8 o   8.0015   0.2363   64.388   3.7741   70.460   5.4442   58.770   5.2366   8.3656   0.3254   7.6374   0.3428 0.7282233 0.4726620 
1 1 1   13    3    9 o   5.0606   0.2871   26.135   2.8849   25.451   4.3151   26.687   3.8794   4.9948   0.4320   5.1264   0.3784 -0.1316023 0.5742351 
1 1 1   13    3   10 o   2.0592   0.4705   4.2161   2.2253   6.3667   3.5162   2.7792   2.8742   2.3844   0.6948   1.7340   0.6347 0.6504816 0.9410856 
1 1 1   13    3   11 f   4.6881   0.2959   22.692   2.7571   26.327   4.0049   19.418   3.8012   5.0523   0.3963   4.3239   0.4396 0.7283821 0.5918628 
1 1 1   13    3   12 o   1.8566   0.4920   2.8766   2.4755   2.3274   3.6578   3.3407   3.3625   1.8041   0.7031   1.9090   0.6884 -0.1048819 0.9840185 
1 1 1   13    3   13 o   3.3120   0.4302   11.630   2.7601   12.678   3.7510   10.393   4.0759   3.5171   0.5332   3.1069   0.6752 0.4101939 0.8603997 
1 1 1   13    3   14 o   2.8833   0.5900   9.1812   3.5398   8.1000   5.9415   9.7762   4.4075   2.7726   0.9191   2.9939   0.7402 -0.2212453 1.180095 
1 1 1   13    3   15 o   3.2820   0.4032   12.202   2.3529   13.802   2.9020   9.1319   4.0197   3.6809   0.3942   2.8831   0.7034 0.7978351 0.8063071 
1 1 1   13    3   16 o   2.0954   0.6005   1.3910   4.0195   6.2000   6.3644  -1.8000   5.1843   2.5341   0.9415   1.6567   0.7455 0.8774790 1.200944 
1 1 1   13    3   17 o   3.0729   0.6984   10.270   4.6716   9.4000   5.7266   12.000   8.0772   2.9026   0.8963   3.2433   1.0714 -0.3407176 1.396895 
1 1 1   13    3   18 o   2.3597   0.4899   6.0155   2.7588   1.6530   4.2717   9.1369   3.6133   1.8167   0.7421   2.9027   0.6397 -1.086031 0.9797632 
1 1 1   13    3   19 o   2.4919   0.6039   3.6687   3.2676   12.700   7.1150   1.2548   3.6785   3.3152   0.9942   1.6686   0.6860 1.646535 1.207891 
1 1 1   13    3   20 o   3.2072   0.6565   11.132   4.5720   18.700   7.4295   6.5199   5.8004   3.9370   0.9536   2.4775   0.9025 1.459476 1.312965 
1 1 1   13    3   21 o   2.1235   0.5070   5.2303   2.5812   4.2866   3.9171   5.9546   3.4316   1.9993   0.7395   2.2477   0.6938 -0.2483823 1.013996 
1 1 1   13    3   22 o   1.7276   0.4826   2.6359   2.4410   0.5424   4.5533   3.4803   2.8916   1.6506   0.7229   1.8046   0.6397 -0.1539878 0.9652672 
1 1 1   13    3   23 o   2.4000   0.5518   7.2031   2.9871   7.4684   3.6894   6.6983   5.0894   2.4736   0.7091   2.3265   0.8457 0.1471226 1.103636 
1 1 1   13    4    0 o   1.7646   0.6771   1.9000   2.5048   1.9000   2.5048   0.0000   0.0000   1.7646   0.6771   1.7646   0.6771 -0.000000 0.000000 
1 1 1   13    4    1 o   7.3888   0.2733   53.988   3.8232   51.658   4.6576   58.800   6.6940   7.1609   0.3252   7.6167   0.4394 -0.4558473 0.5466828 
1 1 1   13    4    2 o   6.6125   0.2068   43.792   2.7018   42.890   3.5389   45.053   4.1835   6.5338   0.2708   6.6912   0.3126 -0.1574783 0.4135996 
1 1 1   13    4    3 o   3.6371   0.3465   14.178   2.3348   16.543   3.0635   10.900   3.6064   4.0506   0.3782   3.2236   0.5807 0.8269708 0.6929995 
1 1 1   13    4    4 o   9.5842   0.2705   92.204   5.1860   92.204   5.1860   0.0000   0.0000   9.5842   0.2705  ?   ?       ?      ? 
1 1 1   13    4    5 o   7.9076   0.3000   63.917   3.7229   64.451   4.1479   61.700   8.4435   8.0152   0.2588   7.8000   0.5413 0.2152271 0.5999202 
1 1 1   13    4    6 o   5.5361   0.2435   30.716   2.6882   29.466   3.6421   32.211   3.9841   5.4135   0.3364   5.6587   0.3520 -0.2451339 0.4869149 
1 1 1   13    4    7 o   7.6938   0.2204   60.955   3.2659   65.802   4.1975   53.520   5.1989   8.0970   0.2592   7.2905   0.3566 0.8065195 0.4408119 
1 1 1   13    4    8 o   6.4410   0.2394   41.850   3.0804   44.513   4.4109   39.314   4.3039   6.6421   0.3320   6.2400   0.3449 0.4020662 0.4787295 
1 1 1   13    4    9 o   3.1703   0.3546   10.653   2.1649   11.730   2.9472   9.3906   3.1906   3.3817   0.4357   2.9589   0.5597 0.4228759 0.7092937 
1 1 1   13    4   10 o   3.4341   0.3924   12.802   2.6078   14.010   3.5933   11.458   3.7905   3.6506   0.4921   3.2176   0.6114 0.4330761 0.7848507 
1 1 1   13    4   11 o   2.8365   0.5532   9.2791   2.9923   9.6243   3.4379   8.2000   6.0777   2.9672   0.5999   2.7057   0.9296 0.2614462 1.106358 
1 1 1   13    4   12 o   2.0973   0.6043   2.2978   3.9680   3.2000   6.0086   1.6000   5.2841   2.2219   0.8900   1.9727   0.8176 0.2492225 1.208601 
1 1 1   13    4   13 o   2.2600   0.4995   5.3227   2.5072   5.4636   3.5146   5.1766   3.5776   2.2826   0.7018   2.2375   0.7111 0.4512167E-01 0.9990363 
1 1 1   13    4   14 o   1.6368   0.5192  -1.5858   2.9676  -2.1857   3.3864   0.4000   6.1609   1.2776   0.5856   1.9959   0.8575 -0.7182611 1.038436 
1 1 1   13    4   15 o   3.4109   0.3534   11.721   2.3534   10.801   2.9744   13.262   3.8485   3.2442   0.4584   3.5776   0.5379 -0.3333638 0.7067129 
1 1 1   13    4   16 o   2.5234   0.4826   6.5604   2.4810   4.8411   3.1580   9.3323   4.0098   2.1364   0.6666   2.9103   0.6979 -0.7738988 0.9651018 
1 1 1   13    4   17 o   3.9908   0.4014   17.591   2.9413   21.058   3.8772   12.892   4.5144   4.5387   0.4271   3.4429   0.6797 1.095792 0.8027973 
1 1 1   13    4   18 o   3.5448   0.4124   13.652   2.7569   10.967   4.1782   15.723   3.6691   3.1739   0.6788   3.9157   0.4685 -0.7418203 0.8247557 
1 1 1   13    4   19 o   2.2706   0.6590   2.5001   4.0142   1.4946   4.5141   6.3000   8.7754   1.8274   0.7564   2.7138   1.0794 -0.8864186 1.318088 
1 1 1   13    4   20 o   2.2298   0.5681   5.3464   2.9697   1.4000   7.2710   6.1366   3.2535   2.1223   0.9217   2.3373   0.6645 -0.2150118 1.136286 
1 1 1   13    4   21 o   2.8213   0.6504   8.6845   4.0270   5.3169   4.7733   17.000   7.5006   2.1649   0.8132   3.4776   1.0152 -1.312735 1.300749 
1 1 1   13    4   22 o   2.1051   0.5284   4.5183   2.8659   7.5889   4.4391   2.3238   3.7527   2.4824   0.7924   1.7277   0.6994 0.7546736 1.056898 
1 1 1   13    4   23 o   1.8004   0.4745   3.4341   2.2760   2.7853   3.7177   3.8231   2.8785   1.7560   0.7013   1.8449   0.6394 -0.8886254E-01 0.9489989 
1 1 1   13    5    0 o   2.8973   0.7675   6.4000   3.0550   6.4000   3.0550   0.0000   0.0000   2.8973   0.7675   2.8973   0.7675 -0.000000 0.000000 
1 1 1   13    5    1 o   5.8590   0.4365   34.700   5.1146   0.0000   0.0000   34.700   5.1146  ?   ?    5.8590   0.4365      ?      ? 
1 1 1   13    5    2 o   3.5620   0.2528   12.950   1.7757   14.702   2.4408   10.979   2.5881   3.8240   0.3191   3.3000   0.3921 0.5239773 0.5055907 
1 1 1   13    5    3 o   3.6318   0.2372   13.219   1.7200   12.509   2.3457   14.044   2.5296   3.5270   0.3325   3.7367   0.3385 -0.2097828 0.4744986 
1 1 1   13    5    4 o   8.0345   0.2013   65.657   3.1769   70.308   4.2121   59.522   4.8381   8.3722   0.2516   7.6967   0.3143 0.6754551 0.4025694 
1 1 1   13    5    5 o   3.8404   0.4067   14.865   3.1241   14.865   3.1241   0.0000   0.0000   3.8404   0.4067  ?   ?       ?      ? 
1 1 1   13    5    6 o   7.1295   0.2663   51.014   3.7972   51.014   3.7972   0.0000   0.0000   7.1295   0.2663  ?   ?       ?      ? 
1 1 1   13    5    7 o   5.0560   0.2816   25.884   2.8153   31.025   4.0566   21.108   3.9103   5.5454   0.3658   4.5666   0.4281 0.9788656 0.5631036 
1 1 1   13    5    8 o   3.2646   0.3694   11.248   2.3203   9.4549   3.3506   12.901   3.2164   2.9753   0.5839   3.5540   0.4525 -0.5786772 0.7387394 
1 1 1   13    5    9 o   1.8116   0.6222   3.3002   2.7226   0.0000   0.0000   3.3002   2.7226  ?   ?    1.8116   0.6222      ?      ? 
1 1 1   13    5   10 o   2.9383   0.6677   9.7662   3.8344   0.0000   0.0000   9.7662   3.8344  ?   ?    2.9383   0.6677      ?      ? 
1 1 1   13    5   11 o   3.1310   0.4815   10.613   3.3491   19.300   4.8194   2.5000   4.6575   4.3050   0.5597   1.9570   0.7837 2.347969 0.9630963 
1 1 1   13    5   12 f   2.2687   0.5626   5.5000   2.5400   5.5000   2.5400   0.0000   0.0000   2.2687   0.5626  ?   ?       ?      ? 
1 1 1   13    5   13 o   2.3800   0.4358   6.3641   2.1365   7.8164   2.7204   4.0262   3.4514   2.7215   0.5187   2.0386   0.7005 0.6828368 0.8716609 
1 1 1   13    5   14 o   2.1842   0.4709   4.2473   2.1474   2.8180   2.5634   7.6110   3.9325   1.7278   0.6031   2.6406   0.7233 -0.9127442 0.9417679 
1 1 1   13    5   15 f   1.7119   0.7656  -1.5000   5.3766   0.0000   0.0000  -1.5000   5.3766  ?   ?    1.7119   0.7656      ?      ? 
1 1 1   13    5   16 o   2.4665   0.4987   6.7620   2.6271   5.1000   4.0437   7.9758   3.4558   2.2313   0.7584   2.7018   0.6479 -0.4704642 0.9974433 
1 1 1   13    5   17 o   3.3028   0.5988   8.3288   3.3129   21.100   8.0477   5.7228   3.6353   4.2924   0.9613   2.3132   0.7141 1.979178 1.197552 
1 1 1   13    5   18 o   2.5172   0.5504   6.0418   3.0841   10.268   5.0754   3.5679   3.8832   3.0339   0.8179   2.0005   0.7369 1.033400 1.100896 
1 1 1   13    5   19 o   1.9548   0.4648   3.4679   2.1315   5.6683   3.5183   2.1920   2.6791   2.2857   0.7020   1.6239   0.6094 0.6618187 0.9296134 
1 1 1   13    5   20 o   2.0553   0.5588   3.6585   2.5068   3.5714   2.7008   4.2000   6.7358   1.8420   0.6198   2.2686   0.9299 -0.4266680 1.117562 
1 1 1   13    5   21 o   2.2932   0.6530   5.9174   4.7578   1.8000   8.2151   7.9955   5.8362   2.0953   0.9411   2.4911   0.9056 -0.3957179 1.306045 
1 1 1   13    5   22 o   2.2837   0.5903   5.6472   3.4904   8.6281   5.5872   3.7391   4.4701   2.5999   0.8914   1.9675   0.7742 0.6323782 1.180683 
1 1 1   13    5   23 o   1.7549   0.5194   1.5814   3.4320   4.8000   4.1301  -5.6000   6.1691   2.0330   0.7578   1.4768   0.7105 0.5562452 1.038788 
1 1 1   13    6    0 o   2.7076   0.5076   5.9555   2.2022   8.5000   3.0042   3.0000   3.2377   3.2787   0.6388   2.1365   0.7889 -0.000000 0.000000 
1 1 1   13    6    1 o   10.105   0.2525  102.462   4.8509  103.700   8.2840  101.816   5.9842   10.142   0.4084   10.068   0.2972 0.7309723E-01 0.5050939 
1 1 1   13    6    2 o   5.9163   0.2519   34.931   2.8519   36.200   4.8255   34.250   3.5354   5.9931   0.4026   5.8394   0.3027 0.1537485 0.5037031 
1 1 1   13    6    3 o   5.7098   0.2213   32.710   2.5226   29.933   3.5032   35.700   3.6355   5.4578   0.3209   5.9618   0.3049 -0.5040627 0.4426748 
1 1 1   13    6    4 o   6.3665   0.2019   40.180   2.5310   37.976   3.2647   43.500   4.0070   6.1521   0.2653   6.5808   0.3044 -0.4287453 0.4038420 
1 1 1   13    6    5 o   3.7477   0.2627   14.116   1.9659   14.596   2.8833   13.699   2.6875   3.8066   0.3787   3.6888   0.3643 0.1177912 0.5254784 
1 1 1   13    6    6 o   2.2172   0.4275   5.2503   2.0537   7.2207   2.7845   2.9000   3.0411   2.6151   0.5498   1.8193   0.6548 0.7957288 0.8550515 
1 1 1   13    6    7 o   3.0737   0.4698   9.6377   2.8878   9.6377   2.8878   0.0000   0.0000   3.0737   0.4698  ?   ?       ?      ? 
1 1 1   13    6    8 o   4.3572   0.3770   18.521   2.9864   23.000   5.7722   16.883   3.4898   4.6622   0.6190   4.0523   0.4306 0.6098542 0.7540775 
1 1 1   13    6    9 o   1.6063   0.4275   1.8214   1.6570   1.2566   1.9056   3.5727   3.3554   1.3113   0.5085   1.9012   0.6873 -0.5899084 0.8549951 
1 1 1   13    6   10 o   2.8555   0.5672   9.4631   3.2618   9.9000   3.9328   8.5000   5.8386   2.9786   0.6757   2.7324   0.9113 0.2461922 1.134482 
1 1 1   13    6   11 o   3.2924   0.4157   11.948   2.5790   16.275   3.5867   7.3170   3.7110   3.9915   0.4493   2.5933   0.6994 1.398185 0.8313133 
1 1 1   13    6   12 f   3.7979   0.4498   11.714   2.2566   10.644   2.3886   20.600   6.8833   3.2435   0.3682   4.3524   0.8208 -1.108917 0.8996545 
1 1 1   13    6   13 o   3.3675   0.5525   11.150   3.3685   9.3240   3.9521   16.000   6.4409   2.9342   0.6858   3.8008   0.8666 -0.8666465 1.105086 
1 1 1   13    6   14 o   2.2533   0.5230   5.0088   3.1584  -0.9000   5.2073   8.4477   3.9726   1.7341   0.7657   2.7726   0.7125 -1.038514 1.045974 
1 1 1   13    6   15 o   2.4982   0.5757   6.7530   2.8174   6.7530   2.8174   0.0000   0.0000   2.4982   0.5757  ?   ?       ?      ? 
1 1 1   13    6   16 o   3.0811   0.6520   10.330   3.8926   0.0000   0.0000   10.330   3.8926  ?   ?    3.0811   0.6520      ?      ? 
1 1 1   13    6   17 o   2.1962   0.4626   4.2129   2.1346   2.4785   2.5604   8.1658   3.8654   1.6637   0.6006   2.7287   0.7037 -1.065046 0.9251497 
1 1 1   13    6   18 o   3.4874   0.5730   13.682   3.9570   10.739   5.6291   16.558   5.5636   3.0877   0.8728   3.8871   0.7427 -0.7994082 1.146027 
1 1 1   13    6   19 o   1.9954   0.5459   3.5426   2.7629  -1.7000   7.1951   4.4493   2.9924   1.9469   0.8770   2.0439   0.6504 -0.9700739E-01 1.091856 
1 1 1   13    6   20 o   2.2805   0.6147   2.4058   2.6597   1.1283   2.8155   13.000   8.1081   1.4565   0.5996   3.1044   1.0733 -1.647965 1.229406 
1 1 1   13    6   21 f   2.3153   0.5910   4.9657   3.0090   11.000   6.5305   3.3394   3.3903   2.8198   0.9637   1.8109   0.6842 1.008927 1.181912 
1 1 1   13    6   22 o   1.8155   0.5345   2.5469   2.9187   3.3576   3.2351  -1.0000   6.7664   1.8116   0.6716   1.8194   0.8317 -0.7768989E-02 1.069004 
1 1 1   13    6   23 o   1.9486   0.8300   3.2212   5.6820   0.0000   0.0000   3.2212   5.6820  ?   ?    1.9486   0.8300      ?      ? 
1 1 1   13    7    0 o   7.3097   0.3060   54.176   4.4307   58.300   6.3651   50.300   6.1714   7.5846   0.4226   7.0348   0.4426 -0.000000 0.000000 
1 1 1   13    7    1 o   4.7582   0.3184   22.750   3.0300   0.0000   0.0000   22.750   3.0300  ?   ?    4.7582   0.3184      ?      ? 
1 1 1   13    7    2 o   7.6501   0.2075   58.754   3.1723   58.426   4.3993   59.109   4.5788   7.6284   0.2884   7.6718   0.2984 -0.4339838E-01 0.4149680 
1 1 1   13    7    3 o   6.0481   0.2118   36.724   2.5609   35.652   3.5785   37.850   3.6665   5.9576   0.3003   6.1386   0.2986 -0.1810317 0.4235361 
1 1 1   13    7    4 o   4.0861   0.2700   17.019   2.1400   16.000   3.4183   17.676   2.7444   3.9801   0.4294   4.1921   0.3273 -0.2119808 0.5399510 
1 1 1   13    7    5 o   3.6413   0.2353   13.128   1.6981   11.671   2.2256   15.156   2.6269   3.4043   0.3269   3.8784   0.3387 -0.4741001 0.4706910 
1 1 1   13    7    6 o   2.1840   0.7044   4.9000   3.5013   0.0000   0.0000   4.9000   3.5013  ?   ?    2.1840   0.7044      ?      ? 
1 1 1   13    7    7 o   2.7408   0.4185   8.4772   1.8547   8.8200   2.0727   7.1000   4.1543   2.9444   0.3520   2.5372   0.7594 0.4071898 0.8370189 
1 1 1   13    7    8 o   2.9062   0.5476   9.2044   3.0663   9.2044   3.0663   0.0000   0.0000   2.9062   0.5476  ?   ?       ?      ? 
1 1 1   13    7    9 f   1.9843   0.4948   4.1181   2.6357   5.8678   2.9889  -2.0000   5.5890   2.2936   0.6315   1.6749   0.7618 0.6186738 0.9895723 
1 1 1   13    7   10 o   1.8401   0.4738   3.1215   1.5317   3.3723   1.5812  -0.7000   6.1714   1.7808   0.4452   1.8994   0.8364 -0.1185958 0.9475275 
1 1 1   13    7   11 o   2.4411   0.4471   7.3147   1.9205   8.1119   2.0797   2.7000   5.0036   2.8308   0.3673   2.0514   0.8153 0.7794244 0.8942773 
1 1 1   13    7   12 o   2.1721   0.8482   3.4000   5.3302   0.0000   0.0000   3.4000   5.3302  ?   ?    2.1721   0.8482      ?      ? 
1 1 1   13    7   13 o   2.5157   0.5318   6.9928   2.3959   7.4000   2.5772   4.4000   6.5034   2.6436   0.5059   2.3879   0.9357 0.2557182 1.063659 
1 1 1   13    7   14 o   2.2057   0.6092   2.1494   3.0816   0.8897   3.3779   8.4000   7.5244   1.5717   0.6528   2.8398   1.0289 -1.268124 1.218484 
1 1 1   13    7   15 o   1.3585   0.4334  -1.8339   2.5698  -4.4976   4.0408  -0.0250   3.3299   1.2583   0.5969   1.4586   0.6286 -0.2002776 0.8668556 
1 1 1   13    7   16 o   2.3411   0.4459   6.0853   1.9770   6.4319   2.2795   5.0329   3.9717   2.4624   0.4801   2.2198   0.7516 0.2425814 0.8918524 
1 1 1   13    7   17 f   2.2146   0.5664   1.6092   3.2814  -1.6836   3.8657   10.100   6.2074   1.4209   0.6412   3.0084   0.9339 -1.587503 1.132827 
1 1 1   13    7   18 o   1.8568   0.7793   1.1958   4.8874   1.1958   4.8874   0.0000   0.0000   1.8568   0.7793  ?   ?       ?      ? 
1 1 1   13    7   19 o   1.9929   0.3709   3.5429   2.0413  -2.3228   2.9957   8.6267   2.7889   1.1556   0.5371   2.8302   0.5115 -1.674607 0.7417479 
1 1 1   13    7   20 o   1.7498   0.5648  -2.5132   4.6178  -7.8000   6.7263   2.2000   6.3509   1.5000   0.7266   1.9996   0.8649 -0.4995958 1.129594 
1 1 1   13    7   21 o   2.4116   0.5290   7.4424   2.7807   8.3043   3.1741   4.5977   5.7666   2.6805   0.6063   2.1428   0.8671 0.5376182 1.058064 
1 1 1   13    7   22 o   2.0283   0.8224   3.9467   5.1976   0.0000   0.0000   3.9467   5.1976  ?   ?    2.0283   0.8224      ?      ? 
1 1 1   13    7   23 o   2.2045   0.7109   6.0714   3.5661   0.0000   0.0000   6.0714   3.5661  ?   ?    2.2045   0.7109      ?      ? 
1 1 1   13    8    0 o   2.1567   0.7365   3.3000   2.6383   3.3000   2.6383   0.0000   0.0000   2.1567   0.7365   2.1567   0.7365 -0.000000 0.000000 
1 1 1   13    8    1 o   2.6504   0.5546   7.4000   2.8456   7.4000   2.8456   0.0000   0.0000   2.6504   0.5546  ?   ?       ?      ? 
1 1 1   13    8    2 o   3.0300   0.3064   9.0491   1.7821   8.5000   2.1990   10.100   3.0420   2.9033   0.3787   3.1567   0.4818 -0.2533724 0.6128488 
1 1 1   13    8    3 o   3.3624   0.3058   11.384   1.9151   11.284   2.3152   11.600   3.4080   3.3463   0.3459   3.3784   0.5044 -0.3212333E-01 0.6116068 
1 1 1   13    8    4 o   1.4857   0.6117   0.8000   2.9311   0.0000   0.0000   0.8000   2.9311  ?   ?    1.4857   0.6117      ?      ? 
1 1 1   13    8    5 o   1.6545   0.4092   1.6110   1.8415  -0.5886   2.3938   4.8000   2.8823   1.1809   0.5204   2.1281   0.6316 -0.9471843 0.8183729 
1 1 1   13    8    6 o   1.6346   0.3322   3.0621   1.4686   4.8776   1.6650  -3.3000   3.1168   2.1498   0.4020   1.1194   0.5290 1.030451 0.6644084 
1 1 1   13    8    7 o   2.2814   0.7257   5.8000   3.7258   0.0000   0.0000   5.8000   3.7258  ?   ?    2.2814   0.7257      ?      ? 
1 1 1   13    8    8 o   1.1227   0.5249  -2.5000   2.9290   0.0000   0.0000  -2.5000   2.9290  ?   ?    1.1227   0.5249      ?      ? 
1 1 1   13    8    9 o   3.6300   0.6556   14.300   4.5846   14.300   4.5846   0.0000   0.0000   3.6300   0.6556  ?   ?       ?      ? 
1 1 1   13    8   10 o   2.4181   0.3946   6.8893   1.5811   7.4540   1.7547   4.4514   3.6458   2.7167   0.3229   2.1196   0.7201 0.5970602 0.7891871 
1 1 1   13    8   11 o   1.4554   0.4494  -0.8494   2.3454  -1.7138   2.8669   0.9000   4.0786   1.1938   0.5440   1.7169   0.7155 -0.5230583 0.8988594 
1 1 1   13    8   12 o   2.9354   0.4827   9.3170   2.9411   5.4237   4.1908   13.096   4.1287   2.3093   0.7721   3.5615   0.5796 -1.252263 0.9654499 
1 1 1   13    8   13 o   2.4252   0.6281   5.5429   3.8184   5.7000   6.6711   5.4663   4.6566   2.5183   0.9578   2.3321   0.8130 0.1862068 1.256299 
1 1 1   13    8   14 o   2.8917   0.4343   10.024   2.0052   10.787   2.2388   6.9278   4.5080   3.2593   0.3435   2.5242   0.7978 0.7350574 0.8685459 
1 1 1   13    8   15 o   2.6656   0.5406   8.5789   2.2290   9.1023   2.3077   1.3000   8.6060   2.9891   0.3860   2.3421   1.0100 0.6469700 1.081211 
1 1 1   13    8   16 o   3.3411   0.3766   11.529   2.2882   11.224   2.7683   12.188   4.0655   3.3161   0.4174   3.3660   0.6270 -0.4995608E-01 0.7532011 
1 1 1   13    8   17 o   3.6711   0.5044   15.959   3.3549   10.598   5.7313   18.754   4.1379   3.0705   0.8849   4.2717   0.4843 -1.201197 1.008762 
1 1 1   13    8   18 o   2.9327   0.6080   10.477   4.3047   2.1000   7.4986   14.595   5.2573   2.2506   0.9559   3.6149   0.7517 -1.364292 1.216071 
1 1 1   13    8   19 o   2.3395   0.5839   5.3854   3.8469   0.0000   5.7316   9.8000   5.1893   1.8204   0.8036   2.8586   0.8472 -1.038179 1.167732 
1 1 1   13    8   20 o   1.7673   0.4913   2.9656   2.4423   3.7999   2.7490  -0.1598   5.3209   1.8460   0.6253   1.6885   0.7580 0.1575102 0.9825899 
1 1 1   13    8   21 o   1.5560   0.4852   0.5638   2.4673   0.7686   2.7513  -0.2773   5.5763   1.3847   0.5831   1.7274   0.7756 -0.3426595 0.9703483 
1 1 1   13    8   22 f   1.8461   0.5351   3.0048   3.1468   1.7527   5.1560   3.7481   3.9725   1.7973   0.7784   1.8950   0.7344 -0.9776950E-01 1.070115 
1 1 1   13    9    0 o   2.0037   0.7514   2.6000   2.9937   0.0000   0.0000   2.6000   2.9937   2.0037   0.7514   2.0037   0.7514 -0.000000 0.000000 
1 1 1   13    9    1 o   1.7804   0.5072   3.3212   1.8936   3.3212   1.8936   0.0000   0.0000   1.7804   0.5072  ?   ?       ?      ? 
1 1 1   13    9    2 o   1.5206   0.3850   2.1124   1.4438   0.7000   2.8255   2.6115   1.6797   1.4475   0.5988   1.5937   0.4842 -0.1461811 0.7700444 
1 1 1   13    9    3 o   5.5945   0.2600   32.266   2.7317   30.200   4.6754   33.337   3.3660   5.4417   0.4296   5.7473   0.2928 -0.3056340 0.5199054 
1 1 1   13    9    4 o   2.9517   0.2811   8.8916   1.6563   8.7886   2.2688   9.0091   2.4237   2.9351   0.3865   2.9683   0.4083 -0.3320122E-01 0.5621806 
1 1 1   13    9    5 o   6.8884   0.2092   48.141   2.8808   46.757   4.0129   49.614   4.1381   6.7864   0.2957   6.9905   0.2960 -0.2041101 0.4183499 
1 1 1   13    9    6 o   2.4773   0.4277   7.1105   1.8931   7.5361   2.1432   5.6000   4.0377   2.7004   0.3968   2.2541   0.7578 0.4462547 0.8554514 
1 1 1   13    9    7 o   4.4497   0.2232   20.175   1.9708   20.034   2.6228   20.357   2.9867   4.4373   0.2955   4.4621   0.3347 -0.2480125E-01 0.4464883 
1 1 1   13    9    8 o   2.6184   0.4710   6.4924   2.2200   5.3000   2.5521   10.200   4.5003   2.2124   0.5724   3.0243   0.7481 -0.8119750 0.9420068 
1 1 1   13    9    9 o   2.0263   0.6625   4.1683   3.0914   4.1683   3.0914   0.0000   0.0000   2.0263   0.6625  ?   ?       ?      ? 
1 1 1   13    9   10 o   2.4073   0.5097   6.2023   2.7937   8.3726   3.6934   3.3000   4.2710   2.7863   0.6708   2.0284   0.7676 0.7579162 1.019423 
1 1 1   13    9   11 o   2.2179   0.5304   4.4771   3.2725   8.0584   4.0563  -2.2000   5.5387   2.7257   0.7296   1.7101   0.7700 1.015592 1.060765 
1 1 1   13    9   12 o   3.7865   0.4322   14.640   3.1250   20.100   4.8853   10.858   4.0657   4.4081   0.5541   3.1648   0.6635 1.243356 0.8644815 
1 1 1   13    9   13 o   2.9574   0.6359   10.074   3.8971   10.864   4.4990   7.7000   7.7991   3.1325   0.7314   2.7822   1.0406 0.3503020 1.271883 
1 1 1   13    9   14 o   2.4975   0.6105   1.5431   4.2296   14.500   7.4581  -4.6000   5.1353   3.5251   1.0075   1.4699   0.6897 2.055206 1.220952 
1 1 1   13    9   15 o   2.7799   0.6019   6.7123   5.0943   16.300   6.4047  -9.8000   8.4051   3.8042   0.8618   1.7555   0.8405 2.048707 1.203790 
1 1 1   13    9   16 o   3.3721   0.5734   12.677   3.8321   11.154   5.3878   14.237   5.4517   3.1565   0.8390   3.5878   0.7818 -0.4313374 1.146858 
1 1 1   13    9   17 o   1.9797   0.5612   2.4973   3.4102   0.7782   5.3610   3.6657   4.4198   1.8916   0.8060   2.0679   0.7813 -0.1763083 1.122472 
1 1 1   13    9   18 o   3.0493   0.4848   12.851   2.5018   5.0324   5.9150   14.555   2.7609   2.3283   0.8978   3.7704   0.3661 -1.442021 0.9696264 
1 1 1   13    9   19 o   1.6940   0.4900   2.1565   2.4110  -1.5630   5.6897   2.9706   2.6618   1.6754   0.7646   1.7126   0.6130 -0.3719866E-01 0.9800043 
1 1 1   13    9   20 o   2.2312   0.5939   5.1677   4.4335  -7.3000   8.4665   9.8781   5.2040   1.7078   0.8243   2.7546   0.8551 -1.046744 1.187711 
1 1 1   13    9   21 o   2.1051   0.6524   2.8428   4.6368   2.3000   9.8575   2.9971   5.2544   2.2571   1.0207   1.9531   0.8129 0.3039800 1.304868 
1 1 1   13    9   22 o   1.6701   0.5558  -1.4890   4.0368  -2.7000   8.7086  -1.1576   4.5558   1.8573   0.8796   1.4830   0.6796 0.3743118 1.111566 
1 1 1   13   10    1 o   6.6183   0.2058   44.376   2.7218   41.701   3.8177   47.141   3.8816   6.4136   0.2976   6.8231   0.2844 -0.4095402 0.4116885 
1 1 1   13   10    2 o   4.2532   0.3017   17.727   2.3884   21.200   4.3969   16.273   2.8447   4.5149   0.4869   3.9915   0.3564 0.5234389 0.6033915 
1 1 1   13   10    3 o   7.0448   0.2037   50.385   2.8687   52.017   4.0899   48.805   4.0248   7.1579   0.2857   6.9317   0.2903 0.2262220 0.4073160 
1 1 1   13   10    4 o   6.3439   0.3148   41.843   3.9867   38.500   5.5155   45.500   5.7693   6.0740   0.4540   6.6138   0.4362 -0.5397916 0.6295753 
1 1 1   13   10    5 o   2.8005   0.4295   8.8210   2.2974   7.8000   3.8192   9.4000   2.8759   2.6082   0.7121   2.9928   0.4805 -0.3846192 0.8590496 
1 1 1   13   10    6 o   2.8263   0.2908   8.2249   1.6433   7.9817   2.3240   8.4680   2.3240   2.7833   0.4175   2.8693   0.4050 -0.8603239E-01 0.5816353 
1 1 1   13   10    7 o   1.4061   0.6062  -0.0728   3.0984  -0.0728   3.0984   0.0000   0.0000   1.4061   0.6062  ?   ?       ?      ? 
1 1 1   13   10    8 o   2.5763   0.5246   7.2989   2.8615   8.2558   3.6628   5.8000   4.5840   2.7617   0.6700   2.3908   0.8075 0.3709383 1.049220 
1 1 1   13   10    9 o   2.5367   0.6227   6.4020   3.7516   5.6000   6.5143   6.8000   4.5891   2.5311   0.9501   2.5424   0.8050 -0.1131845E-01 1.245330 
1 1 1   13   10   10 o   5.9435   0.3283   34.569   3.7490   31.188   4.6065   41.200   6.4516   5.5416   0.4156   6.3453   0.5084 -0.8036275 0.6566535 
1 1 1   13   10   11 o   1.9215   0.8659  -2.4000   7.0222  -2.4000   7.0222   0.0000   0.0000   1.9215   0.8659  ?   ?       ?      ? 
1 1 1   13   10   12 o   1.7648   0.5113   1.2707   2.9438  -0.4132   4.1979   2.9000   4.1293   1.5925   0.6958   1.9371   0.7493 -0.3446039 1.022549 
1 1 1   13   10   13 o   4.5346   0.4168   19.887   3.6121   16.323   4.3860   27.400   6.3678   3.9621   0.5535   5.1071   0.6234 -1.144978 0.8336696 
1 1 1   13   10   14 o   2.6509   0.6241   7.5625   3.7931   7.9646   4.6878   6.8000   6.4552   2.6883   0.8072   2.6134   0.9520 0.7484198E-01 1.248163 
1 1 1   13   10   15 o   1.9626   0.5853   0.6837   4.1020  -3.3000   6.3740   3.5000   5.3593   1.7625   0.8063   2.1626   0.8488 -0.4000845 1.170685 
1 1 1   13   10   16 f   1.9321   0.7300   3.0996   3.8596   0.0000   0.0000   3.0996   3.8596  ?   ?    1.9321   0.7300      ?      ? 
1 1 1   13   10   17 o   2.2468   0.5847   4.7536   3.5471   6.4642   4.7799   2.6570   5.2918   2.4517   0.8246   2.0419   0.8291 0.4097700 1.169341 
1 1 1   13   10   18 o   2.1463   0.4960   5.6811   2.4124  -4.8000   7.6348   6.8436   2.5427   1.7937   0.8415   2.4989   0.5254 -0.7051762 0.9920372 
1 1 1   13   10   19 o   2.3782   0.6435   7.0472   4.3022   1.7000   9.2411   8.5269   4.8611   2.1693   0.9840   2.5871   0.8296 -0.4177818 1.287004 
1 1 1   13   10   20 o   2.9623   0.6238   12.866   4.7536   1.4000   9.1994   17.043   5.5524   2.1747   0.9845   3.7500   0.7662 -1.575330 1.247529 
1 1 1   13   10   21 o   2.0139   0.6282   2.5986   4.5600  -2.0000   10.050   3.7908   5.1171   2.0339   0.9577   1.9939   0.8131 0.3997815E-01 1.256330 
1 1 1   13   11    0 o   2.8613   0.7895   6.4000   3.1308   6.4000   3.1308   0.0000   0.0000   2.8613   0.7895   2.8613   0.7895 -0.000000 0.000000 
1 1 1   13   11    1 o   6.0473   0.2152   37.319   2.6015   36.862   3.7359   37.749   3.6247   6.0088   0.3109   6.0857   0.2978 -0.7694912E-01 0.4304937 
1 1 1   13   11    2 o   1.9870   0.4128   3.4385   1.7076   1.9284   2.0294   7.1000   3.1601   1.4607   0.5335   2.5133   0.6299 -1.052543 0.8255160 
1 1 1   13   11    3 o   7.7769   0.1906   61.374   2.9641   60.848   4.2349   61.879   4.1501   7.7426   0.2735   7.8112   0.2656 -0.6858158E-01 0.3812624 
1 1 1   13   11    4 o   2.5498   0.3328   7.2666   1.6225   3.2069   2.2853   11.393   2.3039   1.7579   0.5693   3.3417   0.3447 -1.583733 0.6655540 
1 1 1   13   11    5 o   8.3030   0.1870   69.609   3.1039   67.723   4.4099   71.461   4.3694   8.1900   0.2692   8.4159   0.2596 -0.2258577 0.3739928 
1 1 1   13   11    6 o   1.3161   0.3734   0.8464   1.5479  -2.7000   3.1931   1.9359   1.7698   1.1898   0.5535   1.4423   0.5013 -0.2525207 0.7467738 
1 1 1   13   11    7 o   5.7682   0.2133   33.550   2.4599   32.768   3.4723   34.338   3.4854   5.7002   0.3046   5.8362   0.2986 -0.1359272 0.4265328 
1 1 1   13   11    8 o   2.1465   0.3191   4.6044   1.4192   1.7658   1.8870   8.3014   2.1535   1.4291   0.5156   2.8638   0.3760 -1.434716 0.6381564 
1 1 1   13   11    9 o   3.7132   0.3957   16.350   2.1436   17.674   2.4134   11.400   4.6658   4.1883   0.2881   3.2380   0.7370 0.9503520 0.7913401 
1 1 1   13   11   10 o   2.8680   0.6276   6.8105   3.7387   15.100   7.3340   3.9000   4.3457   3.6342   0.9846   2.1019   0.7786 1.532327 1.255225 
1 1 1   13   11   11 o   4.3850   0.4276   21.582   3.3699   25.095   4.3018   16.000   5.4218   4.9513   0.4344   3.8186   0.7366 1.132757 0.8551604 
1 1 1   13   11   12 o   2.9885   0.7880  10.0000   4.7771   0.0000   0.0000  10.0000   4.7771  ?   ?    2.9885   0.7880      ?      ? 
1 1 1   13   11   13 f   3.0468   0.7604   10.320   4.6189   10.320   4.6189   0.0000   0.0000   3.0468   0.7604  ?   ?       ?      ? 
1 1 1   13   11   14 o   1.8532   0.5270  -0.1697   3.5511   5.4000   4.7392  -7.3000   5.3622   2.3292   0.8196   1.3772   0.6625 0.9519466 1.053921 
1 1 1   13   11   16 f   2.3331   0.6059   5.1957   3.7229   4.4000   5.3422   5.9471   5.1911   2.2465   0.8565   2.4197   0.8572 -0.1732154 1.211709 
1 1 1   13   11   17 o   2.1877   0.8307   4.5130   5.0121   4.5130   5.0121   0.0000   0.0000   2.1877   0.8307  ?   ?       ?      ? 
1 1 1   13   11   18 o   2.4418   0.6113   6.3817   2.5868   5.9000   9.8901   6.4171   2.6801   2.5044   1.0813   2.3791   0.5706 0.1252227 1.222612 
1 1 1   13   11   19 o   2.4286   0.5472   7.5248   2.8170   5.1000   6.5004   8.0855   3.1258   2.2186   0.9120   2.6387   0.6052 -0.4201076 1.094492 
1 1 1   13   11   20 o   2.3768   0.7098   5.8088   5.7261   4.0000   9.7535   6.7601   7.0734   2.3431   1.0406   2.4105   0.9657 -0.6745744E-01 1.419664 
1 1 1   13   11   21 o   1.4196   0.4604  -0.6219   2.5470  -1.5554   5.3979  -0.3545   2.8888   1.5750   0.7282   1.2642   0.5636 0.3108898 0.9208431 
1 1 1   13   12    0 o   0.9731   0.5097  -2.3000   2.6495  -2.3000   2.6495   0.0000   0.0000   0.9731   0.5097   0.9731   0.5097 -0.000000 0.000000 
1 1 1   13   12    1 o   6.5642   0.2089   43.565   2.7419   45.048   3.9458   42.180   3.8129   6.6721   0.2957   6.4563   0.2953 0.2157550 0.4178871 
1 1 1   13   12    2 o   2.8828   0.3191   8.9121   1.7340   6.8219   2.5641   10.674   2.3539   2.5252   0.5248   3.2404   0.3632 -0.7151372 0.6382542 
1 1 1   13   12    3 o   4.5360   0.2400   20.834   2.1767   20.229   3.0391   21.472   3.1192   4.4682   0.3401   4.6037   0.3388 -0.1355147 0.4800210 
1 1 1   13   12    4 o   2.5725   0.5336   7.1008   2.8854   6.9000   3.7300   7.4000   4.5531   2.5254   0.7093   2.6195   0.7975 -0.9417748E-01 1.067290 
1 1 1   13   12    5 o   1.3817   0.4164   0.3406   1.8374  -0.4000   3.6075   0.6000   2.1352   1.4894   0.6480   1.2740   0.5231 0.2153964 0.8328032 
1 1 1   13   12    6 o   1.6844   0.3457   1.9685   1.4204   5.6688   2.3312  -0.2165   1.7913   2.3104   0.5174   1.0583   0.4586 1.252031 0.6913381 
1 1 1   13   12    7 o   1.9217   0.7422   2.7000   4.0466   2.7000   4.0466   0.0000   0.0000   1.9217   0.7422  ?   ?       ?      ? 
1 1 1   13   12    8 o   3.5302   0.3788   11.871   2.5501   9.9000   3.0878   16.100   4.5224   3.1097   0.4965   3.9506   0.5724 -0.8408923 0.7576905 
1 1 1   13   12    9 o   2.3536   0.8390   5.4000   4.9814   5.4000   4.9814   0.0000   0.0000   2.3536   0.8390  ?   ?       ?      ? 
1 1 1   13   12   10 o   6.8431   0.3255   47.984   4.2157   47.771   5.1849   48.400   7.2416   6.8497   0.3785   6.8365   0.5296 0.1318121E-01 0.6509554 
1 1 1   13   12   11 o   3.6737   0.4960   14.536   3.4640   13.481   4.4827   16.100   5.4577   3.5236   0.6604   3.8239   0.7404 -0.3003151 0.9920940 
1 1 1   13   12   12 o   6.2931   0.3702   41.235   4.2345   41.631   5.0542   40.300   7.7561   6.3894   0.3955   6.1969   0.6258 0.1925864 0.7403173 
1 1 1   13   12   13 o   3.8390   0.5433   14.158   3.9864   8.9320   4.8603   24.900   6.9682   2.8364   0.8141   4.8416   0.7196 -2.005206 1.086579 
1 1 1   13   12   14 f   3.6715   0.6305   15.288   4.4638   15.562   5.5778   14.800   7.4444   3.7604   0.7676   3.5825   1.0006 0.1778767 1.261094 
1 1 1   13   12   15 o   2.0905   0.6086   0.9161   3.7835  -1.0900   4.4440   6.2000   7.2125   1.5800   0.7021   2.6009   0.9943 -1.020899 1.217190 
1 1 1   13   12   16 o   3.5884   0.6488   14.912   4.6589   18.000   7.1286   12.609   6.1554   3.9049   0.9267   3.2720   0.9084 0.6328645 1.297674 
1 1 1   13   12   17 o   3.4002   0.4930   14.322   2.4775   11.251   6.0306   14.945   2.7174   2.9952   0.9190   3.8053   0.3571 -0.8100710 0.9859059 
1 1 1   13   12   18 o   2.8502   0.6446   7.0995   5.1304  -2.8000   6.5592   22.700   8.2340   1.6813   0.7859   4.0190   1.0221 -2.337669 1.289292 
1 1 1   13   12   19 o   1.8706   0.5110   1.1629   2.4567  -0.7618   2.7821   7.9754   5.2342   1.2196   0.5477   2.5216   0.8628 -1.302063 1.021945 
1 1 1   13   12   20 f   1.8962   0.5071   3.9155   2.5192   1.3865   5.4705   4.5961   2.8380   1.8074   0.7919   1.9850   0.6336 -0.1775753 1.014172 
1 1 1   13   13    0 o   14.443   0.1957  209.122   5.6412  200.700   7.7522  218.600   8.2244   14.134   0.2745   14.751   0.2790 -0.000000 0.000000 
1 1 1   13   13    1 o   6.5275   0.2683   44.789   3.1966   39.000   5.6465   47.519   3.8778   6.1865   0.4564   6.8685   0.2823 -0.6820421 0.5366093 
1 1 1   13   13    2 o   10.381   0.1836  108.694   3.8021  102.661   5.4733  114.320   5.2856   10.099   0.2710   10.663   0.2479 -0.5637255 0.3672344 
1 1 1   13   13    3 o   4.0737   0.3150   17.070   2.4987   17.786   3.2287   16.000   3.9457   4.1902   0.3853   3.9571   0.4986 0.2330430 0.6300692 
1 1 1   13   13    4 f   4.4503   0.2524   19.901   2.2392   21.750   3.3251   18.366   3.0291   4.6381   0.3585   4.2625   0.3553 0.3755951 0.5047218 
1 1 1   13   13    5 o   7.9122   0.2004   63.034   3.1714   64.580   4.5101   61.521   4.4604   8.0085   0.2816   7.8159   0.2853 0.1926661 0.4008831 
1 1 1   13   13    6 o   4.3733   0.2519   19.355   2.2033   19.166   3.1331   19.540   3.0992   4.3516   0.3600   4.3949   0.3526 -0.4327059E-01 0.5038948 
1 1 1   13   13    7 o   4.4256   0.3557   18.985   2.7147   22.400   5.6547   17.962   3.0946   4.6429   0.6090   4.2082   0.3677 0.4346547 0.7113559 
1 1 1   13   13    8 o   9.9048   0.1789   98.845   3.5442  100.103   5.0380   97.612   4.9868   9.9673   0.2527   9.8423   0.2533 0.1249857 0.3578400 
1 1 1   13   13    9 o   2.7006   0.4270   9.7525   2.1139   3.2000   4.4350   11.679   2.4046   2.0112   0.7769   3.3900   0.3547 -1.378757 0.8540383 
1 1 1   13   13   10 o   4.5378   0.5167   18.375   2.8707   28.100   9.2203   17.331   3.0209   4.9483   0.9663   4.1272   0.3660 0.8210840 1.033313 
1 1 1   13   13   11 o   5.1877   0.3915   28.671   3.9332   32.031   5.1806   24.100   6.0432   5.5845   0.4638   4.7908   0.6307 0.7937441 0.7829037 
1 1 1   13   13   12 o   2.7168   0.9912   7.4000   7.0006   7.4000   7.0006   0.0000   0.0000   2.7168   0.9912  ?   ?       ?      ? 
1 1 1   13   13   13 o   3.7278   0.6420   15.772   4.7308   16.000   6.4142   15.500   7.0055   3.7729   0.8681   3.6827   0.9461 0.9012580E-01 1.284004 
1 1 1   13   13   14 o   2.2453   0.9079   3.3000   6.3161   0.0000   0.0000   3.3000   6.3161  ?   ?    2.2453   0.9079      ?      ? 
1 1 1   13   13   15 o   2.0996   0.8712   2.4000   6.0086   0.0000   0.0000   2.4000   6.0086  ?   ?    2.0996   0.8712      ?      ? 
1 1 1   13   13   16 o   2.0247   0.6184   1.0221   4.6631  -1.7000   6.5049   3.9000   6.6883   1.8102   0.8228   2.2392   0.9233 -0.4290223 1.236716 
1 1 1   13   13   17 o   2.3154   0.6951   4.9825   5.6562   2.5000   7.8241   7.7000   8.1861   2.1213   0.9376   2.5095   1.0265 -0.3881462 1.390248 
1 1 1   13   13   18 o   2.5699   0.6248   8.4689   4.3317   2.7000   6.9475   12.138   5.5404   2.0750   0.9011   3.0647   0.8657 -0.9897249 1.249565 
1 1 1   13   13   19 o   2.2042   0.9202   4.7023   6.7626   0.0000   0.0000   4.7023   6.7626  ?   ?    2.2042   0.9202      ?      ? 
1 1 1   13   13   20 o   2.1611   0.6413   4.1321   4.4727   1.4955   5.4788   9.4000   7.7443   1.7884   0.7878   2.5338   1.0121 -0.7453879 1.282534 
1 1 1   13   14    0 o   11.033   0.2566  122.323   5.5921  119.400   7.3658  126.300   8.5916   10.884   0.3391   11.182   0.3852 -0.000000 0.000000 
1 1 1   13   14    1 o   8.5905   0.2412   74.595   4.0178   74.400   6.5329   74.713   5.0954   8.5706   0.3811   8.6104   0.2959 -0.3976059E-01 0.4824967 
1 1 1   13   14    2 o   9.7314   0.2254   95.403   4.2362   94.936   5.3339   96.200   6.9715   9.7106   0.2746   9.7523   0.3574 -0.4163551E-01 0.4507589 
1 1 1   13   14    3 o   7.9127   0.2016   63.077   3.1894   64.234   4.5383   61.948   4.4832   7.9845   0.2842   7.8408   0.2859 0.1437378 0.4031101 
1 1 1   13   14    4 o   3.5134   0.3340   12.440   2.3249   10.360   3.1033   15.100   3.5102   3.1809   0.4878   3.8458   0.4564 -0.6649292 0.6679873 
1 1 1   13   14    5 o   9.9301   0.1840   99.382   3.6516   97.957   5.2515  100.715   5.0811   9.8595   0.2663   10.001   0.2540 -0.1412992 0.3680472 
1 1 1   13   14    6 o   7.3598   0.2801   55.547   3.7029   54.300   6.9363   56.044   4.3790   7.2715   0.4770   7.4482   0.2940 -0.1766911 0.5602682 
1 1 1   13   14    7 f   9.6862   0.1829   94.637   3.5399  100.145   5.0343   89.250   4.9785   9.9669   0.2525   9.4054   0.2647 0.5614634 0.3658234 
1 1 1   13   14    8 o   5.2119   0.2711   28.270   2.7595   31.506   3.6775   24.100   4.1747   5.5733   0.3299   4.8506   0.4303 0.7227864 0.5422490 
1 1 1   13   14    9 o   4.3375   0.4212   21.705   2.7899   16.800   5.8176   23.170   3.1793   3.8954   0.7740   4.7796   0.3326 -0.8842797 0.8424427 
1 1 1   13   14   10 o   3.7648   0.3712   13.595   2.4973   17.117   4.9845   12.415   2.8855   4.0430   0.6164   3.4866   0.4138 0.5563750 0.7424490 
1 1 1   13   14   11 o   7.9457   0.3354   63.803   4.0124   66.400   9.7358   63.272   4.4038   7.9734   0.6105   7.9180   0.2781 0.5542040E-01 0.6708713 
1 1 1   13   14   12 o   2.7082   0.6590   7.7164   4.2708   8.0413   5.4511   7.2000   6.8726   2.7232   0.8790   2.6931   0.9821 0.3001881E-01 1.318050 
1 1 1   13   14   13 o   4.4160   0.6000   20.293   5.1224   11.700   6.5524   33.800   8.2146   3.2016   0.9527   5.6303   0.7295 -2.428748 1.199934 
1 1 1   13   14   14 o   2.4303   0.8894   5.9444   5.6423   5.9444   5.6423   0.0000   0.0000   2.4303   0.8894  ?   ?       ?      ? 
1 1 1   13   14   15 o   2.3789   0.6299   5.9339   3.9843   6.3539   4.9959   5.2000   6.6043   2.3956   0.8417   2.3621   0.9374 0.3351212E-01 1.259808 
1 1 1   13   14   16 o   3.0032   0.7583   12.827   5.7201   12.000   7.6130   13.900   8.6683   2.9290   1.0380   3.0774   1.1058 -0.1483393 1.516612 
1 1 1   13   14   18 o   3.0106   0.6371   12.313   4.7741   18.113   6.3018   4.5000   7.3139   3.7848   0.8529   2.2365   0.9467 1.548296 1.274262 
1 1 1   13   14   19 o   2.8045   0.6330   10.964   4.5701   16.583   6.2141   4.3427   6.7448   3.4936   0.8876   2.1153   0.9027 1.378248 1.265986 
1 1 1   13   15    0 f   2.9953   0.3744   34.691   4.0892   36.900   5.3543   31.600   6.3343   5.9907   0.4528   0.0000   0.5963 -0.000000 0.000000 
1 1 1   13   15    1 f   6.5407   0.2790   43.540   3.4486   43.560   4.2378   43.500   5.9337   6.5616   0.3229   6.5199   0.4550 0.4169321E-01 0.5579870 
1 1 1   13   15    2 o   2.2127   0.7625   4.9000   4.0907   4.9000   4.0907   0.0000   0.0000   2.2127   0.7625  ?   ?       ?      ? 
1 1 1   13   15    3 o   3.3134   0.4252   11.152   2.6117   13.200   4.5984   10.176   3.1732   3.4844   0.6843   3.1423   0.5049 0.3420448 0.8503958 
1 1 1   13   15    4 o   7.8666   0.2133   62.547   3.3543   64.801   4.8079   60.411   4.6821   8.0049   0.3003   7.7283   0.3029 0.2766490 0.4265516 
1 1 1   13   15    5 o   5.3633   0.3417   29.460   3.6370   31.000   5.5486   28.300   4.8159   5.4777   0.5065   5.2489   0.4588 0.2288423 0.6833466 
1 1 1   13   15    6 o   6.4555   0.2684   42.816   3.3506   43.940   4.2632   41.000   5.4190   6.5836   0.3238   6.3274   0.4282 0.2561512 0.5368434 
1 1 1   13   15    7 o   3.9819   0.4658   16.300   3.7095   0.0000   0.0000   16.300   3.7095  ?   ?    3.9819   0.4658      ?      ? 
1 1 1   13   15    8 o   6.2146   0.2983   39.553   3.4464   39.300   6.1071   39.671   4.1746   6.1745   0.4945   6.2548   0.3337 -0.8023834E-01 0.5966061 
1 1 1   13   15    9 o   8.6864   0.2596   72.454   4.0504   86.500   7.9463   67.524   4.7078   9.1966   0.4320   8.1762   0.2879 1.020480 0.5191635 
1 1 1   13   15   10 o   3.2896   0.5094   11.535   2.5975   11.800   6.2846   11.481   2.8525   3.2263   0.9257   3.3529   0.4254 -0.1265619 1.018745 
1 1 1   13   15   11 o   2.4942   0.6153   5.3828   3.6229   3.4182   4.3864   9.6000   6.4266   2.0400   0.7765   2.9484   0.9547 -0.9084673 1.230597 
1 1 1   13   15   12 o   2.3509   0.4194   7.1926   1.9162   1.3129   4.5230   8.4788   2.1155   1.8144   0.7546   2.8873   0.3663 -1.072952 0.8388349 
1 1 1   13   15   13 o   5.0496   0.3477   27.004   3.0058   25.370   5.9714   27.558   3.4786   4.8953   0.6099   5.2039   0.3342 -0.3086023 0.6954847 
1 1 1   13   15   14 o   2.5177   0.6417   5.3731   4.6173  -0.6000   6.2402   12.600   6.8640   1.8539   0.8273   3.1815   0.9811 -1.327560 1.283376 
1 1 1   13   15   15 o   1.9113   0.8072   2.4005   5.2988   2.4005   5.2988   0.0000   0.0000   1.9113   0.8072  ?   ?       ?      ? 
1 1 1   13   15   16 o   2.6879   0.9386   9.7273   6.2079   9.7273   6.2079   0.0000   0.0000   2.6879   0.9386  ?   ?       ?      ? 
1 1 1   13   15   17 o   2.4471   0.6344   6.8163   5.1177  -8.8000   10.015   12.335   5.9537   1.8310   0.8868   3.0633   0.9074 -1.232232 1.268781 
1 1 1   13   16    0 o   2.9310   0.4049   33.358   4.2929   35.600   5.6513   30.300   6.6009   5.8619   0.4899   0.0000   0.6449 -0.000000 0.000000 
1 1 1   13   16    1 o   2.4653   0.8087   6.5000   4.6045   6.5000   4.6045   0.0000   0.0000   2.4653   0.8087  ?   ?       ?      ? 
1 1 1   13   16    2 f   5.7079   0.3670   37.883   3.4967   43.007   4.1528   25.400   6.4817   6.5147   0.3187   4.9011   0.6613 1.613561 0.7340589 
1 1 1   13   16    3 o   7.8235   0.2200   61.970   3.4333   68.100   4.9199   56.150   4.7933   8.2041   0.2998   7.4429   0.3220 0.7611318 0.4399935 
1 1 1   13   16    4 o   5.3426   0.3113   28.421   3.2211   32.600   5.3999   26.113   4.0132   5.6264   0.4799   5.0588   0.3967 0.5675569 0.6225843 
1 1 1   13   16    5 o   4.3274   0.4001   19.110   3.4631   19.110   3.4631   0.0000   0.0000   4.3274   0.4001  ?   ?       ?      ? 
1 1 1   13   16    6 o   8.0220   0.3126   64.432   4.1832   63.233   4.7345   68.700   8.9320   7.9076   0.2994   8.1364   0.5489 -0.2287507 0.6252257 
1 1 1   13   16    7 f   1.9334   0.6780   3.6000   3.2415   0.0000   0.0000   3.6000   3.2415  ?   ?    1.9334   0.6780      ?      ? 
1 1 1   13   16    8 o   2.5880   0.6382   6.6288   3.7008   6.4000   4.2856   7.3000   7.3392   2.4465   0.7783   2.7295   1.0117 -0.2830410 1.276412 
1 1 1   13   16    9 o   8.2232   0.3020   66.673   4.7975   78.200   8.1239   60.500   5.9448   8.7343   0.4651   7.7121   0.3854 1.022232 0.6040102 
1 1 1   13   16   10 o   10.030   0.3251  102.949   6.5152   98.900   8.9557  107.500   9.4957   9.8236   0.4558   10.237   0.4638 -0.4138451 0.6502822 
1 1 1   13   16   11 f   4.2959   0.4252   18.904   3.6532   0.0000   0.0000   18.904   3.6532  ?   ?    4.2959   0.4252      ?      ? 
1 1 1   13   16   12 f   7.4630   0.2646   55.583   3.7861   61.984   6.4731   52.255   4.6679   7.7607   0.4170   7.1654   0.3257 0.5953336 0.5291693 
1 1 1   13   16   13 o   2.1401   0.7987   4.6082   4.5905   4.6082   4.5905   0.0000   0.0000   2.1401   0.7987  ?   ?       ?      ? 
1 1 1   13   16   14 o   3.1747   1.2336   16.200   11.233   16.200   11.233   0.0000   0.0000   3.1747   1.2336  ?   ?       ?      ? 
1 1 1   13   16   15 o   2.2420   0.6325   5.5674   4.3130   6.7907   5.9365   4.2000   6.2766   2.3587   0.9020   2.1254   0.8869 0.2333307 1.264959 
1 1 1   13   16   16 o   2.1124   0.9678   0.1000   9.2347   0.1000   9.2347   0.0000   0.0000   2.1124   0.9678  ?   ?       ?      ? 
1 1 1   13   16   17 o   1.6276   0.7461  -1.1922   5.4974  -1.1922   5.4974   0.0000   0.0000   1.6276   0.7461  ?   ?       ?      ? 
1 1 1   13   16   18 o   2.6865   0.7573   11.427   6.0063   11.000   7.4859   12.200   10.063   2.6758   1.0154   2.6971   1.1240 -0.2129388E-01 1.514693 
1 1 1   13   17    0 o   2.3303   0.6302   3.5556   3.2903   5.9000   4.2383   0.0000   5.2197   2.8140   0.9388   1.8466   0.8411 -0.000000 0.000000 
1 1 1   13   17    1 o   11.426   0.1870  131.576   4.2716  137.930   6.1376  125.607   5.9487   11.694   0.2624   11.158   0.2666 0.5361509 0.3740729 
1 1 1   13   17    2 o   3.6859   0.3433   13.983   2.5302   13.814   3.5416   14.160   3.6162   3.6636   0.4834   3.7082   0.4876 -0.4467988E-01 0.6865655 
1 1 1   13   17    3 o   5.5327   0.3802   31.159   4.2066   0.0000   0.0000   31.159   4.2066  ?   ?    5.5327   0.3802      ?      ? 
1 1 1   13   17    4 o   4.9918   0.2809   25.430   2.8008   24.351   4.0033   26.466   3.9199   4.8848   0.4098   5.0987   0.3844 -0.2138586 0.5618505 
1 1 1   13   17    5 o   3.2640   0.5523   10.255   4.1916   2.1000   5.5159   21.400   6.4484   2.0389   0.8393   4.4891   0.7182 -2.450161 1.104678 
1 1 1   13   17    6 o   2.9504   0.5315   11.090   2.9946   12.743   3.3254   4.0000   6.8870   3.5239   0.4718   2.3769   0.9526 1.146988 1.063071 
1 1 1   13   17    7 o   3.9111   0.5049   18.823   3.2749   11.800   6.2138   21.524   3.8535   3.2294   0.9184   4.5928   0.4195 -1.363413 1.009710 
1 1 1   13   17    8 o   7.3078   0.4334   60.414   5.7653   77.700   7.6081   37.100   8.8355   8.7171   0.4364   5.8984   0.7490 2.818707 0.8668292 
1 1 1   13   17    9 f   2.1422   0.7207   4.6974   3.6516   0.0000   0.0000   4.6974   3.6516  ?   ?    2.1422   0.7207      ?      ? 
1 1 1   13   17   10 o   1.5967   0.7599  -7.0000   6.6557  -7.0000   6.6557   0.0000   0.0000   1.5967   0.7599  ?   ?       ?      ? 
1 1 1   13   17   11 o   2.2506   0.6711   2.4113   4.8080   1.0000   5.7748   5.6000   8.6804   1.9287   0.8295   2.5726   1.0552 -0.6439353 1.342231 
1 1 1   13   17   12 o   3.1598   0.5436   11.285   3.1822   13.400   5.8575   10.400   3.7903   3.2954   0.8743   3.0241   0.6463 0.2713311 1.087257 
1 1 1   13   17   13 o   3.4255   0.7656   14.390   5.1136   14.390   5.1136   0.0000   0.0000   3.4255   0.7656  ?   ?       ?      ? 
1 1 1   13   17   15 f   2.9117   0.7673   12.172   6.1119   9.5000   9.4408   14.100   8.0193   2.6933   1.1021   3.1301   1.0679 -0.4367874 1.534656 
1 1 1   13   17   17 f   1.8329   0.6001  -0.5442   5.2101  -2.9000   8.2799   1.0000   6.7036   1.8035   0.8552   1.8623   0.8420 -0.5880678E-01 1.200134 
1 1 1   13   18    0 f   14.164   0.2301  202.732   6.4871  210.300   8.9110  194.200   9.4621   14.451   0.3086   13.876   0.3414 -0.000000 0.000000 
1 1 1   13   18    1 o   6.2328   0.2725   40.086   3.3403   47.189   4.6506   32.518   4.8009   6.8230   0.3408   5.6427   0.4254 1.180272 0.5450892 
1 1 1   13   18    2 o   8.4556   0.2759   71.219   4.4744   78.200   7.6264   67.554   5.5253   8.7465   0.4360   8.1647   0.3384 0.5817852 0.5518702 
1 1 1   13   18    3 o   11.304   0.1887  128.775   4.2642  133.966   6.0980  123.808   5.9651   11.528   0.2645   11.080   0.2692 0.4472322 0.3773750 
1 1 1   13   18    4 o   3.4175   0.3726   12.057   2.5442   12.085   3.5286   12.025   3.6719   3.4241   0.5153   3.4110   0.5382 0.1313996E-01 0.7451184 
1 1 1   13   18    5 o   5.2495   0.3184   27.932   3.2647   29.500   5.2696   26.956   4.1590   5.3560   0.4919   5.1429   0.4043 0.2131071 0.6367791 
1 1 1   13   18    6 o   3.7981   0.4656   13.569   3.2764   22.700   5.8930   9.4840   3.9418   4.6528   0.6333   2.9434   0.6828 1.709408 0.9312739 
1 1 1   13   18    7 o   1.7408   0.5348  -0.6086   3.4298   1.8000   5.4376  -2.2000   4.4200   1.9933   0.8281   1.4882   0.6771 0.5050923 1.069686 
1 1 1   13   18    8 o   4.7686   0.4133   21.203   3.6876   32.600   6.8655   16.581   4.3718   5.5536   0.6181   3.9835   0.5487 1.570036 0.8265395 
1 1 1   13   18    9 f   4.8807   0.4235   22.729   3.8020   32.500   7.3357   19.140   4.4457   5.4877   0.6684   4.2737   0.5201 1.214042 0.8469148 
1 1 1   13   18   10 o   2.7996   0.6399   9.6028   3.9996   7.6000   7.4955   10.400   4.7291   2.6268   1.0113   2.9724   0.7842 -0.3456056 1.279723 
1 1 1   13   18   11 o   3.4507   0.5450   14.705   3.4149   12.900   6.4766   15.400   4.0190   3.1306   0.9507   3.7708   0.5329 -0.6401949 1.089916 
1 1 1   13   18   12 o   2.2087   0.9054   5.1000   6.3845   5.1000   6.3845   0.0000   0.0000   2.2087   0.9054  ?   ?       ?      ? 
1 1 1   13   18   13 o   2.3927   0.9333   6.8000   6.4473   6.8000   6.4473   0.0000   0.0000   2.3927   0.9333  ?   ?       ?      ? 
1 1 1   13   18   14 o   2.9388   0.7780   11.922   6.8443   3.6000   10.058   19.100   9.3407   2.3397   1.0468   3.5379   1.1514 -1.198196 1.556061 
1 1 1   13   18   15 o   2.2316   0.8989   5.8261   6.1651   5.8261   6.1651   0.0000   0.0000   2.2316   0.8989  ?   ?       ?      ? 
1 1 1   13   19    0 o   0.0000   0.4474   28.648   4.4456   26.400   5.8191   31.800   6.8895   0.0000   0.6086   0.0000   0.6560 -0.000000 0.000000 
1 1 1   13   19    1 o   6.8755   0.3021   46.913   3.9303   52.700   6.9273   44.166   4.7728   7.1578   0.4839   6.5932   0.3619 0.5646219 0.6042896 
1 1 1   13   19    2 f   4.2952   0.4551   19.383   3.9073   19.800   5.6463   19.000   5.4128   4.3371   0.6509   4.2533   0.6363 0.8379412E-01 0.9102719 
1 1 1   13   19    3 o   7.1002   0.2485   51.149   3.5158   45.367   4.8793   57.391   5.0703   6.6790   0.3653   7.5214   0.3371 -0.8424864 0.4970210 
1 1 1   13   19    4 o   1.8196   0.5468   0.9062   3.3866   1.6000   4.1905  -0.4000   5.7501   1.7891   0.7334   1.8501   0.8112 -0.6099081E-01 1.093638 
1 1 1   13   19    5 o   1.9521   0.5382   3.1784   2.8811   4.5713   3.1315  -4.5000   7.3523   2.0799   0.6657   1.8244   0.8457 0.2554965 1.076310 
1 1 1   13   19    6 o   2.7919   0.5812   9.2847   3.5566   5.7000   6.1485   11.087   4.3601   2.4333   0.9210   3.1504   0.7091 -0.7170563 1.162312 
1 1 1   13   19    7 o   2.7725   0.6044   8.1058   3.8675   13.600   5.9998   4.2000   5.0587   3.3886   0.8781   2.1564   0.8307 1.232180 1.208758 
1 1 1   13   19    8 o   3.0655   0.9943   11.800   6.9684   11.800   6.9684   0.0000   0.0000   3.0655   0.9943  ?   ?       ?      ? 
1 1 1   13   19    9 o   2.9936   0.9824   11.800   6.7950   11.800   6.7950   0.0000   0.0000   2.9936   0.9824  ?   ?       ?      ? 
1 1 1   13   19   10 o   2.0895   0.9406   1.5000   8.2620   0.0000   0.0000   1.5000   8.2620  ?   ?    2.0895   0.9406      ?      ? 
1 1 1   13   19   11 o   3.0342   0.6011   12.976   3.8441   8.4000   7.6173   14.540   4.4527   2.5436   1.0076   3.5247   0.6558 -0.9810970 1.202197 
1 1 1   13   19   12 o   3.6172   0.5766   14.468   4.1717   0.0000   0.0000   14.468   4.1717  ?   ?    3.6172   0.5766      ?      ? 
1 1 1   13   19   13 o   3.5862   0.7457   17.421   5.1814   16.100   5.9445   21.600   10.571   3.5492   0.8489   3.6231   1.2262 -0.7387424E-01 1.491323 
1 1 1   13   19   14 f   2.3468   0.6738   6.5451   5.5992   11.100   6.7939  -3.1000   9.8862   2.7508   0.9799   1.9428   0.9250 0.8080609 1.347580 
1 1 1   13   20    0 o   0.0000   0.6118   25.500   5.7040   25.500   5.7040   0.0000   0.0000   0.0000   0.6118   0.0000   0.6118 -0.000000 0.000000 
1 1 1   13   20    1 o   6.3931   0.3061   41.550   3.7016   44.100   6.4411   40.292   4.5230   6.5072   0.4949   6.2790   0.3602 0.2281775 0.6121026 
1 1 1   13   20    2 o   3.4771   0.5620   13.136   3.4381   12.372   3.9756   15.400   6.8468   3.3653   0.6133   3.5890   0.9420 -0.2237082 1.124014 
1 1 1   13   20    3 o   4.2337   0.4419   19.092   3.6038   24.100   5.4451   15.188   4.8074   4.7675   0.5711   3.6999   0.6745 1.067627 0.8837919 
1 1 1   13   20    4 o   2.6746   0.9017   8.3000   5.7165   8.3000   5.7165   0.0000   0.0000   2.6746   0.9017  ?   ?       ?      ? 
1 1 1   13   20    5 o   2.2755   0.6211   1.7155   3.7887  -1.6000   4.3620   11.900   7.6450   1.4878   0.6753   3.0633   1.0427 -1.575508 1.242297 
1 1 1   13   20    6 o   2.2839   0.6081   5.6058   3.7648   6.1000   5.6068   5.2000   5.0804   2.3495   0.8816   2.2184   0.8377 0.1310658 1.216128 
1 1 1   13   20    7 o   3.4260   0.7667   14.224   5.1220   0.0000   0.0000   14.224   5.1220  ?   ?    3.4260   0.7667      ?      ? 
1 1 1   13   20    8 o   3.9619   1.0346   22.200   8.2868   0.0000   0.0000   22.200   8.2868  ?   ?    3.9619   1.0346      ?      ? 
1 1 1   13   20    9 o   2.1325   0.6671   2.3627   5.3677   0.6000   6.6709   5.6000   9.0404   1.8909   0.8487   2.3741   1.0294 -0.4832509 1.334191 
1 1 1   13   20   10 o   2.0828   0.5861   4.3809   3.5657   1.7000   6.9688   5.3316   4.1501   2.0125   0.8874   2.1530   0.7660 -0.1405296 1.172288 
1 1 1   13   20   11 o   3.0922   0.4900   13.084   3.5466   2.0000   5.7559   19.868   4.5030   1.9156   0.8260   4.2688   0.5274 -2.353205 0.9800326 
1 1 1   13   20   12 o   3.5696   0.9993   18.200   7.4171   18.200   7.4171   0.0000   0.0000   3.5696   0.9993  ?   ?       ?      ? 
1 1 1   13   20   13 o   2.5202   0.6489   7.1217   3.5066   13.600   8.0706   5.6141   3.8933   2.9093   1.0638   2.1312   0.7433 0.7781050 1.297771 
1 1 1   13   21    0 f   8.8158   0.4907   81.000   8.5909   0.0000   0.0000   81.000   8.5909   8.8158   0.4907   8.8158   0.4907 -0.000000 0.000000 
1 1 1   13   21    1 o   8.6401   0.2756   79.627   4.4256   83.232   5.4306   72.500   7.6362   9.0091   0.3014   8.2711   0.4616 0.7379942 0.5512976 
1 1 1   13   21    2 o   5.0229   0.4523   29.102   4.2644   24.800   6.9766   31.668   5.3881   4.6097   0.7567   5.4360   0.4956 -0.8262739 0.9045662 
1 1 1   13   21    3 o   7.7924   0.2486   63.189   3.8579   64.754   5.2618   61.369   5.6731   7.9122   0.3325   7.6726   0.3697 0.2395792 0.4972324 
1 1 1   13   21    4 o   2.8212   0.6743   9.4510   3.7527   9.4510   3.7527   0.0000   0.0000   2.8212   0.6743  ?   ?       ?      ? 
