data_r5l5gsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2016-07-06 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      5l5g 
_cell.length_a      238.3986 
_cell.length_b      238.3986 
_cell.length_c      642.1838 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   120.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97922 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   10.000 
_diffrn_reflns.pdbx_d_res_low    214.061 
_diffrn_reflns.limit_h_max       20 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       11 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       64 
_diffrn_reflns.limit_l_min       -64 
_diffrn_reflns.number            12041 
_diffrn_reflns.pdbx_number_obs   11132 
# 
_entry.id   5l5g 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5l5g 
_symmetry.space_group_name_H-M   "P 32 2 1" 
_symmetry.Int_Tables_number      154 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"          
2 "-Y,  X-Y,  Z+2/3"   
3 "-X+Y,  -X,  Z+1/3"  
4 "Y,  X,  -Z"         
5 "X-Y,  -Y,  -Z+1/3"  
6 "-X,  -X+Y,  -Z+2/3" 
# 
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  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 0  0  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 0  0  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 0  0  12  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 0  0  15  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 0  0  18  o 2.090898  0.4628432 3.384431       1.342446  3.384431       1.342446  0.000000       0.000000  2.090898  0.4628432 2.090898  0.4628432 0.000000       0.000000  
1 1 1 0  0  21  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 0  0  24  o 7.890107  0.3016752 62.56630       4.744699  62.56630       4.744699  0.000000       0.000000  7.890107  0.3016752 7.890107  0.3016752 0.000000       0.000000  
1 1 1 0  0  27  o 5.467496  0.3240876 30.23603       3.515388  30.23603       3.515388  0.000000       0.000000  5.467496  0.3240876 5.467496  0.3240876 0.000000       0.000000  
1 1 1 0  0  30  o 0.000000  0.4139861 11.24278       2.591541  11.24278       2.591541  0.000000       0.000000  0.000000  0.4139861 0.000000  0.4139861 0.000000       0.000000  
1 1 1 0  0  33  o 16.56399  0.3619012 276.3725       11.97614  276.3725       11.97614  0.000000       0.000000  16.56399  0.3619012 16.56399  0.3619012 0.000000       0.000000  
1 1 1 0  0  36  o 14.48802  0.3468729 211.1452       10.03799  211.1452       10.03799  0.000000       0.000000  14.48802  0.3468729 14.48802  0.3468729 0.000000       0.000000  
1 1 1 0  0  39  o 8.906820  0.3308960 79.87524       5.876000  79.87524       5.876000  0.000000       0.000000  8.906820  0.3308960 8.906820  0.3308960 0.000000       0.000000  
1 1 1 0  0  42  o 2.250875  0.7514226 3.679712       2.715671  3.679712       2.715671  0.000000       0.000000  2.250875  0.7514226 2.250875  0.7514226 0.000000       0.000000  
1 1 1 0  0  45  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 0  0  48  o 1.741210  0.7041311 1.585854       2.932247  1.585854       2.932247  0.000000       0.000000  1.741210  0.7041311 1.741210  0.7041311 0.000000       0.000000  
1 1 1 0  0  51  o 0.3593743 0.5181350 15.60618       3.745214  15.60618       3.745214  0.000000       0.000000  0.3593743 0.5181350 0.3593743 0.5181350 0.000000       0.000000  
1 1 1 0  0  54  o 3.871929  0.5384814 12.49106       3.358123  12.49106       3.358123  0.000000       0.000000  3.871929  0.5384814 3.871929  0.5384814 0.000000       0.000000  
1 1 1 0  0  57  o 0.000000  0.4990449 20.22959       4.196064  20.22959       4.196064  0.000000       0.000000  0.000000  0.4990449 0.000000  0.4990449 0.000000       0.000000  
1 1 1 0  0  60  o 5.179382  0.4571090 28.27768       4.650250  28.27768       4.650250  0.000000       0.000000  5.179382  0.4571090 5.179382  0.4571090 0.000000       0.000000  
1 1 1 0  0  63  o 4.798326  0.4542911 24.62115       4.269886  24.62115       4.269886  0.000000       0.000000  4.798326  0.4542911 4.798326  0.4542911 0.000000       0.000000  
1 1 1 1  0  -64 o 2.711771  0.4771082 8.220100       1.840740  6.107729       3.978942  8.795284       2.076280  2.300152  0.8649033 3.123390  0.4030773 0.000000       0.000000  
1 1 1 1  0  -63 o 3.609683  0.3808368 12.10454       2.070431  16.60019       4.097268  10.56293       2.399298  4.143119  0.6346893 3.076246  0.4210893 0.000000       0.000000  
1 1 1 1  0  -62 o 1.580069  0.4778305 1.217007       1.831556  3.973658       3.609353  0.2609831      2.125557  2.019272  0.7966215 1.140865  0.5279035 0.000000       0.000000  
1 1 1 1  0  -61 o 2.331141  0.5519719 4.254706       1.868500  6.688022       3.678762  3.408717       2.169126  2.659479  0.8765116 2.002804  0.6711329 0.000000       0.000000  
1 1 1 1  0  -60 o 2.228046  0.5381933 3.812581       1.757584  5.895527       3.602833  3.162068       2.013416  2.509267  0.8599031 1.946826  0.6474373 0.000000       0.000000  
1 1 1 1  0  -59 o 1.198723  0.4012377 0.1964084      1.650167  -0.8394493     3.390495  0.5179501      1.888999  1.218483  0.6101249 1.178964  0.5212622 0.000000       0.000000  
1 1 1 1  0  -58 o 2.099774  0.5278949 3.337876       1.770991  4.953979       3.498091  2.780883       2.053625  2.348845  0.8355715 1.850703  0.6453775 0.000000       0.000000  
1 1 1 1  0  -57 o 4.701676  0.2584278 22.43854       2.021907  25.79672       4.277693  21.47245       2.294381  4.844400  0.4504614 4.558953  0.2534250 0.000000       0.000000  
1 1 1 1  0  -56 o 1.993048  0.2933456 16.48493       1.956224  16.09660       3.617751  16.64539       2.325526  0.000000  0.5068773 3.986096  0.2954353 0.000000       0.000000  
1 1 1 1  0  -55 o 3.131946  0.4426897 7.972013       1.927412  10.17280       3.193969  6.711592       2.417127  3.433240  0.6392618 2.830652  0.6125692 0.000000       0.000000  
1 1 1 1  0  -54 o 3.627102  0.4797266 11.45774       2.491174  12.36748       3.336000  10.31091       3.745566  3.780657  0.5595297 3.473547  0.7794080 0.000000       0.000000  
1 1 1 1  0  -53 o 2.388239  0.5506101 4.587279       2.077318  3.844724       2.897537  5.372560       2.979730  2.203522  0.7670841 2.572956  0.7901062 0.000000       0.000000  
1 1 1 1  0  -52 o 2.295624  0.4959549 3.442764       1.819615  7.617821       3.235907  1.512117       2.200474  3.043459  0.7766845 1.547788  0.6169654 0.000000       0.000000  
1 1 1 1  0  -51 o 1.733206  0.4706625 2.245400       1.706779  1.160206       3.099233  2.717785       2.044789  1.583808  0.6834880 1.882604  0.6472534 0.000000       0.000000  
1 1 1 1  0  -50 o 2.136736  0.5137479 3.450974       1.707437  4.122484       3.098531  3.158151       2.046124  2.264323  0.7919034 2.009148  0.6547036 0.000000       0.000000  
1 1 1 1  0  -49 f 1.912399  0.4650698 1.712411       1.533821  5.919603       2.988047  0.2072177      1.787258  2.701890  0.7831885 1.122908  0.5017723 0.000000       0.000000  
1 1 1 1  0  -48 o 5.198949  0.2726347 27.61205       2.817027  0.000000       0.000000  27.61205       2.817027  5.198949  0.2726347 5.198949  0.2726347 0.000000       0.000000  
1 1 1 1  0  -47 o 2.330764  0.5983048 4.259008       1.909708  0.000000       0.000000  4.259008       1.909708  2.330764  0.5983048 2.330764  0.5983048 0.000000       0.000000  
1 1 1 1  0  -46 o 0.8950998 0.4584565 -1.388577      2.023996  0.000000       0.000000  -1.388577      2.023996  0.8950998 0.4584565 0.8950998 0.4584565 0.000000       0.000000  
1 1 1 1  0  -45 o 12.15225  0.3358523 150.7102       8.148622  0.000000       0.000000  150.7102       8.148622  12.15225  0.3358523 12.15225  0.3358523 0.000000       0.000000  
1 1 1 1  0  -44 o 7.704958  0.2384270 61.00772       3.653558  60.16130       5.276114  61.78752       5.064221  7.647588  0.3465734 7.762329  0.3275311 0.000000       0.000000  
1 1 1 1  0  -43 o 1.667842  0.2791379 12.78512       1.815655  15.13687       3.213886  11.68269       2.200443  0.000000  0.4445003 3.335684  0.3377740 0.000000       0.000000  
1 1 1 1  0  -42 o 1.112326  0.3666394 -0.1635174     1.397888  -0.6552507     2.496584  0.6105079E-01  1.687157  1.151060  0.5512125 1.073592  0.4835933 0.000000       0.000000  
1 1 1 1  0  -41 o 5.307710  0.2259792 28.63064       2.238521  29.25705       3.897105  28.32219       2.734670  5.332091  0.3695139 5.283329  0.2602418 0.000000       0.000000  
1 1 1 1  0  -40 o 1.813810  0.4619316 2.171668       1.459833  2.779854       2.515342  1.862764       1.792632  1.982971  0.7075603 1.644650  0.5940383 0.000000       0.000000  
1 1 1 1  0  -39 o 5.699241  0.2220393 33.59335       2.352969  31.29733       4.034340  34.77701       2.896663  5.530359  0.3684993 5.868122  0.2478185 0.000000       0.000000  
1 1 1 1  0  -38 o 1.347663  0.3958793 0.2897645      1.290425  2.208198       2.287032  -0.6062484     1.562989  1.806079  0.6643835 0.8892469 0.4306696 0.000000       0.000000  
1 1 1 1  0  -37 o 1.868449  0.2571000 14.65146       1.800970  15.25613       3.080842  14.33757       2.219740  0.000000  0.4165188 3.736898  0.3015190 0.000000       0.000000  
1 1 1 1  0  -36 o 2.124389  0.4426271 3.563598       1.356987  3.008349       2.392599  3.826902       1.647614  2.030007  0.6996335 2.218771  0.5423911 0.000000       0.000000  
1 1 1 1  0  -35 o 6.819026  0.2077411 48.42089       2.634263  44.05493       4.511159  50.67995       3.244988  6.556172  0.3462447 7.081880  0.2296521 0.000000       0.000000  
1 1 1 1  0  -34 o 1.649463  0.3938345 2.216602       1.296983  0.1441766      2.189449  3.337008       1.609841  1.224655  0.5512733 2.074271  0.5626013 0.000000       0.000000  
1 1 1 1  0  -33 o 5.273578  0.2077509 27.77166       2.083901  30.57888       3.560415  26.30887       2.570120  5.459674  0.3287958 5.087481  0.2540376 0.000000       0.000000  
1 1 1 1  0  -32 o 1.534102  0.3875184 1.058725       1.086209  3.350983       1.990335  0.8642837E-01  1.296265  2.105413  0.6456402 0.9627907 0.4287550 0.000000       0.000000  
1 1 1 1  0  -31 o 11.18760  0.1966529 125.0857       4.149812  129.3419       7.214004  122.9807       5.073231  11.31510  0.3193531 11.06010  0.2295715 0.000000       0.000000  
1 1 1 1  0  -30 o 1.740221  0.4391389 2.087413       1.424368  2.847871       1.969990  1.254367       2.061869  1.972873  0.6424394 1.507568  0.5988684 0.000000       0.000000  
1 1 1 1  0  -29 o 1.058097  0.3367641 -0.7124902     1.248436  1.314337       1.723768  -2.948499      1.810536  1.468158  0.5623608 0.6480362 0.3706624 0.000000       0.000000  
1 1 1 1  0  -28 f 3.199561  0.3079235 8.404932       1.595867  8.881270       2.303622  7.965374       2.212903  3.278766  0.4272833 3.120356  0.4435049 0.000000       0.000000  
1 1 1 1  0  -27 o 4.921459  0.2132161 25.51643       1.880704  22.20732       3.357684  27.02922       2.270252  4.661453  0.3653148 5.181465  0.2199761 0.000000       0.000000  
1 1 1 1  0  -26 o 1.140243  0.3357641 -0.1248920     0.8570189 1.876826       1.752619  -0.7539477     0.9824959 1.659360  0.5910814 0.6211256 0.3187048 0.000000       0.000000  
1 1 1 1  0  -25 o 9.735056  0.1911879 94.76160       3.499930  96.30270       6.093611  94.00293       4.275495  9.787597  0.3120106 9.682516  0.2210444 0.000000       0.000000  
1 1 1 1  0  -24 o 11.02883  0.1934647 122.4619       4.024645  120.8055       6.917800  123.3094       4.948261  10.96583  0.3160190 11.09182  0.2232631 0.000000       0.000000  
1 1 1 1  0  -23 o 1.573980  0.4365323 1.859240       0.9537131 0.000000       0.000000  1.859240       0.9537131 1.573980  0.4365323 1.573980  0.4365323 0.000000       0.000000  
1 1 1 1  0  -22 o 1.527277  0.4303109 1.745070       0.9165827 0.000000       0.000000  1.745070       0.9165827 1.527277  0.4303109 1.527277  0.4303109 0.000000       0.000000  
1 1 1 1  0  -21 f 17.75332  0.3642007 316.3734       12.91926  0.000000       0.000000  316.3734       12.91926  17.75332  0.3642007 17.75332  0.3642007 0.000000       0.000000  
1 1 1 1  0  -20 o 12.17213  0.3209388 148.7532       7.800742  0.000000       0.000000  148.7532       7.800742  12.17213  0.3209388 12.17213  0.3209388 0.000000       0.000000  
1 1 1 1  0  -19 o 4.826013  0.2162249 23.68359       2.060379  22.31891       2.977755  24.93704       2.853826  4.687263  0.3211031 4.964762  0.2896648 0.000000       0.000000  
1 1 1 1  0  -18 o 1.442853  0.2587829 2.142025       0.7059959 0.7670494E-01  1.345095  2.927330       0.8294278 0.9879406 0.4383385 1.897766  0.2751975 0.000000       0.000000  
1 1 1 1  0  -17 o 5.480952  0.1819759 30.57052       1.867931  29.38266       3.205418  31.18132       2.298547  5.391516  0.2993754 5.570389  0.2069667 0.000000       0.000000  
1 1 1 1  0  -16 f 9.441471  0.1839706 88.79967       3.286301  91.48267       5.670778  87.44299       4.032461  9.543229  0.2977664 9.339713  0.2161385 0.000000       0.000000  
1 1 1 1  0  -15 o 8.082962  0.2093055 65.51646       3.378489  0.000000       0.000000  65.51646       3.378489  8.082962  0.2093055 8.082962  0.2093055 0.000000       0.000000  
1 1 1 1  0  -14 o 2.165466  0.4136297 3.699242       1.292749  0.000000       0.000000  3.699242       1.292749  2.165466  0.4136297 2.165466  0.4136297 0.000000       0.000000  
1 1 1 1  0  -13 o 15.00073  0.3400859 225.8297       10.19123  0.000000       0.000000  225.8297       10.19123  15.00073  0.3400859 15.00073  0.3400859 0.000000       0.000000  
1 1 1 1  0  -12 o 8.983377  0.3005995 81.10058       5.387093  0.000000       0.000000  81.10058       5.387093  8.983377  0.3005995 8.983377  0.3005995 0.000000       0.000000  
1 1 1 1  0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  8   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  0  10  o 1.603569  0.4269001 1.942299       0.9412463 0.000000       0.000000  1.942299       0.9412463 1.603569  0.4269001 1.603569  0.4269001 0.000000       0.000000  
1 1 1 1  0  11  f 0.000000  0.3089255 7.939515       1.653731  0.000000       0.000000  7.939515       1.653731  0.000000  0.3089255 0.000000  0.3089255 0.000000       0.000000  
1 1 1 1  0  12  o 8.183875  0.2958183 67.34137       4.827529  0.000000       0.000000  67.34137       4.827529  8.183875  0.2958183 8.183875  0.2958183 0.000000       0.000000  
1 1 1 1  0  13  o 19.01201  0.2637920 362.1115       10.02608  0.000000       0.000000  362.1115       10.02608  19.01201  0.2637920 19.01201  0.2637920 0.000000       0.000000  
1 1 1 1  0  14  o 1.910165  0.3177610 2.921301       0.9184217 0.000000       0.000000  2.921301       0.9184217 1.910165  0.3177610 1.910165  0.3177610 0.000000       0.000000  
1 1 1 1  0  15  o 1.104096  0.2916756 0.6371601      0.5680045 1.197407       1.111469  0.4391266      0.6608106 1.327151  0.4713482 0.8810404 0.3436996 0.000000       0.000000  
1 1 1 1  0  16  f 16.04310  0.2120180 256.8500       6.416916  261.7332       11.13267  254.4204       7.852658  16.14999  0.3450201 15.93620  0.2465109 0.000000       0.000000  
1 1 1 1  0  17  o 8.115389  0.1482274 66.04421       2.402098  65.22068       3.393935  66.87081       3.400234  8.064474  0.2107504 8.166304  0.2084940 0.000000       0.000000  
1 1 1 1  0  18  o 1.827728  0.2449588 2.638336       0.6474189 2.701360       0.9054561 2.572410       0.9260690 1.845422  0.3339331 1.810033  0.3584801 0.000000       0.000000  
1 1 1 1  0  19  o 2.253951  0.2337466 3.970037       0.8121723 4.821270       1.349485  3.486611       1.016973  2.432623  0.3475376 2.075279  0.3126779 0.000000       0.000000  
1 1 1 1  0  20  o 12.91417  0.1958039 165.4742       4.796385  172.8293       8.272475  161.7495       5.886879  13.12295  0.3156036 12.70539  0.2318427 0.000000       0.000000  
1 1 1 1  0  21  f 13.33531  0.2319895 178.1741       6.183082  0.000000       0.000000  178.1741       6.183082  13.33531  0.2319895 13.33531  0.2319895 0.000000       0.000000  
1 1 1 1  0  22  o 1.193477  0.4636930 0.8202325      1.195453  0.000000       0.000000  0.8202325      1.195453  1.193477  0.4636930 1.193477  0.4636930 0.000000       0.000000  
1 1 1 1  0  23  o 9.727060  0.2180089 95.08331       4.231522  95.10957       5.984309  95.05707       5.984242  9.728414  0.3082696 9.725708  0.3083527 0.000000       0.000000  
1 1 1 1  0  24  o 18.54528  0.2305829 348.6693       8.011374  355.7933       9.812441  334.4260       13.87455  18.84339  0.2604804 18.24716  0.3805573 0.000000       0.000000  
1 1 1 1  0  25  o 6.081895  0.1895652 37.84523       2.151584  39.01458       2.645149  35.55874       3.698822  6.232062  0.2127833 5.931727  0.3137884 0.000000       0.000000  
1 1 1 1  0  26  o 2.307109  0.3401990 4.430048       1.081609  5.124963       1.388759  3.358627       1.724411  2.501492  0.3431163 2.112726  0.5875479 0.000000       0.000000  
1 1 1 1  0  27  o 4.435761  0.2423591 19.88416       2.135425  19.88416       2.135425  0.000000       0.000000  4.435761  0.2423591 4.435761  0.2423591 0.000000       0.000000  
1 1 1 1  0  28  o 1.046704  0.4471918 0.3232370      1.302363  0.3232370      1.302363  0.000000       0.000000  1.046704  0.4471918 1.046704  0.4471918 0.000000       0.000000  
1 1 1 1  0  29  o 2.981208  0.2936682 9.175371       1.711979  9.175371       1.711979  0.000000       0.000000  2.981208  0.2936682 2.981208  0.2936682 0.000000       0.000000  
1 1 1 1  0  30  o 1.033004  0.3179843 0.2041283      0.9782304 0.6842508      1.290555  -0.4442599     1.499747  1.161757  0.4683138 0.9042499 0.4302771 0.000000       0.000000  
1 1 1 1  0  31  o 5.545557  0.1963941 31.62572       2.053344  32.71321       2.557812  29.65464       3.443565  5.695156  0.2253620 5.395959  0.3217057 0.000000       0.000000  
1 1 1 1  0  32  o 3.312484  0.2725495 10.40865       1.500026  10.93647       1.869829  9.455634       2.512522  3.254147  0.2927480 3.370822  0.4598169 0.000000       0.000000  
1 1 1 1  0  33  o 15.47726  0.2154878 241.9449       6.286077  239.9079       7.692751  246.0383       10.90509  15.41528  0.2496647 15.53925  0.3512940 0.000000       0.000000  
1 1 1 1  0  34  o 1.499835  0.4126107 1.459857       1.315279  1.669032       1.618880  1.053637       2.256003  1.543464  0.5620388 1.456206  0.6042372 0.000000       0.000000  
1 1 1 1  0  35  o 1.820683  0.2892340 9.489883       1.572516  8.702927       1.900404  11.19880       2.800471  0.000000  0.3444333 3.641366  0.4647482 0.000000       0.000000  
1 1 1 1  0  36  o 4.769256  0.2269195 23.10185       2.011578  22.75455       2.450855  23.81877       3.521271  4.732832  0.2607293 4.805678  0.3714702 0.000000       0.000000  
1 1 1 1  0  37  o 8.803167  0.2007918 78.49300       3.315463  78.96790       4.058702  77.54054       5.747919  8.858226  0.2294402 8.748108  0.3295855 0.000000       0.000000  
1 1 1 1  0  38  o 1.202479  0.3698913 0.3769495      1.287980  0.6997505      1.625542  -0.1675297     2.111161  1.247349  0.5151046 1.157608  0.5309855 0.000000       0.000000  
1 1 1 1  0  39  o 1.516994  0.4178286 1.268870       1.313800  0.9439331      1.620009  1.893191       2.245546  1.322318  0.5283591 1.711671  0.6474255 0.000000       0.000000  
1 1 1 1  0  40  f 3.696074  0.3134404 13.67115       1.774626  16.07587       2.236815  9.586477       2.915256  3.965880  0.2854037 3.426269  0.5581434 0.000000       0.000000  
1 1 1 1  0  41  o 6.172544  0.2123058 39.58989       2.470035  41.67973       3.093160  35.91183       4.103512  6.421945  0.2416036 5.923143  0.3491744 0.000000       0.000000  
1 1 1 1  0  42  o 2.538846  0.4114957 5.091916       1.438968  4.696804       1.961371  5.552485       2.117615  2.440121  0.5864433 2.637571  0.5774073 0.000000       0.000000  
1 1 1 1  0  43  o 4.835847  0.2276429 24.35769       2.074422  24.95351       2.592728  23.29778       3.458082  4.944029  0.2639261 4.727664  0.3709827 0.000000       0.000000  
1 1 1 1  0  44  o 3.430839  0.3907276 9.821074       2.036877  10.07791       3.079896  9.621414       2.715542  3.474314  0.5902614 3.387363  0.5121169 0.000000       0.000000  
1 1 1 1  0  45  o 7.350562  0.2414067 55.38589       3.527961  55.52879       5.106278  55.25539       4.879992  7.355691  0.3488858 7.345433  0.3337476 0.000000       0.000000  
1 1 1 1  0  46  o 1.707130  0.6498919 1.956243       2.282892  0.000000       0.000000  1.956243       2.282892  1.707130  0.6498919 1.707130  0.6498919 0.000000       0.000000  
1 1 1 1  0  47  o 3.519545  0.4274668 10.30587       2.227471  10.00888       3.354982  10.53998       2.978717  3.487497  0.6667193 3.551594  0.5351604 0.000000       0.000000  
1 1 1 1  0  48  o 6.667128  0.2553541 45.76280       3.377631  48.36150       4.930655  43.46511       4.636305  6.845712  0.3624478 6.488543  0.3597979 0.000000       0.000000  
1 1 1 1  0  49  o 1.674368  0.4616486 1.950548       1.683087  2.339141       2.121948  1.291340       2.763752  1.777833  0.6448444 1.570904  0.6607975 0.000000       0.000000  
1 1 1 1  0  50  o 1.281123  0.4016519 0.3655999      1.647682  1.524312       2.075233  -1.610698      2.710224  1.527248  0.6033989 1.034997  0.5302895 0.000000       0.000000  
1 1 1 1  0  51  o 1.953802  0.6567162 2.955526       2.079437  2.955526       2.079437  0.000000       0.000000  1.953802  0.6567162 1.953802  0.6567162 0.000000       0.000000  
1 1 1 1  0  52  o 2.462066  0.6462743 4.847529       2.182607  4.847529       2.182607  0.000000       0.000000  2.462066  0.6462743 2.462066  0.6462743 0.000000       0.000000  
1 1 1 1  0  53  o 3.631866  0.3555419 13.94359       2.525749  13.94359       2.525749  0.000000       0.000000  3.631866  0.3555419 3.631866  0.3555419 0.000000       0.000000  
1 1 1 1  0  54  o 1.840143  0.6570073 2.612009       2.169992  2.612009       2.169992  0.000000       0.000000  1.840143  0.6570073 1.840143  0.6570073 0.000000       0.000000  
1 1 1 1  0  55  o 1.605849  0.4637818 1.820778       1.739236  2.107814       2.035998  1.045779       3.345492  1.667436  0.6218360 1.544261  0.6882544 0.000000       0.000000  
1 1 1 1  0  56  o 2.668480  0.5494437 5.471479       1.954435  4.363883       2.329738  8.102811       3.590906  2.294874  0.6978390 3.042087  0.8488663 0.000000       0.000000  
1 1 1 1  0  57  o 1.031474  0.3566876 -0.5924214     1.549978  -0.7667605     2.171485  -0.4113347     2.213108  0.9958886 0.4938799 1.067059  0.5147687 0.000000       0.000000  
1 1 1 1  0  58  o 1.087195  0.3674771 -0.3601373     1.571590  -1.133003      2.220839  0.4151346      2.224292  0.9469762 0.4828884 1.227414  0.5540546 0.000000       0.000000  
1 1 1 1  0  59  o 1.351333  0.4150154 0.4341854      1.680124  -1.367778      2.277248  2.586756       2.488949  0.9221079 0.4784133 1.780559  0.6782860 0.000000       0.000000  
1 1 1 1  0  60  o 2.120876  0.4607135 3.833196       1.655142  1.971870       2.258792  5.991408       2.432272  1.597788  0.6302576 2.643963  0.6721629 0.000000       0.000000  
1 1 1 1  0  61  f 1.328798  0.4178436 9.141052       1.864300  12.06110       2.622208  6.156378       2.651065  0.000000  0.4194923 2.657596  0.7227719 0.000000       0.000000  
1 1 1 1  0  62  o 1.233875  0.3963774 0.4861289      1.633333  1.226364       2.363219  -0.1908542     2.259999  1.388078  0.5979132 1.079671  0.5205382 0.000000       0.000000  
1 1 1 1  0  63  o 1.683424  0.5009692 1.833348       2.054206  0.4370540      2.453235  5.109241       3.757644  1.198640  0.5606661 2.168209  0.8303819 0.000000       0.000000  
1 1 1 1  0  64  o 1.903614  0.5039479 2.682313       2.012745  0.2388819      2.504706  7.136343       3.381686  1.154103  0.5524043 2.653125  0.8430324 0.000000       0.000000  
1 1 1 1  1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  1  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  1  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  1  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  1  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  1  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  1  8   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 1  1  9   o 8.552109  0.2141801 73.40295       3.658635  72.83572       5.299699  73.91941       5.057011  8.519778  0.3110233 8.584439  0.2945452 -0.6466103E-01 0.4283601 
1 1 1 1  1  10  o 3.152586  0.2146742 9.904458       1.340973  11.97266       1.980070  8.152225       1.822552  3.455125  0.2865411 2.850046  0.3197408 0.6050782      0.4293483 
1 1 1 1  1  11  o 7.532989  0.2123473 56.93272       3.195385  56.81936       4.631235  57.03573       4.414467  7.525230  0.3077138 7.540747  0.2927075 -0.1551628E-01 0.4246946 
1 1 1 1  1  12  o 14.07202  0.2371721 198.6658       6.672363  206.0737       9.578279  191.6818       9.300159  14.32688  0.3342766 13.81717  0.3365436 0.5097075      0.4743442 
1 1 1 1  1  13  o 11.04875  0.1984675 125.0644       4.059430  115.2564       7.122260  129.7837       4.940464  10.71475  0.3323579 11.38274  0.2170155 -0.6679983     0.3969351 
1 1 1 1  1  14  o 1.807214  0.2005809 3.464630       0.6739946 2.760727       1.055029  3.949987       0.8760692 1.628691  0.3350683 1.985738  0.2205903 -0.3570474     0.4011618 
1 1 1 1  1  15  o 11.93991  0.1458393 143.0745       3.407533  141.3253       5.392367  144.2374       4.396616  11.87711  0.2270068 12.00270  0.1831511 -0.1255951     0.2916785 
1 1 1 1  1  16  o 14.32185  0.1534142 205.7251       4.302621  204.1553       6.802960  206.7716       5.554705  14.27376  0.2383030 14.36993  0.1932753 -0.9617138E-01 0.3068284 
1 1 1 1  1  17  o 8.831796  0.1230380 78.08772       2.172854  76.04050       3.064192  80.15832       3.081642  8.715261  0.1757946 8.948331  0.1721909 -0.2330704     0.2460761 
1 1 1 1  1  18  o 0.9196870 0.2243067 0.7473812      0.5192761 0.3533261      0.7847034 1.054381       0.6926212 0.8161548 0.3233645 1.023219  0.3109492 -0.2070644     0.4486134 
1 1 1 1  1  19  o 4.052746  0.1958195 16.36021       1.467275  16.76264       2.653002  16.18288       1.761138  4.086263  0.3246245 4.019228  0.2190890 0.6703472E-01  0.3916389 
1 1 1 1  1  20  o 5.628370  0.1489111 31.73620       1.675993  32.26130       2.364550  31.20603       2.375916  5.675266  0.2083206 5.581475  0.2128394 0.9379053E-01  0.2978223 
1 1 1 1  1  21  o 8.136326  0.1506576 66.30905       2.451463  66.95818       3.489254  65.67629       3.444955  8.175622  0.2133938 8.097029  0.2127296 0.7859325E-01  0.3013151 
1 1 1 1  1  22  o 1.018547  0.2367923 0.9185673      0.5744569 1.426968       0.8616899 0.5118551      0.7707115 1.180867  0.3439207 0.8562263 0.3255779 0.3246410      0.4735847 
1 1 1 1  1  23  o 7.990169  0.1390678 63.96724       2.173346  63.84124       3.453448  64.04987       2.796591  7.982305  0.2163190 7.998032  0.1748299 -0.1572704E-01 0.2781356 
1 1 1 1  1  24  o 12.06474  0.1477343 146.1021       3.487414  144.5511       5.523224  147.1304       4.497278  12.00895  0.2299629 12.12054  0.1855230 -0.1115913     0.2954687 
1 1 1 1  1  25  o 4.874980  0.1274914 23.82468       1.241855  22.89865       1.769483  24.72352       1.743305  4.781340  0.1850405 4.968620  0.1754315 -0.1872802     0.2549828 
1 1 1 1  1  26  o 2.047122  0.2090400 4.176971       0.8226774 3.255140       1.087660  5.409461       1.257648  1.772901  0.3184504 2.321344  0.2708879 -0.5484437     0.4180800 
1 1 1 1  1  27  o 6.509181  0.1561104 42.49314       2.032210  43.05181       2.880350  41.93939       2.867649  6.551864  0.2198115 6.466498  0.2217312 0.8536577E-01  0.3122208 
1 1 1 1  1  28  o 5.938515  0.1579271 35.38457       1.875267  36.47755       2.675292  34.32881       2.629360  6.028784  0.2218766 5.848245  0.2247990 0.1805391      0.3158541 
1 1 1 1  1  29  o 6.529655  0.1579227 42.85070       2.061463  41.67131       2.927796  44.01024       2.903059  6.439977  0.2273142 6.619332  0.2192864 -0.1793556     0.3158453 
1 1 1 1  1  30  o 1.476751  0.2984724 2.174347       0.9093378 1.768294       1.151647  2.846685       1.481911  1.313809  0.4013389 1.639693  0.4418939 -0.3258837     0.5969448 
1 1 1 1  1  31  o 4.312274  0.1620797 18.61176       1.363005  18.10949       1.733445  19.42527       2.206057  4.240560  0.2043887 4.383988  0.2516039 -0.1434288     0.3241593 
1 1 1 1  1  32  o 8.393269  0.1301030 71.01452       2.183361  70.06349       3.111333  71.93723       3.064672  8.336963  0.1865987 8.449574  0.1813507 -0.1126118     0.2602060 
1 1 1 1  1  33  o 1.944541  0.2339365 3.975489       0.8858577 3.637764       1.268508  4.296980       1.237646  1.844046  0.3568471 2.045036  0.3025976 -0.2009894     0.4678731 
1 1 1 1  1  34  o 1.361288  0.2998925 1.962515       0.9070187 2.165901       1.283588  1.759679       1.281850  1.418325  0.4215861 1.304250  0.4266231 0.1140741      0.5997851 
1 1 1 1  1  35  o 4.265923  0.1539547 18.42621       1.312079  19.51847       1.863968  17.35344       1.847265  4.392568  0.2121730 4.139277  0.2231386 0.2532907      0.3079094 
1 1 1 1  1  36  f 12.40079  0.1364793 154.8587       3.384780  153.1476       4.781285  156.5778       4.792337  12.33174  0.1938609 12.46985  0.1921570 -0.1381044     0.2729585 
1 1 1 1  1  37  o 3.785786  0.1658667 14.46128       1.250806  16.21497       1.793869  12.80191       1.744959  4.010714  0.2236347 3.560858  0.2450194 0.4498558      0.3317333 
1 1 1 1  1  38  o 1.065511  0.2911577 0.6784779      0.9199328 -0.6539455E-01 1.363005  1.300839       1.246721  0.9368186 0.4029509 1.194204  0.4203829 -0.2573857     0.5823154 
1 1 1 1  1  39  o 3.654519  0.1695336 13.45663       1.237072  13.74377       1.809909  13.20487       1.694732  3.690329  0.2452233 3.618709  0.2341625 0.7161927E-01  0.3390672 
1 1 1 1  1  40  o 1.076125  0.2981713 0.5714581      0.9666217 1.358959       1.418750  -0.1107971     1.320546  1.239504  0.4471198 0.9127454 0.3945991 0.3267587      0.5963426 
1 1 1 1  1  41  o 5.645479  0.1464323 32.19756       1.653079  31.60892       2.342332  32.78167       2.333308  5.593436  0.2093822 5.697522  0.2047652 -0.1040864     0.2928646 
1 1 1 1  1  42  o 2.349499  0.2333951 5.775409       1.082131  5.047738       1.591532  6.401055       1.475747  2.202568  0.3612900 2.496430  0.2955715 -0.2938623     0.4667901 
1 1 1 1  1  43  o 2.536869  0.2598678 6.970545       1.236214  6.231189       1.964534  7.455239       1.590620  2.386906  0.4272089 2.686832  0.2960029 -0.2999263     0.5197357 
1 1 1 1  1  44  o 6.385640  0.1715709 41.66421       2.190852  42.18437       3.085848  41.13554       3.110970  6.427262  0.2400593 6.344018  0.2451892 0.8324337E-01  0.3431417 
1 1 1 1  1  45  o 4.489402  0.1988887 20.63996       1.781780  20.95135       2.616572  20.37072       2.433059  4.517649  0.2895945 4.461155  0.2726938 0.5649376E-01  0.3977774 
1 1 1 1  1  46  o 1.649812  0.3470267 2.930749       1.347893  1.153822       1.994391  4.424814       1.828775  1.296447  0.5149301 2.003176  0.4653569 -0.7067298     0.6940534 
1 1 1 1  1  47  o 5.106807  0.1883880 26.49835       1.916634  29.96842       2.828274  23.55146       2.606363  5.416277  0.2610902 4.797337  0.2716468 0.6189404      0.3767760 
1 1 1 1  1  48  o 1.215196  0.3368802 1.110589       1.204050  0.3703958      1.965240  1.555403       1.523466  1.152953  0.4895315 1.277438  0.4629385 -0.1244848     0.6737604 
1 1 1 1  1  49  o 2.578562  0.2633305 6.732164       1.315608  8.552440       2.224481  5.752963       1.631535  2.824148  0.3938322 2.332975  0.3496683 0.4911735      0.5266610 
1 1 1 1  1  50  f 1.442328  0.3599549 2.220987       1.302775  2.550089       1.783591  1.844592       1.907442  1.511643  0.5036643 1.373014  0.5143855 0.1386287      0.7199098 
1 1 1 1  1  51  o 1.903965  0.3214908 3.911431       1.357351  1.538193       1.845786  6.706181       2.003006  1.310893  0.5025565 2.497037  0.4010765 -1.186144      0.6429816 
1 1 1 1  1  52  o 5.181967  0.1823393 26.78993       1.836804  31.35285       3.056441  24.21040       2.298080  5.504448  0.2776338 4.859485  0.2364530 0.6449628      0.3646787 
1 1 1 1  1  53  o 5.766396  0.1801701 34.28674       2.020311  34.34390       3.257976  34.25101       2.575241  5.749482  0.2833278 5.783309  0.2226442 -0.3382778E-01 0.3603403 
1 1 1 1  1  54  o 1.063907  0.3320420 -0.2773423E-01 1.333268  0.7427776E-02  2.227862  -0.4735403E-01 1.664174  1.135000  0.5010459 0.9928145 0.4358448 0.1421859      0.6640841 
1 1 1 1  1  55  o 1.405829  0.3442528 1.902640       1.317308  0.2130656      1.818767  3.767003       1.910529  1.056488  0.4599092 1.755171  0.5123706 -0.6986831     0.6885056 
1 1 1 1  1  56  o 7.060573  0.1557934 51.63213       2.199938  51.24428       3.109885  52.02063       3.112482  7.033189  0.2210864 7.087956  0.2195613 -0.5476713E-01 0.3115869 
1 1 1 1  1  57  o 1.990618  0.3178511 5.076774       1.335116  2.333530       2.052475  7.088992       1.757855  1.431563  0.5341201 2.549672  0.3447218 -1.118109      0.6357023 
1 1 1 1  1  58  o 1.320292  0.3500754 1.871131       1.235991  2.271101       1.918981  1.587568       1.615775  1.401742  0.5177460 1.238841  0.4713280 0.1629012      0.7001507 
1 1 1 1  1  59  f 1.560886  0.3554742 2.757387       1.329012  4.745497       2.075250  1.375101       1.730411  1.919092  0.5253401 1.202680  0.4790253 0.7164114      0.7109483 
1 1 1 1  1  60  o 2.267721  0.3212084 6.184844       1.386961  6.636763       2.174827  5.875054       1.800648  2.309240  0.4862646 2.226202  0.4198169 0.8303761E-01  0.6424169 
1 1 1 1  1  61  o 2.245570  0.3200391 6.039696       1.409287  7.755325       2.113560  4.666326       1.891022  2.580520  0.4095220 1.910621  0.4919266 0.6698996      0.6400782 
1 1 1 1  1  62  o 1.132256  0.3369588 0.7155468      1.310762  2.223989       2.075632  -0.2850319     1.690487  1.344170  0.5280198 0.9203416 0.4187599 0.4238287      0.6739175 
1 1 1 1  1  63  o 1.287666  0.3713999 2.112620       1.510026  2.149873       2.102985  2.072971       2.169570  1.292466  0.5234340 1.282866  0.5270373 0.9600401E-02  0.7427998 
1 1 1 2  0  -63 o 0.9111582 0.3483982 -1.784857      1.875411  -2.503576      3.050358  -1.348080      2.377940  0.9166502 0.5069687 0.9056663 0.4780251 0.000000       0.000000  
1 1 1 2  0  -62 o 2.220028  0.5460544 4.443679       2.035149  5.718482       3.277520  3.643714       2.596328  2.438478  0.8234315 2.001579  0.7173997 0.000000       0.000000  
1 1 1 2  0  -61 o 4.060914  0.3903508 17.03983       2.472590  15.66559       4.215787  17.76044       3.052793  4.101987  0.6774490 4.019841  0.3880178 0.000000       0.000000  
1 1 1 2  0  -60 o 1.386474  0.4478790 0.3472371      1.932287  2.298557       3.449619  -0.5449476     2.332568  1.721496  0.7314768 1.051452  0.5170340 0.000000       0.000000  
1 1 1 2  0  -59 o 2.453184  0.4771011 4.475788       2.109076  10.96409       3.583512  1.037200       2.608756  3.498826  0.7275489 1.407542  0.6173931 0.000000       0.000000  
1 1 1 2  0  -58 o 1.166297  0.3948751 -0.3978020     1.882109  -4.031346      3.386686  1.225855       2.263898  0.9126921 0.5161992 1.419901  0.5976989 0.000000       0.000000  
1 1 1 2  0  -57 o 3.387753  0.4851781 13.21392       2.276652  7.438457       3.829449  16.37112       2.831351  2.877359  0.8966827 3.898146  0.3708791 0.000000       0.000000  
1 1 1 2  0  -56 o 1.254949  0.4134953 0.2209297      1.815667  -0.9542094     3.243394  0.7572778      2.191182  1.201681  0.5994582 1.308217  0.5697045 0.000000       0.000000  
1 1 1 2  0  -55 o 4.681889  0.3094294 23.94400       2.830875  24.72897       3.917560  23.08620       4.095274  4.781807  0.4169227 4.581970  0.4573420 0.000000       0.000000  
1 1 1 2  0  -54 o 1.362744  0.4444953 0.1601819E-01  2.114327  1.378147       3.124712  -1.134316      2.871527  1.601690  0.6886754 1.123797  0.5621660 0.000000       0.000000  
1 1 1 2  0  -53 o 2.370668  0.5837868 4.555965       2.374658  4.209525       3.288157  4.933615       3.433075  2.286951  0.8111932 2.454386  0.8397583 0.000000       0.000000  
1 1 1 2  0  -52 o 6.994728  0.2331716 51.32249       3.033189  47.79583       5.209538  53.13118       3.730775  6.768439  0.3877518 7.221016  0.2590840 0.000000       0.000000  
1 1 1 2  0  -51 o 1.124065  0.3875171 -1.181281      1.649406  0.6505393      2.944296  -2.019085      1.991183  1.460504  0.6482670 0.7876266 0.4247680 0.000000       0.000000  
1 1 1 2  0  -50 o 2.682745  0.5047007 6.106557       1.886672  5.319216       3.190568  6.529892       2.339532  2.546968  0.8183767 2.818522  0.5908898 0.000000       0.000000  
1 1 1 2  0  -49 o 5.356399  0.2427364 29.52781       2.429529  30.72595       4.221647  28.93448       2.970787  5.404574  0.3954275 5.308222  0.2816397 0.000000       0.000000  
1 1 1 2  0  -48 o 1.830806  0.6552822 2.476577       2.163450  0.000000       0.000000  2.476577       2.163450  1.830806  0.6552822 1.830806  0.6552822 0.000000       0.000000  
1 1 1 2  0  -47 o 2.225087  0.6474542 3.837905       2.037727  0.000000       0.000000  3.837905       2.037727  2.225087  0.6474542 2.225087  0.6474542 0.000000       0.000000  
1 1 1 2  0  -46 o 3.012708  0.4491746 7.516109       2.128565  0.000000       0.000000  7.516109       2.128565  3.012708  0.4491746 3.012708  0.4491746 0.000000       0.000000  
1 1 1 2  0  -45 o 4.231362  0.3316947 17.15615       2.503909  14.37255       3.511769  20.03461       3.571102  4.101971  0.5148891 4.360753  0.4182997 0.000000       0.000000  
1 1 1 2  0  -44 o 2.301742  0.5388339 4.136482       2.010333  4.935648       2.842770  3.337014       2.843309  2.500575  0.7722397 2.102908  0.7516738 0.000000       0.000000  
1 1 1 2  0  -43 o 6.235478  0.2552667 40.20833       3.158642  39.45335       4.455371  40.97124       4.478708  6.174554  0.3636728 6.296402  0.3583104 0.000000       0.000000  
1 1 1 2  0  -42 o 1.388922  0.4011548 0.8989574      1.509422  -1.730819      2.536747  2.340370       1.878071  0.9945610 0.5111182 1.783282  0.6184325 0.000000       0.000000  
1 1 1 2  0  -41 o 4.776314  0.2356410 23.35633       2.092902  23.71862       3.637874  23.17710       2.558760  4.782090  0.3861572 4.770538  0.2701654 0.000000       0.000000  
1 1 1 2  0  -40 o 1.117968  0.3655162 -0.1728894     1.412703  -0.9100417     2.365170  0.2359588      1.761427  1.085863  0.5276943 1.150073  0.5059120 0.000000       0.000000  
1 1 1 2  0  -39 o 5.772285  0.2203159 34.25401       2.378957  32.63193       4.061291  35.10130       2.935237  5.649827  0.3628494 5.894743  0.2499933 0.000000       0.000000  
1 1 1 2  0  -38 o 0.9775816 0.3339242 -0.5487570     1.204841  -0.7574278     2.262650  -0.4661724     1.423430  1.086179  0.5223250 0.8689846 0.4161707 0.000000       0.000000  
1 1 1 2  0  -37 o 5.197895  0.2310907 28.58051       2.200765  24.67673       3.762811  30.61021       2.713224  4.893031  0.3902161 5.502759  0.2476754 0.000000       0.000000  
1 1 1 2  0  -36 o 17.27777  0.2265216 301.8500       7.375073  301.0052       12.74473  302.2753       9.042987  17.22956  0.3702365 17.32598  0.2610997 0.000000       0.000000  
1 1 1 2  0  -35 o 3.107345  0.3112248 7.482542       1.483924  9.944857       2.596920  6.288763       1.808209  3.447823  0.4620769 2.766867  0.4170472 0.000000       0.000000  
1 1 1 2  0  -34 o 2.048140  0.3785177 2.813571       1.333743  6.512868       2.237504  0.7746953      1.661114  2.834752  0.5494043 1.261528  0.5208240 0.000000       0.000000  
1 1 1 2  0  -33 o 1.659447  0.2571548 11.92972       1.624811  12.80112       2.739189  11.45667       2.018209  0.000000  0.4101706 3.318893  0.3102812 0.000000       0.000000  
1 1 1 2  0  -32 o 4.877810  0.2095135 23.66322       1.917958  26.27696       3.367897  22.40870       2.333272  5.059176  0.3362590 4.696444  0.2500271 0.000000       0.000000  
1 1 1 2  0  -31 o 2.650939  0.3816204 5.993943       1.360225  4.670761       2.294537  6.710896       1.689002  2.463260  0.6738166 2.838618  0.3584800 0.000000       0.000000  
1 1 1 2  0  -30 o 1.353887  0.3856378 0.5757173      1.378966  2.371245       1.876227  -1.533581      2.033567  1.818547  0.6211020 0.8892262 0.4572728 0.000000       0.000000  
1 1 1 2  0  -29 o 4.969234  0.2379999 25.16623       2.340257  25.16024       3.330109  25.17207       3.289510  4.968032  0.3387701 4.970438  0.3343809 0.000000       0.000000  
1 1 1 2  0  -28 o 1.422314  0.3994361 0.9129629      1.331750  -0.8045075E-01 1.807593  2.092396       1.969574  1.095471  0.4969495 1.749157  0.6254902 0.000000       0.000000  
1 1 1 2  0  -27 o 1.402874  0.3724054 1.193602       0.9684171 1.402217       1.788562  1.107076       1.151873  1.510266  0.5751218 1.295483  0.4732630 0.000000       0.000000  
1 1 1 2  0  -26 f 3.342345  0.2574615 11.38833       1.697565  0.000000       0.000000  11.38833       1.697565  3.342345  0.2574615 3.342345  0.2574615 0.000000       0.000000  
1 1 1 2  0  -25 o 2.729370  0.2805620 5.677685       1.161562  7.409397       2.050134  4.858970       1.409649  3.011001  0.4246745 2.447740  0.3667583 0.000000       0.000000  
1 1 1 2  0  -24 o 14.07543  0.2054542 197.5282       5.462261  202.4602       9.462302  195.0633       6.689385  14.19950  0.3336074 13.95136  0.2398995 0.000000       0.000000  
1 1 1 2  0  -23 o 7.537130  0.2171334 57.00576       3.266981  0.000000       0.000000  57.00576       3.266981  7.537130  0.2171334 7.537130  0.2171334 0.000000       0.000000  
1 1 1 2  0  -22 o 1.204887  0.4365245 0.9645801      0.9711662 0.000000       0.000000  0.9645801      0.9711662 1.204887  0.4365245 1.204887  0.4365245 0.000000       0.000000  
1 1 1 2  0  -21 o 0.000000  0.2827993 5.748626       1.275977  0.000000       0.000000  5.748626       1.275977  0.000000  0.2827993 0.000000  0.2827993 0.000000       0.000000  
1 1 1 2  0  -20 o 7.489884  0.3063934 56.47831       4.572246  0.000000       0.000000  56.47831       4.572246  7.489884  0.3063934 7.489884  0.3063934 0.000000       0.000000  
1 1 1 2  0  -19 f 5.223605  0.2220310 27.63102       2.300197  27.72476       3.234750  27.53514       3.271502  5.233163  0.3115919 5.214048  0.3163883 0.000000       0.000000  
1 1 1 2  0  -18 o 0.9168038 0.2909220 -0.1152560     0.8647398 0.5343319      1.255424  -0.7016825     1.192829  1.105049  0.4543355 0.7285582 0.3634855 0.000000       0.000000  
1 1 1 2  0  -17 o 8.525564  0.2174608 73.10175       3.696510  74.12481       5.213256  72.06733       5.242175  8.586267  0.3044491 8.464860  0.3105921 0.000000       0.000000  
1 1 1 2  0  -16 o 3.655275  0.2352900 13.72324       1.683120  12.66020       2.363716  14.81664       2.397221  3.504550  0.3449022 3.806000  0.3201376 0.000000       0.000000  
1 1 1 2  0  -15 o 1.947674  0.5454530 2.844403       1.478903  0.000000       0.000000  2.844403       1.478903  1.947674  0.5454530 1.947674  0.5454530 0.000000       0.000000  
1 1 1 2  0  -14 o 3.450221  0.3356057 12.26142       2.265521  0.000000       0.000000  12.26142       2.265521  3.450221  0.3356057 3.450221  0.3356057 0.000000       0.000000  
1 1 1 2  0  -13 o 19.96536  0.3923587 400.1668       15.65352  0.000000       0.000000  400.1668       15.65352  19.96536  0.3923587 19.96536  0.3923587 0.000000       0.000000  
1 1 1 2  0  -12 o 24.81570  0.4415726 618.5329       21.90022  0.000000       0.000000  618.5329       21.90022  24.81570  0.4415726 24.81570  0.4415726 0.000000       0.000000  
1 1 1 2  0  -11 o 1.495712  0.5042099 1.584373       1.227740  0.000000       0.000000  1.584373       1.227740  1.495712  0.5042099 1.495712  0.5042099 0.000000       0.000000  
1 1 1 2  0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  8   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  0  9   o 43.69410  0.6592187 1925.180       57.57838  0.000000       0.000000  1925.180       57.57838  43.69410  0.6592187 43.69410  0.6592187 0.000000       0.000000  
1 1 1 2  0  10  o 3.950979  0.3156538 15.93395       2.457660  0.000000       0.000000  15.93395       2.457660  3.950979  0.3156538 3.950979  0.3156538 0.000000       0.000000  
1 1 1 2  0  11  o 6.587517  0.3032035 43.74070       3.975441  0.000000       0.000000  43.74070       3.975441  6.587517  0.3032035 6.587517  0.3032035 0.000000       0.000000  
1 1 1 2  0  12  o 18.18366  0.3702362 331.8600       13.45191  0.000000       0.000000  331.8600       13.45191  18.18366  0.3702362 18.18366  0.3702362 0.000000       0.000000  
1 1 1 2  0  13  o 19.39154  0.3804008 377.4318       14.74031  0.000000       0.000000  377.4318       14.74031  19.39154  0.3804008 19.39154  0.3804008 0.000000       0.000000  
1 1 1 2  0  14  o 1.009366  0.2664717 0.7458045      0.5989362 -0.6590877     1.250673  1.163877       0.6822573 0.7626926 0.3766598 1.256039  0.3770359 0.000000       0.000000  
1 1 1 2  0  15  o 2.335117  0.2173863 19.08238       1.509810  13.03879       2.663953  21.94229       1.832548  0.000000  0.3875843 4.670233  0.1969915 0.000000       0.000000  
1 1 1 2  0  16  o 1.904173  0.3247847 2.856998       0.8026207 2.645004       1.510676  2.940374       0.9473980 1.888524  0.5595665 1.919823  0.3298875 0.000000       0.000000  
1 1 1 2  0  17  o 9.751661  0.1926204 96.64489       3.496985  92.07069       6.103068  98.88072       4.266887  9.570568  0.3196537 9.932755  0.2150161 0.000000       0.000000  
1 1 1 2  0  18  o 0.9562885 0.2667760 0.5023145      0.5743178 0.3349897      0.8735065 0.6297246      0.7622333 0.9071475 0.3761859 1.005430  0.3783673 0.000000       0.000000  
1 1 1 2  0  19  o 0.6006687 0.2053167 -0.4157465     0.4887012 0.9508813E-01  0.7685733 -0.7624652     0.6331896 0.7675010 0.3358569 0.4338363 0.2362624 0.000000       0.000000  
1 1 1 2  0  20  o 11.65818  0.1944751 137.3576       4.275847  133.1879       7.321099  139.5163       5.267628  11.51654  0.3184018 11.79981  0.2233887 0.000000       0.000000  
1 1 1 2  0  21  o 8.529419  0.1512086 72.95467       2.575677  72.24084       3.643665  73.66761       3.641449  8.487514  0.2149601 8.571324  0.2127164 0.000000       0.000000  