1 1 1   13   21    5 o   3.5823   0.9557   17.500   6.9735   0.0000   0.0000   17.500   6.9735  ?   ?    3.5823   0.9557      ?      ? 
1 1 1   13   21    6 o   2.4095   0.6409   6.9496   4.4049   10.400   6.1859   3.4000   6.2741   2.7641   0.9380   2.0548   0.8736 0.7093177 1.281800 
1 1 1   13   21    7 o   3.9799   0.5419   17.750   4.1609   29.900   6.8103   10.514   5.2559   5.1048   0.6671   2.8550   0.8541 2.249756 1.083727 
1 1 1   13   21    8 o   2.0393   0.9373  -0.6000   8.7531   0.0000   0.0000  -0.6000   8.7531  ?   ?    2.0393   0.9373      ?      ? 
1 1 1   13   21    9 o   2.2589   0.9289   5.2000   6.7464   5.2000   6.7464   0.0000   0.0000   2.2589   0.9289  ?   ?       ?      ? 
1 1 1   13   21   10 o   2.2515   0.6224   5.9615   4.0583   5.8000   5.9724   6.1000   5.5316   2.2434   0.8911   2.2597   0.8691 -0.1626372E-01 1.244733 
1 1 1   13   21   11 o   2.0810   0.6207   4.0881   4.0216   5.7000   7.8037   3.5052   4.6927   2.2571   0.9673   1.9050   0.7780 0.3520609 1.241355 
1 1 1   13   22    0 o   5.9768   0.5766   36.691   5.2758   30.400   8.8162   40.200   6.5849   5.8337   1.0146   6.1199   0.5481 -0.000000 0.000000 
1 1 1   13   22    1 o   2.6230   1.0068   9.2000   7.4131   0.0000   0.0000   9.2000   7.4131  ?   ?    2.6230   1.0068      ?      ? 
1 1 1   13   22    2 o   4.4095   0.4653   23.014   3.8183   18.800   5.8732   26.100   5.0252   3.9211   0.7764   4.8980   0.5130 -0.9768755 0.9305639 
1 1 1   13   22    3 o   4.0842   0.4069   18.095   3.2795   16.139   4.2382   21.013   5.1773   3.8301   0.5533   4.3382   0.5967 -0.5081217 0.8137494 
1 1 1   13   22    4 f   7.0004   0.3604   51.295   4.8534   59.800   8.2771   46.839   5.9916   7.3701   0.5615   6.6308   0.4518 0.7393665 0.7207225 
1 1 1   13   22    5 f   4.2261   0.6653   24.502   5.9802   35.800   8.3324   12.500   8.5878   5.5028   0.7571   2.9494   1.0941 2.553407 1.330514 
1 1 1   13   22    6 o   3.7737   0.6167   17.145   4.3099   21.600   7.7344   15.139   5.1905   4.0146   0.9734   3.5327   0.7574 0.4818866 1.233305 
1 1 1   13   22    7 o   3.2266   0.6016   11.841   5.1244   26.900   7.6187  -0.6000   6.9249   4.6068   0.8585   1.8464   0.8430 2.760405 1.203176 
1 1 1   13   22    8 o   2.8555   0.6860   11.872   4.7494  10.0000   7.7465   13.000   6.0120   2.6391   1.0247   3.0719   0.9122 -0.4328673 1.371951 
1 1 1   13   22    9 o   3.2274   0.8921   14.400   5.9503   0.0000   0.0000   14.400   5.9503  ?   ?    3.2274   0.8921      ?      ? 
1 1 1   13   23    0 o   7.0616   0.4791   53.953   6.5438   61.200   10.270   49.000   8.4907   7.4359   0.7051   6.6874   0.6489 -0.000000 0.000000 
1 1 1   13   23    1 o   2.4190   0.6539   7.0392   4.7961   1.4000   7.8485   10.400   6.0590   2.0530   0.9211   2.7850   0.9283 -0.7319942 1.307775 
1 1 1   13   23    2 o   4.2382   0.4189   20.032   3.5369   17.812   4.8437   22.568   5.1766   3.9746   0.6093   4.5018   0.5749 -0.5272589 0.8377693 
1 1 1   13   23    3 o   1.8644   0.5506   1.5962   3.7397  -3.1000   5.4783   5.6942   5.1175   1.5209   0.7133   2.2078   0.8391 -0.6869075 1.101284 
1 1 1   13   23    4 o   2.8861   0.6181   11.083   4.3283   16.900   6.0787   5.1000   6.1644   3.5959   0.8573   2.1763   0.8906 1.419568 1.236173 
1 1 1   13   23    5 o   1.7444   0.8241  -3.2000   7.5551   0.0000   0.0000  -3.2000   7.5551  ?   ?    1.7444   0.8241      ?      ? 
1 1 1   13   23    6 f   2.0654   0.9264   2.7000   7.9322   0.0000   0.0000   2.7000   7.9322  ?   ?    2.0654   0.9264      ?      ? 
1 1 1   13   23    7 o   3.4252   1.2064   21.500   10.269   0.0000   0.0000   21.500   10.269  ?   ?    3.4252   1.2064      ?      ? 
1 1 1   13   24    0 o   0.0000   0.4830   41.747   5.6703   46.700   8.7781   38.200   7.4281   0.0000   0.7064   0.0000   0.6589 -0.000000 0.000000 
1 1 1   13   24    1 o   5.5718   0.3770   34.719   4.1576   28.871   5.7331   41.205   6.0383   5.0356   0.5693   6.1080   0.4943 -1.072375 0.7539124 
1 1 1   13   24    2 o   8.5776   0.2570   77.653   4.4053   79.903   6.3924   75.618   6.0794   8.6903   0.3678   8.4649   0.3591 0.2253790 0.5140170 
1 1 1   14    0    0 o   0.0000   0.5310   18.700   4.2896   0.0000   0.0000   18.700   4.2896   0.0000   0.5310   0.0000   0.5310 -0.000000 0.000000 
1 1 1   14    0    1 o   2.6356   0.8833   5.0000   3.7580   0.0000   0.0000   5.0000   3.7580   2.6356   0.8833   2.6356   0.8833 -0.000000 0.000000 
1 1 1   14    0    2 o   4.5083   0.4075   20.521   2.7049   12.900   4.3299   25.398   3.4639   4.0205   0.7358   4.9960   0.3506 -0.000000 0.000000 
1 1 1   14    0    3 o   1.1429   0.5726  -1.8000   2.9898   0.0000   0.0000  -1.8000   2.9898   1.1429   0.5726   1.1429   0.5726 -0.000000 0.000000 
1 1 1   14    0    4 o   3.9370   0.8246   12.200   4.5615   12.200   4.5615   0.0000   0.0000   3.9370   0.8246   3.9370   0.8246 -0.000000 0.000000 
1 1 1   14    0    5 o   3.1910   0.9790   7.6000   4.5762   0.0000   0.0000   7.6000   4.5762   3.1910   0.9790   3.1910   0.9790 -0.000000 0.000000 
1 1 1   14    0    6 o   2.5056   0.9097   4.3000   4.2282   0.0000   0.0000   4.3000   4.2282   2.5056   0.9097   2.5056   0.9097 -0.000000 0.000000 
1 1 1   14    0    7 o   3.1353   0.6497   7.5297   2.9000   7.2000   4.3209   7.8000   3.9120   3.0844   0.9520   3.1863   0.8843 -0.000000 0.000000 
1 1 1   14    0    8 o   4.8679   0.8117   19.700   5.9736   0.0000   0.0000   19.700   5.9736   4.8679   0.8117   4.8679   0.8117 -0.000000 0.000000 
1 1 1   14    0    9 o   1.9644   0.8486   1.5000   4.7872   0.0000   0.0000   1.5000   4.7872   1.9644   0.8486   1.9644   0.8486 -0.000000 0.000000 
1 1 1   14    0   10 o   1.6483   0.7427   0.2000   3.9824   0.0000   0.0000   0.2000   3.9824   1.6483   0.7427   1.6483   0.7427 -0.000000 0.000000 
1 1 1   14    0   11 o   3.7988   0.7217   11.501   4.0399   14.900   5.6716   8.0000   5.7559   4.3252   0.9420   3.2724   1.0937 -0.000000 0.000000 
1 1 1   14    0   12 o   2.4559   0.9453   3.8000   4.9036   0.0000   0.0000   3.8000   4.9036   2.4559   0.9453   2.4559   0.9453 -0.000000 0.000000 
1 1 1   14    0   13 o   3.3378   1.1692   8.2000   6.7619   8.2000   6.7619   0.0000   0.0000   3.3378   1.1692   3.3378   1.1692 -0.000000 0.000000 
1 1 1   14    0   14 o   1.8840   0.6063  -0.4416   3.6377   2.2000   6.0993  -1.9000   4.5320   2.2928   0.9734   1.4751   0.7232 -0.000000 0.000000 
1 1 1   14    0   15 f   2.8236   0.7473   5.5068   4.2105   7.0000   6.0452   4.1000   5.8678   3.0809   1.0977   2.5662   1.0143 -0.000000 0.000000 
1 1 1   14    0   16 o   1.8585   0.6086   0.1782   3.6592  -3.9000   7.6212   1.4000   4.1715   1.8184   0.9124   1.8987   0.8055 -0.000000 0.000000 
1 1 1   14    0   17 o   3.5980   1.1857   9.9000   6.7319   9.9000   6.7319   0.0000   0.0000   3.5980   1.1857   3.5980   1.1857 -0.000000 0.000000 
1 1 1   14    0   18 o   1.8652   0.8138   0.9157   4.4875   0.0000   0.0000   0.9157   4.4875   1.8652   0.8138   1.8652   0.8138 -0.000000 0.000000 
1 1 1   14    0   19 o   2.4414   0.9755   3.7000   5.5226   0.0000   0.0000   3.7000   5.5226   2.4414   0.9755   2.4414   0.9755 -0.000000 0.000000 
1 1 1   14    0   20 o   2.3374   0.7366   1.9355   5.2919   4.4000   8.3789   0.3000   6.8255   2.6521   1.1337   2.0227   0.9409 -0.000000 0.000000 
1 1 1   14    0   21 f   3.2165   0.6800   4.0767   4.2062   22.400   8.0519  -2.8000   4.9327   5.0448   1.1581   1.3882   0.7131 -0.000000 0.000000 
1 1 1   14    0   22 o   2.9468   0.7509   7.6564   4.2442   4.5000   7.4626   9.1654   5.1599   2.5647   1.0826   3.3289   1.0409 -0.000000 0.000000 
1 1 1   14    0   23 f   2.3257   0.6528   3.7931   3.3467   5.8000   5.5124   2.6215   4.2117   2.6431   1.0084   2.0083   0.8292 -0.000000 0.000000 
1 1 1   14    1    0 o   1.7403   0.7128   1.4000   3.0704   0.0000   0.0000   1.4000   3.0704   1.7403   0.7128   1.7403   0.7128 -0.000000 0.000000 
1 1 1   14    1    1 o   3.8896   0.2556   15.171   1.9368   14.992   2.4665   15.458   3.1280   3.8625   0.3193   3.9167   0.3993 -0.5418420E-01 0.5112722 
1 1 1   14    1    2 o   3.1103   0.4311   9.3791   2.4451   12.700   4.4281   7.9224   2.9328   3.4732   0.6616   2.7473   0.5529 0.7258551 0.8622286 
1 1 1   14    1    3 o   1.7608   0.3970   3.1249   1.5789   3.5850   2.0131   2.3896   2.5450   1.8558   0.5210   1.6658   0.5991 0.1900007 0.7939537 
1 1 1   14    1    4 o   1.8117   0.4668   2.8143   2.1369   3.2868   2.5871   1.8000   3.7907   1.8368   0.6063   1.7866   0.7098 0.5019844E-01 0.9335345 
1 1 1   14    1    5 o   3.7513   0.4042   15.068   2.7118   16.051   3.3209   13.100   4.6980   3.9872   0.4164   3.5155   0.6928 0.4717548 0.8083457 
1 1 1   14    1    6 o   2.3028   0.5173   4.5698   2.6621   2.5717   3.2695   8.5000   4.5854   1.7967   0.6734   2.8088   0.7855 -1.012129 1.034656 
1 1 1   14    1    7 o   2.7484   0.4078   8.6342   2.2677   3.6439   3.3692   12.767   3.0661   1.9595   0.6909   3.5372   0.4334 -1.577662 0.8156219 
1 1 1   14    1    8 o   2.9414   0.4212   9.6921   2.3890   7.4039   3.6559   11.397   3.1561   2.5709   0.6946   3.3120   0.4765 -0.7410560 0.8423070 
1 1 1   14    1    9 o   4.1212   0.3808   16.938   3.0181   14.198   3.6984   22.400   5.2219   3.6683   0.5041   4.5740   0.5708 -0.9057467 0.7615473 
1 1 1   14    1   10 o   2.8222   0.4662   8.6607   2.5764   10.184   3.8964   7.4772   3.4343   3.0420   0.6594   2.6023   0.6591 0.4397614 0.9323778 
1 1 1   14    1   11 o   1.5340   0.4646   0.0888   2.5142   0.1929   3.8838   0.0137   3.2987   1.6024   0.6845   1.4655   0.6285 0.1369462 0.9292504 
1 1 1   14    1   12 o   2.9642   0.6387   9.3550   4.1926   7.0000   5.7645   12.000   6.1091   2.6339   0.9053   3.2946   0.9011 -0.6607091 1.277328 
1 1 1   14    1   13 o   2.3647   0.5452   5.1782   3.2960   9.3000   4.6184   0.9000   4.7052   2.9121   0.7781   1.8174   0.7638 1.094697 1.090322 
1 1 1   14    1   14 o   3.2785   0.3972   11.618   2.4013   12.314   3.0062   10.392   3.9913   3.4695   0.4332   3.0875   0.6659 0.3819163 0.7944533 
1 1 1   14    1   15 f   3.0565   0.6126   7.8611   3.1124   16.200   7.8174   6.2902   3.3929   3.7121   1.0210   2.4009   0.6772 1.311216 1.225225 
1 1 1   14    1   16 o   1.7393   0.5329  -1.0717   3.7076  -7.3000   6.0880   2.6000   4.6744   1.5033   0.7186   1.9752   0.7871 -0.4719108 1.065804 
1 1 1   14    1   17 o   4.0136   0.5391   16.482   3.7754   19.800   7.4453   15.333   4.3803   4.1834   0.9153   3.8438   0.5698 0.3395476 1.078174 
1 1 1   14    1   18 o   2.6586   0.5770   8.4888   3.6899   11.172   4.2047  -0.5000   7.6959   3.1983   0.6784   2.1189   0.9335 1.079359 1.153970 
1 1 1   14    1   19 o   2.5325   0.5672   7.0000   3.2457   9.0000   4.8595   5.3891   4.3611   2.8005   0.8170   2.2646   0.7869 0.5359175 1.134356 
1 1 1   14    1   20 o   1.6620   0.5075   0.4977   3.1836   2.4285   4.0726  -2.5363   5.1050   1.7958   0.7280   1.5283   0.7072 0.2675655 1.014930 
1 1 1   14    1   21 f   3.3886   0.6024   11.208   3.6440   7.5100   4.1165   24.600   7.8331   2.4648   0.7598   4.3124   0.9351 -1.847636 1.204873 
1 1 1   14    1   22 o   2.6824   0.6312   8.9561   3.9719   6.6088   5.1817   12.300   6.1846   2.3377   0.8528   3.0270   0.9309 -0.6893082 1.262485 
1 1 1   14    1   23 f   2.1068   0.5777   5.3035   3.4906   5.8511   4.7202   4.6425   5.1856   2.1677   0.8097   2.0459   0.8243 0.1218328 1.155465 
1 1 1   14    2    0 o   2.4856   0.5501   4.5236   2.0011   4.6000   3.3127   4.4797   2.5109   2.5212   0.8316   2.4500   0.7203 -0.000000 0.000000 
1 1 1   14    2    1 o   4.4379   0.2172   19.777   1.9274   20.023   2.7666   19.544   2.6866   4.4646   0.3098   4.4112   0.3045 0.5334425E-01 0.4344344 
1 1 1   14    2    2 o   2.4327   0.4597   6.4382   2.2171   7.0613   2.6841   5.1000   3.9337   2.5935   0.5352   2.2719   0.7476 0.3215313 0.9194059 
1 1 1   14    2    3 o   4.3521   0.2752   18.984   2.3832   16.491   3.2576   21.855   3.4956   4.0451   0.4027   4.6591   0.3751 -0.6139612 0.5503262 
1 1 1   14    2    4 o   1.4767   0.3858   0.7828   1.5229  -0.5073   1.8348   3.6398   2.7305   1.0359   0.4561   1.9176   0.6224 -0.8816975 0.7716689 
1 1 1   14    2    5 o   2.9194   0.4757   8.8193   2.5061   8.5193   2.9486   9.6000   4.7564   2.8496   0.5371   2.9892   0.7854 -0.1396182 0.9514608 
1 1 1   14    2    6 o   3.6611   0.4177   14.762   2.7754   16.711   3.5075   11.500   4.5389   4.0571   0.4323   3.2651   0.7149 0.7919712 0.8354154 
1 1 1   14    2    7 o   2.9379   0.3996   9.0211   2.2884   11.500   3.4094   6.9888   3.0871   3.3384   0.5106   2.5373   0.6148 0.8010151 0.7991993 
1 1 1   14    2    8 o   4.2409   0.3743   19.117   2.9362   18.300   5.1770   19.505   3.5650   4.1318   0.6265   4.3500   0.4098 -0.2181883 0.7485908 
1 1 1   14    2    9 o   3.2938   0.4199   11.833   2.6980   13.179   3.8452   10.528   3.7866   3.5200   0.5462   3.0676   0.6380 0.4523787 0.8398552 
1 1 1   14    2   10 o   2.9242   0.7633   9.5682   4.5116   9.5682   4.5116   0.0000   0.0000   2.9242   0.7633  ?   ?       ?      ? 
1 1 1   14    2   11 o   2.3969   0.5643   6.0055   3.2123   7.3287   3.9446   3.4000   5.5351   2.6029   0.7288   2.1908   0.8617 0.4120908 1.128606 
1 1 1   14    2   12 o   5.3402   0.3245   29.262   3.4373   26.178   4.9965   32.032   4.7362   5.0636   0.4934   5.6168   0.4216 -0.5531979 0.6489712 
1 1 1   14    2   13 f   5.5505   0.3291   31.089   3.6038   39.188   5.4068   24.616   4.8342   6.2001   0.4360   4.9009   0.4932 1.299179 0.6582972 
1 1 1   14    2   14 o   4.9348   0.3706   23.989   3.1388   22.909   3.5775   27.600   6.5419   4.7445   0.3770   5.1252   0.6382 -0.3806534 0.7412570 
1 1 1   14    2   15 o   2.3415   0.5828   3.8403   2.7721   2.5937   3.0574   9.6000   6.5718   1.7485   0.6520   2.9346   0.9663 -1.186023 1.165670 
1 1 1   14    2   16 o   2.5518   0.6066   6.7665   3.5585   7.4000   5.9100   6.4062   4.4569   2.6525   0.9164   2.4510   0.7952 0.2014883 1.213279 
1 1 1   14    2   17 o   1.9582   0.4669   3.4257   2.3268   5.9440   3.3446   1.0637   3.2392   2.3461   0.6759   1.5703   0.6444 0.7757386 0.9338998 
1 1 1   14    2   18 o   1.8151   0.5773  -1.7474   4.0796  -0.7000   7.2492  -2.2329   4.9352   2.0465   0.9036   1.5837   0.7186 0.4628247 1.154525 
1 1 1   14    2   19 o   1.9678   0.6197  -0.5725   4.8717   0.8000   6.1424  -2.9000   7.9987   1.9673   0.8508   1.9683   0.9014 -0.9852648E-03 1.239497 
1 1 1   14    2   20 o   2.6654   0.7167   6.7114   5.8786   16.400   8.7989  -1.1000   7.9007   3.3728   1.1184   1.9580   0.8964 1.414766 1.433330 
1 1 1   14    2   21 f   1.5234   0.7155  -3.3613   5.5461   0.0000   0.0000  -3.3613   5.5461  ?   ?    1.5234   0.7155      ?      ? 
1 1 1   14    2   22 o   2.7781   0.5972   9.4506   3.5840   7.2625   4.5862   12.883   5.7440   2.4189   0.8077   3.1372   0.8798 -0.7182841 1.194368 
1 1 1   14    2   23 o   2.5429   0.5914   5.4839   3.1052   16.900   6.9173   2.6028   3.4750   3.3970   0.9701   1.6888   0.6767 1.708208 1.182786 
1 1 1   14    3    0 f   9.4621   0.2767   91.044   4.8828   88.200   8.4885   92.450   5.9692   9.3352   0.4571   9.5889   0.3120 -0.000000 0.000000 
1 1 1   14    3    1 o   2.3865   0.4225   4.2365   1.9745   1.9250   2.2871   11.000   3.9123   1.5393   0.5658   3.2338   0.6275 -1.694539 0.8449351 
1 1 1   14    3    2 o   6.3912   0.2151   41.332   2.6919   42.617   3.5005   39.471   4.2111   6.5169   0.2686   6.2655   0.3360 0.2513080 0.4301855 
1 1 1   14    3    3 f   1.9735   0.5747   4.0369   2.4064   4.0369   2.4064   0.0000   0.0000   1.9735   0.5747  ?   ?       ?      ? 
1 1 1   14    3    4 o   2.0361   0.4666   4.1010   2.2087   3.0000   3.2057   5.0959   3.0475   1.8611   0.6720   2.2111   0.6476 -0.3499537 0.9332352 
1 1 1   14    3    5 o   6.9795   0.2169   48.991   2.9757   48.860   3.8640   49.183   4.6647   6.9721   0.2771   6.9870   0.3338 -0.1495934E-01 0.4338437 
1 1 1   14    3    6 o   4.3044   0.3507   18.795   2.4358   18.691   2.7312   19.200   5.3853   4.3035   0.3173   4.3053   0.6254 -0.1782417E-02 0.7013232 
1 1 1   14    3    7 o   7.2989   0.3052   53.162   4.1357   58.800   7.5346   50.731   4.9477   7.5362   0.4999   7.0616   0.3503 0.4746289 0.6104279 
1 1 1   14    3    8 o   6.1033   0.2668   38.246   3.2493   42.009   4.7087   34.825   4.4895   6.3933   0.3683   5.8132   0.3861 0.5801039 0.5335875 
1 1 1   14    3    9 o   2.8153   0.6052   9.1823   3.6770   10.400   5.6728   8.3000   4.8288   2.9552   0.8881   2.6753   0.8226 0.2799547 1.210495 
1 1 1   14    3   10 o   4.7251   0.3192   23.114   2.9706   18.701   4.2213   27.443   4.1811   4.2620   0.4952   5.1882   0.4029 -0.9261470 0.6384442 
1 1 1   14    3   11 f   2.6028   0.6438   6.0201   4.3836   10.400   6.3365   2.0000   6.0707   3.0796   0.9415   2.1260   0.8784 0.9536624 1.287639 
1 1 1   14    3   12 o   1.6095   0.4761   0.2654   2.5580   2.1272   4.0481  -0.9722   3.3005   1.8509   0.7341   1.3681   0.6066 0.4828427 0.9522974 
1 1 1   14    3   13 o   2.4252   0.6314   4.9094   4.0157   8.0000   6.3976   2.9000   5.1585   2.7677   0.9536   2.0827   0.8279 0.6849866 1.262782 
1 1 1   14    3   14 f   1.8035   0.8174  -2.5000   6.3631   0.0000   0.0000  -2.5000   6.3631  ?   ?    1.8035   0.8174      ?      ? 
1 1 1   14    3   15 o   2.6089   0.4253   8.1448   2.2586   10.590   2.8119   3.7000   3.7914   3.2148   0.4373   2.0031   0.7296 1.211637 0.8506705 
1 1 1   14    3   16 o   2.8830   0.6367   8.6946   4.0110   12.000   6.5383   6.7000   5.0791   3.2433   0.9482   2.5227   0.8500 0.7206593 1.273350 
1 1 1   14    3   17 o   2.0606   0.5487   3.6302   3.0331   3.9279   3.8569   3.1477   4.9103   2.0496   0.7375   2.0717   0.8127 -0.2214313E-01 1.097405 
1 1 1   14    3   18 o   2.0927   0.5195   3.7492   2.5526   2.6183   3.0726   6.2687   4.5861   1.7541   0.6537   2.4313   0.8075 -0.6772304 1.038940 
1 1 1   14    3   19 o   3.4243   0.4195   12.291   2.7586   9.2532   3.6007   16.608   4.2924   2.8823   0.6412   3.9664   0.5411 -1.084166 0.8389794 
1 1 1   14    3   20 o   3.1533   0.6493   10.342   3.9881   21.000   8.0423   6.8664   4.5925   3.9245   1.0165   2.3822   0.8082 1.542388 1.298630 
1 1 1   14    3   21 o   2.2238   0.5576   5.8676   3.0791   5.0182   5.1838   6.3306   3.8275   2.1527   0.8376   2.2949   0.7361 -0.1421947 1.115111 
1 1 1   14    3   22 o   2.2998   0.6167   6.3247   3.9075   5.7954   5.4946   6.8664   5.5582   2.2390   0.8648   2.3607   0.8793 -0.1217432 1.233315 
1 1 1   14    3   23 o   2.1774   0.5917   6.0377   3.7477   1.1000   7.7330   7.5535   4.2845   1.9492   0.8903   2.4056   0.7796 -0.4564376 1.183356 
1 1 1   14    4    0 o   2.4606   0.8428   4.3000   3.4599   4.3000   3.4599   0.0000   0.0000   2.4606   0.8428   2.4606   0.8428 -0.000000 0.000000 
1 1 1   14    4    1 o   2.5984   0.3224   6.9479   1.6239   5.7007   2.2569   8.2867   2.3383   2.3299   0.4993   2.8669   0.4078 -0.5370109 0.6447120 
1 1 1   14    4    2 o   6.2911   0.2055   39.749   2.5649   39.766   3.4187   39.728   3.8796   6.2943   0.2716   6.2879   0.3085 0.6386757E-02 0.4110020 
1 1 1   14    4    3 o   5.6468   0.2130   31.619   2.3753   29.559   3.0823   34.632   3.7273   5.4249   0.2841   5.8687   0.3176 -0.4438405 0.4260849 
1 1 1   14    4    4 o   3.9598   0.3239   15.784   2.5651   15.784   2.5651   0.0000   0.0000   3.9598   0.3239  ?   ?       ?      ? 
1 1 1   14    4    5 o   5.0455   0.3411   25.702   3.4422   25.702   3.4422   0.0000   0.0000   5.0455   0.3411  ?   ?       ?      ? 
1 1 1   14    4    6 o   2.2323   0.4323   5.0230   2.1849   1.9000   2.9933   8.5845   3.1966   1.6385   0.6368   2.8261   0.5848 -1.187543 0.8645881 
1 1 1   14    4    7 o   4.9129   0.3661   25.827   2.6726   26.152   2.9427   24.300   6.3862   5.0773   0.2898   4.7484   0.6725 0.3289518 0.7322441 
1 1 1   14    4    8 f   2.2493   0.5631   5.4512   3.1518   5.1000   4.8942   5.7000   4.1198   2.2290   0.8261   2.2696   0.7655 -0.4059148E-01 1.126268 
1 1 1   14    4    9 o   2.7167   0.4581   8.1906   2.6302   4.5492   3.7706   11.642   3.6709   2.1057   0.7317   3.3277   0.5516 -1.221956 0.9162881 
1 1 1   14    4   10 o   5.0797   0.3074   26.277   3.1084   29.943   4.5036   22.941   4.2958   5.4219   0.4153   4.7375   0.4534 0.6843805 0.6148469 
1 1 1   14    4   11 o   2.4951   0.6262   4.5050   4.0027   1.2000   5.0004   10.400   6.6782   1.8998   0.7921   3.0903   0.9702 -1.190517 1.252465 
1 1 1   14    4   12 o   3.9253   0.4714   16.706   3.4954   18.678   4.5959   14.000   5.3837   4.2663   0.5386   3.5843   0.7737 0.6819956 0.9427155 
1 1 1   14    4   13 o   3.9446   0.3477   16.475   2.6141   17.959   3.3330   14.102   4.2137   4.2009   0.3967   3.6883   0.5712 0.5126216 0.6954572 
1 1 1   14    4   14 f   4.4283   0.3412   20.393   2.8186   20.758   3.4399   19.646   4.9166   4.5137   0.3811   4.3429   0.5661 0.1708322 0.6823619 
1 1 1   14    4   15 f   2.1478   0.6041   3.3359   3.3666   3.1000   7.3309   3.3989   3.7898   2.3347   0.9650   1.9609   0.7269 0.3738297 1.208163 
1 1 1   14    4   16 o   4.6193   0.3034   21.631   2.7909   19.259   3.7665   24.520   4.1560   4.3396   0.4340   4.8991   0.4242 -0.5594745 0.6068277 
1 1 1   14    4   17 o   2.6856   0.4635   8.4303   2.8529   12.641   3.6356   1.6815   4.6025   3.5010   0.5192   1.8703   0.7679 1.630622 0.9269858 
1 1 1   14    4   18 o   2.8688   0.4455   9.0532   2.4653   9.7118   3.1193   7.9571   4.0239   3.0612   0.5095   2.6764   0.7311 0.3848302 0.8910859 
1 1 1   14    4   19 o   2.3643   0.6245   5.8235   4.1319   0.6000   7.6888   7.9446   4.8996   2.1112   0.9315   2.6174   0.8322 -0.5062401 1.249036 
1 1 1   14    4   20 f   2.2193   0.6604   4.6099   4.8448   4.1000   8.3092   4.8725   5.9633   2.2591   0.9832   2.1794   0.8819 0.7971835E-01 1.320758 
1 1 1   14    4   21 o   2.7218   0.6790   9.8346   4.5074   8.9000   8.1446   10.247   5.4116   2.6261   1.0414   2.8175   0.8716 -0.1913891 1.357952 
1 1 1   14    4   22 o   2.0204   0.5788   3.8211   3.0879   4.5000   7.0906   3.6622   3.4303   2.1850   0.9288   1.8559   0.6909 0.3290701 1.157615 
1 1 1   14    5    1 o   1.6184   0.4189   1.9832   1.6472   2.9000   3.0338   1.6000   1.9615   1.8213   0.6542   1.4155   0.5233 0.4058261 0.8377560 
1 1 1   14    5    2 o   6.7122   0.2604   42.846   3.0353   40.448   3.4679   50.700   6.2756   6.3456   0.2733   7.0787   0.4433 -0.7330723 0.5207316 
1 1 1   14    5    3 o   5.0599   0.2310   25.778   2.3370   25.374   3.2697   26.200   3.3415   5.0194   0.3257   5.1003   0.3276 -0.8086252E-01 0.4619398 
1 1 1   14    5    4 o   3.8971   0.2561   15.340   1.9791   15.255   2.6306   15.450   3.0040   3.8874   0.3384   3.9069   0.3844 -0.1945543E-01 0.5121371 
1 1 1   14    5    5 o   4.4482   0.4387   20.200   3.9030   20.200   3.9030   0.0000   0.0000   4.4482   0.4387  ?   ?       ?      ? 
1 1 1   14    5    6 o   4.1796   0.3209   17.402   2.5996   15.649   3.2346   20.600   4.3686   3.9037   0.4143   4.4555   0.4902 -0.5517821 0.6418513 
1 1 1   14    5    7 o   1.8620   0.6383   3.5784   2.8650   0.0000   0.0000   3.5784   2.8650  ?   ?    1.8620   0.6383      ?      ? 
1 1 1   14    5    8 o   2.9820   0.5136   9.1170   2.5681   8.3518   2.8692   12.200   5.7592   2.7697   0.5373   3.1943   0.8755 -0.4245808 1.027222 
1 1 1   14    5    9 o   4.5677   0.3612   21.380   3.1196   20.971   3.8202   22.200   5.4046   4.5267   0.4220   4.6087   0.5864 -0.8198690E-01 0.7223970 
1 1 1   14    5   10 o   2.7013   0.5465   8.1653   3.2078   5.1000   5.1200   10.146   4.1156   2.3414   0.8486   3.0612   0.6889 -0.7198427 1.093041 
1 1 1   14    5   11 o   3.6931   0.3720   13.895   2.7343   15.948   4.0081   12.109   3.7395   3.9499   0.5074   3.4362   0.5441 0.5136774 0.7439815 
1 1 1   14    5   12 o   1.5549   0.6581   0.3887   3.5342   0.3887   3.5342   0.0000   0.0000   1.5549   0.6581  ?   ?       ?      ? 
1 1 1   14    5   13 o   3.0715   0.5733   9.0801   2.9934   8.0616   3.3276   13.400   6.8535   2.7257   0.6239   3.4173   0.9620 -0.6916583 1.146602 
1 1 1   14    5   14 o   2.2275   0.4309   3.8836   2.1023   1.1051   2.5390   9.9414   3.7490   1.4333   0.5770   3.0218   0.6402 -1.588456 0.8618843 
1 1 1   14    5   15 o   3.1505   0.4644   12.440   2.6223   14.801   3.1055   6.5761   4.8947   3.8076   0.4078   2.4934   0.8344 1.314189 0.9287351 
1 1 1   14    5   16 o   3.2217   0.6176   11.132   4.0260   14.900   6.5190   8.8095   5.1189   3.6226   0.9030   2.8208   0.8427 0.8018069 1.235103 
1 1 1   14    5   17 f   2.9642   0.7319   8.9176   5.3962   5.9000   7.1543   12.900   8.2188   2.5775   0.9891   3.3509   1.0791 -0.7734580 1.463821 
1 1 1   14    5   18 o   3.4097   0.4773   11.959   3.1509   17.226   5.0925   8.6919   4.0107   4.0297   0.6319   2.7897   0.7154 1.239972 0.9545145 
1 1 1   14    5   19 o   2.5603   0.5577   7.6774   3.0640   7.1659   5.2834   7.9366   3.7611   2.4962   0.8662   2.6244   0.7026 -0.1281493 1.115316 
1 1 1   14    5   20 o   2.1290   0.7657   5.2766   4.1577   0.0000   0.0000   5.2766   4.1577  ?   ?    2.1290   0.7657      ?      ? 
1 1 1   14    5   21 o   2.4493   0.4633   7.0001   2.4306   4.2870   3.3869   9.8812   3.4903   1.9682   0.6929   2.9305   0.6151 -0.9623272 0.9265233 
1 1 1   14    5   22 o   2.7257   0.9353   10.422   6.1516   0.0000   0.0000   10.422   6.1516  ?   ?    2.7257   0.9353      ?      ? 
1 1 1   14    6    0 o   6.3843   0.4358   41.600   5.5047   0.0000   0.0000   41.600   5.5047   6.3843   0.4358   6.3843   0.4358 -0.000000 0.000000 
1 1 1   14    6    1 o   2.1562   0.4783   4.7105   2.2792   5.4000   3.4945   4.2000   3.0068   2.2769   0.6997   2.0355   0.6524 0.2414956 0.9566589 
1 1 1   14    6    2 o   3.4634   0.3923   12.146   2.7177   0.0000   0.0000   12.146   2.7177  ?   ?    3.4634   0.3923      ?      ? 
1 1 1   14    6    3 o   6.8547   0.1979   47.219   2.6950   46.444   3.5954   48.214   4.0715   6.7932   0.2646   6.9162   0.2943 -0.1229935 0.3958099 
1 1 1   14    6    4 o   2.6378   0.3767   5.8432   1.7843   4.0926   2.0461   11.400   3.6455   1.9574   0.5155   3.3181   0.5493 -1.360712 0.7533357 
1 1 1   14    6    5 o   5.9476   0.2596   35.244   2.7560   34.209   3.2166   38.100   5.3445   5.8141   0.2766   6.0812   0.4394 -0.2671032 0.5192525 
1 1 1   14    6    6 o   1.8795   0.6578   3.5776   3.0506   3.5776   3.0506   0.0000   0.0000   1.8795   0.6578  ?   ?       ?      ? 
1 1 1   14    6    7 o   2.4100   0.4698   6.7251   2.2186   7.1412   2.5967   5.6000   4.2700   2.5572   0.5253   2.2628   0.7791 0.2944374 0.9396057 
1 1 1   14    6    8 o   3.9388   0.3063   16.958   2.1452   18.475   2.5854   13.607   3.8438   4.2678   0.3029   3.6099   0.5324 0.6579680 0.6125271 
1 1 1   14    6    9 o   3.1937   0.3424   9.2444   2.0333   7.3643   2.3949   14.098   3.8481   2.6855   0.4459   3.7020   0.5197 -1.016486 0.6848049 
1 1 1   14    6   10 o   5.0746   0.2709   27.253   2.5242   29.427   3.0936   22.923   4.3660   5.4053   0.2862   4.7439   0.4602 0.6614108 0.5418958 
1 1 1   14    6   11 o   2.0100   0.7262   3.6409   3.7444   0.0000   0.0000   3.6409   3.7444  ?   ?    2.0100   0.7262      ?      ? 
1 1 1   14    6   12 o   2.7451   0.6016   7.9853   3.3113   7.9807   3.7931   8.0000   6.7891   2.7047   0.6969   2.7855   0.9809 -0.8073878E-01 1.203283 
1 1 1   14    6   13 o   2.7807   0.5830   8.4303   3.3233   8.2094   4.0299   8.9000   5.8754   2.7263   0.7261   2.8352   0.9123 -0.1089311 1.165986 
1 1 1   14    6   14 o   4.1322   0.3213   17.566   2.5556   17.662   3.2135   17.399   4.2156   4.1627   0.3860   4.1018   0.5139 0.6092310E-01 0.6426871 
1 1 1   14    6   15 o   2.4529   0.5125   6.9244   2.5455   7.7453   2.8703   3.9000   5.5093   2.6879   0.5524   2.2180   0.8634 0.4699202 1.024960 
1 1 1   14    6   16 f   2.0319   0.5466   3.3750   3.0723   3.7707   4.4371   3.0106   4.2581   2.0905   0.7843   1.9734   0.7616 0.1170530 1.093181 
1 1 1   14    6   17 o   2.7827   0.6704   7.4741   4.9184   13.200   6.9117   1.6000   7.0006   3.3845   0.9707   2.1810   0.9249 1.203559 1.340739 
1 1 1   14    6   18 o   3.9562   0.7086   17.360   5.4008   0.0000   0.0000   17.360   5.4008  ?   ?    3.9562   0.7086      ?      ? 
1 1 1   14    6   19 o   2.4645   0.5753   7.1828   3.5296   3.5700   5.3542   9.9596   4.6940   2.0584   0.8346   2.8706   0.7919 -0.8122864 1.150508 
1 1 1   14    6   20 o   2.7861   0.6155   9.4407   3.8300   14.567   6.2138   6.3000   4.8638   3.2945   0.9120   2.2777   0.8269 1.016779 1.231060 
1 1 1   14    6   21 o   2.4711   1.0704   6.1000   9.7551   0.0000   0.0000   6.1000   9.7551  ?   ?    2.4711   1.0704      ?      ? 
1 1 1   14    6   22 f   2.4735   0.6131   8.0780   3.5792   8.4000   6.6642   7.9474   4.2431   2.4655   0.9524   2.4816   0.7724 -0.1618123E-01 1.226225 
1 1 1   14    7    0 o   4.1569   0.5752   14.300   3.8578   0.0000   0.0000   14.300   3.8578   4.1569   0.5752   4.1569   0.5752 -0.000000 0.000000 
1 1 1   14    7    1 o   11.957   0.1927  144.128   4.6077  144.008   6.4623  144.253   6.5715   11.953   0.2703   11.962   0.2747 -0.8628845E-02 0.3853907 
1 1 1   14    7    2 o   2.0137   0.4907   3.9876   2.4014   3.5000   3.3549   4.5000   3.4389   1.9296   0.6885   2.0979   0.6994 -0.1682888 0.9814002 
1 1 1   14    7    3 o   8.3131   0.2047   69.836   3.4003   66.389   4.7217   73.550   4.9009   8.0996   0.2915   8.5267   0.2874 -0.4270573 0.4093289 
1 1 1   14    7    4 o   2.9762   0.2829   8.9608   1.6678   7.4722   2.2204   10.888   2.5265   2.6945   0.4120   3.2580   0.3877 -0.5634165 0.5657752 
1 1 1   14    7    5 o   2.7857   0.3953   8.7301   2.0456   7.3542   3.4623   9.4680   2.5354   2.5490   0.6702   3.0224   0.4194 -0.4733660 0.7906708 
1 1 1   14    7    6 o   2.8764   0.7896   9.7000   4.6806   9.7000   4.6806   0.0000   0.0000   2.8764   0.7896  ?   ?       ?      ? 
1 1 1   14    7    7 o   1.3252   0.4408  -4.2681   2.6051  -0.6000   4.9165  -5.7000   3.0718   1.6861   0.7443   0.9643   0.4723 0.7217991 0.8815185 
1 1 1   14    7    8 o   2.2611   0.4989   5.4519   2.1957   5.4519   2.1957   0.0000   0.0000   2.2611   0.4989  ?   ?       ?      ? 
1 1 1   14    7    9 o   2.1947   0.7952   4.4000   4.4946   0.0000   0.0000   4.4000   4.4946  ?   ?    2.1947   0.7952      ?      ? 
1 1 1   14    7   10 f   3.2667   0.4730   10.987   2.8377   10.083   3.4434   12.900   5.0098   3.0846   0.5794   3.4489   0.7478 -0.3642895 0.9460511 
1 1 1   14    7   11 o   1.9729   0.5391   0.8104   3.0515  -1.9000   3.6777   6.8000   5.4671   1.3676   0.6205   2.5782   0.8818 -1.210639 1.078192 
1 1 1   14    7   12 o   2.3727   0.5154   5.8282   2.9409   9.0840   4.0232   2.0921   4.3098   2.8756   0.7050   1.8697   0.7521 1.005902 1.030835 
1 1 1   14    7   14 f   2.1964   0.5824   4.1730   3.6580   6.5000   4.4045  -1.0000   6.5672   2.4603   0.7897   1.9324   0.8563 0.5278672 1.164857 
1 1 1   14    7   15 o   2.5733   0.6800   6.2282   4.4872   5.7000   8.1249   6.4600   5.3825   2.6366   1.0418   2.5100   0.8741 0.1265750 1.359931 
1 1 1   14    7   16 o   2.2259   0.6044   4.0678   3.7284   3.9784   4.8273   4.2000   5.8698   2.1585   0.8162   2.2932   0.8916 -0.1346879 1.208789 
1 1 1   14    7   17 o   2.5178   0.6559   6.0021   3.7556   6.0000   8.4898   6.0026   4.1876   2.6659   1.0613   2.3698   0.7709 0.2961638 1.311727 
1 1 1   14    7   18 o   3.3153   0.3819   11.012   2.4196   9.6740   2.9468   13.780   4.2391   3.0404   0.4846   3.5902   0.5904 -0.5498440 0.7637953 
1 1 1   14    7   20 o   2.1653   0.5509   3.8645   2.5717   2.4631   2.8727   9.5191   5.7705   1.6366   0.6271   2.6940   0.9060 -1.057449 1.101822 
1 1 1   14    7   21 o   2.8864   0.5493   8.3054   2.9557   5.7381   3.3933   16.378   6.0173   2.1978   0.6918   3.5750   0.8534 -1.377147 1.098614 
1 1 1   14    7   22 o   2.3029   0.6868   6.0114   5.0430   9.7000   9.1233   4.3884   6.0516   2.5416   1.0656   2.0642   0.8668 0.4773827 1.373563 
1 1 1   14    8    1 o   3.1771   0.3517   9.3065   2.0469   6.9084   2.4279   15.200   3.8061   2.5360   0.4965   3.8182   0.4984 -1.282182 0.7034948 
1 1 1   14    8    2 o   1.6626   0.5472   2.8351   2.1077   2.8351   2.1077   0.0000   0.0000   1.6626   0.5472  ?   ?       ?      ? 
1 1 1   14    8    3 o   4.8698   0.2913   24.036   2.7427   26.500   4.5834   22.662   3.4233   5.0425   0.4545   4.6972   0.3644 0.3453579 0.5825266 
1 1 1   14    8    4 o   3.6698   0.3655   13.857   2.6823   0.0000   0.0000   13.857   2.6823  ?   ?    3.6698   0.3655      ?      ? 
1 1 1   14    8    5 f   2.8862   0.3483   8.5836   1.8396   8.0722   2.2214   9.7000   3.2820   2.7968   0.3971   2.9755   0.5723 -0.1786666 0.6965774 
1 1 1   14    8    6 o   3.3416   0.2759   11.020   1.7793   9.9701   2.2012   13.000   3.0224   3.1275   0.3519   3.5558   0.4250 -0.4283245 0.5517852 
1 1 1   14    8    7 o   2.0732   0.5201   4.0233   2.6469   3.6639   3.3722   4.6000   4.2717   1.9606   0.6913   2.1858   0.7772 -0.2251205 1.040139 
1 1 1   14    8    8 o   3.2662   0.4621   10.777   2.7762   9.3981   3.3677   13.700   4.9040   2.9705   0.5877   3.5620   0.7133 -0.5914919 0.9241824 
1 1 1   14    8    9 o   2.3938   0.5305   5.7439   2.7269   5.0188   3.3782   7.1000   4.6198   2.1992   0.6900   2.5885   0.8060 -0.3893661 1.061011 
1 1 1   14    8   10 o   2.4285   0.4830   6.2325   2.9866   10.817   3.8385  -0.8000   4.7542   3.1812   0.6256   1.6759   0.7362 1.505266 0.9660955 
1 1 1   14    8   11 o   1.7394   0.7054   1.5912   3.8247   0.0000   0.0000   1.5912   3.8247  ?   ?    1.7394   0.7054      ?      ? 
1 1 1   14    8   12 o   1.3773   0.6121  -0.9425   3.3789   0.0000   0.0000  -0.9425   3.3789  ?   ?    1.3773   0.6121      ?      ? 
1 1 1   14    8   13 o   1.8679   0.5221   2.4293   2.8629   2.9568   3.6604   1.5983   4.5943   1.8825   0.7110   1.8532   0.7648 0.2934694E-01 1.044264 
1 1 1   14    8   14 o   3.3186   0.5868   10.141   3.9917   4.8483   4.8469   21.300   7.0374   2.2633   0.8249   4.3739   0.8349 -2.110658 1.173684 
1 1 1   14    8   15 o   3.8597   0.4837   13.672   2.7248   12.609   2.9515   19.800   7.0886   3.5151   0.4198   4.2043   0.8716 -0.6892693 0.9674752 
1 1 1   14    8   16 o   3.9141   0.3144   14.449   2.3193   12.253   2.7727   19.565   4.2326   3.4669   0.3999   4.3614   0.4852 -0.8944461 0.6287746 
1 1 1   14    8   17 o   2.3350   0.6010   4.5282   2.6288   4.1698   2.7996   7.2000   7.6434   1.9843   0.6288   2.6857   1.0243 -0.7013948 1.201946 
1 1 1   14    8   18 o   2.3084   0.6965   3.5397   5.6632   4.7000   7.3119   1.8000   8.9531   2.3441   0.9658   2.2727   1.0038 0.7140541E-01 1.392972 
1 1 1   14    8   19 o   3.0436   0.6956   12.861   4.7899   11.783   6.3351   14.300   7.3188   2.9303   0.9478   3.1569   1.0185 -0.2266123 1.391253 
1 1 1   14    8   20 o   1.9361   0.6140   4.2415   2.6688   0.0000   0.0000   4.2415   2.6688  ?   ?    1.9361   0.6140      ?      ? 
1 1 1   14    8   21 o   1.6604   0.5068   1.7168   2.3720   2.0456   2.5347  -0.6000   6.7283   1.5166   0.5869   1.8043   0.8265 -0.2876761 1.013659 
1 1 1   14    9    1 o   6.7230   0.2126   45.979   2.8553   43.502   3.9326   48.741   4.1523   6.5317   0.3010   6.9142   0.3003 -0.3824964 0.4251918 
1 1 1   14    9    2 o   2.3149   0.4628   5.9478   2.2428   7.1000   3.3384   5.0000   3.0278   2.5052   0.6579   2.1246   0.6510 0.3806927 0.9255447 
1 1 1   14    9    3 o   5.2648   0.2714   28.120   2.7680   30.200   4.5805   26.923   3.4740   5.3993   0.4242   5.1304   0.3386 0.2689404 0.5427334 
1 1 1   14    9    4 o   2.9168   0.4098   8.7499   2.3909   8.7499   2.3909   0.0000   0.0000   2.9168   0.4098  ?   ?       ?      ? 
1 1 1   14    9    5 o   3.2467   0.4107   10.775   2.6669   0.0000   0.0000   10.775   2.6669  ?   ?    3.2467   0.4107      ?      ? 
1 1 1   14    9    6 o   3.2190   0.2807   10.540   1.8062   10.947   2.5553   10.133   2.5535   3.2822   0.3893   3.1559   0.4046 0.1263144 0.5614240 
1 1 1   14    9    7 o   2.6201   0.4241   6.7483   2.9328   14.700   3.9897  -2.6000   4.3259   3.7865   0.5268   1.4537   0.6647 2.332846 0.8481531 
1 1 1   14    9    8 o   2.3048   0.5648   4.7403   3.6372  -2.0000   6.1315   8.4000   4.5180   1.8258   0.8170   2.7837   0.7802 -0.9578849 1.129699 
1 1 1   14    9    9 o   4.2640   0.4022   19.004   3.2326   19.644   4.0012   17.800   5.4854   4.3909   0.4556   4.1370   0.6630 0.2538133 0.8044358 
1 1 1   14    9   10 o   2.1222   0.5472   3.1771   3.3477  -1.0000   4.7795   7.2000   4.6904   1.6568   0.7325   2.5876   0.8132 -0.9308292 1.094474 
1 1 1   14    9   11 o   5.0647   0.4343   26.258   4.3997   26.258   4.3997   0.0000   0.0000   5.0647   0.4343  ?   ?       ?      ? 
1 1 1   14    9   12 f   3.4455   0.4721   12.505   3.1665   19.631   4.8264   7.1207   4.1957   4.3437   0.5556   2.5473   0.7634 1.796376 0.9441200 
1 1 1   14    9   13 o   2.3711   0.6931   2.8163   5.4949   5.8000   7.4709  -0.7000   8.1104   2.5850   1.0056   2.1572   0.9540 0.4277818 1.386113 
1 1 1   14    9   14 o   3.5202   0.6394   14.346   4.4395   12.600   7.4679   15.300   5.5210   3.3150   1.0236   3.7254   0.7666 -0.4103494 1.278787 
1 1 1   14    9   15 o   3.4697   0.7330   12.236   5.5985   6.9000   7.0421   21.400   9.2290   2.6721   0.9909   4.2673   1.0803 -1.595281 1.465907 
1 1 1   14    9   16 o   3.4782   0.7362   13.604   6.0498   5.9000   8.4266   21.800   8.6910   2.6551   1.0572   4.3014   1.0248 -1.646260 1.472421 
1 1 1   14    9   17 o   2.1879   0.5644   4.8936   3.2759   1.4000   6.0304   6.3562   3.9018   1.9926   0.8521   2.3831   0.7405 -0.3904477 1.128887 
1 1 1   14    9   18 o   2.2554   0.6209   5.3948   3.7960   5.5086   4.4689   5.1000   7.1935   2.2041   0.7937   2.3068   0.9549 -0.1027184 1.241711 
1 1 1   14    9   19 o   1.9499   0.6301  -0.9329   3.7673   8.0000   9.9661  -2.4221   4.0692   2.5606   1.0952   1.3391   0.6236 1.221534 1.260273 
1 1 1   14    9   20 o   1.9787   0.4163   4.2573   1.8792   2.2653   2.5706   6.5438   2.7540   1.5704   0.5952   2.3871   0.5821 -0.8167427 0.8325294 
1 1 1   14    9   21 o   2.3724   0.5734   5.9188   2.6653   10.700   6.3395   4.8923   2.9375   2.7211   0.9486   2.0237   0.6444 0.6973920 1.146753 
1 1 1   14   10    1 o   3.7778   0.3251   14.384   2.3240   13.700   2.8299   15.800   4.0728   3.6602   0.3866   3.8953   0.5228 -0.2350357 0.6501864 
1 1 1   14   10    2 o   4.6440   0.3231   23.115   2.7256   24.677   3.3060   19.800   4.8160   4.9294   0.3353   4.3586   0.5525 0.5708098 0.6462818 
1 1 1   14   10    3 o   3.8845   0.2577   15.326   2.0007   15.172   2.7767   15.492   2.8852   3.8650   0.3592   3.9039   0.3695 -0.3886127E-01 0.5153417 
1 1 1   14   10    4 o   4.4811   0.3446   22.105   2.7078   24.240   3.2441   17.200   4.9171   4.8944   0.3314   4.0678   0.6044 0.8266010 0.6892850 
1 1 1   14   10    5 o   2.9143   0.3338   8.9729   1.7882   4.6568   2.4232   14.135   2.6499   2.0912   0.5657   3.7374   0.3545 -1.646196 0.6675954 
1 1 1   14   10    6 o   1.5440   0.6427   0.7000   3.2851   0.7000   3.2851   0.0000   0.0000   1.5440   0.6427  ?   ?       ?      ? 
1 1 1   14   10    7 f   4.0289   0.3027   16.392   2.3586   16.869   3.8858   16.113   2.9678   4.0674   0.4777   3.9904   0.3719 0.7693911E-01 0.6053673 
1 1 1   14   10    8 o   4.2869   0.3955   18.682   3.2752   18.048   4.1003   19.800   5.4438   4.2021   0.4879   4.3717   0.6226 -0.1696062 0.7909968 
1 1 1   14   10    9 f   5.6961   0.2743   30.331   2.6405   28.254   2.9725   38.100   5.7504   5.2929   0.2808   6.0993   0.4714 -0.8064351 0.5486926 
1 1 1   14   10   10 o   2.5750   0.4712   7.5444   1.5818   7.7351   1.6449   5.2000   5.7674   2.7660   0.2973   2.3841   0.8942 0.3819695 0.9423327 
1 1 1   14   10   11 o   2.6766   0.7096   7.9072   3.8601   7.9072   3.8601   0.0000   0.0000   2.6766   0.7096  ?   ?       ?      ? 
1 1 1   14   10   12 o   4.5985   0.4524   22.253   4.0770   22.288   5.2774   22.200   6.4206   4.6264   0.5704   4.5706   0.7024 0.5578947E-01 0.9047982 
1 1 1   14   10   13 o   3.5676   0.8756   14.400   6.2007   14.400   6.2007   0.0000   0.0000   3.5676   0.8756  ?   ?       ?      ? 
1 1 1   14   10   14 o   3.5888   0.7724   14.216   5.3794   0.0000   0.0000   14.216   5.3794  ?   ?    3.5888   0.7724      ?      ? 
1 1 1   14   10   15 o   3.0849   0.5847   10.545   3.7222   13.229   5.4706   8.2315   5.0793   3.4377   0.8091   2.7321   0.8442 0.7055631 1.169367 
1 1 1   14   10   16 o   2.3074   0.6576   2.5574   4.6360   8.3000   7.7705  -0.6165   5.7768   2.7930   1.0398   1.8217   0.8054 0.9713225 1.315238 
1 1 1   14   10   18 o   3.0086   0.6537   12.031   4.1152   12.700   7.6158   11.755   4.8906   2.9614   1.0392   3.0559   0.7932 -0.9453654E-01 1.307392 
1 1 1   14   10   19 o   3.0621   0.7034   10.320   4.0236   18.900   9.5865   8.4855   4.4330   3.5054   1.1677   2.6189   0.7846 0.8865261 1.406791 
1 1 1   14   10   20 o   2.8839   0.5866   10.285   4.0946   17.892   5.9831   3.5832   5.6157   3.7548   0.8197   2.0130   0.8393 1.741761 1.173218 
1 1 1   14   10   21 o   1.6389   0.7460  -0.3759   5.3715   0.0000   0.0000  -0.3759   5.3715  ?   ?    1.6389   0.7460      ?      ? 
1 1 1   14   11    0 o   1.5188   0.6685   0.4000   3.0794   0.4000   3.0794   0.0000   0.0000   1.5188   0.6685   1.5188   0.6685 -0.000000 0.000000 
1 1 1   14   11    1 o   4.9835   0.3426   24.952   3.3731   20.200   4.4756   31.200   5.1321   4.4394   0.5041   5.5275   0.4642 -1.088118 0.6852773 
1 1 1   14   11    2 o   3.6106   0.2769   13.239   1.9924   14.664   2.8408   11.860   2.7952   3.8043   0.3734   3.4168   0.4090 0.3875256 0.5538164 
1 1 1   14   11    3 o   4.1321   0.3240   17.517   2.4537   17.700   2.9439   17.100   4.4406   4.1836   0.3518   4.0805   0.5441 0.1030736 0.6479629 
1 1 1   14   11    4 o   4.2752   0.2505   18.476   2.1390   17.181   2.9955   19.823   3.0555   4.1212   0.3634   4.4292   0.3449 -0.3080254 0.5010533 
1 1 1   14   11    5 o   1.9104   0.5488   3.8339   2.2076   3.8339   2.2076   0.0000   0.0000   1.9104   0.5488  ?   ?       ?      ? 
1 1 1   14   11    6 o   4.5843   0.3331   22.011   2.6649   20.200   5.1321   22.679   3.1182   4.4290   0.5794   4.7396   0.3289 -0.3105812 0.6662385 
1 1 1   14   11    7 o   3.6897   0.3688   13.796   2.7212   13.796   2.7212   0.0000   0.0000   3.6897   0.3688  ?   ?       ?      ? 
1 1 1   14   11    8 o   3.3485   0.3566   12.472   2.1607   14.967   2.8001   8.8000   3.3970   3.8402   0.3646   2.8568   0.6129 0.9833279 0.7131428 
1 1 1   14   11    9 o   5.1098   0.2274   26.558   2.3109   27.708   3.1495   25.218   3.4013   5.2342   0.3009   4.9855   0.3411 0.2487383 0.4548409 
1 1 1   14   11   10 o   3.3516   0.5371   13.224   3.5003   15.510   4.3452   9.0000   5.9075   3.8588   0.5630   2.8444   0.9147 1.014426 1.074139 
1 1 1   14   11   11 o   2.8976   1.0747   8.6000   8.2859   8.6000   8.2859   0.0000   0.0000   2.8976   1.0747  ?   ?       ?      ? 
1 1 1   14   11   12 o   2.6989   0.6977   6.7531   4.5620   9.3000   8.4348   5.7000   5.4238   2.9811   1.0879   2.4166   0.8738 0.5644825 1.395413 
1 1 1   14   11   13 o   2.0074   0.9049  -2.4000   7.6757  -2.4000   7.6757   0.0000   0.0000   2.0074   0.9049  ?   ?       ?      ? 
1 1 1   14   11   15 o   3.9172   0.5413   17.048   4.1286   11.965   5.7313   22.531   5.9525   3.2265   0.8688   4.6079   0.6459 -1.381348 1.082601 
1 1 1   14   11   16 f   1.9159   0.5944   0.2186   4.3551   1.3000   6.4972  -0.6636   5.8686   2.0279   0.8760   1.8038   0.8038 0.2241759 1.188894 
1 1 1   14   11   17 o   1.9982   0.7408   4.2685   3.9361   0.0000   0.0000   4.2685   3.9361  ?   ?    1.9982   0.7408      ?      ? 
1 1 1   14   11   18 o   2.7394   0.6152   7.7633   4.7702  -1.9000   6.5519   18.663   6.9584   1.7352   0.8023   3.7436   0.9328 -2.008419 1.230335 
1 1 1   14   11   19 f   2.9134   0.6794   10.748   4.8742   17.300   7.3710   5.6573   6.4977   3.5408   0.9980   2.2860   0.9221 1.254868 1.358739 
1 1 1   14   11   20 o   1.9446   0.5505   3.7624   2.3954   2.2000   8.0666   3.9135   2.5086   2.0491   0.9253   1.8401   0.5965 0.2090238 1.100944 
1 1 1   14   12    0 f   2.6210   0.8289   5.1000   3.2700   5.1000   3.2700   0.0000   0.0000   2.6210   0.8289   2.6210   0.8289 -0.000000 0.000000 
1 1 1   14   12    1 o   2.6839   0.3514   7.4906   1.8269   9.5663   2.6601   5.6375   2.5134   3.0682   0.4335   2.2996   0.5532 0.7686505 0.7028398 
1 1 1   14   12    2 o   3.6749   0.2966   13.795   2.1350   10.454   2.9649   17.392   3.0768   3.2038   0.4627   4.1459   0.3711 -0.9420812 0.5931181 
1 1 1   14   12    3 o   5.4877   0.2308   30.457   2.5280   31.754   3.5124   29.062   3.6414   5.6113   0.3130   5.3642   0.3394 0.2470818 0.4616958 
1 1 1   14   12    4 o   5.6049   0.2605   32.124   2.8174   33.120   3.5785   30.500   4.5698   5.7299   0.3123   5.4799   0.4170 0.2499800 0.5209228 
1 1 1   14   12    5 o   5.6242   0.2950   32.940   2.9626   30.400   5.5165   33.969   3.5120   5.4459   0.5065   5.8025   0.3026 -0.3565755 0.5900103 
1 1 1   14   12    6 o   3.2980   0.3093   10.873   2.0149   13.577   3.0890   8.8716   2.6582   3.6496   0.4232   2.9464   0.4511 0.7032268 0.6185269 
1 1 1   14   12    7 o   2.4165   0.8293   6.0000   4.8368   0.0000   0.0000   6.0000   4.8368  ?   ?    2.4165   0.8293      ?      ? 
1 1 1   14   12    8 o   3.6256   0.2639   13.190   1.8926   10.753   2.5294   16.290   2.8530   3.2476   0.3894   4.0035   0.3563 -0.7558942 0.5278289 
1 1 1   14   12    9 o   7.1469   0.2479   53.070   3.3641   47.908   5.5739   56.027   4.2192   6.8477   0.4070   7.4461   0.2833 -0.5984139 0.4958948 
1 1 1   14   12   10 o   4.8699   0.4454   25.107   4.1315   25.614   5.1572   24.200   6.9029   4.9768   0.5181   4.7629   0.7246 0.2138348 0.8908240 
1 1 1   14   12   11 o   3.4903   0.6915   14.774   5.3756   7.5000   8.6797   19.300   6.8468   2.8294   1.0886   4.1513   0.8532 -1.321917 1.383080 
1 1 1   14   12   12 o   2.6686   0.7145   5.5318   5.2205   10.700   8.4986   2.4000   6.6158   3.1300   1.0979   2.2072   0.9149 0.9227982 1.429092 
1 1 1   14   12   13 o   2.6110   0.9721   6.5000   6.7920   0.0000   0.0000   6.5000   6.7920  ?   ?    2.6110   0.9721      ?      ? 
1 1 1   14   12   14 o   2.8403   1.0786   8.1000   8.4513   8.1000   8.4513   0.0000   0.0000   2.8403   1.0786  ?   ?       ?      ? 
1 1 1   14   12   15 o   3.0768   0.6979   10.744   4.9660   15.900   7.6571   7.0000   6.5242   3.5856   1.0195   2.5680   0.9534 1.017576 1.395828 
1 1 1   14   12   16 o   2.3699   0.6539   6.2147   4.5803   8.3215   5.1342  -2.0000   10.138   2.6063   0.8539   2.1335   0.9905 0.4727666 1.307743 
1 1 1   14   12   17 o   2.2792   0.6307   3.0500   5.0369   12.700   7.1233  -6.6000   7.1233   2.9803   1.0066   1.5782   0.7603 1.402149 1.261425 
1 1 1   14   12   18 f   1.7186   0.5394   0.1575   3.7211  -1.5729   5.7503   1.4042   4.8808   1.6650   0.7632   1.7722   0.7624 -0.1071619 1.078734 
1 1 1   14   12   19 o   2.7069   0.5998   9.7712   3.6837   7.9169   5.4422   11.339   5.0042   2.4593   0.8770   2.9546   0.8186 -0.4952765 1.199666 
1 1 1   14   13    0 o   6.2853   0.3247   40.411   4.0234   38.800   5.4760   42.300   5.9310   6.1505   0.4507   6.4202   0.4676 -0.000000 0.000000 
1 1 1   14   13    1 o   7.9345   0.2775   63.434   4.4036   0.0000   0.0000   63.434   4.4036  ?   ?    7.9345   0.2775      ?      ? 
1 1 1   14   13    2 o   6.3260   0.2184   40.406   2.7623   40.425   3.9477   40.388   3.8666   6.3268   0.3120   6.3251   0.3057 0.1639366E-02 0.4367567 
1 1 1   14   13    3 o   2.2328   0.4595   4.7414   2.0214   7.1000   3.8044   3.8135   2.3861   2.5569   0.7157   1.9088   0.5765 0.6481048 0.9189977 
1 1 1   14   13    4 o   4.3672   0.3641   19.273   3.0900   26.600   4.7013   13.700   4.0999   5.0972   0.4612   3.6372   0.5636 1.459953 0.7282320 
1 1 1   14   13    5 o   3.9314   0.4185   17.221   2.7960   18.435   3.3262   14.300   5.1615   4.2547   0.3909   3.6082   0.7401 0.6464610 0.8369673 
1 1 1   14   13    6 o   7.5309   0.2068   57.346   3.1137   55.654   4.4065   59.033   4.4003   7.4186   0.2970   7.6431   0.2879 -0.2244782 0.4136023 
1 1 1   14   13    7 o   7.7814   0.2034   61.119   3.1611   65.369   4.5582   57.181   4.3876   8.0429   0.2834   7.5199   0.2917 0.5229206 0.4067007 
1 1 1   14   13    8 f   6.2564   0.2920   39.850   3.3527   40.400   6.1103   39.613   4.0103   6.2604   0.4880   6.2524   0.3207 0.8023262E-02 0.5839574 
1 1 1   14   13    9 o   1.6949   0.4196   2.9582   1.7293   3.9187   1.8464  -3.9000   4.9338   1.9152   0.4823   1.4745   0.6867 0.4406788 0.8391489 
1 1 1   14   13   10 o   4.6204   0.4206   22.301   3.8782   20.958   5.5316   23.600   5.4387   4.4758   0.6180   4.7650   0.5707 -0.2892394 0.8411629 
1 1 1   14   13   11 o   4.3855   0.5699   22.869   4.4276   26.256   5.4234   16.100   7.6667   5.0398   0.5381   3.7312   1.0049 1.308642 1.139890 
1 1 1   14   13   12 o   3.0843   1.1308  10.0000   9.1287  10.0000   9.1287   0.0000   0.0000   3.0843   1.1308  ?   ?       ?      ? 
1 1 1   14   13   13 o   3.9636   0.7391   18.944   5.9472   16.600   9.2427   20.600   7.7692   3.7040   1.1379   4.2232   0.9436 -0.5191638 1.478234 
1 1 1   14   13   14 o   2.2934   0.6188   4.3955   4.2198   7.9000   5.7167   0.2000   6.2549   2.6497   0.9017   1.9371   0.8478 0.7126137 1.237668 
1 1 1   14   13   15 f   1.9387   0.8213   2.0418   5.5130   2.0418   5.5130   0.0000   0.0000   1.9387   0.8213  ?   ?       ?      ? 
1 1 1   14   13   17 o   2.2638   0.6319   5.6585   4.1911   6.4716   5.1700   4.1000   7.1578   2.3287   0.8514   2.1990   0.9340 0.1296904 1.263836 
1 1 1   14   13   18 o   1.8160   0.7401   2.7283   4.2351   0.0000   0.0000   2.7283   4.2351  ?   ?    1.8160   0.7401      ?      ? 
1 1 1   14   13   19 o   2.2019   0.6111   6.0360   3.9683   7.0488   5.0113   4.3331   6.4980   2.3178   0.8397   2.0860   0.8880 0.2318566 1.222145 
1 1 1   14   14    1 o   6.5986   0.2242   44.046   2.9515   44.532   4.3351   43.627   4.0298   6.6299   0.3269   6.5673   0.3068 0.6262302E-01 0.4483505 
1 1 1   14   14    2 o   3.7705   0.3992   15.642   2.7263   17.281   3.4237   12.800   4.5070   4.1130   0.4162   3.4280   0.6814 0.6849947 0.7984354 
1 1 1   14   14    3 o   10.113   0.1851  103.085   3.7374  104.488   5.4532  101.842   5.1324   10.176   0.2680   10.050   0.2553 0.1255255 0.3701341 
1 1 1   14   14    4 o   5.0411   0.2554   25.802   2.5726   27.161   3.7218   24.558   3.5600   5.1683   0.3601   4.9139   0.3622 0.2543592 0.5107434 
1 1 1   14   14    5 o   4.3966   0.4562   22.862   3.4815   12.900   5.4108   29.900   4.5481   3.3875   0.8097   5.4056   0.4207 -2.018153 0.9124212 
1 1 1   14   14    7 o   5.0397   0.3457   25.784   3.4843   0.0000   0.0000   25.784   3.4843  ?   ?    5.0397   0.3457      ?      ? 
1 1 1   14   14    8 o   9.6563   0.1871   94.075   3.6111   94.998   5.0422   93.102   5.1740   9.7064   0.2597   9.6061   0.2693 0.1003342 0.3741529 
1 1 1   14   14    9 o   7.4772   0.2919   55.893   3.8368   59.500   7.5925   54.656   4.4463   7.6015   0.4994   7.3530   0.3023 0.2484589 0.5838003 
1 1 1   14   14   10 o   5.0858   0.4560   26.096   4.5463   20.677   5.8443   34.400   7.2348   4.4371   0.6586   5.7345   0.6308 -1.297330 0.9119484 
1 1 1   14   14   12 o   3.6009   0.5498   14.631   3.9189   17.591   5.3485   11.200   5.7585   4.0733   0.6565   3.1285   0.8822 0.9448328 1.099695 
1 1 1   14   14   13 o   3.1563   0.9986   12.000   7.0616   0.0000   0.0000   12.000   7.0616  ?   ?    3.1563   0.9986      ?      ? 
1 1 1   14   14   14 o   2.0792   0.6742  -1.1675   6.0647  -1.9000   10.492  -0.8000   7.4321   2.1990   1.0162   1.9594   0.8862 0.2396827 1.348325 
1 1 1   14   14   15 o   2.0611   0.5765   3.4504   4.0873   7.7921   5.0822  -4.5000   6.8772   2.4796   0.8501   1.6425   0.7790 0.8371118 1.153087 
1 1 1   14   14   17 o   2.9822   0.6228   11.604   4.7996   19.300   6.5035   2.4000   7.1126   3.9002   0.8571   2.0642   0.9037 1.835959 1.245562 
1 1 1   14   14   18 o   2.6390   0.6839   9.6577   4.4398   11.300   8.3918   9.0194   5.2321   2.7009   1.0615   2.5772   0.8627 0.1236379 1.367825 
1 1 1   14   15    0 o   2.0109   0.5849   16.872   3.5912   19.700   4.6748   12.800   5.6096   0.0000   0.5742   4.0218   1.0193 -0.000000 0.000000 
1 1 1   14   15    1 o   4.6419   0.3263   21.523   2.9380   19.746   3.6690   24.700   4.9050   4.3937   0.4175   4.8901   0.5015 -0.4963164 0.6525751 
1 1 1   14   15    2 f   3.4886   0.3813   12.774   2.5438   16.316   3.7262   9.6818   3.4812   3.9831   0.4677   2.9941   0.6022 0.9890234 0.7625229 
1 1 1   14   15    3 o   2.2860   0.6358   5.6689   3.0128   5.6689   3.0128   0.0000   0.0000   2.2860   0.6358  ?   ?       ?      ? 
1 1 1   14   15    4 o   4.1189   0.2926   17.358   2.4052   18.717   3.4064   16.007   3.3964   4.2833   0.3976   3.9546   0.4294 0.3286681 0.5852577 
1 1 1   14   15    5 o   3.5106   0.3362   12.532   2.3319   13.578   3.6433   11.805   3.0350   3.6278   0.5021   3.3935   0.4472 0.2342863 0.6723992 
1 1 1   14   15    6 f   8.9484   0.2528   76.896   4.1181   71.200   4.8240   92.200   7.9073   8.3955   0.2873   9.5014   0.4161 -1.105898 0.5056577 
1 1 1   14   15    7 o   2.9820   0.4895   11.752   2.6653   4.3000   5.8295   13.721   2.9969   2.2964   0.8897   3.6677   0.4086 -1.371304 0.9790267 
1 1 1   14   15    8 f   4.2381   0.4694   19.855   3.0668   20.385   3.4579   17.900   6.6384   4.4762   0.3863   4.0000   0.8557 0.4762809 0.9388293 
1 1 1   14   15   10 o   4.3783   0.5951   22.012   5.1173   35.200   7.3646   9.7000   7.1156   5.7889   0.6361   2.9677   1.0060 2.821270 1.190233 
1 1 1   14   15   11 o   2.3860   0.5215   5.4529   2.2601   7.5460   5.3585   5.0000   2.4927   2.6248   0.8729   2.1472   0.5707 0.4775784 1.042913 
1 1 1   14   15   12 o   2.9910   0.6590   11.028   4.3755   12.474   5.1950   7.5000   8.1167   3.2840   0.7986   2.6980   1.0486 0.5860450 1.318083 
1 1 1   14   15   13 o   1.8169   0.8225  -1.1000   6.4192   0.0000   0.0000  -1.1000   6.4192  ?   ?    1.8169   0.8225      ?      ? 