1 1 1 2  0  22  o 2.465719  0.2589231 4.767568       0.9528883 5.495600       1.678459  4.421328       1.157508  2.612905  0.4190452 2.318534  0.3042465 0.000000       0.000000  
1 1 1 2  0  23  o 1.035177  0.3025740 0.4925677      0.7388790 0.2197365      1.418780  0.5941018      0.8655140 1.054224  0.4587522 1.016130  0.3946524 0.000000       0.000000  
1 1 1 2  0  24  o 1.301262  0.3493282 0.9522000      0.7884668 1.253690       1.730297  0.8731906      0.8857763 1.454861  0.5609328 1.147664  0.4165034 0.000000       0.000000  
1 1 1 2  0  25  o 7.191456  0.1915152 51.88514       2.563421  52.42764       4.530424  51.62967       3.108962  7.211464  0.3154866 7.171448  0.2172107 0.000000       0.000000  
1 1 1 2  0  26  o 2.042999  0.3272458 3.601313       0.9701926 4.581061       1.251674  2.126754       1.535555  2.366503  0.3280295 1.719495  0.5663531 0.000000       0.000000  
1 1 1 2  0  27  o 10.75011  0.1924495 114.9907       3.925751  112.7157       4.825987  119.4410       6.749686  10.60085  0.2278603 10.89938  0.3102045 0.000000       0.000000  
1 1 1 2  0  28  o 7.087377  0.1921038 51.73409       2.558479  54.30716       3.180284  47.01407       4.307362  7.353165  0.2166785 6.821589  0.3172790 0.000000       0.000000  
1 1 1 2  0  29  o 1.850647  0.3983716 2.479316       1.057104  2.189798       1.360440  2.920495       1.679379  1.722930  0.5343913 1.978364  0.5909532 0.000000       0.000000  
1 1 1 2  0  30  o 1.234179  0.3341576 0.7308166      0.9809898 1.970040       1.343411  -0.6848280     1.435857  1.641838  0.5307990 0.8265206 0.4060760 0.000000       0.000000  
1 1 1 2  0  31  o 4.284266  0.2229161 18.49584       1.769484  17.92115       2.145439  19.71840       3.129200  4.197571  0.2577847 4.370962  0.3637491 0.000000       0.000000  
1 1 1 2  0  32  o 15.78384  0.2203425 254.3775       6.511929  258.3448       7.967627  246.3959       11.30122  16.00729  0.2490108 15.56039  0.3635889 0.000000       0.000000  
1 1 1 2  0  33  o 0.8189857 0.2880887 -1.081544      1.064339  0.8107759      1.330779  -4.440689      1.773058  1.201442  0.4794010 0.4365296 0.3196172 0.000000       0.000000  
1 1 1 2  0  34  o 1.753353  0.4189264 1.587843       1.264195  0.3670227      1.504809  4.516273       2.330629  1.101812  0.4758780 2.404893  0.6895923 0.000000       0.000000  
1 1 1 2  0  35  o 1.162948  0.3587911 0.1865681      1.174152  -0.2609452     1.461094  1.002472       1.972854  0.9251305 0.4327102 1.400766  0.5724386 0.000000       0.000000  
1 1 1 2  0  36  o 9.072277  0.1998120 82.70495       3.405614  81.84309       4.157441  84.46289       5.937641  9.015855  0.2309050 9.128699  0.3261628 0.000000       0.000000  
1 1 1 2  0  37  o 7.005034  0.2031370 48.71229       2.675267  46.93649       3.254338  52.41372       4.698415  6.823108  0.2391453 7.186960  0.3284327 0.000000       0.000000  
1 1 1 2  0  38  o 1.113212  0.3649170 -0.7817239     1.303076  -1.602064      1.563673  1.082835       2.357420  0.7148645 0.3816735 1.511559  0.6220797 0.000000       0.000000  
1 1 1 2  0  39  o 6.233667  0.2039712 38.49088       2.407059  36.67922       2.946661  42.12435       4.173040  6.027560  0.2453562 6.439775  0.3259099 0.000000       0.000000  
1 1 1 2  0  40  o 5.471469  0.2271880 30.55198       2.298104  30.61664       2.791209  30.41591       4.049142  5.499818  0.2550034 5.443120  0.3760728 0.000000       0.000000  
1 1 1 2  0  41  o 1.838886  0.3247350 9.980886       1.754073  9.370986       2.125367  11.28365       3.106265  0.000000  0.3738887 3.677772  0.5310541 0.000000       0.000000  
1 1 1 2  0  42  o 2.397004  0.4658543 4.739818       1.550796  5.034217       1.839857  4.017428       2.882054  2.506935  0.5213493 2.287074  0.7721889 0.000000       0.000000  
1 1 1 2  0  43  o 3.099609  0.4930683 7.894015       2.114765  8.386728       2.885452  7.322205       3.108442  3.193705  0.6332526 3.005513  0.7559475 0.000000       0.000000  
1 1 1 2  0  44  o 9.849943  0.2398235 99.38260       4.710459  99.84489       6.593662  98.90076       6.731672  9.876473  0.3346775 9.823412  0.3435871 0.000000       0.000000  
1 1 1 2  0  45  o 1.825346  0.3936303 12.57180       2.345799  13.87419       3.207102  11.07333       3.440057  0.000000  0.4702734 3.650693  0.6313654 0.000000       0.000000  
1 1 1 2  0  46  o 1.419858  0.4331226 -1.040087      1.921215  -4.629439      2.598167  3.290349       2.853808  0.7321240 0.4279546 2.107592  0.7531505 0.000000       0.000000  
1 1 1 2  0  47  o 3.681415  0.4477924 11.31445       2.456505  12.10808       3.452918  10.50113       3.495520  3.797475  0.5845804 3.565354  0.6784822 0.000000       0.000000  
1 1 1 2  0  48  o 4.396924  0.2977461 20.49990       2.562769  20.85049       3.624358  20.14933       3.624248  4.437981  0.4167812 4.355867  0.4253286 0.000000       0.000000  
1 1 1 2  0  49  o 2.152569  0.5365374 3.497105       2.106291  5.315621       3.158792  2.041221       2.826348  2.556120  0.8147676 1.749018  0.6983146 0.000000       0.000000  
1 1 1 2  0  50  o 2.088619  0.5185654 3.094689       1.725279  2.567875       2.030823  4.461049       3.270591  1.833534  0.6411432 2.343704  0.8152152 0.000000       0.000000  
1 1 1 2  0  51  o 1.516459  0.6067987 1.436281       2.141583  1.436281       2.141583  0.000000       0.000000  1.516459  0.6067987 1.516459  0.6067987 0.000000       0.000000  
1 1 1 2  0  52  o 1.111118  0.5229769 -0.2927918     2.163615  -0.2927918     2.163615  0.000000       0.000000  1.111118  0.5229769 1.111118  0.5229769 0.000000       0.000000  
1 1 1 2  0  53  o 3.664693  0.3710935 14.27283       2.655948  14.27283       2.655948  0.000000       0.000000  3.664693  0.3710935 3.664693  0.3710935 0.000000       0.000000  
1 1 1 2  0  54  o 1.178308  0.3953343 -0.1396526     1.730825  0.6636897      2.045848  -2.162466      3.246392  1.277846  0.5534122 1.078770  0.5647050 0.000000       0.000000  
1 1 1 2  0  55  o 1.471336  0.4549532 -0.4836971     1.857189  -2.457741      2.235496  3.913912       3.336597  0.7940397 0.4370863 2.148632  0.7980508 0.000000       0.000000  
1 1 1 2  0  56  o 2.799162  0.5044413 7.354559       1.993515  8.026900       2.369467  5.725589       3.688182  3.065102  0.5114666 2.533222  0.8696241 0.000000       0.000000  
1 1 1 2  0  57  o 1.941698  0.4823965 2.390667       1.881907  -0.4915552E-01 2.394624  6.331475       3.043343  1.172544  0.5510710 2.710852  0.7919255 0.000000       0.000000  
1 1 1 2  0  58  o 1.910839  0.5078321 3.228297       1.954345  3.710003       2.322775  2.060738       3.616227  2.104514  0.6960569 1.717165  0.7396476 0.000000       0.000000  
1 1 1 2  0  59  o 1.339529  0.4373904 -1.363287      1.950687  -3.828917      2.402708  3.404493       3.341143  0.7074351 0.4127980 1.971623  0.7712582 0.000000       0.000000  
1 1 1 2  0  60  o 2.675350  0.3332507 28.11380       3.152024  24.33696       4.686177  31.23428       4.259569  0.000000  0.5306296 5.350700  0.4033068 0.000000       0.000000  
1 1 1 2  0  61  f 3.673119  0.5490105 12.48629       2.839846  15.10787       4.155245  10.18854       3.890146  4.032641  0.6866227 3.313596  0.8568544 0.000000       0.000000  
1 1 1 2  0  62  o 1.453883  0.4730024 1.165053       2.395698  0.9085423E-01  3.725704  1.922311       3.128154  1.328851  0.6534404 1.578914  0.6840618 0.000000       0.000000  
1 1 1 2  0  63  o 1.534265  0.4788510 1.791331       2.294693  0.9264906E-01  3.317004  3.350468       3.177840  1.241903  0.6133610 1.826627  0.7355144 0.000000       0.000000  
1 1 1 2  1  -63 o 1.340473  0.3812737 2.178745       1.776939  4.164916       2.358371  -0.4295330     2.702594  1.621756  0.5773979 1.059190  0.4980866 0.5625658      0.7625474 
1 1 1 2  1  -62 o 1.443419  0.3685396 2.836898       1.487189  1.206147       2.353426  3.921030       1.918880  1.204058  0.5236520 1.682779  0.5187238 -0.4787210     0.7370793 
1 1 1 2  1  -61 o 4.245769  0.2575490 20.50501       2.178507  21.85421       3.040045  19.08082       3.123395  4.416753  0.3441493 4.074785  0.3832588 0.3419676      0.5150981 
1 1 1 2  1  -60 o 5.466206  0.1967381 32.27892       2.101156  33.27277       2.730330  30.83553       3.290393  5.613998  0.2431716 5.318414  0.3093397 0.2955842      0.3934761 
1 1 1 2  1  -59 o 1.395368  0.3554711 2.051823       1.535906  3.969398       1.953805  -1.050030      2.484939  1.752321  0.5199659 1.038415  0.4848447 0.7139058      0.7109423 
1 1 1 2  1  -58 o 1.134550  0.3390940 0.3318648      1.398699  -1.089825      1.900225  2.012941       2.066314  0.9100758 0.4246062 1.359025  0.5288181 -0.4489490     0.6781881 
1 1 1 2  1  -57 o 2.885605  0.2974563 9.408104       1.688146  9.124557       2.189491  9.823766       2.650947  2.862577  0.3824334 2.908632  0.4557034 -0.4605436E-01 0.5949125 
1 1 1 2  1  -56 o 6.168787  0.2400880 43.44252       2.523014  46.04141       2.958531  36.51276       4.831052  6.664633  0.2219575 5.672941  0.4257978 0.9916916      0.4801760 
1 1 1 2  1  -55 o 1.558615  0.3652946 2.368630       1.482450  0.3857522      1.945437  5.114373       2.289282  1.105273  0.4783888 2.011956  0.5521820 -0.9066823     0.7305893 
1 1 1 2  1  -54 o 1.571802  0.3974953 2.865060       1.613485  3.489609       2.166920  2.087933       2.417160  1.695513  0.5546900 1.448092  0.5694990 0.2474214      0.7949907 
1 1 1 2  1  -53 o 2.651772  0.3251913 8.258864       1.592305  6.305722       2.509814  9.574596       2.059958  2.298598  0.5527316 3.004946  0.3427613 -0.7063482     0.6503826 
1 1 1 2  1  -52 o 4.468834  0.2067339 20.99518       1.788773  19.67037       2.859232  21.84715       2.292906  4.328380  0.3302889 4.609289  0.2487266 -0.2809086     0.4134679 
1 1 1 2  1  -51 o 1.534255  0.3653944 2.621253       1.365957  3.243058       1.738194  1.617178       2.208789  1.685783  0.4877424 1.382726  0.5442057 0.3030567      0.7307889 
1 1 1 2  1  -50 o 1.762554  0.3617634 3.515173       1.360192  2.693866       1.806705  4.589749       2.066586  1.546574  0.5065176 1.978534  0.5166537 -0.4319602     0.7235269 
1 1 1 2  1  -49 o 4.145860  0.2323343 18.18429       1.911740  15.86241       2.720846  20.44824       2.686693  3.867974  0.3517146 4.423746  0.3036672 -0.5557718     0.4646687 
1 1 1 2  1  -48 o 9.157509  0.1590573 85.94209       2.840376  84.08243       4.521485  87.15439       3.650608  9.053535  0.2497083 9.261482  0.1970855 -0.2079477     0.3181146 
1 1 1 2  1  -47 o 2.031185  0.3795564 4.678513       1.567057  5.038507       2.238935  4.332807       2.194053  2.108302  0.5312106 1.954067  0.5422798 0.1542351      0.7591127 
1 1 1 2  1  -46 o 1.362128  0.3522777 1.652909       1.245650  1.265916       1.643448  2.175390       1.909589  1.246940  0.4751222 1.477316  0.5202472 -0.2303760     0.7045554 
1 1 1 2  1  -45 o 6.060853  0.1661940 37.05656       1.983072  35.73685       2.566866  39.01041       3.123266  5.935797  0.2162192 6.185909  0.2524500 -0.2501116     0.3323880 
1 1 1 2  1  -44 o 7.757418  0.1555257 60.90715       2.365595  62.53651       3.754086  59.83408       3.046553  7.831211  0.2396874 7.683625  0.1982497 0.1475859      0.3110515 
1 1 1 2  1  -43 o 6.077168  0.1655225 38.04729       1.960838  36.05851       3.095959  39.37943       2.533833  5.928112  0.2611252 6.226224  0.2034807 -0.2981124     0.3310450 
1 1 1 2  1  -42 o 1.056023  0.3111105 0.1465081      1.070926  1.199965       1.786187  -0.4447039     1.338105  1.256712  0.4909297 0.8553338 0.3822918 0.4013783      0.6222210 
1 1 1 2  1  -41 o 6.714730  0.1391247 45.59686       1.866679  47.46327       2.627306  43.69427       2.652643  6.855392  0.1916233 6.574067  0.2017505 0.2813253      0.2782495 
1 1 1 2  1  -40 o 2.806027  0.2143733 8.427631       1.132511  5.459339       1.654616  11.04387       1.553398  2.307032  0.3586027 3.305022  0.2350056 -0.9979904     0.4287465 
1 1 1 2  1  -39 o 2.877777  0.1969912 8.385097       1.129938  9.319409       1.619580  7.499031       1.577209  3.035445  0.2667781 2.720109  0.2899164 0.3153355      0.3939823 
1 1 1 2  1  -38 o 2.212020  0.2444017 5.082269       1.047942  4.657688       1.535817  5.452161       1.433496  2.105551  0.3786271 2.318489  0.3091445 -0.2129378     0.4888034 
1 1 1 2  1  -37 o 4.012212  0.1609141 16.20387       1.290285  17.06587       1.861091  15.40609       1.790435  4.115017  0.2261340 3.909406  0.2289907 0.2056117      0.3218281 
1 1 1 2  1  -36 o 6.644792  0.1361637 44.47530       1.807837  42.87212       2.579540  46.02285       2.534393  6.525878  0.1976393 6.763705  0.1873524 -0.2378268     0.2723275 
1 1 1 2  1  -35 o 5.998307  0.1370201 36.26798       1.642845  36.29248       2.363711  36.24508       2.284958  5.999466  0.1969934 5.997147  0.1905037 0.2319336E-02  0.2740403 
1 1 1 2  1  -34 o 1.992188  0.2437492 4.250030       0.9296209 3.301761       1.339154  5.132019       1.291506  1.746065  0.3929661 2.238311  0.2885000 -0.4922456     0.4874983 
1 1 1 2  1  -33 o 5.105979  0.1419483 26.46225       1.445974  24.54212       2.056828  28.33853       2.033208  4.919721  0.2090392 5.292238  0.1920934 -0.3725176     0.2838966 
1 1 1 2  1  -32 o 9.442369  0.1319630 90.01786       2.491824  91.46857       3.522671  88.56501       3.525273  9.519278  0.1850283 9.365459  0.1882061 0.1538181      0.2639261 
1 1 1 2  1  -31 o 1.224893  0.2819696 1.444334       0.8890553 2.331662       1.135917  0.4129696E-01  1.428364  1.477677  0.3816746 0.9721092 0.4151528 0.5055681      0.5639392 
1 1 1 2  1  -30 o 1.260656  0.2982028 1.406562       0.8814527 0.9180848      1.123543  2.188464       1.421489  1.067203  0.3957703 1.454108  0.4461677 -0.3869046     0.5964057 
1 1 1 2  1  -29 o 0.8620250 0.2490963 -1.473273      0.8905553 -4.052699      1.232767  1.342093       1.287914  0.5072733 0.2560640 1.216777  0.4273490 -0.7095036     0.4981926 
1 1 1 2  1  -28 o 11.03209  0.1458496 121.6807       3.158484  124.6095       4.995051  119.7296       4.077013  11.13857  0.2242231 10.92560  0.1865808 0.2129736      0.2916991 
1 1 1 2  1  -27 o 6.681950  0.1575436 44.81083       2.104769  44.39774       3.005273  45.20852       2.948717  6.651397  0.2259130 6.712502  0.2196436 -0.6110573E-01 0.3150873 
1 1 1 2  1  -26 o 2.977923  0.1872466 8.938653       1.109944  8.007436       1.579194  9.847804       1.560370  2.823350  0.2796667 3.132496  0.2490618 -0.3091457     0.3744933 
1 1 1 2  1  -25 o 8.443627  0.1424069 71.64781       2.353976  72.46677       3.042378  70.42621       3.715728  8.505772  0.1788420 8.381483  0.2216629 0.1242886      0.2848138 
1 1 1 2  1  -24 o 1.378443  0.3289024 1.787142       1.043955  1.851105       1.288457  1.664904       1.781180  1.361305  0.4259563 1.395582  0.5012668 -0.3427720E-01 0.6578048 
1 1 1 2  1  -23 o 7.519282  0.1418877 56.70938       2.085910  56.30013       3.313813  56.97795       2.684453  7.495382  0.2210570 7.543183  0.1779390 -0.4780149E-01 0.2837754 
1 1 1 2  1  -22 o 1.129962  0.2587902 1.271453       0.6860788 0.5706422      1.179447  1.629859       0.8434632 1.008162  0.3973900 1.251762  0.3316182 -0.2436001     0.5175804 
1 1 1 2  1  -21 o 12.55268  0.1631978 157.8987       4.097040  159.4672       5.809795  156.3471       5.778512  12.61475  0.2302778 12.49062  0.2313141 0.1241350      0.3263956 
1 1 1 2  1  -20 o 12.05869  0.1470360 145.4018       3.479901  144.3572       4.499268  146.9570       5.489901  12.00677  0.1873638 12.11062  0.2266565 -0.1038513     0.2940720 
1 1 1 2  1  -19 o 6.797532  0.1519898 46.26812       2.064577  48.96187       2.951378  43.68680       2.889122  6.991413  0.2110717 6.603651  0.2187518 0.3877621      0.3039796 
1 1 1 2  1  -18 o 1.117742  0.2401359 1.288116       0.6274739 0.4121389      1.037728  1.792967       0.7878058 0.9248628 0.3700955 1.310621  0.3060887 -0.3857583     0.4802718 
1 1 1 2  1  -17 o 2.423575  0.1713495 5.886062       0.8017956 5.887231       1.318762  5.885376       1.009890  2.423090  0.2721240 2.424061  0.2083053 -0.9710789E-03 0.3426990 
1 1 1 2  1  -16 o 6.833842  0.1378357 46.74581       1.850947  46.87171       2.903419  46.65960       2.402438  6.840723  0.2122159 6.826962  0.1759522 0.1376057E-01  0.2756715 
1 1 1 2  1  -15 o 9.353300  0.1415335 87.29827       2.598417  89.21288       4.108728  86.02216       3.354395  9.437232  0.2176872 9.269367  0.1809398 0.1678648      0.2830670 
1 1 1 2  1  -14 o 2.008099  0.1794748 4.099283       0.6988018 3.791876       1.112816  4.299426       0.8979173 1.944431  0.2861548 2.071768  0.2167032 -0.1273370     0.3589496 
1 1 1 2  1  -13 o 5.213467  0.1498232 27.22459       1.562014  27.16495       2.224786  27.28258       2.193588  5.207767  0.2136027 5.219166  0.2101474 -0.1139927E-01 0.2996465 
1 1 1 2  1  -12 f 26.39390  0.2832300 703.5571       13.97737  692.2302       24.49381  709.0267       17.02078  26.20866  0.4672845 26.57913  0.3201908 -0.3704643     0.5664600 
1 1 1 2  1  -11 o 18.87993  0.2682850 357.2184       10.10474  395.0927       14.69518  323.2488       13.91707  19.82864  0.3705543 17.93122  0.3880681 1.897417       0.5365700 
1 1 1 2  1  -10 o 0.8762261 0.2520110 0.3069049      0.6858743 -0.9142931E-01 1.149068  0.5273763      0.8548656 0.8621067 0.3703728 0.8903455 0.3418511 -0.2823877E-01 0.5040220 
1 1 1 2  1  -9  o 8.007120  0.2183466 63.57751       3.458380  78.46526       5.178858  51.59491       4.646166  8.844623  0.2927687 7.169618  0.3240177 1.675004       0.4366933 
1 1 1 2  1  -8  o 23.21860  0.2985297 540.3709       13.80921  611.8875       20.17116  477.2858       18.94482  24.66331  0.4089305 21.77389  0.4350353 2.889414       0.5970593 
1 1 1 2  1  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  1  6   o 2.693680  0.3655854 7.290317       1.969540  7.290317       1.969540  0.000000       0.000000  2.693680  0.3655854 ?         ?         ?              ?         
1 1 1 2  1  7   o 36.11873  0.5797793 1320.120       41.88178  1320.120       41.88178  0.000000       0.000000  36.11873  0.5797793 ?         ?         ?              ?         
1 1 1 2  1  8   o 20.18040  0.2823019 409.4193       11.39007  414.3629       16.35940  404.7682       15.86783  20.29752  0.4029901 20.06327  0.3954447 0.2342415      0.5646039 
1 1 1 2  1  9   o 14.87554  0.2489515 221.9284       7.379344  249.3418       10.66140  196.7170       10.22425  15.75860  0.3382725 13.99249  0.3653480 1.766115       0.4979031 
1 1 1 2  1  10  o 1.205195  0.2853418 1.153602       0.8664188 2.218370       1.293324  0.2866862      1.166993  1.467635  0.4195721 0.9427547 0.3868322 0.5248805      0.5706837 
1 1 1 2  1  11  o 9.617525  0.2234383 93.06153       4.286222  88.37701       6.188591  97.38043       5.942183  9.382798  0.3297839 9.852252  0.3015647 -0.4694538     0.4468766 
1 1 1 2  1  12  o 6.349085  0.2172101 40.66859       2.742602  36.65108       3.945044  44.42649       3.815451  6.042571  0.3264375 6.655600  0.2866347 -0.6130290     0.4344202 
1 1 1 2  1  13  o 14.89482  0.1734900 222.3583       5.167202  227.4777       7.309368  217.2442       7.305689  15.06657  0.2425691 14.72306  0.2481036 0.3435097      0.3469800 
1 1 1 2  1  14  o 0.9074727 0.2296264 0.5249535      0.5339734 1.198961       0.8879185 0.1430960      0.6683308 1.106520  0.3545108 0.7084252 0.2919507 0.3980950      0.4592528 
1 1 1 2  1  15  o 8.571826  0.1414967 73.83472       2.369145  72.38494       3.761377  74.78813       3.050239  8.500468  0.2212453 8.643184  0.1764535 -0.1427155     0.2829935 
1 1 1 2  1  16  o 14.22285  0.1544325 201.4002       4.309907  208.9043       6.844400  196.4697       5.548000  14.43886  0.2370132 14.00683  0.1980462 0.4320288      0.3088650 
1 1 1 2  1  17  o 8.556105  0.1782355 72.66026       2.621127  74.78188       5.338152  71.98624       3.008814  8.632607  0.3091854 8.479602  0.1774148 0.1530056      0.3564711 
1 1 1 2  1  18  o 0.9130575 0.2253671 0.6808623      0.5272157 1.095666       0.7543830 0.2848389      0.7371081 1.048245  0.3255939 0.7778699 0.3116888 0.2703751      0.4507341 
1 1 1 2  1  19  o 7.469681  0.1498249 55.88813       2.238089  56.93257       3.176110  54.85801       3.154275  7.539070  0.2106433 7.400292  0.2131183 0.1387782      0.2996498 
1 1 1 2  1  20  o 5.220321  0.1382118 27.31583       1.413685  27.41248       1.826338  27.17137       2.232889  5.232628  0.1745144 5.208014  0.2143704 0.2461338E-01  0.2764235 
1 1 1 2  1  21  o 3.204024  0.1401913 10.35504       0.8911017 11.66951       1.246606  8.981599       1.274265  3.413807  0.1825830 2.994240  0.2127860 0.4195671      0.2803827 
1 1 1 2  1  22  o 1.330349  0.2249622 1.848776       0.5905441 1.825124       0.8390141 1.871998       0.8313497 1.321930  0.3206346 1.338767  0.3156349 -0.1683760E-01 0.4499243 
1 1 1 2  1  23  o 5.178923  0.1443171 26.41135       1.464804  29.10091       2.361025  24.72828       1.867711  5.388906  0.2190635 4.968940  0.1879386 0.4199667      0.2886342 
1 1 1 2  1  24  o 13.17005  0.1511422 172.8275       3.905267  178.8418       6.201393  168.8749       5.027341  13.35631  0.2321521 12.98378  0.1936008 0.3725281      0.3022844 
1 1 1 2  1  25  o 6.709262  0.1897923 44.39666       2.387645  47.41938       4.245308  42.99815       2.887632  6.869380  0.3090023 6.549144  0.2204587 0.3202367      0.3795846 
1 1 1 2  1  26  o 2.596546  0.2022686 6.774775       1.050068  6.741880       1.501952  6.806226       1.468650  2.590212  0.2899283 2.602879  0.2821203 -0.1266670E-01 0.4045371 
1 1 1 2  1  27  o 6.872075  0.1568253 47.38664       2.154706  49.03120       3.060287  45.76988       3.034310  6.990619  0.2188853 6.753531  0.2246462 0.2370882      0.3136505 
1 1 1 2  1  28  o 6.770021  0.1430752 45.98993       1.894954  46.02600       3.010834  45.96627       2.438497  6.769727  0.2223749 6.770316  0.1800874 -0.5893707E-03 0.2861504 
1 1 1 2  1  29  o 7.726360  0.1274385 59.91900       1.969100  59.14201       2.788834  60.69144       2.780641  7.676184  0.1816550 7.776536  0.1787840 -0.1003523     0.2548770 
1 1 1 2  1  30  o 2.482131  0.2074193 6.343565       1.000588  6.739244       1.296995  5.761873       1.572584  2.583611  0.2510042 2.380650  0.3302846 0.2029607      0.4148386 
1 1 1 2  1  31  o 1.529152  0.2997409 2.497435       0.9385878 2.526413       1.217154  2.454924       1.474204  1.536477  0.3941595 1.521827  0.4516821 0.1465011E-01  0.5994818 
1 1 1 2  1  32  o 5.646112  0.1539041 32.37807       1.700009  32.71505       2.194816  31.87275       2.687741  5.690723  0.1928416 5.601501  0.2399126 0.8922243E-01  0.3078083 
1 1 1 2  1  33  o 5.929369  0.1362858 35.58553       1.615699  34.90289       2.296984  36.25405       2.273090  5.872032  0.1955868 5.986707  0.1898448 -0.1146746     0.2725716 
1 1 1 2  1  34  o 1.234121  0.2897014 1.477544       0.8418403 2.005073       1.268248  1.062035       1.125566  1.374544  0.4213794 1.093698  0.3976771 0.2808465      0.5794028 
1 1 1 2  1  35  o 5.707911  0.1397418 32.85133       1.594909  32.79618       2.231198  32.90895       2.280702  5.703496  0.1955991 5.712327  0.1996298 -0.8831501E-02 0.2794836 
1 1 1 2  1  36  o 1.520731  0.2949301 2.459729       0.9863237 3.536111       1.352760  1.238041       1.441179  1.825289  0.3827857 1.216172  0.4487875 0.6091163      0.5898603 
1 1 1 2  1  37  o 6.823846  0.1372374 46.83220       1.872938  46.42731       2.642399  47.24099       2.655115  6.794130  0.1944619 6.853562  0.1937033 -0.5943155E-01 0.2744747 
1 1 1 2  1  38  o 1.621536  0.3071273 2.734903       1.044256  1.831879       1.429715  3.767524       1.528869  1.361584  0.4508094 1.881488  0.4172283 -0.5199045     0.6142545 
1 1 1 2  1  39  f 1.930040  0.2677864 3.930004       1.007771  3.173812       1.446104  4.644006       1.405184  1.723588  0.4227219 2.136493  0.3288531 -0.4129052     0.5355727 
1 1 1 2  1  40  o 4.468122  0.1748271 19.96629       1.545507  18.66312       2.017589  21.81682       2.404260  4.296452  0.2347971 4.639793  0.2590913 -0.3433414     0.3496541 
1 1 1 2  1  41  o 4.739303  0.1541719 22.74954       1.461246  22.77839       2.078541  22.72136       2.054694  4.741960  0.2191647 4.736646  0.2168933 0.5313873E-02  0.3083438 
1 1 1 2  1  42  o 2.328462  0.2914393 6.267657       1.233308  4.339061       1.993294  7.463940       1.569884  1.963475  0.5047953 2.693449  0.2914263 -0.7299732     0.5828786 
1 1 1 2  1  43  o 1.229970  0.3454110 1.081211       1.265094  1.111156       1.708475  1.044860       1.882367  1.218301  0.4788975 1.241639  0.4978879 -0.2333796E-01 0.6908221 
1 1 1 2  1  44  o 7.444239  0.1730524 56.56745       2.575891  57.43408       3.624288  55.68282       3.661719  7.503838  0.2414957 7.384641  0.2479281 0.1191969      0.3461047 
1 1 1 2  1  45  o 4.703794  0.2006422 22.67516       1.887069  23.13208       2.659639  22.21195       2.677890  4.753092  0.2797799 4.654495  0.2876671 0.9859705E-01  0.4012844 
1 1 1 2  1  46  o 3.550460  0.2218014 12.89308       1.543428  12.55362       1.982973  13.41478       2.458302  3.501029  0.2831986 3.599892  0.3414412 -0.9886312E-01 0.4436029 
1 1 1 2  1  47  o 2.236800  0.3165199 5.619421       1.348528  4.594048       2.138259  6.296589       1.737672  2.015196  0.5252022 2.458404  0.3534147 -0.4432080     0.6330398 
1 1 1 2  1  48  o 3.526629  0.2265410 12.96914       1.527742  12.94635       2.558027  12.98178       1.904757  3.502727  0.3651479 3.550530  0.2682356 -0.4780340E-01 0.4530821 
1 1 1 2  1  49  o 2.721380  0.2872782 8.478367       1.405178  6.753534       2.316674  9.482281       1.767419  2.425805  0.4942835 3.016955  0.2929143 -0.5911493     0.5745564 
1 1 1 2  1  50  o 1.030599  0.3204370 -0.2146023     1.300924  -0.9773611     1.899853  0.4587776      1.785075  0.9529541 0.4374842 1.108244  0.4683238 -0.1552896     0.6408741 
1 1 1 2  1  51  o 1.550304  0.3699601 2.657446       1.328188  2.349600       2.314873  2.808526       1.621676  1.522227  0.5673759 1.578380  0.4749385 -0.5615234E-01 0.7399203 
1 1 1 2  1  52  o 2.956657  0.2600219 9.194296       1.483443  9.626799       2.460127  8.947188       1.859545  2.989019  0.4115275 2.924294  0.3179476 0.6472516E-01  0.5200438 
1 1 1 2  1  53  o 3.344838  0.2231588 11.09014       1.401476  13.76723       2.549736  9.931198       1.677627  3.596168  0.3545074 3.093509  0.2711528 0.5026584      0.4463176 
1 1 1 2  1  54  o 0.9579614 0.2977036 -0.1215649     1.121200  -0.9479190     1.751422  0.4522346      1.459445  0.9023356 0.4163561 1.013587  0.4256257 -0.1112517     0.5954071 
1 1 1 2  1  55  o 1.778890  0.3886879 3.929929       1.508290  3.593403       1.980687  4.394426       2.327008  1.704453  0.5272778 1.853328  0.5712193 -0.1488751     0.7773759 
1 1 1 2  1  56  o 2.333580  0.3915206 6.921340       1.804706  6.187009       2.640410  7.565167       2.472351  2.176985  0.5911791 2.490176  0.5134791 -0.3131917     0.7830412 
1 1 1 2  1  57  o 1.117526  0.3511179 -0.5210633     1.638727  1.539199       2.437000  -2.221572      2.214031  1.335914  0.5546204 0.8991373 0.4307334 0.4367768      0.7022358 
1 1 1 2  1  58  o 1.824271  0.4223777 4.504889       1.777532  4.261425       2.485312  4.759851       2.543312  1.778235  0.5945823 1.870306  0.6000696 -0.9207118E-01 0.8447554 
1 1 1 2  1  59  f 0.9859596 0.3274798 -1.358522      1.654356  -0.6610079     2.325021  -2.073825      2.354482  1.041194  0.4801782 0.9307258 0.4454223 0.1104679      0.6549596 
1 1 1 2  1  60  o 2.526305  0.3768988 8.232885       1.846023  9.172071       2.635538  7.328328       2.586496  2.701254  0.5064424 2.351355  0.5583251 0.3498993      0.7537975 
1 1 1 2  1  61  o 2.773377  0.3305613 10.02906       1.608384  7.443784       2.706905  11.43987       1.999649  2.318035  0.5841148 3.228719  0.3096660 -0.9106843     0.6611226 
1 1 1 2  1  62  o 1.850626  0.3316900 4.820814       1.368938  2.579792       2.196815  6.243459       1.750325  1.392941  0.5443614 2.308311  0.3791355 -0.9153697     0.6633800 
1 1 1 2  1  63  o 0.9007909 0.2940257 -0.9405686     1.349162  -3.383990      2.101281  0.7732506      1.759817  0.7550802 0.3737840 1.046502  0.4539713 -0.2914214     0.5880514 
1 1 1 2  2  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  2  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  2  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  2  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 2  2  4   o 23.18521  0.4533540 541.4735       21.02221  541.4735       21.02221  0.000000       0.000000  23.18521  0.4533540 ?         ?         ?              ?         
1 1 1 2  2  5   o 7.384547  0.3473078 54.76491       5.129421  54.76491       5.129421  0.000000       0.000000  7.384547  0.3473078 ?         ?         ?              ?         
1 1 1 2  2  6   o 1.275815  0.4525550 1.415638       1.447506  1.415638       1.447506  0.000000       0.000000  1.275815  0.4525550 ?         ?         ?              ?         
1 1 1 2  2  7   o 13.22394  0.2455640 174.7723       6.474565  186.2560       9.630442  165.3007       8.746139  13.61738  0.3536085 12.83051  0.3408337 0.7868710      0.4911279 
1 1 1 2  2  8   o 31.82838  0.3687709 1021.320       23.45551  1078.401       33.87079  968.7244       32.51305  32.68357  0.5181624 30.97320  0.5248577 1.710365       0.7375417 
1 1 1 2  2  9   o 15.05426  0.2512894 226.2764       7.543118  248.7992       11.17663  207.4357       10.22230  15.73816  0.3550805 14.37037  0.3556729 1.367788       0.5025787 
1 1 1 2  2  10  o 2.171521  0.2878519 4.898553       1.204646  4.402270       1.830357  5.277794       1.600033  2.050659  0.4578663 2.292383  0.3489890 -0.2417238     0.5757038 
1 1 1 2  2  11  o 27.91855  0.2882424 772.8417       15.18745  817.7964       26.59854  751.0953       18.49966  28.48668  0.4668592 27.35042  0.3381970 1.136267       0.5764848 
1 1 1 2  2  12  f 10.17413  0.1621335 103.7628       3.296649  99.20336       4.665057  108.3109       4.659279  9.950326  0.2344173 10.39793  0.2240483 -0.4476080     0.3242670 
1 1 1 2  2  13  o 16.73352  0.1826157 280.6947       6.111158  276.7851       8.642840  284.6036       8.642126  16.61671  0.2600647 16.85033  0.2564378 -0.2336197     0.3652314 
1 1 1 2  2  14  o 4.383861  0.1505482 19.39405       1.281028  18.63342       2.057387  19.87565       1.637092  4.312221  0.2385530 4.455500  0.1837159 -0.1432786     0.3010964 
1 1 1 2  2  15  o 5.562981  0.1437545 31.09484       1.556160  30.54728       2.497842  31.44217       1.989414  5.521834  0.2261786 5.604128  0.1774954 -0.8229399E-01 0.2875090 
1 1 1 2  2  16  o 24.88901  0.2693842 619.5225       12.60446  632.2638       22.05979  613.3466       15.35842  25.05592  0.4402111 24.72210  0.3106213 0.3338146      0.5387684 
1 1 1 2  2  17  f 7.417180  0.1943066 55.59350       2.662133  54.05292       4.758356  56.29541       3.211823  7.337730  0.3242390 7.496629  0.2142179 -0.1588984     0.3886132 
1 1 1 2  2  18  o 1.132079  0.2679234 1.237224       0.7866755 -0.8349906     1.628810  1.867659       0.8984070 0.9263195 0.4172735 1.337839  0.3361765 -0.4115195     0.5358468 
1 1 1 2  2  19  o 6.023394  0.1410520 36.74738       1.661360  38.50463       2.165211  34.23173       2.590645  6.201553  0.1745700 5.845235  0.2216031 0.3563175      0.2821040 
1 1 1 2  2  20  o 8.624987  0.1430115 74.78877       2.415049  73.12827       3.805457  75.90852       3.124991  8.543033  0.2227228 8.706942  0.1794540 -0.1639090     0.2860231 
1 1 1 2  2  21  o 7.899315  0.1277673 62.57318       2.013786  67.63863       2.851460  57.53280       2.844399  8.219134  0.1734648 7.579496  0.1876377 0.6396379      0.2555346 
1 1 1 2  2  22  o 1.943640  0.2340837 3.698643       0.8741170 4.688938       1.422344  3.097629       1.108063  2.160286  0.3292026 1.726995  0.3328759 0.4332908      0.4681675 
1 1 1 2  2  23  o 4.156098  0.1747698 17.46934       1.439971  15.24832       2.076051  19.52853       1.998989  3.898410  0.2662689 4.413786  0.2264483 -0.5153761     0.3495396 
1 1 1 2  2  24  o 7.713790  0.1596738 59.66330       2.463108  58.70546       3.486026  60.61820       3.480701  7.651784  0.2277917 7.775797  0.2238163 -0.1240129     0.3193475 
1 1 1 2  2  25  o 4.623631  0.2171448 22.25455       1.850371  19.44738       3.220826  23.63751       2.260676  4.392981  0.3665878 4.854282  0.2328538 -0.4613013     0.4342896 
1 1 1 2  2  26  o 1.767362  0.2689715 3.268302       0.9227714 3.557521       1.328000  2.998290       1.283147  1.844986  0.3727238 1.689739  0.3878913 0.1552464      0.5379431 
1 1 1 2  2  27  o 7.296863  0.1578383 53.47612       2.303014  54.05934       3.237295  52.87852       3.276975  7.337506  0.2205991 7.256220  0.2258045 0.8128548E-01  0.3156765 
1 1 1 2  2  28  o 2.628347  0.1795318 6.927159       0.9397161 7.889913       1.373200  6.079199       1.288736  2.800011  0.2452134 2.456683  0.2622919 0.3433280      0.3590636 
1 1 1 2  2  29  o 1.880735  0.2329219 3.716772       0.8421001 3.042929       1.227896  4.315128       1.157076  1.695771  0.3722523 2.065698  0.2800690 -0.3699275     0.4658437 
1 1 1 2  2  30  o 1.198152  0.3233769 1.058994       1.084689  0.7357960      1.523216  1.391493       1.544978  1.127060  0.4492668 1.269243  0.4652416 -0.1421832     0.6467537 
1 1 1 2  2  31  o 1.241300  0.3146963 1.365430       0.9731217 1.134499       1.242442  1.731923       1.565189  1.140714  0.4173497 1.341886  0.4711203 -0.2011716     0.6293927 
1 1 1 2  2  32  o 2.947863  0.2190054 9.353983       1.221938  10.65698       1.574045  7.377774       1.938482  3.234506  0.2433208 2.661221  0.3642092 0.5732849      0.4380107 
1 1 1 2  2  33  o 8.105539  0.1328232 66.40186       2.152851  68.10528       3.061145  64.73479       3.028304  8.209023  0.1864500 8.002055  0.1892204 0.2069683      0.2656463 
1 1 1 2  2  34  o 2.838428  0.1914777 8.258887       1.076258  7.027102       1.535084  9.449734       1.509359  2.624645  0.2924364 3.052211  0.2472566 -0.4275658     0.3829554 
1 1 1 2  2  35  o 5.220919  0.1450933 27.46630       1.514916  27.80153       2.138952  27.12889       2.145893  5.253191  0.2035860 5.188646  0.2067874 0.6454515E-01  0.2901866 
1 1 1 2  2  36  o 6.226905  0.1398778 39.01731       1.741701  38.15136       2.462116  39.88469       2.464158  6.157330  0.1999337 6.296479  0.1956775 -0.1391492     0.2797556 
1 1 1 2  2  37  o 8.552773  0.1348291 73.54799       2.306105  72.25242       3.256302  74.85159       3.266371  8.476871  0.1920698 8.628675  0.1892742 -0.1518049     0.2696582 
1 1 1 2  2  38  o 2.862320  0.2013994 8.307752       1.151029  8.591929       1.601272  8.003928       1.655693  2.914275  0.2747290 2.810366  0.2945689 0.1039088      0.4027987 
1 1 1 2  2  39  o 2.157645  0.2708387 4.983671       1.112283  6.540698       1.566778  3.401639       1.579309  2.536021  0.3089048 1.779269  0.4449633 0.7567513      0.5416775 
1 1 1 2  2  40  o 1.132083  0.3086993 0.9375663      0.9897546 1.032741       1.383799  0.8378813      1.416213  1.149307  0.4364427 1.114859  0.4366909 0.3444874E-01  0.6173987 
1 1 1 2  2  41  o 3.552286  0.2038198 12.90028       1.430198  13.25268       2.214126  12.64796       1.873493  3.587148  0.3086192 3.517424  0.2663161 0.6972432E-01  0.4076397 
1 1 1 2  2  42  o 1.679505  0.3396199 3.152174       1.185824  3.097524       1.870293  3.188912       1.533443  1.666118  0.5118704 1.692892  0.4464924 -0.2677488E-01 0.6792399 
1 1 1 2  2  43  o 5.951756  0.2312586 37.09202       2.562191  35.99527       4.490831  37.62132       3.119789  5.843199  0.3842785 6.060312  0.2573950 -0.2171135     0.4625172 
1 1 1 2  2  44  o 8.437685  0.1534400 71.64716       2.549718  68.91310       3.301110  75.69019       4.014303  8.249151  0.2000878 8.626218  0.2326804 -0.3770666     0.3068799 
1 1 1 2  2  45  o 2.042299  0.3267522 4.465682       1.305316  3.395724       1.720699  5.916048       2.003367  1.753752  0.4776529 2.330846  0.4459998 -0.5770934     0.6535044 
1 1 1 2  2  46  o 0.9931310 0.3115880 -0.3985465     1.228608  -0.3275551E-01 1.588530  -0.9431029     1.938207  1.000166  0.4325907 0.9860963 0.4485685 0.1406956E-01  0.6231760 
1 1 1 2  2  47  o 2.291097  0.2856941 5.637689       1.281804  5.359536       1.793031  5.928419       1.833123  2.212639  0.4205527 2.369555  0.3868074 -0.1569164     0.5713882 
1 1 1 2  2  48  o 2.493314  0.3383248 6.955581       1.649593  8.012578       2.378270  5.975601       2.289987  2.713605  0.4382123 2.273023  0.5155819 0.4405820      0.6766496 
1 1 1 2  2  49  o 2.502279  0.3299958 7.030710       1.616339  6.498262       2.268644  7.579622       2.303450  2.375123  0.4936942 2.629434  0.4380126 -0.2543106     0.6599917 
1 1 1 2  2  50  o 1.429801  0.3728334 1.909040       1.447769  2.987481       2.114888  0.9579582      1.986087  1.626326  0.5484623 1.233275  0.5051812 0.3930511      0.7456667 
1 1 1 2  2  51  o 1.699964  0.3943152 3.238345       1.624191  4.475703       2.247294  1.885237       2.350057  1.951705  0.5513836 1.448223  0.5638388 0.5034817      0.7886305 
1 1 1 2  2  52  o 2.159850  0.4205352 5.436849       1.666778  5.871071       3.557050  5.314681       1.886737  2.147938  0.7110670 2.171762  0.4492029 -0.2382350E-01 0.8410705 
1 1 1 2  2  53  o 5.275641  0.2727236 32.62368       2.287215  25.53745       4.704061  34.81762       2.617444  4.733396  0.4969013 5.817887  0.2249480 -1.084491      0.5454471 
1 1 1 2  2  54  o 1.307342  0.3694502 1.499567       1.439673  1.869537       2.257048  1.245788       1.869329  1.385393  0.5485688 1.229292  0.4950215 0.1561003      0.7389005 
1 1 1 2  2  55  o 4.810133  0.2213554 24.79509       2.128001  26.01697       3.032395  23.60951       2.987015  4.932654  0.3073796 4.687611  0.3186073 0.2450433      0.4427108 
1 1 1 2  2  56  o 3.538960  0.2836545 14.05062       2.003989  13.79615       2.900979  14.28289       2.771584  3.494827  0.4150390 3.583095  0.3867584 -0.8826804E-01 0.5673090 
1 1 1 2  2  57  o 1.808588  0.4194036 4.297173       1.759787  5.127308       2.589862  3.585144       2.398563  1.951681  0.6027979 1.665495  0.5832944 0.2861861      0.8388073 
1 1 1 2  2  58  o 1.294805  0.3389187 0.8783760      1.568425  -3.852319      2.526055  3.846324       2.000822  0.8622398 0.4235418 1.727370  0.5292220 -0.8651304     0.6778374 
1 1 1 2  2  59  o 3.147424  0.2683877 11.07673       1.674621  10.17419       2.198784  12.32337       2.584160  3.010383  0.3652001 3.284465  0.3933913 -0.2740822     0.5367754 
1 1 1 2  2  60  o 4.232218  0.2815272 22.12792       2.035381  24.60147       2.446258  16.56295       3.669219  4.813065  0.2541268 3.651372  0.5024439 1.161693       0.5630544 
1 1 1 2  2  61  o 1.882562  0.3704470 4.776279       1.454460  4.301284       2.096731  5.216834       2.019288  1.770291  0.5416554 1.994834  0.5055029 -0.2245425     0.7408939 
1 1 1 2  2  62  o 0.9244207 0.3052704 -0.6846538     1.386485  -0.8565350     2.105130  -0.5529746     1.842568  0.9373993 0.4404229 0.9114420 0.4228330 0.2595729E-01  0.6105408 
1 1 1 2  2  63  f 1.005344  0.3153412 -0.3128681     1.427778  -2.988527      2.125247  1.888179       1.927563  0.7800047 0.3841909 1.230683  0.5001578 -0.4506781     0.6306825 
1 1 1 3  0  -63 o 1.917750  0.4902345 3.806624       2.132088  0.3589114      3.323299  6.218345       2.779505  1.269885  0.6210247 2.565616  0.7587147 0.000000       0.000000  
1 1 1 3  0  -62 o 1.646822  0.4875003 0.3945635      2.054321  6.196423       3.650124  -2.295179      2.485304  2.458685  0.8596042 0.8349588 0.4601163 0.000000       0.000000  
1 1 1 3  0  -61 o 3.369092  0.4902849 9.516282       2.307098  15.15988       3.899328  6.476507       2.861753  4.043402  0.6186484 2.694781  0.7607833 0.000000       0.000000  
1 1 1 3  0  -60 o 7.067824  0.2442764 52.53445       3.259005  54.94963       5.593753  51.29336       4.009857  7.125590  0.3952928 7.010059  0.2871020 0.000000       0.000000  
1 1 1 3  0  -59 o 2.590011  0.5648503 5.884040       2.093177  6.409677       3.679460  5.632538       2.545145  2.620814  0.8746957 2.559207  0.7149342 0.000000       0.000000  
1 1 1 3  0  -58 o 2.216691  0.5322008 4.636381       2.115873  2.985986       3.563647  5.534957       2.629530  1.891270  0.7709708 2.542111  0.7338628 0.000000       0.000000  
1 1 1 3  0  -57 o 1.086676  0.3815591 -1.181136      1.813697  0.4895291      2.774309  -2.428078      2.396809  1.339346  0.6115878 0.8340060 0.4564096 0.000000       0.000000  
1 1 1 3  0  -56 o 2.650019  0.5438344 5.933887       1.978253  6.332785       3.514550  5.748893       2.393410  2.678870  0.8590473 2.621167  0.6671292 0.000000       0.000000  
1 1 1 3  0  -55 o 2.419295  0.5843720 5.076134       2.353618  5.672234       3.425457  4.543042       3.239371  2.545039  0.8447601 2.293551  0.8076776 0.000000       0.000000  
1 1 1 3  0  -54 o 1.474141  0.4634523 0.8849068      2.144951  1.702552       2.738132  -0.4138198     3.450888  1.618675  0.6684930 1.329608  0.6420819 0.000000       0.000000  
1 1 1 3  0  -53 o 1.655407  0.5015528 1.445829       2.324025  1.216338       3.185935  1.706826       3.397604  1.593742  0.6904171 1.717072  0.7276986 0.000000       0.000000  
1 1 1 3  0  -52 o 4.638252  0.2591546 20.74592       2.233625  28.26809       4.077017  17.51986       2.669974  5.179986  0.3989789 4.096519  0.3308479 0.000000       0.000000  
1 1 1 3  0  -51 o 1.571423  0.4524515 1.529553       1.804701  -0.5122887     3.079203  2.597932       2.227357  1.284624  0.6137469 1.858222  0.6649542 0.000000       0.000000  
1 1 1 3  0  -50 o 1.427445  0.4379325 0.3194505      1.741134  2.440964       2.912959  -0.8598169     2.171789  1.848488  0.7214001 1.006402  0.4967104 0.000000       0.000000  
1 1 1 3  0  -49 o 2.661155  0.4206243 9.171408       1.919919  2.605222       3.380775  12.29705       2.332539  1.917180  0.7645014 3.405129  0.3510508 0.000000       0.000000  
1 1 1 3  0  -48 o 4.766574  0.3037514 23.44118       2.868746  0.000000       0.000000  23.44118       2.868746  4.766574  0.3037514 4.766574  0.3037514 0.000000       0.000000  
1 1 1 3  0  -47 o 0.8507488 0.4450541 -1.646058      2.012924  0.000000       0.000000  -1.646058      2.012924  0.8507488 0.4450541 0.8507488 0.4450541 0.000000       0.000000  
1 1 1 3  0  -46 o 1.462350  0.5814179 1.263664       1.946212  0.000000       0.000000  1.263664       1.946212  1.462350  0.5814179 1.462350  0.5814179 0.000000       0.000000  
1 1 1 3  0  -45 o 2.570501  0.5076999 5.006962       1.752532  5.899203       2.978080  4.534283       2.167597  2.733120  0.7778732 2.407882  0.6526484 0.000000       0.000000  
1 1 1 3  0  -44 o 7.372664  0.2441174 55.80899       3.578051  54.79609       5.144137  56.75832       4.980105  7.302543  0.3541139 7.442786  0.3361200 0.000000       0.000000  
1 1 1 3  0  -43 o 4.362015  0.2995110 20.18240       2.556205  20.34197       3.607910  20.02157       3.622171  4.381491  0.4206252 4.342538  0.4264995 0.000000       0.000000  
1 1 1 3  0  -42 o 1.843662  0.4758788 2.194260       1.882941  -0.1819690     2.652546  4.607885       2.673337  1.264218  0.5873017 2.423106  0.7489455 0.000000       0.000000  
1 1 1 3  0  -41 o 3.030863  0.4253290 9.553276       1.779472  5.920016       2.989167  11.54766       2.214656  2.741266  0.7789761 3.320459  0.3417822 0.000000       0.000000  
1 1 1 3  0  -40 o 1.857337  0.3091059 9.937462       1.713401  11.55801       2.999068  9.152219       2.087645  3.714673  0.4941173 0.000000  0.3715293 0.000000       0.000000  
1 1 1 3  0  -39 o 10.78306  0.2061907 117.9376       4.181015  115.5631       7.208502  119.1413       5.132547  10.68369  0.3381270 10.88242  0.2360690 0.000000       0.000000  
1 1 1 3  0  -38 o 1.001609  0.3431649 -0.6951495     1.381669  -1.429028      2.281700  -0.2702421     1.736176  0.9812482 0.4954489 1.021971  0.4749514 0.000000       0.000000  
1 1 1 3  0  -37 o 10.58831  0.2009699 112.0203       4.017631  116.1427       6.971171  109.9701       4.916195  10.71961  0.3258413 10.45702  0.2353359 0.000000       0.000000  
1 1 1 3  0  -36 o 19.23732  0.2371235 373.8384       8.599036  373.7881       14.86246  373.8636       10.54282  19.20409  0.3873163 19.27055  0.2736718 0.000000       0.000000  
1 1 1 3  0  -35 o 2.064119  0.4472714 3.177330       1.336444  3.444291       2.074543  2.987942       1.747334  2.136898  0.6596635 1.991340  0.6041945 0.000000       0.000000  
1 1 1 3  0  -34 o 2.898083  0.3691852 6.961791       1.461473  6.638194       2.555773  7.119015       1.781479  2.880828  0.6400425 2.915338  0.3681528 0.000000       0.000000  
1 1 1 3  0  -33 o 4.826552  0.2256598 24.34592       2.024993  22.81239       3.447366  25.15380       2.502170  4.682016  0.3736228 4.971089  0.2531708 0.000000       0.000000  
1 1 1 3  0  -32 o 5.787371  0.2433891 34.46264       2.790775  35.42535       3.891065  33.44276       4.004901  5.876310  0.3335385 5.698431  0.3545493 0.000000       0.000000  
1 1 1 3  0  -31 f 5.259228  0.2090604 28.10058       2.059352  28.44585       3.560941  27.92708       2.524297  5.267285  0.3413113 5.251170  0.2415194 0.000000       0.000000  
1 1 1 3  0  -30 o 0.9380995 0.3284850 -0.9686850     1.345609  -1.013170      1.811274  -0.9138926     2.010190  0.8966897 0.4476188 0.9795092 0.4808816 0.000000       0.000000  
1 1 1 3  0  -29 o 1.463841  0.4117198 1.186285       1.374589  1.025698       2.102078  1.306254       1.816882  1.450334  0.5917138 1.477349  0.5726497 0.000000       0.000000  
1 1 1 3  0  -28 o 16.44383  0.3595212 272.4024       11.81105  0.000000       0.000000  272.4024       11.81105  16.44383  0.3595212 16.44383  0.3595212 0.000000       0.000000  
1 1 1 3  0  -27 o 1.295225  0.3799636 0.6585465      1.293804  1.407271       1.724164  -0.3064217     1.957375  1.499517  0.5672593 1.090933  0.5056742 0.000000       0.000000  
1 1 1 3  0  -26 o 2.050150  0.4064519 3.148491       1.136225  3.199039       1.914565  3.121008       1.411705  2.078627  0.6326812 2.021674  0.5104184 0.000000       0.000000  