1 1 1   14   15   14 f   1.9487   0.8885  -0.1000   7.6593   0.0000   0.0000  -0.1000   7.6593  ?   ?    1.9487   0.8885      ?      ? 
1 1 1   14   15   16 o   2.3667   0.9732   6.1000   7.4049   0.0000   0.0000   6.1000   7.4049  ?   ?    2.3667   0.9732      ?      ? 
1 1 1   14   15   17 o   2.2168   0.8753   5.9166   5.7321   5.9166   5.7321   0.0000   0.0000   2.2168   0.8753  ?   ?       ?      ? 
1 1 1   14   16    0 o   9.4164   0.3084   91.155   5.6763   95.700   7.4840   85.000   8.7098   9.7151   0.3866   9.1176   0.4807 -0.000000 0.000000 
1 1 1   14   16    1 o   4.3916   0.3165   20.656   2.6355   26.529   3.6089   13.944   3.8579   5.1113   0.3530   3.6719   0.5253 1.439416 0.6329227 
1 1 1   14   16    2 o   6.8124   0.2381   46.991   3.2418   45.406   4.4761   48.739   4.7014   6.6924   0.3344   6.9324   0.3391 -0.2399936 0.4762527 
1 1 1   14   16    3 o   3.2170   0.5587   12.047   3.8382   16.100   4.9941   6.2000   5.9989   3.9165   0.6376   2.5176   0.9177 1.398935 1.117421 
1 1 1   14   16    4 o   4.7090   0.2892   22.600   2.7213   23.889   3.9078   21.387   3.7917   4.8404   0.4037   4.5776   0.4142 0.2628260 0.5783346 
1 1 1   14   16    5 o   5.2569   0.2694   28.096   2.8263   27.893   3.8644   28.330   4.1441   5.2393   0.3688   5.2745   0.3928 -0.3522921E-01 0.5388208 
1 1 1   14   16    6 o   6.5220   0.2778   43.123   3.5068   42.605   4.4232   44.000   5.7538   6.4836   0.3411   6.5604   0.4385 -0.7677317E-01 0.5555677 
1 1 1   14   16    7 o   3.2026   0.4088   11.160   2.4728   12.453   3.2199   9.3000   3.8608   3.4859   0.4618   2.9193   0.6748 0.5666273 0.8176874 
1 1 1   14   16    8 o   8.3774   0.2626   68.235   4.0836   79.800   7.5311   63.419   4.8600   8.8363   0.4261   7.9185   0.3069 0.9177771 0.5251399 
1 1 1   14   16    9 o   4.7362   0.3630   21.960   3.1728   26.600   5.9460   20.113   3.7515   5.0408   0.5898   4.4316   0.4233 0.6091762 0.7259551 
1 1 1   14   16   10 o   3.2729   0.6894   12.553   5.0066   16.600   7.1687   8.7000   6.9954   3.7422   0.9547   2.8035   0.9948 0.9386716 1.378836 
1 1 1   14   16   11 o   2.7358   0.6784   7.2342   4.7992   2.6000   6.1585   14.400   7.6581   2.0951   0.8767   3.3765   1.0355 -1.281326 1.356813 
1 1 1   14   16   12 o   2.2838   0.6363   5.1818   4.1026   4.4408   5.0622   6.6000   7.0033   2.1196   0.8269   2.4479   0.9672 -0.3282325 1.272527 
1 1 1   14   16   13 o   1.7459   0.7918  -0.5000   5.9798   0.0000   0.0000  -0.5000   5.9798  ?   ?    1.7459   0.7918      ?      ? 
1 1 1   14   16   14 o   2.0381   0.6300  -0.5119   5.0765  -6.4000   6.5871   8.1000   7.9663   1.5291   0.7353   2.5470   1.0232 -1.017887 1.259992 
1 1 1   14   16   15 f   2.0373   0.8742   2.8000   6.3875   0.0000   0.0000   2.8000   6.3875  ?   ?    2.0373   0.8742      ?      ? 
1 1 1   14   16   16 o   3.1879   0.8537   17.929   7.3787   19.800   11.718   16.700   9.4983   3.2321   1.2588   3.1438   1.1534 0.8823156E-01 1.707330 
1 1 1   14   17    0 o   8.9981   0.3138   82.238   5.5983   79.600   7.5820   85.400   8.3011   8.8434   0.4310   9.1528   0.4561 -0.000000 0.000000 
1 1 1   14   17    1 o   4.3534   0.4356   21.426   3.3694   15.600   5.5083   24.910   4.2591   3.7690   0.7570   4.9378   0.4313 -1.168789 0.8712480 
1 1 1   14   17    2 o   6.8088   0.3458   47.003   4.7095   47.003   4.7095   0.0000   0.0000   6.8088   0.3458  ?   ?       ?      ? 
1 1 1   14   17    3 f   5.1393   0.3396   27.101   3.4199   27.035   4.4180   27.200   5.4022   5.1449   0.4294   5.1337   0.5261 0.1120663E-01 0.6791014 
1 1 1   14   17    4 o   3.8052   0.4223   14.645   3.0938   16.700   5.2563   13.556   3.8270   3.9870   0.6592   3.6235   0.5281 0.3634822 0.8446229 
1 1 1   14   17    5 o   3.8578   0.3623   15.943   2.6280   19.699   3.6289   11.801   3.8110   4.3941   0.4129   3.3215   0.5955 1.072595 0.7246944 
1 1 1   14   17    6 o   2.4419   0.5430   6.2089   2.6284   6.2000   5.6649   6.2114   2.9672   2.4919   0.8941   2.3919   0.6164 0.9997964E-01 1.085952 
1 1 1   14   17    7 o   3.9756   0.5548   18.939   3.3530   19.911   3.7261   14.800   7.6873   4.4091   0.4225   3.5422   1.0260 0.8668413 1.109574 
1 1 1   14   17    8 o   3.3662   0.5379   11.846   3.6212   0.0000   0.0000   11.846   3.6212  ?   ?    3.3662   0.5379      ?      ? 
1 1 1   14   17    9 o   3.7483   0.4986   13.793   3.2501   19.900   6.6221   11.855   3.7303   4.1499   0.8269   3.3467   0.5573 0.8032808 0.9971678 
1 1 1   14   17   10 o   3.4793   0.5313   13.930   3.3875   14.000   6.1850   13.900   4.0488   3.3645   0.9011   3.5942   0.5632 -0.2296419 1.062652 
1 1 1   14   17   11 o   2.6680   0.6109   8.2000   3.1897   0.0000   0.0000   8.2000   3.1897  ?   ?    2.6680   0.6109      ?      ? 
1 1 1   14   17   12 o   2.8638   0.5452   8.6420   2.7780   14.235   5.9468   7.0807   3.1419   3.2805   0.8857   2.4471   0.6361 0.8334031 1.090424 
1 1 1   14   17   13 o   1.8513   0.8123   1.1234   5.7739   1.1234   5.7739   0.0000   0.0000   1.8513   0.8123  ?   ?       ?      ? 
1 1 1   14   17   15 o   1.6089   0.5381  -3.4669   4.5521  -2.4029   5.9246  -5.0000   7.1120   1.5997   0.7475   1.6182   0.7743 -0.1848876E-01 1.076261 
1 1 1   14   18    0 o   3.4590   0.6949   10.052   3.9950   14.100   5.3385   4.9000   6.0226   4.1978   0.9134   2.7202   1.0474 -0.000000 0.000000 
1 1 1   14   18    1 o   6.0469   0.2663   37.170   3.2057   37.618   4.7776   36.803   4.3235   6.0753   0.3932   6.0185   0.3592 0.5676508E-01 0.5325603 
1 1 1   14   18    2 o   7.8399   0.2429   62.400   3.8063   61.875   5.4758   62.890   5.2947   7.8056   0.3508   7.8743   0.3362 -0.6869602E-01 0.4858637 
1 1 1   14   18    3 o   3.6692   0.4310   14.257   2.9918   14.109   3.7955   14.500   4.8618   3.6933   0.5138   3.6452   0.6922 0.4813576E-01 0.8620643 
1 1 1   14   18    4 o   6.3029   0.4112   41.948   5.0275   43.200   6.4435   40.000   8.0378   6.4617   0.4986   6.1441   0.6541 0.3176537 0.8224691 
1 1 1   14   18    5 o   4.5017   0.3481   20.803   3.1086   19.479   4.0975   22.600   4.7716   4.3409   0.4720   4.6625   0.5117 -0.3215632 0.6961204 
1 1 1   14   18    6 o   3.3962   0.5644   14.803   3.3436   16.279   3.7385   8.9000   7.4741   3.9616   0.4718   2.8309   1.0255 1.130651 1.128814 
1 1 1   14   18    7 f   1.8310   0.5017   2.5418   2.8443  -3.9000   5.6833   4.6944   3.2853   1.5760   0.7350   2.0860   0.6830 -0.5099703 1.003350 
1 1 1   14   18    8 f   4.3604   0.6495   23.359   5.2193   23.900   6.3212   22.200   9.2519   4.6426   0.6808   4.0781   1.1063 0.5645061 1.298961 
1 1 1   14   18    9 o   2.2864   0.9476   4.9000   7.0957   4.9000   7.0957   0.0000   0.0000   2.2864   0.9476  ?   ?       ?      ? 
1 1 1   14   18   10 o   3.5365   0.9597   17.100   6.9615   17.100   6.9615   0.0000   0.0000   3.5365   0.9597  ?   ?       ?      ? 
1 1 1   14   18   11 o   2.4272   0.6077   7.4030   3.5268   5.8000   7.2498   7.9000   4.0367   2.3198   0.9593   2.5345   0.7462 -0.2146943 1.215341 
1 1 1   14   18   12 o   2.3898   0.7178   5.6305   5.8714   5.4000   7.4820   6.0000   9.4727   2.3220   0.9686   2.4576   1.0597 -0.1355352 1.435609 
1 1 1   14   18   13 o   3.3460   0.7411   16.585   5.3585   16.996   6.1555   15.300   10.889   3.6327   0.8605   3.0593   1.2069 0.5734065 1.482277 
1 1 1   14   18   14 o   2.8521   1.0289   12.500   7.5125   12.500   7.5125   0.0000   0.0000   2.8521   1.0289  ?   ?       ?      ? 
1 1 1   14   19    0 o   7.3615   0.3862   57.163   5.4071   74.400   7.7603   40.900   7.5380   8.5143   0.4588   6.2088   0.6213 -0.000000 0.000000 
1 1 1   14   19    1 o   1.6880   0.5273  -1.8640   2.8474  -3.2709   3.1872   3.7000   6.3383   1.1350   0.5359   2.2410   0.9083 -1.106066 1.054635 
1 1 1   14   19    2 o   6.8188   0.3183   48.424   4.0486   47.400   7.0898   48.919   4.9318   6.7209   0.5274   6.9167   0.3565 -0.1957526 0.6366313 
1 1 1   14   19    3 o   2.2416   0.5263   5.4397   2.7512   5.1374   3.7645   5.7862   4.0306   2.1856   0.7318   2.2975   0.7567 -0.1119170 1.052681 
1 1 1   14   19    4 o   2.1116   0.5265   4.6802   2.8539   2.4000   4.6831   6.0272   3.5995   1.9066   0.7778   2.3166   0.7098 -0.4099995 1.052990 
1 1 1   14   19    5 o   2.8086   0.4733   9.5615   2.7901   12.561   3.5922   5.0000   4.4298   3.4388   0.5223   2.1785   0.7894 1.260322 0.9465570 
1 1 1   14   19    6 o   2.7971   0.6803   9.0820   3.7693   0.0000   0.0000   9.0820   3.7693  ?   ?    2.7971   0.6803      ?      ? 
1 1 1   14   19    8 o   2.4781   0.6965   7.6542   5.3105   9.9000   6.9956   4.6000   8.1581   2.6883   0.9893   2.2679   0.9806 0.4203439 1.392957 
1 1 1   14   19    9 o   2.4997   0.5805   8.3236   3.8496   1.3000   6.9695   11.407   4.6180   1.9656   0.8759   3.0338   0.7621 -1.068228 1.161046 
1 1 1   14   19   10 o   2.8086   0.6438   9.2441   3.6758   13.200   7.5513   8.0157   4.2080   3.0600   1.0363   2.5571   0.7641 0.5028584 1.287563 
1 1 1   14   19   11 o   3.0073   1.1164   13.400   8.9452   0.0000   0.0000   13.400   8.9452  ?   ?    3.0073   1.1164      ?      ? 
1 1 1   14   19   12 o   3.3800   1.2257   20.000   10.681   0.0000   0.0000   20.000   10.681  ?   ?    3.3800   1.2257      ?      ? 
1 1 1   14   19   13 o   2.4721   0.7301   8.6016   5.9021   8.8000   7.2140   8.2000   10.265   2.4849   0.9817   2.4594   1.0810 0.2549648E-01 1.460257 
1 1 1   14   20    0 o   2.6436   1.0220   5.2000   5.7648   0.0000   0.0000   5.2000   5.7648   2.6436   1.0220   2.6436   1.0220 -0.000000 0.000000 
1 1 1   14   20    1 o   2.9720   0.8512   11.000   5.3182   11.000   5.3182   0.0000   0.0000   2.9720   0.8512  ?   ?       ?      ? 
1 1 1   14   20    2 o   3.4173   0.6322   14.509   4.2897   16.900   6.8957   13.000   5.4789   3.6036   0.9451   3.2311   0.8400 0.3725359 1.264459 
1 1 1   14   20    3 o   2.1920   0.5600   5.0423   3.1159   7.7000   5.0419   3.4000   3.9634   2.4959   0.8468   1.8882   0.7330 0.6076915 1.120016 
1 1 1   14   20    4 o   1.5534   0.4671   0.8005   2.5582  -0.3973   3.4736   2.2203   3.7817   1.3922   0.6195   1.7146   0.6991 -0.3223785 0.9341221 
1 1 1   14   20    5 f   2.1272   0.5146   5.2186   2.7271   3.3431   3.8920   7.0276   3.8224   1.8560   0.7248   2.3984   0.7308 -0.5424372 1.029283 
1 1 1   14   20    6 o   1.9979   0.8283   3.5000   5.4242   3.5000   5.4242   0.0000   0.0000   1.9979   0.8283  ?   ?       ?      ? 
1 1 1   14   20    7 o   2.1999   0.6144   4.8602   4.0607   7.7000   6.0274   2.5000   5.4949   2.4734   0.9168   1.9265   0.8183 0.5468811 1.228859 
1 1 1   14   20    8 o   1.9259   0.5837   2.1920   3.7002   2.8000   6.9572   1.9522   4.3693   2.0900   0.9046   1.7617   0.7379 0.3282976 1.167443 
1 1 1   14   20    9 o   1.8517   0.5258   1.7058   3.5423  -6.7000   6.0586   6.0719   4.3664   1.4442   0.6971   2.2591   0.7872 -0.8148651 1.051532 
1 1 1   14   20   10 o   2.0460   0.5959   3.8785   3.6548   4.4000   6.8936   3.6746   4.3105   2.1684   0.9185   1.9237   0.7592 0.2447147 1.191706 
1 1 1   14   20   11 o   2.0152   0.9016   2.3000   7.4627   2.3000   7.4627   0.0000   0.0000   2.0152   0.9016  ?   ?       ?      ? 
1 1 1   14   21    0 o   5.5972   0.7515   27.700   6.8525   27.700   6.8525   0.0000   0.0000   5.5972   0.7515   5.5972   0.7515 -0.000000 0.000000 
1 1 1   14   21    1 o   1.7658   0.7609   1.5000   4.8781   0.0000   0.0000   1.5000   4.8781  ?   ?    1.7658   0.7609      ?      ? 
1 1 1   14   21    2 o   3.2636   0.5462   13.229   3.4071   13.408   4.2327   12.900   5.7420   3.3912   0.6477   3.1361   0.8797 0.2551374 1.092454 
1 1 1   14   21    3 o   2.7629   0.7681   9.4544   4.3979   0.0000   0.0000   9.4544   4.3979  ?   ?    2.7629   0.7681      ?      ? 
1 1 1   14   21    4 o   1.9105   0.5636   2.8531   3.4446   4.0805   3.9101  -1.4000   7.2789   1.9666   0.7365   1.8544   0.8532 0.1122321 1.127113 
1 1 1   14   21    5 o   3.4883   0.5711   12.715   3.4720   10.148   3.9626   21.200   7.2037   2.9247   0.6888   4.0520   0.9110 -1.127334 1.142130 
1 1 1   14   21    6 o   3.0958   0.8182   12.047   5.1424   0.0000   0.0000   12.047   5.1424  ?   ?    3.0958   0.8182      ?      ? 
1 1 1   14   21    7 o   3.2077   0.7355   14.786   5.3230   14.600   6.7223   15.100   8.7158   3.2602   0.9638   3.1552   1.1114 0.1049416 1.471100 
1 1 1   14   21    8 o   3.5378   0.7011   15.098   4.7853   0.0000   0.0000   15.098   4.7853  ?   ?    3.5378   0.7011      ?      ? 
1 1 1   14   21    9 o   3.2533   1.0382   16.300   7.6210   16.300   7.6210   0.0000   0.0000   3.2533   1.0382  ?   ?       ?      ? 
1 1 1   14   21   10 o   2.9929   0.6718   11.974   4.4033   18.500   7.5431   8.6000   5.4233   3.4903   1.0179   2.4956   0.8769 0.9946978 1.343505 
1 1 1   14   22    0 o   2.3112   0.9430   3.6000   5.3393   3.6000   5.3393   0.0000   0.0000   2.3112   0.9430   2.3112   0.9430 -0.000000 0.000000 
1 1 1   14   22    1 o   5.3136   0.3754   28.977   3.7961   25.100   4.5961   37.300   6.7336   4.8334   0.4755   5.7938   0.5811 -0.9604502 0.7508208 
1 1 1   14   22    2 o   2.3825   0.6216   6.2412   4.4439   11.300   5.9585  -0.1000   6.6711   2.9090   0.9169   1.8559   0.8395 1.053106 1.243155 
1 1 1   14   22    3 o   3.3830   0.5608   15.097   3.8726   10.100   6.1590   18.364   4.9803   2.7373   0.9359   4.0287   0.6181 -1.291403 1.121581 
1 1 1   14   22    4 o   2.6385   0.6291   9.0509   4.9231   15.300   6.1802  -1.8000   8.1437   3.3854   0.8980   1.8915   0.8813 1.493946 1.258244 
1 1 1   14   22    5 o   2.8182   0.7252   11.568   5.3440   8.8000   7.2311   14.900   7.9326   2.5278   0.9877   3.1086   1.0621 -0.5808604 1.450403 
1 1 1   14   22    6 o   3.1425   0.7256   15.296   5.2864   14.000   8.5450   16.100   6.7286   2.9361   1.0909   3.3489   0.9569 -0.4127800 1.451123 
1 1 1   14   22    7 o   2.1579   0.6462   4.2372   4.8319   8.9000   7.5484   1.0000   6.2894   2.4879   0.9972   1.8280   0.8220 0.6598818 1.292359 
1 1 1   14   23    0 f   3.2519   1.1357   9.4000   6.3657   0.0000   0.0000   9.4000   6.3657   3.2519   1.1357   3.2519   1.1357 -0.000000 0.000000 
1 1 1   14   23    1 o   2.5604   0.5759   9.3676   3.5199   10.962   4.1001   4.9000   6.8637   2.9719   0.7011   2.1490   0.9137 0.8229289 1.151725 
1 1 1   14   23    2 o   3.1307   0.5392   12.153   3.4966   7.2351   4.6042   18.853   5.3746   2.3491   0.8090   3.9122   0.7132 -1.563121 1.078441 
1 1 1   14   23    3 f   4.6988   0.4752   25.303   4.3749   33.200   7.0095   20.264   5.5995   5.2858   0.6631   4.1118   0.6809 1.173998 0.9503982 
1 1 1   15    0    1 o   2.5479   0.6153   4.7941   2.7778   2.8000   4.1590   6.4000   3.7324   2.1808   0.8573   2.9150   0.8829 -0.000000 0.000000 
1 1 1   15    0    2 f   2.4064   0.6045   3.5985   2.4514   5.9000   4.3670   2.5396   2.9622   2.8320   0.9517   1.9808   0.7457 -0.000000 0.000000 
1 1 1   15    0    3 o   2.3600   0.8521   3.9000   3.6869   0.0000   0.0000   3.9000   3.6869   2.3600   0.8521   2.3600   0.8521 -0.000000 0.000000 
1 1 1   15    0    4 o   2.1328   0.8574   2.6000   4.3071   0.0000   0.0000   2.6000   4.3071   2.1328   0.8574   2.1328   0.8574 -0.000000 0.000000 
1 1 1   15    0    5 o   2.8774   0.9813   6.3000   4.6797   6.3000   4.6797   0.0000   0.0000   2.8774   0.9813   2.8774   0.9813 -0.000000 0.000000 
1 1 1   15    0    7 f   3.1650   1.0329   7.8000   5.0935   7.8000   5.0935   0.0000   0.0000   3.1650   1.0329   3.1650   1.0329 -0.000000 0.000000 
1 1 1   15    0    8 o   1.7608   0.5778  -0.4995   3.5534  -0.7000   4.5914  -0.2000   5.6113   1.6385   0.7667   1.8832   0.8647 -0.000000 0.000000 
1 1 1   15    0    9 o   3.4168   1.0269   8.9000   5.0587   0.0000   0.0000   8.9000   5.0587   3.4168   1.0269   3.4168   1.0269 -0.000000 0.000000 
1 1 1   15    0   10 o   2.3310   0.9275   3.1000   4.9581   0.0000   0.0000   3.1000   4.9581   2.3310   0.9275   2.3310   0.9275 -0.000000 0.000000 
1 1 1   15    0   11 o   2.0515   0.6385   0.7647   3.8903   1.9000   6.1320   0.0000   5.0328   2.2726   0.9706   1.8303   0.8298 -0.000000 0.000000 
1 1 1   15    0   12 o   2.6436   0.9648   4.9000   4.7823   0.0000   0.0000   4.9000   4.7823   2.6436   0.9648   2.6436   0.9648 -0.000000 0.000000 
1 1 1   15    0   13 o   3.2719   1.1099   8.1000   5.9690   0.0000   0.0000   8.1000   5.9690   3.2719   1.1099   3.2719   1.1099 -0.000000 0.000000 
1 1 1   15    0   15 o   1.3408   0.7472  -8.8000   6.7759  -8.8000   6.7759   0.0000   0.0000   1.3408   0.7472   1.3408   0.7472 -0.000000 0.000000 
1 1 1   15    0   16 o   3.9565   0.8014   8.9776   3.4315   18.500   9.0657   7.3852   3.7073   4.8141   1.3517   3.0989   0.8613 -0.000000 0.000000 
1 1 1   15    0   17 o   2.9549   0.7032   7.7623   3.8180   1.3000   8.2522   9.5224   4.3066   2.4207   1.0799   3.4892   0.9009 -0.000000 0.000000 
1 1 1   15    0   18 o   2.8086   1.0328   5.8000   5.5251   0.0000   0.0000   5.8000   5.5251   2.8086   1.0328   2.8086   1.0328 -0.000000 0.000000 
1 1 1   15    0   19 o   2.4262   1.0826   2.7000   8.2977   2.7000   8.2977   0.0000   0.0000   2.4262   1.0826   2.4262   1.0826 -0.000000 0.000000 
1 1 1   15    0   20 o   4.5347   0.7039   14.911   4.0720   25.400   8.1114   11.377   4.7083   5.3664   1.0575   3.7031   0.9293 -0.000000 0.000000 
1 1 1   15    0   21 o   2.5037   0.7519   4.2572   5.1271   1.9000   8.5107   5.6000   6.4236   2.3173   1.0645   2.6901   1.0621 -0.000000 0.000000 
1 1 1   15    0   22 o   2.9617   0.9988   7.4000   4.8193   0.0000   0.0000   7.4000   4.8193   2.9617   0.9988   2.9617   0.9988 -0.000000 0.000000 
1 1 1   15    1    0 o   4.2896   0.4120   17.181   2.7375   16.200   4.8796   17.631   3.3069   4.4549   0.7146   4.1243   0.4102 -0.000000 0.000000 
1 1 1   15    1    1 f   1.9325   0.7437   2.8000   4.0527   2.8000   4.0527   0.0000   0.0000   1.9325   0.7437  ?   ?       ?      ? 
1 1 1   15    1    2 o   2.3335   0.4693   6.0648   2.4955   2.3000   4.0123   8.4399   3.1870   1.8592   0.7329   2.8079   0.5864 -0.9487282 0.9386442 
1 1 1   15    1    3 o   2.4048   0.5990   6.2646   2.8703   6.2646   2.8703   0.0000   0.0000   2.4048   0.5990  ?   ?       ?      ? 
1 1 1   15    1    4 o   3.7989   0.7749   16.200   5.6884   0.0000   0.0000   16.200   5.6884  ?   ?    3.7989   0.7749      ?      ? 
1 1 1   15    1    5 o   1.7692   0.4985   1.0516   3.0268   4.8000   3.9950  -4.0000   4.6377   2.1472   0.7527   1.3911   0.6536 0.7561055 0.9969181 
1 1 1   15    1    6 o   5.5230   0.3508   31.278   3.5735   29.961   4.2609   34.400   6.5612   5.3831   0.3958   5.6629   0.5793 -0.2797914 0.7015976 
1 1 1   15    1    7 o   2.7798   0.5500   8.8784   3.0469   8.5000   5.4818   9.0476   3.6653   2.7146   0.8820   2.8451   0.6574 -0.1305313 1.099989 
1 1 1   15    1    8 o   5.7045   0.3330   31.212   3.6254   26.507   4.3971   41.200   6.4069   5.0901   0.4319   6.3190   0.5070 -1.228931 0.6660132 
1 1 1   15    1    9 f   2.7772   0.5235   7.9768   2.9033   6.4908   3.6598   10.500   4.7688   2.4585   0.7067   3.0960   0.7726 -0.6374938 1.047083 
1 1 1   15    1   10 o   3.3945   0.5422   12.886   3.5094   14.142   4.3058   10.400   6.0573   3.7071   0.5807   3.0819   0.9158 0.6251712 1.084386 
1 1 1   15    1   11 o   4.2618   0.4155   19.900   3.2153   12.282   4.6223   27.043   4.4755   3.3688   0.7085   5.1548   0.4341 -1.786007 0.8309259 
1 1 1   15    1   12 o   4.9536   0.3894   23.743   3.7157   32.100   6.3980   19.489   4.5643   5.5609   0.5753   4.3463   0.5251 1.214574 0.7788689 
1 1 1   15    1   13 o   1.8167   0.8094  -1.3000   5.9457  -1.3000   5.9457   0.0000   0.0000   1.8167   0.8094  ?   ?       ?      ? 
1 1 1   15    1   14 o   2.2408   0.5724   4.6743   3.3652   2.8492   4.7963   6.4439   4.7228   2.0165   0.7993   2.4650   0.8195 -0.4485133 1.144749 
1 1 1   15    1   15 o   4.2968   0.3579   17.710   2.9333   14.917   3.5544   23.674   5.1937   3.8124   0.4662   4.7811   0.5432 -0.9686699 0.7157632 
1 1 1   15    1   16 o   3.5873   0.5048   13.570   3.4406   16.829   5.5156   11.495   4.4021   3.9305   0.7285   3.2442   0.6991 0.6863558 1.009633 
1 1 1   15    1   17 o   3.2399   0.5287   11.273   3.4176   7.3491   4.5219   16.500   5.2192   2.5880   0.7960   3.8919   0.6961 -1.303957 1.057456 
1 1 1   15    1   18 o   2.1222   0.5556   3.5896   3.2820   7.2374   4.9593   0.7470   4.3778   2.5375   0.8396   1.7070   0.7278 0.8304329 1.111156 
1 1 1   15    1   19 o   3.0368   0.6225   12.019   4.0876   9.5000   6.2999   13.850   5.3719   2.7178   0.9457   3.3558   0.8097 -0.6379757 1.244964 
1 1 1   15    1   20 o   2.6468   0.6470   9.3067   4.0661   7.8000   7.8383   9.8615   4.7561   2.5036   1.0117   2.7900   0.8067 -0.2864137 1.293959 
1 1 1   15    1   21 o   2.4532   0.5048   6.9469   3.1978   0.5475   4.7010   12.458   4.3627   1.6691   0.7326   3.2373   0.6946 -1.568205 1.009577 
1 1 1   15    1   22 f   1.9695   0.5836   3.6387   3.8976   2.3000   5.9658   4.6356   5.1481   1.8940   0.8285   2.0449   0.8222 -0.1509190 1.167222 
1 1 1   15    2    0 f   2.0733   0.5311   3.1624   2.1205   1.2000   3.8100   4.0431   2.5523   1.8126   0.7694   2.3340   0.7322 -0.000000 0.000000 
1 1 1   15    2    1 o   1.3590   0.4327  -1.2050   2.1475  -1.4097   2.4845  -0.6000   4.2705   1.1184   0.5084   1.5995   0.7003 -0.4811552 0.8653749 
1 1 1   15    2    2 f   1.6396   0.5871   2.4314   2.4415   2.4314   2.4415   0.0000   0.0000   1.6396   0.5871  ?   ?       ?      ? 
1 1 1   15    2    3 o   4.0541   0.6289   17.300   5.0992   0.0000   0.0000   17.300   5.0992  ?   ?    4.0541   0.6289      ?      ? 
1 1 1   15    2    4 o   1.8485   0.5660   3.6341   2.2888   3.6341   2.2888   0.0000   0.0000   1.8485   0.5660  ?   ?       ?      ? 
1 1 1   15    2    5 o   5.1928   0.2737   27.779   2.8408   27.712   3.9487   27.851   4.0900   5.1889   0.3805   5.1968   0.3935 -0.7846832E-02 0.5473884 
1 1 1   15    2    6 o   2.7707   0.4227   8.4037   2.3350   11.029   3.3944   6.0456   3.2172   3.2258   0.5261   2.3156   0.6617 0.9102015 0.8453417 
1 1 1   15    2    7 o   2.6658   0.6002   8.1040   3.6209   7.1000   5.4452   8.9000   4.8482   2.5454   0.8796   2.7861   0.8170 -0.2407088 1.200486 
1 1 1   15    2    8 o   3.8774   0.4763   16.882   3.1756   14.200   5.8844   17.984   3.7720   3.5626   0.8396   4.1923   0.4499 -0.6296864 0.9525361 
1 1 1   15    2    9 o   4.2721   0.3489   18.944   2.9290   16.641   4.3930   20.788   3.9299   4.0242   0.5458   4.5200   0.4347 -0.4957590 0.6977826 
1 1 1   15    2   10 o   2.8477   0.4734   8.7890   2.8247   4.7969   4.0866   12.441   3.9086   2.2151   0.7622   3.4802   0.5616 -1.265131 0.9467073 
1 1 1   15    2   11 o   3.1172   0.4724   10.266   2.9905   15.935   4.4071   5.4276   4.0713   3.9325   0.5604   2.3018   0.7607 1.630650 0.9447817 
1 1 1   15    2   12 o   2.6710   0.5007   6.7229   2.8458   12.870   4.7135   3.1967   3.5699   3.4316   0.7102   1.9104   0.7061 1.521184 1.001448 
1 1 1   15    2   13 o   3.1909   0.5586   13.544   3.8037   2.5000   7.7349   17.067   4.3684   2.3270   0.9787   4.0548   0.5387 -1.727797 1.117106 
1 1 1   15    2   14 o   2.6110   0.5864   7.9574   3.5634   1.5000   7.4229   9.8912   4.0621   2.2215   0.9475   3.0005   0.6911 -0.7790804 1.172783 
1 1 1   15    2   15 o   2.7006   0.5660   6.8993   3.6408   1.9154   4.8233   13.500   5.5508   1.9250   0.7877   3.4763   0.8129 -1.551343 1.131962 
1 1 1   15    2   16 o   1.8563   0.5014   1.8535   2.5989   0.0541   3.2407   5.0964   4.3506   1.4522   0.6229   2.2604   0.7859 -0.8081603 1.002824 
1 1 1   15    2   17 o   2.4154   0.6302   5.5011   3.6116   5.2000   7.5394   5.5908   4.1144   2.5255   1.0018   2.3053   0.7648 0.2201440 1.260359 
1 1 1   15    2   18 o   2.6746   0.5479   8.4275   3.2054   5.7065   4.9906   10.338   4.1822   2.3287   0.8388   3.0206   0.7051 -0.6919737 1.095771 
1 1 1   15    2   19 o   1.7444   0.7814  -0.2000   5.6226  -0.2000   5.6226   0.0000   0.0000   1.7444   0.7814  ?   ?       ?      ? 
1 1 1   15    2   20 o   1.7412   0.5016   2.3581   2.7591   3.3251   3.4073   0.5164   4.7024   1.8172   0.6861   1.6651   0.7318 0.1520969 1.003117 
1 1 1   15    2   21 o   1.6050   0.7262  -0.7798   4.9965   0.0000   0.0000  -0.7798   4.9965  ?   ?    1.6050   0.7262      ?      ? 
1 1 1   15    2   22 o   1.7382   0.5414   1.2715   3.6532   1.0426   5.4022   1.4644   4.9591   1.7450   0.7748   1.7315   0.7564 0.1352763E-01 1.082796 
1 1 1   15    3    0 o   2.4232   0.6339   4.0370   2.9612   4.3000   3.9510   3.7000   4.4730   2.4659   0.8846   2.3804   0.9083 -0.000000 0.000000 
1 1 1   15    3    1 o   3.9151   0.3006   15.725   2.3365   13.491   3.2888   18.001   3.3200   3.6275   0.4533   4.2027   0.3950 -0.5751636 0.6012459 
1 1 1   15    3    2 o   2.0616   0.6322   4.5160   2.8543   4.5160   2.8543   0.0000   0.0000   2.0616   0.6322  ?   ?       ?      ? 
1 1 1   15    3    3 o   5.0516   0.3186   26.441   2.7834   26.556   3.2217   26.100   5.5273   5.1135   0.3150   4.9897   0.5539 0.1237907 0.6371909 
1 1 1   15    3    4 o   4.4375   0.4071   20.291   3.6126   20.291   3.6126   0.0000   0.0000   4.4375   0.4071  ?   ?       ?      ? 
1 1 1   15    3    5 o   4.8201   0.2522   23.641   2.3846   22.762   3.0625   24.993   3.8001   4.7183   0.3245   4.9219   0.3860 -0.2035160 0.5043340 
1 1 1   15    3    6 o   5.5857   0.3485   34.227   3.4953   29.000   6.2467   36.609   4.2173   5.1965   0.6011   5.9749   0.3529 -0.7783971 0.6970048 
1 1 1   15    3    7 o   3.3984   0.4563   13.226   2.9235   16.311   3.8452   9.0000   4.5007   3.9697   0.4843   2.8270   0.7736 1.142694 0.9126621 
1 1 1   15    3    8 o   5.5882   0.3895   31.737   4.3531   31.737   4.3531   0.0000   0.0000   5.5882   0.3895  ?   ?       ?      ? 
1 1 1   15    3    9 o   2.8612   0.5618   7.7899   3.0726   12.200   5.9002   6.1489   3.5992   3.3208   0.8758   2.4015   0.7039 0.9193552 1.123598 
1 1 1   15    3   10 o   3.0430   0.4660   10.576   2.7326   6.8940   4.4881   12.745   3.4447   2.5523   0.7944   3.5337   0.4874 -0.9814484 0.9320034 
1 1 1   15    3   11 o   2.8238   0.5709   6.8523   3.2452   14.300   6.2060   4.0495   3.8072   3.5779   0.8746   2.0697   0.7340 1.508205 1.141780 
1 1 1   15    3   12 o   2.5596   0.6373   5.7615   3.9714   3.4278   4.9056   10.200   6.7652   2.0988   0.8153   3.0205   0.9797 -0.9217491 1.274576 
1 1 1   15    3   13 o   2.4291   0.5014   5.0585   3.5059  -4.7000   5.3506   12.400   4.6409   1.5024   0.7047   3.3558   0.7134 -1.853453 1.002775 
1 1 1   15    3   14 o   2.8655   0.5876   7.3616   3.7108   15.600   6.3735   3.1366   4.5642   3.7097   0.8735   2.0214   0.7861 1.688275 1.175144 
1 1 1   15    3   15 o   1.6789   0.5265  -1.2452   3.5661   0.7619   4.4839  -4.7000   5.8828   1.7571   0.7424   1.6008   0.7469 0.1563058 1.053094 
1 1 1   15    3   16 f   1.8227   0.5256   1.7830   2.9734  -0.0245   5.1603   2.6813   3.6380   1.7980   0.7787   1.8473   0.7062 -0.4928350E-01 1.051207 
1 1 1   15    3   17 o   2.2817   0.5291   5.4128   2.8091   4.2316   3.8366   6.7778   4.1242   2.0784   0.7368   2.4850   0.7596 -0.4065402 1.058221 
1 1 1   15    3   18 o   2.5083   0.4917   7.3865   2.7931   3.2236   4.3120   10.396   3.6663   1.9561   0.7631   3.0605   0.6202 -1.104386 0.9833922 
1 1 1   15    3   19 o   1.8245   0.5746   1.0775   3.7092  -1.8000   8.2791   1.8001   4.1489   1.9328   0.8965   1.7163   0.7190 0.2165512 1.149234 
1 1 1   15    3   20 o   2.5283   0.5679   7.0920   3.7063   1.5094   5.0889   13.398   5.4087   1.8012   0.7767   3.2554   0.8286 -1.454143 1.135706 
1 1 1   15    3   21 o   3.0934   0.5882   11.616   3.6446   15.800   6.0292   9.2064   4.5752   3.4880   0.8678   2.6988   0.7943 0.7892704 1.176456 
1 1 1   15    3   22 o   2.0230   0.7975   4.6512   4.7509   0.0000   0.0000   4.6512   4.7509  ?   ?    2.0230   0.7975      ?      ? 
1 1 1   15    4    0 f   2.1122   0.4347   16.829   3.1190   14.700   4.3412   19.100   4.4841   4.2245   0.6664   0.0000   0.5584 -0.000000 0.000000 
1 1 1   15    4    1 o   3.8818   0.3019   15.377   2.3315   16.563   3.5227   14.452   3.1102   4.0110   0.4391   3.7526   0.4144 0.2583847 0.6037955 
1 1 1   15    4    2 o   1.9467   0.3968   4.0262   1.6894   2.6000   2.3748   5.4877   2.4039   1.6477   0.5802   2.2457   0.5415 -0.5979960 0.7936321 
1 1 1   15    4    3 f   2.3525   0.4165   6.4131   1.9973   4.1536   3.1824   7.8814   2.5654   1.9939   0.6728   2.7111   0.4912 -0.7171967 0.8330343 
1 1 1   15    4    4 f   2.4513   0.6717   6.8000   3.3910   6.8000   3.3910   0.0000   0.0000   2.4513   0.6717  ?   ?       ?      ? 
1 1 1   15    4    5 o   2.3376   0.4647   5.4921   2.0421   4.6797   2.3616   7.9000   4.0659   2.0595   0.5590   2.6157   0.7426 -0.5562782 0.9294925 
1 1 1   15    4    6 o   3.0443   0.4061   9.9077   2.4155   11.554   3.5375   8.4693   3.3062   3.3169   0.5333   2.7718   0.6127 0.5450816 0.8122489 
1 1 1   15    4    7 f   5.3770   0.2519   28.104   2.6220   24.698   3.2501   34.452   4.4372   4.9367   0.3292   5.8174   0.3814 -0.8806729 0.5037895 
1 1 1   15    4    8 o   3.4240   0.3915   12.107   2.6006   10.140   3.5054   14.515   3.8784   3.0860   0.5895   3.7620   0.5155 -0.6759975 0.7830533 
1 1 1   15    4    9 o   6.2771   0.2801   40.267   3.4857   35.546   5.0458   44.577   4.8210   5.9154   0.4265   6.6387   0.3631 -0.7232461 0.5601248 
1 1 1   15    4   10 o   1.2773   0.5967  -3.4180   3.7716  -3.4180   3.7716   0.0000   0.0000   1.2773   0.5967  ?   ?       ?      ? 
1 1 1   15    4   11 o   2.8170   0.6201   7.5343   3.6220   12.300   6.7505   5.6075   4.2922   3.2986   0.9632   2.3354   0.7814 0.9632256 1.240249 
1 1 1   15    4   12 o   2.6962   0.5270   8.0340   2.9590   9.2216   4.1609   6.8191   4.2087   2.8890   0.7221   2.5035   0.7676 0.3855097 1.053911 
1 1 1   15    4   13 o   3.5589   0.5091   17.397   4.3543   27.891   5.3498  -3.2000   7.4949   5.1923   0.5152   1.9255   0.8783 3.266799 1.018219 
1 1 1   15    4   14 o   5.8168   0.7810   36.400   9.0862   0.0000   0.0000   36.400   9.0862  ?   ?    5.8168   0.7810      ?      ? 
1 1 1   15    4   15 o   3.4682   0.5082   13.190   3.4028   13.623   4.6668   12.698   4.9723   3.5431   0.6833   3.3934   0.7524 0.1497273 1.016393 
1 1 1   15    4   16 o   3.7942   0.7078   16.266   5.5230   12.000   7.3791   21.700   8.3281   3.2441   1.0201   4.3443   0.9816 -1.100139 1.415680 
1 1 1   15    4   17 o   2.3940   0.4876   6.2963   2.4726   5.5396   3.4783   7.0694   3.5157   2.2605   0.6986   2.5275   0.6804 -0.2670691 0.9752209 
1 1 1   15    4   18 o   2.3039   0.5769   5.4525   3.4643   2.8000   4.8146   8.3000   4.9885   1.9541   0.7918   2.6537   0.8392 -0.6995530 1.153802 
1 1 1   15    4   19 f   2.4976   0.5836   7.7885   3.7030   11.268   4.9931   3.5359   5.5201   2.9782   0.8147   2.0170   0.8358 0.9611609 1.167212 
1 1 1   15    4   20 o   1.3639   0.4412  -1.5351   2.7015  -1.5891   3.8275  -1.4815   3.8135   1.3611   0.6234   1.3666   0.6246 -0.5596280E-02 0.8824590 
1 1 1   15    4   21 f   2.9096   0.7639   12.839   5.8991   13.300   7.3425   12.000   9.9074   3.0173   1.0219   2.8019   1.1356 0.2154243 1.527742 
1 1 1   15    5    0 o   3.5240   0.5316   9.8772   2.6512   13.400   3.9931   7.1000   3.5454   4.0293   0.6466   3.0187   0.8441 -0.000000 0.000000 
1 1 1   15    5    1 o   3.2910   0.4762   11.994   3.0241   13.900   4.4808   10.400   4.0983   3.5426   0.6566   3.0394   0.6900 0.5032234 0.9524593 
1 1 1   15    5    2 o   3.2833   0.3581   11.701   2.2324   10.074   3.3900   12.947   2.9664   3.0305   0.5804   3.5360   0.4195 -0.5054564 0.7161337 
1 1 1   15    5    3 o   5.3685   0.3016   29.379   3.2379   29.379   3.2379   0.0000   0.0000   5.3685   0.3016  ?   ?       ?      ? 
1 1 1   15    5    4 o   2.0059   0.4778   4.0245   2.1708   3.3413   2.6557   5.4000   3.7683   1.8000   0.6146   2.2119   0.7319 -0.4119322 0.9556687 
1 1 1   15    5    5 o   3.9098   0.3571   15.625   2.4891   15.161   2.9069   16.900   4.8189   3.8427   0.3782   3.9769   0.6059 -0.1342182 0.7142349 
1 1 1   15    5    6 o   2.7763   0.4487   7.4182   2.1241   6.5174   2.4061   10.600   4.5221   2.4686   0.5044   3.0840   0.7421 -0.6154757 0.8973135 
1 1 1   15    5    7 o   3.8563   0.4798   15.602   3.2259   15.300   3.7863   16.400   6.1613   3.8626   0.4901   3.8499   0.8250 0.1272321E-01 0.9596105 
1 1 1   15    5    8 o   5.7493   0.2534   32.871   2.7825   31.605   3.4265   35.323   4.7681   5.5984   0.3060   5.9002   0.4041 -0.3018708 0.5068727 
1 1 1   15    5    9 o   3.6059   0.3447   13.052   2.3681   12.577   2.9108   13.984   4.0727   3.5205   0.4134   3.6913   0.5517 -0.1708152 0.6893749 
1 1 1   15    5   10 o   3.3704   0.4163   11.916   2.7453   12.179   3.8263   11.637   3.9410   3.4387   0.5563   3.3021   0.6195 0.1366830 0.8326536 
1 1 1   15    5   11 o   2.7036   0.6023   8.1941   3.5960   5.5000   6.6376   9.3133   4.2782   2.4994   0.9543   2.9077   0.7352 -0.4083061 1.204637 
1 1 1   15    5   12 o   2.8126   0.5076   9.4083   3.2460   2.6000   5.4428   13.167   4.0439   2.0705   0.8408   3.5546   0.5688 -1.484063 1.015173 
1 1 1   15    5   13 o   3.9344   0.5365   16.052   4.2215   0.0000   0.0000   16.052   4.2215  ?   ?    3.9344   0.5365      ?      ? 
1 1 1   15    5   14 o   3.1705   0.4856   11.473   2.6176   12.099   2.9867   9.4000   5.4358   3.4389   0.4342   2.9021   0.8687 0.5367901 0.9711860 
1 1 1   15    5   15 o   3.0907   0.5901   11.633   4.0202   15.200   4.9237   4.5000   6.9631   3.7493   0.6817   2.4320   0.9634 1.317283 1.180171 
1 1 1   15    5   16 o   1.8743   0.5253   2.0328   3.1532   4.5000   3.6860  -4.7000   6.0890   2.1155   0.7240   1.6330   0.7613 0.4824959 1.050598 
1 1 1   15    5   17 f   2.1985   0.4663   5.2573   2.4428   7.8169   3.2251   1.8129   3.7412   2.6659   0.6171   1.7310   0.6992 0.9348829 0.9325348 
1 1 1   15    5   18 o   2.7759   0.4996   8.7882   2.7702   10.666   4.2486   7.3994   3.6537   3.0271   0.7134   2.5248   0.6995 0.5022924 0.9991352 
1 1 1   15    5   19 o   2.3994   0.5359   7.4996   3.0242   9.0224   3.6116   3.9259   5.5325   2.7519   0.6639   2.0469   0.8413 0.7050154 1.071713 
1 1 1   15    5   20 o   1.9532   0.5908   2.4832   3.9440   0.8000   7.2040   3.2036   4.7130   1.9776   0.8852   1.9289   0.7828 0.4863405E-01 1.181665 
1 1 1   15    5   21 o   1.7480   0.5150   2.2812   2.8981   2.0813   3.6328   2.6311   4.8061   1.6568   0.6815   1.8392   0.7724 -0.1824772 1.030021 
1 1 1   15    6    0 o   4.0486   0.4613   13.474   2.8420   15.300   4.2518   12.000   3.8210   4.2750   0.6296   3.8224   0.6745 -0.000000 0.000000 
1 1 1   15    6    1 o   3.2196   0.6427   11.600   3.9933   11.600   3.9933   0.0000   0.0000   3.2196   0.6427  ?   ?       ?      ? 
1 1 1   15    6    2 o   6.0546   0.2198   37.261   2.6539   39.540   3.9410   35.370   3.5898   6.2209   0.3168   5.8884   0.3048 0.3325505 0.4395997 
1 1 1   15    6    3 o   3.5765   0.2718   13.090   1.9373   12.018   2.6157   14.392   2.8833   3.4158   0.3829   3.7372   0.3858 -0.3214147 0.5435153 
1 1 1   15    6    4 o   6.4879   0.2105   43.207   2.6985   46.780   3.6491   38.896   4.0087   6.7964   0.2685   6.1794   0.3244 0.6169696 0.4210460 
1 1 1   15    6    5 o   1.8708   0.4867   2.3698   2.7209  -1.7000   4.0904   5.6000   3.6441   1.4586   0.6588   2.2830   0.7167 -0.8243408 0.9734427 
1 1 1   15    6    6 o   2.7172   0.4337   8.8460   2.1092   9.9869   2.4335   5.4000   4.2292   3.1345   0.3882   2.2999   0.7756 0.8345213 0.8673075 
1 1 1   15    6    7 o   3.3430   0.4846   11.142   3.2509   19.900   5.1393   5.3000   4.1973   4.3919   0.5851   2.2940   0.7727 2.097865 0.9691973 
1 1 1   15    6    8 o   2.3819   0.4885   6.0284   2.6094   8.4246   3.5546   3.2280   3.8428   2.7992   0.6478   1.9645   0.7313 0.8346564 0.9769062 
1 1 1   15    6    9 o   2.2956   0.4372   6.3487   2.2460   8.2025   2.5672   0.3000   4.6373   2.8379   0.4523   1.7533   0.7484 1.084590 0.8744519 
1 1 1   15    6   10 o   1.9815   0.5765   0.9330   3.3029  -0.4428   3.8331   4.9000   6.5087   1.5265   0.6660   2.4365   0.9412 -0.9099929 1.152997 
1 1 1   15    6   11 o   3.6207   0.4069   13.646   2.8486   11.126   3.8208   16.801   4.2744   3.2126   0.6171   4.0289   0.5305 -0.8162024 0.8137443 
1 1 1   15    6   12 o   4.6049   0.4761   23.108   4.0326   21.300   6.7235   24.123   5.0398   4.3837   0.7962   4.8260   0.5221 -0.4422646 0.9521381 
1 1 1   15    6   13 o   2.3515   0.5366   5.4946   2.9750   8.3752   4.4429   3.1531   4.0056   2.7487   0.7748   1.9543   0.7424 0.7944338 1.073117 
1 1 1   15    6   14 o   2.2955   0.6673   2.7124   4.6259   4.9000   8.2241   1.7000   5.5949   2.5783   1.0383   2.0128   0.8384 0.5654914 1.334514 
1 1 1   15    6   15 o   3.5085   1.1020   14.300   8.6141   14.300   8.6141   0.0000   0.0000   3.5085   1.1020  ?   ?       ?      ? 
1 1 1   15    6   16 o   3.0780   0.5435   10.164   2.8205   10.112   3.1200   10.400   6.5971   3.1284   0.4987   3.0275   0.9659 0.1009138 1.087047 
1 1 1   15    6   17 f   2.4497   0.6947   3.5396   3.7157   10.900   10.282   2.4341   3.9850   3.0681   1.1836   1.8313   0.7277 1.236789 1.389400 
1 1 1   15    6   18 o   1.6876   0.6919   1.9000   3.7297   1.9000   3.7297   0.0000   0.0000   1.6876   0.6919  ?   ?       ?      ? 
1 1 1   15    6   19 o   1.4970   0.6922  -2.0545   4.8790   0.0000   0.0000  -2.0545   4.8790  ?   ?    1.4970   0.6922      ?      ? 
1 1 1   15    6   20 o   2.1612   0.5503   5.3839   3.0211   5.7297   3.8744   4.8474   4.8252   2.2041   0.7424   2.1183   0.8124 0.8578920E-01 1.100525 
1 1 1   15    6   21 o   2.4164   0.6703   7.3428   4.4871   10.500   7.8490   5.8101   5.4688   2.6443   1.0302   2.1885   0.8579 0.4557841 1.340617 
1 1 1   15    7    0 o   7.8868   0.2862   63.301   4.4721   70.900   6.5864   56.800   6.0916   8.3301   0.3974   7.4435   0.4121 -0.000000 0.000000 
1 1 1   15    7    2 o   5.8868   0.2225   35.249   2.6193   35.144   3.7329   35.350   3.6763   5.8773   0.3176   5.8963   0.3117 -0.1901007E-01 0.4450160 
1 1 1   15    7    3 o   2.8467   0.4488   9.3931   2.2582   7.2000   4.4990   10.132   2.6110   2.5507   0.7956   3.1427   0.4154 -0.5919843 0.8975232 
1 1 1   15    7    4 o   3.6325   0.4334   14.883   2.9049   18.868   3.8800   9.8000   4.3819   4.2896   0.4523   2.9755   0.7396 1.314176 0.8668774 
1 1 1   15    7    5 f   2.3310   0.4357   6.3276   2.4191   9.1000   2.9155   0.2000   4.3344   2.9790   0.4893   1.6831   0.7211 1.295933 0.8714539 
1 1 1   15    7    6 f   2.2115   0.5540   5.2216   2.4452   5.2216   2.4452   0.0000   0.0000   2.2115   0.5540  ?   ?       ?      ? 
1 1 1   15    7    7 o   1.9411   0.4705   3.0600   2.5975   6.2189   3.3104  -2.0000   4.1899   2.4097   0.6651   1.4725   0.6657 0.9372110 0.9410388 
1 1 1   15    7    8 o   3.3862   0.4411   11.328   2.7330   10.099   3.2659   14.200   4.9919   3.1406   0.5199   3.6317   0.7127 -0.4910545 0.8822185 
1 1 1   15    7    9 o   5.5065   0.3307   30.294   3.4668   28.792   4.2457   33.300   6.0054   5.3227   0.3988   5.6902   0.5277 -0.3675413 0.6614537 
1 1 1   15    7   10 o   4.7246   0.3185   23.844   2.8322   26.492   3.5874   19.464   4.6143   5.1098   0.3510   4.3395   0.5317 0.7702971 0.6370924 
1 1 1   15    7   11 o   1.8078   0.5300   1.6218   2.9675   2.5572   3.4399  -1.1000   5.8675   1.7967   0.6867   1.8189   0.8075 -0.2220774E-01 1.060036 
1 1 1   15    7   12 o   2.2886   0.5934   4.9896   3.5830   6.2000   4.5026   2.9000   5.9162   2.4191   0.8000   2.1582   0.8766 0.2609196 1.186735 
1 1 1   15    7   13 o   3.6905   0.5015   16.752   2.6469   17.808   2.9056   11.600   6.4167   4.1891   0.3468   3.1919   0.9411 0.9972405 1.002933 
1 1 1   15    7   14 o   2.2865   0.6166   3.4561   4.2921  -1.7000   6.3084   7.9000   5.8565   1.8540   0.8292   2.7189   0.9127 -0.8649482 1.233164 
1 1 1   15    7   15 o   2.0369   0.6149   0.9073   4.4316   0.4000   6.3136   1.4000   6.2218   2.0031   0.8644   2.0707   0.8746 -0.6759620E-01 1.229714 
1 1 1   15    7   16 f   2.6154   0.6431   6.7748   3.9179   9.7000   6.9016   5.3839   4.7591   2.9257   0.9908   2.3051   0.8203 0.6205893 1.286256 
1 1 1   15    7   17 o   3.3357   0.5792   13.169   3.8621   11.087   5.4243   15.309   5.5003   3.0425   0.8556   3.6290   0.7810 -0.5864820 1.158441 
1 1 1   15    7   18 o   3.4194   0.7766   14.399   5.1902   0.0000   0.0000   14.399   5.1902  ?   ?    3.4194   0.7766      ?      ? 
1 1 1   15    7   19 o   2.6872   0.6884   8.0400   3.8096   13.100   9.6204   7.0990   4.1487   2.9626   1.1443   2.4118   0.7656 0.5508595 1.376823 
1 1 1   15    7   20 o   3.3030   0.4861   12.620   3.1835   8.3000   4.2439   18.179   4.8143   2.5827   0.7663   4.0232   0.5983 -1.440520 0.9722264 
1 1 1   15    7   21 o   4.3711   0.6629   21.284   5.9560   9.0666   7.0351   52.200   11.191   2.5075   0.9757   6.2348   0.8975 -3.727308 1.325715 
1 1 1   15    8    0 f   8.5032   0.2727   73.542   4.6072   71.000   6.6420   75.900   6.3962   8.3557   0.3995   8.6507   0.3712 -0.000000 0.000000 
1 1 1   15    8    1 f   3.2947   0.4142   11.086   2.7294   11.086   2.7294   0.0000   0.0000   3.2947   0.4142  ?   ?       ?      ? 
1 1 1   15    8    2 o   6.0178   0.2175   36.540   2.6101   32.829   3.6134   40.589   3.7744   5.6968   0.3171   6.3387   0.2977 -0.6419415 0.4349918 
1 1 1   15    8    3 f   2.0296   0.4185   4.3423   1.8030   4.8000   2.6418   3.9433   2.4668   2.1200   0.5974   1.9392   0.5863 0.1808145 0.8370464 
1 1 1   15    8    4 o   1.5413   0.4120   1.5051   1.8470  -0.2000   2.6480   3.1205   2.5774   1.2931   0.5589   1.7894   0.6055 -0.4962549 0.8239934 
1 1 1   15    8    5 f   2.0179   0.5122   4.3257   2.0706   4.3257   2.0706   0.0000   0.0000   2.0179   0.5122  ?   ?       ?      ? 
1 1 1   15    8    6 o   1.6855   0.5780   2.7013   2.3491   2.7013   2.3491   0.0000   0.0000   1.6855   0.5780  ?   ?       ?      ? 
1 1 1   15    8    7 o   3.5113   0.3624   11.179   2.2167   9.8875   2.5136   15.700   4.7017   3.1222   0.4025   3.9003   0.6027 -0.7781212 0.7247947 
1 1 1   15    8    8 o   2.5798   0.5437   7.4457   3.0901   9.0236   3.8293   4.5000   5.2322   2.8845   0.6756   2.2752   0.8520 0.6093476 1.087388 
1 1 1   15    8    9 o   5.0246   0.2955   25.500   2.9691   25.500   2.9691   0.0000   0.0000   5.0246   0.2955  ?   ?       ?      ? 
1 1 1   15    8   11 f   2.6561   0.6626   5.6940   3.8070   3.9460   4.3099   11.900   8.1210   2.0907   0.7752   3.2214   1.0748 -1.130630 1.325176 
1 1 1   15    8   12 o   3.0490   0.5889   11.230   4.5073   17.400   5.5439  -0.8000   7.7412   3.9929   0.7207   2.1051   0.9314 1.887753 1.177708 
1 1 1   15    8   13 o   2.1121   0.4893   3.5654   1.9397   2.8429   2.1361   6.9596   4.6301   1.6820   0.5508   2.5421   0.8090 -0.8600894 0.9786965 
1 1 1   15    8   14 o   2.1949   0.5466   4.6470   2.1806   4.9308   2.2798   1.6000   7.4709   2.1442   0.5337   2.2456   0.9540 -0.1014144 1.093150 
1 1 1   15    8   15 o   3.0539   0.7046   10.473   4.6464   10.847   5.3945   9.4000   9.1452   3.0983   0.8465   3.0096   1.1266 0.8868146E-01 1.409158 
1 1 1   15    8   16 o   3.5086   0.8282   14.237   5.7180   14.237   5.7180   0.0000   0.0000   3.5086   0.8282  ?   ?       ?      ? 
1 1 1   15    8   17 o   2.4570   0.6311   7.0760   4.0251   7.9979   5.1243   5.5909   6.5040   2.5732   0.8535   2.3408   0.9298 0.2323866 1.262195 
1 1 1   15    8   18 o   2.3603   0.5488   6.0232   2.5255   5.3830   2.8067   8.7464   5.7886   2.1441   0.6196   2.5765   0.9059 -0.4324722 1.097560 
1 1 1   15    8   19 o   3.0245   0.5515   12.890   5.0940 -11.5000   10.141   21.121   5.8912   1.7639   0.8627   4.2851   0.6874 -2.521246 1.103093 
1 1 1   15    8   20 o   1.5598   0.4452   1.9695   2.0881   2.7606   2.3972  -0.5186   4.2513   1.6229   0.5817   1.4966   0.6741 0.1263884 0.8903958 
1 1 1   15    9    0 o   7.8258   0.2800   62.028   4.3507   66.800   6.3088   57.700   6.0078   8.1159   0.3907   7.5357   0.4012 -0.000000 0.000000 
1 1 1   15    9    1 o   3.7024   0.3147   13.819   2.2435   13.440   2.7993   14.500   3.7514   3.6407   0.3844   3.7640   0.4983 -0.1232283 0.6293856 
1 1 1   15    9    2 o   5.3034   0.2293   28.334   2.4256   25.549   3.3508   31.400   3.5157   5.0288   0.3332   5.5780   0.3151 -0.5491586 0.4585999 
1 1 1   15    9    3 o   1.8447   0.5906   3.4500   2.4645   0.0000   0.0000   3.4500   2.4645  ?   ?    1.8447   0.5906      ?      ? 
1 1 1   15    9    4 o   2.4236   0.4108   7.0230   2.0784   9.1967   2.5290   2.5000   3.6480   3.0096   0.4202   1.8376   0.7060 1.172021 0.8215916 
1 1 1   15    9    5 o   2.3512   0.4501   4.2686   1.9946   2.5454   2.2702   10.100   4.1763   1.6449   0.5680   3.0574   0.6983 -1.412458 0.9001081 
1 1 1   15    9    6 o   2.6980   0.4382   7.4053   2.3647   7.4053   2.3647   0.0000   0.0000   2.6980   0.4382  ?   ?       ?      ? 
1 1 1   15    9    7 o   1.8353   0.4972   2.0123   2.6450   0.0502   3.5375   4.5000   3.9833   1.5178   0.6509   2.1529   0.7518 -0.6351069 0.9944239 
1 1 1   15    9    8 o   2.8945   0.4562   8.4028   2.0890   8.1070   2.2995   9.8000   4.9974   2.8205   0.4076   2.9686   0.8163 -0.1480873 0.9124269 
1 1 1   15    9    9 o   2.6478   0.6626   7.1495   4.2825   7.9000   6.9972   6.7000   5.4152   2.7603   0.9933   2.5354   0.8771 0.2248328 1.325112 
1 1 1   15    9   10 o   2.9767   0.4535   10.441   2.1845   11.130   2.4440   7.7000   4.8724   3.3068   0.3695   2.6466   0.8284 0.6602004 0.9070530 
1 1 1   15    9   11 o   1.5069   0.6959  -3.3000   4.9086   0.0000   0.0000  -3.3000   4.9086  ?   ?    1.5069   0.6959      ?      ? 
1 1 1   15    9   12 o   2.5001   0.6646   5.4151   4.5361   3.4000   6.0511   8.0000   6.8536   2.2282   0.8930   2.7720   0.9846 -0.5438578 1.329206 
1 1 1   15    9   13 o   2.1997   0.6175   3.6607   3.8857   5.2596   4.3838  -2.2000   8.3930   2.2861   0.7892   2.1133   0.9500 0.1728203 1.235086 
1 1 1   15    9   14 o   2.3523   0.6917   2.1222   5.3256  -0.4000   6.8417   6.0000   8.4834   2.0164   0.8845   2.6881   1.0638 -0.6717293 1.383479 
1 1 1   15    9   15 o   2.2395   0.6513   2.9403   4.0059   2.3947   4.5293   4.9000   8.5839   1.9165   0.7710   2.5625   1.0500 -0.6460183 1.302669 
1 1 1   15    9   16 o   1.9615   0.5930   1.3785   4.0685   2.7000   6.3579   0.4620   5.2944   2.1187   0.8890   1.8044   0.7851 0.3143284 1.185992 
1 1 1   15    9   17 o   1.8549   0.5742   1.0529   3.6955   3.3000   6.8935   0.1466   4.3777   2.1174   0.9083   1.5925   0.7027 0.5248969 1.148423 
1 1 1   15    9   18 o   1.3824   0.5562   1.3000   2.3578   1.3000   2.3578   0.0000   0.0000   1.3824   0.5562  ?   ?       ?      ? 
1 1 1   15    9   19 o   2.4962   0.5471   7.6335   3.4533   2.2613   5.2082   11.848   4.6132   1.8782   0.7972   3.1142   0.7497 -1.236051 1.094292 
1 1 1   15    9   20 o   2.5370   0.6814   8.0693   4.2838   6.4217   4.9608   12.900   8.4945   2.2459   0.8319   2.8281   1.0796 -0.5821984 1.362882 
1 1 1   15   10    2 o   3.3606   0.3948   12.176   2.2942   10.900   4.2607   12.697   2.7226   3.1804   0.6897   3.5408   0.3845 -0.3604171 0.7896209 
1 1 1   15   10    3 o   2.4634   0.4616   6.7607   2.4904   9.5000   3.2741   3.0000   3.8363   2.9948   0.5674   1.9320   0.7284 1.062795 0.9232803 
1 1 1   15   10    4 f   2.7101   0.6363   7.9000   3.3900   7.9000   3.3900   0.0000   0.0000   2.7101   0.6363  ?   ?       ?      ? 
1 1 1   15   10    5 o   5.1691   0.2642   26.689   2.7021   29.700   4.2121   24.584   3.5224   5.4103   0.3893   4.9279   0.3574 0.4823999 0.5284550 
1 1 1   15   10    6 o   2.5719   0.4779   6.7260   2.1348   6.4528   2.3909   7.8000   4.7407   2.4652   0.5020   2.6786   0.8134 -0.2134404 0.9558371 
1 1 1   15   10    7 o   6.1491   0.2136   38.173   2.6068   37.837   3.4709   38.607   3.9482   6.1221   0.2835   6.1761   0.3196 -0.5404043E-01 0.4272292 
1 1 1   15   10    8 o   2.6517   0.4925   7.9794   2.4300   6.5000   4.9708   8.4440   2.7856   2.4846   0.8408   2.8188   0.5130 -0.3342252 0.9849734 
1 1 1   15   10    9 f   2.7313   0.5879   8.4039   3.5419   9.6887   4.5838   6.5000   5.5798   2.9463   0.7695   2.5163   0.8890 0.4299495 1.175749 
1 1 1   15   10   10 o   2.3451   0.4592   6.0224   1.6257   6.2218   1.7079   4.1000   5.3038   2.4757   0.3449   2.2146   0.8512 0.2610605 0.9184483 
1 1 1   15   10   11 o   3.3641   0.6029   13.001   4.2193   17.200   5.8057   8.3000   6.1424   3.9545   0.7617   2.7737   0.9347 1.180780 1.205763 
1 1 1   15   10   12 o   1.8083   0.7935  -0.6000   5.5118   0.0000   0.0000  -0.6000   5.5118  ?   ?    1.8083   0.7935      ?      ? 
1 1 1   15   10   13 o   2.5883   0.6197   7.1100   3.9606   9.1781   5.0199   3.7000   6.4461   2.8740   0.8281   2.3027   0.9221 0.5713634 1.239339 
1 1 1   15   10   14 o   1.7220   0.7969  -4.1000   6.4868  -4.1000   6.4868   0.0000   0.0000   1.7220   0.7969  ?   ?       ?      ? 
1 1 1   15   10   15 o   2.3647   0.6749   4.7038   4.7384   2.3000   8.8493   5.6701   5.6105   2.3590   1.0207   2.3705   0.8834 -0.1153135E-01 1.349833 
1 1 1   15   10   16 o   2.0410   0.5389   2.7492   3.5704   8.2400   4.7878  -4.1301   5.3591   2.6034   0.8221   1.4785   0.6971 1.124882 1.077869 
1 1 1   15   10   17 o   2.4080   0.5814   7.3744   3.4634   5.2176   5.4245   8.8587   4.5000   2.1692   0.8531   2.6467   0.7900 -0.4775479 1.162702 
1 1 1   15   10   18 f   3.1017   0.5070   10.886   3.4889   19.662   5.2931   4.1436   4.6394   4.1756   0.6338   2.0277   0.7915 2.147885 1.013964 
1 1 1   15   10   19 o   2.5817   0.7680   6.9673   7.2648   17.000   10.606  -1.9000   9.9711   3.1395   1.2044   2.0240   0.9533 1.115547 1.536035 
1 1 1   15   11    0 o   4.2914   0.4007   15.300   2.8151   15.000   3.9812   15.600   3.9812   4.2550   0.5757   4.3279   0.5574 -0.000000 0.000000 
1 1 1   15   11    1 o   4.2686   0.3706   18.341   3.1206   16.700   4.0298   20.800   4.9323   4.0396   0.4988   4.4977   0.5483 -0.4580030 0.7412364 
1 1 1   15   11    2 o   2.0649   0.4257   4.7591   2.0988   6.8218   2.5570   0.5000   3.6743   2.5349   0.5217   1.5949   0.6728 0.9400554 0.8514099 
1 1 1   15   11    3 o   1.3915   0.4228  -0.9843   2.1461  -2.7000   2.7283   1.8000   3.4757   1.0717   0.5028   1.7114   0.6798 -0.6396612 0.8455264 
1 1 1   15   11    4 o   1.8883   0.5050   2.4905   2.7955   4.8000   3.7495  -0.4000   4.1947   2.1761   0.7303   1.6006   0.6976 0.5755016 1.009916 
1 1 1   15   11    5 o   4.5408   0.3344   21.465   2.7993   20.300   4.9660   22.007   3.3891   4.4259   0.5610   4.6557   0.3640 -0.2298908 0.6687428 
1 1 1   15   11    6 o   2.9757   0.4381   9.0661   2.6074   9.0661   2.6074   0.0000   0.0000   2.9757   0.4381  ?   ?       ?      ? 
1 1 1   15   11    7 o   5.5568   0.2955   31.229   3.2836   31.229   3.2836   0.0000   0.0000   5.5568   0.2955  ?   ?       ?      ? 
1 1 1   15   11    8 o   6.3716   0.2128   40.778   2.6903   38.834   3.5547   43.385   4.1160   6.1986   0.2867   6.5447   0.3145 -0.3460832 0.4255541 
1 1 1   15   11    9 o   3.1018   0.3127   9.8968   1.9122   10.095   2.5178   9.6264   2.9395   3.1455   0.4002   3.0582   0.4806 0.8732748E-01 0.6254180 
1 1 1   15   11   10 o   2.2561   0.4864   5.4262   2.1302   5.4262   2.1302   0.0000   0.0000   2.2561   0.4864  ?   ?       ?      ? 
1 1 1   15   11   11 o   3.0528   1.0693   10.100   8.0604   10.100   8.0604   0.0000   0.0000   3.0528   1.0693  ?   ?       ?      ? 
1 1 1   15   11   12 o   1.6775   0.5649  -6.5510   4.2519  -3.3000   8.6084  -7.6000   4.8900   2.0797   0.9458   1.2753   0.6182 0.8044015 1.129870 
1 1 1   15   11   13 f   2.0541   0.6422  -1.7189   5.1434   2.7000   8.1872  -4.6000   6.6108   2.3896   1.0060   1.7185   0.7985 0.6710851 1.284391 
1 1 1   15   11   14 o   2.4235   0.5973   5.1221   4.4981   11.117   5.4842  -7.2000   7.8625   3.0930   0.8570   1.7540   0.8322 1.339039 1.194554 
1 1 1   15   11   15 o   3.7777   0.7123   19.678   5.7615   23.800   7.2474   12.600   9.4972   4.4693   0.8417   3.0862   1.1494 1.383188 1.424645 
1 1 1   15   11   16 o   2.6430   0.6913   9.6828   5.1040   11.799   5.8898   3.3000   10.228   2.9738   0.9074   2.3121   1.0432 0.6616664 1.382651 
1 1 1   15   11   17 f   1.8961   0.8689  -0.9000   7.4474   0.0000   0.0000  -0.9000   7.4474  ?   ?    1.8961   0.8689      ?      ? 
1 1 1   15   11   18 o   2.3415   0.6224   5.9200   4.1339   10.201   6.1544   2.4003   5.5802   2.7590   0.9356   1.9239   0.8211 0.8351029 1.244787 
1 1 1   15   11   19 o   2.0704   0.8428   4.6939   5.4838   0.0000   0.0000   4.6939   5.4838  ?   ?    2.0704   0.8428      ?      ? 
1 1 1   15   12    0 o   0.0000   0.5406   21.500   4.6890   21.500   4.6890   0.0000   0.0000   0.0000   0.5406   0.0000   0.5406 -0.000000 0.000000 
1 1 1   15   12    1 o   2.1914   0.4024   5.0691   1.8595   7.3392   2.6912   2.9952   2.5723   2.6232   0.5312   1.7596   0.6047 0.8635166 0.8048935 
1 1 1   15   12    2 o   7.5184   0.2511   58.054   3.5647   55.200   6.0661   59.560   4.4056   7.3564   0.4123   7.6804   0.2868 -0.3239956 0.5022460 
1 1 1   15   12    3 o   4.4041   0.2619   19.691   2.2917   16.757   3.1656   22.921   3.3218   4.0560   0.3902   4.7523   0.3495 -0.6963539 0.5238693 
1 1 1   15   12    4 o   6.5525   0.2970   43.061   3.8554   50.900   5.9534   37.400   5.0596   7.0557   0.4219   6.0493   0.4182 1.006478 0.5940359 
1 1 1   15   12    5 o   2.9802   0.5511   10.004   3.3370   8.7000   4.9373   11.100   4.5276   2.7935   0.8260   3.1670   0.7298 -0.3734968 1.102240 
1 1 1   15   12    6 o   3.0248   0.3390   9.4950   1.9956   10.963   2.9291   8.2238   2.7261   3.2682   0.4481   2.7813   0.5088 0.4868889 0.6780270 
1 1 1   15   12    7 o   3.1249   0.7749   10.900   4.8194   10.900   4.8194   0.0000   0.0000   3.1249   0.7749  ?   ?       ?      ? 