1 1 1 3  0  -25 o 11.27578  0.2311999 127.8270       5.203868  128.1335       7.338474  127.5170       7.380467  11.28966  0.3256214 11.26191  0.3283052 0.000000       0.000000  
1 1 1 3  0  -24 o 4.015478  0.2503092 16.56073       1.970745  15.57120       2.788312  17.54847       2.785798  3.889243  0.3659071 4.141713  0.3416589 0.000000       0.000000  
1 1 1 3  0  -23 o 6.646834  0.2242608 44.58037       2.965758  44.77109       4.194735  44.38974       4.193696  6.661270  0.3164882 6.632398  0.3178158 0.000000       0.000000  
1 1 1 3  0  -22 o 1.140127  0.4869279 0.3810269      1.543062  0.000000       0.000000  0.3810269      1.543062  1.140127  0.4869279 1.140127  0.4869279 0.000000       0.000000  
1 1 1 3  0  -21 o 8.809978  0.3213395 78.08660       5.644897  0.000000       0.000000  78.08660       5.644897  8.809978  0.3213395 8.809978  0.3213395 0.000000       0.000000  
1 1 1 3  0  -20 o 10.45179  0.3265049 109.7857       6.810044  0.000000       0.000000  109.7857       6.810044  10.45179  0.3265049 10.45179  0.3265049 0.000000       0.000000  
1 1 1 3  0  -19 o 6.433564  0.3188289 41.77413       4.079432  0.000000       0.000000  41.77413       4.079432  6.433564  0.3188289 6.433564  0.3188289 0.000000       0.000000  
1 1 1 3  0  -18 o 1.448047  0.3384532 1.048448       1.022794  3.285716       1.566975  -0.6122485     1.350044  2.082381  0.5483027 0.8137136 0.3969464 0.000000       0.000000  
1 1 1 3  0  -17 o 9.632172  0.2277299 93.26901       4.375783  93.90372       6.176674  92.62950       6.199975  9.665452  0.3203205 9.598892  0.3237876 0.000000       0.000000  
1 1 1 3  0  -16 o 4.930929  0.2294516 24.65649       2.239398  23.77630       3.122335  25.58889       3.213612  4.838867  0.3260279 5.022990  0.3229518 0.000000       0.000000  
1 1 1 3  0  -15 o 1.735315  0.5399814 2.204961       1.388827  2.204961       1.388827  0.000000       0.000000  1.735315  0.5399814 1.735315  0.5399814 0.000000       0.000000  
1 1 1 3  0  -14 o 1.104614  0.4590574 0.4897157      1.305732  0.000000       0.000000  0.4897157      1.305732  1.104614  0.4590574 1.104614  0.4590574 0.000000       0.000000  
1 1 1 3  0  -13 o 23.77344  0.4372590 567.6768       20.77444  0.000000       0.000000  567.6768       20.77444  23.77344  0.4372590 23.77344  0.4372590 0.000000       0.000000  
1 1 1 3  0  -12 o 7.464549  0.3253758 56.14063       4.836568  0.000000       0.000000  56.14063       4.836568  7.464549  0.3253758 7.464549  0.3253758 0.000000       0.000000  
1 1 1 3  0  -11 o 5.565721  0.3287248 31.35884       3.629960  0.000000       0.000000  31.35884       3.629960  5.565721  0.3287248 5.565721  0.3287248 0.000000       0.000000  
1 1 1 3  0  -10 o 2.984711  0.4206832 7.274132       2.013571  0.000000       0.000000  7.274132       2.013571  2.984711  0.4206832 2.984711  0.4206832 0.000000       0.000000  
1 1 1 3  0  -9  o 2.024160  0.5652596 3.074542       1.591426  0.000000       0.000000  3.074542       1.591426  2.024160  0.5652596 2.024160  0.5652596 0.000000       0.000000  
1 1 1 3  0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  0  6   o 2.667263  0.4182594 5.739211       1.723932  0.000000       0.000000  5.739211       1.723932  2.667263  0.4182594 2.667263  0.4182594 0.000000       0.000000  
1 1 1 3  0  7   o 5.596586  0.3232585 31.69137       3.590666  0.000000       0.000000  31.69137       3.590666  5.596586  0.3232585 5.596586  0.3232585 0.000000       0.000000  
1 1 1 3  0  8   f 15.78676  0.3658228 250.2134       11.53631  0.000000       0.000000  250.2134       11.53631  15.78676  0.3658228 15.78676  0.3658228 0.000000       0.000000  
1 1 1 3  0  9   o 25.33524  0.4504238 644.7909       22.80692  0.000000       0.000000  644.7909       22.80692  25.33524  0.4504238 25.33524  0.4504238 0.000000       0.000000  
1 1 1 3  0  10  o 3.082052  0.3872401 7.858270       1.983894  0.000000       0.000000  7.858270       1.983894  3.082052  0.3872401 3.082052  0.3872401 0.000000       0.000000  
1 1 1 3  0  11  o 2.532507  0.4762933 5.071660       1.749640  0.000000       0.000000  5.071660       1.749640  2.532507  0.4762933 2.532507  0.4762933 0.000000       0.000000  
1 1 1 3  0  12  o 4.504044  0.2303770 20.66420       2.047294  19.62138       2.909575  21.68681       2.881254  4.387116  0.3361426 4.620971  0.3151228 0.000000       0.000000  
1 1 1 3  0  13  o 10.62286  0.2304661 113.3690       4.885460  113.8812       6.966753  112.8734       6.852824  10.64623  0.3278975 10.59949  0.3239470 0.000000       0.000000  
1 1 1 3  0  14  o 1.195254  0.3285185 0.3678062      0.8753244 -0.5252933     1.090570  1.984928       1.467490  0.7241255 0.3548893 1.666383  0.5529478 0.000000       0.000000  
1 1 1 3  0  15  f 1.856544  0.2572222 12.07653       1.677503  14.13567       2.401251  10.11364       2.344463  3.713088  0.3293072 0.000000  0.3952338 0.000000       0.000000  
1 1 1 3  0  16  o 2.288090  0.2327965 7.057452       1.077549  8.345900       2.063553  6.574415       1.263492  2.051858  0.3886851 2.524323  0.2563216 0.000000       0.000000  
1 1 1 3  0  17  o 3.262575  0.2396305 10.82666       1.544237  0.000000       0.000000  10.82666       1.544237  3.262575  0.2396305 3.262575  0.2396305 0.000000       0.000000  
1 1 1 3  0  18  o 1.420669  0.4374692 1.480399       0.9128991 0.000000       0.000000  1.480399       0.9128991 1.420669  0.4374692 1.420669  0.4374692 0.000000       0.000000  
1 1 1 3  0  19  o 11.16908  0.2227084 125.2372       4.962521  124.1678       6.878541  126.3979       7.166439  11.12002  0.3098302 11.21814  0.3200021 0.000000       0.000000  
1 1 1 3  0  20  o 9.445220  0.1542150 89.43486       2.909450  87.90166       4.102409  90.98640       4.126869  9.363512  0.2193354 9.526928  0.2168433 0.000000       0.000000  
1 1 1 3  0  21  o 3.937560  0.2141603 15.90608       1.509133  15.56353       2.766474  16.05120       1.800647  3.890168  0.3628266 3.984951  0.2276301 0.000000       0.000000  
1 1 1 3  0  22  o 0.5778997 0.2028579 -0.4779433     0.5281977 -0.9089541E-01 0.7222757 -0.9228890     0.7744157 0.6743900 0.3099396 0.4814095 0.2618068 0.000000       0.000000  
1 1 1 3  0  23  o 1.911848  0.2418969 13.75048       1.452460  11.29192       2.661155  14.79363       1.733421  0.000000  0.4264118 3.823696  0.2285376 0.000000       0.000000  
1 1 1 3  0  24  o 8.931957  0.2217590 80.12202       3.943643  86.92233       5.698398  73.87117       5.463332  9.297471  0.3072088 8.566442  0.3198922 0.000000       0.000000  
1 1 1 3  0  25  o 8.855819  0.2225128 78.77765       3.919915  86.85057       5.670002  71.38653       5.425286  9.292784  0.3058259 8.418854  0.3232929 0.000000       0.000000  
1 1 1 3  0  26  o 1.565330  0.3118319 9.049029       1.549580  7.872885       2.488450  9.793957       1.980411  3.130660  0.5278450 0.000000  0.3321689 0.000000       0.000000  
1 1 1 3  0  27  o 1.323550  0.3418198 1.105734       0.8301232 0.8835144      1.056047  1.465091       1.342933  1.185253  0.4456174 1.461848  0.5184478 0.000000       0.000000  
1 1 1 3  0  28  o 6.056873  0.1586411 36.95061       1.913587  36.19583       2.754727  37.65447       2.660188  5.995733  0.2304975 6.118014  0.2180342 0.000000       0.000000  
1 1 1 3  0  29  o 17.18578  0.1821339 296.7842       6.256319  301.3907       8.835538  292.1521       8.860055  17.32038  0.2551867 17.05119  0.2599437 0.000000       0.000000  
1 1 1 3  0  30  f 0.9369010 0.2945544 0.7267831E-01  0.8603019 0.2092480      1.259059  -0.4692488E-01 1.178258  0.9901920 0.4315381 0.8836099 0.4010286 0.000000       0.000000  
1 1 1 3  0  31  o 2.182744  0.2400637 17.71148       1.729190  19.36432       2.129134  14.50879       2.963786  4.365487  0.2456384 0.000000  0.4125338 0.000000       0.000000  
1 1 1 3  0  32  o 16.86914  0.2239537 287.9981       7.106626  285.8429       8.682106  292.3739       12.37110  16.81804  0.2582561 16.92024  0.3659575 0.000000       0.000000  
1 1 1 3  0  33  o 7.770607  0.1986240 60.44694       2.877332  58.81069       3.477118  64.00126       5.124745  7.626989  0.2284119 7.914225  0.3250139 0.000000       0.000000  
1 1 1 3  0  34  f 2.564270  0.4250421 4.760709       1.406671  4.014180       1.673531  6.557799       2.596541  2.261817  0.5394217 2.866722  0.6570140 0.000000       0.000000  
1 1 1 3  0  35  o 8.375959  0.2028880 71.36964       3.162914  72.10799       3.850416  69.83773       5.546202  8.460882  0.2279162 8.291038  0.3357206 0.000000       0.000000  
1 1 1 3  0  36  o 0.000000  0.2583738 11.15223       1.618291  9.699948       1.988941  13.99687       2.783617  0.000000  0.3369286 0.000000  0.3918000 0.000000       0.000000  
1 1 1 3  0  37  o 5.680226  0.2191942 32.81802       2.301324  32.88227       2.790831  32.68150       4.068003  5.705706  0.2456001 5.654747  0.3631321 0.000000       0.000000  
1 1 1 3  0  38  o 0.8917719 0.3230540 -1.315052      1.233457  -1.450034      1.438001  -0.9392256     2.399472  0.6894768 0.3672286 1.094067  0.5316002 0.000000       0.000000  
1 1 1 3  0  39  o 9.408695  0.1999564 88.96489       3.544130  88.19221       4.339244  90.51328       6.142609  9.361607  0.2320797 9.455783  0.3256829 0.000000       0.000000  
1 1 1 3  0  40  o 1.983340  0.4817971 2.797701       1.514711  2.680848       1.808753  3.072049       2.771463  1.898946  0.6157733 2.067734  0.7411727 0.000000       0.000000  
1 1 1 3  0  41  o 2.070192  0.4325624 3.714192       1.504984  4.768655       1.867254  1.759205       2.542493  2.452342  0.5503737 1.688043  0.6674801 0.000000       0.000000  
1 1 1 3  0  42  o 1.428320  0.4360048 0.7715871      1.780027  1.100340       2.340979  0.3209844      2.740690  1.477245  0.6143129 1.379395  0.6188862 0.000000       0.000000  
1 1 1 3  0  43  o 5.875906  0.2609939 36.07157       3.013007  39.08580       4.138856  32.67315       4.394715  6.158653  0.3383541 5.593160  0.3974767 0.000000       0.000000  
1 1 1 3  0  44  o 7.350190  0.2451043 55.35610       3.581809  53.11197       4.944899  57.83322       5.195256  7.193333  0.3455314 7.507047  0.3477247 0.000000       0.000000  
1 1 1 3  0  45  o 2.180590  0.5289246 3.684401       2.001098  4.452330       2.651651  2.668467       3.049919  2.396354  0.7461387 1.964825  0.7498814 0.000000       0.000000  
1 1 1 3  0  46  o 1.172167  0.3876739 -0.1730242     1.593387  0.3323499      1.910756  -1.326768      2.887044  1.200884  0.5275889 1.143450  0.5681672 0.000000       0.000000  
1 1 1 3  0  47  o 6.275483  0.2279201 41.28399       2.666911  43.23457       3.302699  37.62868       4.521145  6.524575  0.2539708 6.026391  0.3785355 0.000000       0.000000  
1 1 1 3  0  48  o 0.000000  0.3309390 18.63948       2.655109  18.04301       3.616783  19.33662       3.910133  0.000000  0.4568998 0.000000  0.4788790 0.000000       0.000000  
1 1 1 3  0  49  o 0.000000  0.3474885 19.17868       2.801467  19.43202       3.975130  18.92868       3.948748  0.000000  0.4889583 0.000000  0.4938752 0.000000       0.000000  
1 1 1 3  0  50  f 2.687970  0.8448539 5.959850       3.398121  5.959850       3.398121  0.000000       0.000000  2.687970  0.8448539 2.687970  0.8448539 0.000000       0.000000  
1 1 1 3  0  51  o 1.732737  0.6970278 1.944738       2.849600  1.944738       2.849600  0.000000       0.000000  1.732737  0.6970278 1.732737  0.6970278 0.000000       0.000000  
1 1 1 3  0  52  o 3.574715  0.7384929 10.76988       3.722717  10.76988       3.722717  0.000000       0.000000  3.574715  0.7384929 3.574715  0.7384929 0.000000       0.000000  
1 1 1 3  0  53  f 4.379232  0.4050290 19.05177       2.923390  14.18365       4.117400  24.00064       4.151405  4.041159  0.6739770 4.717306  0.4493874 0.000000       0.000000  
1 1 1 3  0  54  o 1.669588  0.5078995 1.631147       2.407188  1.475859       3.406584  1.786016       3.401977  1.639539  0.7121247 1.699636  0.7243797 0.000000       0.000000  
1 1 1 3  0  55  o 3.301034  0.5763842 9.746707       2.693188  7.671278       3.811249  11.81669       3.806243  2.940856  0.8923284 3.661212  0.7298115 0.000000       0.000000  
1 1 1 3  0  56  o 2.624996  0.5952587 6.272066       2.616273  4.070045       3.728227  8.408566       3.672343  2.159437  0.8270836 3.090554  0.8563086 0.000000       0.000000  
1 1 1 3  0  57  o 2.323011  0.5464279 3.971819       2.067794  2.163027       2.510906  7.783778       3.645107  1.687202  0.6649345 2.958819  0.8672923 0.000000       0.000000  
1 1 1 3  0  58  o 2.156798  0.5408720 4.138112       2.095956  4.541093       2.737129  3.566832       3.258949  2.291389  0.7559295 2.022207  0.7737834 0.000000       0.000000  
1 1 1 3  0  59  o 1.511405  0.4603120 1.494183       1.981193  2.102187       2.488950  0.4427498      3.273060  1.645198  0.6559984 1.377613  0.6459216 0.000000       0.000000  
1 1 1 3  0  60  o 2.744487  0.3041057 30.13330       2.832516  31.88438       3.495088  26.78226       4.834973  5.488974  0.3208835 0.000000  0.5166767 0.000000       0.000000  
1 1 1 3  0  61  o 2.356090  0.5875904 5.074154       2.335914  4.425233       2.887859  6.302233       3.972767  2.202610  0.7660607 2.509569  0.8911795 0.000000       0.000000  
1 1 1 3  0  62  o 2.117443  0.5491973 3.476723       2.194593  1.355043       2.653533  8.069321       3.904035  1.416592  0.6220360 2.818294  0.9052856 0.000000       0.000000  
1 1 1 3  0  63  o 2.509746  0.5190904 6.959539       2.247903  8.659084       2.865264  4.238975       3.625165  3.055230  0.6760037 1.964261  0.7879328 0.000000       0.000000  
1 1 1 3  1  -63 o 2.759633  0.4210291 9.600245       1.995100  7.490194       2.270967  16.73691       4.176493  2.333715  0.5014933 3.185550  0.6764367 -0.8518353     0.8420582 
1 1 1 3  1  -62 o 1.790852  0.4691989 5.802557       2.276168  6.119720       2.804973  5.191002       3.894975  1.930210  0.6310744 1.651495  0.6945039 0.2787147      0.9383978 
1 1 1 3  1  -61 f 3.292976  0.3753408 13.57175       2.370058  10.89270       3.023794  17.83947       3.816457  2.855381  0.5494357 3.730572  0.5115109 -0.8751915     0.7506817 
1 1 1 3  1  -60 o 3.769201  0.3481329 16.96023       2.502800  15.62393       3.073788  19.58906       4.311242  3.652623  0.4207645 3.885779  0.5547462 -0.2331564     0.6962658 
1 1 1 3  1  -59 o 1.544235  0.4414312 2.995989       2.038877  2.975970       2.471813  3.038606       3.606395  1.523564  0.5821692 1.564906  0.6637207 -0.4134202E-01 0.8828624 
1 1 1 3  1  -58 o 1.916987  0.3824515 4.778780       1.837335  1.214920       2.652191  8.067416       2.547724  1.300544  0.5607394 2.533431  0.5202385 -1.232887      0.7649031 
1 1 1 3  1  -57 o 4.790645  0.2336992 24.94827       2.237669  26.19338       3.200858  23.75811       3.129435  4.912995  0.3257542 4.668294  0.3351797 0.2447004      0.4673984 
1 1 1 3  1  -56 o 3.143428  0.3945135 13.25970       1.932064  14.22079       2.211322  10.15906       3.971856  3.646606  0.3032027 2.640250  0.7284447 1.006356       0.7890270 
1 1 1 3  1  -55 o 2.758823  0.3983098 10.67325       1.795014  11.64461       2.037536  7.305977       3.793617  3.298844  0.3088257 2.218802  0.7343224 1.080042       0.7966195 
1 1 1 3  1  -54 o 1.166134  0.3750520 -0.2899145     1.787567  -0.1405439     2.136533  -0.6384664     3.263703  1.084305  0.4839599 1.247964  0.5730958 -0.1636592     0.7501040 
1 1 1 3  1  -53 o 1.128520  0.3491792 -0.6663886E-01 1.524875  -0.9787596     2.098207  0.9543858      2.219935  0.9976535 0.4586507 1.259386  0.5266345 -0.2617322     0.6983584 
1 1 1 3  1  -52 o 2.952593  0.2619345 9.084323       1.528848  10.81610       2.390462  7.885658       1.988773  3.182847  0.3755227 2.722338  0.3652692 0.4605083      0.5238691 
1 1 1 3  1  -51 o 1.380297  0.3499433 1.916037       1.238108  2.331755       1.748308  1.497798       1.753601  1.469024  0.4986527 1.291570  0.4911078 0.1774538      0.6998867 
1 1 1 3  1  -50 o 1.368968  0.3740827 1.517166       1.505984  0.4733630      2.111829  2.597235       2.148203  1.187619  0.5059332 1.550317  0.5511652 -0.3626986     0.7481654 
1 1 1 3  1  -49 o 2.864167  0.3078883 9.144577       1.677595  6.973238       2.352593  11.39091       2.392874  2.461585  0.4950191 3.266749  0.3662470 -0.8051643     0.6157765 
1 1 1 3  1  -48 o 8.854156  0.1745805 80.62568       3.091131  79.03593       4.365005  82.22496       4.378063  8.764488  0.2490165 8.943824  0.2447534 -0.1793356     0.3491611 
1 1 1 3  1  -47 o 1.323582  0.3649674 1.384469       1.390545  1.092811       1.874227  1.741604       2.073964  1.248240  0.4981052 1.398924  0.5335691 -0.1506842     0.7299348 
1 1 1 3  1  -46 o 1.388731  0.3542995 1.842938       1.247091  1.849258       1.623877  1.833852       1.947107  1.367717  0.4798894 1.409746  0.5213625 -0.4202938E-01 0.7085991 
1 1 1 3  1  -45 o 1.336399  0.3531901 1.562835       1.243156  1.570158       1.572054  1.550611       2.030985  1.299569  0.4703693 1.373229  0.5269968 -0.7365978E-01 0.7063802 
1 1 1 3  1  -44 o 3.128590  0.2255733 10.01492       1.391024  9.615527       1.804737  10.59944       2.183292  3.059428  0.2949468 3.197752  0.3413791 -0.1383247     0.4511467 
1 1 1 3  1  -43 o 2.510271  0.2828626 6.821246       1.350288  6.347292       2.104751  7.152757       1.760279  2.398943  0.4553382 2.621599  0.3357263 -0.2226553     0.5657252 
1 1 1 3  1  -42 o 1.174069  0.3300791 0.8091641      1.148510  1.574575       1.833737  0.3150967      1.473271  1.331195  0.5031563 1.016943  0.4273672 0.3142523      0.6601583 
1 1 1 3  1  -41 o 1.232723  0.3316714 1.030473       1.144045  2.081348       1.802252  0.3212266      1.480604  1.440467  0.5055515 1.024980  0.4294662 0.4154862      0.6633427 
1 1 1 3  1  -40 o 1.953769  0.2787547 4.100617       1.067176  5.418180       1.517361  2.810973       1.501198  2.296402  0.3303779 1.611135  0.4490738 0.6852677      0.5575095 
1 1 1 3  1  -39 o 6.482925  0.1395552 42.34705       1.808611  43.06288       2.533678  41.60336       2.582547  6.539653  0.1937165 6.426198  0.2009390 0.1134558      0.2791103 
1 1 1 3  1  -38 o 1.132796  0.3034481 0.8254564      0.9838639 1.599967       1.410374  0.9128026E-01  1.373159  1.299015  0.4477103 0.9665765 0.4097297 0.3324381      0.6068962 
1 1 1 3  1  -37 o 6.815464  0.1376220 46.70529       1.875732  47.61275       2.670157  45.82120       2.635553  6.880929  0.1940259 6.749999  0.1952262 0.1309309      0.2752441 
1 1 1 3  1  -36 o 12.20747  0.1547400 151.3451       3.694396  156.3522       4.796299  144.0406       5.793036  12.46806  0.1923434 11.94689  0.2424496 0.5211735      0.3094799 
1 1 1 3  1  -35 o 6.094153  0.1385947 37.38793       1.688924  37.46947       2.412879  37.30961       2.364845  6.100297  0.1977673 6.088008  0.1942215 0.1228905E-01  0.2771893 
1 1 1 3  1  -34 o 1.885116  0.2689857 3.762018       0.9944863 2.829876       1.391261  4.735913       1.422078  1.620253  0.4243091 2.149979  0.3307191 -0.5297261     0.5379714 
1 1 1 3  1  -33 o 4.255789  0.1507820 18.35918       1.283376  18.22668       1.811957  18.49256       1.817992  4.240267  0.2136608 4.271311  0.2128143 -0.3104353E-01 0.3015640 
1 1 1 3  1  -32 o 12.68133  0.1376266 162.7595       3.490550  163.1602       4.930707  162.3569       4.942079  12.69735  0.1941629 12.66532  0.1951029 0.3202820E-01  0.2752533 
1 1 1 3  1  -31 o 1.069958  0.2888519 0.8575423      0.8632920 0.6439461      1.203664  1.083811       1.238855  1.013899  0.4008770 1.126018  0.4159798 -0.1121194     0.5777037 
1 1 1 3  1  -30 o 0.8819118 0.2656224 -0.1198944     0.8397593 -0.6524704     1.131792  0.5324126      1.252569  0.7543940 0.3430175 1.009429  0.4056599 -0.2550355     0.5312448 
1 1 1 3  1  -29 o 6.062680  0.1490937 36.93132       1.770874  36.64314       2.281345  37.36823       2.808967  6.036991  0.1889472 6.088369  0.2306830 -0.5137777E-01 0.2981874 
1 1 1 3  1  -28 o 2.906767  0.2117319 8.685877       1.208722  7.241018       1.776344  9.931726       1.649479  2.674294  0.3321145 3.139241  0.2627194 -0.4649477     0.4234638 
1 1 1 3  1  -27 o 5.486790  0.1500300 30.33739       1.607419  29.68499       2.552553  30.76611       2.069245  5.435304  0.2348124 5.538275  0.1868131 -0.1029711     0.3000600 
1 1 1 3  1  -26 o 1.373869  0.2780764 1.707216       0.9142783 0.2858862      1.254939  3.314997       1.334715  0.9701120 0.3999587 1.777627  0.3864440 -0.8075147     0.5561528 
1 1 1 3  1  -25 o 8.445728  0.1467793 71.59702       2.420250  71.90767       3.106417  71.11718       3.860767  8.471426  0.1833467 8.420030  0.2292609 0.5139637E-01  0.2935585 
1 1 1 3  1  -24 f 2.941181  0.1885080 8.768169       1.079567  9.084853       1.391473  8.289295       1.711089  3.009906  0.2311490 2.872456  0.2978442 0.1374495      0.3770159 
1 1 1 3  1  -23 o 10.08331  0.1622407 101.9186       3.269526  96.80305       4.590099  107.1873       4.658273  9.826033  0.2335683 10.34058  0.2252423 -0.5145493     0.3244815 
1 1 1 3  1  -22 o 1.731210  0.2326786 3.067361       0.7711441 3.502316       1.178482  2.741668       1.019777  1.839009  0.3326578 1.623411  0.3254169 0.2155985      0.4653572 
1 1 1 3  1  -21 o 3.238736  0.1669581 10.43391       1.056771  10.88345       1.700430  10.15103       1.348892  3.294403  0.2580787 3.183069  0.2118854 0.1113338      0.3339162 
1 1 1 3  1  -20 o 13.83330  0.1697129 191.8420       4.694364  187.7458       6.650952  195.9086       6.626781  13.68572  0.2429887 13.98088  0.2369944 -0.2951603     0.3394258 
1 1 1 3  1  -19 o 9.140358  0.1435701 84.02836       2.573438  85.51687       3.343047  81.86341       4.031710  9.241639  0.1808687 9.039077  0.2230156 0.2025623      0.2871401 
1 1 1 3  1  -18 o 3.488716  0.1715865 12.25292       1.191540  11.43989       1.733462  12.98114       1.640558  3.378057  0.2565768 3.599376  0.2278948 -0.2213190     0.3431730 
1 1 1 3  1  -17 o 11.79152  0.1647636 139.2625       3.884598  141.8731       5.572791  136.7951       5.417789  11.89885  0.2341736 11.68420  0.2318425 0.2146492      0.3295273 
1 1 1 3  1  -16 o 15.46168  0.2198709 241.0325       6.370766  236.6916       11.11307  243.1574       7.775220  15.34774  0.3620424 15.57562  0.2495958 -0.2278852     0.4397417 
1 1 1 3  1  -15 o 6.180650  0.1429192 38.35386       1.733319  37.74992       2.717947  38.76785       2.250307  6.138620  0.2213810 6.222680  0.1808149 -0.8405972E-01 0.2858384 
1 1 1 3  1  -14 o 1.332852  0.2355788 1.807973       0.6222308 2.203878       0.9651915 1.526423       0.8139479 1.452628  0.3384940 1.213077  0.3277366 0.2395513      0.4711576 
1 1 1 3  1  -13 f 27.51848  0.2335976 760.2518       12.85610  753.3247       18.18175  767.1782       18.18078  27.39262  0.3318732 27.64434  0.3288337 -0.2517166     0.4671952 
1 1 1 3  1  -12 o 27.75236  0.2750764 772.2789       15.26804  0.000000       0.000000  772.2789       15.26804  ?         ?         27.75236  0.2750764 ?              ?         
1 1 1 3  1  -11 o 6.308486  0.2013603 40.03294       2.306940  39.62230       4.266757  40.20257       2.742342  6.281713  0.3396173 6.335258  0.2164349 -0.5354404E-01 0.4027207 
1 1 1 3  1  -10 o 2.369287  0.2567306 5.786280       1.017385  5.626217       2.025405  5.840295       1.176593  2.324455  0.4519488 2.414120  0.2436899 -0.8966494E-01 0.5134613 
1 1 1 3  1  -9  o 11.99089  0.2338285 142.2902       5.566947  166.6452       8.453003  123.6363       7.397799  12.88449  0.3280303 11.09729  0.3333156 1.787198       0.4676571 
1 1 1 3  1  -8  o 33.48763  0.3787538 1129.974       25.32680  1222.026       36.78806  1047.033       34.91992  34.78515  0.5287897 32.19012  0.5424013 2.595036       0.7575076 
1 1 1 3  1  -7  o 7.999232  0.2213297 62.54073       3.494139  77.56852       5.459269  52.11285       4.547627  8.792268  0.3104585 7.206197  0.3155359 1.586071       0.4426594 
1 1 1 3  1  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  1  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  1  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  1  3   o 6.411037  0.3462473 41.27622       4.439609  41.27622       4.439609  0.000000       0.000000  6.411037  0.3462473 ?         ?         ?              ?         
1 1 1 3  1  4   o 6.490091  0.3454525 42.29963       4.484035  42.29963       4.484035  0.000000       0.000000  6.490091  0.3454525 ?         ?         ?              ?         
1 1 1 3  1  5   o 13.03631  0.2534380 170.9344       6.592257  167.2574       9.598639  174.2172       9.069561  12.90117  0.3720067 13.17146  0.3442883 -0.2702980     0.5068761 
1 1 1 3  1  6   o 3.271631  0.2475868 10.72293       1.613162  11.03480       2.408756  10.46929       2.172243  3.314109  0.3634093 3.229152  0.3363488 0.8495736E-01  0.4951735 
1 1 1 3  1  7   f 20.17506  0.2885338 408.8783       11.63348  430.9556       16.78570  388.4723       16.13786  20.69915  0.4054684 19.65097  0.4106123 1.048176       0.5770676 
1 1 1 3  1  8   o 23.23579  0.3077411 543.3989       14.29444  547.7787       20.56909  539.3079       19.87934  23.32426  0.4409377 23.14731  0.4294092 0.1769466      0.6154822 
1 1 1 3  1  9   o 10.24119  0.2330848 105.1400       4.770442  109.0955       6.914217  101.5465       6.590282  10.42451  0.3316326 10.05786  0.3276186 0.3666592      0.4661697 
1 1 1 3  1  10  o 1.605832  0.2898588 2.614116       0.8923393 2.924043       1.559736  2.463315       1.087983  1.676299  0.4540170 1.535364  0.3604732 0.1409353      0.5797176 
1 1 1 3  1  11  o 13.05333  0.1724439 170.7569       4.501742  172.4444       6.362976  169.0658       6.369878  13.11805  0.2425275 12.98860  0.2452103 0.1294451      0.3448879 
1 1 1 3  1  12  o 11.54523  0.1685943 133.7891       3.881315  121.5634       5.476603  146.1262       5.501497  11.01340  0.2486336 12.07706  0.2277664 -1.063660      0.3371886 
1 1 1 3  1  13  o 19.80118  0.1982556 393.2069       7.851002  397.7296       11.10318  388.6845       11.10280  19.91538  0.2787590 19.68698  0.2819834 0.2283955      0.3965113 
1 1 1 3  1  14  o 1.260290  0.2726021 1.596194       0.7528469 1.739075       1.065014  1.453488       1.064358  1.304685  0.3830293 1.215895  0.3879897 0.8878970E-01  0.5452041 
1 1 1 3  1  15  o 2.970836  0.2451615 9.593713       1.303656  10.85010       1.596082  7.075602       2.259595  3.290426  0.2425342 2.651247  0.4261383 0.6391795      0.4903231 
1 1 1 3  1  16  o 15.66012  0.2137158 241.8606       6.300240  258.4199       11.11694  234.0259       7.646779  16.03997  0.3465388 15.28028  0.2502173 0.7596922      0.4274317 
1 1 1 3  1  17  o 11.19790  0.1981390 124.6353       4.145185  128.9082       7.367945  122.6566       5.013945  11.33139  0.3251123 11.06442  0.2265797 0.2669668      0.3962781 
1 1 1 3  1  18  o 0.7055995 0.2391068 -1.900127      0.9537606 -1.800358      1.256597  -2.035709      1.464873  0.6759505 0.3239962 0.7352486 0.3517310 -0.5929810E-01 0.4782135 
1 1 1 3  1  19  o 5.118768  0.1451027 26.17390       1.451995  26.57802       2.320420  25.91384       1.861469  5.150293  0.2252706 5.087244  0.1829545 0.6304932E-01  0.2902055 
1 1 1 3  1  20  o 3.220259  0.1618400 10.03365       1.022048  8.626442       1.298810  12.32212       1.656304  2.934179  0.2213243 3.506339  0.2361870 -0.5721602     0.3236800 
1 1 1 3  1  21  o 11.31030  0.1320024 128.1239       2.985650  129.5417       4.207982  126.6865       4.236859  11.37347  0.1849911 11.24714  0.1883528 0.1263342      0.2640047 
1 1 1 3  1  22  o 1.662701  0.2203881 2.888374       0.7051039 3.248526       0.9443020 2.434531       1.060038  1.799621  0.2623614 1.525782  0.3541893 0.2738391      0.4407761 
1 1 1 3  1  23  o 5.341786  0.1455354 28.26280       1.524546  27.00833       1.952462  30.22246       2.440286  5.192563  0.1880056 5.491011  0.2222074 -0.2984481     0.2910708 
1 1 1 3  1  24  o 11.53397  0.1995762 132.5801       4.351155  136.6594       7.551601  130.5528       5.323712  11.65820  0.3238752 11.40974  0.2332969 0.2484598      0.3991523 
1 1 1 3  1  25  o 3.736526  0.2231252 13.84541       1.536331  14.55452       2.810471  13.54321       1.834722  3.799709  0.3698272 3.673344  0.2497346 0.1263645      0.4462505 
1 1 1 3  1  26  o 1.288130  0.3138508 1.604772       0.9411038 0.3122062      2.016650  1.964634       1.064076  1.203045  0.5024117 1.373215  0.3762869 -0.1701701     0.6277016 
1 1 1 3  1  27  o 10.58932  0.1311275 112.4848       2.776649  114.7341       3.924475  110.2302       3.929077  10.69567  0.1834609 10.48297  0.1874028 0.2127028      0.2622551 
1 1 1 3  1  28  f 4.696850  0.1397899 22.17845       1.310853  23.75291       1.857923  20.61780       1.849756  4.863678  0.1909998 4.530022  0.2041664 0.3336558      0.2795797 
1 1 1 3  1  29  o 6.703756  0.1313855 45.16971       1.759539  48.13189       2.511382  42.31369       2.465968  6.920412  0.1814474 6.487102  0.1900670 0.4333100      0.2627711 
1 1 1 3  1  30  o 1.257602  0.2629071 1.600709       0.7686957 0.6417315      1.115657  2.467420       1.060629  0.9929566 0.3879640 1.522248  0.3549147 -0.5292912     0.5258141 
1 1 1 3  1  31  o 6.514385  0.1517170 42.87386       1.925520  42.58346       2.456445  43.33665       3.101017  6.494659  0.1891127 6.534112  0.2372944 -0.3945303E-01 0.3034341 
1 1 1 3  1  32  o 3.813609  0.1793602 14.47358       1.334509  13.27993       1.682882  16.49586       2.190468  3.613062  0.2328886 4.014155  0.2728430 -0.4010932     0.3587205 
1 1 1 3  1  33  o 9.488544  0.1503737 91.53217       2.780867  92.52491       3.566334  89.99228       4.441677  9.569158  0.1863452 9.407932  0.2360602 0.1612253      0.3007474 
1 1 1 3  1  34  o 2.311752  0.2140426 5.574209       0.9666458 4.493701       1.422390  6.501506       1.317693  2.092880  0.3398162 2.530623  0.2603495 -0.4377429     0.4280852 
1 1 1 3  1  35  o 6.882557  0.1355170 47.68377       1.864807  47.30684       2.665048  48.04536       2.610276  6.855270  0.1943795 6.909844  0.1888810 -0.5457401E-01 0.2710340 
1 1 1 3  1  36  o 8.488754  0.1331412 72.45331       2.260309  71.55842       3.182304  73.36441       3.211009  8.435778  0.1886195 8.541730  0.1879601 -0.1059523     0.2662824 
1 1 1 3  1  37  o 9.086720  0.1341551 83.01385       2.437951  82.13314       3.448325  83.89401       3.447242  9.038265  0.1907625 9.135174  0.1886796 -0.9690857E-01 0.2683102 
1 1 1 3  1  38  o 0.7630579 0.2482063 -1.438029      0.9287248 -2.786784      1.314856  -0.9516843E-01 1.311980  0.6124823 0.3017772 0.9136335 0.3941521 -0.3011512     0.4964125 
1 1 1 3  1  39  o 5.639184  0.1479859 32.07245       1.668112  30.97654       2.365841  33.15590       2.352350  5.542438  0.2134297 5.735931  0.2050539 -0.1934934     0.2959719 
1 1 1 3  1  40  o 1.108599  0.3059851 0.7871615      1.001163  0.2632313      1.433192  1.286489       1.399138  1.007618  0.4223802 1.209581  0.4428347 -0.2019626     0.6119702 
1 1 1 3  1  41  o 7.065379  0.1556950 50.67708       2.160043  50.85059       3.393960  50.55895       2.800421  7.065146  0.2401904 7.065611  0.1981726 -0.4653931E-03 0.3113901 
1 1 1 3  1  42  o 1.353129  0.3870932 0.7620875      1.529209  2.679464       2.802488  -0.5085365E-01 1.824818  1.648397  0.6222708 1.057860  0.4605905 0.5905362      0.7741864 
1 1 1 3  1  43  o 2.023619  0.3409685 4.671246       1.371539  5.480166       1.863690  3.715552       2.025724  2.234934  0.4325806 1.812304  0.5271736 0.4226301      0.6819370 
1 1 1 3  1  44  o 10.04123  0.1684417 102.6269       3.382499  101.4428       4.788769  103.8059       4.778399  9.982204  0.2398653 10.10026  0.2365483 -0.1180553     0.3368835 
1 1 1 3  1  45  o 8.026817  0.1314938 64.94686       2.089001  66.12122       3.205296  64.07972       2.754312  8.084146  0.1982458 7.969490  0.1728035 0.1146555      0.2629876 
1 1 1 3  1  46  o 1.803423  0.3174349 3.522996       1.192554  2.048054       1.633896  5.204570       1.744595  1.415078  0.4820519 2.191768  0.4131411 -0.7766902     0.6348698 
1 1 1 3  1  47  f 1.164488  0.3411494 0.4308997      1.310836  1.427506       2.015565  -0.2996062     1.725627  1.333328  0.5213230 0.9956474 0.4401749 0.3376811      0.6822988 
1 1 1 3  1  48  o 4.462630  0.2008397 20.35544       1.751512  22.10584       2.837446  19.27786       2.226292  4.600858  0.3083605 4.324402  0.2574104 0.2764564      0.4016794 
1 1 1 3  1  49  o 2.825715  0.3162282 9.042052       1.697764  7.555810       2.529676  10.26017       2.290154  2.552828  0.5132609 3.098603  0.3695463 -0.5457752     0.6324565 
1 1 1 3  1  50  o 1.564327  0.4518113 1.649580       2.335875  3.585713       3.327321  -0.2319181     3.280039  1.792947  0.6777492 1.335706  0.5976537 0.4572412      0.9036227 
1 1 1 3  1  51  o 1.182850  0.3888337 -1.783050      2.220961  -1.586240      3.181638  -1.970097      3.101712  1.205878  0.5580822 1.159822  0.5415817 0.4605639E-01  0.7776674 
1 1 1 3  1  52  o 2.569155  0.3777375 7.997284       1.713752  6.700521       3.245244  8.498758       2.018093  2.308093  0.6660568 2.830217  0.3565262 -0.5221241     0.7554750 
1 1 1 3  1  53  o 3.179007  0.2626772 11.01957       1.629501  10.28726       2.539849  11.53187       2.124343  3.059190  0.4151179 3.298823  0.3219850 -0.2396331     0.5253544 
1 1 1 3  1  54  o 1.381913  0.3552722 2.066347       1.284987  2.599271       1.831235  1.549402       1.803574  1.490805  0.5103209 1.273021  0.4944147 0.2177837      0.7105444 
1 1 1 3  1  55  f 2.746250  0.2674009 8.430608       1.444911  7.198323       2.108708  9.521264       1.983831  2.526243  0.4173604 2.966257  0.3343998 -0.4400136     0.5348018 
1 1 1 3  1  56  o 3.335535  0.2327729 12.07550       1.546236  11.17672       2.222687  12.91836       2.152422  3.200648  0.3472245 3.470421  0.3101096 -0.2697725     0.4655457 
1 1 1 3  1  57  o 2.802541  0.2728560 8.969543       1.450848  7.008086       2.077240  10.83780       2.027290  2.440732  0.4418013 3.164350  0.3203328 -0.7236178     0.5457119 
1 1 1 3  1  58  o 2.576430  0.2914494 7.740266       1.437986  7.150944       2.178808  8.195070       1.914057  2.432914  0.4647241 2.719946  0.3518558 -0.2870314     0.5828988 
1 1 1 3  1  59  o 1.295461  0.3490115 1.833814       1.248627  2.267395       1.885705  1.495284       1.666240  1.379709  0.5125151 1.211212  0.4738823 0.1684964      0.6980230 
1 1 1 3  1  60  o 4.203564  0.2162748 19.50957       1.700719  18.42517       2.911041  20.07150       2.095546  4.046997  0.3596545 4.360132  0.2403077 -0.3131351     0.4325496 
1 1 1 3  1  61  f 4.932656  0.1741702 25.96610       1.692130  25.62004       2.613960  26.21572       2.220065  4.876478  0.2680172 4.988835  0.2225034 -0.1123567     0.3483403 
1 1 1 3  1  62  f 1.515459  0.3505173 2.917571       1.281106  4.799337       1.999663  1.607486       1.668490  1.847286  0.5195005 1.183632  0.4707109 0.6636539      0.7010346 
1 1 1 3  1  63  o 1.244606  0.3617774 1.925946       1.471593  2.445324       1.983035  1.289353       2.195429  1.327023  0.5175844 1.162189  0.5056066 0.1648340      0.7235548 
1 1 1 3  2  -62 o 1.447978  0.3822097 3.078413       1.483756  3.119623       2.200916  3.044080       2.008902  1.448959  0.5503736 1.446996  0.5304961 0.1963854E-02  0.7644194 
1 1 1 3  2  -61 o 4.363821  0.2050330 20.91739       1.787046  21.32010       2.603870  20.55881       2.457045  4.394843  0.2962416 4.332798  0.2835402 0.6204414E-01  0.4100659 
1 1 1 3  2  -60 o 4.944817  0.1885510 26.13050       1.860683  28.60485       2.706188  23.91194       2.562495  5.172406  0.2615986 4.717227  0.2716103 0.4551792      0.3771021 
1 1 1 3  2  -59 o 1.545353  0.3663066 2.966685       1.365378  4.085663       2.027362  2.037868       1.847079  1.760833  0.5313010 1.329873  0.5044219 0.4309601      0.7326133 
1 1 1 3  2  -58 o 1.595115  0.3877678 3.146363       1.545041  1.939872       2.077913  4.638191       2.310600  1.335819  0.5271699 1.854411  0.5688122 -0.5185925     0.7755355 
1 1 1 3  2  -57 o 8.419020  0.1660298 75.06545       2.731813  79.29314       3.576064  69.14098       4.233299  8.752505  0.2042880 8.085533  0.2617823 0.6669722      0.3320596 
1 1 1 3  2  -56 f 2.216162  0.3599477 6.023313       1.547032  5.820585       2.031197  6.303373       2.387375  2.197715  0.4758976 2.234609  0.5401581 -0.3689361E-01 0.7198954 
1 1 1 3  2  -55 o 1.459255  0.3862923 2.328971       1.530013  1.619602       2.051835  3.217421       2.296269  1.307523  0.5213575 1.610986  0.5701520 -0.3034635     0.7725846 
1 1 1 3  2  -54 o 1.298272  0.3652353 1.222508       1.583219  -1.029153      2.450097  2.836735       2.074504  1.057299  0.4894671 1.539246  0.5422261 -0.4819468     0.7304705 
1 1 1 3  2  -53 o 4.204033  0.2975392 18.54424       2.359973  23.29733       4.248186  16.42266       2.838212  4.517805  0.4701604 3.890261  0.3647842 0.6275434      0.5950784 
1 1 1 3  2  -52 o 3.638634  0.3204370 13.94976       2.153167  16.65945       3.998001  12.84273       2.555426  3.815463  0.5239208 3.461805  0.3690886 0.3536580      0.6408740 
1 1 1 3  2  -51 f 3.171277  0.3332846 10.77010       2.057427  12.49881       3.401231  9.772516       2.583745  3.341820  0.5088890 3.000735  0.4305188 0.3410854      0.6665691 
1 1 1 3  2  -50 o 1.170849  0.3669403 -0.2135347     1.706006  -1.663246      2.888784  0.5628442      2.114031  1.138111  0.5284946 1.203586  0.5091897 -0.6547534E-01 0.7338805 
1 1 1 3  2  -49 o 3.228577  0.2771090 11.17114       1.786055  12.08809       2.610981  10.36473       2.448563  3.354206  0.3892099 3.102947  0.3945544 0.2512591      0.5542179 
1 1 1 3  2  -48 o 2.793788  0.3079503 8.509909       1.717206  9.279757       2.502490  7.824827       2.360701  2.916349  0.4290450 2.671228  0.4418756 0.2451210      0.6159007 
1 1 1 3  2  -47 o 2.423261  0.3156076 6.631826       1.446521  7.268283       1.876140  5.698898       2.271460  2.624154  0.3574753 2.222368  0.5202346 0.4017859      0.6312152 
1 1 1 3  2  -46 o 1.033419  0.3111859 0.1654163      1.135356  -0.1575108     1.631280  0.4688065      1.581165  0.9909234 0.4333497 1.075914  0.4467154 -0.8499086E-01 0.6223717 
1 1 1 3  2  -45 o 5.062306  0.1774963 25.93447       1.779217  24.86250       2.336569  27.41379       2.744838  4.944153  0.2362962 5.180460  0.2649222 -0.2363071     0.3549925 
1 1 1 3  2  -44 f 11.70327  0.1569252 138.9789       3.595311  138.9234       4.634815  139.0628       5.697083  11.71791  0.1977663 11.68863  0.2437018 0.2927399E-01  0.3138504 
1 1 1 3  2  -43 o 2.187318  0.3062340 4.925109       1.301363  3.480607       1.675130  7.124027       2.066779  1.771596  0.4663834 2.603041  0.3969931 -0.8314451     0.6124679 
1 1 1 3  2  -42 f 1.515180  0.3380100 2.502103       1.221834  1.201576       1.870980  3.469149       1.613367  1.267832  0.5002663 1.762527  0.4546830 -0.4946948     0.6760200 
1 1 1 3  2  -41 o 1.990644  0.3273481 4.443864       1.250913  4.266440       2.040516  4.550690       1.583326  1.937919  0.5169370 2.043370  0.4017504 -0.1054512     0.6546962 
1 1 1 3  2  -40 o 1.409353  0.3411156 2.017058       1.149105  1.850609       1.806169  2.130245       1.489414  1.395272  0.5043060 1.423433  0.4594724 -0.2816176E-01 0.6822312 
1 1 1 3  2  -39 o 2.626727  0.2435451 6.765141       1.248024  5.200812       1.591344  9.264642       2.011531  2.248264  0.3539051 3.005190  0.3346762 -0.7569261     0.4870903 
1 1 1 3  2  -38 o 1.627493  0.3210877 2.802479       1.088102  2.411656       1.492695  3.245624       1.589476  1.515974  0.4555472 1.739012  0.4526212 -0.2230376     0.6421754 
1 1 1 3  2  -37 o 7.321072  0.1378077 53.94517       2.016409  55.25980       2.823499  52.57681       2.880624  7.413116  0.1904394 7.229026  0.1992401 0.1840901      0.2756153 
1 1 1 3  2  -36 o 2.317858  0.2461456 5.535461       1.104864  4.613598       1.526919  6.548589       1.600720  2.095434  0.3782634 2.540281  0.3150674 -0.4448473     0.4922912 
1 1 1 3  2  -35 o 2.833627  0.2013250 8.156831       1.130977  6.850086       1.582188  9.522176       1.617275  2.598271  0.3044694 3.068983  0.2634871 -0.4707124     0.4026500 
1 1 1 3  2  -34 o 2.588952  0.2133563 6.820179       1.101110  7.515263       1.568244  6.144328       1.546394  2.721038  0.2881702 2.456866  0.3147087 0.2641723      0.4267126 
1 1 1 3  2  -33 o 9.877196  0.1351099 98.39116       2.668780  96.65079       3.765002  100.1487       3.783514  9.788869  0.1923104 9.965524  0.1898302 -0.1766548     0.2702199 
1 1 1 3  2  -32 o 8.488186  0.1509118 73.34550       2.500872  74.47697       3.220998  71.62807       3.968337  8.584137  0.1876134 8.392235  0.2364291 0.1919022      0.3018236 
1 1 1 3  2  -31 o 4.136279  0.1769104 17.48302       1.410548  17.58237       1.776863  17.31373       2.319508  4.163171  0.2134026 4.109387  0.2822206 0.5378342E-01  0.3538207 
1 1 1 3  2  -30 o 1.567757  0.2869070 2.092029       0.9507909 0.8256655      1.158097  4.710590       1.665318  1.044044  0.3985949 2.091471  0.4127769 -1.047427      0.5738141 
1 1 1 3  2  -29 o 5.079373  0.1626297 26.27360       1.601047  26.93223       2.042585  25.22417       2.578296  5.169523  0.1975603 4.989223  0.2583866 0.1803007      0.3252594 
1 1 1 3  2  -28 o 7.959253  0.1323091 63.68678       2.106052  62.78652       2.970472  64.59672       2.986408  7.902509  0.1879449 8.015998  0.1862780 -0.1134887     0.2646181 
1 1 1 3  2  -27 o 3.170120  0.1692666 10.17007       1.066874  11.22967       1.491571  9.060100       1.526615  3.341457  0.2231918 2.998784  0.2545390 0.3426733      0.3385331 
1 1 1 3  2  -26 o 0.8757954 0.2575709 -0.5082452E-01 0.7557712 0.7320916      1.199468  -0.5663025     0.9732759 1.047475  0.4042037 0.7041162 0.3193593 0.3433585      0.5151418 
1 1 1 3  2  -25 o 4.061884  0.2394322 15.93074       1.730838  15.15046       2.006961  18.19562       3.419289  3.882991  0.2584298 4.240777  0.4031441 -0.3577864     0.4788644 
1 1 1 3  2  -24 o 6.268640  0.2035285 39.85453       2.434708  38.25629       4.067380  40.74698       3.039385  6.164900  0.3298821 6.372379  0.2384812 -0.2074785     0.4070571 
1 1 1 3  2  -23 o 7.971053  0.1943677 63.26666       2.962070  65.58130       5.025545  62.03453       3.666657  8.077335  0.3110893 7.864771  0.2331064 0.2125645      0.3887353 
1 1 1 3  2  -22 o 1.211624  0.2900972 1.102414       0.9475414 2.350783       1.319780  -0.2256097     1.361233  1.505712  0.4215533 0.9175353 0.3986458 0.5881770      0.5801945 
1 1 1 3  2  -21 o 9.878008  0.1485187 98.02288       2.874735  96.49435       4.526978  99.05579       3.721374  9.811265  0.2307031 9.944750  0.1871024 -0.1334848     0.2970374 
1 1 1 3  2  -20 o 2.665030  0.1686052 7.113337       0.8982099 6.813302       1.250884  7.432710       1.290567  2.607026  0.2399063 2.723034  0.2369722 -0.1160080     0.3372104 
1 1 1 3  2  -19 o 5.185394  0.1473054 26.61689       1.509560  28.94318       2.358152  25.00175       1.964923  5.374578  0.2193802 4.996210  0.1966414 0.3783679      0.2946107 
1 1 1 3  2  -18 o 1.557868  0.2369628 2.382549       0.7365407 3.606432       1.141655  1.509948       0.9639899 1.895652  0.3011246 1.220084  0.3659637 0.6755683      0.4739256 
1 1 1 3  2  -17 f 12.04292  0.1675363 145.4075       4.031778  143.7326       5.804633  146.9688       5.604236  11.97528  0.2423589 12.11056  0.2313781 -0.1352777     0.3350727 
1 1 1 3  2  -16 o 12.46686  0.2049607 152.3067       4.782215  166.0805       8.572839  146.0844       5.762031  12.86020  0.3333089 12.07353  0.2386225 0.7866735      0.4099214 
1 1 1 3  2  -15 o 11.43181  0.2035348 128.8082       4.339131  137.3700       7.793929  124.9625       5.223515  11.69633  0.3331783 11.16729  0.2338756 0.5290422      0.4070695 
1 1 1 3  2  -14 o 3.161124  0.1737109 10.01196       1.095835  10.05898       1.605488  9.970954       1.499432  3.167845  0.2534038 3.154402  0.2376730 0.1344299E-01  0.3474218 
1 1 1 3  2  -13 o 16.63000  0.1696093 278.6304       5.520317  269.6570       8.683838  284.7159       7.151261  16.40029  0.2647464 16.85971  0.2120814 -0.4594135     0.3392185 
1 1 1 3  2  -12 o 22.89268  0.1937674 522.5001       8.726249  541.7764       13.74378  509.4808       11.29502  23.23930  0.2957011 22.54606  0.2504876 0.6932373      0.3875348 
1 1 1 3  2  -11 o 11.80969  0.2149868 139.7223       4.687321  140.4819       8.457680  139.3855       5.631242  11.82531  0.3576092 11.79407  0.2387320 0.3124237E-01  0.4299737 
1 1 1 3  2  -10 f 1.157678  0.2997949 0.6128720      0.8188499 2.128944       1.700067  0.1549079      0.9343766 1.488428  0.4915296 0.8269278 0.3433752 0.6614997      0.5995898 
1 1 1 3  2  -9  o 7.651331  0.2041095 57.49993       2.875877  61.82711       5.296460  55.69076       3.424703  7.847064  0.3374803 7.455598  0.2296732 0.3914657      0.4082190 
1 1 1 3  2  -8  o 11.26930  0.2158216 127.1615       4.468803  128.0732       8.135736  126.7676       5.347775  11.29082  0.3602809 11.24778  0.2377259 0.4304886E-01  0.4316433 
1 1 1 3  2  -7  o 16.03827  0.2625522 258.1039       8.369918  261.9064       12.59444  255.0961       11.20135  16.13982  0.3901668 15.93671  0.3514322 0.2031097      0.5251045 
1 1 1 3  2  -6  o 4.015128  0.2466013 16.49692       1.910382  14.93552       3.058770  17.49550       2.446142  3.853863  0.3968446 4.176392  0.2928535 -0.3225288     0.4932026 
1 1 1 3  2  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  2  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  2  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  2  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  2  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  2  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  2  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  2  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  2  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  2  4   o 14.27878  0.3541576 204.7923       10.11388  0.000000       0.000000  204.7923       10.11388  ?         ?         14.27878  0.3541576 ?              ?         