1 1 1   15   12    8 o   3.9070   0.2893   15.573   2.2590   15.297   3.1207   15.876   3.2743   3.8719   0.4030   3.9421   0.4153 -0.7019258E-01 0.5786874 
1 1 1   15   12    9 o   3.4475   0.5489   12.548   2.6787   13.400   7.4669   12.423   2.8697   3.4059   1.0178   3.4890   0.4113 -0.8309007E-01 1.097775 
1 1 1   15   12   10 o   3.1715   0.5915   10.962   4.1805   17.700   5.9989   4.6000   5.8289   4.0120   0.7757   2.3309   0.8932 1.681182 1.182991 
1 1 1   15   12   11 f   3.5733   0.5724   14.164   3.8294   14.146   4.6983   14.200   6.6097   3.6159   0.6745   3.5308   0.9249 0.8507013E-01 1.144753 
1 1 1   15   12   12 o   2.9801   0.5987   10.513   4.2182   15.062   5.3187   2.8000   6.9254   3.6954   0.7454   2.2648   0.9372 1.430534 1.197434 
1 1 1   15   12   13 o   3.2366   0.7239   12.488   5.2494   12.000   7.3380   13.000   7.5125   3.1796   1.0192   3.2935   1.0282 -0.1138704 1.447745 
1 1 1   15   12   14 o   2.0285   0.8399   2.7000   5.5686   0.0000   0.0000   2.7000   5.5686  ?   ?    2.0285   0.8399      ?      ? 
1 1 1   15   12   15 o   2.2737   0.9387   5.2000   6.9260   5.2000   6.9260   0.0000   0.0000   2.2737   0.9387  ?   ?       ?      ? 
1 1 1   15   12   16 o   1.8954   0.8088   2.3039   5.4125   2.3039   5.4125   0.0000   0.0000   1.8954   0.8088  ?   ?       ?      ? 
1 1 1   15   12   17 o   2.6018   0.6264   8.6060   3.9804   10.553   5.5684   6.5719   5.6921   2.8505   0.8845   2.3531   0.8872 0.4973946 1.252748 
1 1 1   15   12   18 o   2.5763   0.6953   8.3249   4.2102   11.800   10.013   7.5786   4.6403   2.7328   1.1285   2.4198   0.8124 0.3130367 1.390554 
1 1 1   15   13    0 o   3.3076   0.8891   8.5000   4.0505   0.0000   0.0000   8.5000   4.0505   3.3076   0.8891   3.3076   0.8891 -0.000000 0.000000 
1 1 1   15   13    1 o   1.2676   0.5790  -1.9000   3.2715   0.0000   0.0000  -1.9000   3.2715  ?   ?    1.2676   0.5790      ?      ? 
1 1 1   15   13    2 o   2.5025   0.4776   6.6308   2.3526   7.7000   4.0338   6.0796   2.8962   2.6401   0.7362   2.3649   0.6087 0.2751670 0.9552863 
1 1 1   15   13    3 o   3.8677   0.4724   15.954   3.5393   19.400   5.2098   13.000   4.8233   4.3022   0.6055   3.4332   0.7252 0.8689604 0.9447095 
1 1 1   15   13    4 o   3.1183   0.4309   10.597   2.4662   9.7000   4.2833   11.042   3.0164   2.9585   0.7287   3.2781   0.4601 -0.3195698 0.8617818 
1 1 1   15   13    5 o   6.9636   0.2678   47.048   3.5258   56.600   6.2992   42.691   4.2547   7.4381   0.4234   6.4892   0.3278 0.9489241 0.5355163 
1 1 1   15   13    6 o   2.0334   0.5228   3.6500   2.4592   3.4759   2.8218   4.2000   5.0151   1.8694   0.6335   2.1975   0.8317 -0.3281393 1.045522 
1 1 1   15   13    7 o   5.9162   0.3235   34.448   3.4662   32.595   4.0632   39.400   6.6428   5.6645   0.3587   6.1679   0.5385 -0.5033474 0.6470082 
1 1 1   15   13    8 o   4.4483   0.5070   21.469   4.3452   24.400   6.0289   18.300   6.2680   4.8286   0.6243   4.0680   0.7989 0.7606225 1.013905 
1 1 1   15   13    9 o   3.1092   0.4290   11.529   2.3724   7.1853   4.1989   13.566   2.8753   2.5680   0.7623   3.6505   0.3938 -1.082476 0.8580351 
1 1 1   15   13   10 o   4.0390   0.2776   16.671   2.2317   18.427   3.1423   14.884   3.1702   4.2586   0.3689   3.8194   0.4150 0.4391992 0.5552906 
1 1 1   15   13   11 f   4.1678   1.2055   21.400   10.619   21.400   10.619   0.0000   0.0000   4.1678   1.2055  ?   ?       ?      ? 
1 1 1   15   13   12 f   4.3951   0.6007   22.150   5.0408   23.400   6.5254   20.300   7.9379   4.6574   0.7005   4.1328   0.9759 0.5245919 1.201340 
1 1 1   15   13   13 o   2.7123   0.6593   8.5180   4.1332   8.4380   4.9594   8.7000   7.4789   2.6804   0.8352   2.7442   1.0204 -0.6375790E-01 1.318638 
1 1 1   15   13   14 o   3.1493   0.7371   10.757   6.0967   25.900   9.9317   1.6000   7.7230   4.2150   1.1474   2.0837   0.9257 2.131261 1.474237 
1 1 1   15   13   15 o   2.1649   1.0035   0.3000   10.347   0.3000   10.347   0.0000   0.0000   2.1649   1.0035  ?   ?       ?      ? 
1 1 1   15   13   16 o   2.9567   0.7223   11.520   5.0443   9.3739   6.3163   15.300   8.3817   2.6773   0.9458   3.2362   1.0919 -0.5589073 1.444550 
1 1 1   15   13   17 o   3.8737   1.1267   23.100   9.2530   0.0000   0.0000   23.100   9.2530  ?   ?    3.8737   1.1267      ?      ? 
1 1 1   15   13   18 o   2.8726   0.6632   12.793   4.7172   15.024   5.6917   7.9000   8.4304   3.3364   0.8504   2.4088   1.0178 0.9275725 1.326357 
1 1 1   15   14    0 o   4.1031   0.5378   13.776   3.1920   12.200   4.6331   15.200   4.4040   3.9108   0.8509   4.2955   0.6580 -0.000000 0.000000 
1 1 1   15   14    1 o   2.2218   0.4958   5.4978   2.6446   7.3216   3.1455   1.1000   4.8844   2.5948   0.6154   1.8489   0.7776 0.7458899 0.9916976 
1 1 1   15   14    2 o   6.4844   0.2741   39.537   3.3739   54.000   6.0527   33.017   4.0638   7.2687   0.4164   5.7001   0.3565 1.568553 0.5481104 
1 1 1   15   14    3 o   7.8711   0.2641   60.719   3.9439   70.400   6.9521   56.125   4.7891   8.2991   0.4189   7.4432   0.3217 0.8559136 0.5281422 
1 1 1   15   14    4 o   5.6472   0.3129   33.264   3.3727   30.500   5.5430   34.888   4.2499   5.4355   0.5099   5.8589   0.3627 -0.4233999 0.6257231 
1 1 1   15   14    5 o   11.457   0.1752  132.231   4.0138  135.500   5.7059  129.028   5.6474   11.598   0.2460   11.316   0.2495 0.2815638 0.3503969 
1 1 1   15   14    6 o   7.1651   0.2258   51.864   3.2314   53.768   4.7265   50.194   4.4278   7.2870   0.3243   7.0433   0.3143 0.2436886 0.4516428 
1 1 1   15   14    7 f   11.447   0.1734  131.826   3.9681  137.449   5.7075  126.565   5.5205   11.683   0.2443   11.211   0.2462 0.4727468 0.3468242 
1 1 1   15   14    8 o   5.5176   0.2499   30.872   2.7570   31.718   3.9441   30.064   3.8553   5.5916   0.3527   5.4435   0.3541 0.1480575 0.4997837 
1 1 1   15   14    9 o   1.3710   0.4269   0.0177   1.9468   0.8000   2.1369  -3.8000   4.7208   1.3004   0.5273   1.4416   0.6715 -0.1411849 0.8537550 
1 1 1   15   14   10 o   2.6305   0.9532   7.1000   6.4582   7.1000   6.4582   0.0000   0.0000   2.6305   0.9532  ?   ?       ?      ? 
1 1 1   15   14   11 o   4.7312   0.5551   28.346   4.3601   33.361   5.2652   17.400   7.7780   5.6740   0.4640   3.7883   1.0087 1.885689 1.110248 
1 1 1   15   14   12 f   2.5244   0.6579   7.0404   4.3679   7.8000   6.4582   6.4000   5.9298   2.6122   0.9522   2.4366   0.9081 0.1756144 1.315777 
1 1 1   15   14   13 o   2.8083   0.6590   10.586   4.5122   12.720   5.6984   7.0000   7.3882   3.1527   0.8736   2.4638   0.9870 0.6888249 1.318033 
1 1 1   15   14   14 o   3.1707   0.7615   12.571   6.5782   27.400   10.313   2.4000   8.5412   4.1925   1.1801   2.1489   0.9628 2.043618 1.522973 
1 1 1   15   14   15 o   1.9497   0.8136   2.8761   5.2835   2.8761   5.2835   0.0000   0.0000   1.9497   0.8136  ?   ?       ?      ? 
1 1 1   15   14   16 o   3.6707   0.8582   17.380   6.1879   17.380   6.1879   0.0000   0.0000   3.6707   0.8582  ?   ?       ?      ? 
1 1 1   15   14   17 f   2.9802   0.8180   15.700   6.9763   15.400   11.043   15.900   8.9993   2.9004   1.1900   3.0601   1.1227 -0.1596842 1.636013 
1 1 1   15   15    0 o   2.2353   0.9004   2.8000   4.7642   2.8000   4.7642   0.0000   0.0000   2.2353   0.9004   2.2353   0.9004 -0.000000 0.000000 
1 1 1   15   15    1 o   5.3930   0.2755   30.263   2.8977   23.491   4.1991   36.420   4.0037   4.7914   0.4382   5.9946   0.3339 -1.203146 0.5509316 
1 1 1   15   15    2 o   5.6080   0.3254   30.458   3.4233   37.500   6.2403   27.426   4.0944   6.0273   0.5177   5.1886   0.3946 0.8387065 0.6508868 
1 1 1   15   15    3 o   4.1991   0.4128   17.957   3.1431   19.300   5.9162   17.429   3.7100   4.2728   0.6923   4.1254   0.4496 0.1474242 0.8255071 
1 1 1   15   15    4 o   5.7558   0.2918   33.270   3.3177   30.648   4.3060   37.100   5.2045   5.4865   0.3924   6.0252   0.4319 -0.5386648 0.5835489 
1 1 1   15   15    5 o   6.6843   0.2376   45.209   3.1719   46.292   4.6277   44.249   4.3560   6.7580   0.3424   6.6105   0.3295 0.1475158 0.4751647 
1 1 1   15   15    6 o   6.0281   0.2513   36.994   3.0190   34.775   4.3664   39.027   4.1789   5.8498   0.3732   6.2064   0.3367 -0.3565898 0.5026167 
1 1 1   15   15    7 o   3.4248   0.4997   12.375   2.9195   12.117   3.3445   13.200   5.9840   3.4324   0.4872   3.4172   0.8725 0.1521659E-01 0.9993339 
1 1 1   15   15    8 o   3.6525   0.9131   15.300   6.6519   0.0000   0.0000   15.300   6.6519  ?   ?    3.6525   0.9131      ?      ? 
1 1 1   15   15    9 o   4.1206   0.5025   17.890   3.1103   17.514   3.4351   19.600   7.3275   4.1311   0.4158   4.1100   0.9149 0.2113295E-01 1.004975 
1 1 1   15   15   10 o   1.6332   0.7146  -0.1751   4.4401  -0.1751   4.4401   0.0000   0.0000   1.6332   0.7146  ?   ?       ?      ? 
1 1 1   15   15   11 f   2.2547   0.6407   4.1813   4.6247   7.3000   6.2472   0.4000   6.8790   2.5292   0.9342   1.9802   0.8770 0.5490121 1.281313 
1 1 1   15   15   12 o   3.6400   0.7988   20.206   6.4339   18.300   11.386   21.100   7.7981   3.3272   1.2547   3.9529   0.9889 -0.6256664 1.597546 
1 1 1   15   15   13 o   2.4320   0.5970   5.2036   4.0596  -0.8514   5.2393   14.300   6.4217   1.6270   0.7391   3.2369   0.9378 -1.609863 1.194025 
1 1 1   15   15   14 o   2.1967   0.6811   3.0837   5.7412   2.3000   8.3080   3.8000   7.9430   2.1615   0.9602   2.2319   0.9663 -0.7038856E-01 1.362280 
1 1 1   15   15   15 o   2.7532   1.1390   10.900   10.228   10.900   10.228   0.0000   0.0000   2.7532   1.1390  ?   ?       ?      ? 
1 1 1   15   15   16 o   2.3852   1.0271   7.2000   8.8772   0.0000   0.0000   7.2000   8.8772  ?   ?    2.3852   1.0271      ?      ? 
1 1 1   15   16    0 o   4.9486   0.9037   20.000   6.5502   0.0000   0.0000   20.000   6.5502   4.9486   0.9037   4.9486   0.9037 -0.000000 0.000000 
1 1 1   15   16    1 o   4.2685   0.3169   18.646   2.6992   18.621   3.9497   18.668   3.6972   4.2624   0.4633   4.2745   0.4325 -0.1209879E-01 0.6337908 
1 1 1   15   16    2 o   2.9203   0.4867   10.212   2.9964   4.1000   4.9358   13.779   3.7708   2.1848   0.8256   3.6559   0.5157 -1.471182 0.9733993 
1 1 1   15   16    3 o   2.6984   0.7967   8.0000   4.5964   0.0000   0.0000   8.0000   4.5964  ?   ?    2.6984   0.7967      ?      ? 
1 1 1   15   16    4 o   2.6946   0.5614   7.0938   3.4838   2.9000   4.5888   12.800   5.3527   2.0009   0.7854   3.3883   0.8023 -1.387497 1.122709 
1 1 1   15   16    5 o   3.9999   0.4589   16.416   3.6709   0.0000   0.0000   16.416   3.6709  ?   ?    3.9999   0.4589      ?      ? 
1 1 1   15   16    6 o   2.3834   0.6032   6.1768   2.8776   0.0000   0.0000   6.1768   2.8776  ?   ?    2.3834   0.6032      ?      ? 
1 1 1   15   16    7 o   3.7587   0.4213   13.222   2.8393   18.900   5.7445   11.387   3.2661   4.2027   0.6834   3.3146   0.4927 0.8881202 0.8425032 
1 1 1   15   16    8 f   1.8086   0.5324   1.7619   2.8968   2.2000   3.3303   0.4000   5.8718   1.7139   0.6701   1.9033   0.8275 -0.1894023 1.064775 
1 1 1   15   16   10 o   2.1425   0.4942   5.7347   2.4656  -1.8000   6.6782   6.9238   2.6530   1.7957   0.8228   2.4894   0.5477 -0.6937671 0.9884596 
1 1 1   15   16   11 o   2.7121   0.9253   9.8036   6.0202   9.8036   6.0202   0.0000   0.0000   2.7121   0.9253  ?   ?       ?      ? 
1 1 1   15   16   12 o   2.5790   0.6396   8.5079   4.6540   13.124   6.0287   1.7000   7.3215   3.1339   0.9088   2.0240   0.9002 1.109882 1.279149 
1 1 1   15   16   13 o   2.2157   0.9406   4.2000   7.2528   4.2000   7.2528   0.0000   0.0000   2.2157   0.9406  ?   ?       ?      ? 
1 1 1   15   16   14 o   3.4538   0.6760   16.524   4.7699   16.928   5.9547   15.800   7.9684   3.6445   0.8349   3.2631   1.0635 0.3813565 1.352052 
1 1 1   15   16   15 o   3.1260   0.9228   13.847   6.1669   13.847   6.1669   0.0000   0.0000   3.1260   0.9228  ?   ?       ?      ? 
1 1 1   15   17    1 o   4.9955   0.3009   25.471   3.0011   26.837   4.4004   24.283   4.1036   5.1192   0.4298   4.8718   0.4212 0.2474179 0.6017437 
1 1 1   15   17    2 o   2.5692   0.5972   7.4068   3.7666   9.7000   4.4827   1.9000   6.9466   2.9489   0.7564   2.1895   0.9245 0.7593884 1.194482 
1 1 1   15   17    3 o   3.4090   0.6290   12.593   4.1306   12.593   4.1306   0.0000   0.0000   3.4090   0.6290  ?   ?       ?      ? 
1 1 1   15   17    4 f   2.1932   0.5906   2.4590   3.7453  -1.1000   4.7214   8.5000   6.1512   1.6199   0.7215   2.7665   0.9354 -1.146650 1.181285 
1 1 1   15   17    5 o   2.2201   0.4961   5.3046   2.4962   4.2248   3.5476   6.3634   3.5129   2.0425   0.7097   2.3977   0.6933 -0.3552182 0.9921373 
1 1 1   15   17    6 f   3.8457   0.5734   14.733   4.6097   5.5000   5.7651   31.100   7.6757   2.3625   0.8923   5.3288   0.7202 -2.966272 1.146726 
1 1 1   15   17    7 o   5.0571   0.3384   27.927   3.2451   31.671   4.1878   22.300   5.1341   5.5437   0.3777   4.5705   0.5617 0.9732051 0.6768519 
1 1 1   15   17    8 o   2.5898   0.6282   7.6608   3.2205   0.0000   0.0000   7.6608   3.2205  ?   ?    2.5898   0.6282      ?      ? 
1 1 1   15   17    9 o   4.6906   0.4816   24.221   3.5215   27.500   7.8133   23.385   3.9449   4.6769   0.8672   4.7044   0.4193 -0.2740622E-01 0.9632728 
1 1 1   15   17   10 o   1.9651   0.8954   0.2000   7.7614   0.0000   0.0000   0.2000   7.7614  ?   ?    1.9651   0.8954      ?      ? 
1 1 1   15   17   11 o   2.4991   0.6492   5.7129   4.7329  -0.6000   6.1897   14.600   7.3440   1.7763   0.8055   3.2220   1.0182 -1.445707 1.298327 
1 1 1   15   17   12 o   2.5893   0.6209   8.7261   4.4893   12.815   5.4712   0.3000   7.8539   3.1729   0.8465   2.0057   0.9087 1.167182 1.241899 
1 1 1   15   17   13 o   2.6807   0.5584   8.3652   2.7007   10.483   6.3640   7.9000   2.9826   2.7504   0.9509   2.6110   0.5856 0.1394312 1.116713 
1 1 1   15   17   14 o   3.0125   0.7162   13.827   4.9720   13.711   5.9338   14.100   9.1095   3.1315   0.8998   2.8934   1.1146 0.2380559 1.432493 
1 1 1   15   18    0 o   4.2745   1.1892   14.800   7.0620   0.0000   0.0000   14.800   7.0620   4.2745   1.1892   4.2745   1.1892 -0.000000 0.000000 
1 1 1   15   18    1 o   3.9822   0.4823   18.816   3.3696   21.436   4.1436   13.700   5.7900   4.5440   0.4559   3.4204   0.8501 1.123661 0.9646452 
1 1 1   15   18    2 o   5.3692   0.3075   29.877   3.3010   30.664   4.6702   29.091   4.6664   5.4423   0.4291   5.2961   0.4406 0.1462564 0.6149614 
1 1 1   15   18    3 o   5.8922   0.2929   35.903   3.4459   35.429   4.7301   36.438   5.0302   5.8557   0.4039   5.9287   0.4242 -0.7298088E-01 0.5857424 
1 1 1   15   18    4 o   4.8400   0.3305   24.879   3.1504   28.165   4.3222   21.155   4.6014   5.2092   0.4149   4.4709   0.5146 0.7382822 0.6610033 
1 1 1   15   18    5 o   3.1519   0.5444   12.164   3.4056   9.7000   5.4213   13.770   4.3771   2.8141   0.8726   3.4896   0.6511 -0.6755011 1.088769 
1 1 1   15   18    6 o   2.8225   0.9200   10.200   5.9632   10.200   5.9632   0.0000   0.0000   2.8225   0.9200  ?   ?       ?      ? 
1 1 1   15   18    7 o   2.1681   0.5160   5.2690   2.6560   7.3000   4.1123   3.8153   3.4790   2.4407   0.7605   1.8956   0.6976 0.5451136 1.032049 
1 1 1   15   18    8 o   3.3471   0.5576   12.429   3.7328   0.0000   0.0000   12.429   3.7328  ?   ?    3.3471   0.5576      ?      ? 
1 1 1   15   18    9 o   2.8665   0.7356   11.655   5.4365   12.100   7.0474   11.000   8.5436   2.9436   1.0012   2.7893   1.0781 0.1542888 1.471256 
1 1 1   15   18   10 o   2.1066   0.9472   1.3000   8.3478   0.0000   0.0000   1.3000   8.3478  ?   ?    2.1066   0.9472      ?      ? 
1 1 1   15   18   11 f   1.8795   0.8164   1.7000   5.7064   1.7000   5.7064   0.0000   0.0000   1.8795   0.8164  ?   ?       ?      ? 
1 1 1   15   18   12 o   2.1900   0.5560   5.7529   2.7221   4.4000   6.9260   6.0000   2.9603   2.1410   0.9143   2.2391   0.6329 -0.9808302E-01 1.111963 
1 1 1   15   18   13 o   3.0762   0.8412   16.507   7.1132   22.800   11.891   13.000   8.8767   3.3542   1.2780   2.7983   1.0941 0.5559783 1.682348 
1 1 1   15   19    1 o   5.9157   0.4471   38.271   5.1375   35.700   6.4589   42.700   8.4767   5.7133   0.5653   6.1181   0.6928 -0.4048839 0.8941070 
1 1 1   15   19    2 o   3.2193   0.4882   12.152   3.0445   11.617   4.1663   12.764   4.4597   3.1474   0.6816   3.2912   0.6991 -0.1437507 0.9763775 
1 1 1   15   19    3 f   2.5484   0.4779   7.6255   2.7835   2.9500   3.9290   12.337   3.9441   1.8220   0.7230   3.2747   0.6250 -1.452701 0.9557266 
1 1 1   15   19    4 o   3.6192   0.4464   14.939   3.0467   8.8559   4.0944   22.485   4.5605   2.6861   0.7390   4.5523   0.5009 -1.866236 0.8927395 
1 1 1   15   19    5 o   2.6098   0.5063   9.0044   3.1486   2.7000   5.1520   12.763   3.9780   1.9006   0.7990   3.3190   0.6221 -1.418380 1.012630 
1 1 1   15   19    6 o   2.8608   0.5182   10.361   3.0809   7.2000   4.6162   12.900   4.1371   2.4007   0.8103   3.3209   0.6461 -0.9201853 1.036374 
1 1 1   15   19    7 o   1.6346   0.6686   1.8694   3.4729   1.8694   3.4729   0.0000   0.0000   1.6346   0.6686  ?   ?       ?      ? 
1 1 1   15   19    8 o   1.8498   0.5612   1.9805   3.0442   2.3000   7.1635   1.9101   3.3630   2.0721   0.9071   1.6275   0.6609 0.4446161 1.122350 
1 1 1   15   19    9 o   1.9758   0.6132   0.2005   5.1545   5.8000   6.5935  -8.6000   8.2660   2.3003   0.9285   1.6513   0.8012 0.6490489 1.226363 
1 1 1   15   19   10 o   2.2746   0.6431   4.0273   5.5582   11.800   6.8464 -11.0000   9.5195   2.8675   0.9865   1.6816   0.8252 1.185946 1.286179 
1 1 1   15   19   11 o   2.9006   0.6978   8.3157   5.4876  -0.6000   6.7366   25.900   9.4607   1.7799   0.8196   4.0213   1.1297 -2.241372 1.395654 
1 1 1   15   20    0 o   4.0014   0.7421   13.199   4.0512   11.200   5.2647   16.100   6.3433   3.6621   1.0311   4.3408   1.0676 -0.000000 0.000000 
1 1 1   15   20    1 o   2.9076   0.5904   10.966   3.8139   14.600   5.3119   7.1000   5.4793   3.4235   0.7916   2.3916   0.8762 1.031852 1.180850 
1 1 1   15   20    2 o   2.9543   0.7263   10.599   4.2610   10.599   4.2610   0.0000   0.0000   2.9543   0.7263  ?   ?       ?      ? 
1 1 1   15   20    3 o   2.1223   0.5726   4.7397   3.5734   1.5000   5.5408   7.0466   4.6756   1.8507   0.8042   2.3940   0.8155 -0.5432837 1.145284 
1 1 1   15   20    4 o   2.3530   0.5488   7.2228   3.5757   10.089   4.0027  -4.1000   7.9564   2.9092   0.6971   1.7969   0.8479 1.112319 1.097674 
1 1 1   15   20    5 o   1.7100   0.5296   0.7447   3.4145  -2.4000   6.1732   2.1309   4.0986   1.6719   0.7750   1.7481   0.7220 -0.7618129E-01 1.059193 
1 1 1   15   20    6 o   2.8243   0.5086   9.4160   2.8665   7.9459   3.7681   11.435   4.4164   2.5697   0.7097   3.0789   0.7286 -0.5091605 1.017111 
1 1 1   15   20    8 o   1.3261   0.6477  -7.7000   5.6558  -7.7000   5.6558   0.0000   0.0000   1.3261   0.6477  ?   ?       ?      ? 
1 1 1   15   20    9 o   2.2425   0.9378   5.9000   7.0395   5.9000   7.0395   0.0000   0.0000   2.2425   0.9378  ?   ?       ?      ? 
1 1 1   15   21    1 o   2.5609   0.5210   7.3787   3.9445   15.300   5.0593  -4.9000   6.2989   3.5666   0.7337   1.5552   0.7399 2.011445 1.042030 
1 1 1   15   21    2 o   2.5029   0.6321   6.2060   4.1926   1.7000   5.2668   14.000   6.9269   1.8330   0.7902   3.1727   0.9868 -1.339742 1.264230 
1 1 1   15   21    3 o   2.3185   0.5891   6.3760   3.3941   5.5815   4.2933   7.7000   5.5422   2.1765   0.7786   2.4605   0.8842 -0.2840481 1.178128 
1 1 1   15   21    4 o   2.6376   0.5363   8.8807   3.0258   10.047   3.9478   7.2200   4.7109   2.8824   0.6933   2.3929   0.8185 0.4895487 1.072661 
1 1 1   15   21    5 o   1.8851   0.4909   2.9375   2.8897   7.1109   3.9056  -2.1109   4.2956   2.3835   0.7409   1.3867   0.6441 0.9968642 0.9817452 
1 1 1   15   21    6 o   2.1343   0.8816   5.0000   6.1127   5.0000   6.1127   0.0000   0.0000   2.1343   0.8816  ?   ?       ?      ? 
1 1 1   15   21    7 f   2.6925   0.5810   10.643   3.7853   4.8000   6.9793   13.078   4.5055   2.1437   0.9166   3.2414   0.7143 -1.097710 1.162068 
1 1 1   15   22    0 o   4.5669   1.0290   18.300   6.4970   18.300   6.4970   0.0000   0.0000   4.5669   1.0290   4.5669   1.0290 -0.000000 0.000000 
1 1 1   15   22    1 o   3.7181   0.6105   19.292   4.2725   20.428   5.0676   16.500   7.9450   4.2117   0.6016   3.2245   1.0625 0.9872108 1.220973 
1 1 1   15   22    2 o   2.1345   0.6062   5.3149   4.0413   3.1000   6.3789   6.8000   5.2234   1.9832   0.8623   2.2857   0.8522 -0.3024983 1.212380 
1 1 1   15   22    3 f   2.1867   0.9764   4.3000   8.7083   0.0000   0.0000   4.3000   8.7083  ?   ?    2.1867   0.9764      ?      ? 
1 1 1   16    0    0 o   3.9993   0.7900   12.800   4.5127   0.0000   0.0000   12.800   4.5127   3.9993   0.7900   3.9993   0.7900 -0.000000 0.000000 
1 1 1   16    0    1 o   3.0501   0.8118   7.3000   3.4043   0.0000   0.0000   7.3000   3.4043   3.0501   0.8118   3.0501   0.8118 -0.000000 0.000000 
1 1 1   16    0    2 o   3.1909   0.7621   8.0572   3.3350   0.0000   0.0000   8.0572   3.3350   3.1909   0.7621   3.1909   0.7621 -0.000000 0.000000 
1 1 1   16    0    3 o   2.1659   0.6150   2.7421   3.1399   2.0000   4.5801   3.4000   4.3128   2.0476   0.8556   2.2842   0.8836 -0.000000 0.000000 
1 1 1   16    0    4 f   4.0161   0.8794   12.900   4.9108   12.900   4.9108   0.0000   0.0000   4.0161   0.8794   4.0161   0.8794 -0.000000 0.000000 
1 1 1   16    0    5 o   4.2394   0.6265   14.702   3.8737   22.100   5.7362   8.5000   5.2522   5.1375   0.6833   3.3412   1.0504 -0.000000 0.000000 
1 1 1   16    0    6 o   3.0259   1.0719   6.6000   5.7343   0.0000   0.0000   6.6000   5.7343   3.0259   1.0719   3.0259   1.0719 -0.000000 0.000000 
1 1 1   16    0    7 o   2.2536   0.9496   2.1000   5.7236   0.0000   0.0000   2.1000   5.7236   2.2536   0.9496   2.2536   0.9496 -0.000000 0.000000 
1 1 1   16    0    8 f   4.4053   0.6615   20.551   4.6010   25.800   6.3120   14.600   6.7207   4.4890   0.6818   4.3215   1.1339 -0.000000 0.000000 
1 1 1   16    0    9 o   2.0577   0.9100   0.8000   5.7588   0.8000   5.7588   0.0000   0.0000   2.0577   0.9100   2.0577   0.9100 -0.000000 0.000000 
1 1 1   16    0   10 o   2.5553   0.6891   3.2455   3.8005   8.5000   5.9875  -0.3000   4.9183   3.3526   1.1163   1.7581   0.8084 -0.000000 0.000000 
1 1 1   16    0   11 o   2.1095   0.9291   1.1000   5.9549   0.0000   0.0000   1.1000   5.9549   2.1095   0.9291   2.1095   0.9291 -0.000000 0.000000 
1 1 1   16    0   12 o   1.6231   0.8291  -4.2000   6.5774  -4.2000   6.5774   0.0000   0.0000   1.6231   0.8291   1.6231   0.8291 -0.000000 0.000000 
1 1 1   16    0   13 o   5.1722   0.9176   22.000   7.0205   0.0000   0.0000   22.000   7.0205   5.1722   0.9176   5.1722   0.9176 -0.000000 0.000000 
1 1 1   16    0   14 o   2.5742   0.7545   3.3246   4.8986   4.2000   7.5912   2.7000   6.4123   2.7412   1.1217   2.4072   1.0093 -0.000000 0.000000 
1 1 1   16    0   15 o   3.8467   0.7274   10.971   5.3029   23.900   8.1308   1.4000   6.9954   5.4003   1.0486   2.2932   1.0085 -0.000000 0.000000 
1 1 1   16    0   16 o   0.0000   0.5214   16.747   3.9290   0.0000   0.0000   16.747   3.9290   0.0000   0.5214   0.0000   0.5214 -0.000000 0.000000 
1 1 1   16    0   17 o   4.0163   0.6878   13.303   4.1371   0.0000   0.0000   13.303   4.1371   4.0163   0.6878   4.0163   0.6878 -0.000000 0.000000 
1 1 1   16    0   19 o   1.6219   0.7630  -0.3000   4.5996   0.0000   0.0000  -0.3000   4.5996   1.6219   0.7630   1.6219   0.7630 -0.000000 0.000000 
1 1 1   16    0   20 o   3.6437   1.2845   11.900   8.1986   0.0000   0.0000   11.900   8.1986   3.6437   1.2845   3.6437   1.2845 -0.000000 0.000000 
1 1 1   16    0   21 o   1.8457   0.8963  -0.5000   6.8132   0.0000   0.0000  -0.5000   6.8132   1.8457   0.8963   1.8457   0.8963 -0.000000 0.000000 
1 1 1   16    1    0 f   2.4123   0.9237   4.0000   4.6487   0.0000   0.0000   4.0000   4.6487   2.4123   0.9237   2.4123   0.9237 -0.000000 0.000000 
1 1 1   16    1    1 o   2.8327   0.4712   8.4404   2.6645   5.3092   3.4167   13.300   4.2565   2.1965   0.6945   3.4689   0.6370 -1.272347 0.9424227 
1 1 1   16    1    2 o   1.9395   0.4492   3.8231   2.1552   5.7209   2.9250   1.5691   3.1877   2.2746   0.6241   1.6044   0.6463 0.6701578 0.8984585 
1 1 1   16    1    3 o   4.5280   0.3223   21.677   2.8427   24.594   3.8043   17.990   4.2774   4.9010   0.3881   4.1550   0.5147 0.7459970 0.6446542 
1 1 1   16    1    4 o   2.6550   0.4958   7.7051   2.4520   7.7756   2.8423   7.5000   4.8482   2.6921   0.5465   2.6178   0.8273 0.7437205E-01 0.9915348 
1 1 1   16    1    5 o   4.8024   0.3001   23.389   2.8731   21.982   3.8761   25.105   4.2803   4.6445   0.4173   4.9603   0.4315 -0.3158121 0.6002268 
1 1 1   16    1    6 o   4.4201   0.3467   20.130   3.0357   22.933   4.2526   17.218   4.3349   4.7443   0.4482   4.0959   0.5292 0.6483836 0.6934701 
1 1 1   16    1    7 o   5.0394   0.3172   26.010   3.1666   24.354   4.7194   27.367   4.2707   4.8856   0.4830   5.1932   0.4112 -0.3076587 0.6343115 
1 1 1   16    1    8 o   4.3420   0.4409   18.503   3.6887   23.300   6.3355   16.044   4.5370   4.7352   0.6690   3.9489   0.5745 0.7863498 0.8817828 
1 1 1   16    1    9 o   5.2459   0.3722   28.307   3.6831   28.200   6.3478   28.362   4.5221   5.2145   0.6087   5.2773   0.4284 -0.6279707E-01 0.7443395 
1 1 1   16    1   10 o   2.5659   0.5254   6.8125   2.9944   10.450   4.4509   3.8051   4.0472   3.0801   0.7331   2.0518   0.7529 1.028317 1.050835 
1 1 1   16    1   11 o   2.1817   0.8597   3.6000   5.5182   0.0000   0.0000   3.6000   5.5182  ?   ?    2.1817   0.8597      ?      ? 
1 1 1   16    1   12 o   2.6683   0.8265   7.8386   4.8652   7.8386   4.8652   0.0000   0.0000   2.6683   0.8265  ?   ?       ?      ? 
1 1 1   16    1   14 o   2.4639   0.5899   6.2163   3.8355   0.1000   6.5443   9.4165   4.7337   2.0148   0.8747   2.9130   0.7918 -0.8982038 1.179854 
1 1 1   16    1   15 f   3.5217   0.6575   9.7903   4.5349   26.200   9.2741   4.6336   5.1989   4.7714   1.0036   2.2720   0.8496 2.499416 1.314965 
1 1 1   16    1   16 o   2.2355   0.5081   4.2059   2.8094   9.2163   4.4381   0.8558   3.6291   2.8641   0.7616   1.6069   0.6728 1.257256 1.016192 
1 1 1   16    1   17 o   1.5867   0.4852   0.3347   2.7962  -2.8735   5.1384   1.6843   3.3328   1.5409   0.7118   1.6324   0.6597 -0.9155810E-01 0.9704684 
1 1 1   16    1   18 o   2.4188   0.5350   6.8780   3.6098  -1.3000   5.7790   12.110   4.6226   1.6812   0.7686   3.1564   0.7443 -1.475178 1.069925 
1 1 1   16    1   20 o   3.5103   0.5922   15.771   4.0755   15.089   6.2580   16.272   5.3705   3.3717   0.9078   3.6488   0.7606 -0.2770913 1.184328 
1 1 1   16    1   21 o   1.8776   0.5660   1.9466   3.8655   5.8891   5.7530  -1.2983   5.2193   2.1928   0.8734   1.5623   0.7201 0.6305524 1.132012 
1 1 1   16    2    0 o   2.3195   0.6098   3.5501   2.8997   6.0000   4.1908   1.3000   4.0164   2.8058   0.9339   1.8331   0.7843 -0.000000 0.000000 
1 1 1   16    2    1 f   2.1360   0.5353   4.5405   2.6290   4.5201   3.0459   4.6000   5.2057   2.0516   0.6565   2.2204   0.8457 -0.1688459 1.070635 
1 1 1   16    2    2 o   4.8180   0.3168   22.791   2.7114   21.463   3.1384   26.700   5.3842   4.5880   0.3420   5.0481   0.5333 -0.4601326 0.6335413 
1 1 1   16    2    3 o   1.4847   0.6257   0.5364   3.1715   0.5364   3.1715   0.0000   0.0000   1.4847   0.6257  ?   ?       ?      ? 
1 1 1   16    2    4 o   6.3057   0.2453   39.916   2.9972   38.704   3.7693   42.002   4.9425   6.1870   0.3046   6.4243   0.3847 -0.2373004 0.4906779 
1 1 1   16    2    5 o   2.3223   0.7023   5.7438   3.5393   0.0000   0.0000   5.7438   3.5393  ?   ?    2.3223   0.7023      ?      ? 
1 1 1   16    2    6 o   3.8860   0.3345   16.014   2.4176   17.308   2.9976   13.607   4.0891   4.1354   0.3624   3.6365   0.5622 0.4989240 0.6689225 
1 1 1   16    2    7 o   3.3527   0.6097   11.928   3.9377   0.0000   0.0000   11.928   3.9377  ?   ?    3.3527   0.6097      ?      ? 
1 1 1   16    2    8 o   6.6781   0.3130   43.682   4.0680   38.525   5.0900   52.800   6.7681   6.1603   0.4131   7.1960   0.4703 -1.035635 0.6259646 
1 1 1   16    2    9 f   3.7124   0.5021   14.442   3.6227   10.806   4.8116   19.200   5.5045   3.1332   0.7727   4.2916   0.6413 -1.158472 1.004158 
1 1 1   16    2   10 o   3.0969   0.6032   11.244   4.0997   5.9000   6.4862   14.800   5.2906   2.5237   0.9479   3.6701   0.7462 -1.146464 1.206393 
1 1 1   16    2   11 o   2.3602   0.6297   2.3963   4.4374  -2.9000   5.7061   10.500   7.0582   1.6713   0.7639   3.0490   1.0013 -1.377773 1.259390 
1 1 1   16    2   12 o   2.8541   0.6112   8.6001   4.1147   13.800   5.9074   3.7000   5.7346   3.4914   0.8532   2.2168   0.8755 1.274627 1.222471 
1 1 1   16    2   13 o   2.7612   1.0101   7.7000   7.2772   0.0000   0.0000   7.7000   7.2772  ?   ?    2.7612   1.0101      ?      ? 
1 1 1   16    2   14 o   2.1256   0.5852   3.3887   3.6232   4.6602   4.9464   1.9165   5.3223   2.2536   0.8315   1.9976   0.8236 0.2560052 1.170344 
1 1 1   16    2   15 f   2.5286   0.6486   4.5619   4.0885   11.100   7.4554   1.7500   4.8893   3.1398   1.0290   1.9173   0.7898 1.222498 1.297155 
1 1 1   16    2   16 o   2.2076   0.5590   4.7853   3.2443   6.5090   4.2263   2.3123   5.0623   2.4375   0.7726   1.9778   0.8079 0.4597058 1.117908 
1 1 1   16    2   17 f   2.0675   0.4942   4.4582   2.5919   1.8991   3.8648   6.5501   3.4942   1.7353   0.7071   2.3997   0.6907 -0.6643615 0.9884672 
1 1 1   16    2   18 o   2.0287   0.8524   3.3185   5.8593   0.0000   0.0000   3.3185   5.8593  ?   ?    2.0287   0.8524      ?      ? 
1 1 1   16    2   19 f   1.6822   0.5391  -0.8245   3.9160  -2.4000   6.0793   0.2929   5.1197   1.6567   0.7684   1.7077   0.7564 -0.5103815E-01 1.078236 
1 1 1   16    2   20 f   3.0457   0.6683   13.809   5.2619   4.4000   9.1000   18.534   6.4494   2.3036   1.0150   3.7878   0.8697 -1.484164 1.336643 
1 1 1   16    2   21 o   2.3012   0.7163   4.8162   6.2274   0.8000   7.8575   11.600   10.212   1.9439   0.8914   2.6584   1.1216 -0.7145078 1.432699 
1 1 1   16    3    0 o   1.8581   0.7445   1.9559   3.2304   0.0000   0.0000   1.9559   3.2304   1.8581   0.7445   1.8581   0.7445 -0.000000 0.000000 
1 1 1   16    3    1 o   2.2155   0.4675   5.8685   2.3082   7.2284   2.6294   1.3000   4.8196   2.5902   0.5255   1.8409   0.7733 0.7493687 0.9349421 
1 1 1   16    3    2 o   3.4113   0.4067   11.914   2.7749   11.914   2.7749   0.0000   0.0000   3.4113   0.4067  ?   ?       ?      ? 
1 1 1   16    3    3 o   2.3226   0.5134   5.8925   2.5287   6.4222   2.9434   4.4000   4.9408   2.4318   0.6071   2.2135   0.8281 0.2182832 1.026825 
1 1 1   16    3    4 o   3.1473   0.5710   11.011   3.5981   10.900   5.4017   11.100   4.8241   3.1247   0.8443   3.1698   0.7688 -0.4510283E-01 1.141918 
1 1 1   16    3    5 o   6.7340   0.2220   45.430   2.8964   44.413   3.6486   47.164   4.7628   6.6402   0.2747   6.8277   0.3488 -0.1875625 0.4439915 
1 1 1   16    3    6 f   2.1081   0.5486   3.8267   2.7909   3.8361   3.2488   3.8000   5.4524   1.9874   0.6797   2.2288   0.8613 -0.2414629 1.097219 
1 1 1   16    3    7 o   5.2773   0.3310   29.675   2.9823   31.041   3.4681   25.800   5.8429   5.5481   0.3125   5.0065   0.5835 0.5416327 0.6619666 
1 1 1   16    3    8 o   2.7050   0.8852   7.7000   5.5188   7.7000   5.5188   0.0000   0.0000   2.7050   0.8852  ?   ?       ?      ? 
1 1 1   16    3    9 o   3.4955   0.6934   13.238   4.6765   13.238   4.6765   0.0000   0.0000   3.4955   0.6934  ?   ?       ?      ? 
1 1 1   16    3   10 o   2.5347   0.8880   6.6000   5.5592   0.0000   0.0000   6.6000   5.5592  ?   ?    2.5347   0.8880      ?      ? 
1 1 1   16    3   11 o   3.8057   0.6489   15.848   4.7298   20.000   7.9798   13.600   5.8725   4.1488   0.9777   3.4626   0.8535 0.6862516 1.297810 
1 1 1   16    3   12 o   3.5123   0.6023   13.786   4.2172   10.909   5.7247   17.200   6.2360   3.1029   0.8812   3.9216   0.8214 -0.8187361 1.204678 
1 1 1   16    3   13 o   3.3929   0.6198   14.293   4.3176   7.0000   8.4115   16.902   5.0310   2.7690   1.0699   4.0167   0.6263 -1.247780 1.239675 
1 1 1   16    3   14 o   2.4338   0.7574   6.3543   4.0797   0.0000   0.0000   6.3543   4.0797  ?   ?    2.4338   0.7574      ?      ? 
1 1 1   16    3   15 f   2.7553   0.5791   8.6948   3.2255   9.4690   3.6754   6.1000   6.7286   2.9517   0.6410   2.5590   0.9646 0.3927329 1.158168 
1 1 1   16    3   16 o   2.4296   0.6941   3.8594   4.8934   2.0887   5.8911   7.8000   8.7883   2.0572   0.8589   2.8019   1.0905 -0.7446804 1.388119 
1 1 1   16    3   17 o   2.2204   0.6005   4.8178   3.5393   5.3000   6.2901   4.5944   4.2814   2.3300   0.9179   2.1108   0.7744 0.2192240 1.200929 
1 1 1   16    3   18 o   2.5206   0.5965   8.0979   3.4612   7.6000   6.0668   8.3382   4.2144   2.4508   0.9175   2.5903   0.7624 -0.1395299 1.192912 
1 1 1   16    3   19 o   1.7191   0.5615  -0.7921   3.7099  -2.1000   8.4181  -0.4768   4.1328   1.9350   0.8998   1.5032   0.6719 0.4317938 1.122918 
1 1 1   16    3   20 o   1.9092   0.5957   1.7992   4.2288  -3.0000   8.7876   3.2455   4.8241   1.8982   0.8943   1.9202   0.7870 -0.2197266E-01 1.191316 
1 1 1   16    3   21 o   2.4481   0.5491   7.7396   4.1177  -4.8000   7.1741   13.900   5.0284   1.6170   0.7748   3.2793   0.7784 -1.662292 1.098258 
1 1 1   16    4    0 o   1.8858   0.5582   1.0267   2.8557  -1.6000   3.9510   3.9000   4.1323   1.3860   0.6775   2.3857   0.8873 -0.000000 0.000000 
1 1 1   16    4    1 o   1.9400   0.6628   3.7487   3.0892   3.7487   3.0892   0.0000   0.0000   1.9400   0.6628  ?   ?       ?      ? 
1 1 1   16    4    2 o   4.2135   0.2567   18.093   2.1527   18.780   2.9398   17.300   3.1611   4.3036   0.3415   4.1233   0.3833 0.1803875 0.5134121 
1 1 1   16    4    3 o   2.8796   0.7238   9.1000   4.1640   0.0000   0.0000   9.1000   4.1640  ?   ?    2.8796   0.7238      ?      ? 
1 1 1   16    4    4 o   5.2728   0.3049   27.139   2.8494   25.859   3.2988   30.900   5.6545   5.0586   0.3261   5.4870   0.5153 -0.4284739 0.6097645 
1 1 1   16    4    5 f   2.8716   0.5064   9.0446   2.8901   9.7456   3.8147   8.1000   4.4281   3.0103   0.6524   2.7329   0.7747 0.2774167 1.012801 
1 1 1   16    4    6 o   3.4974   0.3896   12.968   2.6017   10.952   3.8692   14.632   3.5150   3.2047   0.6261   3.7900   0.4637 -0.5852821 0.7791437 
1 1 1   16    4    7 o   3.6439   0.5031   13.151   2.7392   12.655   2.9935   15.700   6.7907   3.5298   0.4240   3.7581   0.9126 -0.2282846 1.006291 
1 1 1   16    4    8 o   2.3703   0.6477   4.4891   4.3582   4.0000   6.4499   4.9000   5.9121   2.3516   0.9286   2.3889   0.9033 -0.3729272E-01 1.295460 
1 1 1   16    4    9 o   2.0087   0.5940   1.5024   4.0072  -0.2000   6.2358   2.7000   5.2300   1.9515   0.8505   2.0659   0.8294 -0.1144271 1.187956 
1 1 1   16    4   10 o   2.4587   0.6020   6.2733   3.7491   8.2551   4.7237   2.9000   6.1630   2.7291   0.8082   2.1883   0.8924 0.5407925 1.203970 
1 1 1   16    4   11 o   2.7551   0.6219   8.1598   3.8065   7.0842   4.8981   9.8000   6.0485   2.5600   0.8338   2.9502   0.9229 -0.3902071 1.243726 
1 1 1   16    4   12 o   3.0106   0.7369   9.9402   5.4141   9.1000   7.6128   10.800   7.7013   2.9184   1.0376   3.1027   1.0466 -0.1842990 1.473749 
1 1 1   16    4   13 o   2.8266   0.6930   7.1874   5.4657  -0.8000   7.9638   14.300   7.5151   2.1387   0.9456   3.5145   1.0134 -1.375774 1.386023 
1 1 1   16    4   14 o   2.5810   0.5904   6.9760   3.6829   3.5000   5.4152   9.9674   5.0236   2.1702   0.8527   2.9918   0.8167 -0.8215864 1.180742 
1 1 1   16    4   15 o   1.8959   0.5506   1.3323   3.3753   3.6965   5.1570  -0.4396   4.4644   2.1534   0.8361   1.6384   0.7167 0.5149716 1.101235 
1 1 1   16    4   16 o   2.0491   0.5495   2.8263   2.9799   1.0994   3.5974   6.6013   5.3189   1.6202   0.6733   2.4779   0.8686 -0.8576947 1.098998 
1 1 1   16    4   17 o   2.1291   0.6149   3.9141   3.6932   2.0000   8.2172   4.3987   4.1343   2.1986   0.9668   2.0596   0.7601 0.1390278 1.229785 
1 1 1   16    4   18 f   2.6029   0.6431   7.4138   3.3971   12.700   7.9668   6.2390   3.7556   2.9365   1.0595   2.2692   0.7293 0.6672487 1.286237 
1 1 1   16    4   19 f   2.4980   0.8272   7.7497   4.8140   0.0000   0.0000   7.7497   4.8140  ?   ?    2.4980   0.8272      ?      ? 
1 1 1   16    4   20 o   2.8571   0.6813   8.4257   4.7149   21.600   8.6208   2.8029   5.6319   3.7788   1.0842   1.9354   0.8254 1.843326 1.362611 
1 1 1   16    5    0 f   5.2496   0.4159   26.704   3.6414   18.800   5.2943   33.800   5.0165   4.7665   0.7037   5.7326   0.4437 -0.000000 0.000000 
1 1 1   16    5    1 o   2.3722   0.4529   6.5581   2.2893   8.2468   2.7928   3.1000   3.9966   2.7895   0.5197   1.9550   0.7419 0.8344092 0.9058211 
1 1 1   16    5    2 o   6.0276   0.2495   36.647   2.9926   42.112   4.3752   31.844   4.1022   6.4510   0.3391   5.6042   0.3660 0.8467917 0.4989419 
1 1 1   16    5    3 f   2.6834   0.4012   7.2410   2.1801   12.210   3.3603   3.6291   2.8649   3.4551   0.4863   1.9117   0.6384 1.543447 0.8024896 
1 1 1   16    5    4 o   1.7635   0.5345   0.0917   3.2231   1.2000   5.4630  -0.5000   3.9918   1.9682   0.8248   1.5587   0.6799 0.4095539 1.068904 
1 1 1   16    5    5 f   1.7121   0.4697  -0.6896   2.4340  -3.4717   2.9232   5.6000   4.3951   1.0687   0.5072   2.3556   0.7907 -1.286935 0.9393480 
1 1 1   16    5    6 o   2.8752   0.6062   7.7546   3.7964   13.800   6.3549   4.4000   4.7339   3.5281   0.8983   2.2223   0.8144 1.305797 1.212489 
1 1 1   16    5    7 o   3.3326   0.4053   11.253   2.6014   10.010   3.3004   13.291   4.2271   3.0765   0.5569   3.5887   0.5889 -0.5122232 0.8105552 
1 1 1   16    5    8 o   3.0907   0.6102   10.889   3.8940   12.052   4.8582   8.8000   6.5122   3.3142   0.7504   2.8672   0.9624 0.4470856 1.220399 
1 1 1   16    5    9 o   2.1570   0.6050   3.1561   3.9899   0.4000   6.2041   5.1000   5.2103   1.9867   0.8571   2.3272   0.8542 -0.3405041 1.210059 
1 1 1   16    5   10 f   3.4754   0.4496   12.887   2.9918   21.351   4.5098   6.2346   3.9983   4.5482   0.4958   2.4025   0.7501 2.145674 0.8991603 
1 1 1   16    5   11 o   1.9424   0.7866   2.2316   4.7494   2.2316   4.7494   0.0000   0.0000   1.9424   0.7866  ?   ?       ?      ? 
1 1 1   16    5   12 o   2.9565   0.5142   8.8880   3.0298   13.963   4.9668   5.8802   3.8236   3.5692   0.7206   2.3439   0.7338 1.225284 1.028498 
1 1 1   16    5   13 o   1.9543   0.8435   0.3000   6.0134   0.0000   0.0000   0.3000   6.0134  ?   ?    1.9543   0.8435      ?      ? 
1 1 1   16    5   14 o   2.7167   0.6919   7.1782   5.0437   10.600   6.8024   3.0000   7.5166   3.0757   0.9808   2.3577   0.9760 0.7179940 1.383701 
1 1 1   16    5   15 o   2.8524   0.7108   8.7360   5.1332   11.000   7.1302   6.3000   7.3960   3.0961   1.0059   2.6088   1.0045 0.4873304 1.421571 
1 1 1   16    5   16 o   2.1313   0.6255   1.6069   3.9254   6.9000   7.7369  -0.2279   4.5553   2.6176   1.0220   1.6450   0.7216 0.9726045 1.251072 
1 1 1   16    5   17 o   2.1252   0.5776   4.5861   3.0564   4.7570   3.4161   3.9000   6.8429   2.0585   0.6970   2.1919   0.9211 -0.1333978 1.155103 
1 1 1   16    5   18 o   2.3315   0.6389   6.1811   4.2371   8.9000   6.5550   4.2298   5.5531   2.5848   0.9565   2.0782   0.8472 0.5065823 1.277754 
1 1 1   16    5   19 o   3.1163   0.6588   13.273   4.6897   16.891   6.2767   8.7000   7.0559   3.6337   0.8743   2.5988   0.9859 1.034896 1.317687 
1 1 1   16    5   20 o   1.8179   0.5256   2.8995   3.0841   4.0616   3.9313   1.0399   4.9733   1.9254   0.7346   1.7104   0.7521 0.2150739 1.051289 
1 1 1   16    6    0 o   2.1244   0.8305   2.7000   3.8701   2.7000   3.8701   0.0000   0.0000   2.1244   0.8305   2.1244   0.8305 -0.000000 0.000000 
1 1 1   16    6    1 o   5.3853   0.2875   29.738   2.9434   30.415   3.6606   28.500   4.9507   5.4863   0.3336   5.2843   0.4684 0.2020226 0.5750867 
1 1 1   16    6    2 o   3.1680   0.5032   11.066   3.2278   14.600   4.4130   7.0000   4.7335   3.7621   0.5865   2.5739   0.8179 1.188181 1.006441 
1 1 1   16    6    3 f   5.4093   0.2575   29.662   2.7776   27.066   3.9301   32.253   3.9261   5.1696   0.3801   5.6491   0.3475 -0.4794984 0.5150203 
1 1 1   16    6    4 o   3.0537   0.4215   9.6748   2.4269   10.194   4.0712   9.3885   3.0227   3.0759   0.6799   3.0316   0.4985 0.4429102E-01 0.8430816 
1 1 1   16    6    5 o   2.6501   0.5741   7.8183   3.6282   1.9000   6.3402   10.700   4.4241   2.1570   0.8950   3.1432   0.7193 -0.9861994 1.148210 
1 1 1   16    6    6 o   3.5856   0.3989   11.094   2.5583   7.3196   2.9941   21.300   4.9238   2.6160   0.5867   4.5553   0.5404 -1.939279 0.7977124 
1 1 1   16    6    7 o   4.0785   0.5559   17.164   4.5343   17.164   4.5343   0.0000   0.0000   4.0785   0.5559  ?   ?       ?      ? 
1 1 1   16    6    8 o   2.6477   0.5105   6.7226   2.3389   6.0551   2.6048   9.5000   5.3133   2.3729   0.5582   2.9224   0.8548 -0.5494628 1.020949 
1 1 1   16    6    9 o   4.9059   0.2745   24.314   2.5260   23.908   3.0691   25.167   4.4474   4.8586   0.3158   4.9532   0.4489 -0.9458113E-01 0.5489191 
1 1 1   16    6   10 o   3.7226   0.4580   17.027   2.9314   20.822   3.6062   9.6344   5.0328   4.5162   0.3992   2.9289   0.8243 1.587346 0.9159296 
1 1 1   16    6   11 o   2.9111   0.6179   10.396   4.0248   12.656   4.5777   2.7000   8.4483   3.4010   0.6964   2.4213   1.0208 0.9796686 1.235722 
1 1 1   16    6   12 o   2.4515   0.8364   6.2301   4.9195   6.2301   4.9195   0.0000   0.0000   2.4515   0.8364  ?   ?       ?      ? 
1 1 1   16    6   13 o   1.8888   0.5655   0.9100   3.6240   0.7195   4.6648   1.2000   5.7559   1.7843   0.7557   1.9934   0.8416 -0.2090317 1.131088 
1 1 1   16    6   14 o   2.7793   0.4693   7.4653   2.5144   5.0638   3.0617   12.440   4.4067   2.1764   0.6521   3.3821   0.6751 -1.205716 0.9385990 
1 1 1   16    6   15 o   3.3024   0.4359   12.359   2.7025   14.729   3.5274   8.9914   4.2050   3.7746   0.4673   2.8301   0.7360 0.9444783 0.8717883 
1 1 1   16    6   16 o   3.0110   0.5024   10.331   2.9269   10.140   3.7566   10.626   4.6691   3.0051   0.6444   3.0168   0.7710 -0.1174998E-01 1.004789 
1 1 1   16    6   17 o   2.5521   0.6931   7.9621   4.9008   6.2000   6.3295   10.600   7.7442   2.3304   0.9199   2.7739   1.0370 -0.4435289 1.386238 
1 1 1   16    6   18 o   1.8266   0.5555   1.7895   3.5710   0.9742   6.0397   2.2276   4.4278   1.8626   0.8235   1.7906   0.7458 0.7204998E-01 1.111022 
1 1 1   16    6   19 o   1.7222   0.5319   0.4949   3.3990   2.8341   5.4478  -0.9960   4.3493   1.9517   0.8211   1.4927   0.6763 0.4590417 1.063727 
1 1 1   16    6   20 o   1.9398   0.6112   1.4285   4.6295   5.1000   7.6422  -0.7000   5.8187   2.2030   0.9508   1.6766   0.7682 0.5263437 1.222379 
1 1 1   16    7    0 o   4.7610   0.4400   18.834   3.4360   20.000   5.0130   17.800   4.7188   4.8900   0.6177   4.6319   0.6269 -0.000000 0.000000 
1 1 1   16    7    1 o   2.1387   0.7279   4.5000   3.7259   4.5000   3.7259   0.0000   0.0000   2.1387   0.7279  ?   ?       ?      ? 
1 1 1   16    7    2 o   2.3431   0.5781   5.8658   2.6925   5.8658   2.6925   0.0000   0.0000   2.3431   0.5781  ?   ?       ?      ? 
1 1 1   16    7    3 o   4.8921   0.2668   24.636   2.5533   21.871   3.9088   26.694   3.3722   4.6414   0.4211   5.1429   0.3279 -0.5014992 0.5336633 
1 1 1   16    7    4 o   3.7677   0.3347   13.890   2.4694   18.400   3.9584   11.016   3.1596   4.2494   0.4658   3.2861   0.4808 0.9633443 0.6693738 
1 1 1   16    7    5 o   4.8302   0.3052   23.625   2.7005   23.466   3.2238   24.000   4.9444   4.8193   0.3345   4.8411   0.5107 -0.2175379E-01 0.6104498 
1 1 1   16    7    6 o   2.4545   0.5461   6.4117   2.9769   6.7082   3.9041   6.0000   4.6011   2.4943   0.7337   2.4147   0.8090 0.7960081E-01 1.092124 
1 1 1   16    7    7 o   2.7708   0.5896   8.4397   3.5123   8.5423   4.6247   8.3000   5.3989   2.7832   0.7926   2.7583   0.8732 0.2493811E-01 1.179260 
1 1 1   16    7    8 o   5.0927   0.3349   24.539   2.9044   22.785   3.2807   30.900   6.2461   4.7378   0.3462   5.4475   0.5733 -0.7097063 0.6697303 
1 1 1   16    7    9 o   5.0698   0.3262   22.151   2.7873   19.042   3.1040   35.100   6.3342   4.3273   0.3587   5.8123   0.5449 -1.485047 0.6523383 
1 1 1   16    7   10 o   2.0844   0.5476   3.3796   2.3327   3.0883   2.5225   5.1000   6.1292   1.7678   0.5990   2.4010   0.9169 -0.6332773 1.095215 
1 1 1   16    7   11 o   2.2400   0.6232   3.7446   3.5257   4.2000   7.6795   3.6229   3.9686   2.4655   0.9996   2.0145   0.7445 0.4509900 1.246396 
1 1 1   16    7   12 o   2.2388   0.6352   2.4633   3.8331   6.7000   7.7432   1.0882   4.4115   2.6995   1.0307   1.7781   0.7429 0.9213910 1.270475 
1 1 1   16    7   13 f   3.3760   0.6236   10.676   5.5912  -3.5000   7.8203   25.500   7.9970   1.9646   0.8965   4.7874   0.8671 -2.822773 1.247276 
1 1 1   16    7   14 o   2.7239   0.9814   7.7000   6.8332   0.0000   0.0000   7.7000   6.8332  ?   ?    2.7239   0.9814      ?      ? 
1 1 1   16    7   15 o   1.7983   0.5216   0.0840   3.2785  -3.9588   4.4393   4.9345   4.8626   1.3598   0.6391   2.2369   0.8245 -0.8770982 1.043226 
1 1 1   16    7   16 o   2.6601   0.5159   8.1989   2.5954   8.1769   2.9960   8.2650   5.1955   2.7053   0.5716   2.6149   0.8591 0.9036756E-01 1.031871 
1 1 1   16    7   17 o   2.7023   0.6185   9.7372   4.0946   5.6000   6.2249   12.893   5.4363   2.2470   0.9039   3.1576   0.8444 -0.9105964 1.236943 
1 1 1   16    7   18 o   3.3066   0.6763   14.212   4.4924   13.278   5.4050   16.300   8.0794   3.2473   0.8293   3.3658   1.0684 -0.1184673 1.352509 
1 1 1   16    7   19 o   1.9894   0.5289   3.8465   2.5586   3.1099   2.9601   6.0223   5.0875   1.7370   0.6428   2.2417   0.8400 -0.5047055 1.057720 
1 1 1   16    7   20 o   2.8677   0.6906   13.317   5.1375   7.2000   10.398   15.292   5.9091   2.3974   1.0690   3.3381   0.8746 -0.9406779 1.381207 
1 1 1   16    8    0 o   1.5889   0.7353  -0.5000   4.1239  -0.5000   4.1239   0.0000   0.0000   1.5889   0.7353   1.5889   0.7353 -0.000000 0.000000 
1 1 1   16    8    1 o   2.8736   0.6670   8.9000   3.7598   8.9000   3.7598   0.0000   0.0000   2.8736   0.6670  ?   ?       ?      ? 
1 1 1   16    8    2 o   3.0167   0.3980   9.2249   2.3266   11.700   3.6538   7.5370   3.0173   3.3769   0.5410   2.6565   0.5838 0.7204525 0.7959610 
1 1 1   16    8    3 o   3.7163   0.4527   15.711   2.8810   12.000   5.2617   17.300   3.4429   3.3058   0.8036   4.1267   0.4172 -0.8208504 0.9054559 
1 1 1   16    8    4 o   1.8466   0.4831   2.8585   2.2559   3.0000   3.9686   2.7909   2.7420   1.9441   0.7389   1.7491   0.6226 0.1950649 0.9662389 
1 1 1   16    8    5 o   2.6806   0.4535   7.9662   2.1775   8.3883   2.4913   6.6000   4.4820   2.8677   0.4344   2.4935   0.7962 0.3742058 0.9070122 
1 1 1   16    8    6 o   2.9456   0.4730   9.5770   2.4614   9.9293   2.8355   8.5000   4.9579   3.1140   0.4553   2.7773   0.8293 0.3367131 0.9460156 
1 1 1   16    8    7 o   1.9653   0.5857   1.3962   3.8755  -4.4000   7.6461   3.4000   4.4957   1.8856   0.8700   2.0450   0.7842 -0.1594076 1.171317 
1 1 1   16    8    8 o   5.6693   0.3429   32.881   3.7517   32.183   4.7044   34.100   6.2186   5.6087   0.4194   5.7299   0.5426 -0.1212077 0.6858134 
1 1 1   16    8    9 o   1.8515   0.5542   0.9173   3.5542  -2.5000   6.1875   2.6000   4.3419   1.7753   0.8052   1.9278   0.7616 -0.1525208 1.108356 
1 1 1   16    8   10 f   3.4644   0.6326   14.872   4.6456   7.1000   8.4837   18.200   5.5520   2.7770   1.0740   4.1518   0.6686 -1.374762 1.265151 
1 1 1   16    8   11 o   2.4008   0.5334   5.1959   2.5546   4.0396   2.9360   8.8000   5.1834   1.9829   0.6455   2.8186   0.8493 -0.8357290 1.066791 
1 1 1   16    8   12 o   3.2165   0.8454   11.600   5.5099   0.0000   0.0000   11.600   5.5099  ?   ?    3.2165   0.8454      ?      ? 
1 1 1   16    8   13 o   2.6869   0.5406   6.8188   3.7532   14.485   5.2988  -0.9000   5.3170   3.6236   0.7556   1.7503   0.7733 1.873359 1.081168 
1 1 1   16    8   14 o   2.0815   0.5715   2.7844   3.4860   0.3420   4.5652   6.2000   5.3987   1.7143   0.7374   2.4488   0.8734 -0.7344260 1.143084 
1 1 1   16    8   15 o   1.9201   0.6174  -1.6527   5.0123  -1.8000   6.3061  -1.4000   8.2598   1.7879   0.8117   2.0523   0.9307 -0.2644522 1.234885 
1 1 1   16    8   16 o   2.5314   0.6344   7.9918   4.0346   7.0196   5.6517   9.0022   5.7615   2.4120   0.8890   2.6509   0.9052 -0.2388453 1.268721 
1 1 1   16    8   17 f   1.7913   0.5292   2.6944   2.4360   3.3000   2.5407  -4.2000   8.5725   1.7440   0.6009   1.8386   0.8713 -0.9453905E-01 1.058460 
1 1 1   16    8   18 f   1.7860   0.5571   0.4681   3.9810   2.6768   4.9669  -3.5000   6.6574   1.8982   0.7902   1.6738   0.7854 0.2244724 1.114137 
1 1 1   16    8   19 o   2.6333   0.5281   8.7678   4.0489  -3.6464   6.5337   16.507   5.1588   1.6101   0.7624   3.6566   0.7310 -2.046519 1.056185 
1 1 1   16    9    0 f   2.7997   0.3653   29.797   3.7408   26.800   5.5454   32.300   5.0675   0.0000   0.5679   5.5994   0.4596 -0.000000 0.000000 
1 1 1   16    9    1 o   1.4363   0.6187  -0.1000   3.2234  -0.1000   3.2234   0.0000   0.0000   1.4363   0.6187  ?   ?       ?      ? 
1 1 1   16    9    2 o   4.2240   0.3613   19.093   2.6896   16.600   5.0144   20.100   3.1868   3.9940   0.6277   4.4540   0.3577 -0.4600079 0.7225209 
1 1 1   16    9    4 o   1.7039   0.7065   1.1000   3.9478   1.1000   3.9478   0.0000   0.0000   1.7039   0.7065  ?   ?       ?      ? 
1 1 1   16    9    5 o   4.3846   0.3700   20.192   2.7595   20.517   3.1792   19.200   5.5567   4.4956   0.3536   4.2735   0.6501 0.2220764 0.7400640 
1 1 1   16    9    6 o   2.6887   0.5478   7.7533   2.8459   0.0000   0.0000   7.7533   2.8459  ?   ?    2.6887   0.5478      ?      ? 
1 1 1   16    9    7 o   1.5858   0.6774   0.3000   3.8050   0.0000   0.0000   0.3000   3.8050  ?   ?    1.5858   0.6774      ?      ? 
1 1 1   16    9    8 o   2.2734   0.8506   4.7000   5.2119   0.0000   0.0000   4.7000   5.2119  ?   ?    2.2734   0.8506      ?      ? 
1 1 1   16    9    9 o   2.3491   0.6321   4.8513   4.1348   3.2000   6.4555   6.0000   5.3843   2.2506   0.9151   2.4475   0.8723 -0.1969175 1.264233 
1 1 1   16    9   10 o   2.7017   1.0769   5.9000   8.7521   5.9000   8.7521   0.0000   0.0000   2.7017   1.0769  ?   ?       ?      ? 
1 1 1   16    9   11 o   2.5213   0.5740   6.8530   3.3181   7.8778   4.3330   5.4000   5.1594   2.6785   0.7687   2.3641   0.8527 0.3143418 1.148003 
1 1 1   16    9   12 f   3.1399   0.6668   9.4015   4.5925   17.800   7.8317   5.0000   5.6696   3.9217   0.9965   2.3580   0.8862 1.563760 1.333502 
1 1 1   16    9   13 o   1.7255   0.5041   3.1469   1.8489   3.1469   1.8489   0.0000   0.0000   1.7255   0.5041  ?   ?       ?      ? 
1 1 1   16    9   14 o   1.4396   0.5309   1.7971   2.0157   1.7971   2.0157   0.0000   0.0000   1.4396   0.5309  ?   ?       ?      ? 
1 1 1   16    9   15 o   2.6332   1.0856   7.5000   9.2461   0.0000   0.0000   7.5000   9.2461  ?   ?    2.6332   1.0856      ?      ? 
1 1 1   16    9   16 o   2.4946   0.6957   7.6362   4.6461   7.5623   5.2571   7.9000   9.9298   2.4417   0.8628   2.5475   1.0914 -0.1057913 1.391313 
1 1 1   16    9   17 o   1.7989   0.8192  -0.8552   6.4846   0.0000   0.0000  -0.8552   6.4846  ?   ?    1.7989   0.8192      ?      ? 
1 1 1   16    9   18 o   1.7317   0.5479  -2.3750   3.4019   6.0000   6.9025  -5.0619   3.9097   2.3109   0.9436   1.1524   0.5572 1.158517 1.095858 
1 1 1   16    9   19 o   2.9117   0.5794   10.389   3.6968   17.741   5.9460   5.7559   4.7199   3.6683   0.8299   2.1551   0.8088 1.513153 1.158813 
1 1 1   16   10    0 o   2.0329   0.5201   16.758   3.4234   20.100   4.7676   13.200   4.9189   0.0000   0.5788   4.0658   0.8643 -0.000000 0.000000 
1 1 1   16   10    1 o   1.6103   0.4494   1.6975   2.1027   1.2000   3.4320   1.9965   2.6605   1.6227   0.6643   1.5978   0.6055 0.2486777E-01 0.8988917 
1 1 1   16   10    2 o   6.0865   0.2270   37.580   2.7567   39.241   3.8328   35.801   3.9680   6.2291   0.3077   5.9439   0.3338 0.2852049 0.4539422 
1 1 1   16   10    3 o   2.4249   0.6920   6.4000   3.5215   6.4000   3.5215   0.0000   0.0000   2.4249   0.6920  ?   ?       ?      ? 
1 1 1   16   10    4 o   7.1944   0.2110   52.365   3.0285   57.265   4.3234   47.645   4.2435   7.5279   0.2872   6.8609   0.3093 0.6670208 0.4220186 
1 1 1   16   10    5 o   3.1497   0.5158   10.888   3.1628   11.800   4.8241   10.200   4.1886   3.2574   0.7552   3.0419   0.7026 0.2155018 1.031504 
1 1 1   16   10    6 o   5.3231   0.3075   28.299   2.8669   27.528   3.3124   30.600   5.7233   5.2123   0.3177   5.4339   0.5266 -0.2215772 0.6150668 
1 1 1   16   10    7 o   3.3578   0.4919   11.915   2.5830   11.760   2.8592   12.600   6.0246   3.3909   0.4216   3.3248   0.8889 0.6608224E-01 0.9837818 
1 1 1   16   10    8 o   3.0081   0.5125   11.008   3.0976   5.6000   5.5934   13.400   3.7202   2.4151   0.8852   3.6011   0.5165 -1.185936 1.024915 
1 1 1   16   10    9 o   2.9701   0.5412   7.9394   3.3944   3.3491   4.1588   17.100   5.8749   2.0014   0.7574   3.9389   0.7734 -1.937504 1.082491 
1 1 1   16   10   10 o   3.5039   0.5251   9.3500   2.6582   7.6602   2.8429   21.100   7.4968   2.6759   0.5496   4.3319   0.8949 -1.656083 1.050204 
1 1 1   16   10   11 o   2.3856   0.8601   5.5256   5.2484   5.5256   5.2484   0.0000   0.0000   2.3856   0.8601  ?   ?       ?      ? 
1 1 1   16   10   12 o   3.4182   0.8346   13.200   5.6564   13.200   5.6564   0.0000   0.0000   3.4182   0.8346  ?   ?       ?      ? 
1 1 1   16   10   13 o   2.0944   0.8703   2.4000   6.0086   2.4000   6.0086   0.0000   0.0000   2.0944   0.8703  ?   ?       ?      ? 
1 1 1   16   10   14 o   3.4783   1.0457   15.700   7.8638   0.0000   0.0000   15.700   7.8638  ?   ?    3.4783   1.0457      ?      ? 
1 1 1   16   10   15 o   2.2450   0.6469   5.2270   4.5721   3.8000   7.3662   6.1213   5.8312   2.1859   0.9384   2.3041   0.8906 -0.1182115 1.293742 
1 1 1   16   10   16 o   2.4054   0.8817   7.1840   5.5496   0.0000   0.0000   7.1840   5.5496  ?   ?    2.4054   0.8817      ?      ? 
1 1 1   16   10   17 f   2.4420   0.6217   6.4189   4.1677   1.9737   5.6065   11.909   6.2308   1.8998   0.8172   2.9842   0.9372 -1.084407 1.243438 
1 1 1   16   10   18 o   3.1981   0.6837   12.404   4.2409   0.0000   0.0000   12.404   4.2409  ?   ?    3.1981   0.6837      ?      ? 
1 1 1   16   11    0 f   2.7110   0.8813   5.5000   3.7066   0.0000   0.0000   5.5000   3.7066   2.7110   0.8813   2.7110   0.8813 -0.000000 0.000000 
1 1 1   16   11    1 o   3.6210   0.3178   13.459   2.3004   13.312   3.2949   13.600   3.2132   3.6000   0.4576   3.6421   0.4411 -0.4219317E-01 0.6356184 
1 1 1   16   11    2 o   2.5832   0.5167   7.2256   2.8424   5.3000   3.9030   9.4000   4.1476   2.2512   0.7448   2.9151   0.7165 -0.6639349 1.033488 
1 1 1   16   11    3 o   2.7776   0.8117   8.6000   4.7930   8.6000   4.7930   0.0000   0.0000   2.7776   0.8117  ?   ?       ?      ? 
1 1 1   16   11    4 o   2.8411   0.3595   8.4457   1.9998   7.9234   2.7578   9.0250   2.9042   2.7243   0.5252   2.9579   0.4909 -0.2336583 0.7189081 
1 1 1   16   11    5 o   1.9472   0.7726   2.6000   4.4854   0.0000   0.0000   2.6000   4.4854  ?   ?    1.9472   0.7726      ?      ? 
1 1 1   16   11    6 o   7.4265   0.3455   57.851   5.0313   65.500   6.8171   48.700   7.4566   8.0018   0.4260   6.8512   0.5442 1.150547 0.6910768 
1 1 1   16   11    7 o   3.4074   0.6691   13.692   4.5561   11.200   8.4915   14.700   5.3990   3.1682   1.0982   3.6466   0.7647 -0.4783714 1.338197 
1 1 1   16   11    8 o   4.0643   0.4032   17.322   3.2115   16.239   4.9675   18.100   4.2095   3.9370   0.6309   4.1915   0.5021 -0.2545929 0.8063243 
1 1 1   16   11    9 o   2.1384   0.5452   4.9077   2.3389   4.9077   2.3389   0.0000   0.0000   2.1384   0.5452  ?   ?       ?      ? 
1 1 1   16   11   10 o   2.2902   1.0007   0.2000   8.6839   0.2000   8.6839   0.0000   0.0000   2.2902   1.0007  ?   ?       ?      ? 
1 1 1   16   11   11 o   2.5793   0.6050   6.6198   3.7670   3.6919   5.0477   10.300   5.6593   2.1402   0.8283   3.0185   0.8820 -0.8783762 1.209948 
1 1 1   16   11   12 o   1.9973   0.8153   2.4312   5.1496   2.4312   5.1496   0.0000   0.0000   1.9973   0.8153  ?   ?       ?      ? 
1 1 1   16   11   13 o   2.2293   0.6180   4.1766   4.3065   7.2269   5.3914  -1.2000   7.1578   2.5240   0.8750   1.9346   0.8728 0.5894257 1.235912 
1 1 1   16   11   14 o   2.5641   0.9122   8.2000   5.8859   0.0000   0.0000   8.2000   5.8859  ?   ?    2.5641   0.9122      ?      ? 
1 1 1   16   11   15 f   2.4325   1.0572   6.3000   9.5784   0.0000   0.0000   6.3000   9.5784  ?   ?    2.4325   1.0572      ?      ? 
1 1 1   16   11   16 o   2.1615   0.6791   0.8387   5.4163  -2.3000   6.4820   8.1000   9.8592   1.7166   0.7952   2.6065   1.1010 -0.8899014 1.358125 
1 1 1   16   11   17 o   2.8948   0.6231   12.484   4.5897   16.062   5.3862   3.0000   8.7698   3.5996   0.7714   2.1900   0.9788 1.409580 1.246194 
1 1 1   16   11   18 o   1.9873   0.5534   4.1383   3.6861  -5.5000   7.7050   6.9991   4.1977   1.6468   0.7927   2.3279   0.7725 -0.6811882 1.106861 
1 1 1   16   12    0 o   4.3212   0.7744   15.200   4.9334   0.0000   0.0000   15.200   4.9334   4.3212   0.7744   4.3212   0.7744 -0.000000 0.000000 
1 1 1   16   12    1 o   2.1675   0.4434   5.0693   2.0304   4.7920   3.0128   5.3000   2.7483   2.1214   0.6493   2.2136   0.6040 -0.9224343E-01 0.8867960 
1 1 1   16   12    3 o   4.9495   0.3239   24.472   3.0548   23.014   3.7388   27.400   5.2980   4.7506   0.3935   5.1483   0.5145 -0.3976336 0.6477695 
1 1 1   16   12    4 o   2.1971   0.8570   3.8000   5.4376   0.0000   0.0000   3.8000   5.4376  ?   ?    2.1971   0.8570      ?      ? 
1 1 1   16   12    5 o   3.8206   0.4143   14.907   3.1657   14.907   3.1657   0.0000   0.0000   3.8206   0.4143  ?   ?       ?      ? 
1 1 1   16   12    7 f   1.9245   0.7912   1.8000   4.8933   1.8000   4.8933   0.0000   0.0000   1.9245   0.7912  ?   ?       ?      ? 
1 1 1   16   12    8 f   2.1519   0.4560   4.9386   2.1142   5.1375   2.8517   4.6958   3.1503   2.1877   0.6222   2.1160   0.6667 0.7170939E-01 0.9119182 
1 1 1   16   12    9 o   3.8894   0.5376   16.407   3.9578   16.353   4.9812   16.500   6.5181   3.9516   0.6303   3.8273   0.8711 0.1243038 1.075213 
1 1 1   16   12   10 o   1.8996   0.7922   1.4622   5.0037   1.4622   5.0037   0.0000   0.0000   1.8996   0.7922  ?   ?       ?      ? 
1 1 1   16   12   11 o   4.3312   0.4765   20.503   3.8661   13.720   5.3188   28.100   5.6294   3.4809   0.7830   5.1814   0.5432 -1.700414 0.9529568 
1 1 1   16   12   12 o   1.7442   0.5383  -0.9293   3.4844  -3.2719   4.3622   3.2000   5.7915   1.3781   0.6431   2.1102   0.8633 -0.7320822 1.076532 
1 1 1   16   12   13 o   3.5672   1.1314   18.300   9.0608   18.300   9.0608   0.0000   0.0000   3.5672   1.1314  ?   ?       ?      ? 
1 1 1   16   12   14 o   2.5605   0.9345   8.6557   6.2241   8.6557   6.2241   0.0000   0.0000   2.5605   0.9345  ?   ?       ?      ? 
1 1 1   16   12   15 o   3.1173   1.1779   15.000   10.048   15.000   10.048   0.0000   0.0000   3.1173   1.1779  ?   ?       ?      ? 
1 1 1   16   12   16 o   2.6342   0.6322   6.2173   4.6433   17.700   7.3820  -1.3000   5.9728   3.5686   0.9962   1.6997   0.7786 1.868847 1.264409 
1 1 1   16   12   17 o   2.1782   0.6370   3.7428   5.2846   10.400   6.8147  -6.3000   8.3700   2.6641   0.9770   1.6924   0.8175 0.9716231 1.273935 
1 1 1   16   13    0 o   3.6883   0.6452   10.693   3.2577   10.300   4.5674   11.100   4.6479   3.6250   0.9207   3.7515   0.9041 -0.000000 0.000000 
1 1 1   16   13    1 o   2.1187   0.5304   4.1848   2.9571   6.2000   3.9449   1.6000   4.4676   2.3999   0.7444   1.8374   0.7557 0.5625215 1.060801 
1 1 1   16   13    2 o   1.9098   0.5483   1.2187   3.4060  -1.5000   4.6058   4.5000   5.0599   1.5793   0.7073   2.2403   0.8381 -0.6610280 1.096664 
1 1 1   16   13    3 o   2.4665   0.4700   6.6944   2.3592   6.0000   3.7066   7.1672   3.0587   2.3610   0.7197   2.5721   0.6048 -0.2110496 0.9400945 
1 1 1   16   13    4 o   4.1261   0.3841   16.853   2.8313   15.958   3.2915   19.400   5.5514   3.9539   0.4162   4.2984   0.6458 -0.3445663 0.7682815 
1 1 1   16   13    5 o   2.0826   0.8170   3.2000   4.9630   0.0000   0.0000   3.2000   4.9630  ?   ?    2.0826   0.8170      ?      ? 
1 1 1   16   13    6 f   2.7284   0.5302   6.0127   3.0276   2.5000   3.5879   14.700   5.6424   1.8159   0.6995   3.6409   0.7970 -1.825002 1.060433 
1 1 1   16   13    7 f   2.7174   0.6201   7.9684   3.8490   9.0000   5.5314   7.0000   5.3592   2.8536   0.8809   2.5811   0.8731 0.2725415 1.240237 
1 1 1   16   13    8 o   2.3101   0.4721   6.5814   2.7056   9.1385   3.0293  -3.5000   6.0150   2.9302   0.5367   1.6900   0.7768 1.240123 0.9441831 
1 1 1   16   13    9 o   2.3769   0.8252   5.8348   4.7953   5.8348   4.7953   0.0000   0.0000   2.3769   0.8252  ?   ?       ?      ? 
1 1 1   16   13   10 o   3.8409   0.4179   14.275   2.9636   19.231   5.6393   12.384   3.4835   4.2340   0.6660   3.4477   0.5052 0.7862754 0.8358867 
1 1 1   16   13   11 f   2.2403   0.6616   3.3767   4.9463   2.8000   6.8631   4.0000   7.1352   2.1794   0.9195   2.3011   0.9517 -0.1217360 1.323284 
1 1 1   16   13   12 o   1.7585   0.8095  -2.1000   6.5662  -2.1000   6.5662   0.0000   0.0000   1.7585   0.8095  ?   ?       ?      ? 
1 1 1   16   13   13 o   2.8294   0.6848   10.216   4.2939   8.8671   5.0378   13.800   8.2104   2.6205   0.8449   3.0382   1.0778 -0.4177713 1.369522 
1 1 1   16   13   14 o   3.5151   0.6812   15.620   4.6124   13.797   5.4890   20.000   8.5082   3.3059   0.8311   3.7243   1.0796 -0.4183185 1.362393 
1 1 1   16   13   15 o   2.9918   0.8650   11.581   5.4690   11.581   5.4690   0.0000   0.0000   2.9918   0.8650  ?   ?       ?      ? 
1 1 1   16   13   16 o   2.7394   0.6801   10.269   4.6754   6.9830   6.1411   14.800   7.2110   2.3331   0.9106   3.1457   1.0105 -0.8126321 1.360284 
1 1 1   16   14    0 o   5.9003   0.3662   36.405   4.2040   39.100   5.7462   33.300   6.1669   6.1603   0.4728   5.6403   0.5593 -0.000000 0.000000 
1 1 1   16   14    2 o   5.5378   0.2731   31.203   3.0235   32.390   4.2906   30.033   4.2612   5.6439   0.3801   5.4317   0.3923 0.2121916 0.5462078 
1 1 1   16   14    3 o   2.8798   0.5373   9.0218   3.1303   10.600   4.7387   7.8000   4.1695   3.0935   0.7692   2.6661   0.7503 0.4274313 1.074501 
1 1 1   16   14    4 o   8.5839   0.2017   74.407   3.4613   72.337   4.9121   76.448   4.8782   8.4639   0.2902   8.7039   0.2802 -0.2400074 0.4033990 
1 1 1   16   14    5 o   3.1098   0.5991   10.379   3.5910   10.379   3.5910   0.0000   0.0000   3.1098   0.5991  ?   ?       ?      ? 
1 1 1   16   14    6 o   6.5520   0.2411   43.540   3.1573   45.738   4.4901   41.390   4.4405   6.7174   0.3342   6.3866   0.3476 0.3307819 0.4822390 
1 1 1   16   14    7 o   1.7101   0.5165   0.5499   2.8980   0.4000   3.4632   0.9000   5.2931   1.5306   0.6499   1.8896   0.8029 -0.3589611 1.032920 
1 1 1   16   14    8 o   1.6522   0.7599  -3.2000   5.7684   0.0000   0.0000  -3.2000   5.7684  ?   ?    1.6522   0.7599      ?      ? 
1 1 1   16   14    9 o   2.1878   0.6460   2.5124   2.9093   6.3000   9.8740   2.1523   3.0444   2.7130   1.1205   1.6627   0.6433 1.050280 1.292063 
1 1 1   16   14   10 o   3.1914   0.5562   9.7405   2.7390   8.6248   2.9696   16.100   7.0897   2.8019   0.5496   3.5810   0.9672 -0.7791264 1.112395 
1 1 1   16   14   11 o   2.9071   0.8982   10.878   5.7493   10.878   5.7493   0.0000   0.0000   2.9071   0.8982  ?   ?       ?      ? 
1 1 1   16   14   12 f   2.6928   0.6780   9.8825   4.9527   5.0000   7.5918   13.500   6.5348   2.2616   0.9612   3.1240   0.9563 -0.8624575 1.355921 
1 1 1   16   14   13 f   2.6813   0.6557   9.2825   4.2729   10.995   6.3929   7.9000   5.7446   2.8590   0.9536   2.5036   0.9001 0.3554351 1.311314 
1 1 1   16   14   14 o   2.8555   0.6479   10.812   4.2131   9.8337   6.1064   11.700   5.8203   2.7285   0.9319   2.9826   0.9003 -0.2541137 1.295738 
1 1 1   16   14   15 o   2.3825   0.7033   6.9974   5.4507   6.8000   9.3227   7.1000   6.7187   2.4029   1.0436   2.3620   0.9429 0.4091072E-01 1.406506 
1 1 1   16   14   16 o   1.7148   0.5678  -1.8889   4.8215  -2.3000   7.5045  -1.6000   6.2918   1.7590   0.8280   1.6706   0.7772 0.8836365E-01 1.135631 
1 1 1   16   15    0 o   4.9813   0.5265   20.739   4.0754   22.300   5.6132   19.000   5.9264   5.1488   0.6595   4.8138   0.8208 -0.000000 0.000000 
1 1 1   16   15    1 o   3.1987   0.4955   11.772   2.9432   13.073   3.5479   8.9000   5.2705   3.5634   0.4978   2.8340   0.8570 0.7293861 0.9910824 
1 1 1   16   15    2 o   3.7851   0.4289   14.851   2.9139   16.000   5.3158   14.357   3.4840   3.8297   0.7205   3.7406   0.4657 0.8910227E-01 0.8578805 
1 1 1   16   15    3 f   4.1856   0.3907   15.652   3.0320   26.600   5.7143   11.362   3.5771   5.0593   0.5647   3.3119   0.5400 1.747348 0.7813842 
1 1 1   16   15    4 o   5.7668   0.4174   34.665   4.8052   37.800   6.9536   31.800   6.6478   6.0212   0.5774   5.5125   0.6030 0.5086904 0.8348725 
1 1 1   16   15    5 f   4.9415   0.5005   26.800   4.6599   19.600   6.5901   34.000   6.5901   4.1823   0.8172   5.7008   0.5780 -1.518575 1.000913 
1 1 1   16   15    6 o   4.3414   0.3028   19.352   2.6251   19.892   3.8338   18.876   3.6020   4.3961   0.4360   4.2867   0.4201 0.1093912 0.6055155 
1 1 1   16   15    7 o   3.8775   0.3355   15.569   2.5971   16.583   3.8186   14.695   3.5425   3.9935   0.4781   3.7615   0.4709 0.2320070 0.6710650 
1 1 1   16   15    9 o   1.4335   0.5934   1.0000   2.7776   1.0000   2.7776   0.0000   0.0000   1.4335   0.5934  ?   ?       ?      ? 
1 1 1   16   15   10 o   2.7957   0.7165   11.017   5.9527   0.5000   10.888   15.500   7.1091   2.2390   1.0349   3.3525   0.9911 -1.113494 1.432935 
1 1 1   16   15   11 o   3.8887   0.6246   10.842   3.1696   37.300   10.679   8.2859   3.3192   5.1255   1.0761   2.6519   0.6344 2.473624 1.249123 
1 1 1   16   15   12 o   1.9054   0.5946   0.8422   4.1745  -0.4694   5.1016   3.5000   7.2620   1.6492   0.7411   2.1616   0.9299 -0.5124302 1.189127 
1 1 1   16   15   13 o   1.8675   0.8751  -3.0000   8.2161  -3.0000   8.2161   0.0000   0.0000   1.8675   0.8751  ?   ?       ?      ? 
1 1 1   16   15   14 f   2.0967   0.9121   3.6000   7.1420   0.0000   0.0000   3.6000   7.1420  ?   ?    2.0967   0.9121      ?      ? 
1 1 1   16   16    1 o   2.0130   0.8722   0.5000   6.4818   0.5000   6.4818   0.0000   0.0000   2.0130   0.8722  ?   ?       ?      ? 
1 1 1   16   16    2 f   3.4527   0.4730   12.529   3.0168   14.200   5.3356   11.744   3.6576   3.5533   0.7728   3.3521   0.5456 0.2012255 0.9459798 
1 1 1   16   16    3 o   1.5351   0.4993  -3.8617   3.6882  -0.3000   4.9516  -8.3000   5.5275   1.7195   0.7534   1.3507   0.6553 0.3688473 0.9985206 
1 1 1   16   16    4 o   2.9297   0.4875   11.139   3.0565   3.0000   5.4690   14.835   3.6859   2.0837   0.8440   3.7758   0.4881 -1.692115 0.9749907 
1 1 1   16   16    5 f   2.3848   0.5947   5.2765   3.9194   0.4000   5.5876  10.0000   5.4992   1.8543   0.8067   2.9153   0.8740 -1.060998 1.189362 
1 1 1   16   16    6 o   2.7534   0.8812   9.0000   5.4874   9.0000   5.4874   0.0000   0.0000   2.7534   0.8812  ?   ?       ?      ? 
1 1 1   16   16    8 o   1.7161   0.4587   2.8070   2.1459   2.7778   3.2411   2.8298   2.8633   1.7321   0.6655   1.7002   0.6315 0.3193784E-01 0.9174583 
1 1 1   16   16    9 o   2.9833   0.9974   12.600   6.9938   0.0000   0.0000   12.600   6.9938  ?   ?    2.9833   0.9974      ?      ? 
1 1 1   16   16   10 o   1.7114   0.8095  -4.2000   7.3323   0.0000   0.0000  -4.2000   7.3323  ?   ?    1.7114   0.8095      ?      ? 
1 1 1   16   16   11 o   2.8093   0.8698   10.152   5.3881   10.152   5.3881   0.0000   0.0000   2.8093   0.8698  ?   ?       ?      ? 
1 1 1   16   16   12 o   2.4292   0.7494   5.2848   6.3885   9.5000   11.493   3.4000   7.6852   2.6910   1.1638   2.1674   0.9444 0.5235898 1.498748 
1 1 1   16   16   13 o   2.7392   0.6994   10.727   4.7780   9.8502   5.9635   12.300   7.9848   2.6556   0.9203   2.8227   1.0534 -0.1671104 1.398818 
1 1 1   16   16   14 o   2.9421   0.7787   11.425   5.8967   25.200   10.951   5.8000   6.9979   3.6662   1.2480   2.2180   0.9317 1.448246 1.557426 
1 1 1   16   17    0 o   4.2101   0.6573   16.077   4.3270   23.800   5.9988   7.7000   6.2472   5.2766   0.6930   3.1437   1.1172 -0.000000 0.000000 
1 1 1   16   17    1 o   5.8431   0.3044   35.508   3.5530   33.970   5.0630   37.000   4.9872   5.7118   0.4432   5.9745   0.4174 -0.2626743 0.6087999 
1 1 1   16   17    2 o   4.6943   0.3256   23.048   3.0567   23.379   4.3602   22.728   4.2865   4.7271   0.4612   4.6615   0.4598 0.6559038E-01 0.6512275 
1 1 1   16   17    3 o   2.2704   0.7355   5.8220   3.8137   5.8220   3.8137   0.0000   0.0000   2.2704   0.7355  ?   ?       ?      ? 
1 1 1   16   17    4 o   2.6966   0.4870   9.4398   3.2061   0.6000   5.6675   13.600   3.8880   1.8392   0.8059   3.5541   0.5470 -1.714914 0.9740138 
1 1 1   16   17    6 o   2.5502   0.6154   7.5485   3.1031   0.0000   0.0000   7.5485   3.1031  ?   ?    2.5502   0.6154      ?      ? 
1 1 1   16   17    7 f   2.4391   0.9348   7.5000   6.3845   7.5000   6.3845   0.0000   0.0000   2.4391   0.9348  ?   ?       ?      ? 
1 1 1   16   17    8 o   2.1673   0.5855   4.0595   2.9191   2.8785   3.2494   9.0000   6.6460   1.7341   0.6663   2.6004   0.9629 -0.8662920 1.170983 
1 1 1   16   17    9 f   3.1810   0.5279   11.580   2.9507   10.860   3.3956   13.800   5.9631   3.1037   0.5680   3.2583   0.8899 -0.1546736 1.055717 
1 1 1   16   17   10 o   1.6323   0.6282   2.4000   2.8916   0.0000   0.0000   2.4000   2.8916  ?   ?    1.6323   0.6282      ?      ? 
1 1 1   16   17   11 o   2.7330   0.7340   9.8368   5.6227   5.7000   7.3694   15.600   8.6982   2.2964   0.9598   3.1695   1.1107 -0.8731270 1.468000 
1 1 1   16   17   12 o   2.3925   0.6935   7.5947   5.3150   8.4000   7.0022   6.5000   8.1638   2.4611   0.9689   2.3240   0.9925 0.1371293 1.386987 
1 1 1   16   18    0 o   2.2859   0.9161   3.6000   4.8937   3.6000   4.8937   0.0000   0.0000   2.2859   0.9161   2.2859   0.9161 -0.000000 0.000000 
1 1 1   16   18    1 o   4.1296   0.3996   19.807   3.0113   13.764   4.4923   24.737   4.0579   3.4218   0.6804   4.8373   0.4194 -1.415539 0.7992711 
1 1 1   16   18    2 o   3.1119   0.6139   11.157   3.6853   0.0000   0.0000   11.157   3.6853  ?   ?    3.1119   0.6139      ?      ? 
1 1 1   16   18    3 o   4.0518   0.4094   18.490   3.2605   16.809   4.9126   19.813   4.3589   3.8393   0.6398   4.2643   0.5111 -0.4249771 0.8188719 
1 1 1   16   18    4 o   2.9596   0.8801   11.600   5.5935   11.600   5.5935   0.0000   0.0000   2.9596   0.8801  ?   ?       ?      ? 
1 1 1   16   18    5 o   3.0238   0.6386   13.561   4.8276   17.700   5.8270   4.5000   8.6208   3.7662   0.7984   2.2814   0.9970 1.484833 1.277250 
1 1 1   16   18    6 o   2.2292   0.6755   5.8783   3.2723   0.0000   0.0000   5.8783   3.2723  ?   ?    2.2292   0.6755      ?      ? 
1 1 1   16   18    7 o   4.3352   0.5785   20.800   5.0159   20.800   5.0159   0.0000   0.0000   4.3352   0.5785  ?   ?       ?      ? 
1 1 1   16   18    9 o   2.8048   0.9738   10.900   6.6785   10.900   6.6785   0.0000   0.0000   2.8048   0.9738  ?   ?       ?      ? 
1 1 1   16   18   10 o   1.8440   0.5947  -0.0534   4.9046   1.8000   6.4468  -2.6000   7.5569   1.9157   0.8487   1.7722   0.8332 0.1434891 1.189339 
1 1 1   16   18   11 o   3.2982   0.6897   15.039   5.4964   6.3000   7.2056   27.200   8.4999   2.2668   0.9484   4.3297   1.0015 -2.062894 1.379319 
1 1 1   16   19    0 f   2.7336   1.0933   5.8000   6.9466   0.0000   0.0000   5.8000   6.9466   2.7336   1.0933   2.7336   1.0933 -0.000000 0.000000 
1 1 1   16   19    1 o   1.7859   0.5081   2.6689   2.7811   2.7835   3.9964   2.5613   3.8727   1.8057   0.7250   1.7660   0.7120 0.3971851E-01 1.016156 
1 1 1   16   19    2 o   1.9090   0.5158   3.3302   2.9212   0.5709   4.2931   5.7092   3.9863   1.6167   0.7051   2.2014   0.7529 -0.5847421 1.031548 
1 1 1   16   19    3 o   3.1870   0.5927   13.055   3.8156   11.800   6.0670   13.877   4.9077   2.9835   0.9228   3.3905   0.7442 -0.4069860 1.185467 
1 1 1   16   19    4 o   2.2648   0.5664   5.7692   3.1201   7.6000   5.1402   4.7011   3.9262   2.4737   0.8546   2.0560   0.7435 0.4176939 1.132728 
1 1 1   16   19    5 o   2.4364   0.7990   7.2877   4.4950   0.0000   0.0000   7.2877   4.4950  ?   ?    2.4364   0.7990      ?      ? 
1 1 1   16   19    6 o   1.7738   0.7271   2.4000   4.1174   0.0000   0.0000   2.4000   4.1174  ?   ?    1.7738   0.7271      ?      ? 
1 1 1   16   19    7 o   2.1836   0.5181   5.4487   2.6811   3.9150   3.5107   7.5951   4.1531   1.9001   0.7006   2.4672   0.7636 -0.5671259 1.036262 
1 1 1   16   19    8 o   2.0602   0.6486   2.2673   5.1482   0.4000   6.3971   5.7000   8.6734   1.8172   0.8220   2.3032   1.0034 -0.4859984 1.297127 
1 1 1   16   19    9 f   2.1403   0.5903   4.9012   3.2037   7.7000   6.6388   4.0516   3.6578   2.3828   0.9417   1.8978   0.7121 0.4850125 1.180574 
1 1 1   16   20    0 o   1.8651   0.8228   1.3000   4.6859   1.3000   4.6859   0.0000   0.0000   1.8651   0.8228   1.8651   0.8228 -0.000000 0.000000 
1 1 1   16   20    1 o   2.3880   0.6241   6.9711   3.8007   6.7000   6.8948   7.0895   4.5553   2.3834   0.9539   2.3926   0.8049 -0.9144545E-02 1.248139 
1 1 1   16   20    2 f   3.0301   0.6017   12.389   3.8328   9.8000   6.5721   13.724   4.7183   2.6887   0.9632   3.3715   0.7215 -0.6828301 1.203452 
1 1 1   16   20    3 o   4.0178   0.5728   15.449   4.4044   7.3839   5.1260   38.200   8.6094   2.4135   0.8521   5.6222   0.7657 -3.208618 1.145574 
1 1 1   16   20    4 o   3.4682   0.6331   16.111   4.3886   16.400   6.7634   15.900   5.7677   3.4310   0.9521   3.5053   0.8347 -0.7425380E-01 1.266155 
1 1 1   16   20    5 o   2.0834   0.5808   4.9740   3.6711   6.6772   4.0892  -2.1000   8.3338   2.3018   0.7624   1.8651   0.8763 0.4366759 1.161544 
1 1 1   16   20    6 o   2.5774   0.6608   9.7930   4.7164   12.000   5.6301   4.6000   8.6363   2.9408   0.8850   2.2141   0.9815 0.7267022 1.321541 
1 1 1   16   20    7 o   2.1636   0.5630   5.9203   3.1965   4.5000   5.6411   6.5920   3.8794   2.0505   0.8469   2.2768   0.7421 -0.2263148 1.126031 
1 1 1   16   21    0 o   3.1935   0.7631   8.3486   4.3549   4.0000   5.6708   14.600   6.7992   2.3358   0.9632   4.0512   1.1837 -0.000000 0.000000 
1 1 1   16   21    1 o   1.9310   0.8158   3.3000   5.4153   3.3000   5.4153   0.0000   0.0000   1.9310   0.8158  ?   ?       ?      ? 
1 1 1   16   21    2 o   2.9635   0.5484   11.794   3.4585   7.8011   5.1121   15.164   4.6963   2.4083   0.8509   3.5187   0.6920 -1.110419 1.096747 
1 1 1   16   21    3 o   2.0403   0.9012   3.2000   7.2193   3.2000   7.2193   0.0000   0.0000   2.0403   0.9012  ?   ?       ?      ? 
1 1 1   17    0    1 o   5.4810   0.4153   30.775   4.4924   0.0000   0.0000   30.775   4.4924   5.4810   0.4153   5.4810   0.4153 -0.000000 0.000000 
1 1 1   17    0    2 o   2.2982   0.6112   3.7631   2.7922   1.1000   5.5182   4.6796   3.2372   2.0727   0.9034   2.5236   0.8234 -0.000000 0.000000 
1 1 1   17    0    3 f   6.3027   0.3280   40.919   3.8608   40.100   6.5706   41.351   4.7713   6.2272   0.5368   6.3782   0.3770 -0.000000 0.000000 
1 1 1   17    0    4 o   3.4351   0.7260   7.9896   3.2002   11.400   6.5013   6.8990   3.6765   3.8567   1.1648   3.0135   0.8669 -0.000000 0.000000 
1 1 1   17    0    5 o   2.3200   0.6650   2.7788   3.8163   4.9000   5.1084   0.1000   5.7408   2.6777   0.9902   1.9623   0.8879 -0.000000 0.000000 
1 1 1   17    0    6 o   4.4704   1.0287   15.900   6.3356   15.900   6.3356   0.0000   0.0000   4.4704   1.0287   4.4704   1.0287 -0.000000 0.000000 
1 1 1   17    0    7 o   4.3625   0.7019   15.197   4.2572   17.800   6.1486   12.800   5.9003   4.6881   0.9148   4.0369   1.0647 -0.000000 0.000000 
1 1 1   17    0    9 o   2.4187   0.7125   2.8428   4.4226   2.2000   5.8503   3.7000   6.7562   2.2566   0.9556   2.5808   1.0572 -0.000000 0.000000 
1 1 1   17    0   10 o   2.3444   0.7092   1.6837   4.6305  -0.9000   6.1764   5.0000   6.9974   1.8866   0.8859   2.8021   1.1076 -0.000000 0.000000 
1 1 1   17    0   11 o   4.1574   0.7164   13.522   4.7398   23.400   7.3227   6.4000   6.2181   5.3250   0.9216   2.9899   1.0970 -0.000000 0.000000 
1 1 1   17    0   12 o   1.7517   0.8861  -4.2000   7.3323  -4.2000   7.3323   0.0000   0.0000   1.7517   0.8861   1.7517   0.8861 -0.000000 0.000000 
1 1 1   17    0   13 o   2.3826   1.0342   1.9000   7.1750   0.0000   0.0000   1.9000   7.1750   2.3826   1.0342   2.3826   1.0342 -0.000000 0.000000 
1 1 1   17    0   14 o   2.7949   0.8017   3.5974   5.5129   9.4000   8.3430  -0.9000   7.3449   3.5319   1.2795   2.0579   0.9662 -0.000000 0.000000 
1 1 1   17    0   15 o   2.0207   0.6687  -0.5302   4.9460  -1.3000   7.0891   0.2000   6.9039   1.9505   0.9316   2.0910   0.9596 -0.000000 0.000000 
1 1 1   17    0   16 o   3.2095   1.2466   8.3000   8.6363   8.3000   8.6363   0.0000   0.0000   3.2095   1.2466   3.2095   1.2466 -0.000000 0.000000 
1 1 1   17    0   17 o   2.4713   0.7369   3.2654   5.1868  -3.0000   7.5735   8.8000   7.1181   1.7525   0.8928   3.1901   1.1726 -0.000000 0.000000 
1 1 1   17    0   18 o   2.0601   0.9899  -0.4000   8.1117   0.0000   0.0000  -0.4000   8.1117   2.0601   0.9899   2.0601   0.9899 -0.000000 0.000000 
1 1 1   17    0   19 o   2.6491   0.7953   3.8560   4.8601   9.5000   10.204   2.2000   5.5273   3.2158   1.3075   2.0824   0.9058 -0.000000 0.000000 
1 1 1   17    0   20 o   3.4774   1.1558   10.800   6.4154   0.0000   0.0000   10.800   6.4154   3.4774   1.1558   3.4774   1.1558 -0.000000 0.000000 
1 1 1   17    1    0 o   2.7619   0.8759   5.6745   3.6510   0.0000   0.0000   5.6745   3.6510   2.7619   0.8759   2.7619   0.8759 -0.000000 0.000000 
1 1 1   17    1    1 f   1.8768   0.7650   1.7000   4.5261   1.7000   4.5261   0.0000   0.0000   1.8768   0.7650  ?   ?       ?      ? 
1 1 1   17    1    2 o   3.8204   0.3762   14.946   2.8702   13.892   4.0129   16.050   4.1068   3.6803   0.5452   3.9606   0.5185 -0.2802219 0.7523474 
1 1 1   17    1    3 o   3.3893   0.4258   12.940   2.6606   8.5688   4.1468   15.998   3.4687   2.8114   0.7308   3.9672   0.4372 -1.155743 0.8515457 
1 1 1   17    1    4 f   2.9603   0.5539   7.8698   2.9133   6.2667   3.2957   13.600   6.2309   2.4177   0.6621   3.5030   0.8881 -1.085336 1.107790 
1 1 1   17    1    5 o   5.4132   0.3035   29.798   3.2715   29.720   4.4262   29.892   4.8568   5.4096   0.4091   5.4169   0.4483 -0.7305622E-02 0.6069142 
1 1 1   17    1    6 f   3.6734   0.4495   14.267   3.2269   14.549   4.4637   13.959   4.6703   3.7457   0.5958   3.6011   0.6732 0.1445439 0.8990160 
1 1 1   17    1    7 o   2.8418   0.9293   8.8000   6.0827   0.0000   0.0000   8.8000   6.0827  ?   ?    2.8418   0.9293      ?      ? 
1 1 1   17    1    8 o   2.5432   0.5579   7.4165   3.4054   1.6000   6.1972   9.9326   4.0759   2.0791   0.8753   3.0072   0.6921 -0.9280846 1.115814 
1 1 1   17    1    9 o   2.0732   0.6079   2.2768   3.8959   2.7268   4.6391   1.2000   7.1761   1.9804   0.7857   2.1659   0.9279 -0.1854569 1.215887 
1 1 1   17    1   10 o   2.3427   0.5538   5.7835   3.0316   4.8155   4.9496   6.3647   3.8352   2.2645   0.8323   2.4210   0.7308 -0.1564920 1.107628 
1 1 1   17    1   11 o   2.3773   0.5739   5.2723   3.2525   8.3040   5.2956   3.4359   4.1215   2.7477   0.8642   2.0069   0.7553 0.7407572 1.147715 
1 1 1   17    1   12 o   2.5471   0.5893   6.7681   3.6303   3.6882   5.3144   9.4626   4.9708   2.1778   0.8479   2.9164   0.8187 -0.7386150 1.178633 
1 1 1   17    1   13 o   2.7967   0.5381   7.1941   3.6299   0.6852   4.8156   15.758   5.5238   1.8048   0.7663   3.7886   0.7555 -1.983745 1.076111 
1 1 1   17    1   14 f   2.9129   0.8762   9.5624   5.5202   9.5624   5.5202   0.0000   0.0000   2.9129   0.8762  ?   ?       ?      ? 
1 1 1   17    1   15 o   2.1153   0.6450   1.3141   4.9549   1.9000   7.2477   0.8000   6.7893   2.1817   0.9335   2.0488   0.8902 0.1328897 1.289958 
1 1 1   17    1   16 f   2.0011   0.6371   0.3599   4.7086   0.6000   9.5405   0.2826   5.4139   2.2242   1.0052   1.7780   0.7832 0.4462630 1.274252 
1 1 1   17    1   17 f   2.3180   0.5557   6.7456   3.4716   1.1279   6.0115   9.5565   4.2523   1.8583   0.8216   2.7776   0.7485 -0.9192344 1.111439 
1 1 1   17    1   18 o   1.7074   0.7239   1.5135   4.2871   0.0000   0.0000   1.5135   4.2871  ?   ?    1.7074   0.7239      ?      ? 
1 1 1   17    1   19 o   1.8127   0.5259   2.5225   3.0487   1.3641   4.0716   4.0007   4.5993   1.6449   0.7017   1.9805   0.7834 -0.3355806 1.051721 
1 1 1   17    1   20 o   1.7621   0.8192  -1.2000   6.9729  -1.2000   6.9729   0.0000   0.0000   1.7621   0.8192  ?   ?       ?      ? 
1 1 1   17    2    0 o   3.5489   0.5744   11.377   2.9903   6.3000   4.9343   14.325   3.7593   2.9403   1.0066   4.1576   0.5536 -0.000000 0.000000 
1 1 1   17    2    1 o   4.2586   0.3042   18.787   2.5236   20.417   3.3116   16.528   3.8974   4.4922   0.3686   4.0250   0.4841 0.4672351 0.6084842 
1 1 1   17    2    2 o   2.8722   0.4955   6.6908   2.5667   4.3240   2.9173   14.800   5.4000   2.0472   0.6410   3.6972   0.7558 -1.650055 0.9910170 
1 1 1   17    2    3 o   3.6891   0.4140   13.811   3.0549   13.811   3.0549   0.0000   0.0000   3.6891   0.4140  ?   ?       ?      ? 
1 1 1   17    2    4 o   3.3387   0.6208   11.864   3.9926   11.864   3.9926   0.0000   0.0000   3.3387   0.6208  ?   ?       ?      ? 
1 1 1   17    2    5 o   3.7442   0.3845   13.864   2.7347   12.752   3.3231   16.197   4.8134   3.5337   0.4702   3.9548   0.6086 -0.4211328 0.7690412 
1 1 1   17    2    6 o   4.7671   0.2925   22.683   2.7193   21.204   3.4350   25.165   4.4505   4.5705   0.3758   4.9637   0.4483 -0.3931217 0.5849693 
1 1 1   17    2    7 o   5.1953   0.4119   28.060   3.9950   28.100   7.0253   28.041   4.8566   5.1615   0.6806   5.2291   0.4644 -0.6762457E-01 0.8238933 
1 1 1   17    2    8 o   4.4549   0.5477   24.518   3.9947   16.000   7.5554   27.823   4.7064   3.7028   0.9977   5.2070   0.4519 -1.504211 1.095312 
1 1 1   17    2    9 o   3.0224   0.6000   10.953   3.7011   7.0000   7.1965   12.374   4.3155   2.6737   0.9996   3.3711   0.6637 -0.6974385 1.199900 
1 1 1   17    2   10 o   2.8405   0.5658   10.028   3.8231   13.699   4.4933   0.4000   7.2759   3.5570   0.6558   2.1241   0.9223 1.432853 1.131643 
1 1 1   17    2   11 f   1.3792   0.6726 -10.1000   6.0356   0.0000   0.0000 -10.1000   6.0356  ?   ?    1.3792   0.6726      ?      ? 
1 1 1   17    2   12 o   1.9731   0.8538   0.2000   6.1936   0.0000   0.0000   0.2000   6.1936  ?   ?    1.9731   0.8538      ?      ? 
1 1 1   17    2   13 o   1.6517   0.5194  -1.7218   3.5030   0.5977   5.0941  -3.8027   4.8250   1.8408   0.7850   1.4626   0.6805 0.3781691 1.038889 
1 1 1   17    2   14 o   2.7379   0.7138   6.6000   5.5646   12.400   7.8695   0.8000   7.8695   3.2620   1.0565   2.2138   0.9602 1.048241 1.427606 
1 1 1   17    2   15 o   2.2912   0.6306   4.8083   4.0691   3.1000   7.1477   5.6274   4.9495   2.2579   0.9447   2.3244   0.8355 -0.6652546E-01 1.261132 
1 1 1   17    2   16 o   3.7756   1.1087   19.900   8.9228   19.900   8.9228   0.0000   0.0000   3.7756   1.1087  ?   ?       ?      ? 
1 1 1   17    2   17 o   2.3823   0.5335   5.1231   3.7137  -3.1854   5.2107   13.700   5.2942   1.4779   0.6939   3.2867   0.8105 -1.808763 1.066963 
1 1 1   17    2   19 o   3.1084   0.5267   12.937   3.3447   8.1943   5.6756   15.460   4.1399   2.4929   0.8949   3.7238   0.5559 -1.230924 1.053447 
1 1 1   17    2   20 o   2.7527   0.6756   11.276   4.3642   9.7000   9.9336   11.653   4.8581   2.5350   1.0890   2.9705   0.7999 -0.4355104 1.351227 
1 1 1   17    3    0 o   2.9304   1.0852   5.9000   6.1476   0.0000   0.0000   5.9000   6.1476   2.9304   1.0852   2.9304   1.0852 -0.000000 0.000000 
1 1 1   17    3    1 o   2.1306   0.4681   4.6754   2.6424   7.6881   3.1833  -2.0000   4.7385   2.6798   0.6079   1.5813   0.7121 1.098525 0.9362687 
1 1 1   17    3    2 o   1.7581   0.5399  -0.7599   3.4005  -2.0000   4.2319   1.5000   5.7128   1.4811   0.6694   2.0351   0.8474 -0.5539504 1.079881 
1 1 1   17    3    3 o   2.3889   0.5543   5.6074   2.8267   5.3072   3.3191   6.4000   5.3932   2.2456   0.6803   2.5322   0.8753 -0.2865481 1.108620 
1 1 1   17    3    4 o   2.1732   0.5063   4.9994   2.5340   6.0471   2.9312   1.9000   5.0415   2.3741   0.6131   1.9722   0.8060 0.4018433 1.012689 
1 1 1   17    3    5 o   2.3304   0.3977   6.0407   2.3273   10.484   2.9716  -1.0082   3.7428   3.2032   0.4638   1.4576   0.6462 1.745565 0.7954049 
1 1 1   17    3    6 o   2.8062   0.5103   8.0715   2.6973   7.1330   3.2156   10.300   4.9549   2.5657   0.6310   3.0468   0.8021 -0.4811172 1.020591 
1 1 1   17    3    7 o   1.6308   0.5123  -0.8106   3.2064  -3.6000   5.8756   0.3723   3.8263   1.6610   0.7650   1.6006   0.6814 0.6039393E-01 1.024510 
1 1 1   17    3    8 o   5.4207   0.3324   30.946   3.5040   23.717   5.0892   37.462   4.8317   4.7829   0.5320   6.0585   0.3988 -1.275523 0.6648697 
1 1 1   17    3    9 f   3.0287   0.6910   10.327   4.7298   10.500   7.2723   10.200   6.2267   3.0536   1.0170   3.0037   0.9358 0.4994798E-01 1.382051 
1 1 1   17    3   10 f   3.5238   0.5299   13.663   3.7001   17.033   5.2352   10.300   5.2304   4.0208   0.6510   3.0268   0.8363 0.9939950 1.059788 
1 1 1   17    3   11 o   3.3806   0.6558   13.532   4.5634   15.268   5.6281   10.200   7.7967   3.7128   0.7826   3.0484   1.0525 0.6643975 1.311604 
1 1 1   17    3   12 o   2.8792   0.8509   9.2000   5.2409   0.0000   0.0000   9.2000   5.2409  ?   ?    2.8792   0.8509      ?      ? 
1 1 1   17    3   13 o   2.5821   0.8050   7.2393   4.6063   0.0000   0.0000   7.2393   4.6063  ?   ?    2.5821   0.8050      ?      ? 
1 1 1   17    3   14 o   2.5609   0.6843   5.9612   4.5268   7.9000   8.0669   5.0701   5.4690   2.7948   1.0556   2.3270   0.8712 0.4678581 1.368632 
1 1 1   17    3   15 o   1.9193   0.6215  -2.5008   5.2193  -1.7000   8.4227  -3.0000   6.6500   2.0660   0.9380   1.7727   0.8155 0.2933697 1.242951 
1 1 1   17    3   16 o   1.5824   0.6966   0.0525   4.2759   0.0000   0.0000   0.0525   4.2759  ?   ?    1.5824   0.6966      ?      ? 
1 1 1   17    3   17 f   1.6842   0.5213   0.7830   3.2591   0.4000   4.1473   1.4013   5.2698   1.5694   0.6885   1.7989   0.7830 -0.2295781 1.042652 
1 1 1   17    3   18 o   2.4031   0.5013   6.9304   2.5792   7.3183   3.5252   6.4834   3.7836   2.4794   0.6871   2.3269   0.7302 0.1525085 1.002691 
1 1 1   17    3   19 o   1.9044   0.7893   3.1821   4.9233   0.0000   0.0000   3.1821   4.9233  ?   ?    1.9044   0.7893      ?      ? 
1 1 1   17    4    0 o   3.0703   0.6707   7.1527   2.9966   6.8000   5.1594   7.3323   3.6810   3.0435   1.0320   3.0972   0.8569 -0.000000 0.000000 
1 1 1   17    4    1 o   3.3886   0.4367   10.735   2.5744   9.3125   2.9560   15.200   5.2382   3.0200   0.4894   3.7572   0.7233 -0.7372108 0.8733426 
1 1 1   17    4    2 o   2.5113   0.5214   5.6242   3.4828   12.300   4.7998  -1.8000   5.0616   3.3677   0.7334   1.6549   0.7413 1.712740 1.042800 
1 1 1   17    4    3 f   3.8181   0.4569   15.127   3.1056   14.764   3.6951   16.000   5.7312   3.8011   0.4861   3.8352   0.7739 -0.3404903E-01 0.9138628 
1 1 1   17    4    4 o   3.3149   0.4764   11.235   3.1582   11.235   3.1582   0.0000   0.0000   3.3149   0.4764  ?   ?       ?      ? 
1 1 1   17    4    5 o   3.4887   0.4213   12.382   2.5756   11.817   3.0172   13.900   4.9452   3.4018   0.4435   3.5755   0.7165 -0.1737080 0.8426360 
1 1 1   17    4    6 o   2.4750   0.4952   6.8249   2.5894   7.9196   3.3177   5.1189   4.1418   2.7024   0.6261   2.2476   0.7675 0.4547861 0.9904814 
1 1 1   17    4    7 o   6.0993   0.3941   43.449   3.9023   48.380   4.5530   29.800   7.5751   6.9083   0.3295   5.2903   0.7159 1.618008 0.7881303 
1 1 1   17    4    8 o   2.0608   0.5263   3.9868   2.8238   5.0219   3.7529   2.6361   4.2869   2.1983   0.7305   1.9234   0.7578 0.2749357 1.052561 
1 1 1   17    4    9 f   3.0262   0.5049   11.565   2.8381   13.362   3.2440   5.7000   5.8594   3.6088   0.4495   2.4436   0.9043 1.165158 1.009822 
1 1 1   17    4   10 o   2.6592   0.9433   7.3000   6.2890   0.0000   0.0000   7.3000   6.2890  ?   ?    2.6592   0.9433      ?      ? 
1 1 1   17    4   11 o   2.8516   0.6892   6.6373   4.9230   15.200   8.1936   1.8000   6.1585   3.6066   1.0634   2.0965   0.8770 1.510143 1.378382 
1 1 1   17    4   12 o   2.7828   0.5723   7.9482   3.4348   12.100   5.4140   5.1515   4.4435   3.2901   0.8244   2.2754   0.7941 1.014684 1.144667 
1 1 1   17    4   13 f   2.3016   0.6426   3.7267   4.5446   6.4173   5.9309  -0.1000   7.0731   2.5364   0.9143   2.0668   0.9031 0.4695263 1.285151 
1 1 1   17    4   14 o   3.5603   0.7844   15.635   6.2015   14.000   9.6122   16.800   8.1166   3.3956   1.1689   3.7250   1.0463 -0.3293786 1.568782 
1 1 1   17    4   15 o   3.1761   1.0698   12.800   8.0469   12.800   8.0469   0.0000   0.0000   3.1761   1.0698  ?   ?       ?      ? 
1 1 1   17    4   16 o   2.0776   0.6446   1.5084   4.8873   5.8000   8.3847  -0.7000   6.0148   2.3996   1.0146   1.7555   0.7953 0.6440262 1.289120 
1 1 1   17    4   17 o   2.5344   0.6153   7.6491   3.2961   7.2623   3.6843   9.2000   7.3778   2.4475   0.7107   2.6212   1.0048 -0.1736476 1.230699 
1 1 1   17    4   18 o   2.1387   0.5320   3.8109   3.1155   9.6362   4.9091  -0.1175   4.0313   2.7610   0.8253   1.5164   0.6715 1.244567 1.063981 
1 1 1   17    4   19 o   2.5756   0.5677   8.0288   3.5665   3.3833   4.7869   13.825   5.3470   1.9045   0.7827   3.2467   0.8225 -1.342205 1.135391 
1 1 1   17    5    0 o   3.7574   0.6639   11.304   3.5262   8.8000   5.1587   13.500   4.8311   3.4031   1.0389   4.1117   0.8270 -0.000000 0.000000 
1 1 1   17    5    1 o   5.4262   0.2517   29.930   2.7180   32.392   3.7808   27.296   3.9101   5.6621   0.3339   5.1904   0.3767 0.4717174 0.5033379 
1 1 1   17    5    2 o   3.1407   0.3737   9.8572   2.2262   6.7394   2.8732   14.541   3.5215   2.5074   0.5838   3.7740   0.4665 -1.266618 0.7473499 
1 1 1   17    5    3 o   3.2548   0.5233   12.329   3.3796   15.207   4.2697   7.5000   5.5300   3.8401   0.5559   2.6694   0.8867 1.170639 1.046602 
1 1 1   17    5    4 o   2.7544   0.7238   8.3000   4.0391   8.3000   4.0391   0.0000   0.0000   2.7544   0.7238  ?   ?       ?      ? 
1 1 1   17    5    5 o   2.4841   0.6757   6.7118   3.4459   6.7118   3.4459   0.0000   0.0000   2.4841   0.6757  ?   ?       ?      ? 
1 1 1   17    5    7 o   3.8402   0.4690   16.577   2.9148   17.268   3.3453   14.400   5.9398   4.1115   0.4068   3.5689   0.8452 0.5425675 0.9380073 
1 1 1   17    5    8 o   3.2274   0.4726   11.374   2.9342   11.973   3.7739   10.459   4.6655   3.3924   0.5562   3.0624   0.7642 0.3299968 0.9451880 
1 1 1   17    5    9 f   4.3917   0.4138   23.914   2.8972   29.475   3.5467   12.759   5.0230   5.3922   0.3289   3.3911   0.7595 2.001059 0.8276384 
1 1 1   17    5   10 o   2.1028   0.5839   2.9336   3.6093   5.1000   5.4858   1.2800   4.7927   2.3503   0.8739   1.8553   0.7746 0.4950553 1.167834 
1 1 1   17    5   11 o   1.9265   0.7379   2.9348   3.9768   0.0000   0.0000   2.9348   3.9768  ?   ?    1.9265   0.7379      ?      ? 
1 1 1   17    5   12 o   4.2893   0.4641   19.991   3.7687   15.295   5.4501   24.295   5.2172   3.7309   0.7563   4.8476   0.5381 -1.116704 0.9281867 
1 1 1   17    5   13 o   2.4619   0.6580   5.3450   4.3617   7.1000   6.9414   4.2000   5.6068   2.6692   0.9849   2.2546   0.8728 0.4145410 1.316024 
1 1 1   17    5   14 f   3.0511   0.7606   10.523   5.8152   13.900   8.7034   7.8000   7.8160   3.3645   1.1122   2.7377   1.0378 0.6268728 1.521195 
1 1 1   17    5   15 o   1.9894   0.6224   1.2568   4.2573  -2.7000   9.6875   2.2039   4.7395   2.1045   0.9739   1.8742   0.7754 0.2303026 1.244896 
1 1 1   17    5   16 o   1.4551   0.4849  -1.0456   2.5778  -0.4335   2.7456  -5.6000   7.4891   1.2409   0.5516   1.6694   0.7977 -0.4285102 0.9698200 
1 1 1   17    5   17 f   2.6105   0.7285   8.8062   5.6021   8.2000   7.6686   9.5000   8.2034   2.5510   1.0108   2.6700   1.0494 -0.1189413 1.457084 
1 1 1   17    5   18 o   2.7792   0.5171   9.5749   2.9419   10.820   3.9296   7.9873   4.4376   3.0275   0.6670   2.5310   0.7903 0.4964957 1.034120 
1 1 1   17    5   19 o   1.5320   0.4962  -1.0513   3.4095  -0.7358   5.0880  -1.3084   4.5935   1.5858   0.7235   1.4783   0.6792 0.1074971 0.9923559 
1 1 1   17    6    0 o   2.6120   0.6240   4.7707   2.7267   6.9000   4.1849   3.2000   3.5943   3.0234   0.9372   2.2005   0.8241 -0.000000 0.000000 
1 1 1   17    6    1 o   4.2216   0.3664   19.181   2.8049   20.648   3.4079   16.100   4.9385   4.5107   0.3778   3.9326   0.6279 0.5780478 0.7327725 
1 1 1   17    6    2 o   2.0600   0.7452   3.9000   3.9449   0.0000   0.0000   3.9000   3.9449  ?   ?    2.0600   0.7452      ?      ? 
1 1 1   17    6    3 o   2.9227   0.4996   9.8304   3.1337   13.600   4.0788   4.4000   4.8955   3.6246   0.5626   2.2208   0.8256 1.403806 0.9991161 
1 1 1   17    6    4 o   2.8614   0.4764   9.0827   2.8284   12.207   3.8452   5.4000   4.1750   3.4314   0.5603   2.2915   0.7706 1.139872 0.9527686 
1 1 1   17    6    5 f   2.7588   0.6259   8.4189   3.9303   7.0000   6.1472   9.4000   5.1117   2.6170   0.9322   2.9005   0.8356 -0.2834518 1.251862 
1 1 1   17    6    6 o   3.4407   0.6974   12.965   4.6349   12.965   4.6349   0.0000   0.0000   3.4407   0.6974  ?   ?       ?      ? 
1 1 1   17    6    7 o   2.2392   0.8948   3.6000   6.0572   3.6000   6.0572   0.0000   0.0000   2.2392   0.8948  ?   ?       ?      ? 
1 1 1   17    6    8 o   3.6115   0.5887   12.556   4.5566   25.500   7.5053   5.0000   5.7343   4.8676   0.7709   2.3554   0.8899 2.512272 1.177389 
1 1 1   17    6    9 o   2.3749   0.5780   4.4641   3.1864   9.6000   5.8841   2.3331   3.7902   2.9301   0.9092   1.8197   0.7139 1.110431 1.156005 
1 1 1   17    6   10 o   2.2255   0.8102   4.6546   4.6745   4.6546   4.6745   0.0000   0.0000   2.2255   0.8102  ?   ?       ?      ? 
1 1 1   17    6   11 o   2.3618   0.5535   5.8199   3.2163   2.5656   5.1356   7.9200   4.1255   2.0379   0.8205   2.6856   0.7430 -0.6477556 1.106941 
1 1 1   17    6   12 o   3.1973   1.0792   11.500   8.1878   0.0000   0.0000   11.500   8.1878  ?   ?    3.1973   1.0792      ?      ? 
1 1 1   17    6   13 o   1.9334   0.6181  -2.4539   4.9805  -3.9000   6.3813  -0.2000   7.9667   1.7138   0.7922   2.1530   0.9491 -0.4391738 1.236263 
1 1 1   17    6   14 o   3.6988   0.5007   15.049   3.5157   17.177   5.5824   13.650   4.5261   3.8963   0.7435   3.5013   0.6708 0.3949554 1.001356 
1 1 1   17    6   15 o   1.8861   0.6836   3.6686   3.3226   3.6686   3.3226   0.0000   0.0000   1.8861   0.6836  ?   ?       ?      ? 
1 1 1   17    6   16 f   2.5392   0.5740   7.7735   3.2004   6.4000   3.9997   10.218   5.3362   2.2901   0.7538   2.7882   0.8659 -0.4981377 1.148077 
1 1 1   17    6   17 o   2.4506   0.7217   5.5452   4.9482   11.000   10.772   4.0863   5.5707   2.8122   1.1667   2.0890   0.8498 0.7231872 1.443337 
1 1 1   17    6   18 o   2.2397   0.6696   3.8374   5.1963   0.0000   6.7305   9.5000   8.1759   1.8526   0.8401   2.6267   1.0428 -0.7741065 1.339112 
1 1 1   17    6   19 o   1.4567   0.4670  -1.0152   2.9488  -2.6687   3.9600   1.0429   4.4179   1.2814   0.6027   1.6320   0.7135 -0.3506303 0.9339478 
1 1 1   17    7    0 o   1.2299   0.6227  -2.3000   3.6272  -2.3000   3.6272   0.0000   0.0000   1.2299   0.6227   1.2299   0.6227 -0.000000 0.000000 
1 1 1   17    7    1 o   3.5222   0.3363   12.728   2.3688   12.757   3.3872   12.700   3.3139   3.5252   0.4804   3.5191   0.4708 0.6042957E-02 0.6726817 
1 1 1   17    7    2 o   3.7764   0.5126   15.269   3.6523   17.000   5.9111   14.200   4.6451   3.9270   0.7801   3.6257   0.6651 0.3012235 1.025155 
1 1 1   17    7    3 o   2.5675   0.7794   7.1936   4.3535   7.1936   4.3535   0.0000   0.0000   2.5675   0.7794  ?   ?       ?      ? 
1 1 1   17    7    4 o   3.6250   0.3235   13.271   2.3238   11.918   3.0449   15.157   3.5960   3.4096   0.4465   3.8405   0.4682 -0.4308634 0.6469614 
1 1 1   17    7    6 o   2.7896   0.6147   7.6912   3.9271   13.200   6.2513   4.1000   5.0474   3.3937   0.9046   2.1855   0.8327 1.208196 1.229473 
1 1 1   17    7    7 f   3.7610   0.4347   15.300   2.7631   15.590   3.2244   14.500   5.3608   3.9058   0.4128   3.6162   0.7651 0.2896092 0.8693469 
1 1 1   17    7    8 o   3.2461   0.4634   10.505   2.9003   7.6989   3.6245   15.500   4.8358   2.6495   0.6804   3.8428   0.6292 -1.193260 0.9267756 
1 1 1   17    7    9 o   3.4789   0.9566   13.900   6.8627   13.900   6.8627   0.0000   0.0000   3.4789   0.9566  ?   ?       ?      ? 
1 1 1   17    7   10 o   2.6705   0.6178   7.9428   4.0690   1.8000   7.4080   10.597   4.8694   2.2528   0.9531   3.0881   0.7863 -0.8352554 1.235625 
1 1 1   17    7   11 f   3.0226   0.7569   9.0467   5.9230   14.200   8.7564   4.7000   8.0420   3.4963   1.1126   2.5490   1.0266 0.9472597 1.513863 
1 1 1   17    7   12 o   2.4029   0.5772   5.8181   3.2833   7.3981   5.1251   4.7183   4.2761   2.6129   0.8530   2.1929   0.7778 0.4199879 1.154377 
1 1 1   17    7   13 o   2.5546   0.9628   6.5000   6.7029   0.0000   0.0000   6.5000   6.7029  ?   ?    2.5546   0.9628      ?      ? 
1 1 1   17    7   14 o   2.6724   0.7029   7.9127   4.6905   8.9000   8.8186   7.5232   5.5390   2.7910   1.0907   2.5539   0.8868 0.2370934 1.405727 
1 1 1   17    7   15 o   2.3893   0.6007   6.1956   2.8177   5.9941   3.0131   7.6000   7.9550   2.2650   0.6379   2.5136   1.0180 -0.2486174 1.201391 
1 1 1   17    7   16 o   3.1325   0.6934   9.3046   4.0409   24.400   9.5519   6.0141   4.4596   4.0240   1.1367   2.2409   0.7944 1.783106 1.386802 
1 1 1   17    7   17 o   1.8679   0.7453   3.1092   4.1949   0.0000   0.0000   3.1092   4.1949  ?   ?    1.8679   0.7453      ?      ? 
1 1 1   17    7   18 o   1.7533   0.4848   2.4959   2.6762   5.0719   3.6489  -0.5025   3.9368   2.0623   0.7196   1.4443   0.6498 0.6179377 0.9696000 
1 1 1   17    8    0 o   4.6789   0.6668   18.200   4.9842   0.0000   0.0000   18.200   4.9842   4.6789   0.6668   4.6789   0.6668 -0.000000 0.000000 
1 1 1   17    8    1 o   2.5697   0.5085   7.7345   2.7187   4.5000   5.0675   9.0418   3.2216   2.2383   0.8384   2.9011   0.5756 -0.6627331 1.016986 
1 1 1   17    8    2 o   3.1350   0.3989   10.448   2.3813   6.2245   3.2339   15.450   3.5194   2.3902   0.6564   3.8799   0.4536 -1.489643 0.7978687 
1 1 1   17    8    3 o   1.8875   0.5361   2.1913   3.1086   1.2000   4.6378   3.0000   4.1888   1.8194   0.7610   1.9557   0.7552 -0.1363114 1.072122 
1 1 1   17    8    4 o   2.0190   0.5251   2.2470   3.1504   7.1313   4.6194  -2.0000   4.3075   2.5575   0.8075   1.4806   0.6717 1.076947 1.050296 
1 1 1   17    8    5 o   3.5186   0.4942   13.159   3.2148   12.710   3.9078   14.100   5.6549   3.4945   0.5591   3.5427   0.8151 -0.4823709E-01 0.9884112 
1 1 1   17    8    6 o   3.0764   1.0704   10.500   8.0716   10.500   8.0716   0.0000   0.0000   3.0764   1.0704  ?   ?       ?      ? 
1 1 1   17    8    7 o   4.1935   0.5885   18.349   4.9355   18.349   4.9355   0.0000   0.0000   4.1935   0.5885  ?   ?       ?      ? 
1 1 1   17    8    8 f   3.4624   0.4913   12.600   2.9539   12.256   3.4236   13.600   5.8436   3.4496   0.4962   3.4753   0.8482 -0.2562714E-01 0.9826784 
1 1 1   17    8    9 o   4.5869   0.7128   22.300   6.5389   22.300   6.5389   0.0000   0.0000   4.5869   0.7128  ?   ?       ?      ? 
1 1 1   17    8   10 o   2.5532   0.4860   8.3889   2.6717   10.285   2.9344  -0.8000   6.4599   3.1678   0.4632   1.9385   0.8546 1.229298 0.9720417 
1 1 1   17    8   11 o   2.1368   0.5943   2.8336   3.6895   5.7000   5.9481   1.0411   4.7038   2.4560   0.9107   1.8177   0.7637 0.6383505 1.188528 
1 1 1   17    8   12 o   2.8093   0.6289   7.0390   4.3298   15.500   6.9352   1.6346   5.5428   3.6383   0.9447   1.9803   0.8304 1.658018 1.257801 
1 1 1   17    8   13 o   2.5103   0.6390   6.8756   4.2659   3.1000   7.0652   9.0417   5.3514   2.2393   0.9382   2.7813   0.8677 -0.5419593 1.277962 
1 1 1   17    8   14 o   1.9341   0.6225  -1.0505   4.6939   2.3000   8.9447  -2.3238   5.5141   2.2605   1.0006   1.6078   0.7408 0.6527184 1.244975 
1 1 1   17    8   15 o   2.1079   0.6699   1.7979   5.7035   0.8000   7.1836   3.5000   9.3816   1.9508   0.8778   2.2651   1.0123 -0.3142478 1.339872 
1 1 1   17    8   16 o   2.1418   0.6124   4.1955   4.1284   2.0000   5.6649   6.6821   6.0289   1.9089   0.8213   2.3747   0.9088 -0.4657700 1.224898 
1 1 1   17    8   17 o   2.2577   0.9813   4.3000   8.2535   0.0000   0.0000   4.3000   8.2535  ?   ?    2.2577   0.9813      ?      ? 
1 1 1   17    8   18 o   2.1655   0.6877   2.0942   5.5089   10.600   10.543  -1.1000   6.4610   2.6081   1.1212   1.7229   0.7966 0.8851682 1.375423 
1 1 1   17    9    0 o   2.8587   1.0341   5.9000   5.4416   5.9000   5.4416   0.0000   0.0000   2.8587   1.0341   2.8587   1.0341 -0.000000 0.000000 
1 1 1   17    9    1 o   8.3118   0.2071   69.997   3.4345   67.230   4.9597   72.546   4.7606   8.1500   0.3043   8.4736   0.2809 -0.3235846 0.4141182 
1 1 1   17    9    2 o   1.7122   0.6895   1.7000   3.6271   0.0000   0.0000   1.7000   3.6271  ?   ?    1.7122   0.6895      ?      ? 
1 1 1   17    9    3 o   3.9533   0.3125   16.105   2.4573   17.475   3.4158   14.636   3.5376   4.1347   0.4131   3.7720   0.4689 0.3626275 0.6249125 
1 1 1   17    9    4 o   3.7176   0.4784   14.893   3.4162   14.600   5.3138   15.100   4.4601   3.6326   0.7560   3.8026   0.5865 -0.1699636 0.9568063 
1 1 1   17    9    5 o   1.8343   0.7390   2.0011   4.1675   2.0011   4.1675   0.0000   0.0000   1.8343   0.7390  ?   ?       ?      ? 
1 1 1   17    9    6 o   2.3373   0.6575   5.9268   3.2028   0.0000   0.0000   5.9268   3.2028  ?   ?    2.3373   0.6575      ?      ? 
1 1 1   17    9    7 o   3.2097   0.4956   10.143   2.8117   8.7282   3.2652   14.200   5.5302   2.8463   0.5929   3.5732   0.7944 -0.7269502 0.9912465 
1 1 1   17    9    8 o   1.4302   0.5775   1.0433   2.5523   1.0433   2.5523   0.0000   0.0000   1.4302   0.5775  ?   ?       ?      ? 
1 1 1   17    9    9 o   2.0084   0.8383   1.6000   5.6109   0.0000   0.0000   1.6000   5.6109  ?   ?    2.0084   0.8383      ?      ? 
1 1 1   17    9   10 o   2.0950   0.6341  -2.2422   4.1813   7.3000   8.7098  -5.1000   4.7664   2.8158   1.0885   1.3743   0.6508 1.441542 1.268213 
1 1 1   17    9   11 o   2.6605   0.5412   7.3422   3.9342   14.175   5.0603  -3.1000   6.2556   3.5786   0.7317   1.7424   0.7977 1.836190 1.082437 
1 1 1   17    9   12 o   3.4482   0.5351   9.6830   4.2023   0.8590   5.1153   28.000   7.3699   1.8343   0.7846   5.0621   0.7279 -3.227787 1.070259 
1 1 1   17    9   13 o   2.5087   0.4890   7.9699   2.4979   9.0830   2.7741   3.1994   5.7430   2.9369   0.4723   2.0806   0.8564 0.8562486 0.9780313 
1 1 1   17    9   14 f   3.5737   0.4507   9.8070   2.6871   5.8899   2.9727   27.300   6.2821   2.2435   0.6343   4.9039   0.6405 -2.660378 0.9014306 
1 1 1   17    9   15 f   1.7077   0.7674  -0.1978   5.4689  -0.1978   5.4689   0.0000   0.0000   1.7077   0.7674  ?   ?       ?      ? 
1 1 1   17    9   16 o   3.0471   0.8964   12.143   5.8279   12.143   5.8279   0.0000   0.0000   3.0471   0.8964  ?   ?       ?      ? 
1 1 1   17    9   17 f   2.8002   0.7488   5.7417   6.6884   26.400   11.022  -6.3000   8.4149   3.8871   1.2494   1.7132   0.8256 2.173912 1.497536 
1 1 1   17   10    0 o   1.2500   0.6444  -3.0000   4.0624   0.0000   0.0000  -3.0000   4.0624   1.2500   0.6444   1.2500   0.6444 -0.000000 0.000000 
1 1 1   17   10    1 f   3.7783   0.3878   14.422   2.8175   16.300   4.7933   13.430   3.4827   3.9452   0.6075   3.6114   0.4822 0.3338273 0.7755846 
1 1 1   17   10    2 o   2.6680   0.5193   7.7608   2.6641   7.7837   3.1254   7.7000   5.0950   2.6808   0.5981   2.6552   0.8491 0.2559257E-01 1.038580 
1 1 1   17   10    3 o   5.5214   0.2526   31.270   2.7614   34.128   3.7725   27.971   4.0530   5.8033   0.3250   5.2395   0.3868 0.5638118 0.5052153 
1 1 1   17   10    4 o   2.6279   0.7531   7.6000   4.1616   0.0000   0.0000   7.6000   4.1616  ?   ?    2.6279   0.7531      ?      ? 
1 1 1   17   10    5 o   4.6517   0.3217   21.985   2.9641   23.600   4.5785   20.819   3.8891   4.7915   0.4778   4.5118   0.4310 0.2796974 0.6434398 
1 1 1   17   10    6 o   2.2820   0.8338   4.9000   4.9573   4.9000   4.9573   0.0000   0.0000   2.2820   0.8338  ?   ?       ?      ? 
1 1 1   17   10    7 o   2.4440   0.5364   4.6222   2.6839   11.000   5.4583   2.5886   3.0822   3.1320   0.8498   1.7560   0.6547 1.375989 1.072702 
1 1 1   17   10    8 o   2.3323   0.5836   3.9712   3.5548   0.6615   4.5101   9.4000   5.7762   1.7530   0.7428   2.9115   0.9004 -1.158506 1.167240 
1 1 1   17   10    9 o   3.2978   0.5173   10.155   2.6944   9.2087   2.9560   14.800   6.5505   2.9907   0.4942   3.6048   0.9088 -0.6140580 1.034501 
1 1 1   17   10   10 o   2.5100   0.5541   4.6171   4.1910   13.500   5.5992  -6.7000   6.3200   3.4561   0.8220   1.5639   0.7432 1.892168 1.108188 
1 1 1   17   10   11 o   2.9115   0.7273   9.5230   5.5020   5.5000   8.2118   12.800   7.4115   2.5612   1.0354   3.2618   1.0218 -0.7006669 1.454637 
1 1 1   17   10   12 o   2.9506   0.7070   8.1671   5.5922   19.500   8.7694   0.4000   7.2598   3.8607   1.0887   2.0405   0.9024 1.820151 1.414081 
1 1 1   17   10   13 o   1.5929   0.7235  -1.2000   5.0174   0.0000   0.0000  -1.2000   5.0174  ?   ?    1.5929   0.7235      ?      ? 
1 1 1   17   10   14 o   3.9715   1.1609   24.500   9.8020   0.0000   0.0000   24.500   9.8020  ?   ?    3.9715   1.1609      ?      ? 
1 1 1   17   10   15 o   2.0897   0.5874   4.2492   3.7660   2.0532   5.7332   5.9160   4.9948   1.9216   0.8265   2.2577   0.8350 -0.3361216 1.174868 
1 1 1   17   10   16 f   3.1072   0.7697   14.746   5.9255   15.500   7.3080   13.300   10.124   3.2942   1.0118   2.9202   1.1601 0.3739657 1.539316 
1 1 1   17   10   17 o   3.1450   1.2029   18.300   10.560   18.300   10.560   0.0000   0.0000   3.1450   1.2029  ?   ?       ?      ? 
1 1 1   17   11    0 o   3.2013   0.6816   7.9000   3.2466   9.5000   4.5914   6.3000   4.5914   3.4954   0.9515   2.9073   0.9761 -0.000000 0.000000 
1 1 1   17   11    1 o   4.0955   0.3590   16.726   2.8595   14.989   3.5771   19.800   4.7594   3.8204   0.4682   4.3706   0.5445 -0.5502603 0.7180729 
1 1 1   17   11    2 o   2.4615   0.7843   6.5000   4.3504   0.0000   0.0000   6.5000   4.3504  ?   ?    2.4615   0.7843      ?      ? 