1 1 1 3  2  5   o 23.66283  0.3164183 564.1409       14.95174  559.6909       21.70704  568.1581       20.62440  23.56907  0.4604985 23.75659  0.4340773 -0.1875267     0.6328365 
1 1 1 3  2  6   o 3.153111  0.2351896 9.743276       1.357516  10.57124       2.531321  9.409015       1.608364  3.242564  0.3903270 3.063657  0.2624908 0.1789067      0.4703792 
1 1 1 3  2  7   o 14.37099  0.2567954 207.4098       7.354035  208.4965       10.88585  206.4975       9.974198  14.40282  0.3779069 14.33916  0.3477957 0.6365967E-01  0.5135908 
1 1 1 3  2  8   o 11.02065  0.2173266 122.8818       4.423901  119.1842       7.902256  124.5697       5.338948  10.89161  0.3627681 11.14968  0.2394215 -0.2580738     0.4346532 
1 1 1 3  2  9   o 11.09160  0.2171621 124.6150       4.452644  120.3223       7.932468  126.5897       5.380190  10.94349  0.3624286 11.23971  0.2393386 -0.2962141     0.4343241 
1 1 1 3  2  10  o 1.857773  0.2987348 3.460567       1.008549  3.970385       1.875582  3.253191       1.196210  1.946458  0.4838741 1.769088  0.3504793 0.1773698      0.5974695 
1 1 1 3  2  11  o 9.710037  0.1662279 94.47782       3.227898  95.83923       4.564138  93.11546       4.565736  9.780169  0.2333364 9.639906  0.2368143 0.1402626      0.3324558 
1 1 1 3  2  12  o 20.24020  0.2023257 410.8992       8.189702  416.1801       11.58065  405.6158       11.58332  20.37069  0.2842479 20.10971  0.2880032 0.2609863      0.4046514 
1 1 1 3  2  13  o 19.19368  0.2394975 373.6915       8.695000  381.8887       10.74738  358.1604       14.79342  19.51501  0.2753618 18.87235  0.3919337 0.6426659      0.4789950 
1 1 1 3  2  14  o 3.979166  0.2066003 16.10762       1.567613  16.66887       1.961842  15.11639       2.607204  4.078410  0.2405155 3.879923  0.3359866 0.1984868      0.4132006 
1 1 1 3  2  15  o 19.50022  0.2775626 382.2230       10.81799  388.1904       15.63073  376.7366       14.98742  19.64471  0.3978356 19.35573  0.3871573 0.2889805      0.5551251 
1 1 1 3  2  16  o 8.804875  0.1973163 76.76102       3.219831  80.38956       5.826589  75.16580       3.863303  8.948082  0.3255776 8.661669  0.2230115 0.2864132      0.3946326 
1 1 1 3  2  17  o 5.296710  0.1992035 27.23096       1.964909  30.62107       3.578888  25.76814       2.350921  5.522447  0.3240310 5.070974  0.2318017 0.4514723      0.3984070 
1 1 1 3  2  18  o 1.255810  0.2772309 1.505026       0.7514662 1.889041       1.245880  1.285431       0.9421365 1.367957  0.4173381 1.143663  0.3650437 0.2242944      0.5544619 
1 1 1 3  2  19  o 3.089277  0.1549888 9.557973       0.9565979 9.468656       1.320085  9.656738       1.388147  3.074210  0.2147032 3.104345  0.2235813 -0.3013515E-01 0.3099775 
1 1 1 3  2  20  o 7.980547  0.1298586 63.81537       2.071553  65.63297       2.912849  61.95529       2.946680  8.095821  0.1798983 7.865273  0.1873222 0.2305484      0.2597171 
1 1 1 3  2  21  o 3.622312  0.1464387 13.16041       1.059587  13.84367       1.493428  12.46781       1.503588  3.717293  0.2008757 3.527330  0.2131340 0.1899626      0.2928773 
1 1 1 3  2  22  o 0.9160004 0.2758231 -0.1473086E-01 0.8842914 0.9951247E-01  1.308566  -0.1107515     1.199672  0.9548205 0.4020942 0.8771802 0.3776687 0.7764035E-01  0.5516461 
1 1 1 3  2  23  o 2.355664  0.2822059 5.440042       1.270618  7.579563       2.029370  4.060501       1.629559  2.743074  0.3699079 1.968253  0.4262966 0.7748203      0.5644118 
1 1 1 3  2  24  o 4.461496  0.2118874 19.01212       1.824952  23.92071       3.118776  16.45630       2.250458  4.875813  0.3198211 4.047181  0.2780279 0.8286319      0.4237748 
1 1 1 3  2  25  o 7.087259  0.1971146 49.92597       2.654110  52.37498       4.576335  48.68472       3.258008  7.210843  0.3173232 6.963675  0.2339288 0.2471676      0.3942292 
1 1 1 3  2  26  o 1.088152  0.2843845 0.7146630      0.8118094 1.629320       1.373498  0.2235763      1.006417  1.308842  0.4419918 0.8674629 0.3579684 0.4413790      0.5687690 
1 1 1 3  2  27  o 4.168880  0.1480467 17.47500       1.233575  16.74877       1.744347  18.20155       1.744729  4.081761  0.2136757 4.255998  0.2049730 -0.1742368     0.2960933 
1 1 1 3  2  28  o 6.005073  0.1357209 36.26707       1.629327  37.64321       2.312230  34.90985       2.296284  6.118750  0.1889463 5.891396  0.1948846 0.2273540      0.2714419 
1 1 1 3  2  29  o 8.198484  0.1517519 68.54282       2.412727  70.95251       3.089576  64.77628       3.862682  8.395000  0.1840129 8.001968  0.2413583 0.3930311      0.3035038 
1 1 1 3  2  30  o 1.310065  0.2692803 1.670994       0.8204788 2.890486       1.198662  0.5959042      1.125459  1.639498  0.3738509 0.9806316 0.3876634 0.6588660      0.5385605 
1 1 1 3  2  31  o 8.353142  0.1510251 70.60468       2.463034  69.95860       3.152433  71.61713       3.946282  8.316879  0.1895202 8.389405  0.2351944 -0.7252598E-01 0.3020501 
1 1 1 3  2  32  o 5.025240  0.1670646 25.83342       1.621163  26.29029       2.053497  25.07763       2.641207  5.096014  0.2014807 4.954466  0.2665481 0.1415486      0.3341292 
1 1 1 3  2  33  o 9.360861  0.1517446 88.60786       2.772420  88.74860       3.555310  88.38950       4.428557  9.381338  0.1894884 9.340383  0.2370651 0.4095554E-01  0.3034892 
1 1 1 3  2  34  o 1.198500  0.3002666 1.266216       0.8978510 1.631251       1.369555  0.9910819      1.189007  1.297520  0.4413413 1.099481  0.4072567 0.1980383      0.6005332 
1 1 1 3  2  35  o 2.479594  0.2218032 6.250289       1.089162  5.161692       1.511261  7.426797       1.571098  2.251955  0.3355441 2.707232  0.2901668 -0.4552774     0.4436064 
1 1 1 3  2  36  f 8.969898  0.1353964 80.90093       2.428924  80.33284       3.437444  81.46742       3.432597  8.938242  0.1922886 9.001555  0.1906669 -0.6331348E-01 0.2707928 
1 1 1 3  2  37  o 4.517867  0.1594861 20.58139       1.440047  20.93177       2.009919  20.21182       2.064236  4.558176  0.2204740 4.477559  0.2305091 0.8061695E-01  0.3189722 
1 1 1 3  2  38  o 1.050240  0.3116477 0.2725388      1.088449  -0.4285953     1.861678  0.6366782      1.341646  1.040817  0.4588186 1.059663  0.4218799 -0.1884556E-01 0.6232954 
1 1 1 3  2  39  o 5.002494  0.1547703 25.30075       1.548149  24.60790       2.180609  26.00490       2.198326  4.932902  0.2210270 5.072085  0.2167083 -0.1391830     0.3095406 
1 1 1 3  2  40  o 7.838818  0.1554180 62.65704       2.388548  60.71082       3.735656  64.00292       3.106525  7.723396  0.2418402 7.954239  0.1952748 -0.2308431     0.3108359 
1 1 1 3  2  41  o 4.812136  0.1756846 23.44587       1.669454  25.11441       2.609126  22.28919       2.172360  4.949002  0.2636012 4.675270  0.2323245 0.2737317      0.3513691 
1 1 1 3  2  42  o 0.9984082 0.3143055 -0.4590218     1.273230  -0.7089745E-01 1.773930  -0.8714148     1.828550  1.041182  0.4537041 0.9556345 0.4350912 0.8554727E-01  0.6286110 
1 1 1 3  2  43  f 1.431102  0.3472324 2.009890       1.306256  3.109612       1.692973  0.3920461      2.053415  1.677015  0.4802435 1.185188  0.5016450 0.4918275      0.6944649 
1 1 1 3  2  44  o 5.650113  0.1918975 32.73274       2.161200  30.65455       3.114305  34.66323       3.001605  5.470450  0.2846480 5.829776  0.2574374 -0.3593264     0.3837949 
1 1 1 3  2  45  o 5.655682  0.1742197 32.36027       1.936304  33.75589       3.062058  31.43035       2.499490  5.747893  0.2663635 5.563470  0.2246341 0.1844230      0.3484394 
1 1 1 3  2  46  o 1.587479  0.3841023 2.507575       1.518388  3.794102       2.229636  1.394919       2.073505  1.831320  0.5582099 1.343638  0.5277689 0.4876820      0.7682046 
1 1 1 3  2  47  o 1.896665  0.3866614 4.095912       1.588915  5.551715       2.338138  2.846728       2.165869  2.183597  0.5387138 1.609732  0.5548115 0.5738647      0.7733229 
1 1 1 3  2  48  o 3.679562  0.3127025 14.71920       2.127853  14.51197       2.565625  15.17586       3.808581  3.701044  0.3466083 3.658080  0.5205711 0.4296350E-01  0.6254051 
1 1 1 3  2  49  o 3.176922  0.4170742 12.24211       2.525584  9.836187       3.800767  14.14442       3.379637  2.784333  0.6867989 3.569511  0.4734033 -0.7851787     0.8341483 
1 1 1 3  2  50  f 1.490761  0.4403555 1.447279       2.183031  1.350503       2.945336  1.565252       3.251927  1.456134  0.6075595 1.525388  0.6375917 -0.6925380E-01 0.8807110 
1 1 1 3  2  51  o 2.072394  0.4501408 5.137674       1.942599  5.417302       3.562605  5.019353       2.317426  2.082179  0.7118001 2.062609  0.5512238 0.1957035E-01  0.9002816 
1 1 1 3  2  52  o 3.634980  0.2307940 13.97755       1.661915  13.75530       2.513869  14.15009       2.215002  3.595047  0.3496295 3.674912  0.3013680 -0.7986498E-01 0.4615880 
1 1 1 3  2  53  o 3.754575  0.2115031 14.90592       1.587368  14.33288       2.239379  15.48463       2.250415  3.678412  0.3043949 3.830737  0.2937313 -0.1523254     0.4230063 
1 1 1 3  2  54  o 1.582539  0.3563114 3.038844       1.329652  3.948213       1.799178  1.944447       1.973746  1.804674  0.4871353 1.360405  0.5201255 0.4442692      0.7126229 
1 1 1 3  2  55  o 1.681378  0.3675307 3.452344       1.381396  2.671999       1.896842  4.333596       2.015755  1.497104  0.5190286 1.865653  0.5205042 -0.3685496     0.7350614 
1 1 1 3  2  56  o 1.172029  0.3517551 0.7823122      1.451128  1.347914       1.843522  -0.1389661     2.352818  1.227933  0.4926066 1.116126  0.5022602 0.1118072      0.7035102 
1 1 1 3  2  57  o 2.246148  0.3569068 6.323809       1.547692  6.617464       1.940289  5.810137       2.566199  2.413815  0.4019133 2.078481  0.5899116 0.3353341      0.7138137 
1 1 1 3  2  58  o 2.035926  0.4020212 5.638536       1.693380  5.910718       2.147219  5.190754       2.754104  2.163726  0.5053338 1.908126  0.6253973 0.2556000      0.8040423 
1 1 1 3  2  59  o 4.518092  0.1995150 21.98897       1.797480  22.82672       2.484720  21.06922       2.603478  4.623207  0.2687226 4.412977  0.2949798 0.2102299      0.3990300 
1 1 1 3  2  60  o 1.407059  0.3592317 2.261903       1.425660  3.895875       2.003463  0.5857483      2.029159  1.705003  0.5307716 1.109116  0.4842224 0.5958871      0.7184635 
1 1 1 3  2  61  o 1.174175  0.3518563 1.224183       1.427108  1.514972       2.111583  0.9796764      1.936266  1.222848  0.5126508 1.125502  0.4820794 0.9734607E-01  0.7037126 
1 1 1 3  2  62  o 0.9891896 0.3208175 -0.2709548     1.449554  -1.196117      1.966550  0.8297451      2.145016  0.8711776 0.4141674 1.107202  0.4900621 -0.2360241     0.6416351 
1 1 1 3  3  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  3  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  3  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  3  3   o 2.867220  0.3407333 8.255111       1.953915  0.000000       0.000000  8.255111       1.953915  ?         ?         2.867220  0.3407333 ?              ?         
1 1 1 3  3  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 3  3  5   o 16.94602  0.3673342 288.5580       12.44971  0.000000       0.000000  288.5580       12.44971  ?         ?         16.94602  0.3673342 ?              ?         
1 1 1 3  3  6   o 2.103238  0.3223756 4.107786       1.276548  6.749934       2.246771  2.848258       1.551259  2.550638  0.4572293 1.655839  0.4545828 0.8947994      0.6447512 
1 1 1 3  3  7   o 6.395423  0.2123509 40.54898       2.496313  42.26506       4.579374  39.82343       2.977624  6.486601  0.3529871 6.304245  0.2361603 0.1823568      0.4247018 
1 1 1 3  3  8   o 16.21732  0.2369829 262.6094       7.141594  268.0253       12.78018  260.1503       8.611584  16.32627  0.3913992 16.10836  0.2673017 0.2179127      0.4739657 
1 1 1 3  3  9   o 12.98831  0.2246825 169.5868       5.398047  168.5951       9.678234  170.0346       6.503608  12.95162  0.3736301 13.02500  0.2496587 -0.7337475E-01 0.4493650 
1 1 1 3  3  10  f 0.9655693 0.2968442 -0.6290944     0.9980546 0.6448958      1.837627  -1.162134      1.188650  1.213723  0.4900832 0.7174153 0.3350888 0.4963079      0.5936884 
1 1 1 3  3  11  o 2.463319  0.2774874 6.094296       1.365820  6.472308       1.968438  5.743342       1.896682  2.537042  0.3879396 2.389596  0.3968624 0.1474452      0.5549747 
1 1 1 3  3  12  o 12.27222  0.2056305 152.0276       4.829148  154.4210       6.037028  147.7750       8.047177  12.41297  0.2431741 12.13147  0.3316655 0.2815056      0.4112610 
1 1 1 3  3  13  o 5.977575  0.1636829 35.71247       1.954006  38.44035       2.840020  33.26038       2.692630  6.193895  0.2292596 5.761255  0.2336843 0.4326406      0.3273658 
1 1 1 3  3  14  o 0.8226492 0.2646040 -0.9390172     0.9762619 -2.468265      1.676098  -0.1538143     1.201023  0.7744561 0.3719992 0.8708423 0.3764009 -0.9638613E-01 0.5292079 
1 1 1 3  3  15  o 7.041806  0.1980208 49.93572       2.341502  49.37449       4.882443  50.10335       2.668377  7.010145  0.3482412 7.073468  0.1886187 -0.6332254E-01 0.3960416 
1 1 1 3  3  16  o 12.89032  0.2057607 167.1163       4.521256  165.9699       9.235870  167.4776       5.185014  12.84973  0.3593800 12.93091  0.2004892 -0.8117771E-01 0.4115215 
1 1 1 3  3  17  o 7.788918  0.1644093 60.85012       2.559106  62.88702       3.592817  58.75246       3.646015  7.921752  0.2267691 7.656085  0.2381122 0.2656674      0.3288186 
1 1 1 3  3  18  o 0.9149531 0.2564482 0.4449958      0.6989592 0.5586678      0.9503862 0.3110794      1.031550  0.9308760 0.3596320 0.8990301 0.3656878 0.3184581E-01  0.5128964 
1 1 1 3  3  19  o 3.165188  0.2083305 10.11737       1.310932  10.94939       1.812012  9.203644       1.898915  3.303363  0.2742678 3.027013  0.3136615 0.2763495      0.4166610 
1 1 1 3  3  20  o 10.68806  0.1651025 114.4769       3.527582  112.7535       4.900204  116.3307       5.082285  10.60489  0.2310350 10.77122  0.2359197 -0.1663218     0.3302050 
1 1 1 3  3  21  o 9.006437  0.1989702 81.45667       3.442819  81.43736       5.727353  81.46758       4.308048  9.000417  0.3181715 9.012457  0.2390052 -0.1204014E-01 0.3979405 
1 1 1 3  3  22  o 1.315394  0.3342685 1.495843       1.076668  1.176268       1.927808  1.640709       1.297958  1.327368  0.5123714 1.303419  0.4294382 0.2394903E-01  0.6685370 
1 1 1 3  3  23  o 4.083977  0.2244507 17.07742       1.767487  15.64270       2.843935  17.98034       2.256118  3.937779  0.3611090 4.230175  0.2666697 -0.2923951     0.4489014 
1 1 1 3  3  24  o 4.854309  0.2072002 24.45961       1.722070  22.30470       3.415071  25.19438       1.994165  4.697359  0.3635097 5.011259  0.1989685 -0.3139000     0.4144005 
1 1 1 3  3  25  o 1.359988  0.2762775 1.981577       0.9183006 -0.3811813E-01 1.553301  3.066760       1.138582  1.008798  0.4319284 1.711178  0.3446082 -0.7023807     0.5525549 
1 1 1 3  3  26  o 2.008530  0.2383139 4.158087       0.9357539 4.276234       1.301058  4.031477       1.346841  2.054451  0.3166438 1.962610  0.3562454 0.9184170E-01  0.4766278 
1 1 1 3  3  27  o 2.558957  0.1914011 6.631152       0.9781887 6.598555       1.419576  6.660623       1.349796  2.552093  0.2781199 2.565820  0.2630340 -0.1372719E-01 0.3828023 
1 1 1 3  3  28  o 8.914254  0.1354799 80.12485       2.412565  75.18196       3.391539  85.18813       3.432596  8.634065  0.1964045 9.194444  0.1866669 -0.5603790     0.2709599 
1 1 1 3  3  29  o 6.794791  0.1386222 46.66156       1.881934  43.86630       2.634463  49.57439       2.689296  6.585543  0.2000186 7.004039  0.1919818 -0.4184961     0.2772444 
1 1 1 3  3  30  o 1.056716  0.2965913 0.6239276      0.9866121 1.306270       1.222353  -0.6515468     1.671211  1.174206  0.4159403 0.9392264 0.4229177 0.2349800      0.5931827 
1 1 1 3  3  31  o 3.701206  0.2197028 14.08056       1.625785  13.75350       2.263719  14.42896       2.336417  3.657248  0.3094840 3.745164  0.3119245 -0.8791566E-01 0.4394056 
1 1 1 3  3  32  o 11.77978  0.1995288 144.1008       4.037623  147.0680       4.674101  135.3766       8.014568  12.07745  0.1935053 11.48211  0.3490023 0.5953360      0.3990575 
1 1 1 3  3  33  o 1.320890  0.3217951 1.681402       1.019154  1.872314       1.279561  1.350137       1.685511  1.351311  0.4247534 1.290470  0.4835214 0.6084037E-01  0.6435902 
1 1 1 3  3  34  o 2.102739  0.2547275 4.550247       1.042378  3.903958       1.419072  5.307600       1.536173  1.921845  0.3826446 2.283632  0.3363442 -0.3617870     0.5094549 
1 1 1 3  3  35  o 1.706735  0.3002168 3.103923       1.022815  2.796413       1.437012  3.419672       1.456133  1.621519  0.4343712 1.791951  0.4145385 -0.1704314     0.6004336 
1 1 1 3  3  36  o 7.588835  0.1390828 57.92402       2.110681  57.38386       2.956484  58.48549       3.014261  7.552981  0.1957164 7.624689  0.1976645 -0.7170725E-01 0.2781657 
1 1 1 3  3  37  o 7.794270  0.1384115 61.15631       2.157593  61.46795       3.062674  60.84925       3.040047  7.813921  0.1959755 7.774619  0.1955110 0.3930187E-01  0.2768229 
1 1 1 3  3  38  o 1.623617  0.3025260 2.742443       1.056830  1.432938       1.444061  4.252703       1.550807  1.254875  0.4512790 1.992360  0.4030323 -0.7374847     0.6050519 
1 1 1 3  3  39  f 4.445976  0.1820264 20.00184       1.602072  21.25717       2.476384  19.09828       2.100966  4.560078  0.2715287 4.331873  0.2425008 0.2282047      0.3640528 
1 1 1 3  3  40  o 6.473148  0.2137221 43.33770       2.380205  43.15004       4.772619  43.39983       2.746086  6.410346  0.3722591 6.535952  0.2100755 -0.1256061     0.4274442 
1 1 1 3  3  41  o 2.610467  0.3684047 7.648632       1.696040  7.571981       3.214334  7.678207       1.996603  2.519038  0.6374726 2.701895  0.3694819 -0.1828575     0.7368095 
1 1 1 3  3  42  o 2.345652  0.3887701 6.454615       1.778851  7.260571       2.279593  5.199693       2.844527  2.575260  0.4594465 2.116045  0.6272780 0.4592156      0.7775401 
1 1 1 3  3  43  o 1.814148  0.4170018 2.860687       1.688346  1.537568       2.019050  5.936874       3.078606  1.368281  0.5253633 2.260015  0.6477309 -0.8917340     0.8340036 
1 1 1 3  3  44  o 2.959547  0.3504350 8.916900       1.964051  7.348352       2.415653  11.97606       3.373547  2.585684  0.4849353 3.333411  0.5060202 -0.7477272     0.7008700 
1 1 1 3  3  45  o 4.541608  0.2224290 21.36653       2.012936  23.36311       2.842620  19.35839       2.850840  4.762272  0.2984521 4.320943  0.3298863 0.4413285      0.4448580 
1 1 1 3  3  46  o 0.9085968 0.3129148 -2.362581      1.348406  -2.328260      1.506151  -2.501164      3.026507  0.7069991 0.3427843 1.110194  0.5236044 -0.4031954     0.6258295 
1 1 1 3  3  47  o 1.159252  0.3465312 0.2905382      1.496665  1.613262       1.695226  -4.384399      3.186992  1.300552  0.4853809 1.017953  0.4947129 0.2825986      0.6930624 
1 1 1 3  3  48  o 4.464157  0.2842198 22.77921       2.012575  23.81855       2.284888  19.18187       4.250859  4.813388  0.2373472 4.114926  0.5165170 0.6984615      0.5684396 
1 1 1 3  3  49  o 7.508762  0.2298957 58.59188       3.241214  60.63395       5.679953  57.60583       3.946926  7.546022  0.3763541 7.471501  0.2641320 0.7452106E-01  0.4597914 
1 1 1 3  3  50  o 1.941633  0.4096884 3.688218       1.624978  6.964293       3.063424  2.405502       1.916882  2.386224  0.6319055 1.497043  0.5216067 0.8891810      0.8193767 
1 1 1 3  3  51  o 2.315022  0.4051877 6.875165       1.726679  5.025199       3.677508  7.398327       1.955647  1.999933  0.7200608 2.630110  0.3717803 -0.6301775     0.8103753 
1 1 1 3  3  52  o 2.110829  0.3514276 5.522404       1.500999  3.811523       2.400302  6.621068       1.923484  1.760895  0.5841718 2.460763  0.3908309 -0.6998681     0.7028552 
1 1 1 3  3  53  o 2.403680  0.3191381 6.741313       1.477411  6.560884       2.103733  6.916899       2.075307  2.363468  0.4616106 2.443892  0.4408084 -0.8042407E-01 0.6382761 
1 1 1 3  3  54  o 1.726916  0.3815335 3.402986       1.520794  1.894017       1.964823  5.657906       2.401865  1.347026  0.5180088 2.106806  0.5603018 -0.7597806     0.7630669 
1 1 1 3  3  55  o 1.323104  0.3602640 1.804602       1.361424  2.242278       1.866590  1.307128       1.990021  1.402012  0.5117610 1.244196  0.5072092 0.1578163      0.7205279 
1 1 1 3  3  56  o 4.666639  0.2145250 23.37210       1.965147  23.19440       2.548146  23.63290       3.087012  4.676369  0.2724493 4.656910  0.3314442 0.1945829E-01  0.4290499 
1 1 1 3  3  57  o 2.569373  0.3419423 8.150665       1.656864  8.614758       2.122644  7.426960       2.650671  2.761135  0.3843788 2.377611  0.5656422 0.3835247      0.6838846 
1 1 1 3  3  58  o 1.292616  0.3444529 1.259026       1.524329  3.592717       1.955008  -2.359658      2.434457  1.659652  0.5254391 0.9255792 0.4455391 0.7340733      0.6889059 
1 1 1 3  3  59  o 2.408112  0.3328436 7.167267       1.544855  7.107401       2.217665  7.223707       2.153267  2.387903  0.4809847 2.428321  0.4602100 -0.4041767E-01 0.6656873 
1 1 1 3  3  60  f 3.596158  0.2364419 14.56284       1.692651  13.53015       2.439087  15.52220       2.350888  3.449625  0.3535293 3.742691  0.3140639 -0.2930660     0.4728838 
1 1 1 3  3  61  o 4.406233  0.2078662 21.61704       1.831349  21.30350       2.555453  21.94810       2.625818  4.376470  0.2919536 4.435996  0.2959671 -0.5952549E-01 0.4157324 
1 1 1 3  3  62  o 1.066718  0.3315870 -0.2421787E-02 1.488863  -2.172709      2.051933  2.410612       2.163646  0.8132731 0.3956376 1.320163  0.5322316 -0.5068899     0.6631739 
1 1 1 4  0  -63 o 0.7384236 0.4254262 -3.141547      2.442698  0.000000       0.000000  -3.141547      2.442698  0.7384236 0.4254262 0.7384236 0.4254262 0.000000       0.000000  
1 1 1 4  0  -62 o 3.616199  0.5214990 12.13581       3.000599  0.000000       0.000000  12.13581       3.000599  3.616199  0.5214990 3.616199  0.5214990 0.000000       0.000000  
1 1 1 4  0  -61 o 2.068082  0.3384505 19.71523       2.581654  21.03767       4.374251  19.00837       3.198037  0.000000  0.5497995 4.136164  0.3948612 0.000000       0.000000  
1 1 1 4  0  -60 o 4.208188  0.4119340 18.96309       2.543510  14.98366       4.324560  21.06773       3.144995  4.005291  0.7400278 4.411086  0.3621013 0.000000       0.000000  
1 1 1 4  0  -59 o 0.000000  0.4226925 11.62379       2.585265  0.000000       0.000000  11.62379       2.585265  0.000000  0.4226925 0.000000  0.4226925 0.000000       0.000000  
1 1 1 4  0  -58 o 1.167881  0.4077139 -0.5273947     1.999945  -0.7536167     3.360968  -0.4033819     2.488457  1.221888  0.6098574 1.113875  0.5412914 0.000000       0.000000  
1 1 1 4  0  -57 o 6.226554  0.2598443 42.33700       2.977897  38.04103       5.090959  44.57138       3.671532  5.899638  0.4369743 6.553470  0.2813001 0.000000       0.000000  
1 1 1 4  0  -56 o 2.133449  0.5257685 3.862256       1.873058  3.802946       3.422373  3.887618       2.237990  2.099557  0.7971739 2.167341  0.6857433 0.000000       0.000000  
1 1 1 4  0  -55 o 2.781751  0.6200011 6.831908       2.580529  6.518034       3.501837  7.204896       3.817385  2.722932  0.8576956 2.840571  0.8955243 0.000000       0.000000  
1 1 1 4  0  -54 o 2.260363  0.5788401 4.344904       2.474757  2.966081       3.397698  5.902948       3.611773  1.930711  0.7679595 2.590015  0.8662919 0.000000       0.000000  
1 1 1 4  0  -53 f 1.951625  0.5345104 2.910612       2.240434  3.677591       3.277525  2.237864       3.069592  2.123338  0.7900725 1.779913  0.7201325 0.000000       0.000000  
1 1 1 4  0  -52 o 5.087670  0.2740408 28.03353       2.552835  24.96437       4.344393  29.65221       3.154998  4.811771  0.4611635 5.363568  0.2961783 0.000000       0.000000  
1 1 1 4  0  -51 o 1.456190  0.4462066 0.8684328      1.823749  0.8119543      3.052650  0.8997797      2.274227  1.512876  0.6657586 1.399504  0.5942785 0.000000       0.000000  
1 1 1 4  0  -50 o 0.9441247 0.3481082 -1.524578      1.634680  -6.435810      2.889225  0.7877846      1.982505  0.5728412 0.4181715 1.315408  0.5566416 0.000000       0.000000  
1 1 1 4  0  -49 o 1.501006  0.4487305 0.7221627      1.748529  2.693516       2.920832  -0.3789013     2.182884  1.908092  0.7315614 1.093920  0.5198597 0.000000       0.000000  
1 1 1 4  0  -48 o 8.604461  0.2508535 75.34602       4.308616  0.000000       0.000000  75.34602       4.308616  8.604461  0.2508535 8.604461  0.2508535 0.000000       0.000000  
1 1 1 4  0  -47 o 2.461395  0.6307494 4.823640       2.125865  0.000000       0.000000  4.823640       2.125865  2.461395  0.6307494 2.461395  0.6307494 0.000000       0.000000  
1 1 1 4  0  -46 o 2.362732  0.6697307 4.365796       2.212677  0.000000       0.000000  4.365796       2.212677  2.362732  0.6697307 2.362732  0.6697307 0.000000       0.000000  
1 1 1 4  0  -45 o 1.192148  0.5342487 0.1591942      2.037447  0.000000       0.000000  0.1591942      2.037447  1.192148  0.5342487 1.192148  0.5342487 0.000000       0.000000  
1 1 1 4  0  -44 o 5.418836  0.2374272 30.24141       2.387957  30.06440       4.162254  30.32826       2.915508  5.379929  0.3916000 5.457743  0.2685817 0.000000       0.000000  
1 1 1 4  0  -43 o 2.342728  0.5251126 4.282011       2.045198  2.452101       2.832692  6.274614       2.955935  1.882308  0.7209390 2.803149  0.7636883 0.000000       0.000000  
1 1 1 4  0  -42 o 1.239797  0.4040489 -0.5272415     1.808288  1.414229       2.514935  -2.605291      2.601892  1.577960  0.6456468 0.9016352 0.4859654 0.000000       0.000000  
1 1 1 4  0  -41 o 1.568204  0.4550382 0.3346908      1.911525  -2.345884      2.552136  3.760022       2.884969  0.9203687 0.4897925 2.216039  0.7670347 0.000000       0.000000  
1 1 1 4  0  -40 o 3.813226  0.3005267 13.99936       1.898401  12.41643       3.202540  14.85692       2.357195  3.835959  0.5112898 3.790494  0.3159872 0.000000       0.000000  
1 1 1 4  0  -39 o 2.094072  0.4846820 3.206875       1.542312  3.510842       2.587139  3.039290       1.920984  2.174702  0.7321792 2.013441  0.6352796 0.000000       0.000000  
1 1 1 4  0  -38 o 0.8344350 0.3086686 -1.544901      1.287667  -1.632604      2.232217  -1.501162      1.576388  0.9351773 0.4800887 0.7336926 0.3880980 0.000000       0.000000  
1 1 1 4  0  -37 f 2.024893  0.4514108 3.267125       1.485774  2.036176       2.491581  3.946387       1.850859  1.782824  0.6788498 2.266961  0.5951889 0.000000       0.000000  
1 1 1 4  0  -36 o 8.385651  0.2093388 72.82944       3.265081  65.87669       5.604134  76.40231       4.017352  8.057113  0.3492688 8.714189  0.2308727 0.000000       0.000000  
1 1 1 4  0  -35 o 6.837985  0.2005200 45.68840       2.601701  52.56293       4.542320  42.33199       3.173902  7.199672  0.3168498 6.476298  0.2458440 0.000000       0.000000  
1 1 1 4  0  -34 o 4.622628  0.2301513 21.61761       1.998564  22.82431       3.438976  21.00221       2.455855  4.703213  0.3709045 4.542043  0.2725955 0.000000       0.000000  
1 1 1 4  0  -33 o 1.142961  0.3387144 -0.9580898E-01 1.240911  -4.102799      2.124298  1.979754       1.528883  0.6388547 0.3796255 1.647068  0.5610652 0.000000       0.000000  
1 1 1 4  0  -32 o 14.33971  0.2152284 208.2064       5.800240  211.1103       10.10728  206.7805       7.082547  14.37576  0.3520159 14.30367  0.2477456 0.000000       0.000000  
1 1 1 4  0  -31 o 1.301557  0.3911468 7.808580       1.506118  5.330230       2.556931  9.125329       1.863757  2.603114  0.7108775 0.000000  0.3265523 0.000000       0.000000  
1 1 1 4  0  -30 o 1.086145  0.3327171 0.1871015      1.126259  -2.083540      1.977248  1.277660       1.370286  0.7893604 0.4247005 1.382929  0.5122812 0.000000       0.000000  
1 1 1 4  0  -29 o 2.033836  0.6711441 3.052350       2.157769  3.052350       2.157769  0.000000       0.000000  2.033836  0.6711441 2.033836  0.6711441 0.000000       0.000000  
1 1 1 4  0  -28 o 8.531668  0.3295892 73.63466       5.604834  73.63466       5.604834  0.000000       0.000000  8.531668  0.3295892 8.531668  0.3295892 0.000000       0.000000  
1 1 1 4  0  -27 f 1.017923  0.4797600 -0.4423831     1.826117  -0.4423831     1.826117  0.000000       0.000000  1.017923  0.4797600 1.017923  0.4797600 0.000000       0.000000  
1 1 1 4  0  -26 o 1.648521  0.3207808 10.60782       1.839006  12.35764       2.590736  8.830680       2.610876  0.000000  0.3892519 3.297043  0.5099846 0.000000       0.000000  
1 1 1 4  0  -25 o 2.870875  0.3923823 6.520482       1.618829  6.070390       2.260351  6.994452       2.319535  2.780730  0.5771343 2.961020  0.5317625 0.000000       0.000000  
1 1 1 4  0  -24 o 0.000000  0.2843052 13.02733       1.942623  12.70894       2.685029  13.37707       2.814080  0.000000  0.3978524 0.000000  0.4062403 0.000000       0.000000  
1 1 1 4  0  -23 o 1.430568  0.3899060 1.243672       1.202615  0.5437216      1.916914  1.697982       1.544346  1.287435  0.5461244 1.573701  0.5566460 0.000000       0.000000  
1 1 1 4  0  -22 o 1.450878  0.4012013 1.167943       1.278036  1.546880       1.876017  0.8397738      1.745828  1.572082  0.5928420 1.329675  0.5407293 0.000000       0.000000  
1 1 1 4  0  -21 o 3.313504  0.4670327 8.976242       2.481658  0.000000       0.000000  8.976242       2.481658  3.313504  0.4670327 3.313504  0.4670327 0.000000       0.000000  
1 1 1 4  0  -20 o 4.769992  0.3519982 23.17933       3.316024  0.000000       0.000000  23.17933       3.316024  4.769992  0.3519982 4.769992  0.3519982 0.000000       0.000000  
1 1 1 4  0  -19 o 14.11488  0.3532608 200.0999       9.958357  0.000000       0.000000  200.0999       9.958357  14.11488  0.3532608 14.11488  0.3532608 0.000000       0.000000  
1 1 1 4  0  -18 o 2.631556  0.5291477 5.438638       1.978543  0.000000       0.000000  5.438638       1.978543  2.631556  0.5291477 2.631556  0.5291477 0.000000       0.000000  
1 1 1 4  0  -17 o 17.17200  0.2682961 296.1296       9.203403  291.5826       13.01281  300.6806       13.01835  17.03937  0.3822798 17.30464  0.3765546 0.000000       0.000000  
1 1 1 4  0  -16 o 11.62984  0.2428342 135.9030       5.637092  135.8114       7.962767  135.9950       7.981369  11.62595  0.3431329 11.63374  0.3437057 0.000000       0.000000  
1 1 1 4  0  -15 o 17.21695  0.2703920 297.7501       9.295359  309.1047       13.15502  286.4277       13.13624  17.54667  0.3752454 16.88723  0.3894076 0.000000       0.000000  
1 1 1 4  0  -14 o 1.681781  0.4009429 2.014231       1.173248  2.793227       1.624368  1.164592       1.696422  1.942642  0.5814243 1.420920  0.5522377 0.000000       0.000000  
1 1 1 4  0  -13 o 12.89056  0.2524751 166.9210       6.497415  169.4794       9.223778  164.4012       9.154083  12.98905  0.3556627 12.79207  0.3584394 0.000000       0.000000  
1 1 1 4  0  -12 o 8.652445  0.3441866 75.37798       5.934700  0.000000       0.000000  75.37798       5.934700  8.652445  0.3441866 8.652445  0.3441866 0.000000       0.000000  
1 1 1 4  0  -11 o 26.53211  0.4797100 707.5403       25.43667  0.000000       0.000000  707.5403       25.43667  26.53211  0.4797100 26.53211  0.4797100 0.000000       0.000000  
1 1 1 4  0  -10 o 2.854811  0.4911666 6.511687       2.096606  0.000000       0.000000  6.511687       2.096606  2.854811  0.4911666 2.854811  0.4911666 0.000000       0.000000  
1 1 1 4  0  -9  o 6.936120  0.3494964 48.57877       4.820212  0.000000       0.000000  48.57877       4.820212  6.936120  0.3494964 6.936120  0.3494964 0.000000       0.000000  
1 1 1 4  0  -8  o 3.181822  0.4448372 8.277191       2.275775  0.000000       0.000000  8.277191       2.275775  3.181822  0.4448372 3.181822  0.4448372 0.000000       0.000000  
1 1 1 4  0  -7  o 11.31786  0.3646873 128.7940       8.235548  0.000000       0.000000  128.7940       8.235548  11.31786  0.3646873 11.31786  0.3646873 0.000000       0.000000  
1 1 1 4  0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  0  2   o 2.141468  0.5544876 3.483684       1.627055  0.000000       0.000000  3.483684       1.627055  2.141468  0.5544876 2.141468  0.5544876 0.000000       0.000000  
1 1 1 4  0  3   o 12.11007  0.3642827 147.3956       8.804912  0.000000       0.000000  147.3956       8.804912  12.11007  0.3642827 12.11007  0.3642827 0.000000       0.000000  
1 1 1 4  0  4   o 25.68734  0.4714086 663.1049       24.20008  0.000000       0.000000  663.1049       24.20008  25.68734  0.4714086 25.68734  0.4714086 0.000000       0.000000  
1 1 1 4  0  5   o 22.00024  0.4331624 486.1830       19.04268  0.000000       0.000000  486.1830       19.04268  22.00024  0.4331624 22.00024  0.4331624 0.000000       0.000000  
1 1 1 4  0  6   o 1.674655  0.5614138 1.994334       1.518092  0.000000       0.000000  1.994334       1.518092  1.674655  0.5614138 1.674655  0.5614138 0.000000       0.000000  
1 1 1 4  0  7   o 26.85892  0.4770380 724.9973       25.60722  0.000000       0.000000  724.9973       25.60722  26.85892  0.4770380 26.85892  0.4770380 0.000000       0.000000  
1 1 1 4  0  8   f 11.16987  0.3421419 125.3757       7.627128  0.000000       0.000000  125.3757       7.627128  11.16987  0.3421419 11.16987  0.3421419 0.000000       0.000000  
1 1 1 4  0  9   o 16.95118  0.2691634 288.4908       9.113077  296.4958       12.95422  280.6477       12.82246  17.18491  0.3773174 16.71745  0.3839626 0.000000       0.000000  
1 1 1 4  0  10  o 1.628108  0.2843777 10.02233       1.648000  8.714230       2.310186  11.37777       2.351615  3.256215  0.4347120 0.000000  0.3667536 0.000000       0.000000  
1 1 1 4  0  11  o 4.352122  0.3485782 19.34307       2.989335  19.34307       2.989335  0.000000       0.000000  4.352122  0.3485782 4.352122  0.3485782 0.000000       0.000000  
1 1 1 4  0  12  o 1.880275  0.3890738 2.707147       1.168943  1.520653       1.686076  3.805243       1.622052  1.535099  0.5684054 2.225451  0.5314407 0.000000       0.000000  
1 1 1 4  0  13  o 10.39376  0.2350382 108.5878       4.873648  107.8906       6.945660  109.2640       6.840304  10.36022  0.3360089 10.42730  0.3287398 0.000000       0.000000  
1 1 1 4  0  14  o 2.537511  0.5321634 5.030437       1.896771  0.000000       0.000000  5.030437       1.896771  2.537511  0.5321634 2.537511  0.5321634 0.000000       0.000000  
1 1 1 4  0  15  o 7.174831  0.3207182 51.88278       4.581265  0.000000       0.000000  51.88278       4.581265  7.174831  0.3207182 7.174831  0.3207182 0.000000       0.000000  
1 1 1 4  0  16  o 20.63247  0.4024844 427.4688       16.59424  0.000000       0.000000  427.4688       16.59424  20.63247  0.4024844 20.63247  0.4024844 0.000000       0.000000  
1 1 1 4  0  17  o 9.975667  0.2214719 99.75355       4.413743  0.000000       0.000000  99.75355       4.413743  9.975667  0.2214719 9.975667  0.2214719 0.000000       0.000000  
1 1 1 4  0  18  o 2.537439  0.2873145 4.629834       1.011685  6.543725       2.026266  3.994296       1.167638  2.853550  0.4663220 2.221329  0.3357711 0.000000       0.000000  
1 1 1 4  0  19  o 12.70957  0.2096986 164.0194       4.938581  156.8204       8.713715  167.4261       5.994272  12.49300  0.3493619 12.92614  0.2320350 0.000000       0.000000  
1 1 1 4  0  20  o 11.64590  0.2046897 136.4079       4.423232  135.3107       7.857840  136.9168       5.351632  11.60371  0.3392477 11.68808  0.2291342 0.000000       0.000000  
1 1 1 4  0  21  o 4.029189  0.1647155 16.47126       1.311747  17.87251       1.839702  15.02212       1.870873  4.208255  0.2199545 3.850123  0.2452442 0.000000       0.000000  
1 1 1 4  0  22  o 0.000000  0.2086959 5.109227       0.8723901 5.028324       1.218406  5.194336       1.249680  0.000000  0.2940322 0.000000  0.2962448 0.000000       0.000000  
1 1 1 4  0  23  o 9.434668  0.1882208 88.89048       3.373032  87.80191       4.160260  90.97887       5.762332  9.356517  0.2226034 9.512818  0.3035721 0.000000       0.000000  
1 1 1 4  0  24  o 5.372277  0.1893391 29.26302       1.927473  29.57172       2.397138  28.69836       3.242008  5.420701  0.2219554 5.323854  0.3068109 0.000000       0.000000  
1 1 1 4  0  25  f 4.803265  0.2385386 22.96719       2.235286  28.60578       3.451809  18.89502       2.933422  5.309179  0.3279465 4.297351  0.3464876 0.000000       0.000000  
1 1 1 4  0  26  o 0.9162455 0.3092449 -0.3774808     0.8773571 -0.9404723E-01 1.969194  -0.4476793     0.9800011 1.140939  0.5181275 0.6915516 0.3377478 0.000000       0.000000  
1 1 1 4  0  27  o 4.690599  0.2249824 23.03995       1.867133  20.96844       3.434010  23.90938       2.224717  4.513978  0.3869150 4.867221  0.2297067 0.000000       0.000000  
1 1 1 4  0  28  o 2.229471  0.2770646 3.960600       0.9124728 3.478463       1.245582  4.519020       1.340503  2.098681  0.4159324 2.360262  0.3661412 0.000000       0.000000  
1 1 1 4  0  29  o 1.703411  0.3725789 2.187061       0.9529064 1.877532       1.427352  2.435942       1.279900  1.612292  0.5436241 1.794530  0.5096400 0.000000       0.000000  
1 1 1 4  0  30  o 1.056879  0.3144155 0.4266688      0.8684443 0.5378925      1.375216  0.3528935      1.120026  1.125473  0.4695200 0.9882860 0.4183053 0.000000       0.000000  
1 1 1 4  0  31  o 7.161983  0.1591866 51.82595       2.274936  52.49373       3.238601  51.17550       3.196307  7.207639  0.2251620 7.116326  0.2250856 0.000000       0.000000  
1 1 1 4  0  32  f 6.382380  0.2151224 43.03338       2.480338  45.34237       2.997082  38.01468       4.418586  6.695752  0.2243758 6.069009  0.3671051 0.000000       0.000000  
1 1 1 4  0  33  o 7.121240  0.1984352 50.46137       2.676334  48.32227       3.276279  54.75174       4.639932  6.913029  0.2376004 7.329450  0.3178871 0.000000       0.000000  
1 1 1 4  0  34  o 1.347240  0.3929721 0.9537095      1.296906  1.375064       1.532133  -0.1112604     2.435798  1.444877  0.5392036 1.249604  0.5718108 0.000000       0.000000  
1 1 1 4  0  35  o 8.490883  0.1631299 72.57907       2.762280  77.25666       3.934445  68.03226       3.879052  8.762688  0.2248344 8.219079  0.2364210 0.000000       0.000000  
1 1 1 4  0  36  o 8.449727  0.1617889 71.80984       2.728573  74.63137       3.896748  69.09565       3.821912  8.613369  0.2265578 8.286085  0.2310284 0.000000       0.000000  
1 1 1 4  0  37  o 10.99181  0.2085917 124.7363       4.244433  130.0401       5.183599  113.9452       7.393828  11.37452  0.2280670 10.60911  0.3493242 0.000000       0.000000  
1 1 1 4  0  38  o 1.430996  0.4203996 0.8477657      1.389262  0.6881520      1.622211  1.286903       2.690743  1.241886  0.5137587 1.620107  0.6655790 0.000000       0.000000  
1 1 1 4  0  39  o 3.095394  0.3941800 9.208135       1.633070  9.735963       1.918971  7.821985       3.109759  3.054959  0.3222809 3.135829  0.7194766 0.000000       0.000000  
1 1 1 4  0  40  o 4.832251  0.2306468 23.55687       2.095568  22.61520       2.568104  25.43330       3.625207  4.707625  0.2749056 4.956876  0.3704305 0.000000       0.000000  
1 1 1 4  0  41  o 1.471537  0.4407782 0.6229131      1.705837  -0.3632428     2.153645  2.283264       2.794482  1.106958  0.5213802 1.836117  0.7108477 0.000000       0.000000  
1 1 1 4  0  42  o 2.990302  0.7689138 7.250955       3.149106  0.000000       0.000000  7.250955       3.149106  2.990302  0.7689138 2.990302  0.7689138 0.000000       0.000000  
1 1 1 4  0  43  o 6.186151  0.3780615 39.61769       4.637469  0.000000       0.000000  39.61769       4.637469  6.186151  0.3780615 6.186151  0.3780615 0.000000       0.000000  
1 1 1 4  0  44  o 13.98225  0.2528360 199.7135       7.058328  199.1943       10.08326  200.2124       9.883699  13.96101  0.3616708 14.00350  0.3534096 0.000000       0.000000  
1 1 1 4  0  45  o 2.076266  0.5452206 3.103956       2.222151  2.446729       3.174540  3.735378       3.111597  1.923527  0.7520651 2.229004  0.7895949 0.000000       0.000000  
1 1 1 4  0  46  o 1.460205  0.4550940 0.4398034      1.989746  1.467614       3.091437  -0.2871124     2.599836  1.684200  0.7033269 1.236210  0.5777311 0.000000       0.000000  
1 1 1 4  0  47  o 3.583892  0.4999368 10.77532       2.555392  12.41586       3.661108  9.216809       3.568416  3.828449  0.6292869 3.339336  0.7770103 0.000000       0.000000  
1 1 1 4  0  48  o 1.602084  0.4808688 0.9471617      2.097838  2.972416       3.235353  -0.5220333     2.755634  1.995887  0.7680340 1.208282  0.5788465 0.000000       0.000000  
1 1 1 4  0  49  o 2.206964  0.8093522 3.879835       3.382785  3.879835       3.382785  0.000000       0.000000  2.206964  0.8093522 2.206964  0.8093522 0.000000       0.000000  
1 1 1 4  0  50  o 1.963037  0.7713701 2.765899       3.364494  2.765899       3.364494  0.000000       0.000000  1.963037  0.7713701 1.963037  0.7713701 0.000000       0.000000  
1 1 1 4  0  51  o 1.839108  0.7528453 2.170587       3.422023  2.170587       3.422023  0.000000       0.000000  1.839108  0.7528453 1.839108  0.7528453 0.000000       0.000000  
1 1 1 4  0  52  o 7.381943  0.2583702 56.71549       3.784004  61.51472       5.391265  52.05567       5.312386  7.702487  0.3516380 7.061398  0.3786441 0.000000       0.000000  
1 1 1 4  0  53  o 1.848624  0.5086482 2.516486       1.944525  2.398582       2.359550  2.766061       3.432935  1.778252  0.6670309 1.918997  0.7680897 0.000000       0.000000  
1 1 1 4  0  54  o 1.735962  0.4974156 2.265923       2.070562  2.778591       2.572848  1.323546       3.488257  1.867945  0.6981040 1.603980  0.7087594 0.000000       0.000000  
1 1 1 4  0  55  o 2.635190  0.5752698 6.173669       2.272408  6.484507       2.855664  5.637018       3.752206  2.762074  0.7494228 2.508307  0.8729872 0.000000       0.000000  
1 1 1 4  0  56  o 3.412726  0.3301478 20.51286       2.493271  21.09843       3.049104  19.33123       4.331333  4.455205  0.3470388 2.370248  0.5617421 0.000000       0.000000  
1 1 1 4  0  57  o 6.026625  0.2687230 39.46709       3.008321  40.85091       3.723346  36.86522       5.105470  6.257583  0.2990637 5.795666  0.4465525 0.000000       0.000000  
1 1 1 4  0  58  o 1.104637  0.3915927 -1.673468      1.976124  -3.735303      2.635974  0.9722195      2.985955  0.7695929 0.4428496 1.439681  0.6459593 0.000000       0.000000  
1 1 1 4  0  59  o 2.182906  0.5561362 4.311056       2.201995  4.249372       2.871853  4.399056       3.430192  2.185870  0.7629421 2.179941  0.8093635 0.000000       0.000000  
1 1 1 4  0  60  o 1.682974  0.4687492 12.59036       2.390349  14.08874       3.101435  10.39802       3.751512  0.000000  0.4657890 3.365949  0.8135993 0.000000       0.000000  
1 1 1 4  0  61  o 1.755384  0.4967824 2.805960       2.069833  3.515832       2.634949  1.662098       3.344790  1.967683  0.7168568 1.543085  0.6879587 0.000000       0.000000  
1 1 1 4  0  62  o 1.920933  0.5313839 3.746887       2.231424  3.742452       2.932190  3.752989       3.439621  1.943930  0.7379633 1.897936  0.7647781 0.000000       0.000000  
1 1 1 4  0  63  o 1.316178  0.4388396 0.8166596      2.106811  0.5568119      2.678902  1.237927       3.410959  1.230619  0.5805247 1.401736  0.6582643 0.000000       0.000000  
1 1 1 4  1  -62 o 1.084272  0.3395848 0.8096696E-01  1.647824  2.240223       2.148024  -3.007003      2.568761  1.298452  0.5278750 0.8700921 0.4273398 0.4283604      0.6791696 
1 1 1 4  1  -61 o 4.441855  0.3735301 28.25208       2.411964  31.26590       2.801281  19.61340       4.742655  5.373561  0.2606541 3.510149  0.7001132 1.863412       0.7470602 
1 1 1 4  1  -60 o 1.460522  0.4086479 2.731628       1.722106  2.932646       2.036705  2.227494       3.225403  1.493455  0.5360603 1.427590  0.6169373 0.6586456E-01  0.8172957 
1 1 1 4  1  -59 o 3.815147  0.3175120 17.15445       2.329988  16.68611       2.923323  17.97017       3.858014  3.829305  0.3817041 3.800990  0.5075012 0.2831531E-01  0.6350240 
1 1 1 4  1  -58 o 1.420453  0.4020608 2.040204       1.935064  3.787460       2.463229  -0.7761942     3.127328  1.670092  0.5905755 1.170813  0.5457399 0.4992791      0.8041216 
1 1 1 4  1  -57 o 2.467301  0.4146022 8.453000       2.071986  9.735148       2.631450  6.361177       3.361153  2.874676  0.4576950 2.059927  0.6914444 0.8147492      0.8292045 
1 1 1 4  1  -56 o 6.323993  0.2616996 45.77173       3.016120  48.77611       3.687683  39.70094       5.242015  6.790363  0.2715380 5.857622  0.4474525 0.9327412      0.5233991 
1 1 1 4  1  -55 o 0.9615126 0.3299236 -3.084061      1.909627  -2.574500      2.373575  -4.019156      3.215380  0.9151646 0.4403764 1.007861  0.4913929 -0.9269607E-01 0.6598472 
1 1 1 4  1  -54 o 1.353690  0.4269037 0.4346806      2.395161  -1.024717      3.520095  1.692860       3.268427  1.248884  0.5810820 1.458496  0.6255644 -0.2096117     0.8538074 
1 1 1 4  1  -53 o 1.411306  0.3869349 1.818416       1.647930  0.3755905      2.358980  3.193667       2.303076  1.194589  0.5218014 1.628023  0.5714875 -0.4334342     0.7738699 
1 1 1 4  1  -52 o 8.387982  0.1798212 72.87476       3.014716  71.38031       4.310846  74.30526       4.217589  8.297578  0.2597653 8.478387  0.2487259 -0.1808090     0.3596424 
1 1 1 4  1  -51 o 3.315259  0.2686917 11.71334       1.780017  11.15749       2.459992  12.32421       2.578862  3.232563  0.3805018 3.397956  0.3794726 -0.1653931     0.5373835 
1 1 1 4  1  -50 o 2.060296  0.3636681 4.910999       1.479221  4.912373       1.930256  4.909045       2.302496  2.078093  0.4748160 2.042500  0.5509697 0.3559303E-01  0.7273361 
1 1 1 4  1  -49 o 1.780377  0.3797813 3.638751       1.609501  1.565989       2.339982  5.499907       2.217324  1.388815  0.5557495 2.171939  0.5177623 -0.7831244     0.7595626 
1 1 1 4  1  -48 o 3.307199  0.2690794 11.76033       1.774060  11.11664       2.559027  12.35594       2.461606  3.208890  0.3987402 3.405508  0.3614154 -0.1966183     0.5381587 
1 1 1 4  1  -47 o 1.943147  0.3707645 4.443480       1.581768  2.388261       2.296610  6.298220       2.181723  1.528598  0.5660440 2.357697  0.4790193 -0.8290995     0.7415290 
1 1 1 4  1  -46 o 2.681976  0.2975194 7.652116       1.594448  7.223056       2.217072  8.111753       2.294712  2.602138  0.4260097 2.761813  0.4154358 -0.1596754     0.5950388 
1 1 1 4  1  -45 o 1.117795  0.3273154 -0.5307547E-01 1.217794  -1.068390      1.532506  1.686550       2.005995  0.8439459 0.3894325 1.391645  0.5261975 -0.5476993     0.6546308 
1 1 1 4  1  -44 o 7.508651  0.1594113 57.27036       2.351562  57.42120       3.055884  57.05134       3.682233  7.531471  0.2028743 7.485832  0.2459468 0.4563904E-01  0.3188226 
1 1 1 4  1  -43 o 3.419624  0.2258431 12.04018       1.507215  11.92493       1.928800  12.22092       2.415415  3.410245  0.2827950 3.429002  0.3522038 -0.1875639E-01 0.4516863 
1 1 1 4  1  -42 o 2.599833  0.2609203 7.133984       1.323098  6.906869       2.094012  7.284908       1.707020  2.550523  0.4105064 2.649144  0.3221834 -0.9862065E-01 0.5218406 
1 1 1 4  1  -41 o 1.386949  0.3456084 1.938249       1.208384  1.390789       1.842963  2.351093       1.600416  1.297680  0.5009534 1.476217  0.4762629 -0.1785368     0.6912168 
1 1 1 4  1  -40 o 10.11473  0.1547900 104.0257       3.070565  103.1063       4.827486  104.6503       3.979269  10.06178  0.2398922 10.16769  0.1956822 -0.1059055     0.3095800 
1 1 1 4  1  -39 o 2.562884  0.2326650 6.849807       1.168544  5.403564       1.673235  8.226748       1.632653  2.286677  0.3658661 2.839092  0.2875309 -0.5524154     0.4653300 
1 1 1 4  1  -38 o 2.106058  0.2700838 4.629002       1.111973  4.233815       1.561200  5.035911       1.584187  1.993991  0.4052902 2.218124  0.3571006 -0.2241323     0.5401676 
1 1 1 4  1  -37 o 1.629346  0.3137904 2.824530       1.053924  2.511302       1.488274  3.139617       1.492682  1.544568  0.4525994 1.714124  0.4347545 -0.1695564     0.6275808 
1 1 1 4  1  -36 o 4.393723  0.1837992 19.77929       1.560030  18.34516       2.507529  20.68491       1.992612  4.255679  0.2946098 4.531768  0.2198493 -0.2760897     0.3675985 
1 1 1 4  1  -35 o 2.947272  0.1980849 8.956264       1.143546  7.133786       1.655915  10.61781       1.581113  2.650946  0.3123253 3.243597  0.2437282 -0.5926509     0.3961698 
1 1 1 4  1  -34 o 1.152977  0.3044502 1.055113       0.9498325 0.7794399      1.366639  1.312702       1.321052  1.096603  0.4291341 1.209351  0.4319765 -0.1127481     0.6089005 
1 1 1 4  1  -33 o 9.750902  0.1351971 95.81963       2.636439  97.25907       3.743927  94.40371       3.713238  9.823794  0.1905540 9.678009  0.1918390 0.1457853      0.2703942 
1 1 1 4  1  -32 o 15.59881  0.1474317 246.3710       4.599266  249.6017       6.510464  243.1525       6.498242  15.70199  0.2073134 15.49563  0.2096798 0.2063551      0.2948635 
1 1 1 4  1  -31 o 3.246052  0.1689194 10.70848       1.095462  11.39240       1.587308  10.08648       1.513744  3.345222  0.2372500 3.146883  0.2405149 0.1983390      0.3378387 
1 1 1 4  1  -30 o 1.011317  0.2911438 0.4470018      0.9211648 0.1790918      1.217011  0.8063810      1.409538  0.9207454 0.3877602 1.101888  0.4343971 -0.1811430     0.5822875 
1 1 1 4  1  -29 o 7.755389  0.1868179 61.97694       2.561119  63.07186       3.006428  59.08015       4.890103  7.910429  0.1900294 7.600350  0.3217025 0.3100786      0.3736357 
1 1 1 4  1  -28 o 1.611140  0.2951917 2.814205       0.9550516 3.089572       1.234410  2.403559       1.507429  1.706487  0.3721642 1.515792  0.4583081 0.1906949      0.5903834 
1 1 1 4  1  -27 o 3.052608  0.2344310 9.431164       1.276573  9.484066       2.437085  9.411160       1.498616  3.049030  0.3996492 3.056185  0.2451776 -0.7154942E-02 0.4688619 
1 1 1 4  1  -26 o 1.017843  0.2732506 0.5663502      0.8447115 -0.6031542     1.316440  1.384893       1.101339  0.8398043 0.3769916 1.195881  0.3956525 -0.3560766     0.5465013 
1 1 1 4  1  -25 o 2.600501  0.2146033 6.975330       1.034238  6.361123       1.804296  7.275895       1.262174  2.509420  0.3595046 2.691581  0.2344671 -0.1821611     0.4292066 
1 1 1 4  1  -24 o 13.45804  0.1721702 181.8133       4.632199  181.6844       6.457026  181.9500       6.649033  13.45387  0.2399691 13.46222  0.2469516 -0.8350372E-02 0.3443403 
1 1 1 4  1  -23 o 6.691853  0.1514527 44.79161       1.969535  44.45783       2.500634  45.33697       3.196422  6.661087  0.1877047 6.722618  0.2377364 -0.6153107E-01 0.3029053 
1 1 1 4  1  -22 o 1.602360  0.2719562 2.594923       1.020334  4.655021       1.410419  0.3330269      1.477885  2.151688  0.3277471 1.053031  0.4340766 1.098657       0.5439124 
1 1 1 4  1  -21 o 9.262656  0.1481204 86.15697       2.691160  85.02105       4.227581  86.93087       3.489496  9.209306  0.2295277 9.316007  0.1872850 -0.1067009     0.2962408 
1 1 1 4  1  -20 o 9.727900  0.1478594 94.79544       2.819938  94.90585       4.453135  94.72153       3.643569  9.730787  0.2288168 9.725011  0.1873298 0.5776405E-02  0.2957188 
1 1 1 4  1  -19 o 10.55417  0.1618827 111.6352       3.416902  111.6253       4.856616  111.6449       4.808204  10.55359  0.2300930 10.55475  0.2277744 -0.1156807E-02 0.3237653 
1 1 1 4  1  -18 o 1.823538  0.2389568 3.463467       0.8404567 2.563943       1.194174  4.346348       1.183075  1.565688  0.3842265 2.081388  0.2842032 -0.5157008     0.4779136 
1 1 1 4  1  -17 o 4.508305  0.1944599 20.14779       1.732715  18.94201       2.256171  21.88157       2.705411  4.346508  0.2595384 4.670102  0.2896522 -0.3235936     0.3889198 
1 1 1 4  1  -16 o 4.889512  0.1672689 24.06756       1.627186  22.60109       2.379787  25.35512       2.229897  4.748361  0.2505903 5.030663  0.2216305 -0.2823014     0.3345379 
1 1 1 4  1  -15 o 20.65802  0.2036048 427.9818       8.408097  431.3140       12.10008  424.8704       11.69210  20.73490  0.2917807 20.58115  0.2840488 0.1537457      0.4072096 
1 1 1 4  1  -14 o 3.023004  0.1501599 9.199047       0.9030682 8.258199       1.292886  10.09539       1.261939  2.871008  0.2251624 3.174999  0.1987306 -0.3039906     0.3003198 
1 1 1 4  1  -13 o 15.98419  0.1513027 255.9807       4.834905  247.1762       6.830349  264.8225       6.844851  15.70822  0.2174132 16.26016  0.2104793 -0.5519381     0.3026054 
1 1 1 4  1  -12 o 18.51898  0.1762759 343.0921       6.419349  347.1876       10.06811  340.2867       8.332767  18.60822  0.2705286 18.42974  0.2260685 0.1784782      0.3525517 
1 1 1 4  1  -11 o 12.70664  0.2141882 165.6548       4.553228  155.2990       9.412767  168.8182       5.202394  12.42971  0.3786400 12.98358  0.2003451 -0.5538759     0.4283765 
1 1 1 4  1  -10 o 1.700866  0.2789545 2.655245       0.7733920 3.675517       1.786179  2.419832       0.8579895 1.873727  0.4757672 1.528005  0.2913897 0.3457218      0.5579090 
1 1 1 4  1  -9  o 8.390178  0.2070932 69.53938       3.167051  73.21489       5.909685  68.05846       3.751204  8.538251  0.3460712 8.242105  0.2275635 0.2961464      0.4141864 
1 1 1 4  1  -8  o 7.907636  0.1942968 60.89236       2.592192  66.09003       5.492273  59.40272       2.940279  8.112972  0.3384871 7.702300  0.1908702 0.4106727      0.3885936 
1 1 1 4  1  -7  o 12.56319  0.2441372 158.3670       6.059538  159.3923       9.338969  157.6214       7.963426  12.59420  0.3707646 12.53218  0.3177192 0.6202984E-01  0.4882744 
1 1 1 4  1  -6  o 1.058903  0.3508704 1.067644       0.8660153 0.000000       0.000000  1.067644       0.8660153 ?         ?         1.058903  0.3508704 ?              ?         