1 1 1   17   11    3 o   4.1633   0.3748   17.193   2.8916   19.900   5.3334   16.065   3.4412   4.3633   0.6112   3.9632   0.4342 0.4001489 0.7496710 
1 1 1   17   11    5 f   6.4918   0.2404   42.657   3.1157   41.730   4.2671   43.715   4.5601   6.4183   0.3324   6.5653   0.3473 -0.1470289 0.4807397 
1 1 1   17   11    6 o   2.5435   0.5237   7.2791   3.2393   1.0000   5.3562   10.900   4.0674   1.9180   0.8109   3.1689   0.6631 -1.250858 1.047495 
1 1 1   17   11    7 o   2.5227   0.4333   6.7414   2.1693   5.3486   2.8840   8.5564   3.2921   2.2287   0.6229   2.8167   0.6026 -0.5880144 0.8666695 
1 1 1   17   11    8 o   3.3900   0.3499   11.838   2.3310   11.838   3.0302   11.839   3.6483   3.3993   0.4457   3.3806   0.5396 0.1865005E-01 0.6998604 
1 1 1   17   11    9 o   2.5303   0.6004   6.8286   3.9942   10.216   4.9356   0.4000   6.7992   3.0084   0.8046   2.0521   0.8913 0.9562988 1.200744 
1 1 1   17   11   10 o   3.2828   0.4363   9.3461   2.3203   7.6094   2.5733   16.900   5.3668   2.6645   0.5013   3.9011   0.7142 -1.236625 0.8725398 
1 1 1   17   11   11 o   2.9346   0.7068   10.493   5.0193   8.7000   7.1876   12.200   7.0123   2.7391   1.0036   3.1300   0.9956 -0.3909550 1.413612 
1 1 1   17   11   12 o   1.9963   0.9115  -0.8000   8.0993  -0.8000   8.0993   0.0000   0.0000   1.9963   0.9115  ?   ?       ?      ? 
1 1 1   17   11   13 f   2.3163   0.9504   6.0000   7.0429   6.0000   7.0429   0.0000   0.0000   2.3163   0.9504  ?   ?       ?      ? 
1 1 1   17   11   14 o   1.7092   0.5426  -0.3260   3.8742   0.8000   5.1455  -1.8000   5.8871   1.7515   0.7677   1.6668   0.7670 0.8467412E-01 1.085216 
1 1 1   17   11   15 o   2.6157   0.7371   8.8565   5.7977   7.9000   8.0263   9.9000   8.3836   2.5298   1.0233   2.7016   1.0612 -0.1718497 1.474193 
1 1 1   17   11   16 o   2.0595   0.9603   0.1000   9.6962   0.1000   9.6962   0.0000   0.0000   2.0595   0.9603  ?   ?       ?      ? 
1 1 1   17   12    0 o   2.4389   0.6246   4.1825   2.8855   2.8000   4.2167   5.4000   3.9571   2.1747   0.8597   2.7031   0.9064 -0.000000 0.000000 
1 1 1   17   12    1 o   2.5729   0.5846   6.9066   3.3992   8.7000   5.2358   5.6000   4.4691   2.8069   0.8554   2.3389   0.7972 0.4679842 1.169291 
1 1 1   17   12    2 o   4.4697   0.3039   20.462   2.6967   23.519   3.8491   17.515   3.7794   4.8046   0.4006   4.1348   0.4570 0.6698241 0.6077132 
1 1 1   17   12    3 o   2.1309   0.5663   3.9000   3.2835   3.3000   4.6435   4.5000   4.6435   2.0566   0.7948   2.2052   0.8068 -0.1485746 1.132573 
1 1 1   17   12    4 o   5.1612   0.2813   26.877   2.8829   22.808   3.8941   31.812   4.2886   4.7296   0.4117   5.5928   0.3834 -0.8632455 0.5625607 
1 1 1   17   12    5 o   1.9709   0.5265   3.0123   2.9941   5.0000   3.8574   0.0000   4.7487   2.2099   0.7407   1.7320   0.7485 0.4778776 1.053084 
1 1 1   17   12    6 o   2.7428   0.5006   8.5731   2.8125   10.300   3.6358   6.0000   4.4381   3.0929   0.6094   2.3927   0.7944 0.7001462 1.001220 
1 1 1   17   12    7 o   2.6769   0.5358   8.8138   3.1429   2.5000   6.2848   10.919   3.6293   2.1651   0.8941   3.1886   0.5909 -1.023486 1.071689 
1 1 1   17   12    8 o   2.8384   0.5355   9.9433   2.8754   11.061   3.1670   4.7000   6.8600   3.2699   0.4843   2.4068   0.9553 0.8631365 1.071032 
1 1 1   17   12    9 o   1.8038   0.5636  -0.5663   3.9373  -1.3180   5.1410   0.5000   6.1232   1.6632   0.7459   1.9444   0.8452 -0.2811966 1.127249 
1 1 1   17   12   10 o   2.4125   0.6189   5.6979   4.7118  -7.9000   9.0860   10.700   5.5107   1.8440   0.8804   2.9810   0.8702 -1.136995 1.237895 
1 1 1   17   12   11 o   2.4546   1.0686   5.0000   9.8194   5.0000   9.8194   0.0000   0.0000   2.4546   1.0686  ?   ?       ?      ? 
1 1 1   17   12   12 o   1.6379   0.5333  -1.4612   3.9106  -1.1521   4.9057  -2.0000   6.4767   1.5609   0.7114   1.7150   0.7946 -0.1540836 1.066535 
1 1 1   17   12   13 o   3.3396   0.6495   15.583   4.8025   19.846   6.2847   9.6000   7.4453   4.0024   0.8129   2.6768   1.0134 1.325534 1.299092 
1 1 1   17   12   14 o   1.8494   0.8041   1.4317   5.5459   1.4317   5.5459   0.0000   0.0000   1.8494   0.8041  ?   ?       ?      ? 
1 1 1   17   12   15 f   2.0324   0.6339   1.9567   5.0043  -0.8000   6.5578   5.8000   7.7432   1.7714   0.8131   2.2935   0.9726 -0.5220368 1.267709 
1 1 1   17   12   16 o   1.9144   0.5983   1.4702   4.3171  -0.8176   5.3589   5.7000   7.2867   1.6086   0.7371   2.2202   0.9426 -0.6115654 1.196624 
1 1 1   17   13    0 f   5.0132   0.4422   23.687   3.8090   18.700   5.2799   29.100   5.5005   4.7526   0.7050   5.2737   0.5341 -0.000000 0.000000 
1 1 1   17   13    1 o   3.3929   0.5235   11.881   3.5522   0.0000   0.0000   11.881   3.5522  ?   ?    3.3929   0.5235      ?      ? 
1 1 1   17   13    2 o   2.8009   0.8933   8.6000   5.6424   8.6000   5.6424   0.0000   0.0000   2.8009   0.8933  ?   ?       ?      ? 
1 1 1   17   13    3 o   3.8858   0.7611   16.600   5.7032   16.600   5.7032   0.0000   0.0000   3.8858   0.7611  ?   ?       ?      ? 
1 1 1   17   13    4 o   1.5328   0.6971  -2.3000   4.6771   0.0000   0.0000  -2.3000   4.6771  ?   ?    1.5328   0.6971      ?      ? 
1 1 1   17   13    5 o   2.3021   0.5393   5.8219   2.8304   6.9000   3.2049   2.0000   6.0340   2.5142   0.6367   2.0899   0.8706 0.4243183 1.078572 
1 1 1   17   13    6 o   2.9665   0.5315   10.191   2.9929   7.8000   5.9530   11.000   3.4623   2.6817   0.9201   3.2513   0.5324 -0.5696297 1.063021 
1 1 1   17   13    7 o   2.4854   0.5787   5.3181   2.8940   10.500   6.2250   3.8894   3.2687   3.0043   0.9357   1.9665   0.6814 1.037720 1.157452 
1 1 1   17   13    8 o   2.6394   0.5644   4.3428   2.6840   2.2304   2.9190   15.900   6.8276   1.6515   0.6323   3.6272   0.9352 -1.975645 1.128853 
1 1 1   17   13    9 o   3.2043   0.7031   14.387   5.6360   3.5000   10.860   18.400   6.5935   2.5075   1.1066   3.9011   0.8675 -1.393601 1.406123 
1 1 1   17   13   10 o   1.8880   0.5971  -0.0233   4.5538  -1.7000   5.9233   2.4000   7.1210   1.6879   0.7740   2.0882   0.9095 -0.4003079 1.194272 
1 1 1   17   13   11 o   2.9051   0.8591   11.047   5.3410   11.047   5.3410   0.0000   0.0000   2.9051   0.8591  ?   ?       ?      ? 
1 1 1   17   13   12 o   2.3141   0.7057   4.7586   5.4696   5.2000   10.638   4.6000   6.3770   2.4458   1.0865   2.1825   0.9009 0.2633147 1.411419 
1 1 1   17   13   13 o   2.7706   0.6314   9.9294   3.9401   9.7448   5.1102   10.200   6.1873   2.7657   0.8455   2.7755   0.9381 -0.9788752E-02 1.262898 
1 1 1   17   13   14 o   2.3146   1.0500   3.9000   10.524   3.9000   10.524   0.0000   0.0000   2.3146   1.0500  ?   ?       ?      ? 
1 1 1   17   13   15 f   2.3660   0.6593   5.9534   4.7448   1.2570   6.0749   13.300   7.5980   1.8258   0.8154   2.9062   1.0362 -1.080403 1.318558 
1 1 1   17   14    0 o   6.4682   0.3461   43.216   4.4093   40.200   6.2014   46.300   6.2704   6.2294   0.5054   6.7070   0.4728 -0.000000 0.000000 
1 1 1   17   14    1 o   2.5923   0.4701   8.0028   2.9824  -0.3000   5.1924   12.090   3.6433   1.7715   0.7740   3.4130   0.5337 -1.641493 0.9401612 
1 1 1   17   14    2 f   4.0684   0.3659   18.149   2.6632   10.433   3.7653   25.872   3.7673   3.0982   0.6291   5.0387   0.3738 -1.940476 0.7318277 
1 1 1   17   14    3 o   3.1602   0.5018   9.8192   2.8756   7.9000   3.3846   14.800   5.4525   2.6831   0.6397   3.6373   0.7733 -0.9541476 1.003649 
1 1 1   17   14    4 o   2.2856   0.6113   4.3418   3.9196   1.9000   5.2957   7.3000   5.8290   1.9672   0.8172   2.6040   0.9095 -0.6367596 1.222679 
1 1 1   17   14    5 o   3.2563   0.6021   11.963   4.1123   7.6000   5.5440   17.300   6.1316   2.6184   0.8880   3.8942   0.8135 -1.275731 1.204289 
1 1 1   17   14    6 o   2.0207   0.8220   2.8000   5.2127   2.8000   5.2127   0.0000   0.0000   2.0207   0.8220  ?   ?       ?      ? 
1 1 1   17   14    9 o   2.6894   0.7557   8.9000   4.2332   8.9000   4.2332   0.0000   0.0000   2.6894   0.7557  ?   ?       ?      ? 
1 1 1   17   14   10 o   2.1452   0.6557   3.2995   5.3357  -0.8000   8.2078   6.3000   7.0219   1.9517   0.9008   2.3386   0.9530 -0.3869200 1.311370 
1 1 1   17   14   11 o   2.1779   1.0057   0.0000   10.248   0.0000   10.248   0.0000   0.0000   2.1779   1.0057  ?   ?       ?      ? 
1 1 1   17   14   12 o   2.7535   0.7174   10.023   5.2880   7.2000   7.2676   13.200   7.7087   2.4594   0.9810   3.0475   1.0469 -0.5880947 1.434723 
1 1 1   17   14   13 o   3.3718   0.7128   16.441   5.1464   16.400   6.6886   16.500   8.0573   3.4469   0.9429   3.2967   1.0691 0.1502628 1.425560 
1 1 1   17   14   14 o   2.2892   0.6547   6.6141   4.9295   9.2091   6.0523   1.5000   8.4963   2.5505   0.9230   2.0280   0.9288 0.5225561 1.309428 
1 1 1   17   15    0 o   5.8719   0.4583   33.303   4.4933   45.000   6.4690   22.400   6.2458   6.5840   0.4978   5.1599   0.7697 -0.000000 0.000000 
1 1 1   17   15    1 o   1.9100   0.3803   2.0152   2.2586  -5.5348   3.3257   8.4784   3.0771   1.0318   0.5023   2.7883   0.5710 -1.756521 0.7605036 
1 1 1   17   15    2 o   2.2234   0.7371   5.3390   3.8220   5.3390   3.8220   0.0000   0.0000   2.2234   0.7371  ?   ?       ?      ? 
1 1 1   17   15    3 o   2.7330   0.8576   8.7000   5.2190   8.7000   5.2190   0.0000   0.0000   2.7330   0.8576  ?   ?       ?      ? 
1 1 1   17   15    4 o   1.6987   0.6679   2.1950   3.3246   0.0000   0.0000   2.1950   3.3246  ?   ?    1.6987   0.6679      ?      ? 
1 1 1   17   15    5 o   2.9781   1.0004   11.200   7.0363   0.0000   0.0000   11.200   7.0363  ?   ?    2.9781   1.0004      ?      ? 
1 1 1   17   15    6 o   2.3094   0.5863   5.2057   3.1127   8.9000   6.1166   3.9146   3.6159   2.6729   0.9317   1.9460   0.7120 0.7268996 1.172617 
1 1 1   17   15    7 o   2.0550   0.5544   3.9247   2.7708   6.3000   5.7565   3.2084   3.1611   2.3258   0.8885   1.7842   0.6634 0.5415922 1.108843 
1 1 1   17   15    8 f   1.7668   0.4795   3.0119   2.4083   2.0410   3.5981   3.8000   3.2416   1.6632   0.6805   1.8703   0.6757 -0.2071273 0.9589397 
1 1 1   17   15    9 o   2.7184   0.6827   10.008   4.7827   12.300   6.5557   7.4000   6.9929   2.9874   0.9639   2.4494   0.9669 0.5380192 1.365335 
1 1 1   17   15   10 f   3.0862   0.6471   12.354   4.2038   11.499   5.3748   13.700   6.7465   2.9978   0.8547   3.1746   0.9716 -0.1768274 1.294102 
1 1 1   17   15   11 o   1.9939   0.8583   2.5000   6.1943   2.5000   6.1943   0.0000   0.0000   1.9939   0.8583  ?   ?       ?      ? 
1 1 1   17   15   12 o   1.5779   0.5211  -2.9370   4.1810   0.5184   4.9291 -11.8000   7.8942   1.6725   0.7414   1.4833   0.7325 0.1891233 1.042235 
1 1 1   17   15   13 o   3.1927   1.0822   16.600   8.2348   0.0000   0.0000   16.600   8.2348  ?   ?    3.1927   1.0822      ?      ? 
1 1 1   17   16    0 o   3.8298   1.0568   12.000   5.6094   12.000   5.6094   0.0000   0.0000   3.8298   1.0568   3.8298   1.0568 -0.000000 0.000000 
1 1 1   17   16    1 o   3.9924   0.5041   20.287   3.4351   13.400   6.1374   23.429   4.1451   3.2616   0.9076   4.7231   0.4388 -1.461522 1.008137 
1 1 1   17   16    2 o   2.5926   0.6299   7.8451   3.9819   10.800   6.0600   5.6000   5.2822   2.9149   0.9253   2.2703   0.8549 0.6446064 1.259812 
1 1 1   17   16    3 o   2.0287   0.5452   4.0372   2.9392   5.0000   4.9971   3.5279   3.6344   2.1714   0.8282   1.8860   0.7093 0.2854294 1.090472 
1 1 1   17   16    5 o   2.0211   0.8156   3.9000   5.0859   3.9000   5.0859   0.0000   0.0000   2.0211   0.8156  ?   ?       ?      ? 
1 1 1   17   16    6 o   1.7868   0.5344   2.1629   2.8090   2.0000   6.2955   2.2034   3.1388   1.9485   0.8517   1.6250   0.6458 0.3234659 1.068891 
1 1 1   17   16    7 o   2.8947   0.5144   10.336   2.8664   9.7000   5.0496   10.638   3.4817   2.7431   0.8408   3.0462   0.5928 -0.3031485 1.028764 
1 1 1   17   16    8 f   3.4864   0.7015   15.915   5.1010   12.200   6.5369   21.700   8.1570   3.0022   0.9619   3.9707   1.0213 -0.9685323 1.402990 
1 1 1   17   16    9 f   1.9293   0.5721   2.1747   2.7377   1.5898   2.9561   5.7000   7.2574   1.5261   0.6197   2.3324   0.9617 -0.8062812 1.144104 
1 1 1   17   16   10 o   3.8299   0.6375   17.437   4.6906   12.270   5.7329   27.900   8.1582   3.0403   0.8876   4.6195   0.9154 -1.579285 1.275020 
1 1 1   17   16   11 o   2.4622   0.7035   5.1728   3.2759   16.800   11.556   4.1568   3.4160   3.0124   1.2245   1.9121   0.6932 1.100319 1.407079 
1 1 1   17   16   12 o   2.1805   1.0219   1.8000   11.211   1.8000   11.211   0.0000   0.0000   2.1805   1.0219  ?   ?       ?      ? 
1 1 1   17   17    1 o   2.3256   0.5535   6.4104   3.6086  -0.1000   5.7669   10.600   4.6262   1.7456   0.7859   2.9055   0.7798 -1.159934 1.107092 
1 1 1   17   17    2 o   3.1849   0.5490   11.546   3.3196   8.9928   4.0222   17.000   5.8789   2.7059   0.7275   3.6638   0.8225 -0.9579537 1.098043 
1 1 1   17   17    3 o   2.3899   0.6329   7.1477   4.1772   5.0000   6.4491   8.7000   5.4827   2.2009   0.9069   2.5790   0.8830 -0.3781376 1.265805 
1 1 1   17   17    4 o   2.9657   0.4528   10.115   2.9677   3.0450   4.0371   18.428   4.3775   1.8343   0.7313   4.0972   0.5342 -2.262912 0.9056613 
1 1 1   17   17    5 o   1.7316   0.7852  -0.7000   5.8785  -0.7000   5.8785   0.0000   0.0000   1.7316   0.7852  ?   ?       ?      ? 
1 1 1   17   17    6 o   1.3557   0.6066  -0.6377   3.3797  -0.6377   3.3797   0.0000   0.0000   1.3557   0.6066  ?   ?       ?      ? 
1 1 1   17   17    7 o   2.0864   0.9002   2.9000   6.8453   0.0000   0.0000   2.9000   6.8453  ?   ?    2.0864   0.9002      ?      ? 
1 1 1   17   17    8 o   3.5245   0.4414   13.885   2.9812   15.900   4.8143   12.632   3.7967   3.6724   0.6805   3.3766   0.5622 0.2957876 0.8827416 
1 1 1   17   17    9 f   2.6658   0.4508   8.4654   2.3715   8.0584   3.3001   8.9000   3.4101   2.5967   0.6396   2.7350   0.6355 -0.1383471 0.9016917 
1 1 1   17   17   10 o   4.1431   1.0075   25.000   8.2673   0.0000   0.0000   25.000   8.2673  ?   ?    4.1431   1.0075      ?      ? 
1 1 1   17   18    0 o   2.9194   0.7553   7.4763   4.5284  10.0000   5.6404   2.9000   7.5954   3.4651   1.0885   2.3737   1.0474 -0.000000 0.000000 
1 1 1   17   18    1 o   1.9284   0.5991   1.3780   4.4629   2.2000   6.0547   0.4000   6.6041   1.9650   0.8472   1.8918   0.8471 0.7324088E-01 1.198110 
1 1 1   17   18    2 o   4.8575   0.3540   25.463   3.4364   26.710   4.9105   24.265   4.8107   4.9794   0.4931   4.7356   0.5079 0.2437930 0.7079028 
1 1 1   17   18    3 o   1.8526   0.5403  -0.4035   3.1009   7.9000   6.0492  -3.3629   3.6114   2.5101   0.9205   1.1952   0.5662 1.314890 1.080694 
1 1 1   17   18    4 o   3.5178   0.5245   16.062   3.5895   20.141   4.6125   9.8000   5.7155   4.2931   0.5372   2.7425   0.9010 1.550549 1.049026 
1 1 1   17   18    5 f   2.9976   0.7838   11.200   4.7525   0.0000   0.0000   11.200   4.7525  ?   ?    2.9976   0.7838      ?      ? 
1 1 1   17   18    6 o   1.9609   0.5427   3.9808   2.9733   2.2000   5.8370   4.6049   3.4552   1.9184   0.8295   2.0035   0.7002 -0.8517051E-01 1.085483 
1 1 1   17   18    7 o   2.9998   0.6432   10.721   3.7433   10.721   3.7433   0.0000   0.0000   2.9998   0.6432  ?   ?       ?      ? 
1 1 1   17   18    8 o   2.3259   0.7965   7.0000   4.4612   7.0000   4.4612   0.0000   0.0000   2.3259   0.7965  ?   ?       ?      ? 
1 1 1   17   19    0 o   2.0862   0.8761   2.6000   4.8436   2.6000   4.8436   0.0000   0.0000   2.0862   0.8761   2.0862   0.8761 -0.000000 0.000000 
1 1 1   17   19    1 o   2.1800   0.6294   3.7746   4.2747   9.4000   7.1908   0.7000   5.3161   2.6164   0.9946   1.7436   0.7716 0.8728238 1.258808 
1 1 1   17   19    2 o   2.8641   0.6520   8.8011   3.9828   5.2238   4.6348   18.900   7.7875   2.1236   0.8006   3.6046   1.0292 -1.481037 1.303939 
1 1 1   17   19    3 o   2.1581   0.8692   5.2000   5.7648   5.2000   5.7648   0.0000   0.0000   2.1581   0.8692  ?   ?       ?      ? 
1 1 1   17   19    4 o   2.0257   0.9305   0.9000   8.6120   0.0000   0.0000   0.9000   8.6120  ?   ?    2.0257   0.9305      ?      ? 
1 1 1   17   19    5 o   1.1596   0.5549  -3.7716   3.6531  -3.7716   3.6531   0.0000   0.0000   1.1596   0.5549  ?   ?       ?      ? 
1 1 1   17   19    6 o   2.4117   0.6941   7.8244   5.1517   6.7000   6.5839   9.6000   8.2733   2.2858   0.9260   2.5375   1.0343 -0.2517214 1.388251 
1 1 1   17   20    0 o   3.1256   1.1826   9.0000   7.4955   0.0000   0.0000   9.0000   7.4955   3.1256   1.1826   3.1256   1.1826 -0.000000 0.000000 
1 1 1   17   20    1 o   1.8994   0.7732   3.6016   4.6165   0.0000   0.0000   3.6016   4.6165  ?   ?    1.8994   0.7732      ?      ? 
1 1 1   17   20    2 o   2.6153   0.6552   10.307   4.6147   12.400   5.4790   5.2000   8.5600   2.9990   0.8654   2.2317   0.9838 0.7672744 1.310301 
1 1 1   18    0    0 o   7.3566   0.5316   55.400   7.7277   0.0000   0.0000   55.400   7.7277   7.3566   0.5316   7.3566   0.5316 -0.000000 0.000000 
1 1 1   18    0    1 o   1.8044   0.8547  -1.2000   5.8569   0.0000   0.0000  -1.2000   5.8569   1.8044   0.8547   1.8044   0.8547 -0.000000 0.000000 
1 1 1   18    0    2 o   3.0660   0.4281   36.958   4.8892   39.200   6.6968   34.400   7.1546   6.1321   0.5566   0.0000   0.6507 -0.000000 0.000000 
1 1 1   18    0    3 o   3.6189   1.1511   10.100   6.3041   0.0000   0.0000   10.100   6.3041   3.6189   1.1511   3.6189   1.1511 -0.000000 0.000000 
1 1 1   18    0    4 o   2.5877   0.7225   3.9976   4.1767   5.7000   6.3506   2.7000   5.5445   2.8732   1.0880   2.3022   0.9510 -0.000000 0.000000 
1 1 1   18    0    5 f   2.1053   0.9349   0.9000   6.1300   0.0000   0.0000   0.9000   6.1300   2.1053   0.9349   2.1053   0.9349 -0.000000 0.000000 
1 1 1   18    0    6 o   2.8125   1.0851   5.3000   6.4814   5.3000   6.4814   0.0000   0.0000   2.8125   1.0851   2.8125   1.0851 -0.000000 0.000000 
1 1 1   18    0    7 o   1.5895   0.7988  -3.2000   5.8629  -3.2000   5.8629   0.0000   0.0000   1.5895   0.7988   1.5895   0.7988 -0.000000 0.000000 
1 1 1   18    0    9 f   2.6912   1.0552   4.6000   6.2761   0.0000   0.0000   4.6000   6.2761   2.6912   1.0552   2.6912   1.0552 -0.000000 0.000000 
1 1 1   18    0   10 o   2.0421   0.9539  -0.8000   7.0802  -0.8000   7.0802   0.0000   0.0000   2.0421   0.9539   2.0421   0.9539 -0.000000 0.000000 
1 1 1   18    0   12 f   2.1168   0.9842  -0.5000   7.4610  -0.5000   7.4610   0.0000   0.0000   2.1168   0.9842   2.1168   0.9842 -0.000000 0.000000 
1 1 1   18    0   13 f   3.5416   0.9012   9.6963   5.8035   11.000   8.5867   8.6000   7.8742   3.7256   1.3142   3.3575   1.2336 -0.000000 0.000000 
1 1 1   18    0   14 o   2.1200   0.7038  -0.1046   5.4777  -0.5000   8.3043   0.2000   7.2881   2.1417   1.0160   2.0984   0.9742 -0.000000 0.000000 
1 1 1   18    0   15 o   2.6300   1.1056   4.9000   7.7276   0.0000   0.0000   4.9000   7.7276   2.6300   1.1056   2.6300   1.1056 -0.000000 0.000000 
1 1 1   18    0   16 o   3.9949   1.3900   14.800   9.5101   14.800   9.5101   0.0000   0.0000   3.9949   1.3900   3.9949   1.3900 -0.000000 0.000000 
1 1 1   18    0   17 o   2.2791   0.9366   3.4000   5.3302   0.0000   0.0000   3.4000   5.3302   2.2791   0.9366   2.2791   0.9366 -0.000000 0.000000 
1 1 1   18    0   18 o   4.5245   0.8279   13.636   4.8974   32.900   10.516   8.3000   5.5342   5.9354   1.2670   3.1135   1.0660 -0.000000 0.000000 
1 1 1   18    1    0 f   6.7724   0.3768   46.670   5.0680   0.0000   0.0000   46.670   5.0680   6.7724   0.3768   6.7724   0.3768 -0.000000 0.000000 
1 1 1   18    1    1 o   3.3255   0.5101   15.333   3.6039   21.002   4.2703   1.3000   6.7185   4.5232   0.4720   2.1278   0.9043 2.395406 1.020118 
1 1 1   18    1    2 o   5.2896   0.3598   27.081   3.2072   25.654   3.6193   32.300   6.9210   5.0255   0.3601   5.5537   0.6231 -0.5282254 0.7196638 
1 1 1   18    1    3 o   3.0933   0.4529   10.614   2.7157   12.426   3.5817   8.1644   4.1651   3.4678   0.5164   2.7188   0.7443 0.7490349 0.9058716 
1 1 1   18    1    4 o   4.4238   0.4037   17.637   3.1823   14.765   3.6378   27.000   6.5680   3.7867   0.4803   5.0609   0.6489 -1.274152 0.8073276 
1 1 1   18    1    5 o   2.7090   0.4543   8.4672   2.6032   11.612   3.3913   3.9562   4.0616   3.3519   0.5059   2.0662   0.7548 1.285720 0.9086409 
1 1 1   18    1    6 o   2.3091   0.5636   5.4312   2.8819   5.7551   3.2684   4.3000   6.1088   2.3038   0.6695   2.3144   0.9068 -0.1056814E-01 1.127192 
1 1 1   18    1    7 o   2.3146   0.8309   5.2474   4.8938   5.2474   4.8938   0.0000   0.0000   2.3146   0.8309  ?   ?       ?      ? 
1 1 1   18    1    8 o   3.0602   0.6241   8.2174   3.9290   17.700   7.4038   4.5000   4.6356   3.9216   0.9533   2.1988   0.8059 1.722743 1.248277 
1 1 1   18    1    9 o   2.4036   0.8904   5.4000   5.6845   0.0000   0.0000   5.4000   5.6845  ?   ?    2.4036   0.8904      ?      ? 
1 1 1   18    1   10 o   3.1879   0.5936   12.154   4.0634   6.1000   6.6368   15.785   5.1393   2.5604   0.9594   3.8153   0.6993 -1.254932 1.187230 
1 1 1   18    1   11 o   3.5838   0.6477   14.036   4.3563   16.100   8.0542   13.182   5.1792   3.7157   1.0418   3.4519   0.7698 0.2638004 1.295339 
1 1 1   18    1   12 o   2.7365   0.6137   8.2826   3.7694   7.9840   5.2527   8.5997   5.4124   2.6929   0.8622   2.7800   0.8735 -0.8718681E-01 1.227378 
1 1 1   18    1   13 f   2.3971   0.6635   5.0949   4.3502   5.1000   8.0061   5.0928   5.1819   2.5091   1.0195   2.2850   0.8494 0.2240801 1.326982 
1 1 1   18    1   14 o   2.1267   0.6633   0.7296   5.6539   3.8000   7.2916  -3.9000   8.9536   2.2730   0.9528   1.9805   0.9232 0.2924999 1.326686 
1 1 1   18    1   15 o   1.6180   0.6987   0.8744   4.1312   0.0000   0.0000   0.8744   4.1312  ?   ?    1.6180   0.6987      ?      ? 
1 1 1   18    1   16 o   2.0944   0.6105   3.5153   4.4556   6.9253   5.6880  -1.9000   7.1679   2.3810   0.8890   1.8077   0.8370 0.5733197 1.221008 
1 1 1   18    1   17 o   2.2031   0.5923   4.9456   3.6563   2.6000   4.8129   8.1468   5.6225   1.8730   0.7787   2.5332   0.8926 -0.6601335 1.184529 
1 1 1   18    1   18 o   1.4981   0.4944  -1.8789   3.3853  -1.6087   4.0553  -2.5000   6.1489   1.3763   0.6345   1.6199   0.7584 -0.2435330 0.9888390 
1 1 1   18    2    0 o   2.2708   0.9610   2.2000   5.9096   0.0000   0.0000   2.2000   5.9096   2.2708   0.9610   2.2708   0.9610 -0.000000 0.000000 
1 1 1   18    2    1 o   2.9476   0.4839   9.5219   2.7894   9.3950   4.1417   9.6273   3.7735   2.9209   0.7148   2.9743   0.6523 -0.5341387E-01 0.9677057 
1 1 1   18    2    2 o   1.7298   0.7081   1.4437   3.8995   1.4437   3.8995   0.0000   0.0000   1.7298   0.7081  ?   ?       ?      ? 
1 1 1   18    2    3 o   1.9983   0.5325   3.4598   2.5945   3.7772   2.9280   2.3000   5.5970   1.9325   0.6454   2.0640   0.8471 -0.1314453 1.064904 
1 1 1   18    2    4 o   1.8616   0.5372   2.1707   2.8303   2.8807   3.1722  -0.6000   6.2665   1.8083   0.6661   1.9149   0.8431 -0.1066093 1.074451 
1 1 1   18    2    5 o   2.9757   0.8725  10.0000   5.5288  10.0000   5.5288   0.0000   0.0000   2.9757   0.8725  ?   ?       ?      ? 
1 1 1   18    2    6 o   1.5737   0.7292  -3.8000   5.4558  -3.8000   5.4558   0.0000   0.0000   1.5737   0.7292  ?   ?       ?      ? 
1 1 1   18    2    7 o   3.1896   0.5608   11.483   4.6493   20.500   6.0150  -1.9000   7.3277   4.3988   0.6837   1.9805   0.8892 2.418304 1.121680 
1 1 1   18    2    9 f   2.1292   0.8723   2.5000   5.9220   0.0000   0.0000   2.5000   5.9220  ?   ?    2.1292   0.8723      ?      ? 
1 1 1   18    2   10 o   2.6034   0.9714   6.4000   6.7885   0.0000   0.0000   6.4000   6.7885  ?   ?    2.6034   0.9714      ?      ? 
1 1 1   18    2   11 o   3.2793   1.0145   12.300   7.3320   12.300   7.3320   0.0000   0.0000   3.2793   1.0145  ?   ?       ?      ? 
1 1 1   18    2   12 o   2.3988   0.6611   4.8315   4.0460   4.6000   8.5738   4.8978   4.5891   2.5601   1.0493   2.2376   0.8045 0.3224361 1.322182 
1 1 1   18    2   13 o   2.9710   0.6923   10.836   4.9404   5.1000   9.2860   13.100   5.8347   2.5970   1.0808   3.3450   0.8655 -0.7479792 1.384638 
1 1 1   18    2   14 o   1.9123   0.8822  -2.6000   7.8556  -2.6000   7.8556   0.0000   0.0000   1.9123   0.8822  ?   ?       ?      ? 
1 1 1   18    2   15 o   2.1687   0.5915   3.2326   3.7240   10.400   6.3619  -0.5032   4.5930   2.7716   0.9511   1.5659   0.7035 1.205792 1.183004 
1 1 1   18    2   16 o   2.2555   0.5691   4.9175   3.7818  -1.0305   5.4217   10.553   5.2776   1.6500   0.7504   2.8610   0.8559 -1.210977 1.138280 
1 1 1   18    2   17 o   1.7645   0.5317   1.6786   2.9513   1.4209   3.4211   2.4284   5.8353   1.5732   0.6555   1.9559   0.8373 -0.3827213 1.063338 
1 1 1   18    2   18 o   2.3173   0.9552   6.7000   7.1556   6.7000   7.1556   0.0000   0.0000   2.3173   0.9552  ?   ?       ?      ? 
1 1 1   18    3    0 o   2.0681   0.5981   2.3597   3.1507  -1.8000   5.6748   4.2134   3.7882   1.7019   0.8226   2.4343   0.8684 -0.000000 0.000000 
1 1 1   18    3    1 o   3.9122   0.3557   14.935   2.7009   11.159   3.4187   21.206   4.4056   3.2855   0.5203   4.5388   0.4853 -1.253293 0.7114835 
1 1 1   18    3    2 o   3.2800   0.5323   11.994   3.3477   12.296   4.2516   11.500   5.4306   3.3665   0.6550   3.1935   0.8393 0.1730146 1.064626 
1 1 1   18    3    3 o   2.7259   0.5955   7.1051   3.8760   2.5000   5.1003   13.400   5.9631   2.0176   0.8158   3.4343   0.8678 -1.416683 1.191093 
1 1 1   18    3    4 o   2.0651   0.7427   4.0549   3.9113   4.0549   3.9113   0.0000   0.0000   2.0651   0.7427  ?   ?       ?      ? 
1 1 1   18    3    5 o   4.8539   0.3166   23.786   2.9819   22.624   3.7464   25.796   4.9256   4.7078   0.3979   5.0001   0.4926 -0.2922320 0.6331833 
1 1 1   18    3    6 o   2.8521   0.4682   9.2811   2.6598   11.099   3.3788   6.3200   4.3129   3.2758   0.5157   2.4284   0.7817 0.8474605 0.9364672 
1 1 1   18    3    7 f   5.7471   0.3086   33.880   3.5392   34.913   4.8934   32.747   5.1251   5.8445   0.4186   5.6497   0.4536 0.1948280 0.6172352 
1 1 1   18    3    8 o   2.1600   0.5525   4.3381   3.0944   3.2652   4.3614   5.4256   4.3910   2.0143   0.7725   2.3057   0.7902 -0.2913880 1.105049 
1 1 1   18    3    9 o   2.5275   0.6627   4.4376   4.9452  -1.7000   6.9052   10.900   7.0855   1.9409   0.8679   3.1141   1.0018 -1.173190 1.325487 
1 1 1   18    3   10 o   4.4258   0.8125   21.600   6.9267   0.0000   0.0000   21.600   6.9267  ?   ?    4.4258   0.8125      ?      ? 
1 1 1   18    3   11 f   3.0865   0.6963   10.488   4.6417   11.300   8.1658   10.100   5.6418   3.1738   1.0777   2.9993   0.8819 0.1745052 1.392521 
1 1 1   18    3   12 o   2.3315   0.7085   1.6500   5.9751   3.2000   8.4500   0.1000   8.4500   2.4355   1.0235   2.2274   0.9799 0.2081513 1.416938 
1 1 1   18    3   13 o   1.9388   0.6003   0.2561   4.4385   1.6171   5.7220  -1.8000   7.0330   1.9755   0.8368   1.9020   0.8610 0.7350111E-01 1.200663 
1 1 1   18    3   14 o   4.6899   0.8449   26.500   7.6338   26.500   7.6338   0.0000   0.0000   4.6899   0.8449  ?   ?       ?      ? 
1 1 1   18    3   15 f   2.2327   0.6304   5.1744   4.3123   7.9530   6.3527   2.8000   5.8725   2.4883   0.9374   1.9771   0.8430 0.5111783 1.260735 
1 1 1   18    3   16 o   1.9235   0.6205   0.0427   4.7313  -0.1000   9.3351   0.0920   5.4884   2.1068   0.9681   1.7403   0.7763 0.3664852 1.240932 
1 1 1   18    3   17 o   2.8814   0.7604   10.265   4.4462   0.0000   0.0000   10.265   4.4462  ?   ?    2.8814   0.7604      ?      ? 
1 1 1   18    3   18 o   2.9526   0.9841   12.994   6.8087   12.994   6.8087   0.0000   0.0000   2.9526   0.9841  ?   ?       ?      ? 
1 1 1   18    4    0 o   4.3630   0.8538   15.400   5.3359   15.400   5.3359   0.0000   0.0000   4.3630   0.8538   4.3630   0.8538 -0.000000 0.000000 
1 1 1   18    4    1 o   3.6083   0.4391   13.660   3.0862   15.706   4.6883   12.095   4.0997   3.8729   0.6053   3.3437   0.6363 0.5292301 0.8781919 
1 1 1   18    4    2 o   1.9511   0.5236   1.0637   2.9946  -2.1721   3.7224   7.0000   5.0418   1.3472   0.6162   2.5550   0.8466 -1.207878 1.047113 
1 1 1   18    4    3 o   3.8762   0.4882   14.699   3.5440   11.396   4.2895   21.800   6.2904   3.2242   0.6863   4.5282   0.6946 -1.304008 0.9764388 
1 1 1   18    4    4 o   2.8118   0.5441   9.1329   3.1603   10.467   3.9327   6.7000   5.3098   3.0974   0.6553   2.5261   0.8688 0.5712869 1.088226 
1 1 1   18    4    5 o   3.8278   0.6335   15.413   4.8495   15.413   4.8495   0.0000   0.0000   3.8278   0.6335  ?   ?       ?      ? 
1 1 1   18    4    6 o   2.7286   0.6284   8.0612   3.9378   9.3000   5.7971   7.0000   5.3657   2.8859   0.9036   2.5713   0.8736 0.3145690 1.256829 
1 1 1   18    4    7 o   2.1828   0.5303   4.2515   2.6757   3.0295   3.2485   6.8298   4.7187   1.8432   0.6748   2.5225   0.8182 -0.6793247 1.060552 
1 1 1   18    4    8 o   1.9453   0.5852   0.6391   3.5197   3.0000   6.9767  -0.1669   4.0764   2.2956   0.9443   1.5949   0.6914 0.7007167 1.170391 
1 1 1   18    4    9 o   1.5663   0.4932  -1.2221   3.0688  -0.7560   4.7799  -1.5489   4.0027   1.6728   0.7364   1.4599   0.6562 0.2128773 0.9863505 
1 1 1   18    4   10 o   3.5199   0.7399   13.708   5.8886   20.700   8.7009   7.8000   7.9987   4.2170   1.0385   2.8228   1.0542 1.394192 1.479797 
1 1 1   18    4   11 f   2.1166   0.6241   2.0640   4.3368   2.3115   5.6212   1.7000   6.8165   2.0682   0.8488   2.1651   0.9151 -0.9691834E-01 1.248150 
1 1 1   18    4   12 o   2.6889   0.5885   7.4023   4.2917   13.982   5.6463  -1.6000   6.6043   3.5001   0.8208   1.8776   0.8435 1.622497 1.176976 
1 1 1   18    4   13 f   3.2156   0.9434   12.625   6.4627   12.625   6.4627   0.0000   0.0000   3.2156   0.9434  ?   ?       ?      ? 
1 1 1   18    4   14 o   2.3593   0.7246   3.9937   6.3140   5.9000   9.5259   2.5000   8.4325   2.5005   1.0701   2.2181   0.9772 0.2824500 1.449154 
1 1 1   18    4   15 o   1.6659   0.5704  -3.6915   4.0767  -3.4000   10.285  -3.7459   4.4404   2.0104   0.9533   1.3214   0.6265 0.6890892 1.140704 
1 1 1   18    4   16 o   2.0774   0.9539  -0.3000   9.0390  -0.3000   9.0390   0.0000   0.0000   2.0774   0.9539  ?   ?       ?      ? 
1 1 1   18    4   17 o   2.4223   0.5692   7.3913   3.2126   7.7664   4.1337   6.8192   5.1051   2.4992   0.7597   2.3453   0.8478 0.1538882 1.138381 
1 1 1   18    4   18 o   1.4150   0.6229   0.2206   3.4190   0.2206   3.4190   0.0000   0.0000   1.4150   0.6229  ?   ?       ?      ? 
1 1 1   18    5    1 o   2.9653   0.8377   9.9000   5.1873   0.0000   0.0000   9.9000   5.1873  ?   ?    2.9653   0.8377      ?      ? 
1 1 1   18    5    2 o   2.6631   0.6260   7.6921   3.8539   7.2000   6.2123   8.0000   4.9138   2.6358   0.9373   2.6904   0.8302 -0.5459857E-01 1.252079 
1 1 1   18    5    3 o   2.5970   0.6688   7.4000   3.4947   0.0000   0.0000   7.4000   3.4947  ?   ?    2.5970   0.6688      ?      ? 
1 1 1   18    5    4 o   2.6916   0.5963   7.8657   3.7732   4.3000   5.5167   11.000   5.1722   2.2566   0.8679   3.1266   0.8178 -0.8700049 1.192522 
1 1 1   18    5    5 o   3.8121   1.0089   17.000   7.8124   17.000   7.8124   0.0000   0.0000   3.8121   1.0089  ?   ?       ?      ? 
1 1 1   18    5    6 o   2.2588   0.5412   5.2740   2.7263   5.6910   3.1408   4.0000   5.4905   2.2928   0.6533   2.2249   0.8630 0.6791735E-01 1.082417 
1 1 1   18    5    7 o   2.9847   0.5577   9.1252   3.1645   7.7552   3.7688   12.400   5.8268   2.6582   0.6994   3.3112   0.8689 -0.6530275 1.115461 
1 1 1   18    5    8 o   2.9180   0.6084   9.5823   3.8408   11.062   5.1331   7.7000   5.7894   3.1472   0.8106   2.6888   0.9074 0.4583685 1.216752 
1 1 1   18    5    9 o   1.9552   0.7833   2.4000   4.6537   0.0000   0.0000   2.4000   4.6537  ?   ?    1.9552   0.7833      ?      ? 
1 1 1   18    5   10 f   3.1954   1.0675   11.500   8.0110   0.0000   0.0000   11.500   8.0110  ?   ?    3.1954   1.0675      ?      ? 
1 1 1   18    5   11 o   1.9022   0.8564  -2.0000   6.8502  -2.0000   6.8502   0.0000   0.0000   1.9022   0.8564  ?   ?       ?      ? 
1 1 1   18    5   12 o   1.9413   0.6160  -1.3508   3.8945   3.1000   8.9077  -2.4026   4.3303   2.4394   1.0391   1.4433   0.6618 0.9961647 1.231990 
1 1 1   18    5   13 o   2.0009   0.7767   3.5749   4.4492   0.0000   0.0000   3.5749   4.4492  ?   ?    2.0009   0.7767      ?      ? 
1 1 1   18    5   14 o   2.5106   0.5861   5.8197   3.5960   14.203   6.2248   1.6207   4.4055   3.2878   0.9138   1.7334   0.7343 1.554427 1.172236 
1 1 1   18    5   15 o   2.8228   0.6740   8.7520   4.5791   3.9466   5.5765   18.700   8.0234   2.0546   0.8446   3.5910   1.0505 -1.536413 1.347927 
1 1 1   18    5   16 o   2.1060   0.9361   1.9000   7.9073   1.9000   7.9073   0.0000   0.0000   2.1060   0.9361  ?   ?       ?      ? 
1 1 1   18    5   17 o   2.9520   0.9756   12.457   6.6964   12.457   6.6964   0.0000   0.0000   2.9520   0.9756  ?   ?       ?      ? 
1 1 1   18    6    1 o   2.1933   0.8142   4.4000   4.7571   0.0000   0.0000   4.4000   4.7571  ?   ?    2.1933   0.8142      ?      ? 
1 1 1   18    6    2 o   3.4506   1.0910   14.000   8.4304   14.000   8.4304   0.0000   0.0000   3.4506   1.0910  ?   ?       ?      ? 
1 1 1   18    6    3 f   3.4282   0.7150   12.919   4.7440   12.919   4.7440   0.0000   0.0000   3.4282   0.7150  ?   ?       ?      ? 
1 1 1   18    6    4 o   2.5221   0.4883   6.9425   3.0197   11.706   3.9826   0.5000   4.6316   3.2919   0.6278   1.7524   0.7480 1.539508 0.9765264 
1 1 1   18    6    5 o   3.0863   0.5124   10.990   3.1088   12.690   3.8493   7.8000   5.2719   3.4965   0.5504   2.6760   0.8645 0.8205743 1.024870 
1 1 1   18    6    6 o   2.3636   0.5622   5.7191   3.0374   5.5717   3.7506   6.0000   5.1779   2.2913   0.7280   2.4358   0.8568 -0.1444535 1.124327 
1 1 1   18    6    7 o   2.2522   0.5585   5.1503   3.0665   6.1705   3.6088   2.5000   5.8167   2.3884   0.7062   2.1160   0.8654 0.2724166 1.116962 
1 1 1   18    6    8 o   1.7095   0.8012  -5.8000   6.8943  -5.8000   6.8943   0.0000   0.0000   1.7095   0.8012  ?   ?       ?      ? 
1 1 1   18    6    9 o   3.7161   0.8861   15.600   6.4931   0.0000   0.0000   15.600   6.4931  ?   ?    3.7161   0.8861      ?      ? 
1 1 1   18    6   10 o   1.9355   0.5805   1.1066   3.8389  -0.6000   6.4144   2.0589   4.7917   1.9390   0.8533   1.9320   0.7873 0.7025719E-02 1.161018 
1 1 1   18    6   11 f   3.8205   0.5503   15.959   4.1321   20.774   6.1712   12.046   5.5632   4.3995   0.7013   3.2415   0.8483 1.157966 1.100670 
1 1 1   18    6   12 o   2.6049   0.6437   7.4377   4.4858   10.969   5.8043   2.2000   7.0685   3.0377   0.8949   2.1722   0.9255 0.8655932 1.287366 
1 1 1   18    6   13 o   2.5723   0.5327   6.4880   3.9672   15.162   5.3396  -4.2000   5.9272   3.5771   0.7692   1.5675   0.7373 2.009577 1.065494 
1 1 1   18    6   14 o   2.6548   0.7137   8.6128   4.7089   12.800   9.3817   7.2027   5.4444   2.9086   1.1282   2.4009   0.8744 0.5077178 1.427355 
1 1 1   18    6   15 o   1.5733   0.7393  -3.5425   5.9374  -3.5425   5.9374   0.0000   0.0000   1.5733   0.7393  ?   ?       ?      ? 
1 1 1   18    6   16 o   1.8001   0.8563  -5.1000   8.4312  -5.1000   8.4312   0.0000   0.0000   1.8001   0.8563  ?   ?       ?      ? 
1 1 1   18    6   17 o   2.0760   0.6045   4.3374   3.9833   5.9273   6.2696   3.2611   5.1582   2.2307   0.9036   1.9214   0.8031 0.3093196 1.208911 
1 1 1   18    7    2 o   2.7267   0.5192   8.5462   2.8847   9.7160   3.5575   6.3000   4.9296   2.9970   0.6141   2.4563   0.8373 0.5407228 1.038391 
1 1 1   18    7    3 o   2.8167   0.7799   8.8195   4.5440   8.8195   4.5440   0.0000   0.0000   2.8167   0.7799  ?   ?       ?      ? 
1 1 1   18    7    4 o   2.8619   0.5682   9.1407   3.3740   9.4025   4.4869   8.8000   5.1185   2.9099   0.7620   2.8139   0.8431 0.9592319E-01 1.136417 
1 1 1   18    7    5 o   2.2604   0.5636   5.0452   3.1716   4.8000   4.4427   5.3000   4.5291   2.2228   0.7924   2.2981   0.8017 -0.7530236E-01 1.127208 
1 1 1   18    7    6 o   3.0835   1.0759   10.400   8.1575   10.400   8.1575   0.0000   0.0000   3.0835   1.0759  ?   ?       ?      ? 
1 1 1   18    7    7 o   1.4101   0.4662  -3.5295   2.7074  -4.2756   3.1109  -1.2000   5.4970   1.0596   0.5084   1.7606   0.7816 -0.7009189 0.9324155 
1 1 1   18    7    8 o   2.8976   0.7018   9.2050   4.0238   9.2050   4.0238   0.0000   0.0000   2.8976   0.7018  ?   ?       ?      ? 
1 1 1   18    7    9 o   3.4261   0.7567   12.976   5.0467   12.976   5.0467   0.0000   0.0000   3.4261   0.7567  ?   ?       ?      ? 
1 1 1   18    7   10 o   2.5372   0.6823   5.8874   4.5018   6.5000   8.2161   5.6246   5.3815   2.6849   1.0518   2.3895   0.8694 0.2953377 1.364617 
1 1 1   18    7   11 o   2.1421   0.6348   2.3603   3.8050   4.0000   8.4949   1.9488   4.2557   2.4640   1.0303   1.8201   0.7418 0.6439533 1.269551 
1 1 1   18    7   12 o   2.6151   0.9942   7.6000   7.1850   7.6000   7.1850   0.0000   0.0000   2.6151   0.9942  ?   ?       ?      ? 
1 1 1   18    7   13 o   2.3592   0.5736   6.0446   2.9206   5.2832   3.3535   8.4351   5.9424   2.1359   0.6895   2.5826   0.9168 -0.4467187 1.147151 
1 1 1   18    7   14 o   2.3653   0.8749   6.9561   5.4834   0.0000   0.0000   6.9561   5.4834  ?   ?    2.3653   0.8749      ?      ? 
1 1 1   18    7   15 f   2.6414   0.9944   9.1000   7.1447   0.0000   0.0000   9.1000   7.1447  ?   ?    2.6414   0.9944      ?      ? 
1 1 1   18    7   16 o   3.2097   0.5397   14.508   4.7243   23.930   5.9081  -2.2000   7.8674   4.5673   0.6468   1.8522   0.8641 2.715111 1.079344 
1 1 1   18    7   17 o   2.7638   0.6394   10.322   4.3231   5.8338   5.8310   15.800   6.4422   2.1923   0.8773   3.3352   0.9305 -1.142943 1.278857 
1 1 1   18    8    0 o   2.6083   0.4738   24.642   4.1145   22.700   6.2834   26.100   5.4440   5.2166   0.7594   0.0000   0.5669 -0.000000 0.000000 
1 1 1   18    8    1 o   2.7836   0.5832   8.5898   3.4749   8.8000   5.0451   8.4000   4.7930   2.8135   0.8357   2.7537   0.8137 0.5976129E-01 1.166432 
1 1 1   18    8    2 o   2.2998   0.5911   4.9329   3.4560   5.9000   5.4949   4.3000   4.4454   2.4445   0.8802   2.1551   0.7893 0.2894263 1.182237 
1 1 1   18    8    3 o   3.3436   0.4879   13.126   3.0709   15.778   3.8519   8.5000   5.0870   3.9147   0.4920   2.7726   0.8427 1.142090 0.9758347 
1 1 1   18    8    4 o   2.8514   0.8319   9.0391   5.0380   9.0391   5.0380   0.0000   0.0000   2.8514   0.8319  ?   ?       ?      ? 
1 1 1   18    8    5 o   2.7797   0.6713   7.8812   4.2707   9.7000   7.4756   7.0000   5.2035   2.9877   1.0307   2.5716   0.8603 0.4161131 1.342570 
1 1 1   18    8    6 o   3.2520   0.5836   11.288   3.6560   11.288   3.6560   0.0000   0.0000   3.2520   0.5836  ?   ?       ?      ? 
1 1 1   18    8    7 o   2.0579   0.5424   3.7470   2.8866   4.2159   3.4733   2.7000   5.1903   2.0571   0.7028   2.0586   0.8263 -0.1510382E-02 1.084778 
1 1 1   18    8    8 o   3.2949   1.0860   12.400   8.3004   12.400   8.3004   0.0000   0.0000   3.2949   1.0860  ?   ?       ?      ? 
1 1 1   18    8    9 o   1.9707   0.7846   2.6500   4.6411   2.6500   4.6411   0.0000   0.0000   1.9707   0.7846  ?   ?       ?      ? 
1 1 1   18    8   10 o   2.5448   0.7048   5.5690   5.0546   7.8000   8.3943   4.3000   6.3309   2.7804   1.0703   2.3092   0.9174 0.4712667 1.409647 
1 1 1   18    8   11 o   2.4776   0.6405   6.4524   4.0301   5.7149   5.0837   7.7000   6.6116   2.3275   0.8453   2.6277   0.9625 -0.3002224 1.281047 
1 1 1   18    8   12 o   2.0394   0.5946   2.6237   2.9025   2.0324   3.1333   6.2000   7.7058   1.6277   0.6458   2.4511   0.9985 -0.8234024 1.189130 
1 1 1   18    8   13 o   2.7822   0.6470   10.864   4.4134   6.4000   7.8087   12.959   5.3499   2.3835   0.9914   3.1809   0.8316 -0.7974041 1.294017 
1 1 1   18    8   14 o   1.6190   0.7428  -1.6000   5.4655   0.0000   0.0000  -1.6000   5.4655  ?   ?    1.6190   0.7428      ?      ? 
1 1 1   18    8   15 o   3.9052   1.1369   22.700   9.4181   0.0000   0.0000   22.700   9.4181  ?   ?    3.9052   1.1369      ?      ? 
1 1 1   18    8   16 o   2.3526   0.6965   5.4518   4.5535   11.500   10.237   3.9602   5.0841   2.7134   1.1325   1.9917   0.8112 0.7217473 1.393023 
1 1 1   18    9    0 o   2.3546   0.6538   2.8138   3.4846   6.3000   5.3233   0.2000   4.6094   2.9352   1.0349   1.7741   0.7992 -0.000000 0.000000 
1 1 1   18    9    1 o   2.5400   0.5859   6.8788   3.4174   6.5000   4.7098   7.3000   4.9661   2.4784   0.8181   2.6017   0.8389 -0.1232753 1.171782 
1 1 1   18    9    4 o   2.2159   0.4707   4.9336   2.3457   2.8465   3.1517   7.5254   3.5122   1.8053   0.6641   2.6264   0.6673 -0.8211535 0.9414209 
1 1 1   18    9    5 o   2.6110   0.5032   8.4696   2.8157   10.316   3.1446   1.0000   6.3246   3.1670   0.4965   2.0551   0.8755 1.111867 1.006483 
1 1 1   18    9    6 o   2.5990   0.8091   7.3282   4.6551   7.3282   4.6551   0.0000   0.0000   2.5990   0.8091  ?   ?       ?      ? 
1 1 1   18    9    7 o   2.5878   0.6093   7.2602   3.1012   7.2602   3.1012   0.0000   0.0000   2.5878   0.6093  ?   ?       ?      ? 
1 1 1   18    9    8 o   1.7949   0.5611  -0.8926   3.9304  -1.5000   5.2237  -0.1000   5.9670   1.6840   0.7538   1.9057   0.8312 -0.2216766 1.122128 
1 1 1   18    9    9 o   2.8509   1.0713   8.6000   8.2859   8.6000   8.2859   0.0000   0.0000   2.8509   1.0713  ?   ?       ?      ? 
1 1 1   18    9   10 f   2.6155   0.5794   7.0463   2.6863   6.7617   2.9083   8.7000   7.0097   2.4712   0.5955   2.7599   0.9941 -0.2887259 1.158784 
1 1 1   18    9   11 o   2.5732   0.5649   7.9276   2.8828   8.3033   3.1809   6.2000   6.8207   2.7160   0.6015   2.4304   0.9564 0.2855721 1.129791 
1 1 1   18    9   12 o   3.3068   0.5741   11.671   3.0596   10.413   3.3636   17.700   7.3649   3.0288   0.5763   3.5848   0.9931 -0.5559945 1.148193 
1 1 1   18    9   13 o   1.8244   0.8622  -3.8000   8.2844   0.0000   0.0000  -3.8000   8.2844  ?   ?    1.8244   0.8622      ?      ? 
1 1 1   18    9   14 o   2.2375   0.6371   5.2100   4.3886   4.5000   6.3720   5.8507   6.0531   2.1827   0.9007   2.2923   0.9013 -0.1095331 1.274227 
1 1 1   18    9   15 o   1.9852   0.5410   4.3393   2.5859   5.1000   2.6913  -4.8000   9.3284   2.0923   0.6074   1.8781   0.8954 0.2141382 1.081991 
1 1 1   18    9   16 o   3.4738   0.8503   16.145   5.8596   0.0000   0.0000   16.145   5.8596  ?   ?    3.4738   0.8503      ?      ? 
1 1 1   18   10    0 f   3.8093   1.0796   11.300   5.7500   11.300   5.7500   0.0000   0.0000   3.8093   1.0796   3.8093   1.0796 -0.000000 0.000000 
1 1 1   18   10    2 o   2.4771   0.6547   6.6696   3.2923   6.6696   3.2923   0.0000   0.0000   2.4771   0.6547  ?   ?       ?      ? 
1 1 1   18   10    3 o   2.2345   0.5140   4.9305   2.6626   7.0000   4.0672   3.3782   3.5224   2.5364   0.7496   1.9325   0.7034 0.6038593 1.027940 
1 1 1   18   10    4 o   3.7253   0.3459   14.270   2.5723   14.344   3.5394   14.186   3.7449   3.7389   0.4733   3.7118   0.5045 0.2702951E-01 0.6917454 
1 1 1   18   10    5 o   4.7666   0.4170   23.307   3.9085   21.814   5.0221   25.600   6.2244   4.5892   0.5472   4.9440   0.6295 -0.3547473 0.8340515 
1 1 1   18   10    6 o   2.2886   0.5083   5.6329   2.8552   1.4175   4.6629   8.1616   3.6114   1.8473   0.7671   2.7300   0.6671 -0.8826479 1.016584 
1 1 1   18   10    7 o   3.7581   0.5298   15.670   3.8412   14.532   5.4421   16.800   5.4226   3.6056   0.7775   3.9106   0.7198 -0.3050249 1.059594 
1 1 1   18   10    8 o   2.0070   0.6046   1.0143   4.3046   3.0000   6.2298  -0.8000   5.9549   2.1780   0.8937   1.8360   0.8144 0.3419316 1.209131 
1 1 1   18   10    9 o   1.5806   0.6938  -0.2889   4.2154  -0.2889   4.2154   0.0000   0.0000   1.5806   0.6938  ?   ?       ?      ? 
1 1 1   18   10   10 o   2.6860   0.7239   8.5065   5.6399   3.1000   9.7804   11.200   6.9033   2.4024   1.0556   2.9696   0.9909 -0.5671806 1.447832 
1 1 1   18   10   11 o   3.0309   0.6273   12.789   4.4050   16.039   5.4715   6.8000   7.4262   3.6270   0.7776   2.4348   0.9845 1.192234 1.254542 
1 1 1   18   10   12 o   2.5001   0.8974   8.1000   5.7084   0.0000   0.0000   8.1000   5.7084  ?   ?    2.5001   0.8974      ?      ? 
1 1 1   18   10   13 o   2.9983   0.6913   12.266   4.7051   12.471   5.8778   11.900   7.8502   3.0874   0.8980   2.9093   1.0514 0.1781354 1.382667 
1 1 1   18   10   14 o   2.4571   0.6178   7.5749   3.8063   7.6577   5.0889   7.4698   5.7348   2.4692   0.8505   2.4451   0.8963 0.2408457E-01 1.235598 
1 1 1   18   10   15 o   2.9203   0.7035   12.589   4.8035   12.492   5.8009   12.800   8.5679   3.0037   0.8970   2.8370   1.0839 0.1667473 1.406940 
1 1 1   18   11    0 o   3.0546   0.9296   7.1000   4.1335   0.0000   0.0000   7.1000   4.1335   3.0546   0.9296   3.0546   0.9296 -0.000000 0.000000 
1 1 1   18   11    1 o   2.0840   0.5330   4.1409   2.7349   4.8281   3.1824   2.2000   5.3483   2.1403   0.6694   2.0276   0.8296 0.1126440 1.065989 
1 1 1   18   11    2 f   2.6389   0.7071   7.6352   3.8074   0.0000   0.0000   7.6352   3.8074  ?   ?    2.6389   0.7071      ?      ? 
1 1 1   18   11    3 o   2.8652   0.5945   9.0618   3.6392   10.500   5.3235   7.8000   4.9862   3.0587   0.8431   2.6717   0.8383 0.3869448 1.188904 
1 1 1   18   11    4 o   4.8164   0.3698   23.583   3.4767   22.179   4.4052   25.900   5.6616   4.6440   0.4743   4.9888   0.5674 -0.3447876 0.7395455 
1 1 1   18   11    5 o   2.8453   0.6790   8.9100   3.8099   0.0000   0.0000   8.9100   3.8099  ?   ?    2.8453   0.6790      ?      ? 
1 1 1   18   11    6 o   1.9384   0.5657   1.8955   3.5836  -0.1000   5.6998   3.2000   4.6084   1.8566   0.8110   2.0202   0.7887 -0.1635966 1.131311 
1 1 1   18   11    7 o   3.0171   0.6564   10.703   4.4909   13.500   6.1461   7.5000   6.5781   3.3897   0.8938   2.6446   0.9614 0.7451031 1.312717 
1 1 1   18   11    8 o   3.8249   0.5743   16.215   4.3434   11.426   5.6557   23.100   6.7816   3.0924   0.8751   4.5573   0.7440 -1.464906 1.148632 
1 1 1   18   11    9 o   2.1685   0.9923  -1.0000   9.6675  -1.0000   9.6675   0.0000   0.0000   2.1685   0.9923  ?   ?       ?      ? 
1 1 1   18   11   10 o   1.7873   0.8280  -2.2000   7.0295   0.0000   0.0000  -2.2000   7.0295  ?   ?    1.7873   0.8280      ?      ? 
1 1 1   18   11   11 o   3.7135   0.6624   18.429   4.9053   16.600   6.5907   20.700   7.3448   3.5115   0.9254   3.9155   0.9480 -0.4040246 1.324825 
1 1 1   18   11   12 o   2.6008   0.8722   8.6268   5.3479   8.6268   5.3479   0.0000   0.0000   2.6008   0.8722  ?   ?       ?      ? 
1 1 1   18   11   13 o   3.0033   0.6839   11.633   4.4769   9.9229   5.4974   15.000   7.7141   2.7656   0.8817   3.2410   1.0456 -0.4753125 1.367734 
1 1 1   18   11   14 o   2.0839   0.9265   2.7000   7.7496   0.0000   0.0000   2.7000   7.7496  ?   ?    2.0839   0.9265      ?      ? 
1 1 1   18   11   15 o   2.2074   0.6974   4.5214   6.2756   4.9000   9.2613   4.2000   8.5333   2.2423   1.0037   2.1725   0.9686 0.6980872E-01 1.394874 
1 1 1   18   12    0 o   1.7422   0.7731   0.5000   4.1845   0.0000   0.0000   0.5000   4.1845   1.7422   0.7731   1.7422   0.7731 -0.000000 0.000000 
1 1 1   18   12    1 o   2.0276   0.5361   3.6494   2.8529   4.0321   3.5065   2.9000   4.9069   2.0227   0.7054   2.0325   0.8076 -0.9768248E-02 1.072277 
1 1 1   18   12    2 o   4.7598   0.3796   24.880   3.3736   18.700   5.3932   28.853   4.3240   4.2079   0.6408   5.3117   0.4070 -1.103863 0.7591771 
1 1 1   18   12    3 o   2.9138   0.5669   8.9537   3.2818   12.100   5.6560   7.3568   4.0294   3.2518   0.8574   2.5759   0.7418 0.6759193 1.133807 
1 1 1   18   12    4 f   4.1499   0.3923   18.292   3.1737   16.700   4.9371   19.414   4.1431   3.9697   0.6219   4.3302   0.4784 -0.3605068 0.7845815 
1 1 1   18   12    5 o   1.6230   0.7383  -2.2000   5.2490  -2.2000   5.2490   0.0000   0.0000   1.6230   0.7383  ?   ?       ?      ? 
1 1 1   18   12    6 o   2.9360   0.4812   9.6515   2.7932   12.000   4.0619   7.5449   3.8471   3.2927   0.6399   2.5793   0.7189 0.7133615 0.9624012 
1 1 1   18   12    7 o   2.4650   0.5756   6.9629   3.2958   7.3560   4.7569   6.6000   4.5707   2.5201   0.8217   2.4098   0.8063 0.1103811 1.151254 
1 1 1   18   12    8 o   1.8864   0.5132   3.3635   2.7390   0.5697   5.1586   4.4604   3.2323   1.7622   0.7706   2.0106   0.6780 -0.2483799 1.026463 
1 1 1   18   12    9 o   2.1209   0.6291   3.8109   4.5553   5.3000   6.1493   2.0000   6.7814   2.2328   0.8983   2.0089   0.8809 0.2238955 1.258146 
1 1 1   18   12   10 o   1.5341   0.7193  -3.0996   5.5638  -3.0996   5.5638   0.0000   0.0000   1.5341   0.7193  ?   ?       ?      ? 
1 1 1   18   12   11 o   3.0606   0.7716   13.908   6.1105   10.900   9.8336   15.800   7.7991   2.7939   1.1317   3.3273   1.0491 -0.5333996 1.543161 
1 1 1   18   12   12 o   1.8282   0.8369  -1.1000   6.8837  -1.1000   6.8837   0.0000   0.0000   1.8282   0.8369  ?   ?       ?      ? 
1 1 1   18   12   13 o   3.1026   0.7073   12.767   5.4813   5.5000   7.2128   22.700   8.4330   2.2605   0.9476   3.9447   1.0503 -1.684198 1.414533 
1 1 1   18   12   14 o   1.8217   0.5727   0.6487   4.2133  -2.2000   5.5887   4.4000   6.4132   1.5570   0.7270   2.0865   0.8850 -0.5295321 1.145340 
1 1 1   18   13    0 o   3.0044   0.9915   6.9000   4.7098   0.0000   0.0000   6.9000   4.7098   3.0044   0.9915   3.0044   0.9915 -0.000000 0.000000 
1 1 1   18   13    1 o   4.4781   0.4768   24.621   3.6029   30.414   4.5099   14.400   5.9899   5.4365   0.4148   3.5196   0.8586 1.916901 0.9535237 
1 1 1   18   13    2 o   3.4835   0.8681   14.200   6.0264   0.0000   0.0000   14.200   6.0264  ?   ?    3.4835   0.8681      ?      ? 
1 1 1   18   13    3 o   2.1676   0.5872   4.0720   3.6608   6.1000   5.0906   1.9000   5.2684   2.3915   0.8486   1.9438   0.8119 0.4477431 1.174487 
1 1 1   18   13    4 o   2.7267   0.5066   9.3996   3.1298   12.274   3.7330   2.6000   5.7420   3.4012   0.5488   2.0523   0.8516 1.348835 1.013135 
1 1 1   18   13    5 f   3.0391   0.7336   10.700   4.4079   10.700   4.4079   0.0000   0.0000   3.0391   0.7336  ?   ?       ?      ? 
1 1 1   18   13    6 o   2.4279   0.5903   6.2007   3.2116   9.3000   6.0046   4.9588   3.8010   2.7367   0.9241   2.1191   0.7347 0.6176355 1.180617 
1 1 1   18   13    7 o   2.2317   0.6247   5.2333   4.1391   4.7000   5.7669   5.8000   5.9444   2.1715   0.8712   2.2920   0.8955 -0.1204710 1.249390 
1 1 1   18   13    8 o   2.0835   0.9689  -0.8000   9.7653  -0.8000   9.7653   0.0000   0.0000   2.0835   0.9689  ?   ?       ?      ? 
1 1 1   18   13    9 o   1.8412   0.8207   0.7000   6.1219   0.7000   6.1219   0.0000   0.0000   1.8412   0.8207  ?   ?       ?      ? 
1 1 1   18   13   10 o   3.1109   1.1970   15.100   10.496   15.100   10.496   0.0000   0.0000   3.1109   1.1970  ?   ?       ?      ? 
1 1 1   18   13   11 o   2.0974   0.5623   4.6181   2.6385   4.8232   2.8229   3.2000   7.4228   2.0461   0.6289   2.1487   0.9322 -0.1025321 1.124521 
1 1 1   18   13   12 o   2.5090   0.6823   5.2830   5.5985   16.800   8.4056  -3.9000   7.5057   3.2939   1.0932   1.7241   0.8166 1.569783 1.364517 
1 1 1   18   13   13 f   3.7207   0.9529   19.700   7.1217   0.0000   0.0000   19.700   7.1217  ?   ?    3.7207   0.9529      ?      ? 
1 1 1   18   14    0 o   3.0673   1.0338   7.4000   5.1609   0.0000   0.0000   7.4000   5.1609   3.0673   1.0338   3.0673   1.0338 -0.000000 0.000000 
1 1 1   18   14    1 o   3.8149   0.6894   16.500   5.0662   0.0000   0.0000   16.500   5.0662  ?   ?    3.8149   0.6894      ?      ? 
1 1 1   18   14    2 o   3.4148   0.4022   12.810   2.6504   10.642   3.7483   14.978   3.7483   3.0718   0.6312   3.7578   0.4987 -0.6859627 0.8044735 
1 1 1   18   14    4 o   1.9840   0.8427   2.4000   5.8272   0.0000   0.0000   2.4000   5.8272  ?   ?    1.9840   0.8427      ?      ? 
1 1 1   18   14    5 o   2.3979   0.6347   5.4491   4.5909  -0.6000   6.3215   12.200   6.6782   1.7975   0.8147   2.9984   0.9734 -1.200868 1.269385 
1 1 1   18   14    6 o   1.8414   0.8072   1.3000   5.6889   0.0000   0.0000   1.3000   5.6889  ?   ?    1.8414   0.8072      ?      ? 
1 1 1   18   14    7 o   2.2286   0.9202   5.2000   6.6568   0.0000   0.0000   5.2000   6.6568  ?   ?    2.2286   0.9202      ?      ? 
1 1 1   18   14    8 o   1.9648   0.5094   2.8303   3.2426  -4.1000   4.9888   7.9000   4.2669   1.4009   0.6641   2.5287   0.7725 -1.127799 1.018765 
1 1 1   18   14    9 o   2.9811   0.7709   10.104   5.0657   20.200   11.188   7.5000   5.6814   3.5002   1.2564   2.4621   0.8937 1.038057 1.541838 
1 1 1   18   14   10 f   2.8949   0.6582   9.8689   3.7248   9.8689   3.7248   0.0000   0.0000   2.8949   0.6582  ?   ?       ?      ? 
1 1 1   18   14   11 o   2.2904   0.9753   5.7000   7.8424   0.0000   0.0000   5.7000   7.8424  ?   ?    2.2904   0.9753      ?      ? 
1 1 1   18   14   12 o   2.2087   0.6966   3.1459   5.0939   11.400   11.214   1.0000   5.7179   2.6426   1.1462   1.7748   0.7920 0.8677655 1.393170 
1 1 1   18   15    0 o   2.5445   0.9913   4.9000   5.4862   0.0000   0.0000   4.9000   5.4862   2.5445   0.9913   2.5445   0.9913 -0.000000 0.000000 
1 1 1   18   15    1 o   2.8558   0.5342   8.8141   3.0939   5.4757   3.7883   15.500   5.3611   2.1592   0.7340   3.5525   0.7762 -1.393378 1.068341 
1 1 1   18   15    2 o   1.9876   0.5808   3.0328   3.9357   5.6000   5.2032  -0.4000   6.0168   2.2131   0.8449   1.7621   0.7971 0.4510496 1.161558 
1 1 1   18   15    3 o   1.7128   0.6863   2.4612   3.5734   2.4612   3.5734   0.0000   0.0000   1.7128   0.6863  ?   ?       ?      ? 
1 1 1   18   15    4 o   2.6924   0.5266   9.2659   2.9986   10.769   3.8673   7.0000   4.7484   3.0159   0.6595   2.3688   0.8212 0.6471460 1.053253 
1 1 1   18   15    5 o   2.9045   0.5363   11.030   3.1189   8.1000   6.0614   12.085   3.6374   2.5023   0.9209   3.3067   0.5500 -0.8044136 1.072612 
1 1 1   18   15    6 o   2.0876   0.8977   3.1000   6.7616   0.0000   0.0000   3.1000   6.7616  ?   ?    2.0876   0.8977      ?      ? 