1 1 1 4  1  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  1  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  1  1   o 5.804348  0.3443201 33.83242       3.997108  0.000000       0.000000  33.83242       3.997108  ?         ?         5.804348  0.3443201 ?              ?         
1 1 1 4  1  2   o 2.035665  0.4343171 4.329329       1.714350  0.000000       0.000000  4.329329       1.714350  ?         ?         2.035665  0.4343171 ?              ?         
1 1 1 4  1  3   o 10.56757  0.3483346 112.1556       7.362098  0.000000       0.000000  112.1556       7.362098  ?         ?         10.56757  0.3483346 ?              ?         
1 1 1 4  1  4   o 13.46493  0.3628496 182.1540       9.771490  0.000000       0.000000  182.1540       9.771490  ?         ?         13.46493  0.3628496 ?              ?         
1 1 1 4  1  5   o 32.47337  0.3852186 1065.706       25.01511  1063.067       35.65432  1068.265       35.10549  32.43070  0.5497000 32.51605  0.5398179 -0.8534622E-01 0.7704372 
1 1 1 4  1  6   o 3.121823  0.2336800 9.305927       1.370228  11.17091       2.483519  8.489778       1.642912  3.334056  0.3724471 2.909590  0.2823271 0.4244657      0.4673601 
1 1 1 4  1  7   o 4.333350  0.2253412 19.21843       1.803412  17.85521       3.184618  19.86197       2.188057  4.214819  0.3777882 4.451880  0.2457452 -0.2370615     0.4506824 
1 1 1 4  1  8   o 3.889851  0.2206299 15.03574       1.621039  15.63137       2.823434  14.74285       1.979874  3.944628  0.3578835 3.835075  0.2581271 0.1095531      0.4412598 
1 1 1 4  1  9   o 20.43561  0.2069938 418.9090       8.459777  422.9081       11.96111  414.9061       11.96675  20.53352  0.2912583 20.33770  0.2942011 0.1958160      0.4139876 
1 1 1 4  1  10  o 2.432244  0.2110770 5.941470       1.025595  6.193310       1.439334  5.681726       1.461745  2.484887  0.2896176 2.379600  0.3071410 0.1052871      0.4221539 
1 1 1 4  1  11  o 14.69139  0.1810594 216.3547       5.319802  218.6829       7.524174  214.0275       7.522500  14.77061  0.2547009 14.61217  0.2574052 0.1584330      0.3621188 
1 1 1 4  1  12  o 16.06779  0.2247599 259.7814       6.846367  261.2115       8.445211  257.0396       11.69342  16.14196  0.2615919 15.99363  0.3655649 0.1483326      0.4495197 
1 1 1 4  1  13  o 2.746394  0.3102055 7.659644       1.629391  10.05398       2.422261  5.680847       2.202061  3.162300  0.3829903 2.330488  0.4880862 0.8318119      0.6204109 
1 1 1 4  1  14  o 3.145643  0.2681519 9.940939       1.684303  10.06640       2.459331  9.830112       2.311468  3.163902  0.3886548 3.127385  0.3695528 0.3651714E-01  0.5363038 
1 1 1 4  1  15  o 21.34103  0.4093288 458.3125       17.47100  0.000000       0.000000  458.3125       17.47100  ?         ?         21.34103  0.4093288 ?              ?         
1 1 1 4  1  16  o 10.14505  0.2337181 103.4063       4.739299  101.3295       6.776905  105.3942       6.630262  10.04442  0.3373468 10.24568  0.3235640 -0.2012577     0.4674361 
1 1 1 4  1  17  o 6.044314  0.1475733 36.69431       1.739112  36.14991       2.778837  37.04484       2.229774  6.006185  0.2313313 6.082444  0.1832959 -0.7625961E-01 0.2951467 
1 1 1 4  1  18  o 1.178715  0.2553929 0.8581325      0.7129667 2.661535       1.251393  -0.8597973E-02 0.8675398 1.595114  0.3944644 0.7623146 0.3244995 0.8327999      0.5107858 
1 1 1 4  1  19  o 4.411407  0.1575474 19.50882       1.340717  19.47115       2.208575  19.53081       1.687151  4.406821  0.2505860 4.415994  0.1910274 -0.9172916E-02 0.3150949 
1 1 1 4  1  20  o 3.122628  0.1761685 9.082952       1.060064  12.88995       1.809721  7.094410       1.307939  3.585249  0.2523843 2.660007  0.2458526 0.9252422      0.3523370 
1 1 1 4  1  21  o 10.27481  0.1321217 105.7485       2.714888  106.1455       3.822818  105.3446       3.856263  10.29437  0.1856752 10.25525  0.1880142 0.3912163E-01  0.2642435 
1 1 1 4  1  22  o 1.383653  0.3455742 1.727098       0.9901998 1.886015       1.073148  0.8166928      2.568578  1.350527  0.3808441 1.416778  0.5767528 -0.6625104E-01 0.6911483 
1 1 1 4  1  23  o 8.378676  0.1998178 70.74136       3.129864  69.87974       5.492817  71.15562       3.808656  8.334048  0.3295407 8.423305  0.2260785 -0.8925629E-01 0.3996356 
1 1 1 4  1  24  o 7.272572  0.1865295 53.19172       2.618501  52.89030       4.302103  53.36909       3.300212  7.251856  0.2966208 7.293287  0.2262500 -0.4143095E-01 0.3730589 
1 1 1 4  1  25  o 7.931991  0.1479285 62.91658       2.285940  64.08248       3.690550  62.19083       2.911755  7.988429  0.2309935 7.875552  0.1848604 0.1128764      0.2958570 
1 1 1 4  1  26  o 1.476014  0.2614786 2.544227       0.8874824 0.1439768      1.573093  3.664855       1.074873  1.045050  0.4405204 1.906978  0.2818262 -0.8619274     0.5229572 
1 1 1 4  1  27  o 4.244935  0.1677828 17.92895       1.373333  18.96155       2.294737  17.35272       1.714213  4.335358  0.2646537 4.154511  0.2063074 0.1808467      0.3355656 
1 1 1 4  1  28  o 4.513005  0.1419384 20.49792       1.280952  20.06879       1.794948  20.94329       1.828599  4.464843  0.2010091 4.561167  0.2004530 -0.9632444E-01 0.2838768 
1 1 1 4  1  29  o 2.650202  0.1845242 7.149137       0.9751213 6.717727       1.403803  7.551385       1.355524  2.570870  0.2730209 2.729534  0.2483068 -0.1586640     0.3690484 
1 1 1 4  1  30  o 1.368216  0.2835295 1.973813       0.8230247 2.271441       1.241273  1.740311       1.099453  1.451353  0.4097022 1.285079  0.3920459 0.1662744      0.5670589 
1 1 1 4  1  31  o 4.865700  0.1421942 24.00749       1.382011  25.21157       1.945918  22.78203       1.963114  4.990807  0.1949502 4.740593  0.2070536 0.2502136      0.2843884 
1 1 1 4  1  32  o 4.673616  0.1682875 22.18717       1.526881  22.15094       1.939445  22.24624       2.476297  4.677642  0.2073101 4.669591  0.2651514 0.8050442E-02  0.3365750 
1 1 1 4  1  33  o 8.545725  0.1545226 74.85330       2.551213  78.34840       3.260110  69.33132       4.097790  8.819189  0.1848305 8.272261  0.2476826 0.5469284      0.3090453 
1 1 1 4  1  34  o 1.898563  0.3098021 3.974201       1.149158  4.506437       1.439266  3.038215       1.908637  2.101603  0.3424210 1.695523  0.5163886 0.4060799      0.6196042 
1 1 1 4  1  35  o 4.995809  0.1466527 25.11327       1.464379  26.38667       2.093404  23.89309       2.049194  5.120237  0.2044245 4.871381  0.2103299 0.2488561      0.2933054 
1 1 1 4  1  36  o 11.31602  0.1356083 128.7962       3.068027  132.0385       4.324829  125.5115       4.352999  11.46043  0.1886853 11.17163  0.1948239 0.2888002      0.2712167 
1 1 1 4  1  37  o 10.89998  0.1365780 119.5118       2.977224  120.3105       4.197392  118.7030       4.223592  10.93705  0.1918886 10.86291  0.1944042 0.7413769E-01  0.2731561 
1 1 1 4  1  38  o 1.653340  0.3003317 2.941031       1.008894  3.485123       1.409225  2.368938       1.445031  1.806711  0.4005113 1.499970  0.4476462 0.3067414      0.6006633 
1 1 1 4  1  39  o 2.780230  0.2512640 8.020555       1.343535  7.789363       2.206865  8.156704       1.693549  2.735966  0.4033065 2.824493  0.2997970 -0.8852768E-01 0.5025280 
1 1 1 4  1  40  o 4.787698  0.2450546 24.91434       1.932567  21.73121       3.967300  25.90465       2.212864  4.524417  0.4384322 5.050978  0.2190530 -0.5265613     0.4901092 
1 1 1 4  1  41  o 8.392696  0.2410513 73.55441       4.042204  70.06956       5.722732  77.02422       5.710369  8.185138  0.3495807 8.600256  0.3319883 -0.4151182     0.4821026 
1 1 1 4  1  42  o 1.667040  0.4418561 2.696091       1.981204  2.166843       2.631152  3.389063       3.010748  1.550858  0.5986004 1.783223  0.6500959 -0.2323648     0.8837121 
1 1 1 4  1  43  o 1.732692  0.4195049 3.182876       1.673259  3.215754       2.011453  3.109005       3.015007  1.708834  0.5318066 1.756550  0.6489369 -0.4771602E-01 0.8390098 
1 1 1 4  1  44  o 2.909085  0.2472187 8.478923       1.412681  10.48192       2.272186  7.216813       1.803652  3.177411  0.3575531 2.640759  0.3415027 0.5366528      0.4944373 
1 1 1 4  1  45  o 5.702755  0.1542255 33.00822       1.758786  33.54804       2.483667  32.46522       2.490948  5.750348  0.2159580 5.655162  0.2202367 0.9518623E-01  0.3084510 
1 1 1 4  1  46  o 2.694628  0.2361924 7.592364       1.266532  6.963758       1.825917  8.175270       1.758289  2.580160  0.3538380 2.809097  0.3129635 -0.2289367     0.4723848 
1 1 1 4  1  47  o 3.272205  0.2151655 11.09148       1.386809  13.89459       2.043730  8.699274       1.888000  3.663861  0.2789039 2.880550  0.3277153 0.7833116      0.4303309 
1 1 1 4  1  48  o 7.756789  0.1616550 62.08563       2.444856  60.10022       3.880224  63.39279       3.148440  7.629921  0.2542768 7.883657  0.1996814 -0.2537360     0.3233100 
1 1 1 4  1  49  o 1.443510  0.3545186 1.878370       1.276714  3.561077       2.075532  0.8541064      1.619314  1.748154  0.5395824 1.138865  0.4599832 0.6092889      0.7090372 
1 1 1 4  1  50  o 0.9992762 0.3334500 -2.070197      1.635145  -1.289003      2.756837  -2.494169      2.030955  1.141138  0.5250276 0.8574142 0.4112198 0.2837240      0.6669001 
1 1 1 4  1  51  o 3.234422  0.3416518 12.03940       1.834521  10.90039       3.545686  12.45577       2.143767  3.016587  0.6086881 3.452257  0.3104878 -0.4356699     0.6833037 
1 1 1 4  1  52  o 2.265867  0.3524986 6.487095       1.574708  3.849072       2.567390  8.078013       1.993777  1.786426  0.6042860 2.745308  0.3631245 -0.9588820     0.7049971 
1 1 1 4  1  53  o 1.078843  0.3248994 0.2833718      1.224044  1.189593       1.925227  -0.3315027     1.585835  1.231595  0.5001092 0.9260913 0.4148846 0.3055035      0.6497988 
1 1 1 4  1  54  o 1.059876  0.3174806 0.5165401      1.145146  0.6749285      1.805361  0.4099143      1.481268  1.117329  0.4715053 1.002424  0.4252744 0.1149045      0.6349611 
1 1 1 4  1  55  o 3.065890  0.2225549 9.897190       1.350316  11.58278       2.102513  8.713832       1.761654  3.279765  0.3205281 2.852016  0.3088437 0.4277487      0.4451098 
1 1 1 4  1  56  o 8.351664  0.1392168 71.65289       2.290609  73.14567       3.573496  70.61177       2.984346  8.404832  0.2125858 8.298496  0.1798125 0.1063356      0.2784336 
1 1 1 4  1  57  o 6.939383  0.1530994 50.07450       2.122285  50.05518       3.075730  50.09205       2.932145  6.931451  0.2218677 6.947315  0.2110272 -0.1586390E-01 0.3061989 
1 1 1 4  1  58  o 2.218616  0.3559622 6.480755       1.587017  7.830699       2.072576  4.567366       2.467484  2.618175  0.3958056 1.819058  0.5917552 0.7991170      0.7119244 
1 1 1 4  1  59  f 2.118319  0.3235033 5.812644       1.389731  3.268139       2.069726  7.901707       1.875370  1.577814  0.5424407 2.658823  0.3526692 -1.081009      0.6470065 
1 1 1 4  1  60  o 2.242153  0.3164808 6.283184       1.335621  5.498182       2.182162  6.753425       1.688930  2.030635  0.5312170 2.453671  0.3441639 -0.4230368     0.6329615 
1 1 1 4  1  61  o 3.818847  0.2233476 16.36335       1.704833  16.74849       2.394271  15.96726       2.428081  3.873242  0.3090784 3.764452  0.3225013 0.1087899      0.4466951 
1 1 1 4  1  62  o 1.513874  0.3661124 3.307081       1.311489  3.381912       2.191761  3.265344       1.636868  1.492360  0.5529031 1.535389  0.4800533 -0.4302895E-01 0.7322248 
1 1 1 4  2  -62 o 1.048747  0.3255687 -0.6251055E-01 1.471991  2.255081       2.044124  -2.558754      2.121447  1.293621  0.5188016 0.8038725 0.3934778 0.4897484      0.6511374 
1 1 1 4  2  -61 o 3.013931  0.2680412 10.78559       1.612298  9.924887       2.214373  11.75671       2.352122  2.879373  0.3845235 3.148490  0.3735318 -0.2691169     0.5360824 
1 1 1 4  2  -60 o 1.283784  0.3660123 1.842420       1.464291  2.347903       2.030637  1.294846       2.113488  1.365191  0.5261697 1.202377  0.5089257 0.1628135      0.7320246 
1 1 1 4  2  -59 o 2.859473  0.2699544 9.354817       1.517043  7.451406       2.108817  11.39637       2.184003  2.521507  0.4181660 3.197438  0.3415239 -0.6759310     0.5399087 
1 1 1 4  2  -58 o 1.255813  0.3137366 0.3937339      1.362921  -3.439691      1.950740  4.049484       1.904997  0.7406117 0.3654173 1.771015  0.5100909 -1.030403      0.6274731 
1 1 1 4  2  -57 o 1.299838  0.3749237 1.623662       1.530282  1.407184       2.049652  1.896313       2.300254  1.248558  0.5125248 1.351117  0.5473476 -0.1025598     0.7498474 
1 1 1 4  2  -56 o 1.393118  0.3670686 2.182921       1.418205  2.968673       1.927170  1.254743       2.094560  1.545041  0.5235437 1.241194  0.5146452 0.3038477      0.7341373 
1 1 1 4  2  -55 o 1.012672  0.3213856 -0.2640759     1.363207  0.2497383      1.800223  -0.9547526     2.087183  1.048906  0.4570625 0.9764385 0.4519387 0.7246745E-01  0.6427711 
1 1 1 4  2  -54 o 1.487252  0.3238056 2.528920       1.238138  0.4027785      1.862492  4.212560       1.657383  1.087496  0.4693885 1.887008  0.4461778 -0.7995123     0.6476112 
1 1 1 4  2  -53 o 2.374290  0.2992259 6.428898       1.377545  7.609178       1.980819  5.323407       1.917034  2.628929  0.3767348 2.119650  0.4649898 0.5092793      0.5984519 
1 1 1 4  2  -52 o 3.892501  0.2315522 16.02225       1.788330  19.06216       2.650999  13.48365       2.422572  4.239231  0.3126745 3.545771  0.3416143 0.6934602      0.4631043 
1 1 1 4  2  -51 o 3.062394  0.2925879 10.21303       1.781193  11.49638       2.533513  8.958699       2.504710  3.268052  0.3876182 2.856736  0.4383867 0.4113164      0.5851759 
1 1 1 4  2  -50 o 1.236210  0.3839126 0.2088518      1.736106  -1.370362      3.345964  0.7906403      2.030876  1.253426  0.5773278 1.218995  0.5062094 0.3443074E-01  0.7678251 
1 1 1 4  2  -49 f 5.207439  0.2094871 28.13355       2.178004  30.53452       3.159496  25.95944       3.006521  5.421922  0.2913631 4.992957  0.3010762 0.4289651      0.4189741 
1 1 1 4  2  -48 o 3.598502  0.3589085 15.47568       2.244553  17.07254       2.755612  12.32742       3.869194  4.016500  0.3430364 3.180504  0.6305453 0.8359962      0.7178171 
1 1 1 4  2  -47 o 1.764318  0.4347165 3.052250       1.803249  1.904420       2.169559  5.616982       3.243051  1.419061  0.5446565 2.109575  0.6776894 -0.6905135     0.8694329 
1 1 1 4  2  -46 o 1.694315  0.3688572 3.228574       1.452585  1.826595       2.107922  4.496367       2.004508  1.409977  0.5378873 1.978654  0.5048761 -0.5686775     0.7377145 
1 1 1 4  2  -45 o 6.152107  0.1906529 38.79921       2.345176  38.78505       3.355763  38.81273       3.278737  6.149189  0.2728622 6.155026  0.2663463 -0.5836964E-02 0.3813058 
1 1 1 4  2  -44 o 6.320995  0.1693097 40.53555       2.081712  40.14453       2.647400  41.16895       3.369473  6.293599  0.2103248 6.348392  0.2653800 -0.5479288E-01 0.3386194 
1 1 1 4  2  -43 o 1.660859  0.3465735 3.069732       1.261601  3.737724       1.666203  2.172209       1.931367  1.842248  0.4549252 1.479470  0.5229683 0.3627783      0.6931470 
1 1 1 4  2  -42 o 2.872684  0.2553397 8.828124       1.412397  9.692412       1.831750  7.560787       2.218110  3.069238  0.2984046 2.676129  0.4144251 0.3931093      0.5106794 
1 1 1 4  2  -41 o 4.217990  0.1974817 18.65337       1.621068  16.52982       2.512110  20.16862       2.122016  3.992275  0.3146214 4.443705  0.2387666 -0.4514301     0.3949634 
1 1 1 4  2  -40 o 9.453260  0.1574976 91.95219       2.906432  86.23108       4.557040  95.87517       3.773554  9.182282  0.2481431 9.724239  0.1940282 -0.5419569     0.3149951 
1 1 1 4  2  -39 o 2.364435  0.2961533 6.403300       1.292837  4.242444       1.998901  7.957274       1.695120  1.947665  0.5078949 2.781205  0.3047456 -0.8335402     0.5923066 
1 1 1 4  2  -38 o 0.9625977 0.2981119 -0.2073431     1.075540  -0.5096786     1.739118  -0.2009207E-01 1.368664  0.9859337 0.4385857 0.9392617 0.4038880 0.4667193E-01  0.5962239 
1 1 1 4  2  -37 o 1.403078  0.3186682 1.949366       1.036482  2.617194       1.494962  1.331207       1.438294  1.569872  0.4517892 1.236284  0.4495378 0.3335880      0.6373364 
1 1 1 4  2  -36 o 5.753930  0.1464934 33.31658       1.684355  31.43514       2.357862  35.27721       2.406973  5.587392  0.2109984 5.920467  0.2032756 -0.3330746     0.2929869 
1 1 1 4  2  -35 o 1.952391  0.3234060 4.216824       1.232116  3.306072       1.962482  4.809402       1.582993  1.765671  0.5203944 2.139111  0.3841295 -0.3734400     0.6468120 
1 1 1 4  2  -34 o 2.071840  0.2649735 4.488596       1.064402  5.326467       1.511948  3.665318       1.498723  2.288619  0.3303189 1.855060  0.4144070 0.4335593      0.5299469 
1 1 1 4  2  -33 o 8.861135  0.1367993 79.04322       2.423765  81.01782       3.424965  77.06224       3.430485  8.972781  0.1908530 8.749490  0.1960391 0.2232914      0.2735986 
1 1 1 4  2  -32 o 8.135593  0.1377724 66.72548       2.241362  67.14101       3.147725  66.29810       3.192274  8.161953  0.1928291 8.109233  0.1968296 0.5272007E-01  0.2755449 
1 1 1 4  2  -31 o 3.910822  0.1908690 15.60373       1.454181  15.58272       1.858138  15.63693       2.335946  3.916423  0.2372238 3.905222  0.2990797 0.1120114E-01  0.3817379 
1 1 1 4  2  -30 o 1.453792  0.3298730 2.098371       1.055281  1.665230       1.312215  2.891340       1.775491  1.282086  0.4320234 1.625497  0.4986186 -0.3434116     0.6597460 
1 1 1 4  2  -29 o 8.522619  0.1511144 73.28711       2.529046  71.89387       3.265962  75.37386       3.996979  8.432120  0.1936619 8.613119  0.2320285 -0.1809988     0.3022287 
1 1 1 4  2  -28 o 4.219147  0.1552271 18.00300       1.308761  18.97208       1.861920  17.05659       1.840010  4.332366  0.2148849 4.105928  0.2240675 0.2264380      0.3104542 
1 1 1 4  2  -27 o 5.548099  0.1452056 31.01634       1.611065  31.21718       2.266835  30.81135       2.290123  5.566599  0.2036104 5.529598  0.2070786 0.3700161E-01  0.2904113 
1 1 1 4  2  -26 o 1.551604  0.2543591 2.249601       0.8957370 4.561946       1.358114  0.4693026      1.191670  2.121001  0.3201587 0.9822071 0.3953387 1.138794       0.5087183 
1 1 1 4  2  -25 o 3.800439  0.2116426 13.82984       1.435975  16.25662       2.839062  12.99559       1.664598  4.005927  0.3543577 3.594952  0.2315188 0.4109745      0.4232852 
1 1 1 4  2  -24 o 4.364649  0.1851604 19.09148       1.606150  18.56934       2.141513  19.76284       2.428300  4.297884  0.2491358 4.431414  0.2739871 -0.1335301     0.3703209 
1 1 1 4  2  -23 o 7.229591  0.2294429 52.57037       3.310645  47.99197       4.591315  57.52906       4.778194  6.900861  0.3326625 7.558322  0.3160883 -0.6574616     0.4588857 
1 1 1 4  2  -22 o 1.823148  0.4111226 3.307249       1.642935  3.318400       2.041156  3.286734       2.768655  1.793128  0.5313224 1.853168  0.6275218 -0.6004047E-01 0.8222451 
1 1 1 4  2  -21 o 8.051740  0.2078942 63.62043       3.092090  61.32431       3.687876  69.05518       5.673741  7.819398  0.2358158 8.284081  0.3424484 -0.4646831     0.4157884 
1 1 1 4  2  -20 o 12.49443  0.2052727 157.7077       4.876420  153.6558       8.244552  159.8878       6.047707  12.36200  0.3334635 12.62686  0.2394779 -0.2648592     0.4105454 
1 1 1 4  2  -19 o 4.191292  0.1473107 17.61123       1.230840  15.80643       1.722640  19.49363       1.759279  3.971447  0.2168781 4.411137  0.1994134 -0.4396896     0.2946215 
1 1 1 4  2  -18 o 1.969897  0.2490081 4.276141       0.8786246 4.854662       1.084231  3.169514       1.499556  2.200438  0.2463670 1.739356  0.4328088 0.4610821      0.4980162 
1 1 1 4  2  -17 o 6.354496  0.1496405 40.73225       1.865015  38.96973       2.905398  41.96748       2.432279  6.235522  0.2329715 6.473470  0.1878652 -0.2379475     0.2992809 
1 1 1 4  2  -16 o 12.29362  0.2160217 151.4643       4.924062  152.3445       8.815985  151.0653       5.936331  12.31089  0.3580564 12.27635  0.2417792 0.3454304E-01  0.4320435 
1 1 1 4  2  -15 o 2.304549  0.2896099 5.304492       1.248163  4.991865       1.538456  5.906572       2.135004  2.229035  0.3450947 2.380064  0.4651938 -0.1510289     0.5792199 
1 1 1 4  2  -14 o 1.089059  0.2690211 1.024561       0.7537014 0.3668836      1.163404  1.500221       0.9894013 0.9581321 0.3888709 1.219986  0.3718451 -0.2618536     0.5380421 
1 1 1 4  2  -13 o 6.325670  0.1601681 40.10764       2.025520  39.28923       2.885601  40.90254       2.843889  6.261821  0.2304123 6.389520  0.2225433 -0.1276994     0.3203363 
1 1 1 4  2  -12 o 7.662901  0.1609438 58.82918       2.466095  59.06049       3.526280  58.60775       3.450136  7.677510  0.2296500 7.648293  0.2255494 0.2921677E-01  0.3218876 
1 1 1 4  2  -11 o 6.709824  0.1894919 45.68713       2.458938  47.43599       3.137384  42.90208       3.959190  6.880763  0.2279823 6.538885  0.3027420 0.3418775      0.3789837 
1 1 1 4  2  -10 o 1.068020  0.2945169 0.7550349      0.7654564 0.4060898      1.777588  0.8344691      0.8481177 1.156560  0.4763246 0.9794811 0.3465193 0.1770785      0.5890338 
1 1 1 4  2  -9  o 15.14404  0.2213010 229.1590       5.672220  232.0468       11.76394  228.2843       6.474564  15.19164  0.3871845 15.09643  0.2144402 0.9520531E-01  0.4426019 
1 1 1 4  2  -8  o 27.26949  0.2992586 748.5287       15.17634  748.2485       26.97155  748.6586       18.35829  27.23327  0.4951949 27.30571  0.3361621 -0.7244301E-01 0.5985173 
1 1 1 4  2  -7  o 5.613459  0.2918741 31.60784       3.276847  0.000000       0.000000  31.60784       3.276847  ?         ?         5.613459  0.2918741 ?              ?         
1 1 1 4  2  -6  o 1.480306  0.4053601 2.273694       1.235341  0.000000       0.000000  2.273694       1.235341  ?         ?         1.480306  0.4053601 ?              ?         
1 1 1 4  2  -5  o 14.68463  0.3381866 216.5246       9.932286  0.000000       0.000000  216.5246       9.932286  ?         ?         14.68463  0.3381866 ?              ?         
1 1 1 4  2  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  2  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  2  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  2  -1  o 3.893478  0.3525276 15.22663       2.745118  0.000000       0.000000  15.22663       2.745118  ?         ?         3.893478  0.3525276 ?              ?         
1 1 1 4  2  0   o 7.991500  0.3440270 64.13465       5.498583  0.000000       0.000000  64.13465       5.498583  ?         ?         7.991500  0.3440270 ?              ?         
1 1 1 4  2  1   o 10.90739  0.3525142 119.5004       7.690017  0.000000       0.000000  119.5004       7.690017  ?         ?         10.90739  0.3525142 ?              ?         
1 1 1 4  2  2   o 3.132336  0.3653806 9.858445       2.288989  0.000000       0.000000  9.858445       2.288989  ?         ?         3.132336  0.3653806 ?              ?         
1 1 1 4  2  3   o 17.77864  0.3940352 317.8388       14.01082  0.000000       0.000000  317.8388       14.01082  ?         ?         17.77864  0.3940352 ?              ?         
1 1 1 4  2  4   o 13.81964  0.3610207 191.8756       9.978353  0.000000       0.000000  191.8756       9.978353  ?         ?         13.81964  0.3610207 ?              ?         
1 1 1 4  2  5   f 4.124749  0.2619627 17.45366       2.114856  14.68543       3.163891  19.68952       2.843427  3.820404  0.4140780 4.429094  0.3209942 -0.6086898     0.5239255 
1 1 1 4  2  6   o 2.287617  0.2914536 4.955290       1.183093  6.364093       2.295638  4.445783       1.380553  2.470806  0.4818601 2.104427  0.3280116 0.3663785      0.5829072 
1 1 1 4  2  7   o 14.87595  0.2351541 223.2062       6.509065  219.3474       11.50965  225.0207       7.892387  14.76996  0.3896304 14.98194  0.2633967 -0.2119818     0.4703081 
1 1 1 4  2  8   o 9.667500  0.2560476 94.00650       4.944661  98.62769       6.960004  89.29716       7.026076  9.909003  0.3511960 9.425998  0.3726967 0.4830055      0.5120952 
1 1 1 4  2  9   o 11.15182  0.2439785 124.5163       5.429262  130.4389       8.011983  119.4875       7.382820  11.39535  0.3515462 10.90829  0.3384040 0.4870567      0.4879569 
1 1 1 4  2  10  o 1.524878  0.3004439 2.259263       0.9754965 1.408382       1.283333  3.423703       1.501286  1.241251  0.4271123 1.808506  0.4226598 -0.5672557     0.6008878 
1 1 1 4  2  11  o 13.30386  0.2127050 177.6598       5.406700  177.8378       6.720462  177.3330       9.103187  13.31991  0.2522714 13.28782  0.3425388 0.3208733E-01  0.4254100 
1 1 1 4  2  12  o 15.70637  0.2213822 246.2187       6.647591  242.9750       8.240548  252.2627       11.24859  15.56726  0.2646756 15.84547  0.3549466 -0.2782049     0.4427643 
1 1 1 4  2  13  o 21.99237  0.3009135 487.4613       13.21712  476.2319       19.06811  497.8462       18.33698  21.74372  0.4384739 22.24101  0.4122334 -0.4972916     0.6018270 
1 1 1 4  2  14  o 1.778302  0.3138418 3.574134       1.084227  2.010982       2.102068  4.140733       1.265563  1.525510  0.5449083 2.031094  0.3115472 -0.5055842     0.6276837 
1 1 1 4  2  15  o 9.294084  0.2045950 85.35889       3.588354  90.57553       6.291051  82.84321       4.368722  9.496655  0.3312246 9.091512  0.2402638 0.4051437      0.4091899 
1 1 1 4  2  16  o 10.72269  0.1683315 115.2383       3.609904  115.8593       5.114821  114.6220       5.095583  10.75149  0.2378656 10.69389  0.2382475 0.5760670E-01  0.3366629 
1 1 1 4  2  17  o 3.655404  0.2111232 13.15047       1.346821  13.94869       2.699749  12.88600       1.554005  3.724609  0.3624204 3.586200  0.2166646 0.1384094      0.4222465 
1 1 1 4  2  18  o 1.803667  0.2674052 3.759758       0.9170166 1.987819       1.526927  4.759401       1.146877  1.428997  0.4655360 2.178337  0.2632459 -0.7493401     0.5348104 
1 1 1 4  2  19  o 7.460612  0.1867292 55.12027       2.433823  57.31980       4.848236  54.37923       2.814102  7.553158  0.3209410 7.368066  0.1909661 0.1850920      0.3734584 
1 1 1 4  2  20  o 9.672401  0.1478425 93.92235       2.817274  92.78017       4.364739  94.73802       3.688535  9.620064  0.2268561 9.724738  0.1896470 -0.1046743     0.2956851 
1 1 1 4  2  21  o 5.159668  0.2218705 25.44341       2.029405  24.04002       2.344579  29.63604       4.052465  4.895583  0.2394587 5.423753  0.3735849 -0.5281701     0.4437411 
1 1 1 4  2  22  o 1.454867  0.3347987 2.138626       1.149552  0.7571329      2.065237  2.758792       1.383724  1.287226  0.5196236 1.622508  0.4223175 -0.3352823     0.6695974 
1 1 1 4  2  23  o 4.064235  0.1822236 16.64078       1.473388  17.09325       2.000138  16.10393       2.178660  4.125896  0.2423884 4.002574  0.2721574 0.1233215      0.3644472 
1 1 1 4  2  24  o 7.211376  0.1528973 52.58041       2.146415  50.54358       3.420567  53.90335       2.756710  7.091878  0.2411609 7.330875  0.1880205 -0.2389970     0.3057945 
1 1 1 4  2  25  o 3.553224  0.1826602 12.61524       1.257820  13.10426       2.067624  12.32794       1.584804  3.604624  0.2868015 3.501823  0.2262827 0.1028011      0.3653204 
1 1 1 4  2  26  o 1.859999  0.2897782 3.637213       1.012428  3.758400       1.708759  3.571657       1.256775  1.875423  0.4592364 1.844575  0.3535358 0.3084826E-01  0.5795565 
1 1 1 4  2  27  o 4.029070  0.1768800 16.09442       1.394534  17.93344       2.261941  14.96681       1.771201  4.207646  0.2687893 3.850493  0.2299966 0.3571534      0.3537600 
1 1 1 4  2  28  o 8.679434  0.1336037 75.93811       2.318849  74.49902       3.245821  77.43822       3.313934  8.595527  0.1888087 8.763341  0.1890794 -0.1678143     0.2672073 
1 1 1 4  2  29  o 1.704469  0.2758314 3.149181       0.9215375 3.483449       1.309616  2.821334       1.296977  1.798299  0.3762143 1.610639  0.4034781 0.1876595      0.5516627 
1 1 1 4  2  30  o 1.201911  0.2833717 1.422323       0.7940727 1.753079       1.219943  1.179165       1.045995  1.295930  0.4155761 1.107891  0.3853500 0.1880394      0.5667434 
1 1 1 4  2  31  o 4.998297  0.1449852 25.28772       1.448535  26.30210       2.051049  24.27830       2.046037  5.099449  0.2011050 4.897145  0.2089010 0.2023034      0.2899704 
1 1 1 4  2  32  o 8.009809  0.1529484 65.11761       2.374005  66.15800       3.020097  63.43514       3.840571  8.104077  0.1863319 7.915541  0.2425969 0.1885366      0.3058968 
1 1 1 4  2  33  o 3.971134  0.1830400 15.95678       1.427199  15.97512       1.851398  15.92993       2.240552  3.978312  0.2326864 3.963955  0.2826158 0.1435637E-01  0.3660801 
1 1 1 4  2  34  o 1.102191  0.3026948 0.4050513      0.9979794 -0.4676091     1.284071  1.736296       1.585971  0.8439825 0.3760521 1.360399  0.4744273 -0.5164170     0.6053895 
1 1 1 4  2  35  o 1.965137  0.2867386 3.602007       1.088212  6.114009       1.869949  2.315640       1.338141  2.446171  0.3822196 1.484103  0.4275328 0.9620680      0.5734772 
1 1 1 4  2  36  o 6.182271  0.1627290 38.42130       1.947621  38.98975       3.192262  38.08424       2.458126  6.212365  0.2569281 6.152177  0.1997769 0.6018829E-01  0.3254580 
1 1 1 4  2  37  o 8.434413  0.1720401 71.85583       2.896237  65.81085       4.040789  78.24221       4.153326  8.067166  0.2504466 8.801660  0.2359399 -0.7344933     0.3440801 
1 1 1 4  2  38  o 1.971455  0.3685993 4.290142       1.479198  4.657533       2.078336  3.913000       2.105736  2.056729  0.5081989 1.886181  0.5340372 0.1705477      0.7371986 
1 1 1 4  2  39  o 1.547908  0.3715869 2.409708       1.532126  0.6557030E-01  2.513457  3.795746       1.932714  1.251077  0.5426270 1.844738  0.5078023 -0.5936615     0.7431737 
1 1 1 4  2  40  o 4.760542  0.2833506 24.04580       2.686730  23.48956       3.950480  24.52451       3.664801  4.695646  0.4206536 4.825438  0.3797377 -0.1297917     0.5667011 
1 1 1 4  2  41  o 3.087094  0.4062715 11.10723       2.402055  7.402444       3.405641  14.77473       3.388461  2.473048  0.6713292 3.701141  0.4577590 -1.228093      0.8125430 
1 1 1 4  2  42  o 1.833851  0.3559549 2.527700       1.357726  0.9005962      1.580191  7.116900       2.653815  1.157755  0.4588222 2.509948  0.5443324 -1.352192      0.7119098 
1 1 1 4  2  43  o 1.683212  0.3549584 0.5337008      1.385725  -1.356233      1.565006  7.393934       2.981687  0.8239310 0.3847241 2.542494  0.5966316 -1.718563      0.7099168 
1 1 1 4  2  44  o 3.213455  0.2140540 10.62268       1.366496  12.23726       1.962692  9.103710       1.903693  3.455884  0.2839639 2.971027  0.3203763 0.4848568      0.4281080 
1 1 1 4  2  45  o 4.355913  0.1777364 19.37749       1.538913  22.32306       2.220193  16.65362       2.135008  4.679461  0.2372274 4.032365  0.2647340 0.6470966      0.3554728 
1 1 1 4  2  46  o 2.122241  0.3149568 4.675346       1.322435  2.898151       1.694752  7.442092       2.114576  1.605783  0.4860477 2.638699  0.4006853 -1.032916      0.6299136 
1 1 1 4  2  47  o 1.513941  0.3472787 2.586835       1.304152  3.605133       1.663390  0.9622104      2.101034  1.774579  0.4635826 1.253303  0.5172051 0.5212764      0.6945574 
1 1 1 4  2  48  o 1.513086  0.3761662 2.478970       1.416525  2.153299       1.984082  2.817551       2.023022  1.443574  0.5275166 1.582598  0.5364048 -0.1390244     0.7523323 
1 1 1 4  2  49  f 4.507946  0.2230543 21.32119       2.002397  22.58795       2.768942  19.93247       2.899179  4.659877  0.2971046 4.356016  0.3327788 0.3038616      0.4461086 
1 1 1 4  2  50  o 2.869396  0.3607618 7.918182       1.726672  12.39398       3.788954  6.745051       1.939804  3.225904  0.6096086 2.512887  0.3859711 0.7130170      0.7215236 
1 1 1 4  2  51  f 2.352063  0.3390454 6.408416       1.529877  5.606977       2.415526  6.945237       1.976931  2.164784  0.5552327 2.539341  0.3892606 -0.3745570     0.6780908 
1 1 1 4  2  52  o 1.663643  0.3749037 2.656471       1.472590  5.673816       2.484762  1.022931       1.828257  2.134948  0.5708724 1.192337  0.4861231 0.9426106      0.7498074 
1 1 1 4  2  53  o 2.876003  0.3060388 10.00402       1.568878  7.276178       2.517597  11.73587       2.006005  2.432353  0.5323062 3.319654  0.3021407 -0.8873014     0.6120775 
1 1 1 4  2  54  o 1.282137  0.3530279 1.604553       1.307924  1.890681       1.846527  1.316461       1.852857  1.334666  0.5048019 1.229609  0.4936496 0.1050569      0.7060558 
1 1 1 4  2  55  o 1.842967  0.3611054 4.142045       1.435784  5.851539       2.114956  2.680717       1.955426  2.190952  0.4944017 1.494982  0.5264556 0.6959699      0.7222109 
1 1 1 4  2  56  o 3.474633  0.2257834 13.08517       1.568647  12.70030       2.202933  13.48103       2.234200  3.420517  0.3220176 3.528748  0.3165712 -0.1082313     0.4515668 
1 1 1 4  2  57  o 4.391514  0.2237153 21.08812       1.904172  21.44281       2.433618  20.52814       3.057829  4.486796  0.2711978 4.296233  0.3558733 0.1905632      0.4474305 
1 1 1 4  2  58  o 1.636175  0.3975140 3.611181       1.577234  3.889603       1.994143  3.146004       2.577589  1.722227  0.5284532 1.550123  0.5939752 0.1721048      0.7950279 
1 1 1 4  2  59  o 3.759379  0.2460208 15.92108       1.804515  16.43641       2.345909  15.17430       2.824027  3.883725  0.3020179 3.635032  0.3884459 0.2486925      0.4920417 
1 1 1 4  2  60  o 2.931200  0.2662546 9.943110       1.557362  10.77071       2.229360  9.154306       2.176476  3.063522  0.3638558 2.798878  0.3888124 0.2646441      0.5325092 
1 1 1 4  2  61  o 1.123674  0.3342124 0.5181468      1.439397  2.762354       2.032219  -1.741123      2.039027  1.399917  0.5295534 0.8474304 0.4078786 0.5524865      0.6684248 
1 1 1 4  2  62  o 1.521891  0.3932159 3.585887       1.562941  3.834848       2.193336  3.329057       2.227730  1.571005  0.5570953 1.472777  0.5550853 0.9822857E-01  0.7864317 
1 1 1 4  3  -61 o 4.515620  0.2135433 22.86954       1.922032  20.88553       2.597828  25.26906       2.856939  4.300645  0.3020276 4.730596  0.3019640 -0.4299502     0.4270866 
1 1 1 4  3  -60 o 1.659990  0.3992900 4.139496       1.589894  4.359469       2.202109  3.899981       2.297844  1.712661  0.5591211 1.607319  0.5701874 0.1053420      0.7985800 
1 1 1 4  3  -59 o 3.048098  0.2666216 10.72995       1.616884  11.59001       2.258067  9.824979       2.316284  3.198682  0.3529683 2.897514  0.3997021 0.3011682      0.5332432 
1 1 1 4  3  -58 o 1.752487  0.4130615 4.096489       1.637707  3.565214       2.030034  5.086738       2.771505  1.639752  0.5369053 1.865222  0.6278630 -0.2254699     0.8261230 
1 1 1 4  3  -57 o 2.186450  0.3911750 5.941922       1.703201  4.318294       2.150522  8.674170       2.789719  1.800575  0.5480788 2.572325  0.5582841 -0.7717505     0.7823500 
1 1 1 4  3  -56 o 1.241690  0.3688269 1.082478       1.512649  0.5160237      1.918084  2.014299       2.460094  1.097934  0.4751132 1.385446  0.5642700 -0.2875121     0.7376539 
1 1 1 4  3  -55 o 1.515769  0.3447767 2.191582       1.459479  -0.5514739     2.017670  5.201983       2.113708  0.9968574 0.4550886 2.034681  0.5180523 -1.037823      0.6895533 
1 1 1 4  3  -54 o 1.336571  0.3151289 0.9861470      1.343760  -2.468886      1.923921  4.276987       1.877650  0.8066756 0.3902159 1.866466  0.4949306 -1.059790      0.6302577 
1 1 1 4  3  -53 o 1.873890  0.3622084 4.340842       1.396624  4.235242       1.987512  4.443850       1.962967  1.847866  0.5173066 1.899915  0.5071227 -0.5204928E-01 0.7244167 
1 1 1 4  3  -52 o 2.615504  0.2871137 7.696368       1.462005  6.877138       2.050907  8.542803       2.084681  2.441336  0.4360372 2.789672  0.3736426 -0.3483362     0.5742275 
1 1 1 4  3  -51 o 1.364053  0.4026794 1.386401       1.602046  1.090990       3.492924  1.465100       1.802859  1.458531  0.6360774 1.269576  0.4939721 0.1889557      0.8053589 
1 1 1 4  3  -50 o 1.149807  0.3640448 -0.2720214     1.556720  0.8292489E-01  2.939113  -0.4104232     1.835295  1.299417  0.5744663 1.000197  0.4473286 0.2992196      0.7280896 
1 1 1 4  3  -49 o 2.477574  0.4102468 6.581528       1.764069  8.919053       3.652053  5.870149       2.014695  2.670008  0.6815780 2.285140  0.4567946 0.3848684      0.8204937 
1 1 1 4  3  -48 o 5.794892  0.2473160 36.19241       2.689233  33.06433       4.552003  37.86953       3.333074  5.540138  0.4108204 6.049646  0.2754768 -0.5095081     0.4946320 
1 1 1 4  3  -47 o 1.846330  0.3729443 4.008195       1.436565  4.052028       1.886308  3.947665       2.216660  1.867350  0.4965020 1.825310  0.5566288 0.4203999E-01  0.7458887 
1 1 1 4  3  -46 o 1.674702  0.3636271 2.961963       1.372264  1.756180       1.775187  4.752411       2.163171  1.340632  0.4974140 2.008772  0.5305449 -0.6681402     0.7272542 
1 1 1 4  3  -45 o 1.634493  0.3729854 3.023246       1.382649  3.298135       1.747373  2.562916       2.261213  1.705216  0.4877610 1.563770  0.5644125 0.1414453      0.7459707 
1 1 1 4  3  -44 o 1.877101  0.3313886 4.149218       1.322057  5.341444       1.671646  2.158113       2.160289  2.258631  0.3700573 1.495572  0.5498466 0.7630590      0.6627772 
1 1 1 4  3  -43 o 1.692179  0.3925575 2.714926       1.417799  2.106494       1.669579  4.288299       2.684830  1.434581  0.4872941 1.949778  0.6155891 -0.5151966     0.7851149 
1 1 1 4  3  -42 o 2.184803  0.3707345 4.820345       1.478393  4.039922       1.737704  6.865661       2.813138  1.914485  0.4596417 2.455122  0.5818126 -0.5406370     0.7414691 
1 1 1 4  3  -41 o 2.268854  0.3825284 5.687070       1.649346  5.357409       2.037660  6.313447       2.808763  2.198900  0.4770525 2.338807  0.5981076 -0.1399076     0.7650567 
1 1 1 4  3  -40 o 7.149089  0.2529933 53.53900       3.615860  55.58592       5.144158  51.54002       5.083577  7.288555  0.3528929 7.009623  0.3626142 0.2789326      0.5059866 
1 1 1 4  3  -39 o 3.546756  0.3076422 13.34877       2.049794  13.82471       3.581096  13.11685       2.499810  3.553338  0.5039060 3.540174  0.3530632 0.1316357E-01  0.6152843 
1 1 1 4  3  -38 o 1.283809  0.3546657 0.7230854      1.569397  -3.746188      2.908573  2.558708       1.864032  1.014534  0.4880151 1.553084  0.5147740 -0.5385503     0.7093314 
1 1 1 4  3  -37 o 3.964989  0.2093762 17.15477       1.546264  11.63797       2.384094  21.16035       2.031481  3.358380  0.3549470 4.571599  0.2221850 -1.213218      0.4187523 
1 1 1 4  3  -36 o 5.585378  0.1709990 31.98705       1.852133  29.57862       2.945358  33.56232       2.382037  5.400704  0.2726828 5.770051  0.2064139 -0.3693476     0.3419979 
1 1 1 4  3  -35 o 1.498646  0.3290520 2.315332       1.087034  2.194893       1.477436  2.457481       1.605081  1.459615  0.4560290 1.537677  0.4744875 -0.7806182E-01 0.6581040 
1 1 1 4  3  -34 o 1.123212  0.3086390 0.7531878      0.9923255 0.3618885      1.299573  1.300371       1.536784  0.9934601 0.4079933 1.252963  0.4632210 -0.2595030     0.6172780 
1 1 1 4  3  -33 o 5.364305  0.1493382 28.93185       1.601111  27.68932       2.219261  30.28065       2.312223  5.244282  0.2115887 5.484328  0.2108028 -0.2400460     0.2986764 
1 1 1 4  3  -32 o 9.875562  0.1552837 98.50236       2.998893  99.28145       3.865303  97.32422       4.753218  9.933086  0.1945671 9.818037  0.2420656 0.1150494      0.3105674 
1 1 1 4  3  -31 o 3.252146  0.2235851 10.83260       1.393636  10.97180       1.745780  10.58806       2.313952  3.290172  0.2653022 3.214120  0.3599666 0.7605171E-01  0.4471703 
1 1 1 4  3  -30 o 1.579491  0.2885730 2.827878       1.085073  4.282762       1.363413  0.3144132      1.792048  2.040953  0.3340137 1.118030  0.4706723 0.9229238      0.5771460 
1 1 1 4  3  -29 o 3.360980  0.1859887 11.54174       1.250013  11.39515       1.775391  11.68584       1.760278  3.339048  0.2658529 3.382913  0.2601719 -0.4386473E-01 0.3719774 
1 1 1 4  3  -28 o 1.564005  0.3369814 2.719606       1.197004  1.589294       1.914707  3.444785       1.533649  1.357705  0.5139113 1.770304  0.4360289 -0.4125983     0.6739629 
1 1 1 4  3  -27 o 3.649670  0.2265319 12.82838       1.507170  11.71906       1.764401  15.82273       2.898811  3.392788  0.2600223 3.906552  0.3710191 -0.5137639     0.4530638 
1 1 1 4  3  -26 o 1.412639  0.3445755 1.931787       1.166312  2.016325       1.832883  1.874265       1.511904  1.450557  0.5097883 1.374721  0.4637294 0.7583642E-01  0.6891509 
1 1 1 4  3  -25 o 1.426932  0.2958091 2.104153       0.9129693 1.583842       1.266717  2.666608       1.317018  1.271601  0.4244875 1.582263  0.4120951 -0.3106619     0.5916181 
1 1 1 4  3  -24 o 3.291453  0.1969994 10.80702       1.247391  11.42845       2.095313  10.46587       1.552475  3.359751  0.3118257 3.223155  0.2408315 0.1365957      0.3939988 
1 1 1 4  3  -23 o 6.077505  0.1591918 37.58033       1.879252  35.10333       2.986830  39.20341       2.417790  5.905630  0.2528799 6.249381  0.1934424 -0.3437505     0.3183837 
1 1 1 4  3  -22 o 1.833730  0.3274950 3.800196       1.312214  1.306209       2.204452  5.168844       1.633050  1.406146  0.5464706 2.261314  0.3610843 -0.8551687     0.6549901 
1 1 1 4  3  -21 o 7.452840  0.2026977 55.79845       2.926640  56.12900       4.779065  55.60011       3.701993  7.465222  0.3200886 7.440458  0.2487745 0.2476454E-01  0.4053955 
1 1 1 4  3  -20 o 1.895989  0.3007903 3.634210       1.113322  2.655524       1.453358  5.024122       1.731987  1.596027  0.4407649 2.195952  0.4094210 -0.5999250     0.6015806 
1 1 1 4  3  -19 o 1.171684  0.2805015 1.220745       0.7791159 1.666717       1.214674  0.9090100      1.015545  1.298833  0.4144853 1.044534  0.3780558 0.2542981      0.5610029 
1 1 1 4  3  -18 o 0.8016555 0.2442903 -0.1063051     0.7116906 -0.1826944     1.001682  -0.2843367E-01 1.011353  0.7846755 0.3414463 0.8186355 0.3494644 -0.3395993E-01 0.4885805 
1 1 1 4  3  -17 o 7.175526  0.1689971 51.62428       2.424463  51.51397       3.383221  51.74073       3.476080  7.167888  0.2359985 7.183164  0.2419602 -0.1527596E-01 0.3379941 
1 1 1 4  3  -16 o 5.669925  0.1596957 32.52545       1.768703  30.72460       2.778223  33.75276       2.293536  5.535196  0.2509598 5.804654  0.1975601 -0.2694578     0.3193913 
1 1 1 4  3  -15 o 3.818807  0.1802461 14.88894       1.329857  13.51719       2.124453  15.77279       1.705290  3.670022  0.2894332 3.967592  0.2149024 -0.2975695     0.3604922 
1 1 1 4  3  -14 o 1.088348  0.3119651 -0.7850873     0.8760139 2.259784       2.181011  -1.370797      0.9565652 1.586748  0.5561851 0.5899470 0.2827491 0.9968015      0.6239302 
1 1 1 4  3  -13 o 1.950342  0.3183628 4.165509       1.020275  3.271562       2.348117  4.373563       1.132798  1.812485  0.5760638 2.088199  0.2712379 -0.2757144     0.6367255 
1 1 1 4  3  -12 o 4.931638  0.1615014 24.86875       1.544135  22.10898       2.428299  26.74225       2.000750  4.695814  0.2585599 5.167462  0.1935911 -0.4716482     0.3230027 
1 1 1 4  3  -11 o 5.256771  0.1580626 27.69371       1.628628  27.65433       2.571946  27.72007       2.104263  5.252636  0.2448243 5.260906  0.1999906 -0.8269787E-02 0.3161253 
1 1 1 4  3  -10 o 1.106647  0.2775424 1.024972       0.7978460 0.4345174      1.199930  1.492881       1.068177  0.9850215 0.3966236 1.228272  0.3883410 -0.2432505     0.5550848 
1 1 1 4  3  -9  o 2.702950  0.2341675 7.423977       1.232888  7.761215       1.594621  6.922799       1.943951  2.781578  0.2866398 2.624323  0.3703718 0.1572547      0.4683349 
1 1 1 4  3  -8  o 9.918596  0.2438231 99.31713       4.773111  95.53958       7.292651  102.1481       6.313191  9.748876  0.3740253 10.08832  0.3128962 -0.3394413     0.4876463 
1 1 1 4  3  -7  o 22.09016  0.4120994 491.0607       18.20668  0.000000       0.000000  491.0607       18.20668  ?         ?         22.09016  0.4120994 ?              ?         
1 1 1 4  3  -6  o 2.330096  0.3440525 5.453158       1.603351  0.000000       0.000000  5.453158       1.603351  ?         ?         2.330096  0.3440525 ?              ?         
1 1 1 4  3  -5  o 7.266559  0.3070283 52.98654       4.462079  0.000000       0.000000  52.98654       4.462079  ?         ?         7.266559  0.3070283 ?              ?         
1 1 1 4  3  -4  o 12.58286  0.3328434 158.9725       8.376241  0.000000       0.000000  158.9725       8.376241  ?         ?         12.58286  0.3328434 ?              ?         
1 1 1 4  3  -3  o 11.35974  0.3272847 129.5500       7.435735  0.000000       0.000000  129.5500       7.435735  ?         ?         11.35974  0.3272847 ?              ?         
1 1 1 4  3  -2  o 3.026767  0.3340907 9.198694       2.022429  0.000000       0.000000  9.198694       2.022429  ?         ?         3.026767  0.3340907 ?              ?         
1 1 1 4  3  -1  o 10.02661  0.3516221 100.9867       7.051153  0.000000       0.000000  100.9867       7.051153  ?         ?         10.02661  0.3516221 ?              ?         
1 1 1 4  3  0   o 8.530721  0.3407688 73.08168       5.814007  0.000000       0.000000  73.08168       5.814007  ?         ?         8.530721  0.3407688 ?              ?         
1 1 1 4  3  1   o 18.01598  0.3962966 326.4366       14.27934  0.000000       0.000000  326.4366       14.27934  ?         ?         18.01598  0.3962966 ?              ?         
1 1 1 4  3  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  3  3   o 6.007833  0.3284614 36.23671       3.946683  0.000000       0.000000  36.23671       3.946683  ?         ?         6.007833  0.3284614 ?              ?         
1 1 1 4  3  4   o 8.270301  0.3252618 68.66365       5.380025  0.000000       0.000000  68.66365       5.380025  ?         ?         8.270301  0.3252618 ?              ?         
1 1 1 4  3  5   o 10.45567  0.3308699 109.7626       6.918932  0.000000       0.000000  109.7626       6.918932  ?         ?         10.45567  0.3308699 ?              ?         
1 1 1 4  3  6   o 2.518440  0.3843987 6.377258       1.936170  0.000000       0.000000  6.377258       1.936170  ?         ?         2.518440  0.3843987 ?              ?         
1 1 1 4  3  7   o 13.02647  0.2550035 170.1069       6.619858  175.0972       9.843581  165.9863       8.944634  13.19830  0.3729108 12.85463  0.3479148 0.3436718      0.5100071 
1 1 1 4  3  8   o 20.94500  0.2496423 436.5982       10.03277  426.4223       12.46436  455.3223       16.90762  20.61467  0.3023177 21.27534  0.3973526 -0.6606712     0.4992846 
1 1 1 4  3  9   o 8.928225  0.2006121 79.96433       3.450382  79.98763       4.332942  79.92396       5.704209  8.933651  0.2425068 8.922798  0.3196424 0.1085281E-01  0.4012241 
1 1 1 4  3  10  o 1.052803  0.2868142 0.5304303      0.8936291 -0.1896243     1.222653  1.356239       1.309363  0.8728822 0.3785254 1.232724  0.4310081 -0.3598421     0.5736283 
1 1 1 4  3  11  o 9.832022  0.2009721 96.62466       3.806480  95.69497       4.768527  98.25753       6.319642  9.771104  0.2440117 9.892940  0.3194016 -0.1218357     0.4019442 
1 1 1 4  3  12  o 9.966624  0.2153600 99.61034       3.972443  99.92987       7.131679  99.46660       4.783176  9.971304  0.3576101 9.961945  0.2400724 0.9359360E-02  0.4307201 
1 1 1 4  3  13  o 9.423837  0.2033557 88.41788       3.250223  90.40970       6.737248  87.81371       3.710568  9.484215  0.3551822 9.363459  0.1981409 0.1207561      0.4067115 
1 1 1 4  3  14  o 1.688671  0.3605397 2.951138       1.275404  2.361037       2.317625  3.207469       1.527498  1.627311  0.5731331 1.750031  0.4375773 -0.1227206     0.7210794 
1 1 1 4  3  15  o 3.415595  0.2109138 11.87244       1.420821  13.39159       1.946798  10.14106       2.078335  3.653927  0.2663980 3.177263  0.3270636 0.4766634      0.4218276 
1 1 1 4  3  16  o 6.057439  0.1573867 36.63449       1.871105  37.48792       2.960382  36.06676       2.414551  6.114739  0.2420694 6.000138  0.2012080 0.1146016      0.3147733 
1 1 1 4  3  17  o 1.646070  0.2771547 2.563999       0.9061704 4.294569       1.498376  1.566061       1.137831  2.032661  0.3826150 1.259479  0.4010796 0.7731825      0.5543095 
1 1 1 4  3  18  o 1.273537  0.2993982 0.4618856      0.8968155 3.369500       1.842741  -0.4405285     1.026594  1.797211  0.4963037 0.7498629 0.3350222 1.047348       0.5987964 
1 1 1 4  3  19  o 1.011970  0.2924792 0.3058136      0.9065593 0.8017699E-01  1.129421  0.7145028      1.520014  0.8861018 0.3733780 1.137838  0.4502946 -0.2517358     0.5849584 
1 1 1 4  3  20  o 15.44642  0.1825878 239.4701       5.638500  236.8313       7.848995  242.2839       8.105267  15.35917  0.2555149 15.53368  0.2608934 -0.1745081     0.3651756 
1 1 1 4  3  21  o 8.283757  0.1651228 68.83207       2.732799  67.84241       3.767877  69.93050       3.969526  8.221563  0.2291460 8.345951  0.2378115 -0.1243877     0.3302456 
1 1 1 4  3  22  o 1.764394  0.2691734 3.103595       0.9040506 2.499251       1.139187  4.131689       1.485829  1.541620  0.3734254 1.987168  0.3877766 -0.4455476     0.5383468 
1 1 1 4  3  23  o 4.483743  0.2233743 20.34186       1.923445  20.43135       2.408994  20.18447       3.194718  4.503751  0.2674431 4.463734  0.3578526 0.4001665E-01  0.4467486 
1 1 1 4  3  24  o 6.193502  0.1601212 38.33271       1.929964  39.80544       3.138171  37.43686       2.447547  6.284126  0.2496904 6.102879  0.2005240 0.1812472      0.3202423 
1 1 1 4  3  25  o 4.867743  0.1734533 23.88415       1.631827  24.09013       2.681365  23.76298       2.056513  4.878380  0.2748213 4.857107  0.2117015 0.2127314E-01  0.3469067 
1 1 1 4  3  26  o 1.320994  0.3029169 0.5448521      1.230620  3.771646       1.781953  -2.397314      1.701548  1.863098  0.4763678 0.7788891 0.3743106 1.084209       0.6058339 
1 1 1 4  3  27  o 2.363882  0.2201738 5.725815       1.040191  5.446216       1.444981  6.026544       1.498588  2.303622  0.3136322 2.424141  0.3090967 -0.1205182     0.4403476 
1 1 1 4  3  28  o 4.869069  0.1511638 24.04790       1.471002  25.27781       2.095050  22.85200       2.065878  4.993129  0.2097933 4.745008  0.2176896 0.2481203      0.3023276 
1 1 1 4  3  29  o 4.262469  0.1595009 18.45197       1.358621  18.33246       1.881060  18.58229       1.964409  4.249283  0.2213385 4.275656  0.2297202 -0.2637339E-01 0.3190017 
1 1 1 4  3  30  o 0.8032889 0.2522820 -0.8080308     0.8590401 -1.811345      1.170459  0.3634352      1.264744  0.6321823 0.3054580 0.9743956 0.4015971 -0.3422133     0.5045640 
1 1 1 4  3  31  o 1.200544  0.3339461 0.9091260      1.184388  0.5482924      1.685608  1.260998       1.664546  1.135649  0.4653196 1.265439  0.4791219 -0.1297899     0.6678923 
1 1 1 4  3  32  o 4.165665  0.2431462 17.76149       1.964008  17.99208       2.500141  17.38984       3.173965  4.211257  0.2968402 4.120073  0.3851832 0.9118366E-01  0.4862923 
1 1 1 4  3  33  o 4.091806  0.2205405 17.10141       1.779198  13.71288       2.495010  20.60736       2.537870  3.671069  0.3398207 4.512543  0.2812018 -0.8414741     0.4410810 
1 1 1 4  3  34  o 1.312925  0.3529544 1.298014       1.284198  1.026832       1.798387  1.580168       1.834409  1.255419  0.4920016 1.370431  0.5062032 -0.1150119     0.7059088 
1 1 1 4  3  35  o 1.407584  0.3865976 1.392860       1.583498  -0.6239162E-01 2.721335  2.137826       1.947069  1.313278  0.5671112 1.501890  0.5255623 -0.1886115     0.7731952 
1 1 1 4  3  36  o 6.240090  0.1869223 39.46692       2.330553  37.31723       3.283397  41.64967       3.308547  6.066832  0.2706023 6.413349  0.2579422 -0.3465166     0.3738446 
1 1 1 4  3  37  o 2.837981  0.2709917 8.329624       1.532643  8.086142       2.069794  8.625194       2.280455  2.795598  0.3701880 2.880364  0.3958623 -0.8476615E-01 0.5419835 
1 1 1 4  3  38  o 3.201969  0.2389472 10.62176       1.529895  10.37458       2.139365  10.88046       2.188675  3.163801  0.3381005 3.240138  0.3377442 -0.7633662E-01 0.4778944 
1 1 1 4  3  39  o 3.540795  0.2822943 12.53758       1.864534  11.32336       2.221498  15.43167       3.429675  3.295777  0.3370219 3.785813  0.4529642 -0.4900355     0.5645886 
1 1 1 4  3  40  o 3.567537  0.2287742 13.21711       1.631922  13.59802       2.335540  12.85373       2.281192  3.618057  0.3227616 3.517017  0.3243078 0.1010404      0.4575484 
1 1 1 4  3  41  o 1.210252  0.3405362 0.9763180      1.211356  0.9432055      1.547597  1.028695       1.946398  1.158923  0.4557173 1.261581  0.5061436 -0.1026578     0.6810724 
1 1 1 4  3  42  o 1.239736  0.3368740 1.216166       1.175941  1.529529       1.509832  0.7329472      1.874893  1.279906  0.4613173 1.199566  0.4910424 0.8033991E-01  0.6737480 
1 1 1 4  3  43  o 1.641243  0.3362528 2.924419       1.192235  2.149829       1.669262  3.731022       1.703406  1.444681  0.4872648 1.837806  0.4635048 -0.3931253     0.6725056 
1 1 1 4  3  44  o 2.422684  0.2727024 6.344457       1.264772  7.333957       1.741129  5.239024       1.840304  2.659616  0.3273271 2.185752  0.4362607 0.4738641      0.5454049 
1 1 1 4  3  45  o 2.056301  0.3207737 4.378195       1.366001  2.137691       1.770363  7.674681       2.147410  1.432002  0.5011442 2.680600  0.4005466 -1.248598      0.6415474 
1 1 1 4  3  46  o 1.139137  0.3320329 0.5549679      1.291701  1.497026       1.675077  -0.8269807     2.028813  1.273213  0.4809798 1.005061  0.4578665 0.2681526      0.6640657 
1 1 1 4  3  47  o 1.510228  0.3746788 2.110436       1.553570  0.1886305      2.174760  4.113212       2.220102  1.159356  0.5037952 1.861100  0.5547316 -0.7017446     0.7493576 
1 1 1 4  3  48  o 3.809880  0.2636361 16.15474       1.900070  19.30276       2.508624  11.91863       2.910052  4.310752  0.2909728 3.309008  0.4397167 1.001744       0.5272722 
1 1 1 4  3  49  o 3.915395  0.2173405 15.89952       1.696250  17.09262       2.528656  14.92339       2.287196  4.045461  0.3125301 3.785329  0.3021133 0.2601316      0.4346809 
1 1 1 4  3  50  o 1.329132  0.4013418 0.9080194      1.620590  0.7526195      3.531427  0.9494762      1.823992  1.462038  0.6385359 1.196226  0.4863875 0.2658123      0.8026835 
1 1 1 4  3  51  o 1.962159  0.3900048 4.438627       1.632174  6.736924       2.567339  2.879605       2.114493  2.349350  0.5551903 1.574968  0.5478858 0.7743819      0.7800096 
1 1 1 4  3  52  f 1.745014  0.3471146 3.806303       1.527966  0.5199978      2.393249  6.067595       1.985237  1.210951  0.5273534 2.279077  0.4515004 -1.068126      0.6942292 
1 1 1 4  3  53  o 5.128521  0.1800464 27.55791       1.846316  27.62472       2.585870  27.48844       2.637053  5.137562  0.2516631 5.119481  0.2575509 0.1808119E-01  0.3600928 
1 1 1 4  3  54  o 1.403004  0.3669546 2.219986       1.362887  2.113655       1.879677  2.337849       1.978981  1.377776  0.5117154 1.428232  0.5260893 -0.5045640E-01 0.7339091 
1 1 1 4  3  55  o 1.114688  0.3399121 0.5252340      1.381292  0.7337261      1.934277  0.3082693      1.973189  1.140322  0.4849530 1.089055  0.4764257 0.5126750E-01  0.6798241 
1 1 1 4  3  56  o 3.965867  0.2129054 16.94303       1.680809  14.90004       2.329297  19.16249       2.427810  3.703614  0.3144628 4.228120  0.2871027 -0.5245068     0.4258108 
1 1 1 4  3  57  o 3.822107  0.2553139 16.70075       1.873424  18.03523       2.418743  14.69970       2.961842  4.084465  0.2960906 3.559750  0.4160182 0.5247142      0.5106279 
1 1 1 4  3  58  f 1.644964  0.4101482 3.577897       1.676111  2.752782       2.201443  4.715859       2.585319  1.472126  0.5523934 1.817801  0.6064221 -0.3456756     0.8202964 
1 1 1 4  3  59  o 3.017295  0.3113524 11.16706       1.772260  12.11486       2.337089  9.884482       2.718677  3.264916  0.3579096 2.769675  0.5095704 0.4952407      0.6227047 
1 1 1 4  3  60  o 2.545552  0.3242715 8.465446       1.559523  12.05408       2.225843  5.005078       2.185703  3.236505  0.3438652 1.854599  0.5498769 1.381906       0.6485429 
1 1 1 4  3  61  o 1.357893  0.3839139 2.596828       1.585889  2.032340       2.186210  3.223779       2.303995  1.264243  0.5251232 1.451543  0.5601832 -0.1873006     0.7678279 
1 1 1 4  4  0   o 14.24632  0.3672605 203.4827       10.46422  0.000000       0.000000  203.4827       10.46422  ?         ?         14.24632  0.3672605 ?              ?         
1 1 1 4  4  1   o 6.314820  0.3357526 40.04947       4.240435  0.000000       0.000000  40.04947       4.240435  ?         ?         6.314820  0.3357526 ?              ?         
1 1 1 4  4  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 4  4  3   o 9.197187  0.3271572 84.93797       6.017853  0.000000       0.000000  84.93797       6.017853  ?         ?         9.197187  0.3271572 ?              ?         
1 1 1 4  4  4   o 15.80443  0.3654054 251.0757       11.55005  0.000000       0.000000  251.0757       11.55005  ?         ?         15.80443  0.3654054 ?              ?         
1 1 1 4  4  5   o 9.473954  0.3242246 90.12457       6.143378  0.000000       0.000000  90.12457       6.143378  ?         ?         9.473954  0.3242246 ?              ?         
1 1 1 4  4  6   o 2.735269  0.2715245 7.473370       1.471438  9.041580       2.173800  6.147193       1.999024  2.999154  0.3624022 2.471384  0.4044341 0.5277700      0.5430490 
1 1 1 4  4  7   o 9.779619  0.2301705 96.03852       4.500388  96.29346       6.454206  95.79728       6.278452  9.791733  0.3295743 9.767506  0.3213948 0.2422714E-01  0.4603410 
1 1 1 4  4  8   o 1.012351  0.2902100 0.3853734      0.9104120 0.1756690      1.207574  0.6615377      1.385778  0.9343067 0.3893602 1.090396  0.4304486 -0.1560891     0.5804200 
1 1 1 4  4  9   o 13.57942  0.2198856 187.8491       5.669569  176.2182       9.513226  194.2556       7.060406  13.23966  0.3592700 13.91918  0.2536215 -0.6795197     0.4397713 
1 1 1 4  4  10  o 1.997701  0.2773845 4.159943       1.067969  3.989774       1.532978  4.320417       1.488669  1.955099  0.4053511 2.040303  0.3787602 -0.8520317E-01 0.5547691 
1 1 1 4  4  11  o 7.652411  0.2098359 58.06887       2.695278  60.09661       5.686608  57.48137       3.060934  7.729805  0.3678364 7.575018  0.2020413 0.1547866      0.4196717 
1 1 1 4  4  12  o 7.513680  0.2184722 56.35048       2.989203  57.52734       5.545011  55.86838       3.549049  7.562187  0.3666274 7.465174  0.2377071 0.9701347E-01  0.4369443 
1 1 1 4  4  13  o 12.59286  0.2147009 159.0757       4.595695  159.5883       9.449258  158.9169       5.259669  12.59212  0.3752050 12.59360  0.2088230 -0.1478195E-02 0.4294018 
1 1 1 4  4  14  o 1.437083  0.3282012 1.925652       0.9687007 2.178044       1.951699  1.843150       1.115848  1.533515  0.5267736 1.340650  0.3916297 0.1928644      0.6564025 
1 1 1 4  4  15  o 6.491516  0.2034811 42.22882       2.641801  0.000000       0.000000  42.22882       2.641801  ?         ?         6.491516  0.2034811 ?              ?         
1 1 1 4  4  16  o 5.177491  0.1771390 26.96767       1.829199  28.22511       2.535042  25.60186       2.642030  5.304520  0.2389511 5.050462  0.2615632 0.2540584      0.3542780 
1 1 1 4  4  17  o 3.757948  0.1735783 14.09434       1.294476  14.78020       1.975731  13.57847       1.713480  3.836935  0.2574621 3.678961  0.2328756 0.1579742      0.3471567 
1 1 1 4  4  18  o 1.686041  0.2832484 2.959367       0.9363458 3.265461       1.415173  2.721025       1.248769  1.762504  0.4093094 1.609578  0.3916433 0.1529266      0.5664968 
1 1 1 4  4  19  o 8.608316  0.2081831 75.34972       3.340175  76.72345       4.067489  72.50500       5.853209  8.740824  0.2326719 8.475810  0.3452891 0.2650137      0.4163661 
1 1 1 4  4  20  o 6.216340  0.1631655 38.54583       1.964567  37.72337       2.473723  39.95055       3.232843  6.130697  0.2017490 6.301983  0.2564941 -0.1712866     0.3263309 
1 1 1 4  4  21  o 7.835333  0.1584712 60.96400       2.410644  58.67967       3.036114  64.86053       3.965322  7.643797  0.1985999 8.026868  0.2470031 -0.3830705     0.3169423 
1 1 1 4  4  22  f 1.579328  0.3240638 2.360370       1.059260  3.668286       1.814875  1.684635       1.304503  1.851613  0.4844863 1.307044  0.4305142 0.5445687      0.6481277 
1 1 1 4  4  23  o 2.519720  0.2801604 6.520785       1.410928  6.214880       1.982885  6.834505       2.008058  2.458673  0.4032431 2.580767  0.3890430 -0.1220942     0.5603208 
1 1 1 4  4  24  o 10.22254  0.1574820 106.3376       3.146968  102.0795       4.952820  109.2206       4.075370  10.03739  0.2467184 10.40769  0.1957866 -0.3702927     0.3149641 
1 1 1 4  4  25  o 2.166566  0.3331276 5.133303       1.401489  5.428520       2.032640  4.865774       1.934974  2.227026  0.4710681 2.106107  0.4711591 0.1209188      0.6662552 
1 1 1 4  4  26  o 1.709048  0.2975778 3.202900       1.012138  3.457794       1.419995  2.939665       1.443041  1.780842  0.4075065 1.637254  0.4337610 0.1435882      0.5951556 
1 1 1 4  4  27  o 3.875647  0.1724546 15.33206       1.331722  13.77915       1.877919  16.90303       1.888808  3.674349  0.2555444 4.076945  0.2316449 -0.4025965     0.3449092 
1 1 1 4  4  28  o 2.889203  0.2228572 8.484687       1.253068  8.923288       2.040940  8.219324       1.587505  2.940698  0.3470162 2.837708  0.2797160 0.1029892      0.4457143 
1 1 1 4  4  29  f 3.263484  0.2110647 10.50079       1.353722  12.81105       2.174502  9.038819       1.729808  3.545740  0.3066359 2.981228  0.2901167 0.5645127      0.4221294 
1 1 1 4  4  30  o 1.536282  0.3812642 2.233651       1.457079  1.863843       2.069779  2.596986       2.051584  1.463320  0.5381723 1.609244  0.5402038 -0.1459237     0.7625284 
1 1 1 4  4  31  o 1.706060  0.3881530 2.983869       1.512741  2.522227       2.127526  3.455908       2.151351  1.605583  0.5500562 1.806537  0.5478040 -0.2009544     0.7763060 
1 1 1 4  4  32  o 2.921044  0.3135769 8.797372       1.811384  8.676466       2.763715  8.888423       2.398335  2.896891  0.4770139 2.945197  0.4071603 -0.4830575E-01 0.6271538 
1 1 1 4  4  33  o 3.047781  0.2857570 9.586829       1.721371  11.25301       2.437095  7.928037       2.431686  3.320435  0.3669844 2.775126  0.4381218 0.5453088      0.5715140 
1 1 1 4  4  34  o 1.227475  0.3416291 0.9456007      1.194175  0.8278987      1.499493  1.149692       1.974534  1.141593  0.4486821 1.313357  0.5152924 -0.1717641     0.6832583 
1 1 1 4  4  35  o 2.273516  0.3295444 5.747315       1.417107  6.402837       1.789476  4.644820       2.320708  2.495488  0.3585422 2.051544  0.5530331 0.4439440      0.6590889 
1 1 1 4  4  36  o 2.949898  0.2135836 8.884105       1.257178  9.629892       1.852752  8.247716       1.711478  3.064032  0.3023388 2.835763  0.3017666 0.2282684      0.4271673 
1 1 1 4  4  37  o 3.383510  0.2504721 11.93356       1.677609  14.22818       2.428121  9.837796       2.320529  3.704681  0.3277098 3.062339  0.3788818 0.6423426      0.5009442 
1 1 1 4  4  38  o 2.123417  0.3794109 3.738302       1.916892  10.55264       3.217448  -0.1147493E-01 2.386725  3.046285  0.5482548 1.200550  0.5246209 1.845735       0.7588217 
1 1 1 4  4  39  o 7.573414  0.1792220 58.68824       2.713306  60.37507       3.821276  56.97300       3.853312  7.686436  0.2485727 7.460392  0.2582513 0.2260447      0.3584440 
1 1 1 4  4  40  o 3.892095  0.2068127 15.64249       1.568685  15.97868       2.018775  15.13014       2.492186  3.957314  0.2550687 3.826876  0.3256162 0.1304386      0.4136254 
1 1 1 4  4  41  f 4.374053  0.1991864 19.73785       1.695562  20.29784       2.180946  18.88223       2.695850  4.465688  0.2441893 4.282418  0.3147579 0.1832700      0.3983729 
1 1 1 4  4  42  o 2.534264  0.2645879 6.710835       1.329243  6.764770       1.772549  6.641531       2.009297  2.553318  0.3471071 2.515210  0.3994294 0.3810811E-01  0.5291759 
1 1 1 4  4  43  o 3.743241  0.1984003 14.40033       1.484251  13.66014       2.069324  15.18463       2.130091  3.642973  0.2840159 3.843509  0.2771024 -0.2005365     0.3968007 
1 1 1 4  4  44  o 4.705811  0.2020994 23.58555       1.802220  25.31179       2.271981  20.65603       2.959734  4.974220  0.2283756 4.437402  0.3334986 0.5368185      0.4041989 
1 1 1 4  4  45  o 3.507236  0.2319407 13.42071       1.552601  15.16908       2.016764  10.87685       2.432678  3.829530  0.2633174 3.184942  0.3819030 0.6445880      0.4638814 
1 1 1 4  4  46  o 1.467746  0.3409589 1.594913       1.525912  4.611514       2.048814  -2.162712      2.286653  1.986110  0.5123916 0.9493820 0.4499632 1.036728       0.6819178 
1 1 1 4  4  47  o 2.300287  0.3588543 6.094389       1.674287  8.431161       2.388227  3.835890       2.347888  2.789616  0.4280566 1.810958  0.5760843 0.9786580      0.7177086 
1 1 1 4  4  48  o 3.800664  0.2274919 14.80831       1.704450  17.04954       2.703032  13.32893       2.196080  4.026729  0.3356363 3.574600  0.3071785 0.4521286      0.4549839 
1 1 1 4  4  49  o 1.730836  0.4066773 2.293358       1.621042  6.606512       3.122127  0.7014813      1.896740  2.291392  0.6507977 1.170279  0.4878608 1.121113       0.8133547 
1 1 1 4  4  50  o 2.157544  0.4158120 5.857106       1.874919  7.054448       2.651132  4.659034       2.651941  2.397765  0.5625343 1.917323  0.6124977 0.4804417      0.8316239 
1 1 1 4  4  51  o 2.848768  0.3196379 9.459915       1.688761  8.853830       2.761747  9.821878       2.134274  2.694009  0.5314503 3.003527  0.3552946 -0.3095183     0.6392758 
1 1 1 4  4  52  o 1.229876  0.3510249 1.080390       1.433441  -0.5522746     2.220927  2.246130       1.876664  1.051246  0.4789638 1.408507  0.5132909 -0.3572617     0.7020498 
1 1 1 4  4  53  o 1.615515  0.3442183 3.018194       1.380835  0.8663008      1.962044  5.129990       1.943678  1.171725  0.4928422 2.059306  0.4806780 -0.8875811     0.6884365 
1 1 1 4  4  54  o 1.573065  0.3610272 3.016053       1.405515  4.367874       1.929919  1.489291       2.050998  1.870961  0.5043129 1.275169  0.5167506 0.5957923      0.7220545 
1 1 1 4  4  55  o 1.302758  0.3527045 1.453641       1.451174  3.260655       1.993328  -0.5841146     2.116772  1.596556  0.5324788 1.008960  0.4626749 0.5875957      0.7054089 
1 1 1 4  4  56  o 5.292900  0.1831665 29.73693       1.938629  29.04196       2.715342  30.45949       2.768709  5.229129  0.2596362 5.356670  0.2584356 -0.1275411     0.3663330 
1 1 1 4  4  57  o 2.761216  0.3681234 10.15462       1.868865  11.59451       2.367525  7.774043       3.044195  3.201724  0.3697266 2.320708  0.6366800 0.8810163      0.7362467 
1 1 1 4  4  58  o 1.477789  0.3984726 2.883318       1.615810  2.939739       2.039627  2.788234       2.647783  1.489878  0.5362683 1.465701  0.5895235 0.2417707E-01  0.7969452 
1 1 1 4  4  59  o 2.475258  0.3578483 8.262097       1.703006  8.757357       2.210238  7.538460       2.671675  2.688851  0.4110005 2.261664  0.5859182 0.4271872      0.7156966 
1 1 1 4  4  60  o 1.201570  0.3517136 1.504414       1.485231  2.740579       1.977435  -0.9554294E-01 2.249668  1.384127  0.5226594 1.019014  0.4707834 0.3651133      0.7034273 
1 1 1 5  0  -62 o 1.956074  0.8128383 4.484195       4.093186  0.000000       0.000000  4.484195       4.093186  1.956074  0.8128383 1.956074  0.8128383 0.000000       0.000000  
1 1 1 5  0  -61 o 0.9620847 0.5447213 -3.553596      3.784216  0.000000       0.000000  -3.553596      3.784216  0.9620847 0.5447213 0.9620847 0.5447213 0.000000       0.000000  
1 1 1 5  0  -60 o 3.956063  0.7709592 14.85282       4.374284  0.000000       0.000000  14.85282       4.374284  3.956063  0.7709592 3.956063  0.7709592 0.000000       0.000000  
1 1 1 5  0  -59 o 4.014423  0.3751203 17.58361       2.951343  0.000000       0.000000  17.58361       2.951343  4.014423  0.3751203 4.014423  0.3751203 0.000000       0.000000  
1 1 1 5  0  -58 o 2.502780  0.7127369 5.387797       2.499380  0.000000       0.000000  5.387797       2.499380  2.502780  0.7127369 2.502780  0.7127369 0.000000       0.000000  
1 1 1 5  0  -57 o 1.491216  0.4497710 1.147947       2.041021  -2.579367      3.416005  3.217313       2.545301  1.032730  0.5567071 1.949702  0.7065785 0.000000       0.000000  
1 1 1 5  0  -56 o 3.664354  0.4432908 14.10900       2.258762  11.20890       3.930706  15.53882       2.759965  3.539071  0.8045776 3.789637  0.3724001 0.000000       0.000000  
1 1 1 5  0  -55 o 1.712746  0.5183652 1.972119       2.474820  2.012320       3.332751  1.922702       3.695074  1.708648  0.7223625 1.716845  0.7436412 0.000000       0.000000  
1 1 1 5  0  -54 o 1.251732  0.4326320 -0.9162651     2.341106  1.029177       3.139795  -3.352003      3.513237  1.502470  0.6681780 1.000995  0.5497453 0.000000       0.000000  
1 1 1 5  0  -53 o 2.076104  0.5517966 3.594078       2.295585  3.263258       3.349251  3.887184       3.152564  2.001873  0.7768390 2.150334  0.7838616 0.000000       0.000000  
1 1 1 5  0  -52 o 3.286153  0.5650039 9.150052       2.566238  7.640745       3.473377  10.96426       3.808089  3.003169  0.8331637 3.569138  0.7633845 0.000000       0.000000  
1 1 1 5  0  -51 o 2.037491  0.5105212 3.420010       1.926620  2.102352       3.262106  4.125832       2.387505  1.799244  0.7357202 2.275738  0.7079855 0.000000       0.000000  
1 1 1 5  0  -50 o 2.003274  0.5008184 3.239621       1.812320  2.214031       3.155960  3.744230       2.213716  1.824789  0.7337679 2.181759  0.6818070 0.000000       0.000000  
1 1 1 5  0  -49 o 3.129064  0.3135260 17.92187       2.267827  16.46166       3.848895  18.69841       2.806799  2.027007  0.5290604 4.231120  0.3365847 0.000000       0.000000  
1 1 1 5  0  -48 o 0.9473797 0.3493461 -1.666795      1.690995  -2.350685      2.819549  -1.282629      2.113228  0.9730593 0.5165613 0.9217001 0.4704628 0.000000       0.000000  
1 1 1 5  0  -47 o 3.778097  0.3244927 14.93503       2.410319  0.000000       0.000000  14.93503       2.410319  3.778097  0.3244927 3.778097  0.3244927 0.000000       0.000000  
1 1 1 5  0  -46 o 2.286489  0.6853197 4.106367       2.255449  0.000000       0.000000  4.106367       2.255449  2.286489  0.6853197 2.286489  0.6853197 0.000000       0.000000  
1 1 1 5  0  -45 o 4.522039  0.3113677 21.05712       2.785377  0.000000       0.000000  21.05712       2.785377  4.522039  0.3113677 4.522039  0.3113677 0.000000       0.000000  
1 1 1 5  0  -44 o 6.254237  0.2330366 40.94715       2.677776  37.64157       4.675081  42.56112       3.266730  6.030165  0.3914241 6.478310  0.2530046 0.000000       0.000000  
1 1 1 5  0  -43 o 1.499980  0.4404673 1.081935       1.631402  1.377764       2.747970  0.9209205      2.027329  1.619515  0.6692892 1.380444  0.5727981 0.000000       0.000000  
1 1 1 5  0  -42 o 2.798413  0.5352387 6.307444       2.111932  7.351934       2.981571  5.255702       2.991900  3.017099  0.7205563 2.579726  0.7916570 0.000000       0.000000  
1 1 1 5  0  -41 o 6.165504  0.2648873 39.55434       3.221383  35.29704       4.560670  43.79323       4.550792  5.816813  0.3962460 6.514195  0.3516393 0.000000       0.000000  
1 1 1 5  0  -40 o 9.720865  0.2433260 96.80596       4.716712  96.04738       6.702149  97.55035       6.639174  9.680942  0.3471643 9.760789  0.3410381 0.000000       0.000000  
1 1 1 5  0  -39 f 5.052965  0.3890801 26.51557       3.878402  0.000000       0.000000  26.51557       3.878402  5.052965  0.3890801 5.052965  0.3890801 0.000000       0.000000  
1 1 1 5  0  -38 o 1.258795  0.3955752 0.9222150E-01  1.464655  0.9599222      2.508847  -0.3564062     1.803983  1.498517  0.6299409 1.019074  0.4786370 0.000000       0.000000  
1 1 1 5  0  -37 o 5.544002  0.2328899 31.97471       2.384182  29.50328       4.116103  33.22257       2.924795  5.356856  0.3889006 5.731147  0.2563339 0.000000       0.000000  
1 1 1 5  0  -36 o 11.20329  0.2168280 130.7061       4.464945  115.9505       7.808703  137.8739       5.442404  10.69547  0.3660190 11.71111  0.2325676 0.000000       0.000000  
1 1 1 5  0  -35 o 3.214379  0.3518664 8.217397       1.676363  9.279930       2.891752  7.679590       2.057325  3.379557  0.5673434 3.049201  0.4163668 0.000000       0.000000  
1 1 1 5  0  -34 f 1.898049  0.4587525 2.284576       1.384640  3.788568       2.472131  1.597081       1.671412  2.252324  0.7205951 1.543774  0.5679420 0.000000       0.000000  
1 1 1 5  0  -33 o 1.818184  0.4522679 2.198305       1.356815  2.935977       2.398879  1.851312       1.645268  2.013552  0.6987654 1.622816  0.5743796 0.000000       0.000000  
1 1 1 5  0  -32 o 6.654159  0.2470898 45.28689       3.267572  45.66108       4.626095  44.91433       4.616010  6.682285  0.3483069 6.626032  0.3505651 0.000000       0.000000  
1 1 1 5  0  -31 o 0.7901900 0.3047577 -2.421026      1.499015  -1.704968      1.968674  -3.408980      2.312428  0.8313169 0.4371269 0.7490632 0.4247696 0.000000       0.000000  
1 1 1 5  0  -30 o 1.939209  0.4862083 2.662570       1.737457  4.023494       2.570553  1.517873       2.357518  2.284070  0.7345238 1.594349  0.6372355 0.000000       0.000000  
1 1 1 5  0  -29 o 4.905702  0.2728656 24.73993       2.626049  28.00963       3.928273  22.09813       3.531001  5.202829  0.3822558 4.608575  0.3894908 0.000000       0.000000  
1 1 1 5  0  -28 o 3.752991  0.5882967 11.62930       3.412235  11.62930       3.412235  0.000000       0.000000  3.752991  0.5882967 3.752991  0.5882967 0.000000       0.000000  
1 1 1 5  0  -27 o 6.653271  0.3542944 45.06534       4.683896  45.06534       4.683896  0.000000       0.000000  6.653271  0.3542944 6.653271  0.3542944 0.000000       0.000000  
1 1 1 5  0  -26 o 1.542898  0.6007431 1.410088       2.013040  1.410088       2.013040  0.000000       0.000000  1.542898  0.6007431 1.542898  0.6007431 0.000000       0.000000  
1 1 1 5  0  -25 o 11.20048  0.3459961 126.4936       7.733904  126.4936       7.733904  0.000000       0.000000  11.20048  0.3459961 11.20048  0.3459961 0.000000       0.000000  
1 1 1 5  0  -24 o 13.15606  0.3551834 174.2818       9.330225  174.2818       9.330225  0.000000       0.000000  13.15606  0.3551834 13.15606  0.3551834 0.000000       0.000000  
1 1 1 5  0  -23 o 1.423579  0.4158570 0.7848247      1.465587  1.469428       2.335032  0.3398194      1.882592  1.624000  0.6407176 1.223158  0.5303104 0.000000       0.000000  
1 1 1 5  0  -22 o 1.630820  0.4432893 1.590041       1.500369  1.655517       2.361526  1.545722       1.942894  1.680357  0.6522077 1.581282  0.6005386 0.000000       0.000000  
1 1 1 5  0  -21 o 10.74324  0.2424389 116.1091       5.197126  116.4084       7.348365  115.8094       7.351329  10.75724  0.3423397 10.72925  0.3433802 0.000000       0.000000  
1 1 1 5  0  -20 o 2.043519  0.2901835 15.32220       2.138832  17.17768       3.015132  13.44281       3.034492  4.087038  0.3761924 0.000000  0.4419332 0.000000       0.000000  
1 1 1 5  0  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  -18 o 0.9601452 0.4620859 -0.6599982     1.773962  0.000000       0.000000  -0.6599982     1.773962  0.9601452 0.4620859 0.9601452 0.4620859 0.000000       0.000000  
1 1 1 5  0  -17 o 6.111734  0.3444363 37.79691       4.179625  0.000000       0.000000  37.79691       4.179625  6.111734  0.3444363 6.111734  0.3444363 0.000000       0.000000  
1 1 1 5  0  -16 o 3.789978  0.4008550 14.88345       2.960706  0.000000       0.000000  14.88345       2.960706  3.789978  0.4008550 3.789978  0.4008550 0.000000       0.000000  
1 1 1 5  0  -15 o 11.42696  0.2529958 131.2794       5.769068  130.7345       8.159275  131.8242       8.158114  11.40304  0.3585705 11.45087  0.3570081 0.000000       0.000000  
1 1 1 5  0  -14 o 4.873381  0.2646803 24.25595       2.536664  22.11295       3.568232  26.44560       3.606849  4.647518  0.3902147 5.099244  0.3577082 0.000000       0.000000  
1 1 1 5  0  -13 o 14.05260  0.2646084 198.4177       7.424514  196.0026       10.50131  200.8315       10.49838  13.96650  0.3765654 14.13870  0.3718454 0.000000       0.000000  
1 1 1 5  0  -12 o 20.59095  0.3013617 425.9508       12.39838  429.7053       17.55540  422.2146       17.51258  20.68189  0.4248191 20.50000  0.4275559 0.000000       0.000000  
1 1 1 5  0  -11 o 10.11942  0.2552395 103.1117       5.144013  96.96986       7.264950  109.2867       7.284557  9.814046  0.3713371 10.42480  0.3502823 0.000000       0.000000  
1 1 1 5  0  -10 o 1.240486  0.3957594 7.321553       1.627781  9.652826       2.223313  4.628186       2.389746  0.000000  0.3831619 2.480971  0.6925958 0.000000       0.000000  
1 1 1 5  0  -9  o 7.520599  0.2540978 57.08173       3.801594  57.98796       5.371810  56.17249       5.380733  7.581429  0.3560637 7.459769  0.3626035 0.000000       0.000000  
1 1 1 5  0  -8  o 24.99624  0.4723957 627.9886       23.59721  0.000000       0.000000  627.9886       23.59721  24.99624  0.4723957 24.99624  0.4723957 0.000000       0.000000  
1 1 1 5  0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  2   o 0.000000  0.4089307 11.42995       2.589889  0.000000       0.000000  11.42995       2.589889  0.000000  0.4089307 0.000000  0.4089307 0.000000       0.000000  
1 1 1 5  0  3   o 16.78782  0.3971470 283.0950       13.31761  0.000000       0.000000  283.0950       13.31761  16.78782  0.3971470 16.78782  0.3971470 0.000000       0.000000  
1 1 1 5  0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  0  5   o 7.500855  0.3493486 56.74973       5.214929  0.000000       0.000000  56.74973       5.214929  7.500855  0.3493486 7.500855  0.3493486 0.000000       0.000000  
1 1 1 5  0  6   o 0.9701113 0.4446542 -0.1605421     1.478152  0.000000       0.000000  -0.1605421     1.478152  0.9701113 0.4446542 0.9701113 0.4446542 0.000000       0.000000  
1 1 1 5  0  7   o 1.202672  0.3590918 0.4920798      1.164465  0.2715670      1.683894  0.6941798      1.612059  1.151384  0.5003909 1.253961  0.5151665 0.000000       0.000000  
1 1 1 5  0  8   o 9.135168  0.2469899 83.97475       4.496798  86.15928       6.416453  81.86618       6.303905  9.252644  0.3478521 9.017692  0.3507347 0.000000       0.000000  
1 1 1 5  0  9   f 1.377404  0.3847696 1.011825       1.179886  1.238343       1.817125  0.8467076      1.551420  1.467528  0.5710338 1.287280  0.5158594 0.000000       0.000000  
1 1 1 5  0  10  o 1.435929  0.5462473 1.259966       1.611181  0.000000       0.000000  1.259966       1.611181  1.435929  0.5462473 1.435929  0.5462473 0.000000       0.000000  
1 1 1 5  0  11  o 1.885164  0.4417349 2.540917       1.322167  2.443269       1.818616  2.650395       1.925623  1.848907  0.6152549 1.921421  0.6340191 0.000000       0.000000  
1 1 1 5  0  12  o 22.51924  0.4289161 509.3883       19.30192  0.000000       0.000000  509.3883       19.30192  22.51924  0.4289161 22.51924  0.4289161 0.000000       0.000000  
1 1 1 5  0  13  o 14.18144  0.3590262 201.9820       10.16827  0.000000       0.000000  201.9820       10.16827  14.18144  0.3590262 14.18144  0.3590262 0.000000       0.000000  
1 1 1 5  0  14  o 0.5147629 0.3027848 -2.586055      1.329810  0.000000       0.000000  -2.586055      1.329810  0.5147629 0.3027848 0.5147629 0.3027848 0.000000       0.000000  
1 1 1 5  0  15  o 7.403311  0.3290885 55.24631       4.850774  0.000000       0.000000  55.24631       4.850774  7.403311  0.3290885 7.403311  0.3290885 0.000000       0.000000  
1 1 1 5  0  16  o 8.630544  0.2346475 75.00113       4.034987  73.91998       5.762946  76.04081       5.651357  8.568274  0.3374848 8.692813  0.3261007 0.000000       0.000000  
1 1 1 5  0  17  o 7.963022  0.2357012 63.86483       3.737544  64.60041       5.368420  63.17291       5.206661  8.007156  0.3365786 7.918887  0.3300531 0.000000       0.000000  
1 1 1 5  0  18  o 2.273191  0.3599303 3.538375       0.9779941 4.994309       2.132573  3.150625       1.100547  2.548001  0.6104510 1.998381  0.3815087 0.000000       0.000000  
1 1 1 5  0  19  o 9.931483  0.2021775 97.56706       3.696545  102.8922       6.755130  95.29082       4.416482  10.11465  0.3347588 9.748314  0.2268027 0.000000       0.000000  
1 1 1 5  0  20  o 1.799721  0.2477150 13.74068       1.537906  15.77426       3.248381  13.15318       1.745978  0.000000  0.4305285 3.599442  0.2451451 0.000000       0.000000  
1 1 1 5  0  21  o 2.330683  0.4426652 3.210301       1.258511  6.323304       2.741721  2.379291       1.416565  2.866582  0.6985283 1.794783  0.5439377 0.000000       0.000000  
1 1 1 5  0  22  o 1.188697  0.2687670 5.370082       0.9921995 5.970480       1.277950  4.458917       1.574318  0.000000  0.2764362 2.377393  0.4610053 0.000000       0.000000  
1 1 1 5  0  23  o 4.968341  0.2280977 24.88049       2.255653  24.88049       2.255653  0.000000       0.000000  4.968341  0.2280977 4.968341  0.2280977 0.000000       0.000000  
1 1 1 5  0  24  o 3.814464  0.1727767 14.73727       1.304626  14.08482       1.804034  15.45258       1.888933  3.724977  0.2445726 3.903952  0.2441134 0.000000       0.000000  
1 1 1 5  0  25  o 7.603790  0.1582355 58.11895       2.400792  59.59717       3.384163  56.62123       3.406410  7.702013  0.2201001 7.505569  0.2273980 0.000000       0.000000  
1 1 1 5  0  26  o 2.386421  0.4976696 4.335787       1.745444  3.470596       2.490016  5.171615       2.447398  2.177617  0.7206141 2.595225  0.6865969 0.000000       0.000000  
1 1 1 5  0  27  o 2.123606  0.2889872 16.61634       2.210471  18.63078       3.088858  14.50180       3.164676  4.247211  0.3700984 0.000000  0.4439388 0.000000       0.000000  
1 1 1 5  0  28  o 8.139348  0.2026780 66.20856       3.041401  69.22085       5.516805  64.89329       3.645415  8.253460  0.3354712 8.025236  0.2275357 0.000000       0.000000  
1 1 1 5  0  29  o 5.616196  0.1629143 31.91394       1.822805  32.31149       2.594716  31.52657       2.561280  5.650877  0.2304564 5.581514  0.2303348 0.000000       0.000000  
1 1 1 5  0  30  o 1.568312  0.3710337 1.834690       0.9554030 1.504089       1.427816  2.102726       1.285630  1.465443  0.5298706 1.671181  0.5195200 0.000000       0.000000  
1 1 1 5  0  31  o 1.642562  0.3770073 2.020808       0.9702514 1.762139       1.405757  2.256135       1.340830  1.557194  0.5363877 1.727930  0.5299305 0.000000       0.000000  
1 1 1 5  0  32  o 2.327478  0.3349732 4.278128       1.101872  4.814564       1.632707  3.829454       1.493188  2.449590  0.4589285 2.205366  0.4880705 0.000000       0.000000  