1 1 1   18   15    7 o   2.7657   0.4951   9.1908   2.7366   8.6262   4.1190   9.6369   3.6615   2.6610   0.7446   2.8704   0.6526 -0.2094004 0.9901097 
1 1 1   18   15    8 o   2.8897   0.6592   9.8068   3.7253   9.8068   3.7253   0.0000   0.0000   2.8897   0.6592  ?   ?       ?      ? 
1 1 1   18   15    9 o   2.5909   0.6528   7.1217   5.0119  -1.0000   6.9168   16.100   7.2724   1.8168   0.8343   3.3650   1.0042 -1.548122 1.305597 
1 1 1   18   15   10 o   2.7190   0.5789   9.2149   4.6586   18.332   6.1044  -3.5000   7.2090   3.7463   0.8359   1.6918   0.8010 2.054522 1.157749 
1 1 1   18   15   11 o   2.4529   0.6743   6.7567   4.6822   2.7636   5.7519   14.600   8.0613   1.9081   0.8242   2.9978   1.0675 -1.089708 1.348653 
1 1 1   18   16    0 o   4.1882   0.9624   14.800   5.5542   14.800   5.5542   0.0000   0.0000   4.1882   0.9624   4.1882   0.9624 -0.000000 0.000000 
1 1 1   18   16    1 o   2.0273   0.8121   4.0000   5.0020   4.0000   5.0020   0.0000   0.0000   2.0273   0.8121  ?   ?       ?      ? 
1 1 1   18   16    2 o   2.0746   0.5610   2.7958   3.7842   9.1000   5.3972  -3.3000   5.3072   2.6546   0.8758   1.4945   0.7013 1.160066 1.121920 
1 1 1   18   16    3 o   2.0902   0.8823   3.5000   6.3238   0.0000   0.0000   3.5000   6.3238  ?   ?    2.0902   0.8823      ?      ? 
1 1 1   18   16    4 o   2.4428   0.9144   7.3000   6.0253   7.3000   6.0253   0.0000   0.0000   2.4428   0.9144  ?   ?       ?      ? 
1 1 1   18   16    5 o   3.6541   0.5962   15.184   3.8225   13.350   4.4023   20.800   7.7054   3.3761   0.6756   3.9321   0.9826 -0.5559485 1.192413 
1 1 1   18   16    6 o   1.3693   0.6554  -5.1000   5.1030  -5.1000   5.1030   0.0000   0.0000   1.3693   0.6554  ?   ?       ?      ? 
1 1 1   18   16    7 o   1.9271   0.6838   4.1441   3.3047   0.0000   0.0000   4.1441   3.3047  ?   ?    1.9271   0.6838      ?      ? 
1 1 1   18   16    8 o   2.2401   0.9827   4.7000   8.4467   0.0000   0.0000   4.7000   8.4467  ?   ?    2.2401   0.9827      ?      ? 
1 1 1   18   16    9 o   2.0527   0.5475   5.1102   3.2916   6.9000   3.6676  -2.3000   7.4627   2.3434   0.7163   1.7621   0.8283 0.5812782 1.095066 
1 1 1   18   17    0 o   3.6199   1.1127   11.000   5.9081   11.000   5.9081   0.0000   0.0000   3.6199   1.1127   3.6199   1.1127 -0.000000 0.000000 
1 1 1   18   17    2 o   2.9144   0.8110   10.704   4.9001   10.704   4.9001   0.0000   0.0000   2.9144   0.8110  ?   ?       ?      ? 
1 1 1   18   17    3 o   3.0052   0.4804   10.799   3.0575   16.516   4.3762   5.3474   4.2736   3.8611   0.5667   2.1492   0.7759 1.711942 0.9608161 
1 1 1   18   17    4 o   2.4462   0.6617   6.3135   4.7009   12.700   7.3536   1.9000   6.1131   2.9680   1.0223   1.9244   0.8403 1.043635 1.323363 
1 1 1   18   17    5 o   1.8802   0.8139   2.1000   5.6328   2.1000   5.6328   0.0000   0.0000   1.8802   0.8139  ?   ?       ?      ? 
1 1 1   18   17    6 o   2.0192   0.5506   4.6502   3.2575   0.3000   6.4485   6.1406   3.7746   1.8137   0.8224   2.2246   0.7323 -0.4109173 1.101181 
1 1 1   18   17    7 o   1.6405   0.5379  -2.0803   4.2459  -4.8000   5.8262   1.0000   6.2004   1.4580   0.6985   1.8230   0.8183 -0.3650444 1.075889 
1 1 1   18   18    0 o   3.8330   1.2925   13.600   8.0686   0.0000   0.0000   13.600   8.0686   3.8330   1.2925   3.8330   1.2925 -0.000000 0.000000 
1 1 1   18   18    1 f   2.0569   0.6195   3.8126   4.5183   2.2000   6.7814   5.1000   6.0592   1.9661   0.8707   2.1477   0.8814 -0.1815653 1.238947 
1 1 1   18   18    2 o   1.8809   0.5971   0.6444   4.8421  -3.5000   7.3002   3.9000   6.4702   1.6984   0.8047   2.0634   0.8825 -0.3650337 1.194250 
1 1 1   18   18    3 o   2.5111   0.9282   8.8000   6.1697   8.8000   6.1697   0.0000   0.0000   2.5111   0.9282  ?   ?       ?      ? 
1 1 1   18   18    4 f   1.9654   0.5582   4.0643   3.0891   3.5000   6.3251   4.2410   3.5400   2.0105   0.8664   1.9202   0.7042 0.9035766E-01 1.116480 
1 1 1   18   18    5 o   2.7761   0.5795   9.8916   3.2922   12.100   5.7213   8.7983   4.0255   2.9297   0.8945   2.6224   0.7369 0.3072171 1.158929 
1 1 1   19    0    1 o   4.1114   1.2120   13.300   7.1021   0.0000   0.0000   13.300   7.1021   4.1114   1.2120   4.1114   1.2120 -0.000000 0.000000 
1 1 1   19    0    2 o   3.5062   0.6985   9.8220   3.3923   8.9000   6.1227   10.230   4.0749   3.4155   1.1300   3.5970   0.8212 -0.000000 0.000000 
1 1 1   19    0    3 o   2.5647   0.7297   1.6678   4.8085  -4.9000   6.4650   9.8000   7.1938   1.5484   0.8046   3.5809   1.2176 -0.000000 0.000000 
1 1 1   19    0    4 o   4.4889   0.7036   16.585   4.8816   0.0000   0.0000   16.585   4.8816   4.4889   0.7036   4.4889   0.7036 -0.000000 0.000000 
1 1 1   19    0    5 o   2.9043   0.7276   5.2988   4.3978   11.800   6.4050  -0.5000   6.0492   3.8902   1.1521   1.9185   0.8891 -0.000000 0.000000 
1 1 1   19    0    6 o   4.4784   1.2282   15.900   7.6099   0.0000   0.0000   15.900   7.6099   4.4784   1.2282   4.4784   1.2282 -0.000000 0.000000 
1 1 1   19    0    7 o   2.4903   1.0609   2.6000   7.2901   0.0000   0.0000   2.6000   7.2901   2.4903   1.0609   2.4903   1.0609 -0.000000 0.000000 
1 1 1   19    0    8 o   4.0781   1.2480   13.000   7.4400   13.000   7.4400   0.0000   0.0000   4.0781   1.2480   4.0781   1.2480 -0.000000 0.000000 
1 1 1   19    0    9 o   3.6506   0.8716   10.456   5.4342   13.000   7.3556   7.4000   8.0632   4.0694   1.2403   3.2318   1.2250 -0.000000 0.000000 
1 1 1   19    0   10 o   3.0118   1.0817   6.7000   5.9140   0.0000   0.0000   6.7000   5.9140   3.0118   1.0817   3.0118   1.0817 -0.000000 0.000000 
1 1 1   19    0   11 o   4.8425   1.2142   19.300   8.0444   19.300   8.0444   0.0000   0.0000   4.8425   1.2142   4.8425   1.2142 -0.000000 0.000000 
1 1 1   19    0   13 o   2.4151   1.0623   3.2000   7.7653   0.0000   0.0000   3.2000   7.7653   2.4151   1.0623   2.4151   1.0623 -0.000000 0.000000 
1 1 1   19    0   14 o   3.5996   0.8737   11.516   5.4473   14.500   7.7479   8.6000   7.6600   4.0484   1.2758   3.1508   1.1941 -0.000000 0.000000 
1 1 1   19    1    1 o   3.1987   0.5646   11.167   3.4926   10.369   4.3585   12.600   5.8385   3.0641   0.7229   3.3333   0.8674 -0.2692006 1.129164 
1 1 1   19    1    2 o   3.3101   0.4880   12.076   3.3413   4.7075   4.6346   20.050   4.8215   2.2247   0.8073   4.3955   0.5485 -2.170764 0.9759493 
1 1 1   19    1    3 o   2.1804   0.7607   4.7232   4.0773   0.0000   0.0000   4.7232   4.0773  ?   ?    2.1804   0.7607      ?      ? 
1 1 1   19    1    4 f   2.1717   0.4778   4.8218   2.7482   8.1955   3.4329  -1.1985   4.5858   2.7441   0.6377   1.5993   0.7118 1.144803 0.9556214 
1 1 1   19    1    5 o   2.6787   0.5454   7.1514   3.0342   5.0160   3.7640   11.114   5.1274   2.2041   0.7315   3.1533   0.8090 -0.9491906 1.090732 
1 1 1   19    1    6 o   2.6132   0.6113   6.6654   3.3670   5.8528   3.9093   9.0000   6.6264   2.3462   0.7430   2.8801   0.9708 -0.5338175 1.222543 
1 1 1   19    1    7 f   2.3318   0.6765   3.1392   4.9969   3.6000   7.6742   2.8000   6.5839   2.4248   0.9931   2.2388   0.9188 0.1859469 1.352922 
1 1 1   19    1    8 o   1.7059   0.7488  -0.6293   4.9117   0.0000   0.0000  -0.6293   4.9117  ?   ?    1.7059   0.7488      ?      ? 
1 1 1   19    1    9 f   2.0380   0.6085   1.4830   4.1938   2.3548   5.2847   0.0000   6.8923   2.0287   0.8267   2.0472   0.8931 -0.1850367E-01 1.217033 
1 1 1   19    1   10 o   1.9771   0.6296  -1.7849   5.1240  -1.3000   8.1638  -2.1000   6.5818   2.1060   0.9425   1.8483   0.8351 0.2576873 1.259286 
1 1 1   19    1   11 f   3.4917   0.9044   14.501   6.3663   14.501   6.3663   0.0000   0.0000   3.4917   0.9044  ?   ?       ?      ? 
1 1 1   19    1   12 f   2.0847   0.6309   2.3811   4.5644   2.8128   5.6874   1.6000   7.6508   2.0341   0.8461   2.1353   0.9360 -0.1012914 1.261763 
1 1 1   19    1   13 o   1.9549   0.6108   1.5784   4.5909  -3.7000   8.9894   3.4408   5.3397   1.9096   0.9012   2.0001   0.8249 -0.9048700E-01 1.221684 
1 1 1   19    1   14 o   2.4563   0.6901   7.1496   4.8748   6.0000   6.0389   9.3000   8.2593   2.2832   0.8994   2.6294   1.0468 -0.3461325 1.380120 
1 1 1   19    1   15 o   1.6384   0.7220   0.2739   4.6064   0.2739   4.6064   0.0000   0.0000   1.6384   0.7220  ?   ?       ?      ? 
1 1 1   19    1   16 o   2.3440   0.8607   6.9141   5.2917   6.9141   5.2917   0.0000   0.0000   2.3440   0.8607  ?   ?       ?      ? 
1 1 1   19    1   17 o   2.8235   0.9232   11.487   6.0025   0.0000   0.0000   11.487   6.0025  ?   ?    2.8235   0.9232      ?      ? 
1 1 1   19    2    0 o   2.5281   0.9245   4.4749   4.4004   0.0000   0.0000   4.4749   4.4004   2.5281   0.9245   2.5281   0.9245 -0.000000 0.000000 
1 1 1   19    2    1 f   2.0769   0.7929   3.5781   4.5825   3.5781   4.5825   0.0000   0.0000   2.0769   0.7929  ?   ?       ?      ? 
1 1 1   19    2    2 o   3.7729   0.9794   16.500   7.4548   0.0000   0.0000   16.500   7.4548  ?   ?    3.7729   0.9794      ?      ? 
1 1 1   19    2    3 o   2.8404   0.5392   9.3574   3.8053   15.154   4.8231  -0.2000   6.1932   3.7429   0.6688   1.9379   0.8460 1.805004 1.078459 
1 1 1   19    2    4 o   2.9945   0.6590   9.7697   3.8398   9.7697   3.8398   0.0000   0.0000   2.9945   0.6590  ?   ?       ?      ? 
1 1 1   19    2    5 o   3.5174   0.5510   14.340   3.8601   9.1000   5.9732   18.098   5.0582   2.8717   0.9194   4.1632   0.6075 -1.291504 1.101994 
1 1 1   19    2    6 f   2.2520   0.5669   4.8480   3.3041   6.4867   4.4260   2.7851   4.9659   2.4661   0.7916   2.0380   0.8116 0.4281380 1.133724 
1 1 1   19    2    7 f   2.5665   0.5727   6.8510   3.5220   10.272   4.8856   3.1490   5.0820   3.0400   0.7947   2.0931   0.8249 0.9468546 1.145423 
1 1 1   19    2    8 f   3.0954   0.6733   10.211   4.8282   15.700   7.1047   5.5000   6.5816   3.6994   0.9540   2.4914   0.9504 1.208074 1.346676 
1 1 1   19    2    9 o   1.9665   0.7486   3.1876   4.0778   0.0000   0.0000   3.1876   4.0778  ?   ?    1.9665   0.7486      ?      ? 
1 1 1   19    2   10 o   3.1360   0.6186   11.355   4.0289   10.902   5.7248   11.800   5.6709   3.0733   0.8840   3.1987   0.8654 -0.1254013 1.237106 
1 1 1   19    2   11 o   3.0785   0.8675   11.207   5.5706   11.207   5.5706   0.0000   0.0000   3.0785   0.8675  ?   ?       ?      ? 
1 1 1   19    2   12 o   2.4138   0.6951   4.1772   4.6803   10.800   9.3666   1.9733   5.4032   2.9062   1.1273   1.9214   0.8135 0.9847717 1.390167 
1 1 1   19    2   13 o   1.9145   0.7925   2.9497   4.9553   2.9497   4.9553   0.0000   0.0000   1.9145   0.7925  ?   ?       ?      ? 
1 1 1   19    2   14 o   1.9220   0.6196  -1.2981   4.8418   4.7000   8.6882  -4.0000   5.8313   2.3131   1.0061   1.5309   0.7235 0.7822076 1.239180 
1 1 1   19    2   15 o   2.9057   0.9278   11.200   6.0861   0.0000   0.0000   11.200   6.0861  ?   ?    2.9057   0.9278      ?      ? 
1 1 1   19    2   16 o   2.2812   0.9790   5.4000   8.0140   0.0000   0.0000   5.4000   8.0140  ?   ?    2.2812   0.9790      ?      ? 
1 1 1   19    2   17 o   2.4847   0.6594   7.4528   4.5983   14.300   7.3121   2.9735   5.9140   3.0331   1.0198   1.9364   0.8361 1.096681 1.318762 
1 1 1   19    3    0 o   0.0000   0.4324   24.398   3.9200   32.300   6.9438   20.701   4.7492   0.0000   0.6555   0.0000   0.5642 -0.000000 0.000000 
1 1 1   19    3    1 o   2.3263   0.5661   5.2890   3.5406   8.4137   4.4657   0.0000   5.8099   2.7560   0.7768   1.8965   0.8238 0.8595717 1.132254 
1 1 1   19    3    2 o   3.8194   0.5750   19.161   3.4105   20.985   3.7602   10.700   8.0987   4.5330   0.4148   3.1058   1.0727 1.427236 1.150095 
1 1 1   19    3    3 o   1.8675   0.5621   0.3543   3.2170  -0.5394   3.7037   3.1000   6.4921   1.4862   0.6514   2.2488   0.9164 -0.7625608 1.124281 
1 1 1   19    3    4 o   2.9561   0.6083   9.4211   4.2507   15.200   5.9268   3.3000   6.0997   3.6876   0.8243   2.2245   0.8948 1.463123 1.216589 
1 1 1   19    3    6 f   2.3558   0.5493   5.4306   3.2469   1.8859   4.6849   8.7071   4.5042   1.9041   0.7775   2.8075   0.7762 -0.9034090 1.098595 
1 1 1   19    3    7 o   2.1578   0.7498   4.6033   3.9592   4.6033   3.9592   0.0000   0.0000   2.1578   0.7498  ?   ?       ?      ? 
1 1 1   19    3    8 o   1.9764   0.7669   2.9732   4.3361   2.9732   4.3361   0.0000   0.0000   1.9764   0.7669  ?   ?       ?      ? 
1 1 1   19    3    9 o   1.6671   0.7360  -0.7888   4.8069   0.0000   0.0000  -0.7888   4.8069  ?   ?    1.6671   0.7360      ?      ? 
1 1 1   19    3   11 f   2.5079   0.6538   6.7612   4.2148   6.5000   7.1556   6.9000   5.2156   2.5322   0.9844   2.4837   0.8607 0.4842472E-01 1.307610 
1 1 1   19    3   12 o   1.9349   0.8893  -1.8000   7.8818  -1.8000   7.8818   0.0000   0.0000   1.9349   0.8893  ?   ?       ?      ? 
1 1 1   19    3   13 o   2.3969   0.6834   6.8000   5.0621   5.7000   7.1589   7.9000   7.1589   2.3010   0.9525   2.4928   0.9802 -0.1918354 1.366782 
1 1 1   19    3   14 f   3.2886   0.8045   15.995   6.3965   20.600   9.9950   12.800   8.3243   3.6100   1.1918   2.9671   1.0811 0.6429429 1.609076 
1 1 1   19    3   15 o   2.6332   0.5548   5.8826   3.8166   17.383   6.1892  -1.1745   4.8482   3.7055   0.8528   1.5610   0.7098 2.144542 1.109578 
1 1 1   19    3   16 o   2.4360   0.6004   6.7003   4.6007   13.929   5.9665  -3.9000   7.2254   3.1903   0.8974   1.6818   0.7979 1.508498 1.200833 
1 1 1   19    4    1 o   2.4279   0.5912   6.0991   3.1406   6.5950   3.5085   4.1000   7.0446   2.4594   0.6869   2.3963   0.9624 0.6307602E-01 1.182367 
1 1 1   19    4    2 o   2.5593   0.9018   6.7000   5.7384   0.0000   0.0000   6.7000   5.7384  ?   ?    2.5593   0.9018      ?      ? 
1 1 1   19    4    3 o   2.1424   0.7708   4.3573   4.2132   4.3573   4.2132   0.0000   0.0000   2.1424   0.7708  ?   ?       ?      ? 
1 1 1   19    4    4 o   1.5699   0.6825  -0.2722   3.9940  -0.2722   3.9940   0.0000   0.0000   1.5699   0.6825  ?   ?       ?      ? 
1 1 1   19    4    5 o   2.3430   0.6040   5.0936   3.9330   7.7499   4.7498  -0.7000   7.0147   2.6631   0.8153   2.0230   0.8913 0.6401417 1.207925 
1 1 1   19    4    6 o   2.5867   0.8220   7.2126   4.7808   7.2126   4.7808   0.0000   0.0000   2.5867   0.8220  ?   ?       ?      ? 
1 1 1   19    4    7 f   4.0602   0.3900   16.768   3.1174   15.433   4.0100   18.807   4.9564   3.8678   0.5184   4.2525   0.5828 -0.3847151 0.7799456 
1 1 1   19    4    8 o   2.9596   0.7428   9.4421   5.8189   12.800   7.1963   3.1000   9.8899   3.3309   1.0001   2.5884   1.0985 0.7424903 1.485581 
1 1 1   19    4    9 o   3.3281   0.6144   12.961   4.3381   17.364   5.9323   7.9000   6.3598   3.9449   0.7795   2.7113   0.9498 1.233657 1.228730 
1 1 1   19    4   10 f   2.0671   0.6128   1.9237   4.3927  -5.5000   8.4279   4.6927   5.1472   1.9008   0.8893   2.2334   0.8433 -0.3326811 1.225511 
1 1 1   19    4   11 o   2.5317   0.7069   4.8576   5.5707   11.900   8.4749  -0.5000   7.3920   3.0654   1.0942   1.9979   0.8953 1.067469 1.413845 
1 1 1   19    4   12 o   2.2940   0.6033   5.7284   3.6095   7.5977   5.8832   4.6000   4.5708   2.4966   0.9090   2.0915   0.7935 0.4051113 1.206566 
1 1 1   19    4   13 o   1.9910   0.7876   4.0000   4.6487   0.0000   0.0000   4.0000   4.6487  ?   ?    1.9910   0.7876      ?      ? 
1 1 1   19    4   14 f   1.9391   0.8009   3.0194   5.0452   0.0000   0.0000   3.0194   5.0452  ?   ?    1.9391   0.8009      ?      ? 
1 1 1   19    4   15 o   2.1511   0.9428   3.0000   7.7590   3.0000   7.7590   0.0000   0.0000   2.1511   0.9428  ?   ?       ?      ? 
1 1 1   19    4   16 o   1.9441   0.8611   2.1000   6.6340   0.0000   0.0000   2.1000   6.6340  ?   ?    1.9441   0.8611      ?      ? 
1 1 1   19    5    0 o   2.9591   0.7329   6.1786   4.0755   10.100   5.9000   2.6000   5.6363   3.6169   1.1119   2.3014   0.9550 -0.000000 0.000000 
1 1 1   19    5    1 o   2.2192   0.5360   5.1574   2.9444   6.6950   3.4462   1.0000   5.6667   2.4783   0.6764   1.9601   0.8317 0.5182152 1.072007 
1 1 1   19    5    2 o   2.4640   0.6051   5.5393   4.2941  -3.2000   7.2311   10.300   5.3370   1.8962   0.8641   3.0317   0.8473 -1.135551 1.210191 
1 1 1   19    5    3 o   2.6068   0.6107   7.1861   3.5751   7.2752   4.3480   7.0000   6.2816   2.5827   0.7778   2.6310   0.9417 -0.4826403E-01 1.221404 
1 1 1   19    5    4 f   3.0037   0.5583   9.1810   3.4950   5.3978   4.4747   15.100   5.5970   2.3113   0.7974   3.6962   0.7816 -1.384892 1.116564 
1 1 1   19    5    5 o   2.9075   0.6720   9.1638   4.4685   10.300   6.7992   8.3000   5.9287   3.0420   0.9817   2.7730   0.9180 0.2690094 1.344038 
1 1 1   19    5    6 o   2.3192   0.6159   4.7770   3.6813   4.5000   6.6388   4.9000   4.4238   2.3998   0.9438   2.2385   0.7915 0.1612637 1.231733 
1 1 1   19    5    7 o   2.4322   0.6553   4.5999   4.1122   7.7000   7.5657   3.3000   4.8990   2.7801   1.0278   2.0842   0.8134 0.6959667 1.310694 
1 1 1   19    5    8 o   2.5945   0.8726   7.2167   5.3532   0.0000   0.0000   7.2167   5.3532  ?   ?    2.5945   0.8726      ?      ? 
1 1 1   19    5    9 o   2.5069   0.9173   6.4085   6.0025   6.4085   6.0025   0.0000   0.0000   2.5069   0.9173  ?   ?       ?      ? 
1 1 1   19    5   10 o   2.8767   0.7749   9.1405   6.2137   7.1000   8.5721   11.400   9.0202   2.6805   1.0666   3.0729   1.1245 -0.3923650 1.549897 
1 1 1   19    5   11 o   2.9571   0.6814   8.1685   4.0529   18.600   8.7585   5.3262   4.5718   3.6984   1.1017   2.2157   0.8021 1.482721 1.362763 
1 1 1   19    5   12 o   2.3638   0.6872   3.4474   4.7749   13.400   9.3236  -0.0911   5.5593   2.9937   1.1338   1.7338   0.7768 1.259956 1.374383 
1 1 1   19    5   13 o   2.7188   0.6539   10.486   4.7832   3.0000   8.7275   13.700   5.7185   2.1990   0.9800   3.2387   0.8661 -1.039693 1.307878 
1 1 1   19    5   14 o   2.6799   1.1249   9.1000   10.188   9.1000   10.188   0.0000   0.0000   2.6799   1.1249  ?   ?       ?      ? 
1 1 1   19    5   15 o   1.7427   0.5494   0.7186   3.6539  -4.3000   7.7527   2.1517   4.1429   1.7453   0.8276   1.7402   0.7228 0.5111337E-02 1.098810 
1 1 1   19    5   16 f   2.8405   0.7194   11.400   6.0385   20.800   8.5397   2.0000   8.5397   3.6196   1.0900   2.0615   0.9392 1.558120 1.438863 
1 1 1   19    6    0 o   3.6402   0.6037   11.396   3.4076   5.9000   4.9896   16.200   4.6648   2.8468   1.0024   4.4336   0.6731 -0.000000 0.000000 
1 1 1   19    6    1 o   3.5286   0.5196   15.849   3.2727   18.843   3.8605   8.2000   6.1702   4.2899   0.4500   2.7673   0.9368 1.522609 1.039250 
1 1 1   19    6    2 o   5.8588   0.2647   34.872   3.0897   34.678   4.1849   35.103   4.5811   5.8450   0.3580   5.8726   0.3900 -0.2760696E-01 0.5294144 
1 1 1   19    6    3 o   4.2651   0.4110   18.624   3.1933   18.227   3.7880   19.600   5.9368   4.2202   0.4488   4.3099   0.6887 -0.8969545E-01 0.8220498 
1 1 1   19    6    4 o   3.9722   0.4578   16.161   3.6365   16.161   3.6365   0.0000   0.0000   3.9722   0.4578  ?   ?       ?      ? 
1 1 1   19    6    5 o   2.4887   0.6237   5.8970   3.9709   8.5000   5.7997   3.6000   5.4482   2.7933   0.9072   2.1841   0.8562 0.6092560 1.247431 
1 1 1   19    6    6 o   2.4733   0.6721   3.6430   4.5052  10.0000   8.1044   0.8000   5.4197   3.0396   1.0716   1.9070   0.8114 1.132587 1.344158 
1 1 1   19    6    7 o   3.0986   0.6837   9.8575   4.9136   16.600   7.6395   5.1000   6.4171   3.7711   0.9975   2.4261   0.9353 1.345009 1.367406 
1 1 1   19    6    8 o   3.5489   0.5240   14.282   3.5360   15.579   4.4645   12.100   5.7922   3.8539   0.5792   3.2440   0.8734 0.6099360 1.047988 
1 1 1   19    6    9 o   3.0501   0.8012   10.701   4.9505   0.0000   0.0000   10.701   4.9505  ?   ?    3.0501   0.8012      ?      ? 
1 1 1   19    6   10 o   2.6062   0.5477   9.0600   3.3948   11.394   3.7419  -1.8000   8.0719   3.2089   0.6052   2.0035   0.9129 1.205406 1.095338 
1 1 1   19    6   11 o   2.7477   0.7042   9.7783   5.0910   7.3000   7.9516   11.500   6.6274   2.5361   1.0211   2.9592   0.9702 -0.4231639 1.408466 
1 1 1   19    6   12 f   3.6440   0.7506   16.200   5.2885   16.200   5.2885   0.0000   0.0000   3.6440   0.7506  ?   ?       ?      ? 
1 1 1   19    6   13 o   2.6198   0.7013   5.0251   5.6949   18.700   9.1571  -3.6000   7.2724   3.5020   1.1400   1.7376   0.8171 1.764407 1.402583 
1 1 1   19    6   14 o   1.9885   0.9376  -3.5000   9.6940   0.0000   0.0000  -3.5000   9.6940  ?   ?    1.9885   0.9376      ?      ? 
1 1 1   19    6   15 o   3.1027   0.7500   15.246   5.7496   12.100   10.481   16.600   6.8769   2.7714   1.1503   3.4340   0.9626 -0.6625144 1.499949 
1 1 1   19    6   16 o   2.3834   0.6322   6.7487   4.7074   13.006   6.4464  -0.4000   6.8902   2.9695   0.9556   1.7973   0.8281 1.172147 1.264491 
1 1 1   19    7    0 o   3.5224   0.6222   9.4098   3.6209   17.400   5.6378   3.8000   4.7240   4.6216   0.8271   2.4232   0.9298 -0.000000 0.000000 
1 1 1   19    7    1 f   4.4917   0.4489   21.958   3.5472   22.935   4.2757   19.800   6.3531   4.7334   0.4517   4.2499   0.7760 0.4834862 0.8978927 
1 1 1   19    7    2 o   2.9378   0.5928   9.7690   3.8680   13.100   5.1609   5.5000   5.8425   3.4434   0.7688   2.4322   0.9024 1.011145 1.185517 
1 1 1   19    7    3 o   3.3021   0.5126   11.526   3.1568   13.481   5.4523   10.540   3.8718   3.4826   0.7997   3.1216   0.6416 0.3610282 1.025251 
1 1 1   19    7    4 o   3.3655   0.5105   13.787   3.1536   16.147   3.7714   8.3000   5.7501   3.9660   0.4755   2.7650   0.9035 1.201009 1.021003 
1 1 1   19    7    5 o   2.1434   0.7467   4.5418   3.9285   4.5418   3.9285   0.0000   0.0000   2.1434   0.7467  ?   ?       ?      ? 
1 1 1   19    7    6 o   3.5766   0.5038   13.100   3.3752   10.386   4.1781   18.200   5.7266   3.0736   0.6959   4.0796   0.7286 -1.006004 1.007501 
1 1 1   19    7    7 o   2.2438   0.5750   4.6259   2.9393   4.3655   3.3485   5.5000   6.1360   2.0589   0.6901   2.4287   0.9198 -0.3698061 1.149946 
1 1 1   19    7    8 o   2.9654   0.6589   9.7388   3.8066   9.7388   3.8066   0.0000   0.0000   2.9654   0.6589  ?   ?       ?      ? 
1 1 1   19    7   10 o   2.0896   0.7419   4.7194   3.8908   4.7194   3.8908   0.0000   0.0000   2.0896   0.7419  ?   ?       ?      ? 
1 1 1   19    7   11 o   2.0215   0.6166   1.7949   4.4337   6.0000   7.2834  -0.6808   5.5885   2.3479   0.9652   1.6951   0.7674 0.6527857 1.233100 
1 1 1   19    7   12 o   2.9173   0.6159   11.439   4.0426   14.202   5.4416   8.0355   6.0393   3.3415   0.8203   2.4930   0.9189 0.8485150 1.231793 
1 1 1   19    7   14 o   2.2384   0.6017   5.8216   3.7860   4.0288   5.8908   7.0833   4.9417   2.0892   0.8644   2.3876   0.8372 -0.2983639 1.203361 
1 1 1   19    7   15 o   1.6327   0.7350  -0.0293   5.0447   0.0000   0.0000  -0.0293   5.0447  ?   ?    1.6327   0.7350      ?      ? 
1 1 1   19    8    1 o   4.1517   0.3423   17.748   2.8361   16.787   4.0652   18.659   3.9586   4.0374   0.5034   4.2660   0.4640 -0.2285514 0.6846388 
1 1 1   19    8    2 o   4.4465   0.5464   20.229   4.6345   27.800   7.6842   15.900   5.8102   5.1039   0.7528   3.7892   0.7922 1.314700 1.092814 
1 1 1   19    8    3 o   2.9649   0.5439   9.2418   3.0255   8.4939   3.5831   11.100   5.6477   2.7914   0.6534   3.1384   0.8697 -0.3469982 1.087787 
1 1 1   19    8    4 o   2.9142   0.5593   9.7198   3.2234   8.0170   5.9039   10.443   3.8474   2.7265   0.9164   3.1020   0.6413 -0.3755000 1.118518 
1 1 1   19    8    5 o   2.1634   0.6025   3.4837   3.8680   4.6899   5.2919   2.1000   5.6677   2.2769   0.8560   2.0499   0.8480 0.2269638 1.204946 
1 1 1   19    8    6 o   1.6302   0.5351  -4.8909   4.0579  -0.8000   6.5814  -7.4000   5.1543   1.9342   0.8571   1.3262   0.6408 0.6080539 1.070217 
1 1 1   19    8    7 o   3.5162   0.5162   12.094   3.0363   10.793   3.4155   17.000   6.6300   3.2113   0.5318   3.8211   0.8850 -0.6098154 1.032457 
1 1 1   19    8    8 o   3.2345   0.5476   9.6887   3.1208   7.1334   3.5491   18.400   6.5531   2.5118   0.6868   3.9573   0.8531 -1.445535 1.095186 
1 1 1   19    8    9 o   1.8353   0.7896   1.1517   5.2356   1.1517   5.2356   0.0000   0.0000   1.8353   0.7896  ?   ?       ?      ? 
1 1 1   19    8   10 o   1.4317   0.6287  -0.0236   3.4660  -0.0236   3.4660   0.0000   0.0000   1.4317   0.6287  ?   ?       ?      ? 
1 1 1   19    8   11 f   1.5961   0.7433  -2.5245   5.7790  -2.5245   5.7790   0.0000   0.0000   1.5961   0.7433  ?   ?       ?      ? 
1 1 1   19    8   12 o   2.9083   0.7241   10.536   4.5539   9.3499   5.1232   15.000   9.9397   2.7050   0.8499   3.1116   1.1726 -0.4066210 1.448154 
1 1 1   19    8   13 o   2.6042   0.7753   7.9000   6.9924   4.4000   9.8888   11.400   9.8888   2.3764   1.0520   2.8321   1.1392 -0.4556873 1.550647 
1 1 1   19    8   14 o   2.0726   0.9496   1.0000   8.8909   0.0000   0.0000   1.0000   8.8909  ?   ?    2.0726   0.9496      ?      ? 
1 1 1   19    8   15 o   3.1431   0.7023   15.846   4.9718   12.500   11.242   16.659   5.5434   2.6983   1.1588   3.5878   0.7936 -0.8894894 1.404512 
1 1 1   19    9    0 f   2.3579   0.9632   3.0000   5.5818   3.0000   5.5818   0.0000   0.0000   2.3579   0.9632   2.3579   0.9632 -0.000000 0.000000 
1 1 1   19    9    1 o   3.4006   0.4493   12.671   2.9316   8.1612   4.1365   17.222   4.1553   2.7175   0.7408   4.0837   0.5088 -1.366213 0.8986659 
1 1 1   19    9    2 o   2.2583   0.6010   4.5405   3.7067   3.7000   5.3798   5.3000   5.1143   2.1782   0.8517   2.3384   0.8481 -0.1601861 1.201928 
1 1 1   19    9    3 o   2.6294   0.4689   7.8723   2.5887   10.596   3.4603   4.4096   3.9013   3.1445   0.5713   2.1144   0.7437 1.030134 0.9377845 
1 1 1   19    9    4 o   4.1088   0.4405   18.712   3.0176   19.486   3.5274   16.600   5.8274   4.3639   0.4041   3.8536   0.7828 0.5103238 0.8809695 
1 1 1   19    9    5 f   2.7682   0.5823   8.7712   3.5895   5.8813   5.3734   11.100   4.8237   2.4052   0.8698   3.1311   0.7746 -0.7258780 1.164659 
1 1 1   19    9    6 o   2.1282   0.5534   4.1044   3.4225   6.8799   4.1728  -1.6000   5.9823   2.4803   0.7650   1.7760   0.7999 0.7042841 1.106819 
1 1 1   19    9    7 o   2.2414   0.5638   3.7004   2.7424   2.2000   3.0823   9.4000   6.0075   1.6674   0.6467   2.8154   0.9237 -1.147928 1.127585 
1 1 1   19    9    9 o   2.5605   0.9853   8.1000   7.1124   8.1000   7.1124   0.0000   0.0000   2.5605   0.9853  ?   ?       ?      ? 
1 1 1   19    9   10 o   2.1632   0.9076   4.4000   6.6279   0.0000   0.0000   4.4000   6.6279  ?   ?    2.1632   0.9076      ?      ? 
1 1 1   19    9   11 o   2.2205   0.7137   5.8686   3.5969   5.8686   3.5969   0.0000   0.0000   2.2205   0.7137  ?   ?       ?      ? 
1 1 1   19    9   12 o   1.8359   0.8468  -1.7000   7.2339  -1.7000   7.2339   0.0000   0.0000   1.8359   0.8468  ?   ?       ?      ? 
1 1 1   19    9   13 o   3.2151   1.1250   16.100   8.9220   16.100   8.9220   0.0000   0.0000   3.2151   1.1250  ?   ?       ?      ? 
1 1 1   19    9   14 f   3.4687   0.5696   11.005   3.0696   8.3992   3.3324   25.600   7.8872   2.6407   0.6381   4.2966   0.9437 -1.655896 1.139133 
1 1 1   19   10    1 o   3.2507   0.5565   12.528   3.5531   14.213   4.2997   8.9000   6.3092   3.6788   0.5844   2.8225   0.9473 0.8563247 1.113078 
1 1 1   19   10    3 o   3.4724   0.5361   13.424   3.4578   13.527   4.1743   13.200   6.1728   3.5828   0.5825   3.3620   0.9001 0.2208402 1.072183 
1 1 1   19   10    4 f   3.0994   0.9094   11.300   6.0045   0.0000   0.0000   11.300   6.0045  ?   ?    3.0994   0.9094      ?      ? 
1 1 1   19   10    5 f   2.5514   0.7060   1.7572   5.0147   15.400   9.9405  -2.9000   5.8079   3.4456   1.1885   1.6573   0.7623 1.788358 1.412005 
1 1 1   19   10    6 o   3.1725   0.5293   11.787   3.2355   10.916   5.3096   12.302   4.0806   3.0237   0.8452   3.3212   0.6375 -0.2974868 1.058654 
1 1 1   19   10    7 o   2.3873   0.5771   6.7202   3.2762   7.5000   3.9157   4.9000   5.9823   2.5271   0.7323   2.2475   0.8921 0.2796690 1.154165 
1 1 1   19   10    8 o   2.2420   0.5479   6.1639   3.0784   7.5160   3.5138   1.7000   6.3845   2.5192   0.6811   1.9647   0.8583 0.5544467 1.095712 
1 1 1   19   10    9 o   1.9279   0.9228  -5.4000   10.111  -5.4000   10.111   0.0000   0.0000   1.9279   0.9228  ?   ?       ?      ? 
1 1 1   19   10   10 o   2.6429   0.8960   9.1303   5.6440   9.1303   5.6440   0.0000   0.0000   2.6429   0.8960  ?   ?       ?      ? 
1 1 1   19   10   11 o   1.9101   0.5914   0.0500   4.5710  -5.0000   6.4644   5.1000   6.4644   1.5784   0.7505   2.2418   0.9141 -0.6634144 1.182703 
1 1 1   19   10   12 o   2.2308   0.5184   6.4491   2.7561   7.7000   3.0235   0.3000   6.7036   2.5802   0.5976   1.8815   0.8471 0.6987343 1.036718 
1 1 1   19   10   13 o   1.7906   0.5709  -0.8132   4.3597  -4.5000   5.7194   4.3000   6.7356   1.4652   0.6993   2.1160   0.9026 -0.6508280 1.141755 
1 1 1   19   10   14 o   2.3428   0.6387   6.2226   4.7904   12.600   6.6871  -0.5000   6.8657   2.8965   0.9753   1.7890   0.8251 1.107475 1.277468 
1 1 1   19   11    1 f   1.6661   0.6948   1.1699   3.8493   0.0000   0.0000   1.1699   3.8493  ?   ?    1.6661   0.6948      ?      ? 
1 1 1   19   11    2 o   2.7824   0.4979   8.7844   2.7903   10.086   3.9481   7.4858   3.9441   2.9975   0.6748   2.5672   0.7323 0.4302528 0.9958031 
1 1 1   19   11    3 o   1.9537   0.8212   1.9000   5.4423   0.0000   0.0000   1.9000   5.4423  ?   ?    1.9537   0.8212      ?      ? 
1 1 1   19   11    4 o   3.7307   0.4675   14.991   3.2259   14.056   3.9367   16.900   5.6280   3.6344   0.5416   3.8271   0.7621 -0.1926727 0.9349220 
1 1 1   19   11    5 o   2.3860   0.7445   6.6000   3.9397   6.6000   3.9397   0.0000   0.0000   2.3860   0.7445  ?   ?       ?      ? 
1 1 1   19   11    6 o   3.0497   0.5568   10.810   3.3452   9.0000   4.2126   13.900   5.5038   2.7387   0.7480   3.3607   0.8249 -0.6220138 1.113554 
1 1 1   19   11    7 o   2.9854   0.6113   11.628   3.8790   10.531   5.8292   12.500   5.1967   2.8232   0.9087   3.1476   0.8180 -0.3244233 1.222679 
1 1 1   19   11    8 o   2.4134   0.8055   7.3000   4.5608   0.0000   0.0000   7.3000   4.5608  ?   ?    2.4134   0.8055      ?      ? 
1 1 1   19   11    9 o   3.4460   0.6462   15.502   4.4584   14.512   5.7454   17.000   7.0687   3.3640   0.8528   3.5281   0.9711 -0.1641171 1.292416 
1 1 1   19   11   10 o   2.2379   0.5503   6.1686   2.8858   7.0845   3.1266   0.9000   7.4989   2.4648   0.6314   2.0110   0.9015 0.4538090 1.100611 
1 1 1   19   11   11 o   2.5782   0.6185   7.7444   3.1484   7.7444   3.1484   0.0000   0.0000   2.5782   0.6185  ?   ?       ?      ? 
1 1 1   19   11   12 o   2.4149   0.6443   6.9107   4.4981   2.6000   6.1131   12.000   6.6423   1.9496   0.8459   2.8802   0.9720 -0.9305385 1.288548 
1 1 1   19   11   13 o   2.3700   0.6627   7.3001   4.4819   6.2266   5.5561   9.3000   7.5835   2.2207   0.8663   2.5192   1.0030 -0.2985435 1.325329 
1 1 1   19   12    0 o   2.4306   0.6688   3.6165   3.8606  -1.0000   5.5992   7.8000   5.3302   1.7277   0.8265   3.1336   1.0518 -0.000000 0.000000 
1 1 1   19   12    1 o   2.5077   0.5094   7.3403   2.7408   8.8308   3.7946   5.7146   3.9630   2.7657   0.6887   2.2498   0.7508 0.5158820 1.018808 
1 1 1   19   12    2 o   1.9050   0.5690   1.5710   3.8528   4.0000   5.2348  -1.3000   5.6911   2.1019   0.8344   1.7080   0.7737 0.3938876 1.137933 
1 1 1   19   12    3 o   1.7440   0.7292   1.7000   4.2553   1.7000   4.2553   0.0000   0.0000   1.7440   0.7292  ?   ?       ?      ? 
1 1 1   19   12    4 o   2.0648   0.4771   4.9067   2.8232   7.8724   3.2506  -4.2000   5.6962   2.6109   0.6298   1.5187   0.7169 1.092180 0.9542471 
1 1 1   19   12    5 o   1.8778   0.7096   3.5884   3.6470   0.0000   0.0000   3.5884   3.6470  ?   ?    1.8778   0.7096      ?      ? 
1 1 1   19   12    6 o   2.0973   0.5144   3.0811   2.7175   0.0813   3.2467   10.100   4.9663   1.3922   0.6100   2.8024   0.8284 -1.410187 1.028757 
1 1 1   19   12    7 o   2.9782   0.7230   10.817   4.2630   10.817   4.2630   0.0000   0.0000   2.9782   0.7230  ?   ?       ?      ? 
1 1 1   19   12    8 o   2.6380   0.5614   8.9861   3.0289   9.5824   3.4010   6.7000   6.6598   2.8852   0.6085   2.3908   0.9437 0.4943426 1.122893 
1 1 1   19   12    9 o   2.1988   0.6748   3.3155   5.6278  -2.5000   10.014   6.0000   6.8038   2.0583   0.9650   2.3392   0.9436 -0.2808893 1.349636 
1 1 1   19   12   10 f   2.1452   0.6108   3.6481   4.4476   8.5885   6.0649  -2.1000   6.5419   2.5675   0.9247   1.7229   0.7984 0.8446784 1.221642 
1 1 1   19   12   11 o   3.0235   0.7485   10.693   5.6190   25.700   10.225   4.2000   6.7255   3.9312   1.1948   2.1158   0.9021 1.815475 1.497096 
1 1 1   19   12   12 o   1.8702   0.4742   4.2580   2.3198   5.3879   2.4916  -3.1000   6.3582   2.1377   0.5717   1.6027   0.7568 0.5350029 0.9484568 
1 1 1   19   13    0 o   3.7414   1.0671   11.700   5.5975   11.700   5.5975   0.0000   0.0000   3.7414   1.0671   3.7414   1.0671 -0.000000 0.000000 
1 1 1   19   13    1 o   3.3505   0.6646   13.142   4.2963   0.0000   0.0000   13.142   4.2963  ?   ?    3.3505   0.6646      ?      ? 
1 1 1   19   13    2 f   2.4450   0.8560   7.5000   5.1654   0.0000   0.0000   7.5000   5.1654  ?   ?    2.4450   0.8560      ?      ? 
1 1 1   19   13    3 o   1.7121   0.5056   1.7433   2.9850  -0.7000   4.7245   3.3667   3.8510   1.5680   0.7081   1.8562   0.7220 -0.2881980 1.011283 
1 1 1   19   13    4 o   1.5363   0.6746   0.3000   3.9887   0.3000   3.9887   0.0000   0.0000   1.5363   0.6746  ?   ?       ?      ? 
1 1 1   19   13    5 o   3.4316   1.0081   16.700   7.3748   0.0000   0.0000   16.700   7.3748  ?   ?    3.4316   1.0081      ?      ? 
1 1 1   19   13    6 o   2.3489   0.5442   7.0954   3.2701   1.4000   6.1732   9.3170   3.8555   1.9081   0.8385   2.7898   0.6939 -0.8817208 1.088369 
1 1 1   19   13    7 o   3.5122   0.4440   13.953   3.0047   10.471   4.0863   18.051   4.4334   2.9641   0.7004   4.0604   0.5459 -1.096289 0.8880495 
1 1 1   19   13    8 o   2.3974   0.8887   6.9783   5.6635   6.9783   5.6635   0.0000   0.0000   2.3974   0.8887  ?   ?       ?      ? 
1 1 1   19   13    9 o   1.5142   0.4504   0.5053   2.3180  -1.0882   2.9455   3.0973   3.7568   1.2184   0.5537   1.8100   0.7106 -0.5916784 0.9008661 
1 1 1   19   13   10 o   2.6547   0.7347   10.637   5.7630   7.5000   10.473   12.000   6.9019   2.4584   1.0857   2.8509   0.9900 -0.3925424 1.469311 
1 1 1   19   13   11 o   2.5707   0.7748   10.101   6.8603   10.300   11.839  10.0000   8.4176   2.5742   1.1448   2.5672   1.0445 0.7015467E-02 1.549653 
1 1 1   19   14    0 o   2.9292   1.0621   7.1000   5.7548   0.0000   0.0000   7.1000   5.7548   2.9292   1.0621   2.9292   1.0621 -0.000000 0.000000 
1 1 1   19   14    1 o   2.0396   0.6994   4.8000   3.4399   4.8000   3.4399   0.0000   0.0000   2.0396   0.6994  ?   ?       ?      ? 
1 1 1   19   14    2 o   2.0254   0.5557   4.3403   3.1851   1.8000   6.0758   5.3029   3.7402   1.9225   0.8386   2.1283   0.7293 -0.2058150 1.111410 
1 1 1   19   14    3 o   2.1475   0.5388   4.1008   3.3873  -1.2000   4.7470   9.6000   4.8350   1.5413   0.7015   2.7537   0.8182 -1.212431 1.077695 
1 1 1   19   14    4 o   2.4941   0.5284   8.2678   3.3771   11.540   4.0110   0.3000   6.2593   3.1422   0.6593   1.8461   0.8258 1.296071 1.056725 
1 1 1   19   14    5 f   1.8565   0.4927   2.6506   3.0702   6.3395   3.6368  -6.5000   5.7279   2.3069   0.7146   1.4062   0.6785 0.9007202 0.9854292 
1 1 1   19   14    6 o   2.5566   0.6610   7.4238   4.8581   13.400   6.9151   1.6000   6.8264   3.1214   0.9882   1.9918   0.8783 1.129602 1.322099 
1 1 1   19   14    7 o   2.5862   0.6756   8.4108   4.4952   6.9000   5.6566   11.000   7.4054   2.3716   0.8863   2.8008   1.0198 -0.4292557 1.351136 
1 1 1   19   14    8 o   2.1551   0.6015   4.0214   4.4753   9.5519   5.8170  -4.0000   7.0056   2.6491   0.9095   1.6611   0.7874 0.9880567 1.202939 
1 1 1   19   14    9 o   2.2367   0.6053   5.8633   3.3142   7.0000   7.3914   5.5773   3.7078   2.3425   0.9687   2.1309   0.7262 0.2115457 1.210623 
1 1 1   19   14   10 o   3.4491   0.9259   16.864   6.5213   16.864   6.5213   0.0000   0.0000   3.4491   0.9259  ?   ?       ?      ? 
1 1 1   19   15    0 o   2.2389   0.8979   3.4000   4.7060   0.0000   0.0000   3.4000   4.7060   2.2389   0.8979   2.2389   0.8979 -0.000000 0.000000 
1 1 1   19   15    1 o   2.4254   0.6473   7.0741   4.2716   6.4000   5.7568   7.9000   6.3717   2.3380   0.8896   2.5128   0.9404 -0.1747563 1.294509 
1 1 1   19   15    2 o   1.6180   0.5112  -0.3000   3.3834  -0.6000   4.7849   0.0000   4.7849   1.5948   0.7171   1.6411   0.7289 -0.4629779E-01 1.022496 
1 1 1   19   15    3 o   2.0866   0.7252   4.9846   3.7037   4.9846   3.7037   0.0000   0.0000   2.0866   0.7252  ?   ?       ?      ? 
1 1 1   19   15    4 o   1.8354   0.5787   0.4015   4.2491  -0.6000   5.5663   1.8000   6.5777   1.6966   0.7672   1.9743   0.8666 -0.2777101 1.157384 
1 1 1   19   15    6 o   1.7285   0.5663  -2.1231   4.7682   0.9000   6.3611  -6.0000   7.2037   1.8589   0.8320   1.5982   0.7686 0.2606651 1.132659 
1 1 1   19   15    7 o   1.7250   0.7904  -0.6000   6.1609   0.0000   0.0000  -0.6000   6.1609  ?   ?    1.7250   0.7904      ?      ? 
1 1 1   19   15    8 o   1.9767   0.5146   4.5432   2.8706   6.3656   3.6081   1.4000   4.7385   2.2528   0.7139   1.7007   0.7413 0.5521015 1.029150 
1 1 1   19   16    0 o   4.1402   1.0927   14.700   6.2112   0.0000   0.0000   14.700   6.2112   4.1402   1.0927   4.1402   1.0927 -0.000000 0.000000 
1 1 1   19   16    1 o   2.4702   0.5181   7.4866   2.9043   4.5420   4.0950   10.467   4.1198   2.0145   0.7539   2.9259   0.7110 -0.9114282 1.036271 
1 1 1   19   16    2 o   2.7037   0.5030   8.8279   2.8291   6.1539   3.8160   12.091   4.2156   2.2402   0.7362   3.1671   0.6854 -0.9269023 1.005916 
1 1 1   19   16    3 o   2.4613   0.9069   8.1000   5.8819   0.0000   0.0000   8.1000   5.8819  ?   ?    2.4613   0.9069      ?      ? 
1 1 1   19   16    4 o   1.7410   0.5261   2.0094   3.1205   0.9000   5.6459   2.4974   3.7445   1.7704   0.7887   1.7117   0.6965 0.5870557E-01 1.052238 
1 1 1   19   16    6 o   2.6398   0.9817   10.400   6.9232   0.0000   0.0000   10.400   6.9232  ?   ?    2.6398   0.9817      ?      ? 
1 1 1   19   17    0 o   2.1456   0.9497   2.5000   6.2851   0.0000   0.0000   2.5000   6.2851   2.1456   0.9497   2.1456   0.9497 -0.000000 0.000000 
1 1 1   19   17    1 o   1.5466   0.6795   0.6162   4.0522   0.0000   0.0000   0.6162   4.0522  ?   ?    1.5466   0.6795      ?      ? 
1 1 1   19   17    2 o   2.2778   0.5678   6.5921   3.0949   7.0000   5.4905   6.4022   3.7469   2.3039   0.8707   2.2517   0.7290 0.5222225E-01 1.135554 
1 1 1   20    0    1 o   3.6756   0.9959   10.525   5.0490   0.0000   0.0000   10.525   5.0490   3.6756   0.9959   3.6756   0.9959 -0.000000 0.000000 
1 1 1   20    0    2 o   4.7708   1.2018   18.200   7.8443   0.0000   0.0000   18.200   7.8443   4.7708   1.2018   4.7708   1.2018 -0.000000 0.000000 
1 1 1   20    0    3 o   1.7461   0.7377   22.739   6.0287   42.200   9.3917   9.1000   7.8624   0.0000   0.7846   3.4921   1.2494 -0.000000 0.000000 
1 1 1   20    0    4 o   3.5673   0.8211   9.2594   5.1698   16.200   7.7913   3.8000   6.9101   4.5158   1.2452   2.6189   1.0708 -0.000000 0.000000 
1 1 1   20    0    5 o   5.1734   1.0153   21.900   7.5173   0.0000   0.0000   21.900   7.5173   5.1734   1.0153   5.1734   1.0153 -0.000000 0.000000 
1 1 1   20    0    6 o   2.0198   0.9337  -0.3000   6.6357  -0.3000   6.6357   0.0000   0.0000   2.0198   0.9337   2.0198   0.9337 -0.000000 0.000000 
1 1 1   20    0    7 o   2.3865   1.0665   1.4000   8.0753   0.0000   0.0000   1.4000   8.0753   2.3865   1.0665   2.3865   1.0665 -0.000000 0.000000 
1 1 1   20    0    8 o   4.8584   1.2951   19.500   8.6532   0.0000   0.0000   19.500   8.6532   4.8584   1.2951   4.8584   1.2951 -0.000000 0.000000 
1 1 1   20    0   10 o   1.9559   0.9567  -1.5000   7.8915  -1.5000   7.8915   0.0000   0.0000   1.9559   0.9567   1.9559   0.9567 -0.000000 0.000000 
1 1 1   20    0   11 o   3.4417   1.2765   10.700   8.5213   0.0000   0.0000   10.700   8.5213   3.4417   1.2765   3.4417   1.2765 -0.000000 0.000000 
1 1 1   20    0   12 o   1.9792   0.6538   0.6004   4.5346  -0.6000   7.8568   1.2000   5.5528   2.0033   0.9681   1.9551   0.8790 -0.000000 0.000000 
1 1 1   20    0   14 o   2.3959   0.7365   3.3793   5.1094   2.3000   6.7778   4.8000   7.7763   2.2032   0.9808   2.5887   1.0991 -0.000000 0.000000 
1 1 1   20    0   15 o   3.5974   1.2703   12.200   8.0304   0.0000   0.0000   12.200   8.0304   3.5974   1.2703   3.5974   1.2703 -0.000000 0.000000 
1 1 1   20    1    0 o   2.7405   0.9207   5.5500   4.0866   0.0000   0.0000   5.5500   4.0866   2.7405   0.9207   2.7405   0.9207 -0.000000 0.000000 
1 1 1   20    1    1 o   2.2739   0.8195   4.9500   4.7642   4.9500   4.7642   0.0000   0.0000   2.2739   0.8195  ?   ?       ?      ? 
1 1 1   20    1    2 o   2.5688   0.5992   4.9456   3.6679   12.600   6.4752   1.3291   4.4509   3.3279   0.9345   1.8098   0.7503 1.518081 1.198406 
1 1 1   20    1    3 o   3.0442   1.0350   10.200   7.5319   10.200   7.5319   0.0000   0.0000   3.0442   1.0350  ?   ?       ?      ? 
1 1 1   20    1    4 o   2.5703   0.5278   7.2196   3.2036   2.3491   4.8557   10.974   4.2632   1.9740   0.7968   3.1667   0.6924 -1.192680 1.055623 
1 1 1   20    1    5 o   3.1127   0.6187   7.3344   4.5202   0.3734   5.5138   21.600   7.8933   1.8801   0.8096   4.3453   0.9359 -2.465283 1.237452 
1 1 1   20    1    6 o   1.6899   0.5482  -2.5938   3.7041  -2.9972   4.3336  -1.5000   7.1360   1.4113   0.6525   1.9686   0.8811 -0.5573553 1.096426 
1 1 1   20    1    7 o   2.6153   0.6807   6.6547   4.4984   9.1000   7.6888   5.3821   5.5468   2.8737   1.0402   2.3570   0.8783 0.5166800 1.361432 
1 1 1   20    1    8 o   3.2663   0.5969   13.547   4.6813   2.7000   7.8375   19.563   5.8369   2.2915   0.9754   4.2410   0.6882 -1.949529 1.193707 
1 1 1   20    1    9 o   2.9383   0.6225   10.547   3.9948   8.8227   5.8754   12.029   5.4477   2.7152   0.9142   3.1614   0.8453 -0.4461880 1.245060 
1 1 1   20    1   10 o   3.5100   0.7861   14.929   5.3816   0.0000   0.0000   14.929   5.3816  ?   ?    3.5100   0.7861      ?      ? 
1 1 1   20    1   11 o   1.9459   0.5802   2.8642   3.8302   3.0682   5.8403   2.7102   5.0737   1.9960   0.8455   1.8958   0.7947 0.1002210 1.160353 
1 1 1   20    1   12 o   2.7715   0.9660   10.400   6.5747   0.0000   0.0000   10.400   6.5747  ?   ?    2.7715   0.9660      ?      ? 
1 1 1   20    1   13 o   2.8061   0.6147   9.5051   3.8655   14.233   6.1023   6.3363   4.9955   3.3030   0.8995   2.3093   0.8381 0.9937046 1.229401 
1 1 1   20    1   14 o   3.3321   0.9027   14.921   6.1650   14.921   6.1650   0.0000   0.0000   3.3321   0.9027  ?   ?       ?      ? 
1 1 1   20    1   15 o   1.7732   0.5869  -1.4875   4.3192   2.6000   8.9010  -2.7464   4.9398   2.1095   0.9602   1.4369   0.6750 0.6725262 1.173728 
1 1 1   20    2    1 o   3.4696   1.0279   13.900   7.6402   13.900   7.6402   0.0000   0.0000   3.4696   1.0279  ?   ?       ?      ? 
1 1 1   20    2    2 o   2.4194   0.6284   4.6859   4.2834   9.1000   6.1029   0.4000   6.0135   2.8766   0.9302   1.9621   0.8452 0.9145614 1.256836 
1 1 1   20    2    3 o   3.6745   0.5449   14.939   3.8663   15.272   5.2672   14.549   5.6931   3.7356   0.7312   3.6135   0.8080 0.1220562 1.089734 
1 1 1   20    2    4 o   1.6382   0.5379  -4.3132   4.2349  -1.6216   5.2193  -9.5000   7.2453   1.6794   0.7525   1.5971   0.7687 0.8229399E-01 1.075737 
1 1 1   20    2    5 o   3.9633   0.5834   13.930   4.3029   8.6536   5.0129   28.700   8.3871   2.7871   0.8342   5.1396   0.8159 -2.352504 1.166896 
1 1 1   20    2    6 f   2.3455   0.6242   5.2218   4.0249   7.1508   4.6248  -0.8000   8.1715   2.5509   0.8082   2.1402   0.9514 0.4106889 1.248373 
1 1 1   20    2    7 o   2.4898   0.5537   7.0810   3.1737   8.6670   3.9295   4.1055   5.3823   2.7828   0.7052   2.1967   0.8538 0.5861754 1.107379 
1 1 1   20    2    8 f   2.7954   0.8831   9.1572   5.5250   0.0000   0.0000   9.1572   5.5250  ?   ?    2.7954   0.8831      ?      ? 
1 1 1   20    2    9 o   4.2641   0.9476   22.600   7.8719   22.600   7.8719   0.0000   0.0000   4.2641   0.9476  ?   ?       ?      ? 
1 1 1   20    2   10 o   2.3984   0.9065   6.7800   5.9513   6.7800   5.9513   0.0000   0.0000   2.3984   0.9065  ?   ?       ?      ? 
1 1 1   20    2   11 o   2.7974   1.1025   11.500   9.0764   11.500   9.0764   0.0000   0.0000   2.7974   1.1025  ?   ?       ?      ? 
1 1 1   20    2   13 o   2.5057   1.0446   7.2000   8.6968   0.0000   0.0000   7.2000   8.6968  ?   ?    2.5057   1.0446      ?      ? 
1 1 1   20    2   14 o   1.8311   0.7860   2.0497   5.1675   0.0000   0.0000   2.0497   5.1675  ?   ?    1.8311   0.7860      ?      ? 
1 1 1   20    2   15 o   1.9421   0.6330   0.0698   5.8350   3.2000   7.6444  -4.3000   9.0320   2.0689   0.9200   1.8152   0.8697 0.2537260 1.265985 
1 1 1   20    3    0 o   3.8911   1.1377   11.800   6.2787   11.800   6.2787   0.0000   0.0000   3.8911   1.1377   3.8911   1.1377 -0.000000 0.000000 
1 1 1   20    3    1 o   3.8301   0.7115   15.961   5.2494   15.961   5.2494   0.0000   0.0000   3.8301   0.7115  ?   ?       ?      ? 
1 1 1   20    3    2 o   2.4674   0.5954   6.3120   3.5248   6.1639   4.9574   6.4634   5.0128   2.4456   0.8396   2.4891   0.8444 -0.4353356E-01 1.190730 
1 1 1   20    3    3 o   4.2593   0.4664   15.627   3.5098   10.520   4.0577   30.800   6.9941   3.1051   0.6728   5.4135   0.6460 -2.308367 0.9327311 
1 1 1   20    3    4 o   3.5899   0.7015   14.777   5.2940   19.000   7.7593   11.100   7.2411   4.0530   0.9701   3.1268   1.0135 0.9261446 1.402987 
1 1 1   20    3    5 f   5.0819   0.6034   27.100   6.1325   27.100   6.1325   0.0000   0.0000   5.0819   0.6034  ?   ?       ?      ? 
1 1 1   20    3    6 f   1.5140   0.7044  -3.8000   5.1695   0.0000   0.0000  -3.8000   5.1695  ?   ?    1.5140   0.7044      ?      ? 
1 1 1   20    3    7 o   1.7962   0.7882  -0.2000   5.4376  -0.2000   5.4376   0.0000   0.0000   1.7962   0.7882  ?   ?       ?      ? 
1 1 1   20    3    8 o   2.7675   0.7560   8.4200   6.0169   6.1000   8.9934   10.300   8.0956   2.6049   1.0719   2.9301   1.0664 -0.3251314 1.512006 
1 1 1   20    3    9 o   2.1511   0.5743   4.6198   3.4770   6.4035   4.7141   2.4918   5.1491   2.3615   0.8183   1.9407   0.8060 0.4208534 1.148543 
1 1 1   20    3   10 o   2.3842   0.6776   6.0966   4.6311   8.2000   8.4032   5.1791   5.5500   2.5726   1.0448   2.1959   0.8632 0.3766928 1.355196 
1 1 1   20    3   11 o   1.7712   0.7942   0.2000   5.8248   0.0000   0.0000   0.2000   5.8248  ?   ?    1.7712   0.7942      ?      ? 
1 1 1   20    3   12 o   3.5604   1.1450   19.200   9.2560   19.200   9.2560   0.0000   0.0000   3.5604   1.1450  ?   ?       ?      ? 
1 1 1   20    3   13 o   2.2811   0.6672   3.6919   5.4617  -3.4000   7.8642   10.300   7.5912   1.8146   0.8522   2.7476   1.0268 -0.9329363 1.334340 
1 1 1   20    3   14 o   1.9208   0.5947   2.1454   4.3481  -1.5000   7.8083   3.7839   5.2349   1.8545   0.8637   1.9872   0.8178 -0.1326717 1.189460 
1 1 1   20    3   15 o   2.1043   0.8124   5.3334   4.8477   0.0000   0.0000   5.3334   4.8477  ?   ?    2.1043   0.8124      ?      ? 
1 1 1   20    4    0 o   2.0006   0.6962   18.841   4.2926   12.500   7.4493   21.993   5.2522   4.0012   1.2507   0.0000   0.6118 -0.000000 0.000000 
1 1 1   20    4    1 o   2.9794   0.4791   9.7671   2.8957   12.680   4.0023   6.5670   4.1949   3.4919   0.5731   2.4670   0.7680 1.024891 0.9582821 
1 1 1   20    4    2 o   2.8249   0.9431   8.7000   6.2531   0.0000   0.0000   8.7000   6.2531  ?   ?    2.8249   0.9431      ?      ? 
1 1 1   20    4    3 o   2.8199   0.6124   8.8742   3.7236   9.2533   4.6542   8.2000   6.2067   2.8812   0.7859   2.7585   0.9395 0.1226795 1.224897 
1 1 1   20    4    4 o   2.6689   0.5832   8.1336   3.4914   9.6661   4.2835   5.1000   6.0266   2.9508   0.7299   2.3870   0.9098 0.5637877 1.166350 
1 1 1   20    4    5 o   4.0856   0.6050   18.972   4.8682   15.500   7.0134   22.200   6.7628   3.6383   0.9526   4.5328   0.7460 -0.8945158 1.209940 
1 1 1   20    4    6 o   2.0876   0.7244   4.4355   3.6956   4.4355   3.6956   0.0000   0.0000   2.0876   0.7244  ?   ?       ?      ? 
1 1 1   20    4    7 o   2.4557   0.5985   6.9285   3.8680   9.3885   4.3532  -2.3000   8.4315   2.8656   0.7506   2.0458   0.9325 0.8197653 1.197098 
1 1 1   20    4    8 o   2.3484   0.6577   4.1076   4.3650   9.2000   7.7768   1.7653   5.2742   2.7891   1.0399   1.9077   0.8055 0.8814372 1.315365 
1 1 1   20    4    9 o   2.7003   0.5078   10.298   3.8135   14.714   4.2214  -9.3000   8.8929   3.6708   0.5750   1.7297   0.8373 1.941086 1.015691 
1 1 1   20    4   10 o   2.7803   0.6420   10.298   4.1156   9.6219   6.1609   10.843   5.5306   2.6867   0.9352   2.8738   0.8798 -0.1871495 1.283959 
1 1 1   20    4   11 o   3.0347   0.6717   13.264   4.5475   9.9000   9.1376   14.372   5.2429   2.6754   1.0883   3.3941   0.7876 -0.7186315 1.343405 
1 1 1   20    4   12 o   2.7667   0.5999   10.020   3.6818   7.8528   6.2343   11.181   4.5624   2.5065   0.9317   3.0269   0.7559 -0.5204260 1.199796 
1 1 1   20    4   13 o   2.9124   0.6431   10.808   4.8968   18.669   6.8515   2.6000   7.0012   3.7616   0.9187   2.0632   0.9001 1.698380 1.286146 
1 1 1   20    4   14 o   1.9135   0.6008   1.7506   4.6082   0.7414   6.8166   2.6000   6.2536   1.8747   0.8482   1.9523   0.8513 -0.7761908E-01 1.201695 
1 1 1   20    5    0 o   2.8803   0.7025   5.8981   4.1176   0.2000   5.9604   11.100   5.6950   1.9900   0.9026   3.7707   1.0767 -0.000000 0.000000 
1 1 1   20    5    1 o   1.8928   0.5648   0.7743   3.7618   2.9028   5.0845  -1.8000   5.5917   2.0587   0.8208   1.7269   0.7760 0.3317344 1.129507 
1 1 1   20    5    2 o   3.8518   0.4026   15.474   3.0895   15.628   4.2062   15.294   4.5526   3.8799   0.5421   3.8237   0.5953 0.5612373E-01 0.8051224 
1 1 1   20    5    3 o   3.1515   0.5710   6.3176   4.0582  -0.4146   4.7685   24.000   7.7282   1.6906   0.7401   4.6124   0.8697 -2.921818 1.141938 
1 1 1   20    5    4 o   2.5469   0.5736   5.2144   3.7191   0.0227   4.8016   13.000   5.8800   1.7289   0.7499   3.3649   0.8680 -1.635963 1.147106 
1 1 1   20    5    5 o   3.1790   0.5712   10.395   3.8698   4.9154   4.9623   18.900   6.1821   2.2555   0.8327   4.1025   0.7820 -1.847063 1.142307 
1 1 1   20    5    6 o   1.3247   0.6405  -7.2979   5.1721  -7.2979   5.1721   0.0000   0.0000   1.3247   0.6405  ?   ?       ?      ? 
1 1 1   20    5    7 o   2.7468   0.6906   8.1165   4.8396   12.600   7.4879   4.9000   6.3422   3.1726   1.0308   2.3209   0.9194 0.8516884 1.381230 
1 1 1   20    5    8 o   3.2915   0.7210   12.597   4.6154   12.597   4.6154   0.0000   0.0000   3.2915   0.7210  ?   ?       ?      ? 
1 1 1   20    5    9 o   2.4426   0.6806   7.0558   4.8557   8.2581   5.7591   4.1000   9.0300   2.5590   0.9032   2.3262   1.0184 0.2327788 1.361211 
1 1 1   20    5   10 o   2.9969   0.6046   11.397   4.4178   3.8115   6.1655   19.400   6.3332   2.0822   0.8746   3.9117   0.8349 -1.829542 1.209152 
1 1 1   20    5   11 o   2.7127   0.7058   8.7255   4.6382   14.300   8.7367   6.5378   5.4732   3.0906   1.1102   2.3347   0.8720 0.7559466 1.411672 
1 1 1   20    5   12 o   2.6330   0.7347   8.8097   5.5271   8.5635   6.7740   9.3000   9.5601   2.5850   0.9692   2.6810   1.1044 -0.9593034E-01 1.469394 
1 1 1   20    5   13 f   1.9724   0.6186   1.6636   4.8514   1.0000   7.2562   2.2000   6.5239   1.9645   0.8832   1.9803   0.8663 -0.1585793E-01 1.237163 
1 1 1   20    6    0 o   3.9945   1.1071   12.600   6.1370   12.600   6.1370   0.0000   0.0000   3.9945   1.1071   3.9945   1.1071 -0.000000 0.000000 
1 1 1   20    6    1 o   3.3865   0.5856   12.201   4.1148   6.6098   5.3634   20.200   6.4154   2.5092   0.8726   4.2639   0.7811 -1.754684 1.171117 
1 1 1   20    6    2 o   3.1680   0.6977   11.965   4.9646   8.6000   8.3569   13.800   6.1716   2.8753   1.0768   3.4607   0.8874 -0.5853765 1.395353 
1 1 1   20    6    3 o   1.8331   0.5815  -0.9784   4.1767  -6.1000   8.2271   0.8000   4.8479   1.8638   0.8741   1.8024   0.7672 0.6133699E-01 1.162980 
1 1 1   20    6    4 o   1.9096   0.7920   1.8043   4.9626   1.8043   4.9626   0.0000   0.0000   1.9096   0.7920  ?   ?       ?      ? 
1 1 1   20    6    5 o   2.9167   0.8342   9.8589   5.1117   9.8589   5.1117   0.0000   0.0000   2.9167   0.8342  ?   ?       ?      ? 
1 1 1   20    6    6 o   2.6446   0.5793   6.7201   3.3027   4.0027   3.9728   12.800   5.9424   2.0240   0.7454   3.2652   0.8870 -1.241268 1.158592 
1 1 1   20    6    7 o   2.3090   0.5781   5.7647   3.6470   8.6327   4.6538   1.2000   5.8712   2.6953   0.8031   1.9227   0.8316 0.7726395 1.156105 
1 1 1   20    6    8 o   2.2926   0.6731   2.3103   4.9178   11.400   8.8129  -1.8000   5.9263   2.8955   1.1010   1.6897   0.7746 1.205711 1.346154 
1 1 1   20    6    9 f   2.9230   0.6407   7.0535   5.0625   24.200   8.4350  -2.6000   6.3291   4.1772   1.0188   1.6689   0.7774 2.508312 1.281497 
1 1 1   20    6   10 f   2.3339   0.5731   6.4359   3.1804   5.4084   3.9948   8.2144   5.2558   2.1429   0.7526   2.5250   0.8645 -0.3821781 1.146260 
1 1 1   20    6   11 o   2.7200   0.6867   4.8724   5.3192   21.100   9.1911  -3.3000   6.5225   3.7722   1.1297   1.6677   0.7809 2.104451 1.373316 
1 1 1   20    6   12 o   2.4796   0.6818   7.6004   4.8510   7.6880   6.6394   7.5000   7.1048   2.4840   0.9529   2.4752   0.9754 0.8821964E-02 1.363661 
1 1 1   20    6   13 f   3.3974   0.5644   13.495   4.3360   26.356   6.8705   4.9813   5.5898   4.6686   0.7358   2.1263   0.8561 2.542297 1.128858 
1 1 1   20    6   14 o   2.7426   0.6937   12.028   5.4521   4.0000   10.209   15.231   6.4486   2.2335   1.0212   3.2517   0.9391 -1.018167 1.387344 
1 1 1   20    7    0 f   4.4015   1.1062   15.600   6.6616   15.600   6.6616   0.0000   0.0000   4.4015   1.1062   4.4015   1.1062 -0.000000 0.000000 
1 1 1   20    7    1 o   2.7719   0.5929   8.6658   3.4444   8.7456   4.1929   8.5000   6.0402   2.7890   0.7396   2.7549   0.9269 0.3411222E-01 1.185829 
1 1 1   20    7    2 o   2.1393   0.5202   4.4234   2.8579   1.7962   4.0863   6.9389   3.9985   1.7823   0.7267   2.4963   0.7446 -0.7139670 1.040432 
1 1 1   20    7    3 o   2.8291   0.5222   8.3192   3.1483   14.215   4.9468   4.3056   4.0816   3.5648   0.7187   2.0934   0.7579 1.471384 1.044436 
1 1 1   20    7    4 o   2.2394   0.7663   5.3597   4.1292   5.3597   4.1292   0.0000   0.0000   2.2394   0.7663  ?   ?       ?      ? 