1 1 1 5  0  33  o 7.458764  0.2055913 56.11803       2.839326  55.77500       3.429043  56.86615       5.063947  7.439241  0.2309740 7.478287  0.3401795 0.000000       0.000000  
1 1 1 5  0  34  o 2.189728  0.5072760 3.402284       1.785625  4.884555       2.759793  2.334950       2.341870  2.533631  0.7577482 1.845824  0.6746358 0.000000       0.000000  
1 1 1 5  0  35  o 2.975410  0.5029131 7.047060       2.104437  5.472847       2.987604  8.597303       2.964772  2.677056  0.7853095 3.273765  0.6284706 0.000000       0.000000  
1 1 1 5  0  36  f 2.248460  0.3039423 17.94961       2.431300  15.29900       3.339001  20.94107       3.547192  0.000000  0.4561773 4.496921  0.4017786 0.000000       0.000000  
1 1 1 5  0  37  o 1.993912  0.4622890 2.471054       1.880791  -0.5118159     2.555773  5.994575       2.777752  1.209326  0.5688156 2.778499  0.7288987 0.000000       0.000000  
1 1 1 5  0  38  o 3.627594  0.4994022 10.97840       2.927691  0.000000       0.000000  10.97840       2.927691  3.627594  0.4994022 3.627594  0.4994022 0.000000       0.000000  
1 1 1 5  0  39  o 4.935895  0.2944268 25.60789       2.831378  22.25953       4.030974  28.86867       3.977901  4.592065  0.4487437 5.279725  0.3812841 0.000000       0.000000  
1 1 1 5  0  40  o 3.778675  0.4230982 13.98496       2.442780  18.26493       3.423189  9.544147       3.486918  4.150008  0.4224662 3.407343  0.7331922 0.000000       0.000000  
1 1 1 5  0  41  o 2.559989  0.3154672 22.57982       2.691322  27.27494       3.714506  17.39124       3.904830  5.119978  0.3670818 0.000000  0.5131561 0.000000       0.000000  
1 1 1 5  0  42  o 1.782781  0.4998246 2.042243       2.031978  2.423835       2.758194  1.589324       3.004939  1.869131  0.7132155 1.696431  0.7004441 0.000000       0.000000  
1 1 1 5  0  43  o 1.835656  0.3669859 11.69838       1.990524  11.94473       2.430533  11.19661       3.468770  0.000000  0.3731639 3.671311  0.6320311 0.000000       0.000000  
1 1 1 5  0  44  o 7.032701  0.2259182 50.83501       2.951816  51.43958       3.599051  49.59260       5.159371  7.124658  0.2533032 6.940743  0.3741572 0.000000       0.000000  
1 1 1 5  0  45  o 2.894943  0.4454290 6.371290       1.757372  5.079188       2.191143  8.701156       2.942304  2.532502  0.6323074 3.257383  0.6275471 0.000000       0.000000  
1 1 1 5  0  46  o 2.224611  0.4566346 4.445113       1.806678  6.218970       2.307983  1.638102       2.903323  2.769491  0.5973954 1.679731  0.6907818 0.000000       0.000000  
1 1 1 5  0  47  o 2.444633  0.6889535 4.790409       2.349218  4.790409       2.349218  0.000000       0.000000  2.444633  0.6889535 2.444633  0.6889535 0.000000       0.000000  
1 1 1 5  0  48  o 8.133665  0.2511564 67.38705       4.076825  67.38705       4.076825  0.000000       0.000000  8.133665  0.2511564 8.133665  0.2511564 0.000000       0.000000  
1 1 1 5  0  49  o 0.7798970 0.4245723 -2.216797      2.042652  -2.216797      2.042652  0.000000       0.000000  0.7798970 0.4245723 0.7798970 0.4245723 0.000000       0.000000  
1 1 1 5  0  50  o 1.085776  0.5509843 -1.539500      2.856159  -1.539500      2.856159  0.000000       0.000000  1.085776  0.5509843 1.085776  0.5509843 0.000000       0.000000  
1 1 1 5  0  51  o 4.314248  0.3853874 16.21649       2.752581  15.34370       3.734406  17.25477       4.073081  4.195506  0.5389592 4.432990  0.5510142 0.000000       0.000000  
1 1 1 5  0  52  o 1.860656  0.5102035 1.508123       2.342333  -2.182379      3.160042  6.008340       3.489530  1.059510  0.5556996 2.661802  0.8558203 0.000000       0.000000  
1 1 1 5  0  53  f 1.898896  0.5210212 1.981754       2.367360  -1.280112      3.168135  6.105843       3.562334  1.153131  0.5829483 2.644661  0.8637266 0.000000       0.000000  
1 1 1 5  0  54  o 1.274967  0.4190848 -0.2511033     1.833053  -1.355738      2.313164  1.613453       3.005279  0.9448164 0.4866827 1.605118  0.6823988 0.000000       0.000000  
1 1 1 5  0  55  o 2.009275  0.4865910 1.420834       2.024404  -1.801165      2.444600  8.452466       3.611381  0.9184709 0.4847384 3.100080  0.8438673 0.000000       0.000000  
1 1 1 5  0  56  o 2.794666  0.5844584 6.782869       2.274702  6.489707       2.795861  7.356891       3.912249  2.752372  0.7378888 2.836961  0.9065796 0.000000       0.000000  
1 1 1 5  0  57  o 8.098692  0.2342577 69.85696       3.588890  71.97839       4.482058  66.06647       5.991133  8.341152  0.2693073 7.856231  0.3833799 0.000000       0.000000  
1 1 1 5  0  58  o 2.400007  0.5681761 5.083048       2.167660  4.488751       2.809497  5.957186       3.407347  2.254108  0.7621180 2.545906  0.8428953 0.000000       0.000000  
1 1 1 5  0  59  o 1.640882  0.3960022 13.61728       2.415715  9.529696       2.917256  22.53560       4.309061  3.281764  0.6107166 0.000000  0.5042779 0.000000       0.000000  
1 1 1 5  0  60  o 1.761053  0.5151924 2.512337       2.174071  2.031957       2.636484  3.533058       3.843138  1.600131  0.6581700 1.921976  0.7927831 0.000000       0.000000  
1 1 1 5  0  61  o 2.468151  0.5697174 6.531970       2.393587  7.307658       2.969913  5.094267       4.043289  2.801098  0.7667952 2.135203  0.8428148 0.000000       0.000000  
1 1 1 5  0  62  o 0.9520737 0.3743085 -2.646017      2.249926  -3.194969      2.790684  -1.626523      3.803083  0.8063012 0.4608059 1.097846  0.5899876 0.000000       0.000000  
1 1 1 5  1  -61 o 3.575818  0.2738916 15.19847       1.932209  14.13160       2.505998  16.76254       3.034274  3.461843  0.3619456 3.689793  0.4111713 -0.2279503     0.5477832 
1 1 1 5  1  -60 o 1.468676  0.3977033 2.929536       1.590289  2.650342       1.995622  3.415324       2.632382  1.409980  0.5265518 1.527372  0.5961670 -0.1173915     0.7954067 
1 1 1 5  1  -59 o 1.507652  0.3878602 2.760617       1.549410  1.583856       2.038321  4.371152       2.384590  1.254942  0.5126563 1.760362  0.5821733 -0.5054199     0.7757205 
1 1 1 5  1  -58 o 1.854531  0.3917431 4.788863       1.626983  5.624528       2.090082  3.503800       2.591848  2.102073  0.5037336 1.606989  0.6000860 0.4950837      0.7834862 
1 1 1 5  1  -57 o 2.415001  0.3893296 9.415969       1.961225  11.35860       2.262309  3.539966       3.934571  3.194298  0.3541169 1.635704  0.6934777 1.558594       0.7786592 
1 1 1 5  1  -56 o 1.848689  0.4263455 4.864115       1.833961  5.360414       2.122607  3.402479       3.642652  2.060423  0.5161720 1.636955  0.6787109 0.4234681      0.8526911 
1 1 1 5  1  -55 o 2.362384  0.4554299 7.729452       2.170859  7.871518       2.680397  7.458605       3.700969  2.494953  0.5518035 2.229814  0.7246921 0.2651386      0.9108599 
1 1 1 5  1  -54 o 1.215178  0.3896973 -0.8213388E-01 1.968813  0.8689196E-01  2.420102  -0.4129225     3.385575  1.158560  0.5162367 1.271796  0.5839139 -0.1132367     0.7793945 
1 1 1 5  1  -53 o 2.979998  0.4558433 11.52495       2.626951  14.12047       4.025811  9.600290       3.466707  3.288509  0.6350967 2.671487  0.6540830 0.6170218      0.9116865 
1 1 1 5  1  -52 o 5.489660  0.3108928 33.92243       3.412910  34.24533       4.875126  33.61208       4.779462  5.511655  0.4422561 5.467666  0.4370661 0.4398918E-01  0.6217855 
1 1 1 5  1  -51 o 1.637062  0.4094379 -0.2749967     2.308179  7.359313       3.449469  -6.464668      3.105998  2.377208  0.6868956 0.8969162 0.4457935 1.480292       0.8188757 
1 1 1 5  1  -50 o 2.333204  0.3676907 6.314382       1.675962  5.493865       2.346741  7.168500       2.394311  2.160722  0.5435367 2.505685  0.4953320 -0.3449621     0.7353814 
1 1 1 5  1  -49 o 2.331059  0.3332130 6.008153       1.471434  5.501287       1.877068  6.816113       2.369889  2.220405  0.4382450 2.441713  0.5020607 -0.2213085     0.6664260 
1 1 1 5  1  -48 o 7.473274  0.1826999 57.63408       2.730328  56.27828       3.834345  59.02864       3.888765  7.382960  0.2596753 7.563588  0.2570715 -0.1806273     0.3653998 
1 1 1 5  1  -47 o 1.280300  0.3562853 0.7859401      1.486205  -1.129155      2.087805  2.753302       2.116103  0.9879938 0.4554266 1.572606  0.5480360 -0.5846125     0.7125706 
1 1 1 5  1  -46 o 1.696192  0.4149386 2.749253       1.695072  1.535753       2.091095  5.074643       2.894687  1.351036  0.5302172 2.041348  0.6384090 -0.6903125     0.8298773 
1 1 1 5  1  -45 o 1.823461  0.4080460 3.437582       1.523119  2.951062       1.779290  4.771740       2.946458  1.629972  0.4990122 2.016950  0.6457499 -0.3869781     0.8160920 
1 1 1 5  1  -44 f 8.237179  0.2093769 71.83756       2.954882  74.05068       3.428638  65.44799       5.825783  8.551303  0.2004746 7.923054  0.3676476 0.6282492      0.4187539 
1 1 1 5  1  -43 o 1.787042  0.3558519 3.441289       1.315577  2.881573       1.712822  4.246532       2.054435  1.625305  0.4878878 1.948779  0.5181581 -0.3234740     0.7117038 
1 1 1 5  1  -42 o 0.9945236 0.3009314 -0.1539595     1.122560  -1.287488      1.658553  0.8042815      1.524932  0.8618158 0.4002787 1.127231  0.4494616 -0.2654157     0.6018628 
1 1 1 5  1  -41 o 9.922176  0.1589592 100.7249       3.080610  97.76799       4.872440  102.6941       3.976196  9.780261  0.2490956 10.06409  0.1975437 -0.2838316     0.3179184 
1 1 1 5  1  -40 o 3.659976  0.2136141 13.96870       1.525749  13.31328       2.402800  14.41153       1.975023  3.572810  0.3362619 3.747143  0.2635372 -0.1743324     0.4272282 
1 1 1 5  1  -39 o 1.344785  0.3467518 1.642135       1.187692  2.050314       1.906873  1.383421       1.518121  1.445309  0.5187022 1.244260  0.4603209 0.2010491      0.6935037 
1 1 1 5  1  -38 o 2.038322  0.2939187 4.492041       1.157565  4.000149       1.634577  4.986912       1.639521  1.917315  0.4361078 2.159328  0.3941609 -0.2420132     0.5878374 
1 1 1 5  1  -37 o 4.523518  0.1853968 20.60207       1.646199  20.02156       2.119851  21.48398       2.612853  4.449188  0.2382289 4.597848  0.2841387 -0.1486602     0.3707935 
1 1 1 5  1  -36 o 8.472687  0.1388298 72.22671       2.352148  74.05954       3.345397  70.43483       3.307800  8.579340  0.1949682 8.366034  0.1976922 0.2133064      0.2776595 
1 1 1 5  1  -35 o 2.774380  0.2153418 7.804458       1.194859  7.741966       1.687401  7.867304       1.692182  2.763141  0.3053412 2.785620  0.3037352 -0.2247882E-01 0.4306835 
1 1 1 5  1  -34 o 1.658225  0.3139870 2.928617       1.062678  3.048908       1.505530  2.809178       1.500191  1.690553  0.4407488 1.625897  0.4473163 0.6465602E-01  0.6279740 
1 1 1 5  1  -33 o 3.276370  0.1940024 10.89558       1.267327  11.72884       1.778330  10.03567       1.806544  3.405880  0.2610676 3.146861  0.2870391 0.2590191      0.3880049 
1 1 1 5  1  -32 o 4.963737  0.1768735 24.50982       1.695392  23.38946       2.115117  26.52332       2.835505  4.814380  0.2196666 5.113096  0.2772788 -0.2987161     0.3537470 
1 1 1 5  1  -31 o 3.088136  0.1916921 9.756804       1.178007  8.972114       1.703110  10.47657       1.631129  2.965137  0.2871891 3.211135  0.2539801 -0.2459986     0.3833842 
1 1 1 5  1  -30 o 1.789351  0.2775201 3.379045       0.9656265 4.470051       1.482197  2.574528       1.272800  2.041010  0.3769912 1.537692  0.4073663 0.5033183      0.5550403 
1 1 1 5  1  -29 o 2.404167  0.2850494 6.168080       1.332422  6.941826       1.895850  5.412861       1.873016  2.580435  0.3673507 2.227898  0.4359658 0.3525374      0.5700989 
1 1 1 5  1  -28 o 9.226940  0.1680005 86.46996       3.092844  79.14700       4.348896  93.96408       4.399426  8.826265  0.2463610 9.627614  0.2284795 -0.8013487     0.3360010 
1 1 1 5  1  -27 o 8.127758  0.1675538 66.81808       2.723650  67.05495       3.861859  66.58367       3.841863  8.142012  0.2371563 8.113503  0.2367574 0.2850819E-01  0.3351077 
1 1 1 5  1  -26 o 1.807828  0.3135862 3.452902       1.157608  4.827579       1.687737  2.231643       1.590773  2.135517  0.4100659 1.480139  0.4745432 0.6553777      0.6271725 
1 1 1 5  1  -25 o 6.031321  0.1712745 36.63251       2.065323  37.94751       2.937652  35.34725       2.904251  6.138857  0.2392670 5.923785  0.2451348 0.2150722      0.3425489 
1 1 1 5  1  -24 o 19.18889  0.1955926 370.9919       7.503906  381.8735       10.61008  360.1018       10.61417  19.47257  0.2724366 18.90522  0.2807207 0.5673523      0.3911851 
1 1 1 5  1  -23 o 7.426212  0.1700945 55.37298       2.523073  54.88063       3.474205  55.92245       3.670184  7.392068  0.2349955 7.460355  0.2459792 -0.6828690E-01 0.3401891 
1 1 1 5  1  -22 o 1.359010  0.2988315 1.917576       0.9252173 2.424783       1.138542  0.9313570      1.587607  1.520359  0.3764267 1.197660  0.4642242 0.3226998      0.5976630 
1 1 1 5  1  -21 o 9.081970  0.1555637 82.86259       2.738551  83.33158       3.474512  82.09338       4.449736  9.119110  0.1905072 9.044830  0.2459823 0.7427979E-01  0.3111274 
1 1 1 5  1  -20 o 17.63704  0.1888913 312.2235       6.662766  311.1775       9.449415  313.2578       9.395958  17.60736  0.2683370 17.66671  0.2659227 -0.5934525E-01 0.3777826 
1 1 1 5  1  -19 o 10.83402  0.1536584 118.2155       3.265887  114.6063       5.103252  120.7189       4.250206  10.69075  0.2386760 10.97730  0.1935908 -0.2865448     0.3073168 
1 1 1 5  1  -18 o 1.888713  0.2292635 3.579191       0.8375646 4.505460       1.272193  2.870555       1.112746  2.118269  0.3002906 1.659156  0.3465150 0.4591128      0.4585271 
1 1 1 5  1  -17 o 4.783153  0.1656135 22.92928       1.583889  23.67569       2.254138  22.20136       2.226041  4.860140  0.2319006 4.706166  0.2365026 0.1539745      0.3312270 
1 1 1 5  1  -16 o 6.211900  0.1720037 39.17990       2.107475  34.71907       3.135034  42.85776       2.846635  5.883636  0.2664198 6.540164  0.2176272 -0.6565289     0.3440074 
1 1 1 5  1  -15 o 3.769406  0.1876130 14.50921       1.383378  12.73727       2.110564  15.84387       1.831719  3.562630  0.2962088 3.976182  0.2303364 -0.4135523     0.3752259 
1 1 1 5  1  -14 o 2.444897  0.2112437 5.907024       1.015765  6.486718       1.617559  5.529597       1.305200  2.541849  0.3181856 2.347946  0.2779452 0.1939030      0.4224874 
1 1 1 5  1  -13 o 12.57761  0.1573720 158.2190       3.901579  156.8726       5.092379  160.1327       6.071085  12.51490  0.2034526 12.64032  0.2401476 -0.1254177     0.3147441 
1 1 1 5  1  -12 o 18.94055  0.1808143 359.5511       6.737174  359.1660       8.768334  360.1061       10.52639  18.93240  0.2315696 18.94870  0.2777603 -0.1630783E-01 0.3616286 
1 1 1 5  1  -11 o 8.913239  0.1493321 79.01600       2.631436  76.06730       3.440854  83.17023       4.084101  8.715288  0.1974033 9.111189  0.2241256 -0.3959007     0.2986643 
1 1 1 5  1  -10 o 3.748930  0.1696801 13.81991       1.221226  15.01206       2.073814  13.18702       1.511005  3.869385  0.2679772 3.628474  0.2082150 0.2409110      0.3393601 
1 1 1 5  1  -9  o 12.06027  0.2195436 145.1096       4.841926  148.0869       8.916938  143.8646       5.766047  12.13896  0.3672860 11.98158  0.2406213 0.1573763      0.4390872 
1 1 1 5  1  -8  o 25.89344  0.4425859 675.2766       22.92014  0.000000       0.000000  675.2766       22.92014  ?         ?         25.89344  0.4425859 ?              ?         
1 1 1 5  1  -7  o 6.752099  0.2870883 45.72758       3.876898  0.000000       0.000000  45.72758       3.876898  ?         ?         6.752099  0.2870883 ?              ?         
1 1 1 5  1  -6  o 1.844306  0.3397586 3.523161       1.207062  0.000000       0.000000  3.523161       1.207062  ?         ?         1.844306  0.3397586 ?              ?         
1 1 1 5  1  -5  o 11.14954  0.3069631 124.7363       6.844998  0.000000       0.000000  124.7363       6.844998  ?         ?         11.14954  0.3069631 ?              ?         
1 1 1 5  1  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  1  1   o 6.041374  0.3500343 36.65913       4.229376  0.000000       0.000000  36.65913       4.229376  ?         ?         6.041374  0.3500343 ?              ?         
1 1 1 5  1  2   o 1.627774  0.4893744 2.695552       1.722309  0.000000       0.000000  2.695552       1.722309  ?         ?         1.627774  0.4893744 ?              ?         
1 1 1 5  1  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  1  4   o 3.551730  0.2822667 12.71288       2.000964  13.36699       2.794938  12.02509       2.865980  3.646439  0.3832421 3.457021  0.4145159 0.1894188      0.5645334 
1 1 1 5  1  5   o 14.41338  0.2340234 208.6183       6.332624  208.4249       11.05569  208.7127       7.725537  14.39857  0.3839163 14.42819  0.2677238 -0.2961540E-01 0.4680468 
1 1 1 5  1  6   o 1.292267  0.2978918 0.3548039      0.9808844 3.570079       1.839887  -0.9219047     1.159385  1.848794  0.4897775 0.7357393 0.3392288 1.113055       0.5957837 
1 1 1 5  1  7   o 16.49933  0.1952633 272.9952       6.443089  270.0063       9.117391  275.9769       9.106428  16.40884  0.2778195 16.58983  0.2744582 -0.1809883     0.3905265 
1 1 1 5  1  8   o 13.61204  0.2228721 186.6445       5.759831  188.1654       7.121195  183.7670       9.794907  13.70042  0.2598897 13.52365  0.3621398 0.1767635      0.4457442 
1 1 1 5  1  9   o 14.80872  0.2265147 221.3568       6.356758  224.0490       7.851784  216.2355       10.82941  14.94928  0.2626141 14.66816  0.3691470 0.2811203      0.4530294 
1 1 1 5  1  10  o 1.627903  0.3094096 2.890416       1.105311  4.001917       1.418973  1.175359       1.762619  1.963031  0.3750997 1.292775  0.4921762 0.6702569      0.6188192 
1 1 1 5  1  11  f 11.05047  0.2457096 122.6800       5.425358  122.3364       7.837547  122.9961       7.517676  11.03450  0.3551383 11.06644  0.3396611 -0.3193665E-01 0.4914192 
1 1 1 5  1  12  o 7.834730  0.2383669 61.67357       3.730604  61.09549       5.395690  62.20301       5.163693  7.798647  0.3459376 7.870813  0.3280279 -0.7216597E-01 0.4767338 
1 1 1 5  1  13  o 8.318162  0.2364524 69.48660       3.930796  69.57584       5.670482  69.40404       5.453817  8.322628  0.3406665 8.313696  0.3280020 0.8932114E-02  0.4729048 
1 1 1 5  1  14  o 3.609380  0.2314579 12.54902       1.589546  14.79887       2.794975  11.47345       1.932498  3.836936  0.3642197 3.381824  0.2857184 0.4551113      0.4629157 
1 1 1 5  1  15  o 6.829235  0.1691355 46.74463       2.310081  46.31879       3.257525  47.17543       3.276453  6.797921  0.2395971 6.860548  0.2387895 -0.6262732E-01 0.3382709 
1 1 1 5  1  16  o 5.851312  0.1737766 34.29974       2.032719  32.90842       2.836539  35.76853       2.914441  5.729311  0.2475463 5.973313  0.2439552 -0.2440023     0.3475533 
1 1 1 5  1  17  o 9.677181  0.2046769 94.65901       3.754474  96.14886       4.643093  91.84472       6.381486  9.793706  0.2370448 9.560656  0.3337368 0.2330503      0.4093537 
1 1 1 5  1  18  o 1.208651  0.2851442 1.432604       0.7962989 0.6737704      1.508282  1.725854       0.9376221 1.127458  0.4478035 1.289843  0.3531302 -0.1623845     0.5702884 
1 1 1 5  1  19  o 6.359247  0.1988283 39.79201       2.116274  42.07026       4.506171  39.14732       2.397071  6.467252  0.3483838 6.251242  0.1917276 0.2160106      0.3976565 
1 1 1 5  1  20  o 8.546890  0.2052929 73.67033       3.266420  72.53666       5.773276  74.20409       3.961437  8.491426  0.3399474 8.602355  0.2302531 -0.1109295     0.4105858 
1 1 1 5  1  21  o 2.649390  0.3370104 9.934176       1.365027  3.192828       2.838719  11.96180       1.556834  1.845233  0.6352170 3.453546  0.2253964 -1.608313      0.6740209 
1 1 1 5  1  22  o 1.421678  0.2755067 2.095481       0.8089503 2.377175       1.168925  1.836570       1.120658  1.506035  0.3862288 1.337322  0.3929926 0.1687130      0.5510135 
1 1 1 5  1  23  o 5.588074  0.1367077 31.34917       1.525929  33.07264       2.153758  29.61209       2.162246  5.742925  0.1875140 5.433224  0.1989837 0.3097010      0.2734155 
1 1 1 5  1  24  o 10.33665  0.1341908 107.2130       2.774128  106.4014       3.915645  108.0308       3.930820  10.29732  0.1901294 10.37599  0.1894189 -0.7867908E-01 0.2683817 
1 1 1 5  1  25  o 8.307840  0.1337075 69.29601       2.221061  67.11481       3.112078  71.56037       3.170855  8.174401  0.1903551 8.441278  0.1878184 -0.2668772     0.2674151 
1 1 1 5  1  26  o 1.585732  0.3146843 2.586857       0.9999986 2.952155       1.710213  2.397077       1.232688  1.668387  0.4841162 1.503078  0.4021645 0.1653082      0.6293685 
1 1 1 5  1  27  o 6.111627  0.1590870 37.56921       1.890123  38.45832       3.071309  37.02719       2.398009  6.162466  0.2491948 6.060788  0.1978298 0.1016779      0.3181740 
1 1 1 5  1  28  o 10.37283  0.1532341 108.2346       3.096589  111.9601       5.014591  105.9383       3.936884  10.50267  0.2387294 10.24299  0.1921746 0.2596798      0.3064682 
1 1 1 5  1  29  o 9.950867  0.1348576 100.1615       2.683692  101.3994       3.790775  98.91770       3.799870  10.01335  0.1892860 9.888382  0.1921381 0.1249704      0.2697151 
1 1 1 5  1  30  o 2.176650  0.2794090 5.318283       1.063213  4.411034       1.935953  5.710098       1.272250  1.990229  0.4897060 2.363070  0.2691942 -0.3728412     0.5588179 
1 1 1 5  1  31  o 3.921725  0.1792534 15.46829       1.373174  16.34779       2.217374  14.92117       1.748887  4.005314  0.2768040 3.838136  0.2278303 0.1671782      0.3585067 
1 1 1 5  1  32  o 10.56709  0.1713854 112.9069       3.621883  114.2192       5.120046  111.5925       5.124188  10.62928  0.2408464 10.50490  0.2438952 0.1243811      0.3427708 
1 1 1 5  1  33  o 1.531209  0.3546694 2.180558       1.345199  3.590849       1.907917  0.7864671      1.896928  1.828239  0.5050585 1.234179  0.4980736 0.5940598      0.7093387 
1 1 1 5  1  34  o 1.262485  0.3154578 0.8724232      1.194501  2.779155       1.635632  -1.306731      1.748577  1.622809  0.4741777 0.9021597 0.4161849 0.7206496      0.6309155 
1 1 1 5  1  35  o 3.984060  0.2085896 16.12428       1.657080  16.88563       2.294218  15.29385       2.396027  4.085071  0.2808052 3.883049  0.3085239 0.2020211      0.4171792 
1 1 1 5  1  36  o 9.808376  0.1350325 96.80800       2.647907  98.52251       3.716787  95.04099       3.773262  9.897552  0.1877629 9.719199  0.1941139 0.1783533      0.2700650 
1 1 1 5  1  37  o 7.718299  0.1359178 60.00222       2.097860  59.13783       2.939396  60.89962       2.995029  7.661772  0.1918222 7.774826  0.1926107 -0.1130538     0.2718357 
1 1 1 5  1  38  o 2.148341  0.2579334 4.883002       1.070179  5.745628       1.514402  4.022514       1.512524  2.365214  0.3201405 1.931467  0.4045103 0.4337469      0.5158668 
1 1 1 5  1  39  o 3.817838  0.1900595 15.25895       1.398959  13.48381       2.220612  16.42709       1.801378  3.615955  0.3070574 4.019722  0.2240675 -0.4037662     0.3801191 
1 1 1 5  1  40  o 2.057927  0.2949074 4.905195       1.151457  3.383682       1.839818  5.884908       1.476341  1.733017  0.5019103 2.382837  0.3097863 -0.6498199     0.5898148 
1 1 1 5  1  41  o 4.928349  0.1737976 25.09562       1.665031  23.49564       2.638569  26.15432       2.146340  4.782840  0.2758370 5.073856  0.2115097 -0.2910161     0.3475952 
1 1 1 5  1  42  o 1.034981  0.2992544 0.4064030      0.9877377 0.9828728      1.500961  -0.3392957E-01 1.311812  1.157397  0.4506101 0.9125642 0.3939079 0.2448329      0.5985089 
1 1 1 5  1  43  o 1.192956  0.3164335 1.201351       1.014657  1.088877       1.570803  1.281883       1.329162  1.196166  0.4622855 1.189747  0.4322184 0.6419420E-02  0.6328670 
1 1 1 5  1  44  o 1.485339  0.3018668 2.462898       1.000148  1.286122       1.572136  3.262945       1.296287  1.235307  0.4661338 1.735371  0.3836842 -0.5000635     0.6037337 
1 1 1 5  1  45  o 3.480086  0.1840198 12.39842       1.263985  12.53238       1.955165  12.30224       1.656758  3.489398  0.2801579 3.470773  0.2386727 0.1862502E-01  0.3680395 
1 1 1 5  1  46  o 2.355786  0.2751351 6.068677       1.242723  5.560937       1.884670  6.459257       1.652986  2.232067  0.4378223 2.479504  0.3333299 -0.2474372     0.5502701 
1 1 1 5  1  47  o 1.292345  0.3282397 0.8035009      1.175091  3.470548       1.991364  -0.6213354     1.455519  1.724705  0.5278971 0.8599854 0.3902434 0.8647201      0.6564795 
1 1 1 5  1  48  o 4.916883  0.1861613 24.91705       1.762305  25.22610       2.919359  24.73985       2.210505  4.919345  0.2967223 4.914421  0.2248999 0.4924774E-02  0.3723225 
1 1 1 5  1  49  o 1.946752  0.3357554 4.303934       1.270156  4.357834       2.056912  4.270713       1.614811  1.937213  0.5199979 1.956291  0.4248869 -0.1907825E-01 0.6715108 
1 1 1 5  1  50  o 1.677491  0.3154812 2.937785       1.119658  4.825276       1.764779  1.666175       1.448521  2.073123  0.4392854 1.281859  0.4529260 0.7912642      0.6309624 
1 1 1 5  1  51  o 1.866825  0.3980064 4.040088       1.578569  5.086839       2.557977  3.396261       2.006132  2.033822  0.5926214 1.699827  0.5314473 0.3339956      0.7960128 
1 1 1 5  1  52  o 1.330688  0.3790383 1.446681       1.491654  2.142809       2.516311  1.069523       1.852171  1.461138  0.5790108 1.200238  0.4893122 0.2608999      0.7580765 
1 1 1 5  1  53  o 1.371698  0.3560528 1.927721       1.444865  -0.3046018     2.363569  3.259675       1.825721  1.108680  0.5007359 1.634717  0.5063179 -0.5260369     0.7121055 
1 1 1 5  1  54  o 1.266613  0.2793137 1.253678       1.141257  -2.870975      1.891907  3.613182       1.430923  0.7707024 0.3760206 1.762523  0.4131260 -0.9918202     0.5586274 
1 1 1 5  1  55  o 3.625310  0.2168870 14.10757       1.569808  13.09517       2.203130  15.15166       2.237352  3.485538  0.3160388 3.765083  0.2971185 -0.2795446     0.4337741 
1 1 1 5  1  56  o 4.624273  0.1728664 22.11485       1.574697  24.44018       2.493626  20.57250       2.030858  4.809552  0.2592369 4.438994  0.2287520 0.3705573      0.3457329 
1 1 1 5  1  57  o 5.434282  0.1587504 30.84887       1.707893  31.05986       2.607471  30.69034       2.260227  5.433732  0.2399337 5.434832  0.2079390 -0.1100063E-02 0.3175009 
1 1 1 5  1  58  o 1.426069  0.3586025 2.239591       1.391952  3.986954       2.040761  0.7194706      1.903441  1.737014  0.5348614 1.115124  0.4778140 0.6218897      0.7172050 
1 1 1 5  1  59  o 1.096833  0.3308507 0.6107916      1.297334  1.507462       1.922028  -0.1396185     1.758299  1.230080  0.4996229 0.9635856 0.4338500 0.2664948      0.6617014 
1 1 1 5  1  60  o 4.437874  0.1988238 21.60482       1.755760  20.11118       2.543059  22.96528       2.427041  4.267554  0.2979528 4.608194  0.2633398 -0.3406401     0.3976477 
1 1 1 5  1  61  o 3.634787  0.2168872 14.87411       1.544003  15.07960       2.435945  14.73611       1.996220  3.612579  0.3371476 3.656995  0.2729318 -0.4441524E-01 0.4337745 
1 1 1 5  2  -61 o 3.606119  0.2471991 15.26046       1.781859  15.91301       2.541204  14.62932       2.499178  3.689887  0.3443472 3.522350  0.3547600 0.1675370      0.4943983 
1 1 1 5  2  -60 o 2.548451  0.3162058 8.319722       1.540703  9.878837       2.143507  6.653264       2.216070  2.894263  0.3703027 2.202639  0.5126600 0.6916246      0.6324116 
1 1 1 5  2  -59 o 1.806443  0.3852303 4.531613       1.515586  4.952508       2.126513  4.097109       2.160618  1.903354  0.5358853 1.709532  0.5535670 0.1938215      0.7704605 
1 1 1 5  2  -58 o 1.201072  0.3458639 1.188443       1.370443  0.4813943E-01  1.983258  2.230493       1.895891  1.038177  0.4646131 1.363966  0.5124666 -0.3257892     0.6917278 
1 1 1 5  2  -57 o 3.117521  0.3010392 11.83056       1.711478  13.96016       2.253806  8.929856       2.630386  3.574606  0.3152524 2.660436  0.5129466 0.9141695      0.6020783 
1 1 1 5  2  -56 o 1.522654  0.3804210 2.879087       1.455523  2.286512       1.994785  3.553807       2.128562  1.396204  0.5254505 1.649103  0.5502565 -0.2528991     0.7608419 
1 1 1 5  2  -55 o 1.178256  0.3513007 0.9019772      1.409950  0.6422046      1.901348  1.219350       2.101599  1.119149  0.4784914 1.237363  0.5144849 -0.1182148     0.7026014 
1 1 1 5  2  -54 o 1.925041  0.3580971 4.350742       1.543014  1.906386       2.057279  7.493995       2.332924  1.353034  0.5273352 2.497048  0.4846151 -1.144014      0.7161942 
1 1 1 5  2  -53 o 1.285054  0.3560282 1.604430       1.330200  1.596802       1.948013  1.611094       1.820798  1.291613  0.5102032 1.278494  0.4967061 0.1311922E-01  0.7120563 
1 1 1 5  2  -52 o 4.020293  0.2274569 17.79713       1.733151  15.66708       2.834335  19.06924       2.190377  3.772847  0.3756228 4.267739  0.2566203 -0.4948919     0.4549137 
1 1 1 5  2  -51 o 2.644892  0.3225569 8.355267       1.560721  6.549306       2.516546  9.484052       1.989557  2.312063  0.5518754 2.977721  0.3340738 -0.6656575     0.6451137 
1 1 1 5  2  -50 o 1.728584  0.3732779 3.419348       1.395425  4.098684       2.175275  2.944305       1.819025  1.855495  0.5481694 1.601674  0.5068097 0.2538204      0.7465559 
1 1 1 5  2  -49 o 1.675103  0.4215229 2.961154       1.662674  3.637388       3.059370  2.677702       1.980720  1.791735  0.6550006 1.558472  0.5307546 0.2332631      0.8430458 
1 1 1 5  2  -48 o 5.808629  0.1956164 34.93943       2.269993  35.71584       3.160982  34.11265       3.261906  5.880791  0.2687549 5.736467  0.2843131 0.1443233      0.3912328 
1 1 1 5  2  -47 o 2.753050  0.4151482 9.889904       2.135439  11.51301       2.600281  6.527658       3.742497  3.268718  0.3977524 2.237382  0.7288245 1.031337       0.8302964 
1 1 1 5  2  -46 o 1.091586  0.3564981 -1.058483      1.728261  -0.4298166     2.052906  -2.588180      3.202297  1.055003  0.4723822 1.128169  0.5340585 -0.7316554E-01 0.7129961 
1 1 1 5  2  -45 o 3.281337  0.3551454 12.62915       2.089430  14.04198       2.620816  10.16487       3.461285  3.644407  0.3595668 2.918268  0.6125558 0.7261391      0.7102907 
1 1 1 5  2  -44 o 1.878825  0.3969339 4.199398       1.722263  5.491735       2.166138  1.978424       2.839684  2.206814  0.5020928 1.550836  0.6149218 0.6559778      0.7938678 
1 1 1 5  2  -43 o 3.594406  0.2491509 13.39128       1.788703  13.95863       2.613554  12.89139       2.453263  3.664235  0.3566302 3.524576  0.3480225 0.1396592      0.4983019 
1 1 1 5  2  -42 o 1.521611  0.3828263 2.197200       1.485349  3.056041       2.190349  1.465991       2.021051  1.686956  0.5579617 1.356266  0.5243115 0.3306903      0.7656526 
1 1 1 5  2  -41 o 6.070412  0.1831644 37.59336       2.222728  38.89748       3.201748  36.38015       3.088152  6.171768  0.2593866 5.969056  0.2586801 0.2027121      0.3663288 
1 1 1 5  2  -40 o 3.577331  0.2221583 13.55842       1.534529  11.83485       2.412566  14.72951       1.988653  3.363326  0.3586578 3.791337  0.2622628 -0.4280105     0.4443165 
1 1 1 5  2  -39 o 2.875970  0.2551208 8.636196       1.458667  9.071859       2.205846  8.297647       1.944512  2.934326  0.3758693 2.817614  0.3450635 0.1167116      0.5102417 
1 1 1 5  2  -38 o 1.541041  0.3494744 2.560400       1.270453  1.529317       1.933415  3.343915       1.685396  1.346699  0.5148082 1.735383  0.4727599 -0.3886836     0.6989489 
1 1 1 5  2  -37 o 2.801103  0.2305742 8.193195       1.267470  9.697762       1.762313  6.581035       1.824238  3.080598  0.2860343 2.521607  0.3617212 0.5589902      0.4611484 
1 1 1 5  2  -36 o 2.593557  0.2700205 6.928165       1.373238  6.926363       2.162984  6.929381       1.777401  2.585744  0.4182518 2.601370  0.3416280 -0.1562572E-01 0.5400409 
1 1 1 5  2  -35 o 1.000531  0.2985267 0.1459844      1.025553  0.3349600      1.418586  -0.6091919E-01 1.484351  1.024186  0.4240072 0.9768763 0.4203459 0.4730982E-01  0.5970535 
1 1 1 5  2  -34 o 1.223984  0.3105758 1.217662       1.015325  1.989866       1.407561  0.3800168      1.465992  1.399937  0.4461230 1.048032  0.4322078 0.3519044      0.6211516 
1 1 1 5  2  -33 o 1.294233  0.2948122 0.1810725      1.150990  3.754828       1.790352  -2.336466      1.502672  1.870891  0.4770178 0.7175758 0.3465703 1.153315       0.5896244 
1 1 1 5  2  -32 o 9.633963  0.1396065 93.39296       2.689924  93.46442       3.802649  93.32139       3.805608  9.637697  0.1972799 9.630227  0.1975866 0.7470131E-02  0.2792129 
1 1 1 5  2  -31 o 1.725282  0.2948157 3.005224       1.131214  5.164381       1.647305  1.078437       1.556141  2.245143  0.3668597 1.205420  0.4616048 1.039724       0.5896313 
1 1 1 5  2  -30 o 1.460286  0.3674323 1.998186       1.366807  1.456673       1.947799  2.523502       1.918450  1.353384  0.5168734 1.567187  0.5223675 -0.2138023     0.7348646 
1 1 1 5  2  -29 o 1.409077  0.3376141 2.028533       1.113645  2.144028       1.394020  1.824805       1.851448  1.420665  0.4428225 1.397490  0.5097463 0.2317524E-01  0.6752282 
1 1 1 5  2  -28 o 5.494021  0.2027369 30.45071       2.024020  29.72788       2.393799  32.26338       3.790771  5.410109  0.2212339 5.577933  0.3398007 -0.1678243     0.4054737 
1 1 1 5  2  -27 o 4.450968  0.2042780 20.30214       1.817254  19.50251       2.573518  21.09740       2.566467  4.361239  0.2950444 4.540697  0.2826072 -0.1794581     0.4085560 
1 1 1 5  2  -26 o 1.227889  0.3046634 1.304257       0.9845977 0.3777042      1.427398  2.145270       1.359915  1.028465  0.4255131 1.427314  0.4361396 -0.3988490     0.6093268 
1 1 1 5  2  -25 o 7.670442  0.1394149 59.25175       2.138705  59.66011       3.036056  58.84951       3.013243  7.696656  0.1972321 7.644228  0.1970927 0.5242777E-01  0.2788298 
1 1 1 5  2  -24 o 12.54292  0.1426130 158.2316       3.577554  158.3610       5.066603  158.1029       5.052280  12.54796  0.2018896 12.53788  0.2014807 0.1008129E-01  0.2852260 
1 1 1 5  2  -23 o 6.090843  0.1744018 37.17010       2.119255  34.75275       2.877657  40.03497       3.132722  5.875767  0.2448750 6.305920  0.2483953 -0.4301529     0.3488037 
1 1 1 5  2  -22 o 2.268373  0.2801674 5.186392       1.233349  4.436778       1.615836  6.232731       1.909038  2.056495  0.4072681 2.480250  0.3848478 -0.4237552     0.5603349 
1 1 1 5  2  -21 o 10.10135  0.2034067 102.7759       3.989494  102.2593       6.459540  103.0944       5.072579  10.07318  0.3206305 10.12952  0.2503861 -0.5633163E-01 0.4068134 
1 1 1 5  2  -20 o 9.553814  0.2042800 92.70593       3.781720  87.80798       6.073172  95.80785       4.833077  9.338762  0.3251593 9.768865  0.2473715 -0.4301023     0.4085600 
1 1 1 5  2  -19 o 9.726862  0.1824349 92.95763       3.204059  99.65553       6.099666  90.40527       3.765375  9.956182  0.3063255 9.497542  0.1982289 0.4586401      0.3648699 
1 1 1 5  2  -18 o 0.9408013 0.2711348 0.3048214      0.7495847 0.5740569      1.356795  0.1865450      0.8992846 1.062469  0.4238587 0.8191340 0.3382308 0.2433347      0.5422695 
1 1 1 5  2  -17 o 4.451304  0.1638754 19.90038       1.440244  19.64651       2.214025  20.08662       1.896309  4.425692  0.2501332 4.476916  0.2117874 -0.5122423E-01 0.3277507 
1 1 1 5  2  -16 o 6.756970  0.1381257 45.73940       1.865754  43.92885       2.627423  47.58103       2.649869  6.621894  0.1983891 6.892046  0.1922411 -0.2701521     0.2762514 
1 1 1 5  2  -15 f 5.041165  0.1664684 25.50895       1.625397  25.33814       2.648013  25.61221       2.058903  5.026067  0.2634279 5.056262  0.2035993 -0.3019524E-01 0.3329368 
1 1 1 5  2  -14 o 1.928454  0.3130998 2.936174       1.009285  6.051608       2.309149  2.200450       1.122148  2.404197  0.4966677 1.452710  0.3813754 0.9514869      0.6261997 
1 1 1 5  2  -13 o 6.840766  0.2108257 46.70728       2.651495  47.62784       4.836555  46.31172       3.170377  6.883854  0.3512971 6.797678  0.2331956 0.8617592E-01  0.4216513 
1 1 1 5  2  -12 o 14.41585  0.1661046 208.7007       4.704070  205.9889       7.354985  210.5778       6.119290  14.33337  0.2565686 14.49833  0.2110343 -0.1649618     0.3322091 
1 1 1 5  2  -11 o 7.384963  0.1901962 55.30694       2.693352  52.46899       4.438122  56.96146       3.388704  7.230142  0.3069180 7.539784  0.2247216 -0.3096418     0.3803925 
1 1 1 5  2  -10 o 1.969002  0.2771384 4.020970       1.058379  3.672524       1.609991  4.286149       1.404511  1.872319  0.4377764 2.065685  0.3399625 -0.1933659     0.5542767 
1 1 1 5  2  -9  o 11.76064  0.2422026 137.9123       5.632927  145.5307       8.736376  132.4917       7.369286  12.03334  0.3630071 11.48794  0.3207401 0.5454016      0.4844052 
1 1 1 5  2  -8  o 18.07787  0.3657794 328.4690       13.22502  0.000000       0.000000  328.4690       13.22502  ?         ?         18.07787  0.3657794 ?              ?         
1 1 1 5  2  -7  f 11.34938  0.3138003 129.2853       7.122879  0.000000       0.000000  129.2853       7.122879  ?         ?         11.34938  0.3138003 ?              ?         
1 1 1 5  2  -6  o 1.829045  0.3953680 3.493955       1.404129  0.000000       0.000000  3.493955       1.404129  ?         ?         1.829045  0.3953680 ?              ?         
1 1 1 5  2  -5  o 9.007916  0.3003449 81.41467       5.410964  0.000000       0.000000  81.41467       5.410964  ?         ?         9.007916  0.3003449 ?              ?         
1 1 1 5  2  -4  o 11.47599  0.3139786 132.1793       7.206433  0.000000       0.000000  132.1793       7.206433  ?         ?         11.47599  0.3139786 ?              ?         
1 1 1 5  2  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  2  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  2  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  2  0   o 10.81826  0.3592634 117.5903       7.773211  0.000000       0.000000  117.5903       7.773211  ?         ?         10.81826  0.3592634 ?              ?         
1 1 1 5  2  1   o 12.09859  0.3644238 147.0912       8.818027  0.000000       0.000000  147.0912       8.818027  ?         ?         12.09859  0.3644238 ?              ?         
1 1 1 5  2  2   o 1.081796  0.4347385 0.5401716      1.438567  0.000000       0.000000  0.5401716      1.438567  ?         ?         1.081796  0.4347385 ?              ?         
1 1 1 5  2  3   o 11.32754  0.3531975 128.9047       8.001718  0.000000       0.000000  128.9047       8.001718  ?         ?         11.32754  0.3531975 ?              ?         
1 1 1 5  2  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  2  5   o 13.98195  0.2676790 196.0156       7.485348  196.0156       7.485348  0.000000       0.000000  13.98195  0.2676790 ?         ?         ?              ?         