1 1 1   20    7    5 o   3.0463   0.9050   11.200   5.9157   0.0000   0.0000   11.200   5.9157  ?   ?    3.0463   0.9050      ?      ? 
1 1 1   20    7    6 o   2.6298   0.6420   8.1895   4.2964   10.809   5.7207   4.8000   6.5072   2.9660   0.8919   2.2935   0.9236 0.6724918 1.283954 
1 1 1   20    7    7 o   1.9154   0.8780  -1.5000   7.6128  -1.5000   7.6128   0.0000   0.0000   1.9154   0.8780  ?   ?       ?      ? 
1 1 1   20    7    8 f   3.2343   0.7496   14.742   5.5922   19.100   8.6403   11.600   7.3359   3.5916   1.0997   2.8770   1.0190 0.7145452 1.499190 
1 1 1   20    7    9 o   1.9063   0.6008   0.4702   4.8616  -5.2000   7.9188   3.9000   6.1589   1.7253   0.8232   2.0873   0.8753 -0.3620259 1.201625 
1 1 1   20    7   10 o   3.3691   0.6790   16.573   5.4907   7.4000   8.7195   22.600   7.0681   2.5123   1.0466   4.2259   0.8654 -1.713574 1.358015 
1 1 1   20    7   11 o   2.9462   0.5272   11.316   3.5877   16.000   4.6266   4.2502   5.6822   3.7804   0.6119   2.1121   0.8586 1.668268 1.054342 
1 1 1   20    7   12 o   1.8326   0.5507   2.1057   3.5510   0.9000   5.2439   3.1268   4.8257   1.7548   0.7719   1.9104   0.7856 -0.1556549 1.101362 
1 1 1   20    7   13 o   2.9623   0.5790   10.807   3.2566   9.6870   3.8082   13.856   6.2820   2.8072   0.6845   3.1174   0.9340 -0.3101957 1.157982 
1 1 1   20    8    0 o   3.0955   1.1089   7.3000   6.2010   0.0000   0.0000   7.3000   6.2010   3.0955   1.1089   3.0955   1.1089 -0.000000 0.000000 
1 1 1   20    8    1 f   1.8385   0.5487   1.1553   3.5171   2.7000   4.7612  -0.7000   5.2181   1.9603   0.7898   1.7166   0.7619 0.2436334 1.097360 
1 1 1   20    8    2 o   2.6899   0.5926   8.4419   3.6274   10.300   4.8577   6.1000   5.4537   2.9764   0.7992   2.4034   0.8751 0.5729654 1.185154 
1 1 1   20    8    3 o   2.6002   0.6847   4.8499   3.9319   14.000   9.1344   2.7689   4.3561   3.2930   1.1391   1.9074   0.7599 1.385575 1.369350 
1 1 1   20    8    4 f   2.0450   0.6156   1.1027   4.4221   5.3000   6.9885  -1.7000   5.7107   2.3889   0.9588   1.7011   0.7723 0.6877627 1.231216 
1 1 1   20    8    5 f   2.6945   0.5724   8.9379   3.3402   9.9319   4.1085   7.0000   5.7366   2.9206   0.7102   2.4685   0.8978 0.4520738 1.144722 
1 1 1   20    8    6 o   2.1750   0.6459   1.4833   4.9530   9.3000   7.8440  -3.7000   6.3875   2.7041   1.0362   1.6459   0.7713 1.058265 1.291740 
1 1 1   20    8    7 o   2.9334   0.7211   11.194   5.1224   16.900   8.3874   7.8000   6.4690   3.3785   1.0903   2.4884   0.9440 0.8901176 1.442180 
1 1 1   20    8    9 f   2.9172   0.9427   11.500   6.2681   0.0000   0.0000   11.500   6.2681  ?   ?    2.9172   0.9427      ?      ? 
1 1 1   20    8   10 o   1.8114   0.5497   1.7753   3.2208   1.8344   3.7238   1.6000   6.4170   1.6673   0.6883   1.9555   0.8572 -0.2881751 1.099376 
1 1 1   20    8   11 o   4.5169   0.7341   24.102   6.6314   24.102   6.6314   0.0000   0.0000   4.5169   0.7341  ?   ?       ?      ? 
1 1 1   20    8   12 f   2.0611   0.6742  -1.0577   5.8705  -4.9000   6.9832   8.2000   10.840   1.6099   0.7695   2.5123   1.1073 -0.9023803 1.348452 
1 1 1   20    8   13 o   2.8769   0.6403   11.374   4.1068   8.9033   5.3559   14.900   6.3978   2.5384   0.8726   3.2154   0.9373 -0.6770172 1.280624 
1 1 1   20    9    0 o   1.6814   0.7948  -0.7000   5.0427   0.0000   0.0000  -0.7000   5.0427   1.6814   0.7948   1.6814   0.7948 -0.000000 0.000000 
1 1 1   20    9    1 o   2.4091   0.9380   5.9000   6.5034   5.9000   6.5034   0.0000   0.0000   2.4091   0.9380  ?   ?       ?      ? 
1 1 1   20    9    2 o   2.3703   0.5800   6.2482   3.5513   8.8000   4.7455   3.0000   5.3540   2.7178   0.8112   2.0227   0.8291 0.6950884 1.159975 
1 1 1   20    9    3 o   2.6021   0.4933   7.3478   3.5426   15.068   4.6909  -2.9000   5.4045   3.6400   0.6690   1.5642   0.7251 2.075811 0.9865968 
1 1 1   20    9    4 o   2.0673   0.8600   3.2517   5.8758   3.2517   5.8758   0.0000   0.0000   2.0673   0.8600  ?   ?       ?      ? 
1 1 1   20    9    5 o   2.8057   0.6745   9.2762   3.7384   9.2762   3.7384   0.0000   0.0000   2.8057   0.6745  ?   ?       ?      ? 
1 1 1   20    9    6 o   3.4074   0.5951   12.966   3.7630   20.900   7.1144   9.8837   4.4340   3.9946   0.9107   2.8203   0.7662 1.174205 1.190154 
1 1 1   20    9    7 o   2.9929   0.6760   12.737   4.7983   8.9000   7.4163   15.500   6.2929   2.5791   1.0023   3.4068   0.9074 -0.8276815 1.352014 
1 1 1   20    9    8 o   2.6090   1.0340   8.9000   8.0263   8.9000   8.0263   0.0000   0.0000   2.6090   1.0340  ?   ?       ?      ? 
1 1 1   20    9    9 o   2.1331   0.6916   5.2947   3.3720   5.2947   3.3720   0.0000   0.0000   2.1331   0.6916  ?   ?       ?      ? 
1 1 1   20    9   10 o   2.3407   1.0389   4.1000   9.7060   4.1000   9.7060   0.0000   0.0000   2.3407   1.0389  ?   ?       ?      ? 
1 1 1   20    9   11 o   2.3235   0.9728   6.2000   7.5876   6.2000   7.5876   0.0000   0.0000   2.3235   0.9728  ?   ?       ?      ? 
1 1 1   20    9   12 o   2.1104   0.6329   3.7697   4.6896   0.4820   6.1898   8.2000   7.1853   1.7880   0.8087   2.4328   0.9737 -0.6448114 1.265740 
1 1 1   20   10    0 o   2.1188   0.6538   1.9182   4.0147   2.7000   6.3586   1.4000   5.1772   2.2743   0.9802   1.9633   0.8655 -0.000000 0.000000 
1 1 1   20   10    1 o   2.1581   0.5024   5.1574   3.1255  -2.9000   5.5676   8.8651   3.7768   1.5723   0.7313   2.7439   0.6891 -1.171640 1.004853 
1 1 1   20   10    2 o   2.0862   0.5815   4.1181   3.6356   2.3000   5.0978   6.0000   5.1864   1.8865   0.7940   2.2860   0.8498 -0.3995218 1.163016 
1 1 1   20   10    3 o   2.3784   0.5771   6.2850   3.3754   3.7000   4.3719   10.100   5.3111   1.9532   0.7666   2.8036   0.8628 -0.8503797 1.154172 
1 1 1   20   10    4 o   2.2995   0.5839   6.4194   3.4021   5.6123   5.5639   6.9013   4.2995   2.2290   0.8676   2.3701   0.7816 -0.1411147 1.167793 
1 1 1   20   10    5 o   2.4662   0.6163   7.3922   3.6761   6.1000   4.5914   9.7000   6.1359   2.2487   0.8051   2.6837   0.9333 -0.4350491 1.232594 
1 1 1   20   10    6 f   1.5001   0.4882  -1.4081   3.0684  -0.8431   5.6640  -1.6428   3.6505   1.6842   0.7664   1.3160   0.6050 0.3682261 0.9764165 
1 1 1   20   10    7 o   2.0902   0.5065   4.5463   2.5996   2.5909   3.3627   7.4510   4.0983   1.7129   0.6723   2.4675   0.7577 -0.7545254 1.012951 
1 1 1   20   10    8 f   3.6497   1.0070   18.300   7.5902   18.300   7.5902   0.0000   0.0000   3.6497   1.0070  ?   ?       ?      ? 
1 1 1   20   10    9 o   2.2901   0.6443   5.2332   4.3857   2.8598   5.6289   8.9000   6.9965   1.9728   0.8325   2.6075   0.9835 -0.6346245 1.288549 
1 1 1   20   10   10 o   1.5860   0.6298   2.1097   2.9833   2.1097   2.9833   0.0000   0.0000   1.5860   0.6298  ?   ?       ?      ? 
1 1 1   20   10   11 o   2.6008   0.6588   9.4305   4.2842   8.4396   5.5435   10.900   6.7509   2.4845   0.8852   2.7171   0.9759 -0.2325354 1.317528 
1 1 1   20   11    0 o   3.8479   1.1247   12.600   6.1370   0.0000   0.0000   12.600   6.1370   3.8479   1.1247   3.8479   1.1247 -0.000000 0.000000 
1 1 1   20   11    1 o   2.7948   0.6057   10.144   3.6986   9.5000   5.0339   10.900   5.4525   2.7113   0.8409   2.8784   0.8719 -0.1670334 1.211354 
1 1 1   20   11    3 o   3.1451   0.6404   11.588   3.8914   11.588   3.8914   0.0000   0.0000   3.1451   0.6404  ?   ?       ?      ? 
1 1 1   20   11    5 o   2.4869   0.6291   7.7938   4.0910   9.8288   5.5130   5.3000   6.1029   2.7452   0.8838   2.2286   0.8955 0.5166850 1.258142 
1 1 1   20   11    6 o   2.0741   0.5620   4.6174   3.2625   5.6998   3.8579   1.9000   6.1128   2.2015   0.7408   1.9467   0.8453 0.2548138 1.123939 
1 1 1   20   11    7 o   2.2307   0.8966   5.2000   6.1205   5.2000   6.1205   0.0000   0.0000   2.2307   0.8966  ?   ?       ?      ? 
1 1 1   20   11    8 o   1.9355   0.5251   3.9351   2.7102   4.7209   3.0308   0.8000   6.0542   2.0227   0.6557   1.8484   0.8205 0.1743170 1.050287 
1 1 1   20   11    9 o   2.8432   0.5921   9.2780   3.1064   8.0634   3.4988   13.800   6.7509   2.5813   0.6714   3.1051   0.9756 -0.5237858 1.184276 
1 1 1   20   11   10 o   2.9247   0.5413   11.574   2.9081   12.116   3.2107   9.1000   6.8622   3.3236   0.4830   2.5258   0.9688 0.7977378 1.082572 
1 1 1   20   12    0 o   3.6467   0.9489   11.000   4.7430   0.0000   0.0000   11.000   4.7430   3.6467   0.9489   3.6467   0.9489 -0.000000 0.000000 
1 1 1   20   12    1 o   2.8051   0.9674   10.700   6.5850   10.700   6.5850   0.0000   0.0000   2.8051   0.9674  ?   ?       ?      ? 
1 1 1   20   12    2 o   1.8390   0.8005   1.4000   5.5107   0.0000   0.0000   1.4000   5.5107  ?   ?    1.8390   0.8005      ?      ? 
1 1 1   20   12    3 o   2.1992   0.5719   3.9275   3.3988   0.6000   4.2048   10.200   5.7731   1.6074   0.6995   2.7911   0.9050 -1.183755 1.143802 
1 1 1   20   12    4 f   1.9737   0.7745   3.8000   4.4622   3.8000   4.4622   0.0000   0.0000   1.9737   0.7745  ?   ?       ?      ? 
1 1 1   20   12    6 o   2.5755   0.6305   8.5189   3.9861   7.4274   5.7935   9.5000   5.4930   2.4450   0.9002   2.7060   0.8830 -0.2610085 1.261008 
1 1 1   20   12    7 o   1.8192   0.7973   1.2813   5.5484   1.2813   5.5484   0.0000   0.0000   1.8192   0.7973  ?   ?       ?      ? 
1 1 1   20   12    8 o   1.4131   0.6303  -0.2484   3.6163  -0.2484   3.6163   0.0000   0.0000   1.4131   0.6303  ?   ?       ?      ? 
1 1 1   20   12    9 o   2.3841   0.6200   7.3382   3.5745   7.2000   4.0742   7.8000   7.4491   2.3683   0.7595   2.4000   0.9802 -0.3169727E-01 1.239973 
1 1 1   20   13    0 o   1.9820   0.8869   1.3000   5.5976   0.0000   0.0000   1.3000   5.5976   1.9820   0.8869   1.9820   0.8869 -0.000000 0.000000 
1 1 1   20   13    1 o   1.6389   0.6655   1.9544   3.4092   0.0000   0.0000   1.9544   3.4092  ?   ?    1.6389   0.6655      ?      ? 
1 1 1   20   13    2 o   3.1577   0.9743   13.600   6.7674   13.600   6.7674   0.0000   0.0000   3.1577   0.9743  ?   ?       ?      ? 
1 1 1   20   13    3 o   1.8050   0.4984   2.6854   2.6506   1.0792   3.5536   4.7000   3.9797   1.5557   0.6593   2.0544   0.7477 -0.4987156 0.9968042 
1 1 1   20   13    5 o   1.5970   0.7298  -1.2000   5.2042   0.0000   0.0000  -1.2000   5.2042  ?   ?    1.5970   0.7298      ?      ? 
1 1 1   20   13    6 f   2.1112   0.6083   4.2651   3.9955   2.3000   5.1283   7.3000   6.3733   1.8413   0.7865   2.3811   0.9281 -0.5398004 1.216549 
1 1 1   20   13    7 o   1.6403   0.4920   0.8912   3.0678   3.9000   3.9824  -3.5000   4.8111   1.9019   0.7358   1.3788   0.6533 0.5230961 0.9839298 
1 1 1   20   13    8 o   1.9482   0.5395   4.2784   3.0351   5.4101   3.3895  -0.3000   6.8175   2.0998   0.6941   1.7966   0.8262 0.3031733 1.079079 
1 1 1   20   14    0 f   1.6677   0.7853  -0.2000   4.8827   0.0000   0.0000  -0.2000   4.8827   1.6677   0.7853   1.6677   0.7853 -0.000000 0.000000 
1 1 1   20   14    1 o   2.6023   0.7612   8.4925   4.2132   0.0000   0.0000   8.4925   4.2132  ?   ?    2.6023   0.7612      ?      ? 
1 1 1   20   14    2 o   3.8496   0.5520   16.493   4.2499   0.0000   0.0000   16.493   4.2499  ?   ?    3.8496   0.5520      ?      ? 
1 1 1   20   14    3 o   2.9729   0.5102   10.637   4.2501  -2.5000   6.2860   21.700   5.7685   1.6450   0.7691   4.3008   0.6706 -2.655769 1.020411 
1 1 1   20   14    4 o   1.7972   0.5149   0.3675   3.5583   7.0000   4.7769  -7.9000   5.3333   2.3308   0.8226   1.2636   0.6196 1.067157 1.029874 
1 1 1   20   14    5 o   3.7611   0.7258   17.500   5.2619   17.500   5.2619   0.0000   0.0000   3.7611   0.7258  ?   ?       ?      ? 
1 1 1   20   14    6 f   2.7038   0.8485  10.0000   5.1081  10.0000   5.1081   0.0000   0.0000   2.7038   0.8485  ?   ?       ?      ? 
1 1 1   20   15    0 o   1.7823   0.8037   1.0000   4.6699   1.0000   4.6699   0.0000   0.0000   1.7823   0.8037   1.7823   0.8037 -0.000000 0.000000 
1 1 1   20   15    1 o   2.1769   0.5735   5.7702   3.1846   5.5837   3.8133   6.2000   5.7895   2.1263   0.7360   2.2274   0.8797 -0.1010501 1.146940 
1 1 1   20   15    2 o   1.7734   0.7822   1.4000   5.4195   0.0000   0.0000   1.4000   5.4195  ?   ?    1.7734   0.7822      ?      ? 
1 1 1   20   15    3 o   1.2597   0.6142  -6.6000   5.0242   0.0000   0.0000  -6.6000   5.0242  ?   ?    1.2597   0.6142      ?      ? 
1 1 1   21    0    1 o   2.3126   0.9991   2.2000   6.6377   0.0000   0.0000   2.2000   6.6377   2.3126   0.9991   2.3126   0.9991 -0.000000 0.000000 
1 1 1   21    0    2 o   3.1079   1.1459   7.3000   6.8196   0.0000   0.0000   7.3000   6.8196   3.1079   1.1459   3.1079   1.1459 -0.000000 0.000000 
1 1 1   21    0    3 o   1.8162   0.6120  -0.9379   3.9960  -0.4000   7.1693  -1.1804   4.8129   2.0411   0.9565   1.5914   0.7636 -0.000000 0.000000 
1 1 1   21    0    4 o   2.6373   1.1128   4.0000   7.8811   0.0000   0.0000   4.0000   7.8811   2.6373   1.1128   2.6373   1.1128 -0.000000 0.000000 
1 1 1   21    0    5 o   4.2131   1.2366   14.800   7.4060   0.0000   0.0000   14.800   7.4060   4.2131   1.2366   4.2131   1.2366 -0.000000 0.000000 
1 1 1   21    0    6 o   4.7718   1.2314   19.500   8.0495   0.0000   0.0000   19.500   8.0495   4.7718   1.2314   4.7718   1.2314 -0.000000 0.000000 
1 1 1   21    0    7 o   3.8712   0.9068   13.450   6.2016   7.5000   8.5990   19.900   8.9525   3.0130   1.2114   4.7293   1.3497 -0.000000 0.000000 
1 1 1   21    0    8 o   3.6191   0.9229   11.910   6.0973   10.900   8.2897   13.100   8.9996   3.4754   1.2696   3.7628   1.3397 -0.000000 0.000000 
1 1 1   21    0    9 f   2.6751   0.8047   3.2128   6.2992  -5.2000   8.8631   11.800   8.9544   1.7534   0.9244   3.5968   1.3176 -0.000000 0.000000 
1 1 1   21    0   10 o   2.9993   1.1686   7.4000   7.6247   7.4000   7.6247   0.0000   0.0000   2.9993   1.1686   2.9993   1.1686 -0.000000 0.000000 
1 1 1   21    0   11 o   5.0156   1.3175   22.400   9.0649   0.0000   0.0000   22.400   9.0649   5.0156   1.3175   5.0156   1.3175 -0.000000 0.000000 
1 1 1   21    0   12 o   3.2696   1.2171   9.7000   7.7826   9.7000   7.7826   0.0000   0.0000   3.2696   1.2171   3.2696   1.2171 -0.000000 0.000000 
1 1 1   21    1    0 o   4.9367   1.2320   20.100   8.3221   0.0000   0.0000   20.100   8.3221   4.9367   1.2320   4.9367   1.2320 -0.000000 0.000000 
1 1 1   21    1    1 o   2.2309   0.6724   2.3613   5.2387   3.6000   6.6285   0.3000   8.5505   2.2518   0.9227   2.2099   0.9783 0.4186273E-01 1.344773 
1 1 1   21    1    2 o   2.8732   0.6696   8.4746   5.0729   16.200   7.3105   1.3000   7.0451   3.6404   0.9816   2.1061   0.9110 1.534286 1.339211 
1 1 1   21    1    3 o   1.7337   0.7702  -0.6213   5.3465  -0.6213   5.3465   0.0000   0.0000   1.7337   0.7702  ?   ?       ?      ? 
1 1 1   21    1    4 f   2.2466   0.6604   2.9359   5.1594   6.8000   6.9203  -1.9000   7.7416   2.5331   0.9726   1.9602   0.8935 0.5728835 1.320754 
1 1 1   21    1    5 o   2.3376   0.5763   6.1719   3.3060   6.4513   4.8034   5.9204   4.5572   2.3776   0.8259   2.2977   0.8040 0.7989764E-01 1.152616 
1 1 1   21    1    6 f   4.3233   0.5742   20.421   4.9647   20.421   4.9647   0.0000   0.0000   4.3233   0.5742  ?   ?       ?      ? 
1 1 1   21    1    7 o   2.6490   0.5628   10.061   3.8287   13.060   4.2930  -1.6000   8.4650   3.3404   0.6659   1.9576   0.9075 1.382817 1.125633 
1 1 1   21    1    8 o   3.6282   0.7146   18.248   5.1799   20.000   9.0601   17.397   6.3135   3.6012   1.1300   3.6552   0.8752 -0.5394816E-01 1.429279 
1 1 1   21    1    9 o   1.9694   0.6092   1.1788   4.4645   5.2000   7.2585  -1.2682   5.6622   2.2756   0.9520   1.6633   0.7605 0.6122925 1.218465 
1 1 1   21    1   10 o   1.7205   0.8218  -5.9000   7.9339  -5.9000   7.9339   0.0000   0.0000   1.7205   0.8218  ?   ?       ?      ? 
1 1 1   21    1   11 o   1.9151   0.6149   0.4767   4.6422  -1.4000   9.3342   1.0934   5.3509   2.0361   0.9470   1.7941   0.7847 0.2420087 1.229861 
1 1 1   21    1   12 o   1.8778   0.6020  -2.3000   5.2980   5.9000   7.4925 -10.5000   7.4925   2.2842   0.9621   1.4714   0.7241 0.8128666 1.204093 
1 1 1   21    1   13 o   2.7699   0.6716   11.258   4.4233   11.000   7.6701   11.386   5.4144   2.6718   1.0244   2.8680   0.8689 -0.1962094 1.343293 
1 1 1   21    2    0 o   4.0485   1.2800   13.300   7.7977   0.0000   0.0000   13.300   7.7977   4.0485   1.2800   4.0485   1.2800 -0.000000 0.000000 
1 1 1   21    2    1 o   1.8896   0.8556  -1.8000   6.9509   0.0000   0.0000  -1.8000   6.9509  ?   ?    1.8896   0.8556      ?      ? 
1 1 1   21    2    2 o   2.2150   0.6879   0.6487   5.9962  -3.1000   8.8726   3.8000   8.1350   2.0445   0.9411   2.3855   1.0035 -0.3409810 1.375730 
1 1 1   21    2    3 o   2.9550   0.6877   8.8339   4.3258   6.2438   5.0473   16.000   8.3955   2.3892   0.8453   3.5207   1.0850 -1.131533 1.375404 
1 1 1   21    2    4 o   2.6865   0.6826   6.4273   5.2011  -0.3000   6.9134   15.200   7.8948   1.9501   0.8705   3.4229   1.0517 -1.472802 1.365182 
1 1 1   21    2    5 o   1.9643   0.8941  -1.2000   7.7156  -1.2000   7.7156   0.0000   0.0000   1.9643   0.8941  ?   ?       ?      ? 
1 1 1   21    2    6 o   2.5687   0.6960   7.6080   4.3434   7.5442   4.7945   7.9000   10.256   2.4903   0.8256   2.6471   1.1208 -0.1567843 1.392049 
1 1 1   21    2    7 o   2.3291   0.6481   5.1994   4.3858   2.1714   5.4977   10.500   7.2738   1.8975   0.8125   2.7608   1.0099 -0.8633560 1.296143 
1 1 1   21    2    8 o   1.5529   0.7632 -11.2000   8.2322 -11.2000   8.2322   0.0000   0.0000   1.5529   0.7632  ?   ?       ?      ? 
1 1 1   21    2    9 o   2.0125   0.6320   1.2311   5.1200  -1.0000   7.0643   3.7000   7.4312   1.8471   0.8464   2.1778   0.9388 -0.3307017 1.263989 
1 1 1   21    2   10 o   1.8268   0.5866   0.1542   4.1487  -3.1000   8.8816   1.0624   4.6920   1.9352   0.9078   1.7183   0.7433 0.2168634 1.173273 
1 1 1   21    2   11 o   2.3138   0.7127   2.8031   6.1487   11.000   9.9873  -2.2000   7.8027   2.7724   1.1339   1.8553   0.8639 0.9170258 1.425499 
1 1 1   21    2   12 o   2.1343   0.6430   1.9870   5.0334   10.500   7.9537  -3.7000   6.5008   2.6626   1.0371   1.6060   0.7604 1.056637 1.286022 
1 1 1   21    2   13 o   2.8259   0.7591   12.894   6.2177   17.500   8.6632   8.0000   8.9292   3.2309   1.1098   2.4209   1.0360 0.8099589 1.518262 
1 1 1   21    3    0 o   2.9519   0.7605   6.6654   5.0173  -1.3000   7.9221   12.000   6.4832   2.0448   0.9805   3.8590   1.1629 -0.000000 0.000000 
1 1 1   21    3    1 o   2.3287   0.6085   5.0121   4.1359   8.9317   5.4744  -0.2000   6.3128   2.7578   0.8799   1.8997   0.8408 0.8580625 1.217027 
1 1 1   21    3    2 o   2.4580   0.6184   3.0914   4.0805  -1.8480   4.9184   14.000   7.3091   1.5736   0.7153   3.3423   1.0089 -1.768710 1.236745 
1 1 1   21    3    3 o   2.2172   0.5881   4.4477   3.7413   7.7196   5.2525   1.0779   5.3304   2.5775   0.8644   1.8568   0.7977 0.7207609 1.176209 
1 1 1   21    3    4 o   2.4457   0.7396   6.9434   3.9257   6.9434   3.9257   0.0000   0.0000   2.4457   0.7396  ?   ?       ?      ? 
1 1 1   21    3    5 o   3.6097   0.5808   16.840   3.7762   18.146   4.3713   13.000   7.4967   4.1045   0.5325   3.1149   1.0323 0.9896288 1.161590 
1 1 1   21    3    6 f   2.3887   0.6339   6.6080   4.6669   10.272   5.5353  -2.4000   8.6788   2.8242   0.8827   1.9532   0.9100 0.8710643 1.267799 
1 1 1   21    3    7 o   2.1587   0.6228   4.7023   4.3104   6.1626   5.4656   2.3000   7.0102   2.2806   0.8671   2.0368   0.8943 0.2438338 1.245647 
1 1 1   21    3    8 o   2.5301   0.9045   8.3463   5.7934   0.0000   0.0000   8.3463   5.7934  ?   ?    2.5301   0.9045      ?      ? 
1 1 1   21    3    9 o   2.6140   0.7054   6.2963   4.9846   16.500   9.0834   1.8998   5.9625   3.2990   1.1362   1.9291   0.8362 1.369859 1.410795 
1 1 1   21    3   10 o   1.9337   0.9041  -2.7000   8.6916  -2.7000   8.6916   0.0000   0.0000   1.9337   0.9041  ?   ?       ?      ? 
1 1 1   21    3   11 o   3.5808   0.6652   12.508   4.4405   31.500   9.5138   7.2178   5.0210   4.7642   1.0286   2.3974   0.8437 2.366799 1.330332 
1 1 1   21    3   12 o   2.2040   0.6213   5.2453   4.7330  -3.6000   8.3050   9.5000   5.7600   1.7929   0.8520   2.6151   0.9046 -0.8221791 1.242647 
1 1 1   21    4    0 f   3.6280   0.7379   11.796   4.2523   7.3000   7.2131   14.190   5.2644   3.0899   1.1635   4.1661   0.9079 -0.000000 0.000000 
1 1 1   21    4    1 o   1.7112   0.5237   0.3061   3.3748  -6.8000   6.7515   2.6732   3.8966   1.5879   0.7584   1.8344   0.7226 -0.2465019 1.047491 
1 1 1   21    4    2 o   2.5899   0.7095   6.2500   5.6208   11.900   7.9490   0.6000   7.9490   3.0593   1.0624   2.1204   0.9407 0.9388387 1.419035 
1 1 1   21    4    3 f   2.2252   0.6450   3.8367   4.7420   0.3000   7.3152   6.4000   6.2277   2.0201   0.8990   2.4303   0.9252 -0.4102123 1.290022 
1 1 1   21    4    4 o   3.1802   0.6523   12.627   4.5183   8.9000   6.1496   17.000   6.6606   2.6833   0.9343   3.6770   0.9105 -0.9936752 1.304579 
1 1 1   21    4    5 o   2.1723   0.6344   3.1697   4.9093  -3.3000   7.5541   7.9000   6.4593   1.8058   0.8439   2.5387   0.9475 -0.7329037 1.268800 
1 1 1   21    4    7 o   3.1307   0.5298   14.460   3.8023   19.094   4.5233   3.3000   7.0199   4.1592   0.5438   2.1022   0.9093 2.056947 1.059504 
1 1 1   21    4    8 o   1.8443   0.5562   1.2439   3.8057   4.7688   5.3600  -2.3399   5.4046   2.1283   0.8445   1.5603   0.7240 0.5679921 1.112351 
1 1 1   21    4    9 o   3.4042   0.7949   16.408   6.2507   12.200   8.0008   23.000   10.014   2.9360   1.0614   3.8723   1.1835 -0.9363124 1.589747 
1 1 1   21    4   10 o   2.6348   0.6264   8.1076   3.6143   6.6693   4.2770   11.700   6.7597   2.3451   0.7799   2.9245   0.9806 -0.5793817 1.252888 
1 1 1   21    4   11 o   2.9389   0.8117   11.120   4.9289   11.120   4.9289   0.0000   0.0000   2.9389   0.8117  ?   ?       ?      ? 
1 1 1   21    4   12 f   1.9364   0.5340   2.3389   3.7282  -6.6522   5.9552   8.1340   4.7810   1.3984   0.6788   2.4745   0.8246 -1.076117 1.068089 
1 1 1   21    5    1 o   1.7004   0.5244  -0.2340   3.5378   2.5494   4.5917  -4.3000   5.5498   1.8889   0.7703   1.5118   0.7118 0.3770474 1.048815 
1 1 1   21    5    2 o   3.0189   1.0080   11.800   7.1424   11.800   7.1424   0.0000   0.0000   3.0189   1.0080  ?   ?       ?      ? 
1 1 1   21    5    3 o   2.3976   0.5916   5.2558   3.6100   1.7048   4.5085   11.600   6.0261   1.7775   0.7473   3.0177   0.9172 -1.240234 1.183129 
1 1 1   21    5    4 o   1.7238   0.7596   0.3592   5.0967   0.3592   5.0967   0.0000   0.0000   1.7238   0.7596  ?   ?       ?      ? 
1 1 1   21    5    5 o   2.8326   0.7057   11.229   5.1199   8.1000   8.5173   13.000   6.4066   2.5608   1.0472   3.1043   0.9462 -0.5435202 1.411400 
1 1 1   21    5    6 o   2.4127   0.9014   7.3000   5.8502   7.3000   5.8502   0.0000   0.0000   2.4127   0.9014  ?   ?       ?      ? 
1 1 1   21    5    7 o   2.1136   0.8132   4.9553   4.8438   4.9553   4.8438   0.0000   0.0000   2.1136   0.8132  ?   ?       ?      ? 
1 1 1   21    5    8 o   1.9829   0.8961   0.4000   7.5835   0.4000   7.5835   0.0000   0.0000   1.9829   0.8961  ?   ?       ?      ? 
1 1 1   21    5    9 o   2.3795   0.8494   6.8718   5.1063   0.0000   0.0000   6.8718   5.1063  ?   ?    2.3795   0.8494      ?      ? 
1 1 1   21    5   10 o   2.7173   0.6125   9.5043   3.7143   10.300   5.7526   8.9355   4.8640   2.7871   0.9033   2.6475   0.8275 0.1395931 1.225055 
1 1 1   21    5   11 o   2.0199   0.9514  -1.5000   9.9324   0.0000   0.0000  -1.5000   9.9324  ?   ?    2.0199   0.9514      ?      ? 
1 1 1   21    5   12 o   4.1611   0.5322   19.403   4.4289   19.403   4.4289   0.0000   0.0000   4.1611   0.5322  ?   ?       ?      ? 
1 1 1   21    6    0 o   2.5196   0.7702   3.6040   5.5979   4.8000   7.5003   2.1000   8.4109   2.6581   1.1023   2.3811   1.0761 -0.000000 0.000000 
1 1 1   21    6    1 f   2.1974   0.7925   5.3915   4.4570   5.3915   4.4570   0.0000   0.0000   2.1974   0.7925  ?   ?       ?      ? 
1 1 1   21    6    2 o   2.4510   0.9581   6.9000   6.8058   6.9000   6.8058   0.0000   0.0000   2.4510   0.9581  ?   ?       ?      ? 
1 1 1   21    6    3 o   2.5146   0.5774   7.9034   3.8545   11.834   4.8684   1.3000   6.3100   3.1012   0.7844   1.9280   0.8475 1.173134 1.154776 
1 1 1   21    6    4 o   3.4692   0.7145   14.390   4.7922   14.390   4.7922   0.0000   0.0000   3.4692   0.7145  ?   ?       ?      ? 
1 1 1   21    6    5 o   2.9514   0.6321   11.577   4.1397   14.222   5.8930   9.0000   5.8164   3.2910   0.8788   2.6117   0.9087 0.6793454 1.264102 
1 1 1   21    6    6 o   2.2785   0.6151   6.2211   4.0072   7.7702   4.9572   3.3000   6.8070   2.4705   0.8397   2.0864   0.8990 0.3840923 1.230103 
1 1 1   21    6    7 o   1.9780   0.8539   2.3519   6.1650   2.3519   6.1650   0.0000   0.0000   1.9780   0.8539  ?   ?       ?      ? 
1 1 1   21    6    8 o   2.8955   0.6268   10.874   3.8004   11.054   4.4643   10.400   7.2434   3.0176   0.7443   2.7733   1.0088 0.2443101 1.253645 
1 1 1   21    6    9 f   3.0786   0.7345   13.734   5.6490   9.3000   8.6734   17.000   7.4444   2.6592   1.0679   3.4980   1.0086 -0.8387525 1.468908 
1 1 1   21    6   10 o   2.6201   0.5625   9.1354   3.4076   11.309   4.3154   5.5359   5.5537   3.0404   0.7207   2.1998   0.8638 0.8406262 1.124983 
1 1 1   21    6   11 o   2.0351   0.6165   3.6867   4.4858   2.9367   6.6883   4.3000   6.0478   2.0023   0.8765   2.0679   0.8673 -0.6555200E-01 1.233070 
1 1 1   21    7    0 o   3.1502   1.1174   8.3000   6.2384   0.0000   0.0000   8.3000   6.2384   3.1502   1.1174   3.1502   1.1174 -0.000000 0.000000 
1 1 1   21    7    1 o   2.5110   0.8814   7.9691   5.4787   7.9691   5.4787   0.0000   0.0000   2.5110   0.8814  ?   ?       ?      ? 
1 1 1   21    7    2 o   2.2401   0.5637   5.4953   3.3087   2.7896   4.4621   8.8000   4.9314   1.8515   0.7577   2.6286   0.8348 -0.7770578 1.127346 
1 1 1   21    7    3 o   2.1438   0.5747   5.1178   3.6754   7.4814   4.4174  -0.2000   6.6258   2.4491   0.7914   1.8385   0.8336 0.6106448 1.149435 
1 1 1   21    7    4 o   2.2354   0.6311   5.6217   4.0935   3.5000   8.1064   6.3480   4.7427   2.1881   0.9612   2.2827   0.8182 -0.9459066E-01 1.262264 
1 1 1   21    7    5 o   2.6158   0.8374   8.8124   4.9552   8.8124   4.9552   0.0000   0.0000   2.6158   0.8374  ?   ?       ?      ? 
1 1 1   21    7    6 o   2.1135   0.8939   3.7000   6.5120   0.0000   0.0000   3.7000   6.5120  ?   ?    2.1135   0.8939      ?      ? 
1 1 1   21    7    7 o   2.5976   0.7454   8.2195   4.0750   8.2195   4.0750   0.0000   0.0000   2.5976   0.7454  ?   ?       ?      ? 
1 1 1   21    7    8 o   2.7691   0.7152   8.7179   5.2027   17.000   8.6956   4.1000   6.4931   3.3844   1.1114   2.1538   0.9007 1.230596 1.430489 
1 1 1   21    7    9 o   3.9794   0.9550   21.400   7.5041   0.0000   0.0000   21.400   7.5041  ?   ?    3.9794   0.9550      ?      ? 
1 1 1   21    7   10 o   2.2849   0.6638   6.2427   4.8940   7.2500   6.7129   5.1000   7.1501   2.3689   0.9435   2.2008   0.9341 0.1680801 1.327658 
1 1 1   21    7   11 o   2.1292   0.6264   4.8198   4.5796   7.3242   6.0659   1.5000   6.9838   2.3411   0.9074   1.9173   0.8638 0.4238065 1.252828 
1 1 1   21    8    1 o   1.8368   0.5726   0.8259   4.2179  -2.4000   6.4779   3.2000   5.5573   1.6919   0.7876   1.9816   0.8313 -0.2896566 1.145103 
1 1 1   21    8    2 o   3.7649   0.9890   19.700   7.5431   19.700   7.5431   0.0000   0.0000   3.7649   0.9890  ?   ?       ?      ? 
1 1 1   21    8    3 o   2.5355   0.6908   8.3930   5.1124   5.3000   7.8215   10.700   6.7551   2.2949   0.9756   2.7760   0.9784 -0.4811053 1.381651 
1 1 1   21    8    4 o   1.9459   0.7927   3.3680   4.8566   3.3680   4.8566   0.0000   0.0000   1.9459   0.7927  ?   ?       ?      ? 
1 1 1   21    8    5 o   1.4767   0.6394   0.4464   3.4787   0.4464   3.4787   0.0000   0.0000   1.4767   0.6394  ?   ?       ?      ? 
1 1 1   21    8    6 o   2.7727   0.7184   8.1122   5.0600   17.900   9.1497   3.8000   6.0732   3.4451   1.1404   2.1003   0.8741 1.344799 1.436853 
1 1 1   21    8    7 o   2.2171   0.6291   4.9511   4.2185   6.6575   6.4860   3.7000   5.5536   2.3855   0.9345   2.0487   0.8426 0.3368311 1.258295 
1 1 1   21    8    8 o   2.1839   0.5222   5.6116   3.2493   8.9512   3.9390  -1.5000   5.7482   2.7117   0.7158   1.6560   0.7605 1.055740 1.044387 
1 1 1   21    8    9 o   4.5978   0.6209   26.740   5.5324   35.400   8.6735   20.800   7.1835   5.3002   0.8182   3.8954   0.9341 1.404781 1.241800 
1 1 1   21    8   10 o   1.9347   0.5939   1.2404   4.3928  -3.0041   5.7685   7.1000   6.7776   1.5376   0.7245   2.3317   0.9413 -0.7940772 1.187828 
1 1 1   21    9    0 o   3.8684   1.1974   12.900   6.8308   12.900   6.8308   0.0000   0.0000   3.8684   1.1974   3.8684   1.1974 -0.000000 0.000000 
1 1 1   21    9    1 o   2.1222   0.5895   4.6206   3.7146   6.4000   5.2980   2.9000   5.2096   2.3106   0.8589   1.9337   0.8075 0.3768734 1.178912 
1 1 1   21    9    3 o   2.7973   0.5397   10.448   3.4217   13.724   4.2871   4.7000   5.6795   3.4419   0.6465   2.1527   0.8643 1.289230 1.079325 
1 1 1   21    9    4 o   1.7620   0.5189   1.1174   3.0137  -1.0103   3.7855   4.8000   4.9802   1.3994   0.6327   2.1246   0.8226 -0.7252272 1.037768 
1 1 1   21    9    5 o   3.3068   1.1638   16.800   9.5547   16.800   9.5547   0.0000   0.0000   3.3068   1.1638  ?   ?       ?      ? 
1 1 1   21    9    6 o   3.0905   0.9065   12.600   5.9681   0.0000   0.0000   12.600   5.9681  ?   ?    3.0905   0.9065      ?      ? 
1 1 1   21    9    8 o   2.6871   1.0871   10.900   9.0616   10.900   9.0616   0.0000   0.0000   2.6871   1.0871  ?   ?       ?      ? 
1 1 1   21    9    9 o   1.8534   0.5812   0.5858   4.6212  -5.8000   7.2777   4.9000   5.9819   1.5946   0.7683   2.1123   0.8723 -0.5177457 1.162361 
1 1 1   21   10    0 o   1.6854   0.5625  -0.4911   3.6432  -6.3000   6.4748   2.2000   4.4070   1.3778   0.7524   1.9931   0.8363 -0.000000 0.000000 
1 1 1   21   10    1 o   3.6539   0.6182   18.175   4.7748   10.900   7.4703   23.200   6.2085   2.8206   1.0247   4.4873   0.6918 -1.666628 1.236338 
1 1 1   21   10    2 o   2.0703   0.7875   4.5696   4.5098   0.0000   0.0000   4.5696   4.5098  ?   ?    2.0703   0.7875      ?      ? 
1 1 1   21   10    3 o   1.7961   0.5520   1.2791   3.6325   1.8000   4.5841   0.4000   5.9549   1.7723   0.7498   1.8199   0.8104 -0.4763651E-01 1.104091 
1 1 1   21   10    4 o   2.2364   0.5553   6.0834   3.2455   7.7396   3.8478   2.0000   6.0419   2.5286   0.7240   1.9441   0.8423 0.5845441 1.110647 
1 1 1   21   10    5 o   2.0349   0.5291   4.6071   2.8269   4.7351   3.8486   4.4570   4.1661   2.0463   0.7366   2.0236   0.7598 0.2268577E-01 1.058257 
1 1 1   21   10    6 o   2.3997   0.5122   7.7825   3.1016   10.455   3.6472   0.8000   5.8951   2.9849   0.6307   1.8146   0.8073 1.170307 1.024483 
1 1 1   21   10    7 o   2.1560   0.7224   5.6815   3.6690   5.6815   3.6690   0.0000   0.0000   2.1560   0.7224  ?   ?       ?      ? 
1 1 1   21   10    8 o   2.8307   0.7571   12.014   5.7250   17.600   9.4735   8.8000   7.1855   3.1742   1.1538   2.4872   0.9807 0.6869740 1.514274 
1 1 1   21   11    1 o   1.5143   0.4829  -0.7995   3.0846  -1.2437   4.1988  -0.2787   4.5466   1.4494   0.6597   1.5792   0.7053 -0.1298050 0.9657415 
1 1 1   21   11    2 o   2.5186   0.8230   8.0055   4.7711   0.0000   0.0000   8.0055   4.7711  ?   ?    2.5186   0.8230      ?      ? 
1 1 1   21   11    3 o   1.7646   0.5411   1.1794   3.3029   0.3853   3.9930   2.9000   5.8774   1.5456   0.6769   1.9836   0.8445 -0.4380018 1.082289 
1 1 1   21   11    4 o   2.5838   0.6108   8.8923   3.7974   10.300   4.9608   6.9000   5.9015   2.8154   0.8267   2.3522   0.8994 0.4631493 1.221597 
1 1 1   21   11    5 o   2.5871   0.6865   9.2768   4.7380   10.300   7.5093   8.6000   6.1072   2.6602   1.0151   2.5140   0.9245 0.1462848 1.373001 
1 1 1   21   11    6 o   2.8608   1.0185   12.500   7.3380   0.0000   0.0000   12.500   7.3380  ?   ?    2.8608   1.0185      ?      ? 
1 1 1   21   11    7 o   1.9976   0.6344   2.5085   4.8821   0.7000   9.8342   3.1000   5.6241   2.0683   0.9653   1.9269   0.8234 0.1414300 1.268754 
1 1 1   21   12    0 o   3.6685   0.7532   12.712   4.2659   9.4000   7.4933   14.300   5.1889   3.2353   1.1982   4.1016   0.9131 -0.000000 0.000000 
1 1 1   21   12    1 o   2.3529   0.9011   7.1000   5.9298   0.0000   0.0000   7.1000   5.9298  ?   ?    2.3529   0.9011      ?      ? 
1 1 1   21   12    2 o   2.6804   0.6020   7.6878   4.1194   17.700   6.6326   1.4000   5.2561   3.5875   0.9200   1.7734   0.7766 1.814162 1.203977 
1 1 1   21   12    3 o   2.7430   0.6320   10.405   3.9772   9.7000   5.4628   11.200   5.8018   2.6574   0.8813   2.8286   0.9062 -0.1712768 1.264052 
1 1 1   21   12    4 o   2.6228   0.5509   9.6193   3.5927   13.249   4.4950   3.2000   5.9780   3.2767   0.7067   1.9689   0.8453 1.307803 1.101781 
1 1 1   21   12    5 o   2.5635   0.5097   8.3010   2.7176   7.9404   3.7102   8.7184   3.9917   2.5122   0.7080   2.6149   0.7335 -0.1027842 1.019474 
1 1 1   21   13    1 o   2.6555   0.7034   10.498   5.0813   8.5000   7.0171   12.700   7.3679   2.4537   0.9686   2.8574   1.0202 -0.4037793 1.406796 
1 1 1   21   13    2 o   1.6694   0.7463   0.5000   5.1023   0.5000   5.1023   0.0000   0.0000   1.6694   0.7463  ?   ?       ?      ? 
1 1 1   22    0    1 o   2.5130   1.0573   4.4000   7.0787   0.0000   0.0000   4.4000   7.0787   2.5130   1.0573   2.5130   1.0573 -0.000000 0.000000 
1 1 1   22    0    2 o   1.9789   0.9781  -1.4000   8.4516   0.0000   0.0000  -1.4000   8.4516   1.9789   0.9781   1.9789   0.9781 -0.000000 0.000000 
1 1 1   22    0    3 o   3.4630   0.7896   9.9101   5.7326  -0.3000   7.8943   21.300   8.3380   2.0234   0.9743   4.9025   1.2429 -0.000000 0.000000 
1 1 1   22    0    4 o   3.7202   1.3491   12.800   9.2860   12.800   9.2860   0.0000   0.0000   3.7202   1.3491   3.7202   1.3491 -0.000000 0.000000 
1 1 1   22    0    5 o   3.1375   1.2235   8.4000   8.3699   0.0000   0.0000   8.4000   8.3699   3.1375   1.2235   3.1375   1.2235 -0.000000 0.000000 
1 1 1   22    0    6 o   3.1380   0.8149   7.3746   4.3828   10.900   8.5248   6.1079   5.1099   3.5086   1.2855   2.7674   1.0018 -0.000000 0.000000 
1 1 1   22    0    7 o   4.8441   0.9726   20.021   6.5448   15.800   8.2689   27.100   10.708   4.2313   1.3176   5.4568   1.4309 -0.000000 0.000000 
1 1 1   22    0    8 o   3.2880   0.8679   8.5080   5.8402   3.3000   7.6038   16.000   9.1200   2.4013   1.0537   4.1747   1.3795 -0.000000 0.000000 
1 1 1   22    0    9 o   2.8778   1.1694   7.1000   8.1538   7.1000   8.1538   0.0000   0.0000   2.8778   1.1694   2.8778   1.1694 -0.000000 0.000000 
1 1 1   22    0   10 o   2.9023   1.2081   7.6000   9.0681   7.6000   9.0681   0.0000   0.0000   2.9023   1.2081   2.9023   1.2081 -0.000000 0.000000 
1 1 1   22    1    1 o   4.0108   0.6427   21.738   4.8535   19.300   8.6965   22.840   5.8491   3.5680   1.1050   4.4535   0.6567 -0.8854392 1.285426 
1 1 1   22    1    2 o   2.0327   0.5905   3.7295   3.7226   3.1258   4.6500   4.8070   6.2121   1.8952   0.7743   2.1702   0.8917 -0.2750417 1.180959 
1 1 1   22    1    3 o   3.5275   0.8461   15.983   5.8922   0.0000   0.0000   15.983   5.8922  ?   ?    3.5275   0.8461      ?      ? 
1 1 1   22    1    4 o   2.2832   0.6463   5.8693   4.4419   3.1000   8.2065   7.0168   5.2827   2.1833   0.9628   2.3831   0.8623 -0.1997793 1.292526 
1 1 1   22    1    5 o   2.5089   0.6011   7.8549   3.5322   7.8576   5.8147   7.8534   4.4466   2.4991   0.9046   2.5187   0.7918 -0.1960564E-01 1.202209 
1 1 1   22    1    6 o   2.2011   0.8365   5.4090   5.0856   5.4090   5.0856   0.0000   0.0000   2.2011   0.8365  ?   ?       ?      ? 
1 1 1   22    1    7 o   2.3595   0.6254   6.8081   3.9734   8.1182   4.4822   2.0000   8.5868   2.5585   0.7935   2.1606   0.9669 0.3978460 1.250766 
1 1 1   22    1    8 o   2.0424   0.6463   1.6692   5.3575   2.5000   6.7911   0.3000   8.7183   2.0308   0.8862   2.0541   0.9409 -0.2337837E-01 1.292531 
1 1 1   22    1    9 o   2.3227   0.6174   6.2530   4.1817   10.658   5.9663   2.0000   5.8627   2.7633   0.9212   1.8821   0.8223 0.8811758 1.234854 
1 1 1   22    1   10 f   2.4701   0.6303   8.4068   4.0198   7.3380   5.8622   9.3554   5.5226   2.3470   0.8966   2.5932   0.8862 -0.2462146 1.260681 
1 1 1   22    2    0 o   3.3268   1.2670  10.0000   8.6813   0.0000   0.0000  10.0000   8.6813   3.3268   1.2670   3.3268   1.2670 -0.000000 0.000000 
1 1 1   22    2    1 o   3.3086   0.7566   15.900   5.9213   10.700   7.9719   22.300   8.8437   2.7416   1.0460   3.8757   1.0934 -1.134129 1.513158 
1 1 1   22    2    2 o   3.4166   1.1051   17.800   8.6127   0.0000   0.0000   17.800   8.6127  ?   ?    3.4166   1.1051      ?      ? 
1 1 1   22    2    3 f   2.1622   0.9625   2.7000   8.3891   2.7000   8.3891   0.0000   0.0000   2.1622   0.9625  ?   ?       ?      ? 
1 1 1   22    2    4 o   3.1372   0.6461   8.6174   3.7553   4.9762   4.1661   24.400   8.6734   2.0966   0.7647   4.1777   1.0416 -2.081160 1.292185 
1 1 1   22    2    5 f   2.2666   0.6987   3.4142   6.2168   7.2000   8.0159  -2.3000   9.8480   2.4830   1.0157   2.0501   0.9598 0.4328492 1.397495 
1 1 1   22    2    6 o   2.2512   0.9081   5.3000   6.3027   5.3000   6.3027   0.0000   0.0000   2.2512   0.9081  ?   ?       ?      ? 
1 1 1   22    2    7 o   2.2713   0.6524   2.8751   4.3164  -0.5155   5.0477   12.100   8.3260   1.6362   0.7360   2.9064   1.0775 -1.270198 1.304871 
1 1 1   22    2    8 o   1.7285   0.7592   0.8532   5.0544   0.8532   5.0544   0.0000   0.0000   1.7285   0.7592  ?   ?       ?      ? 
1 1 1   22    2    9 o   1.8349   0.5377   2.0246   3.3206  -0.6643   4.3830   5.6471   5.0874   1.5000   0.6793   2.1697   0.8337 -0.6697823 1.075415 
1 1 1   22    2   10 o   1.4861   0.6907  -1.9321   4.9520   0.0000   0.0000  -1.9321   4.9520  ?   ?    1.4861   0.6907      ?      ? 
1 1 1   22    3    0 o   3.3317   0.8601   9.9813   5.5857   6.8000   8.2285   12.700   7.6068   2.8809   1.1728   3.7825   1.2584 -0.000000 0.000000 
1 1 1   22    3    1 o   2.2368   0.6154   4.8699   3.5927   3.3432   4.2046   9.0000   6.9156   1.8813   0.7475   2.5923   0.9778 -0.7110351 1.230788 
1 1 1   22    3    2 o   2.2716   0.5642   5.3574   3.2282   2.6504   4.0790   9.8954   5.2813   1.7907   0.7276   2.7526   0.8626 -0.9619209 1.128485 
1 1 1   22    3    3 o   3.2852   1.1583   16.900   9.4686   16.900   9.4686   0.0000   0.0000   3.2852   1.1583  ?   ?       ?      ? 
1 1 1   22    3    4 o   1.8578   0.7980   1.8420   5.3323   1.8420   5.3323   0.0000   0.0000   1.8578   0.7980  ?   ?       ?      ? 
1 1 1   22    3    5 o   2.2190   0.9640   3.6000   7.9598   3.6000   7.9598   0.0000   0.0000   2.2190   0.9640  ?   ?       ?      ? 
1 1 1   22    3    6 o   1.6048   0.7058   0.2661   4.3810   0.2661   4.3810   0.0000   0.0000   1.6048   0.7058  ?   ?       ?      ? 
1 1 1   22    3    7 o   1.6880   0.7986  -4.3000   7.1402   0.0000   0.0000  -4.3000   7.1402  ?   ?    1.6880   0.7986      ?      ? 
1 1 1   22    3    8 o   2.4245   0.6312   6.7826   4.1846   3.1595   5.5321   11.628   6.3977   1.9656   0.8272   2.8835   0.9536 -0.9179344 1.262361 
1 1 1   22    3    9 o   1.5145   0.4977  -2.9560   3.8048  -7.5190   5.6878   0.7398   5.1188   1.3293   0.6493   1.6996   0.7544 -0.3703191 0.9953690 
1 1 1   22    3   10 o   2.6497   0.7374   10.352   5.4233   9.0000   6.5156   13.400   9.7851   2.5078   0.9483   2.7917   1.1296 -0.2838945 1.474894 
1 1 1   22    4    0 o   2.2490   0.7175   1.4296   5.2820   5.5000   7.8110  -2.0000   7.1698   2.7051   1.1234   1.7929   0.8929 -0.000000 0.000000 
1 1 1   22    4    1 o   2.4448   0.6676   7.4527   4.6243   5.7000   7.8923   8.3690   5.7065   2.3427   0.9871   2.5468   0.8991 -0.2041240 1.335159 
1 1 1   22    4    2 f   2.4935   1.0543   7.1000   9.0552   7.1000   9.0552   0.0000   0.0000   2.4935   1.0543  ?   ?       ?      ? 
1 1 1   22    4    3 o   2.2585   0.8506   5.9027   5.2286   5.9027   5.2286   0.0000   0.0000   2.2585   0.8506  ?   ?       ?      ? 
1 1 1   22    4    4 o   2.3063   0.6121   4.7668   3.5684   2.4628   4.2046   10.700   6.7473   1.7963   0.7353   2.8164   0.9788 -1.020189 1.224209 
1 1 1   22    4    5 o   2.0427   0.8704   2.9433   6.2532   2.9433   6.2532   0.0000   0.0000   2.0427   0.8704  ?   ?       ?      ? 
1 1 1   22    4    6 o   2.0271   0.9083   1.1000   7.6065   1.1000   7.6065   0.0000   0.0000   2.0271   0.9083  ?   ?       ?      ? 
1 1 1   22    4    7 o   2.6457   0.6640   9.2261   4.2914   8.9199   5.3140   9.8000   7.2761   2.6180   0.8692   2.6735   1.0040 -0.5548644E-01 1.328034 
1 1 1   22    4    8 o   2.5652   0.6112   8.7326   3.7153   7.8854   5.1091   9.6835   5.4126   2.4532   0.8517   2.6772   0.8767 -0.2240469 1.222323 
1 1 1   22    4    9 o   2.1848   0.6307   4.3457   4.1342   1.7109   4.9918   10.100   7.3770   1.7596   0.7639   2.6101   1.0037 -0.8505280 1.261379 
1 1 1   22    5    0 o   2.7518   0.7382   6.0014   4.2102   4.3000   6.0356   7.6138   5.8758   2.4685   1.0047   3.0352   1.0819 -0.000000 0.000000 
1 1 1   22    5    1 o   3.4806   0.5116   13.345   3.5610   7.2067   4.5278   23.300   5.7656   2.4214   0.8023   4.5398   0.6350 -2.118448 1.023170 
1 1 1   22    5    2 f   3.1959   0.7441   14.575   5.5699   16.900   7.9209   12.300   7.8338   3.4433   1.0527   2.9484   1.0521 0.4948351 1.488262 
1 1 1   22    5    3 o   2.1495   0.6611   3.0423   5.1815   3.6000   8.4022   2.7000   6.5821   2.2480   0.9833   2.0511   0.8839 0.1968904 1.322125 
1 1 1   22    5    4 o   2.1905   0.6203   4.6427   4.3008   7.3230   5.8125   1.4000   6.3932   2.4426   0.9013   1.9384   0.8525 0.5041574 1.240632 
1 1 1   22    5    5 o   1.8274   0.7496   2.5840   4.3799   2.5840   4.3799   0.0000   0.0000   1.8274   0.7496  ?   ?       ?      ? 
1 1 1   22    5    6 o   2.5110   0.6837   8.0564   4.9181   6.1000   7.5477   9.5000   6.4834   2.3574   0.9772   2.6646   0.9564 -0.3071694 1.367332 
1 1 1   22    5    7 o   1.8352   0.8103   1.2305   5.8282   1.2305   5.8282   0.0000   0.0000   1.8352   0.8103  ?   ?       ?      ? 
1 1 1   22    5    8 o   3.1357   0.6714   13.780   4.5774   11.100   6.0389   17.400   7.0179   2.7968   0.9265   3.4746   0.9718 -0.6778185 1.342729 
1 1 1   22    5    9 f   1.6913   0.5645  -2.4859   4.8182  -1.6538   5.9316  -4.1000   8.2609   1.6280   0.7564   1.7546   0.8382 -0.1265875 1.129077 
1 1 1   22    6    0 o   3.0169   0.7813   7.3874   4.3604   8.1000   7.0685   6.9497   5.5401   3.1096   1.1590   2.9242   1.0480 -0.000000 0.000000 
1 1 1   22    6    1 o   2.5880   0.6291   8.6791   4.0785   5.8000   6.6205   10.440   5.1776   2.3132   0.9316   2.8629   0.8457 -0.5497215 1.258168 
1 1 1   22    6    2 o   1.9880   0.5662   2.7967   3.9473   6.6386   4.8028  -5.2000   6.9291   2.3462   0.8252   1.6297   0.7756 0.7164370 1.132442 
1 1 1   22    6    3 o   2.7226   0.5527   8.8792   3.2221   6.3909   4.2757   12.149   4.9016   2.3078   0.7798   3.1374   0.7835 -0.8296392 1.105451 
1 1 1   22    6    4 o   2.2455   0.8007   5.9500   4.5369   5.9500   4.5369   0.0000   0.0000   2.2455   0.8007  ?   ?       ?      ? 
1 1 1   22    6    5 o   2.7678   0.9052   10.155   5.7710   10.155   5.7710   0.0000   0.0000   2.7678   0.9052  ?   ?       ?      ? 
1 1 1   22    6    6 o   2.0601   0.8152   4.4922   4.9812   4.4922   4.9812   0.0000   0.0000   2.0601   0.8152  ?   ?       ?      ? 
1 1 1   22    6    7 o   2.1763   0.6597   4.3120   5.3847  -0.6000   8.5035   7.6000   6.9572   1.9484   0.9054   2.4042   0.9596 -0.4557604 1.319322 
1 1 1   22    6    8 o   1.9680   0.6087   1.1121   4.5707   7.7000   7.3730  -3.0000   5.8251   2.3908   0.9757   1.5451   0.7280 0.8456745 1.217339 
1 1 1   22    7    1 o   2.6914   0.6587   9.3285   4.2118   8.8349   5.2713   10.200   7.0043   2.6314   0.8654   2.7514   0.9933 -0.1200593 1.317389 
1 1 1   22    7    3 o   1.6294   0.7502  -1.8000   5.6435   0.0000   0.0000  -1.8000   5.6435  ?   ?    1.6294   0.7502      ?      ? 
1 1 1   22    7    4 f   2.2891   0.9859   4.9000   8.1803   4.9000   8.1803   0.0000   0.0000   2.2891   0.9859  ?   ?       ?      ? 
1 1 1   22    7    5 o   2.2801   0.6895   3.4188   5.3370   11.600   9.3780  -0.5000   6.4906   2.7699   1.1111   1.7903   0.8169 0.9796512 1.379070 
1 1 1   22    7    6 o   2.6486   0.7339   8.8250   4.0221   8.8250   4.0221   0.0000   0.0000   2.6486   0.7339  ?   ?       ?      ? 
1 1 1   22    7    7 o   1.8879   0.5892   1.5670   4.3798  -0.7043   5.9266   4.3000   6.5010   1.6880   0.7741   2.0878   0.8885 -0.3997984 1.178415 
1 1 1   22    7    8 o   1.5950   0.7463  -2.2417   5.9372  -2.2417   5.9372   0.0000   0.0000   1.5950   0.7463  ?   ?       ?      ? 
1 1 1   22    8    0 o   3.0877   1.0934   8.0000   5.9651   0.0000   0.0000   8.0000   5.9651   3.0877   1.0934   3.0877   1.0934 -0.000000 0.000000 
1 1 1   22    8    1 f   3.0424   0.7900   11.638   4.8494   0.0000   0.0000   11.638   4.8494  ?   ?    3.0424   0.7900      ?      ? 
1 1 1   22    8    2 o   2.7317   0.6731   9.8430   4.1304   10.300   8.9580   9.7196   4.6547   2.6976   1.0846   2.7657   0.7976 -0.6812620E-01 1.346258 
1 1 1   22    8    3 o   2.2633   0.7726   6.2950   4.1969   6.2950   4.1969   0.0000   0.0000   2.2633   0.7726  ?   ?       ?      ? 
1 1 1   22    8    4 o   2.6504   0.9634   9.9028   6.6051   9.9028   6.6051   0.0000   0.0000   2.6504   0.9634  ?   ?       ?      ? 
1 1 1   22    8    5 o   3.2963   0.6291   12.849   3.9958   12.849   3.9958   0.0000   0.0000   3.2963   0.6291  ?   ?       ?      ? 
1 1 1   22    8    7 o   2.8960   1.1322   14.600   9.5055   14.600   9.5055   0.0000   0.0000   2.8960   1.1322  ?   ?       ?      ? 
1 1 1   22    9    1 o   2.6563   0.6711   9.8483   4.5044   8.7000   6.1258   11.200   6.6463   2.5249   0.9263   2.7877   0.9713 -0.2627847 1.342130 
1 1 1   22    9    2 o   1.6125   0.6985   1.0536   4.1550   0.0000   0.0000   1.0536   4.1550  ?   ?    1.6125   0.6985      ?      ? 
1 1 1   22    9    3 o   1.5819   0.4795   0.6875   2.8558   3.1092   3.9176  -2.0587   4.1719   1.8004   0.7196   1.3635   0.6338 0.4369456 0.9589005 
1 1 1   22    9    4 o   1.9377   0.5383   2.9029   3.7644  -7.4000   6.7532   7.5472   4.5341   1.4734   0.7170   2.4020   0.8031 -0.9286257 1.076587 
1 1 1   22    9    5 o   1.5841   0.4812   1.0317   2.8030   2.5783   3.9157  -0.5939   4.0142   1.7294   0.7090   1.4388   0.6509 0.2906605 0.9624901 
1 1 1   22   10    0 f   1.9027   0.9356  -0.8000   7.6361  -0.8000   7.6361   0.0000   0.0000   1.9027   0.9356   1.9027   0.9356 -0.000000 0.000000 
1 1 1   22   10    1 o   2.7811   0.7851   10.123   4.5577   10.123   4.5577   0.0000   0.0000   2.7811   0.7851  ?   ?       ?      ? 
1 1 1   22   10    2 o   2.0705   0.5391   5.1643   2.9264   5.4348   4.3830   4.9467   3.9310   2.1081   0.7817   2.0328   0.7426 0.7534456E-01 1.078180 
1 1 1   22   10    3 o   1.6869   0.5207   1.3614   3.1569   1.2447   3.8523   1.6000   5.5085   1.5787   0.6782   1.7951   0.7904 -0.2164268 1.041471 
1 1 1   23    0    1 o   3.0055   1.1778   7.7000   7.8126   0.0000   0.0000   7.7000   7.8126   3.0055   1.1778   3.0055   1.1778 -0.000000 0.000000 
1 1 1   23    0    3 o   1.7146   0.8882  -3.7000   7.8192   0.0000   0.0000  -3.7000   7.8192   1.7146   0.8882   1.7146   0.8882 -0.000000 0.000000 
1 1 1   23    0    4 o   2.4221   1.0766   3.6000   8.1419   3.6000   8.1419   0.0000   0.0000   2.4221   1.0766   2.4221   1.0766 -0.000000 0.000000 
1 1 1   23    1    0 o   2.7302   1.0383   6.0089   5.8184   0.0000   0.0000   6.0089   5.8184   2.7302   1.0383   2.7302   1.0383 -0.000000 0.000000 
1 1 1   23    1    1 o   2.4734   0.5943   4.7332   4.1993   15.900   6.6879  -2.5346   5.3955   3.4058   0.9473   1.5411   0.7178 1.864688 1.188590 
1 1 1   23    1    2 o   2.8941   0.6296   11.270   3.9938   11.475   5.3175   11.005   6.0491   2.9549   0.8526   2.8333   0.9268 0.1216190 1.259267 
1 1 1   23    1    3 f   1.9529   0.5360   3.5291   3.2318   6.5353   4.4359   0.1285   4.7180   2.2890   0.7937   1.6167   0.7205 0.6723619 1.071991 
1 1 1   23    1    4 o   2.3168   0.9685   6.4000   7.5041   6.4000   7.5041   0.0000   0.0000   2.3168   0.9685  ?   ?       ?      ? 
1 1 1   23    1    5 o   3.5796   0.5825   16.900   4.2965   11.436   6.0223   22.564   6.1315   2.8344   0.9246   4.3248   0.7089 -1.490430 1.165067 
1 1 1   23    1    6 o   1.8791   0.6144  -0.8307   5.6643   3.2000   6.9082  -9.1000   9.8948   2.0243   0.8883   1.7340   0.8490 0.2903388 1.228777 
1 1 1   23    2    0 o   1.8837   0.9170  -0.9000   7.1693   0.0000   0.0000  -0.9000   7.1693   1.8837   0.9170   1.8837   0.9170 -0.000000 0.000000 
1 1 1   23    2    1 o   2.8800   0.6296   11.139   4.0612   13.274   5.7451   9.0074   5.7418   3.1609   0.8776   2.5991   0.9029 0.5618417 1.259147 
1 1 1   23    2    2 o   2.0365   0.6416   1.9973   5.2440   3.4000   7.9151   0.9000   7.0009   2.1493   0.9468   1.9236   0.8659 0.2256441 1.283101 
1 1 1   23    2    3 o   1.9856   0.6073   2.8398   4.4339   2.1000   6.2574   3.5859   6.2838   1.9278   0.8457   2.0435   0.8717 -0.1156576 1.214541 
1 1 1   23    2    4 o   2.2144   0.6634   4.8538   4.8310   8.0000   8.3569   3.2746   5.9205   2.4484   1.0226   1.9804   0.8455 0.4679819 1.326882 
1 1 1   23    2    5 o   1.7779   0.5921  -1.8648   5.0921  -1.1760   6.0706  -3.5000   9.3534   1.6774   0.7744   1.8784   0.8959 -0.2010635 1.184173 
1 1 1   23    2    6 o   2.5712   0.6319   6.1613   4.5198  -0.8602   5.6616   18.500   7.5052   1.6430   0.7546   3.4994   1.0138 -1.856390 1.263813 
1 1 1   23    3    0 o   1.3065   0.7379  -8.3000   6.8925   0.0000   0.0000  -8.3000   6.8925   1.3065   0.7379   1.3065   0.7379 -0.000000 0.000000 
1 1 1   23    3    1 o   2.7877   0.7601   11.654   6.0431   9.5000   8.4589   13.900   8.6363   2.5990   1.0508   2.9765   1.0986 -0.3774829 1.520177 
1 1 1   23    3    2 o   1.9060   0.5859   1.6968   4.4169   4.8847   5.5519  -3.8000   7.2901   2.1155   0.8527   1.6965   0.8039 0.4190599 1.171861 
1 1 1   23    3    3 o   2.7514   0.7416   11.248   5.6179   9.3000   7.3983   13.900   8.6338   2.5603   0.9994   2.9426   1.0959 -0.3823442 1.483214 
1 1 1   23    3    5 o   2.3141   0.6380   6.9230   4.0231   7.2348   4.5956   5.9000   8.3231   2.3516   0.8083   2.2766   0.9874 0.7499695E-01 1.276077 
1 1 1   23    3    6 o   2.3318   0.6868   7.0714   5.3162   6.6000   7.7035   7.5000   7.3456   2.2996   0.9724   2.3639   0.9703 -0.6432796E-01 1.373699 
1 1 1   23    4    0 o   3.6090   0.7851   10.122   4.1758   16.900   7.2697   6.7840   5.1014   4.3681   1.2018   2.8499   1.0105 -0.000000 0.000000 
1 1 1   23    4    1 o   3.4608   0.7168   16.132   4.9408   13.285   5.8893   22.900   9.0792   3.1089   0.8973   3.8127   1.1181 -0.7038035 1.433600 
1 1 1   23    4    2 o   3.2689   1.0377   16.300   7.6210   0.0000   0.0000   16.300   7.6210  ?   ?    3.2689   1.0377      ?      ? 
1 1 1   23    4    3 o   2.2941   0.6891   5.7258   5.7498   9.6000   7.8333   1.2000   8.4665   2.5654   1.0200   2.0228   0.9267 0.5426552 1.378144 
1 1 1   23    4    4 f   3.2011   1.1365   17.500   9.1302   17.500   9.1302   0.0000   0.0000   3.2011   1.1365  ?   ?       ?      ? 
1 1 1   23    4    5 o   2.2168   0.8236   6.2656   4.8707   6.2656   4.8707   0.0000   0.0000   2.2168   0.8236  ?   ?       ?      ? 
1 1 1   23    5    0 f   4.4664   1.2262   17.900   7.5793   0.0000   0.0000   17.900   7.5793   4.4664   1.2262   4.4664   1.2262 -0.000000 0.000000 
1 1 1   23    5    1 o   1.9504   0.5698   3.3419   3.6945   5.6721   5.2960   1.1329   5.1564   2.1681   0.8458   1.7326   0.7637 0.4354924 1.139554 
1 1 1   23    5    2 o   2.5924   0.7489   10.131   6.1699   9.1000   8.8626   11.100   8.5946   2.5145   1.0519   2.6703   1.0663 -0.1557291 1.497863 
1 1 1   23    5    3 o   2.4915   1.0496   8.9000   8.9215   8.9000   8.9215   0.0000   0.0000   2.4915   1.0496  ?   ?       ?      ? 
1 1 1   23    5    4 o   2.6356   0.7310   9.0948   6.0428   18.200   9.1312   2.0000   8.0604   3.2495   1.1381   2.0217   0.9178 1.227771 1.462040 
1 1 1   23    6    0 o   3.2752   1.1658   9.7000   6.8126   0.0000   0.0000   9.7000   6.8126   3.2752   1.1658   3.2752   1.1658 -0.000000 0.000000 
1 1 1   23    6    1 o   2.5933   0.5626   9.3000   3.3812   5.9795   5.6017   11.203   4.2409   2.1978   0.8661   2.9889   0.7183 -0.7910941 1.125255 
1 1 1   23    6    2 o   1.9370   0.6120   0.1449   5.0613  -5.5000   6.8573   6.9000   7.5014   1.5538   0.7479   2.3201   0.9689 -0.7662538 1.224019 
1 1 1   23    6    3 o   1.6259   0.5433  -3.1145   4.5832  -1.8000   7.0019  -4.1000   6.0625   1.7344   0.8111   1.5173   0.7230 0.2170253 1.086583 
#END OF REFLECTIONS