1 1 1 5  2  6   o 4.066050  0.2262391 16.65232       1.769347  16.80493       2.222461  16.38819       2.923876  4.093748  0.2714457 4.038351  0.3620136 0.5539656E-01  0.4524783 
1 1 1 5  2  7   o 10.09555  0.2098083 101.8568       4.066302  100.8441       5.070529  103.6818       6.806739  10.03008  0.2527663 10.16102  0.3349437 -0.1309423     0.4196166 
1 1 1 5  2  8   o 10.87771  0.2102833 118.0838       4.386357  116.5093       5.457481  120.9569       7.372151  10.78085  0.2531100 10.97457  0.3358743 -0.1937218     0.4205666 
1 1 1 5  2  9   o 5.683752  0.2099862 32.87841       2.278913  34.06945       2.857714  30.79790       3.776962  5.830215  0.2450780 5.537289  0.3410479 0.2929263      0.4199725 
1 1 1 5  2  10  o 1.594307  0.3486157 2.146628       1.181973  3.866742       2.129226  1.380466       1.421031  1.927068  0.5340022 1.261546  0.4483005 0.6655229      0.6972315 
1 1 1 5  2  11  o 12.50162  0.2246781 157.6785       5.238154  154.7731       9.221023  159.0627       6.364841  12.40707  0.3716035 12.59618  0.2526498 -0.1891022     0.4493562 
1 1 1 5  2  12  o 10.25389  0.2161406 104.8335       4.142666  107.5134       7.340949  103.5813       5.018044  10.34273  0.3548844 10.16506  0.2468282 0.1776752      0.4322813 
1 1 1 5  2  13  o 17.25039  0.2391382 296.6879       7.748636  305.6271       13.61518  292.4055       9.423625  17.42762  0.3906208 17.07316  0.2759777 0.3544617      0.4782764 
1 1 1 5  2  14  o 2.202034  0.2695980 4.944073       1.163961  4.802950       1.606385  5.100065       1.688890  2.152442  0.3874000 2.251625  0.3750382 -0.9918213E-01 0.5391961 
1 1 1 5  2  15  o 6.077048  0.1770471 37.01004       2.145437  33.24752       2.987030  41.01946       3.083481  5.757587  0.2593994 6.396510  0.2410284 -0.6389227     0.3540943 
1 1 1 5  2  16  o 9.029985  0.1725941 81.76140       3.116760  80.25000       4.393778  83.29220       4.421886  8.945840  0.2455766 9.114132  0.2425840 -0.1682920     0.3451882 
1 1 1 5  2  17  o 1.582038  0.3448817 2.468508       0.9919208 2.093232       2.501965  2.538493       1.080461  1.606281  0.5915546 1.557796  0.3547347 0.4848444E-01  0.6897634 
1 1 1 5  2  18  o 1.936067  0.3312641 3.739505       1.016476  3.885858       2.542535  3.711664       1.108954  1.949736  0.5964494 1.922398  0.2884299 0.2733874E-01  0.6625282 
1 1 1 5  2  19  o 7.740448  0.2036411 59.55031       2.993507  62.24985       5.162076  58.18251       3.674436  7.865767  0.3281356 7.615129  0.2412589 0.2506375      0.4072822 
1 1 1 5  2  20  o 12.31154  0.2133363 152.7235       4.962392  151.6683       8.540416  153.2614       6.097284  12.26746  0.3480922 12.35561  0.2467415 -0.8814716E-01 0.4266726 
1 1 1 5  2  21  o 2.226397  0.3419655 5.621750       1.126980  5.870899       1.225602  4.257879       2.867522  2.417116  0.2535257 2.035678  0.6352057 0.3814378      0.6839309 
1 1 1 5  2  22  o 2.621691  0.1859040 6.912621       0.9680252 6.890711       1.294269  6.940437       1.458362  2.617908  0.2471954 2.625474  0.2777331 -0.7566690E-02 0.3718081 
1 1 1 5  2  23  o 6.406991  0.1388024 41.27416       1.776412  42.93726       2.488057  39.54483       2.537113  6.539628  0.1902293 6.274353  0.2021812 0.2652750      0.2776048 
1 1 1 5  2  24  o 4.765719  0.1484034 22.86364       1.413873  23.34438       1.984949  22.36851       2.014413  4.817131  0.2060302 4.714308  0.2136488 0.1028228      0.2968068 
1 1 1 5  2  25  o 14.46910  0.1640248 210.5289       4.639148  215.5861       7.426774  207.2931       5.940746  14.59669  0.2543993 14.34151  0.2071172 0.2551794      0.3280496 
1 1 1 5  2  26  o 3.013453  0.2493324 9.347302       1.501714  9.025566       2.132951  9.663543       2.114655  2.960153  0.3602771 3.066754  0.3447709 -0.1066005     0.4986648 
1 1 1 5  2  27  o 2.971690  0.2268535 9.136396       1.292104  8.943934       2.143860  9.246190       1.619243  2.934172  0.3653261 3.009208  0.2690480 -0.7503533E-01 0.4537069 
1 1 1 5  2  28  o 11.25938  0.1563112 128.6151       3.435763  129.4107       5.495296  128.1045       4.402287  11.26916  0.2438202 11.24960  0.1956641 0.1955700E-01  0.3126223 
1 1 1 5  2  29  o 11.49635  0.1732094 134.5304       3.982375  134.7249       5.660320  134.3397       5.603959  11.50370  0.2460218 11.48900  0.2438836 0.1469421E-01  0.3464187 
1 1 1 5  2  30  o 2.084923  0.3280665 4.825774       1.372759  6.183164       1.856778  3.189372       2.038697  2.446150  0.3795307 1.723695  0.5352262 0.7224556      0.6561331 
1 1 1 5  2  31  o 1.518293  0.3727133 2.215781       1.401179  2.717935       1.918049  1.641129       2.051841  1.620745  0.5212297 1.415842  0.5328982 0.2049036      0.7454267 
1 1 1 5  2  32  o 7.236786  0.1777771 52.90909       2.572669  53.78315       3.629898  52.02689       3.646766  7.297628  0.2487040 7.175945  0.2540966 0.1216831      0.3555541 
1 1 1 5  2  33  o 3.345930  0.2183712 11.04424       1.371685  10.49151       1.655182  12.25617       2.450924  3.223208  0.2567600 3.468652  0.3532962 -0.2454443     0.4367424 
1 1 1 5  2  34  o 1.072074  0.3174682 -0.9123082E-01 1.053915  -0.5970167     1.239933  1.225385       2.000527  0.8081596 0.3640561 1.335989  0.5201994 -0.5278295     0.6349365 
1 1 1 5  2  35  o 1.170514  0.3172743 0.9088464      1.107427  1.708183       1.341152  -0.8040891     1.963287  1.315409  0.4366767 1.025619  0.4603970 0.2897903      0.6345486 
1 1 1 5  2  36  o 8.419666  0.1391370 71.46793       2.342528  72.57609       3.299564  70.34175       3.326267  8.486279  0.1944059 8.353053  0.1991048 0.1332254      0.2782739 
1 1 1 5  2  37  o 8.581556  0.1382064 74.38664       2.371803  72.88879       3.336009  75.91771       3.372766  8.493797  0.1963791 8.669315  0.1945232 -0.1755180     0.2764128 
1 1 1 5  2  38  o 1.261982  0.3429762 1.285709       1.216232  1.251966       1.673995  1.323436       1.770046  1.245786  0.4783600 1.278177  0.4916323 -0.3239143E-01 0.6859523 
1 1 1 5  2  39  o 3.894846  0.2125331 15.70993       1.652855  16.16365       2.296100  15.22194       2.381201  3.957716  0.2900790 3.831976  0.3107015 0.1257398      0.4250661 
1 1 1 5  2  40  o 4.503164  0.2031744 20.88098       1.829061  20.10314       2.576656  21.67105       2.596826  4.416640  0.2916987 4.589689  0.2828979 -0.1730490     0.4063488 
1 1 1 5  2  41  o 3.206188  0.2586734 10.75399       1.651356  9.878119       2.372838  11.57665       2.299624  3.071648  0.3862484 3.340729  0.3441800 -0.2690816     0.5173468 
1 1 1 5  2  42  o 2.072990  0.3071157 4.732476       1.255732  6.032593       1.743160  3.329968       1.810501  2.409455  0.3617332 1.736526  0.4964165 0.6729293      0.6142314 
1 1 1 5  2  43  o 0.9954839 0.3044275 -0.1254997     1.131526  -0.7307811     1.618599  0.4530490      1.582453  0.9132807 0.4132561 1.077687  0.4471284 -0.1644065     0.6088551 
1 1 1 5  2  44  o 4.285938  0.1740221 18.77373       1.491339  18.79158       2.087138  18.75511       2.131713  4.289062  0.2433094 4.282815  0.2488682 0.6247044E-02  0.3480443 
1 1 1 5  2  45  o 2.806326  0.3248511 8.929629       1.702891  12.01317       2.411696  5.863653       2.404820  3.371850  0.3576221 2.240801  0.5424199 1.131049       0.6497022 
1 1 1 5  2  46  o 1.190487  0.3457503 0.5293962      1.393559  -0.7580565     1.949540  1.874550       1.992749  0.9906006 0.4503319 1.390373  0.5247612 -0.3997729     0.6915007 
1 1 1 5  2  47  o 2.385237  0.3387700 6.889552       1.672940  11.26360       2.339747  2.314361       2.392938  3.254661  0.3594456 1.515813  0.5743337 1.738848       0.6775399 
1 1 1 5  2  48  o 4.178927  0.2098048 18.11513       1.711567  18.36914       2.738838  17.95237       2.192390  4.185594  0.3271744 4.172260  0.2627341 0.1333427E-01  0.4196097 
1 1 1 5  2  49  o 3.480966  0.2396865 12.55278       1.645873  13.98452       2.595525  11.58988       2.128554  3.634768  0.3570413 3.327164  0.3198750 0.3076038      0.4793731 
1 1 1 5  2  50  o 1.045672  0.3214635 0.5904029E-01  1.254335  -0.1395565     1.748463  0.2696284      1.800476  1.010072  0.4449889 1.081271  0.4640475 -0.7119858E-01 0.6429271 
1 1 1 5  2  51  o 2.415308  0.3476207 6.575183       1.569716  8.093077       2.653372  5.757920       1.946967  2.597742  0.5286887 2.232874  0.4514963 0.3648677      0.6952415 
1 1 1 5  2  52  o 1.726074  0.3673973 3.799269       1.530286  1.566440       2.417624  5.291872       1.976666  1.350418  0.5557525 2.101729  0.4806893 -0.7513114     0.7347946 
1 1 1 5  2  53  o 1.311636  0.3662371 1.105227       1.422686  3.261653       2.405928  -0.5421843E-01 1.764171  1.620783  0.5825361 1.002489  0.4440383 0.6182948      0.7324741 
1 1 1 5  2  54  o 1.460342  0.3493197 0.9407977      1.546218  -2.225267      2.006954  5.564538       2.425349  0.8466641 0.4067842 2.074020  0.5679997 -1.227356      0.6986394 
1 1 1 5  2  55  o 3.256007  0.2374735 11.59937       1.540299  10.46609       2.171346  12.74730       2.185346  3.081815  0.3522836 3.430199  0.3185450 -0.3483841     0.4749470 
1 1 1 5  2  56  o 1.222884  0.3564724 1.249549       1.423322  1.733646       1.994187  0.7468634      2.032113  1.296563  0.5149267 1.149205  0.4930932 0.1473583      0.7129449 
1 1 1 5  2  57  o 5.029543  0.1900156 26.97651       1.910644  26.20261       2.658308  27.80354       2.748043  4.955580  0.2682136 5.103506  0.2692308 -0.1479263     0.3800313 
1 1 1 5  2  58  o 1.899984  0.3835126 5.251306       1.669456  6.480693       2.061400  2.908122       2.845910  2.291932  0.4655920 1.508036  0.6095505 0.7838961      0.7670252 
1 1 1 5  2  59  o 2.256296  0.4099614 6.929176       1.822907  5.944177       2.314144  8.539757       2.959128  2.080116  0.5484399 2.432476  0.6094974 -0.3523600     0.8199228 
1 1 1 5  2  60  o 3.100706  0.3169772 12.28325       1.810870  12.96535       2.306491  11.18714       2.923848  3.350547  0.3441962 2.850866  0.5323787 0.4996812      0.6339543 
1 1 1 5  2  61  o 2.588291  0.3132188 8.602389       1.578925  8.434436       2.310710  8.749494       2.162522  2.514715  0.4768881 2.661866  0.4062041 -0.1471512     0.6264375 
1 1 1 5  3  -60 o 1.354109  0.3753612 2.425239       1.569076  0.9824619      2.207405  3.898759       2.230799  1.126968  0.4980570 1.581250  0.5617146 -0.4542823     0.7507223 
1 1 1 5  3  -59 o 3.643599  0.2340966 15.15419       1.700352  14.48849       2.459468  15.76370       2.353363  3.544971  0.3468954 3.742227  0.3144335 -0.1972566     0.4681931 
1 1 1 5  3  -58 f 1.274380  0.3750268 1.619298       1.624816  2.320499       2.005302  0.2790309      2.772389  1.368976  0.5240607 1.179784  0.5366012 0.1891921      0.7500536 
1 1 1 5  3  -57 o 1.300258  0.3644692 1.489381       1.613540  3.219091       2.071284  -1.180512      2.573356  1.563830  0.5423580 1.036685  0.4870307 0.5271446      0.7289383 
1 1 1 5  3  -56 o 4.610085  0.2296991 23.88874       2.028846  26.01791       2.617117  20.68208       3.211776  4.942945  0.2647326 4.277226  0.3754508 0.6657190      0.4593982 
1 1 1 5  3  -55 o 1.292887  0.3818358 1.108086       1.607100  0.1532994      2.004463  2.826425       2.689053  1.067185  0.4729739 1.518589  0.5995749 -0.4514045     0.7636716 
1 1 1 5  3  -54 o 1.202722  0.3494865 1.115030       1.348935  0.6847625      1.817604  1.642586       2.012633  1.110646  0.4711321 1.294797  0.5163311 -0.1841509     0.6989729 
1 1 1 5  3  -53 o 3.262643  0.2403180 11.70317       1.541966  13.70419       2.154920  9.603576       2.207364  3.580199  0.3009498 2.945088  0.3747535 0.6351111      0.4806360 
1 1 1 5  3  -52 o 2.770470  0.2692414 8.489480       1.490873  8.915651       2.137787  8.085952       2.080218  2.841300  0.3761988 2.699640  0.3852768 0.1416593      0.5384828 
1 1 1 5  3  -51 o 2.569709  0.2986482 7.550188       1.482762  8.028172       2.012652  6.982810       2.192794  2.703979  0.3721650 2.435440  0.4671791 0.2685387      0.5972965 
1 1 1 5  3  -50 o 1.024653  0.3436332 -1.690510      1.724719  -3.443527      3.386399  -1.076522      2.004125  1.090429  0.5250392 0.9588768 0.4434738 0.1315524      0.6872665 
1 1 1 5  3  -49 o 1.358149  0.3830478 1.406853       1.686764  -2.394916      3.431637  2.617998       1.936897  1.183777  0.5580767 1.532521  0.5248361 -0.3487442     0.7660956 
1 1 1 5  3  -48 o 1.236207  0.3772882 0.4270619      1.666942  -2.353522      3.407993  1.301513       1.911166  1.192424  0.5602853 1.279989  0.5054363 -0.8756542E-01 0.7545764 
1 1 1 5  3  -47 f 1.503013  0.3784215 2.100251       1.423973  3.578464       2.338291  1.228899       1.795259  1.759079  0.5762416 1.246947  0.4906699 0.5121328      0.7568430 
1 1 1 5  3  -46 o 1.324212  0.3614128 1.574653       1.344969  1.772185       1.717015  1.260990       2.163649  1.336714  0.4903870 1.311711  0.5310342 0.2500319E-01  0.7228256 
1 1 1 5  3  -45 o 1.592010  0.3780372 2.906032       1.573681  4.128304       1.926992  0.4587032      2.726730  1.882096  0.5024958 1.301924  0.5649306 0.5801721      0.7560745 
1 1 1 5  3  -44 o 1.821565  0.4038366 3.836299       1.581008  3.825576       1.927150  3.858373       2.764923  1.821299  0.5092216 1.821830  0.6269206 -0.5308390E-03 0.8076733 
1 1 1 5  3  -43 o 4.965946  0.1845337 25.33032       1.825563  25.91143       2.492423  24.65776       2.681395  5.033609  0.2475781 4.898284  0.2737075 0.1353250      0.3690674 
1 1 1 5  3  -42 o 1.762978  0.2858798 2.573774       1.388315  -1.665698      1.924514  7.173820       2.004686  0.9075423 0.4246988 2.618415  0.3828053 -1.710872      0.5717595 
1 1 1 5  3  -41 o 6.714748  0.1691688 46.20885       2.235889  48.07990       2.950299  43.68425       3.427035  6.886870  0.2141974 6.542627  0.2619005 0.3442430      0.3383377 
1 1 1 5  3  -40 o 9.492682  0.2042933 93.56353       3.374908  94.80365       3.926437  90.05589       6.603509  9.675212  0.2029122 9.310152  0.3546402 0.3650599      0.4085867 
1 1 1 5  3  -39 o 2.774465  0.3818576 9.705110       1.916066  11.81170       2.363281  5.663935       3.273247  3.365360  0.3511185 2.183569  0.6782159 1.181791       0.7637152 
1 1 1 5  3  -38 o 2.439755  0.4069725 6.241904       1.870089  9.477480       3.338898  4.762941       2.257387  2.846318  0.6051609 2.033193  0.5443223 0.8131249      0.8139450 
1 1 1 5  3  -37 o 5.364725  0.2558694 30.50778       2.561210  28.87294       4.434390  31.32618       3.137451  5.210222  0.4255471 5.519228  0.2842291 -0.3090067     0.5117387 
1 1 1 5  3  -36 o 5.606788  0.2011086 32.09880       2.237375  26.95527       3.082389  37.82652       3.252730  5.125518  0.3006905 6.088058  0.2671402 -0.9625397     0.4022172 
1 1 1 5  3  -35 o 2.565210  0.3266166 6.970094       1.616409  9.076473       2.385767  5.182724       2.197693  2.958523  0.4032023 2.171897  0.5139469 0.7866263      0.6532331 
1 1 1 5  3  -34 o 1.420180  0.3614732 1.768107       1.262439  2.113362       2.142625  1.584512       1.562451  1.521810  0.5493908 1.318551  0.4699163 0.2032589      0.7229465 
1 1 1 5  3  -33 o 2.082839  0.3276157 4.796818       1.293005  3.799083       2.236608  5.297658       1.584645  1.885216  0.5555305 2.280462  0.3474395 -0.3952463     0.6552315 
1 1 1 5  3  -32 o 12.21169  0.1608206 149.8693       3.846465  152.2724       6.112009  148.2934       4.949520  12.28333  0.2487927 12.14004  0.2038511 0.1432981      0.3216413 
1 1 1 5  3  -31 o 1.361449  0.3198079 1.398645       1.264520  3.303971       1.631127  -1.471299      2.001889  1.757334  0.4590587 0.9655635 0.4453914 0.7917703      0.6396158 
1 1 1 5  3  -30 o 1.669109  0.3622600 2.722003       1.449691  0.9418797      2.044668  4.521429       2.055723  1.294071  0.5189100 2.044147  0.5056298 -0.7500761     0.7245199 
1 1 1 5  3  -29 o 2.973794  0.2364787 8.784774       1.372048  7.972075       1.728275  10.17004       2.256396  2.797625  0.3088825 3.149962  0.3581623 -0.3523371     0.4729574 
1 1 1 5  3  -28 o 4.215811  0.1943256 18.33848       1.607124  19.51546       2.121679  16.75408       2.461661  4.385388  0.2419032 4.046233  0.3041917 0.3391557      0.3886512 
1 1 1 5  3  -27 o 3.255883  0.1976974 10.82321       1.282077  12.26348       1.865001  9.532724       1.765362  3.463419  0.2692428 3.048346  0.2895606 0.4150732      0.3953947 
1 1 1 5  3  -26 o 0.7669353 0.2614631 -1.880268      1.059694  -2.680455      2.026103  -1.578951      1.243305  0.8521345 0.4092282 0.6817362 0.3255521 0.1703984      0.5229263 
1 1 1 5  3  -25 o 4.558772  0.1623680 21.16479       1.471678  18.52037       2.077855  23.82666       2.084695  4.267889  0.2434289 4.849654  0.2149323 -0.5817652     0.3247361 
1 1 1 5  3  -24 o 9.051363  0.1407560 82.66369       2.547758  81.04761       3.597587  84.28967       3.608588  8.961941  0.2007147 9.140786  0.1973893 -0.1788454     0.2815119 
1 1 1 5  3  -23 o 3.480995  0.1731119 12.24241       1.204486  12.49186       1.739726  12.01276       1.669259  3.514610  0.2474992 3.447381  0.2421054 0.6722879E-01  0.3462237 
1 1 1 5  3  -22 o 1.333859  0.2682908 1.780796       0.9612660 -0.9925959     1.610231  3.316441       1.198197  0.8917869 0.4068999 1.775931  0.3497889 -0.8841440     0.5365816 
1 1 1 5  3  -21 o 4.453346  0.1994031 20.10595       1.764831  20.95594       2.397794  19.10116       2.607007  4.559204  0.2629619 4.347489  0.2998290 0.2117143      0.3988062 
1 1 1 5  3  -20 o 14.55129  0.1861684 212.9495       5.412903  209.2852       7.469337  217.0022       7.855235  14.42111  0.2589723 14.68148  0.2675219 -0.2603683     0.3723367 
1 1 1 5  3  -19 o 6.255484  0.2091651 39.07561       2.587109  41.56602       4.019915  37.31483       3.380142  6.421517  0.3130035 6.089450  0.2775408 0.3320665      0.4183302 
1 1 1 5  3  -18 o 2.131140  0.2835634 4.288325       1.077529  5.975418       2.050726  3.644906       1.266441  2.390947  0.4452356 1.871334  0.3512806 0.5196137      0.5671268 
1 1 1 5  3  -17 o 9.871954  0.1542617 97.38881       3.005417  99.86297       4.670333  95.64008       3.926412  9.976415  0.2340687 9.767493  0.2009939 0.2089214      0.3085234 
1 1 1 5  3  -16 o 6.321088  0.1717936 40.06227       2.170670  39.36154       3.011139  40.82038       3.132010  6.263800  0.2403604 6.378376  0.2455178 -0.1145763     0.3435871 
1 1 1 5  3  -15 o 5.010341  0.1596732 25.11020       1.586563  25.61944       2.415972  24.72406       2.103765  5.054108  0.2390107 4.966575  0.2117924 0.8753300E-01  0.3193464 
1 1 1 5  3  -14 o 2.273841  0.2398528 5.113701       1.050329  6.578079       1.642848  4.101339       1.365963  2.558307  0.3210812 1.989376  0.3564046 0.5689311      0.4797055 
1 1 1 5  3  -13 o 5.579286  0.1668569 31.06673       1.803326  31.77912       2.958168  30.64543       2.274910  5.628211  0.2627982 5.530361  0.2056746 0.9784985E-01  0.3337139 
1 1 1 5  3  -12 o 8.659750  0.2214757 79.17144       3.124873  68.68330       6.559864  82.25002       3.554026  8.258183  0.3971736 9.061316  0.1961098 -0.8031340     0.4429514 
1 1 1 5  3  -11 f 0.9987081 0.2804139 0.4657722      0.8426296 0.1310185      1.143856  0.8629819      1.246002  0.9021078 0.3776990 1.095308  0.4145738 -0.1932005     0.5608279 
1 1 1 5  3  -10 f 1.623604  0.3002217 2.748926       0.9898012 2.396815       1.389729  3.111422       1.410073  1.523729  0.4346935 1.723479  0.4142147 -0.1997499     0.6004434 
1 1 1 5  3  -9  o 14.93330  0.2162787 224.3553       6.220110  225.6987       7.819965  222.0414       10.26308  15.00218  0.2606275 14.86441  0.3452233 0.1377735      0.4325573 
1 1 1 5  3  -8  o 15.51198  0.2494183 241.7261       7.735576  250.1434       11.06593  233.6820       10.81780  15.77639  0.3507117 15.24758  0.3547384 0.5288162      0.4988366 
1 1 1 5  3  -7  o 1.492015  0.4420663 2.274498       1.413016  0.000000       0.000000  2.274498       1.413016  ?         ?         1.492015  0.4420663 ?              ?         
1 1 1 5  3  -6  o 3.155570  0.3392801 10.00320       2.141244  0.000000       0.000000  10.00320       2.141244  ?         ?         3.155570  0.3392801 ?              ?         
1 1 1 5  3  -5  o 13.07585  0.3351831 171.7355       8.765610  0.000000       0.000000  171.7355       8.765610  ?         ?         13.07585  0.3351831 ?              ?         
1 1 1 5  3  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  3  -3  o 8.530016  0.3095889 73.03270       5.281597  0.000000       0.000000  73.03270       5.281597  ?         ?         8.530016  0.3095889 ?              ?         
1 1 1 5  3  -2  o 2.542695  0.2661742 6.483043       1.353599  0.000000       0.000000  6.483043       1.353599  ?         ?         2.542695  0.2661742 ?              ?         
1 1 1 5  3  -1  o 4.978176  0.3599971 24.90641       3.584258  0.000000       0.000000  24.90641       3.584258  ?         ?         4.978176  0.3599971 ?              ?         
1 1 1 5  3  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  3  1   o 6.394618  0.3447913 41.07909       4.409616  0.000000       0.000000  41.07909       4.409616  ?         ?         6.394618  0.3447913 ?              ?         
1 1 1 5  3  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  3  3   o 12.77673  0.3610027 164.0732       9.224868  0.000000       0.000000  164.0732       9.224868  ?         ?         12.77673  0.3610027 ?              ?         
1 1 1 5  3  4   o 10.61922  0.3563465 113.3279       7.568246  113.3279       7.568246  0.000000       0.000000  10.61922  0.3563465 ?         ?         ?              ?         
1 1 1 5  3  5   o 10.07065  0.2437305 101.8377       4.906293  103.4636       7.079127  100.3348       6.806022  10.14739  0.3488151 9.993903  0.3405087 0.1534882      0.4874609 
1 1 1 5  3  6   o 0.9994771 0.3015589 -0.3100840E-01 1.062526  -0.6647068E-01 1.551354  0.3247545E-03  1.458242  1.009552  0.4319387 0.9894019 0.4209274 0.2015042E-01  0.6031177 
1 1 1 5  3  7   o 7.920238  0.2053728 62.51842       3.139289  61.35961       3.934639  64.54823       5.207471  7.823287  0.2514697 8.017189  0.3247691 -0.1939025     0.4107457 
1 1 1 5  3  8   o 12.13950  0.2294379 148.6348       5.169919  146.2821       9.186366  149.7254       6.254396  12.05908  0.3808900 12.21992  0.2559098 -0.1608419     0.4588758 
1 1 1 5  3  9   o 6.868542  0.2502016 47.58897       3.403564  46.14678       5.143329  48.71252       4.539718  6.772952  0.3796962 6.964131  0.3259357 -0.1911798     0.5004032 
1 1 1 5  3  10  o 1.786551  0.3685213 3.270813       1.316829  3.084544       2.465252  3.345178       1.557666  1.786551  0.5919909 1.786552  0.4390656 -0.1311302E-05 0.7370426 
1 1 1 5  3  11  o 17.22001  0.2458789 298.7748       7.881995  296.1719       13.95426  299.9944       9.551655  17.14824  0.4068715 17.29178  0.2761906 -0.1435471     0.4917577 
1 1 1 5  3  12  o 15.88546  0.2393828 254.4030       7.075000  251.5924       12.53141  255.7181       8.571835  15.80569  0.3964208 15.96523  0.2684531 -0.1595430     0.4787657 
1 1 1 5  3  13  o 9.156281  0.1744500 84.05012       3.193881  81.54823       4.477143  86.64272       4.557591  9.017415  0.2482498 9.295147  0.2451597 -0.2777319     0.3489000 
1 1 1 5  3  14  o 2.812947  0.2684879 8.417096       1.266783  7.386399       2.438678  8.797990       1.482488  2.664307  0.4750788 2.961587  0.2502860 -0.2972803     0.5369757 
1 1 1 5  3  15  o 3.184641  0.2553769 9.821651       1.370094  10.94132       2.924510  9.506802       1.550809  3.291017  0.4443171 3.078266  0.2518965 0.2127507      0.5107539 
1 1 1 5  3  16  o 3.623176  0.2220583 10.97594       1.385914  17.97225       3.058715  9.168505       1.554660  4.223964  0.3620668 3.022387  0.2571907 1.201577       0.4441165 
1 1 1 5  3  17  o 4.283235  0.2157305 18.02905       1.616025  19.32554       3.235794  17.59822       1.865306  4.377802  0.3695683 4.188666  0.2226611 0.1891360      0.4314611 
1 1 1 5  3  18  f 1.782659  0.4256015 2.048070       1.808644  0.5006276      2.173336  5.533815       3.261876  1.272379  0.5256296 2.292939  0.6695224 -1.020560      0.8512031 
1 1 1 5  3  19  o 6.817395  0.2160081 44.96040       2.355102  43.77404       2.617446  50.00449       5.397117  6.605609  0.1981230 7.029181  0.3839080 -0.4235716     0.4320163 
1 1 1 5  3  20  o 8.931725  0.2067831 77.43805       3.045028  75.25950       3.419924  85.77246       6.689135  8.659299  0.1974712 9.204151  0.3633760 -0.5448523     0.4135662 
1 1 1 5  3  21  o 4.098240  0.1615829 16.91255       1.321833  15.62335       1.861315  18.22426       1.877498  3.939689  0.2362262 4.256792  0.2205297 -0.3171027     0.3231658 
1 1 1 5  3  22  o 1.887873  0.2461764 3.715933       0.9041972 4.105670       1.252988  3.292440       1.306122  2.012240  0.3113416 1.763507  0.3814154 0.2487333      0.4923528 
1 1 1 5  3  23  o 10.09544  0.1571006 102.3804       3.098344  104.9979       4.970530  100.7170       3.962336  10.19118  0.2438643 9.999700  0.1981228 0.1914778      0.3142013 
1 1 1 5  3  24  o 9.547003  0.1577947 92.57419       2.938725  90.28129       4.672797  94.07445       3.779779  9.436507  0.2475914 9.657498  0.1956914 -0.2209911     0.3155894 
1 1 1 5  3  25  o 4.754701  0.2028702 23.13080       1.929047  22.83651       2.709912  23.43313       2.746627  4.724076  0.2868192 4.785326  0.2869844 -0.6124973E-01 0.4057404 
1 1 1 5  3  26  o 2.688482  0.3357927 8.253214       1.643643  9.209787       2.060036  6.577510       2.726555  2.978507  0.3458169 2.398457  0.5757062 0.5800493      0.6715854 
1 1 1 5  3  27  o 5.017085  0.2008698 25.77890       2.014796  24.90024       2.808360  26.71081       2.892193  4.928700  0.2848987 5.105469  0.2832446 -0.1767688     0.4017397 
1 1 1 5  3  28  o 6.827186  0.2159815 48.08784       2.816433  49.06234       3.521460  46.35791       4.691879  6.948413  0.2534003 6.705959  0.3498291 0.2424541      0.4319631 
1 1 1 5  3  29  o 8.113049  0.1604684 66.16760       2.532090  65.15497       3.214277  67.82380       4.110682  8.040657  0.1998765 8.185440  0.2510972 -0.1447830     0.3209368 
1 1 1 5  3  30  o 2.948768  0.2399686 9.015487       1.380582  9.720040       1.812034  8.040586       2.131519  3.095617  0.2926773 2.801918  0.3803678 0.2936985      0.4799371 
1 1 1 5  3  31  o 5.440118  0.1579973 29.80384       1.718377  30.98216       2.461335  28.68341       2.400124  5.545232  0.2219325 5.335004  0.2249412 0.2102275      0.3159946 
1 1 1 5  3  32  o 2.494726  0.2721684 6.199559       1.339718  5.367062       1.731761  7.440434       2.114269  2.292444  0.3777106 2.697008  0.3919658 -0.4045632     0.5443367 
1 1 1 5  3  33  o 1.329267  0.3653388 1.233188       1.388803  1.447068       1.825766  0.9395015      2.139449  1.341292  0.5031048 1.317243  0.5298824 0.2404916E-01  0.7306776 
1 1 1 5  3  34  o 1.757232  0.3499652 3.078579       1.231432  2.517185       1.505889  4.211731       2.139456  1.544350  0.4560502 1.970114  0.5309621 -0.4257640     0.6999304 
1 1 1 5  3  35  o 1.879038  0.3851511 3.859865       1.392672  3.981354       1.584976  3.448364       2.917022  1.921645  0.4237895 1.836430  0.6432480 0.8521438E-01  0.7703022 
1 1 1 5  3  36  o 5.500631  0.1541602 30.62889       1.693954  28.61513       2.352369  32.79784       2.441332  5.311925  0.2214234 5.689336  0.2145533 -0.3774109     0.3083203 
1 1 1 5  3  37  o 8.267303  0.1697898 69.72282       2.807216  70.66672       3.997226  68.80421       3.943328  8.322489  0.2401461 8.212119  0.2400920 0.1103697      0.3395796 
1 1 1 5  3  38  o 1.468518  0.3145968 1.908384       1.247567  -0.6321803     1.790419  4.306056       1.739340  0.9720181 0.4377069 1.965018  0.4519926 -0.9929999     0.6291936 
1 1 1 5  3  39  o 1.693895  0.3581293 2.784473       1.452202  5.309735       2.192832  0.8117881      1.938121  2.168168  0.5135879 1.219622  0.4992532 0.9485462      0.7162585 
1 1 1 5  3  40  o 4.475086  0.1934264 20.66216       1.695053  21.42913       2.210572  19.56767       2.640707  4.588105  0.2409025 4.362068  0.3026897 0.2260365      0.3868528 
1 1 1 5  3  41  o 5.076793  0.1616857 26.21624       1.638393  27.98979       2.310573  24.42271       2.323556  5.252670  0.2199427 4.900915  0.2370533 0.3517556      0.3233714 
1 1 1 5  3  42  o 0.9506699 0.2884282 -0.4401363     1.072647  0.8967723      1.489934  -1.878615      1.545496  1.136818  0.4471079 0.7645215 0.3644968 0.3722969      0.5768565 
1 1 1 5  3  43  o 1.182029  0.3333657 0.9331164      1.183254  0.8107830      1.603212  1.079483       1.753634  1.140627  0.4587446 1.223431  0.4838226 -0.8280432E-01 0.6667315 
1 1 1 5  3  44  o 4.579033  0.2161796 21.99043       1.964652  20.08094       2.870234  23.67379       2.694921  4.376903  0.3278841 4.781163  0.2818270 -0.4042597     0.4323592 
1 1 1 5  3  45  o 8.360126  0.1786130 72.09302       2.985674  69.84370       4.184789  74.42502       4.261004  8.225528  0.2543782 8.494723  0.2508030 -0.2691956     0.3572260 
1 1 1 5  3  46  o 2.260551  0.3601337 6.047356       1.670360  8.279692       2.315894  3.626909       2.411496  2.761416  0.4193308 1.759686  0.5856167 1.001730       0.7202675 
1 1 1 5  3  47  o 3.320074  0.2320815 11.47003       1.534463  12.99548       2.280548  10.20813       2.074213  3.522300  0.3237300 3.117849  0.3326353 0.4044509      0.4641631 
1 1 1 5  3  48  o 1.584643  0.3792517 2.776955       1.408828  2.775496       2.267162  2.777872       1.798148  1.596237  0.5663559 1.573048  0.5045478 0.2318954E-01  0.7585034 
1 1 1 5  3  49  o 1.900033  0.3513314 4.156615       1.379625  3.000965       1.888900  5.478045       2.019844  1.616054  0.5169951 2.184013  0.4758689 -0.5679587     0.7026629 
1 1 1 5  3  50  o 1.619936  0.3572561 3.087307       1.383026  4.387677       1.881297  1.558090       2.040132  1.922430  0.4883456 1.317442  0.5215807 0.6049882      0.7145123 
1 1 1 5  3  51  o 2.357693  0.3532598 7.015564       1.609210  5.051366       2.560372  8.298083       2.068914  1.969338  0.5977136 2.746049  0.3767074 -0.7767111     0.7065197 
1 1 1 5  3  52  o 1.616018  0.4069264 3.173656       1.620524  3.574958       2.635865  2.929803       2.054718  1.677771  0.6087914 1.554265  0.5401199 0.1235058      0.8138528 
1 1 1 5  3  53  o 4.305907  0.3145558 21.91192       2.266387  19.78655       4.482343  22.64191       2.626925  3.993944  0.5611424 4.617870  0.2844304 -0.6239266     0.6291116 
1 1 1 5  3  54  o 1.048405  0.3198683 -0.3620887     1.333852  -2.185935      1.829832  1.705895       1.948456  0.7981659 0.3847267 1.298645  0.5111246 -0.5004791     0.6397367 
1 1 1 5  3  55  f 1.432563  0.3744316 2.453071       1.424805  2.116507       1.991773  2.805790       2.039014  1.365434  0.5223887 1.499691  0.5365687 -0.1342571     0.7488631 
1 1 1 5  3  56  o 1.340918  0.3565865 1.748038       1.449157  3.514754       2.021601  -0.1193749     2.078414  1.637863  0.5357647 1.043973  0.4707142 0.5938901      0.7131730 
1 1 1 5  3  57  o 4.691749  0.1919310 23.60816       1.796892  25.22464       2.534502  21.97450       2.547930  4.865809  0.2604399 4.517688  0.2819949 0.3481212      0.3838621 
1 1 1 5  3  58  o 1.443655  0.3972040 2.537096       1.606823  1.877130       2.028549  3.648516       2.632474  1.292468  0.5173576 1.594841  0.6028474 -0.3023728     0.7944079 
1 1 1 5  3  59  o 1.389586  0.3901759 2.488497       1.612176  1.642236       2.103150  3.694295       2.510471  1.226554  0.5127235 1.552618  0.5882717 -0.3260642     0.7803518 
1 1 1 5  3  60  o 2.742978  0.3861431 10.81691       2.068877  13.25254       2.939910  8.427376       2.911959  3.193324  0.4603213 2.292631  0.6201050 0.9006927      0.7722862 
1 1 1 5  4  -59 o 1.573408  0.4020919 3.954734       1.643532  4.225803       2.051866  3.469492       2.745293  1.678732  0.5390244 1.468083  0.5967950 0.2106484      0.8041838 
1 1 1 5  4  -58 o 1.048504  0.3413332 -0.8191440E-01 1.592991  -0.2644870     2.002083  0.2331025      2.629852  0.9747297 0.4480786 1.122279  0.5150331 -0.1475493     0.6826664 
1 1 1 5  4  -57 o 2.901120  0.3516667 10.83979       1.859680  11.40752       2.325934  9.833692       3.096312  3.156857  0.3683940 2.645384  0.5991359 0.5114729      0.7033335 
1 1 1 5  4  -56 o 1.190735  0.3693968 0.4031709      1.600695  -0.4637742     1.958775  2.145956       2.777222  0.9759955 0.4466431 1.405474  0.5884947 -0.4294784     0.7387937 
1 1 1 5  4  -55 o 1.392135  0.3739776 2.180122       1.508673  0.9685579      2.171282  3.311057       2.097789  1.194613  0.5110580 1.589656  0.5461289 -0.3950434     0.7479552 
1 1 1 5  4  -54 o 1.161961  0.3460113 0.8226782      1.393536  1.636489       2.009077  0.6812338E-01  1.934551  1.282167  0.5142902 1.041754  0.4630343 0.2404131      0.6920225 
1 1 1 5  4  -53 o 2.351420  0.3268756 6.590958       1.499201  4.477450       2.058988  8.975863       2.187195  1.875035  0.5270963 2.827806  0.3867301 -0.9527706     0.6537512 
1 1 1 5  4  -52 o 1.427409  0.3691582 2.132247       1.473746  0.6704572      2.075597  3.618503       2.092894  1.162839  0.4986255 1.691978  0.5445033 -0.5291389     0.7383165 
1 1 1 5  4  -51 o 1.599258  0.4010316 3.118777       1.588013  3.395064       2.482288  2.927364       2.066128  1.645155  0.5916646 1.553361  0.5415150 0.9179425E-01  0.8020633 
1 1 1 5  4  -50 o 1.713057  0.4044557 3.387102       1.625159  5.285298       2.645364  2.236396       2.059667  2.003644  0.6074253 1.422469  0.5342023 0.5811754      0.8089114 
1 1 1 5  4  -49 o 1.346653  0.3756910 1.384189       1.518198  2.884113       2.361374  0.3273132      1.982176  1.577444  0.5756348 1.115861  0.4829281 0.4615834      0.7513821 
1 1 1 5  4  -48 o 2.368982  0.4109761 7.370762       1.801026  5.187131       3.812337  7.998122       2.043431  2.009506  0.7316968 2.728457  0.3744664 -0.7189515     0.8219521 
1 1 1 5  4  -47 f 3.536537  0.2610926 13.44799       1.806927  12.43650       2.789052  14.17963       2.372054  3.395585  0.4106880 3.677490  0.3225100 -0.2819049     0.5221851 
1 1 1 5  4  -46 o 1.301535  0.3731308 1.178676       1.508005  1.225791       2.239276  1.139577       2.039921  1.326114  0.5390290 1.276957  0.5160952 0.4915762E-01  0.7462617 
1 1 1 5  4  -45 o 1.808398  0.4384572 3.881920       1.913607  4.310632       2.396379  3.127433       3.179062  1.901892  0.5784808 1.714905  0.6590438 0.1869869      0.8769144 
1 1 1 5  4  -44 o 6.238324  0.1888793 40.07765       2.288472  39.33591       2.899184  41.30379       3.727501  6.187092  0.2342930 6.289556  0.2963247 -0.1024632     0.3777585 
1 1 1 5  4  -43 o 2.157259  0.3490801 5.203337       1.467183  4.190113       1.917253  6.635222       2.279191  1.903790  0.4978794 2.410728  0.4894322 -0.5069376     0.6981603 
1 1 1 5  4  -42 o 1.963948  0.3248313 4.323290       1.351939  6.394015       1.907171  2.231766       1.916725  2.456218  0.3882333 1.471678  0.5208997 0.9845402      0.6496627 
1 1 1 5  4  -41 o 9.093937  0.1493099 83.80659       2.713620  79.93947       3.759623  88.01224       3.920720  8.874841  0.2118135 9.313032  0.2104964 -0.4381914     0.2986197 
1 1 1 5  4  -40 o 7.548450  0.1653349 56.62749       2.436109  52.37217       3.077641  63.76686       3.986408  7.187158  0.2141070 7.909742  0.2519936 -0.7225842     0.3306699 
1 1 1 5  4  -39 o 2.839168  0.2644423 8.335517       1.493517  7.799786       1.990626  9.025469       2.259051  2.738813  0.3634104 2.939523  0.3842548 -0.2007098     0.5288845 
1 1 1 5  4  -38 f 1.085932  0.3394696 -0.2846940     1.418124  -0.8139327     2.355942  0.1601907E-01  1.775885  1.111852  0.5012535 1.060011  0.4579338 0.5184102E-01  0.6789392 
1 1 1 5  4  -37 o 4.227756  0.2356317 18.71660       1.959132  17.95810       3.020411  19.26748       2.574068  4.136628  0.3650813 4.318883  0.2980016 -0.1822553     0.4712635 
1 1 1 5  4  -36 o 7.915220  0.1735170 64.56890       2.649372  62.06516       4.312772  66.08643       3.357605  7.766475  0.2776531 8.063966  0.2081857 -0.2974911     0.3470339 
1 1 1 5  4  -35 o 6.388019  0.1731106 41.22816       2.187388  39.16229       2.859471  44.14231       3.396170  6.203943  0.2304560 6.572095  0.2583780 -0.3681521     0.3462212 
1 1 1 5  4  -34 o 1.291955  0.3387126 1.278788       1.274698  2.394952       1.637494  -0.4377753     2.030699  1.507005  0.4812831 1.076905  0.4767299 0.4301008      0.6774251 
1 1 1 5  4  -33 o 2.363192  0.4162193 5.665548       1.691125  5.244047       1.905320  7.230378       3.671151  2.208089  0.4467815 2.518294  0.7023819 -0.3102057     0.8324386 
1 1 1 5  4  -32 o 1.258604  0.3358254 0.8768585      1.362815  2.390770       1.606813  -3.003639      2.572519  1.519494  0.4757141 0.9977146 0.4741421 0.5217794      0.6716507 
1 1 1 5  4  -31 o 3.503485  0.2412138 12.92574       1.613436  14.32544       2.073051  10.77527       2.569556  3.763111  0.2754438 3.243860  0.3960646 0.5192509      0.4824277 
1 1 1 5  4  -30 o 1.288623  0.3666253 0.8850253      1.448603  0.8026273      2.070352  0.9640543      2.027586  1.280314  0.5190614 1.296932  0.5179108 -0.1661801E-01 0.7332506 
1 1 1 5  4  -29 o 3.532077  0.2517018 12.72940       1.776164  12.08738       2.515456  13.36778       2.508310  3.441353  0.3654749 3.622802  0.3461837 -0.1814492     0.5034035 
1 1 1 5  4  -28 o 7.157264  0.1843902 51.80833       2.639237  52.70175       3.740732  50.92279       3.724212  7.219222  0.2590814 7.095305  0.2624420 0.1239166      0.3687803 
1 1 1 5  4  -27 o 4.927379  0.2017463 24.62481       1.986772  23.66679       2.749574  25.67148       2.873992  4.827373  0.2847899 5.027385  0.2858337 -0.2000122     0.4034925 
1 1 1 5  4  -26 o 2.083962  0.3527442 4.806673       1.483796  6.298457       2.095814  3.307491       2.101005  2.417511  0.4500261 1.750414  0.5433142 0.6670970      0.7054883 
1 1 1 5  4  -25 o 9.778178  0.1617338 97.35386       3.093984  95.92865       4.891768  98.30415       3.994452  9.702131  0.2520976 9.854225  0.2026771 -0.1520939     0.3234675 
1 1 1 5  4  -24 o 7.673116  0.1803982 60.10979       2.767317  57.96038       3.900619  62.28799       3.926665  7.532650  0.2589141 7.813583  0.2512717 -0.2809334     0.3607964 
1 1 1 5  4  -23 o 1.995016  0.3144897 4.550268       1.223722  3.241348       1.992007  5.343640       1.550860  1.717830  0.5283476 2.272202  0.3412681 -0.5543722     0.6289794 
1 1 1 5  4  -22 o 1.145395  0.3129809 0.3365744      1.048618  2.165762       1.790816  -0.6178484     1.293577  1.470865  0.5046329 0.8199250 0.3703697 0.6509399      0.6259617 
1 1 1 5  4  -21 o 6.987616  0.1647823 49.42921       2.246281  49.13829       3.589516  49.61648       2.879878  6.961977  0.2577943 7.013255  0.2053168 -0.5127811E-01 0.3295647 
1 1 1 5  4  -20 o 8.843419  0.2398726 81.64780       3.783883  84.19787       4.483613  75.33645       7.053644  9.129429  0.2455583 8.557409  0.4121367 0.5720196      0.4797452 
1 1 1 5  4  -19 o 3.333628  0.2353194 11.34986       1.554842  11.84918       2.093451  10.73554       2.322029  3.419806  0.3060775 3.247450  0.3575157 0.1723554      0.4706389 
1 1 1 5  4  -18 o 1.892500  0.4013568 2.224356       1.240833  1.539756       1.329223  6.864369       3.460501  1.274906  0.4347886 2.510094  0.6747652 -1.235188      0.8027136 
1 1 1 5  4  -17 o 6.403213  0.1611069 40.94035       2.029178  42.66528       3.200043  39.78032       2.624243  6.512644  0.2456793 6.293782  0.2084790 0.2188621      0.3222139 
1 1 1 5  4  -16 o 6.874642  0.1444056 47.45626       1.984067  49.30354       2.797918  45.58777       2.813940  7.009837  0.1995708 6.739447  0.2087664 0.2703905      0.2888112 
1 1 1 5  4  -15 o 9.091312  0.1568895 82.69627       2.816637  84.54952       4.364270  81.37331       3.687387  9.175879  0.2378121 9.006746  0.2047014 0.1691322      0.3137790 
1 1 1 5  4  -14 o 2.042734  0.2477802 4.299713       0.9832847 3.948669       1.432184  4.612731       1.352393  1.944815  0.3818349 2.140653  0.3158834 -0.1958376     0.4955605 
1 1 1 5  4  -13 o 3.507755  0.2319002 12.51636       1.471827  12.07026       2.719276  12.70120       1.750389  3.458130  0.3931715 3.557381  0.2460221 -0.9925103E-01 0.4638003 
1 1 1 5  4  -12 o 6.903591  0.2513154 47.82928       3.469957  0.000000       0.000000  47.82928       3.469957  ?         ?         6.903591  0.2513154 ?              ?         
1 1 1 5  4  -11 o 3.526667  0.3050763 12.49893       2.151805  0.000000       0.000000  12.49893       2.151805  ?         ?         3.526667  0.3050763 ?              ?         
1 1 1 5  4  -10 o 1.460960  0.4918489 2.022264       1.700786  0.000000       0.000000  2.022264       1.700786  ?         ?         1.460960  0.4918489 ?              ?         
1 1 1 5  4  -9  o 5.387065  0.2274059 29.24221       2.442953  27.92623       3.541305  30.43711       3.374446  5.269881  0.3359948 5.504249  0.3065310 -0.2343674     0.4548118 
1 1 1 5  4  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  4  -7  o 11.03659  0.3332343 122.4339       7.355539  122.4339       7.355539  0.000000       0.000000  11.03659  0.3332343 ?         ?         ?              ?         
1 1 1 5  4  -6  o 2.901297  0.3742293 8.471400       2.171501  8.471400       2.171501  0.000000       0.000000  2.901297  0.3742293 ?         ?         ?              ?         
1 1 1 5  4  -5  f 5.988278  0.2281435 35.99576       2.730939  36.96656       3.941097  35.09904       3.787728  6.065690  0.3248680 5.910867  0.3204037 0.1548223      0.4562869 
1 1 1 5  4  -4  o 7.684265  0.3155295 59.30794       4.849225  0.000000       0.000000  59.30794       4.849225  ?         ?         7.684265  0.3155295 ?              ?         
1 1 1 5  4  -3  f 5.430631  0.2378993 29.56462       2.583887  0.000000       0.000000  29.56462       2.583887  ?         ?         5.430631  0.2378993 ?              ?         
1 1 1 5  4  -2  f 0.6421164 0.3029289 -1.153519      1.014321  0.000000       0.000000  -1.153519      1.014321  ?         ?         0.6421164 0.3029289 ?              ?         
1 1 1 5  4  -1  o 1.828215  0.3443629 3.468621       1.212945  0.000000       0.000000  3.468621       1.212945  ?         ?         1.828215  0.3443629 ?              ?         
1 1 1 5  4  0   o 4.799768  0.2408964 23.09544       2.312494  0.000000       0.000000  23.09544       2.312494  ?         ?         4.799768  0.2408964 ?              ?         
1 1 1 5  4  1   o 4.049678  0.2492664 16.44388       2.018898  0.000000       0.000000  16.44388       2.018898  ?         ?         4.049678  0.2492664 ?              ?         
1 1 1 5  4  2   o 1.178067  0.4500685 0.9593894      1.477149  0.000000       0.000000  0.9593894      1.477149  ?         ?         1.178067  0.4500685 ?              ?         
1 1 1 5  4  3   o 2.863878  0.2910970 8.280028       1.663419  7.917786       2.401137  8.614300       2.306570  2.802652  0.4283689 2.925103  0.3942715 -0.1224518     0.5821940 
1 1 1 5  4  4   o 5.108840  0.3399231 26.23363       3.473225  0.000000       0.000000  26.23363       3.473225  ?         ?         5.108840  0.3399231 ?              ?         
1 1 1 5  4  5   o 1.670998  0.3516472 2.853505       1.261196  2.982487       1.833017  2.737551       1.737978  1.704239  0.5031201 1.637757  0.4914195 0.6648171E-01  0.7032943 
1 1 1 5  4  6   o 1.602338  0.3531888 2.583060       1.256972  2.326865       1.840270  2.807115       1.720974  1.551248  0.5113539 1.653429  0.4873257 -0.1021808     0.7063775 
1 1 1 5  4  7   o 10.89816  0.2421960 119.5714       5.271717  115.2650       7.563580  123.6397       7.351606  10.70520  0.3532665 11.09111  0.3314189 -0.3859043     0.4843921 
1 1 1 5  4  8   o 15.50974  0.3638175 242.0749       11.28543  0.000000       0.000000  242.0749       11.28543  ?         ?         15.50974  0.3638175 ?              ?         
1 1 1 5  4  9   o 7.075133  0.3201595 50.31048       4.530342  0.000000       0.000000  50.31048       4.530342  ?         ?         7.075133  0.3201595 ?              ?         
1 1 1 5  4  10  o 1.154134  0.4437608 0.8952670      1.441797  0.000000       0.000000  0.8952670      1.441797  ?         ?         1.154134  0.4437608 ?              ?         
1 1 1 5  4  11  o 3.336267  0.3098459 11.18750       2.067457  0.000000       0.000000  11.18750       2.067457  ?         ?         3.336267  0.3098459 ?              ?         
1 1 1 5  4  12  o 3.087826  0.2754031 9.968734       1.609683  8.396332       2.626634  10.91444       2.037021  2.880814  0.4558840 3.294837  0.3091231 -0.4140234     0.5508061 
1 1 1 5  4  13  o 7.413510  0.2099722 55.86863       2.990836  52.95592       4.903399  57.59430       3.774218  7.252107  0.3380672 7.574913  0.2491262 -0.3228064     0.4199443 
1 1 1 5  4  14  o 1.209653  0.3380082 0.8482353      1.005834  0.9467681      2.292419  0.8247438      1.119332  1.370145  0.5494372 1.049162  0.3938489 0.3209826      0.6760164 
1 1 1 5  4  15  o 2.128586  0.2868219 4.794930       1.126316  4.300928       1.919711  5.054245       1.390864  2.016990  0.4823868 2.240182  0.3104356 -0.2231920     0.5736439 
1 1 1 5  4  16  o 0.8977791 0.2752480 -0.1434280     0.8994307 -0.6514196     1.498111  0.1428780      1.124686  0.9007927 0.4034201 0.8947656 0.3745637 0.6027162E-02  0.5504959 
1 1 1 5  4  17  o 0.9680585 0.2918265 -0.5614172E-01 1.010587  -0.5721042     1.470867  0.4052167      1.390860  0.9010437 0.4019027 1.035073  0.4232316 -0.1340297     0.5836529 
1 1 1 5  4  18  o 1.512889  0.3379790 2.286054       1.182649  1.440235       1.703536  3.072959       1.643136  1.321634  0.4878849 1.704144  0.4678541 -0.3825101     0.6759579 
1 1 1 5  4  19  o 0.9931269 0.2916152 -1.097381      1.088553  1.557117       1.716223  -2.884087      1.408020  1.345282  0.4907666 0.6409721 0.3151284 0.7043095      0.5832304 
1 1 1 5  4  20  o 5.933472  0.1712020 35.46351       1.971480  35.93803       3.209657  35.17602       2.498314  5.958333  0.2693419 5.908610  0.2114130 0.4972219E-01  0.3424040 
1 1 1 5  4  21  f 5.617309  0.2289392 33.18447       2.461366  36.20754       3.154161  28.47680       3.936069  5.974182  0.2639827 5.260436  0.3741201 0.7137461      0.4578784 
1 1 1 5  4  22  o 0.9415426 0.3009243 -0.8079910     1.213774  -1.123488      1.726151  -0.4994270     1.707078  0.9067543 0.4165444 0.9763309 0.4344105 -0.6957656E-01 0.6018486 
1 1 1 5  4  23  o 4.495345  0.2067808 20.74812       1.856434  19.54385       2.629961  21.94407       2.620853  4.361661  0.3014861 4.629029  0.2830888 -0.2673674     0.4135616 
1 1 1 5  4  24  o 3.359114  0.2462804 11.74427       1.651062  12.25371       2.298757  11.20143       2.372916  3.439496  0.3341706 3.278733  0.3618647 0.1607637      0.4925607 
1 1 1 5  4  25  o 4.206557  0.2178573 18.21685       1.830982  17.55764       2.613467  18.85233       2.565986  4.128515  0.3165141 4.284600  0.2994429 -0.1560845     0.4357147 
1 1 1 5  4  26  o 1.677592  0.3433196 3.030043       1.344238  4.583673       1.805428  1.097382       2.013652  2.054503  0.4516864 1.300681  0.5171584 0.7538228      0.6866392 
1 1 1 5  4  27  o 1.858027  0.3213225 3.977675       1.216058  4.873802       1.495077  2.225839       2.090382  2.183208  0.3424036 1.532845  0.5438312 0.6503639      0.6426450 
1 1 1 5  4  28  o 2.864886  0.2169136 8.328732       1.226654  10.21475       1.786137  6.645153       1.687558  3.175133  0.2812697 2.554638  0.3302930 0.6204946      0.4338273 
1 1 1 5  4  29  o 6.124211  0.1526095 37.77380       1.868333  39.35973       2.657738  36.22438       2.626974  6.251945  0.2125529 5.996478  0.2190430 0.2554669      0.3052189 
1 1 1 5  4  30  o 3.120102  0.2367424 9.448710       1.407694  11.38091       2.472941  8.522491       1.712164  3.339633  0.3702415 2.900571  0.2951426 0.4390619      0.4734849 
1 1 1 5  4  31  o 4.222828  0.2139156 18.41211       1.735780  19.40937       2.207277  16.79595       2.809931  4.384397  0.2517196 4.061259  0.3459433 0.3231378      0.4278311 
1 1 1 5  4  32  o 3.604491  0.2359913 13.37486       1.644196  13.81451       2.094909  12.66961       2.653288  3.691689  0.2837332 3.517293  0.3771777 0.1743968      0.4719825 
1 1 1 5  4  33  o 4.642333  0.2041909 21.98464       1.841823  22.16926       2.348953  21.68994       2.967668  4.677473  0.2510921 4.607193  0.3220690 0.7027960E-01  0.4083818 
1 1 1 5  4  34  o 1.307568  0.3487892 1.327744       1.333299  2.288723       1.645901  -0.5065817     2.273972  1.481759  0.4833620 1.133376  0.5029681 0.3483828      0.6975785 
1 1 1 5  4  35  o 1.212448  0.3426397 0.9854087      1.229188  0.5941694      2.078127  1.195945       1.524455  1.219882  0.5097761 1.205015  0.4579695 0.1486611E-01  0.6852793 
1 1 1 5  4  36  o 2.924565  0.2692488 9.101115       1.543275  8.533244       2.384484  9.510457       2.024478  2.828286  0.4215423 3.020844  0.3350849 -0.1925581     0.5384977 
1 1 1 5  4  37  o 6.777694  0.1842937 46.81903       2.488979  50.30312       3.720222  43.99576       3.348887  7.001362  0.2656784 6.554026  0.2554832 0.4473367      0.3685874 
1 1 1 5  4  38  o 1.217718  0.3446351 0.3229416      1.424548  2.236655       1.999478  -1.649842      2.030101  1.495783  0.5317473 0.9396526 0.4385636 0.5561306      0.6892701 
1 1 1 5  4  39  o 5.355227  0.1897710 28.51390       1.979784  26.05778       2.488782  32.74642       3.267098  5.058744  0.2459882 5.651711  0.2890362 -0.5929675     0.3795420 
1 1 1 5  4  40  o 7.939236  0.1506501 63.96937       2.388356  67.87401       3.371885  60.03793       3.383437  8.186173  0.2059500 7.692298  0.2199236 0.4938750      0.3013002 
1 1 1 5  4  41  o 5.734244  0.1620216 33.50846       1.854820  34.65734       2.577817  32.27513       2.670880  5.839876  0.2207082 5.628613  0.2372591 0.2112637      0.3240432 
1 1 1 5  4  42  o 2.643744  0.2560966 7.298030       1.348980  6.607654       1.820490  8.138687       2.008885  2.505736  0.3632645 2.781752  0.3610826 -0.2760155     0.5121931 
1 1 1 5  4  43  o 4.585176  0.2121746 22.16789       1.847034  22.79358       2.301641  21.03611       3.095565  4.708501  0.2444133 4.461851  0.3468924 0.2466502      0.4243492 
1 1 1 5  4  44  o 5.053723  0.2255966 27.37455       2.199098  29.29708       2.833049  24.46012       3.488142  5.318731  0.2663275 4.788714  0.3642045 0.5300169      0.4511931 
1 1 1 5  4  45  o 3.048866  0.3606358 10.22232       2.120997  12.30009       3.420522  8.924356       2.703496  3.302407  0.5178832 2.795326  0.5020257 0.5070810      0.7212717 
1 1 1 5  4  46  o 2.521619  0.3095677 6.996450       1.519917  6.884336       2.244198  7.091452       2.065838  2.472166  0.4710929 2.571073  0.4017464 -0.9890699E-01 0.6191354 
1 1 1 5  4  47  o 2.444909  0.3276980 6.860943       1.535275  5.337525       2.291912  8.100949       2.067761  2.132520  0.5375385 2.757298  0.3749616 -0.6247771     0.6553959 
1 1 1 5  4  48  o 4.667432  0.1849131 22.62016       1.716115  19.74174       2.409260  25.58472       2.445043  4.355700  0.2765641 4.979164  0.2455275 -0.6234641     0.3698262 
1 1 1 5  4  49  o 4.665848  0.1808759 22.68089       1.687466  22.92605       2.369456  22.42856       2.403790  4.693901  0.2523973 4.637795  0.2591523 0.5610609E-01  0.3617517 
1 1 1 5  4  50  o 1.054665  0.3348146 -0.5609524     1.420639  0.9016733      2.365685  -1.385906      1.776663  1.251321  0.5343330 0.8580080 0.4035982 0.3933134      0.6696292 
1 1 1 5  4  51  f 1.516492  0.4223928 2.546347       1.897013  1.962845       2.682852  3.129787       2.682712  1.429489  0.5865346 1.603494  0.6079803 -0.1740056     0.8447856 
1 1 1 5  4  52  o 1.021282  0.3256062 -0.4804531     1.458175  -2.288389      2.408943  0.5650868      1.831915  0.9414048 0.4505360 1.101159  0.4702075 -0.1597541     0.6512125 
1 1 1 5  4  53  o 3.749449  0.2618142 15.56044       1.890468  15.90494       3.118484  15.36028       2.377046  3.730144  0.4180112 3.768753  0.3153624 -0.3860879E-01 0.5236285 
1 1 1 5  4  54  o 1.750725  0.3749806 3.977286       1.437355  3.478805       2.052484  4.457025       2.013529  1.638648  0.5400271 1.862802  0.5203966 -0.2241542     0.7499613 
1 1 1 5  4  55  o 1.851000  0.3531156 4.373956       1.433506  2.524557       2.003306  6.314624       2.052143  1.433250  0.5290759 2.268750  0.4678047 -0.8355006     0.7062312 
1 1 1 5  4  56  o 4.346328  0.2041317 20.41111       1.773409  21.29011       2.521180  19.55028       2.494983  4.444576  0.2836244 4.248080  0.2936600 0.1964965      0.4082634 
1 1 1 5  4  57  o 1.887059  0.3778278 4.865776       1.501447  5.319543       2.060795  4.352385       2.192007  2.008074  0.5116621 1.766043  0.5560731 0.2420312      0.7556556 
1 1 1 5  4  58  o 1.736491  0.3985508 4.680312       1.661159  5.388567       2.093401  3.476033       2.729738  1.965326  0.5232825 1.507656  0.6012872 0.4576697      0.7971016 
1 1 1 5  4  59  o 1.993416  0.3939304 5.587659       1.636293  3.912946       2.062742  8.430202       2.687375  1.609478  0.5416639 2.377353  0.5721231 -0.7678752     0.7878608 
1 1 1 5  5  0   o 9.227943  0.3449738 85.43255       6.366798  0.000000       0.000000  85.43255       6.366798  ?         ?         9.227943  0.3449738 ?              ?         
1 1 1 5  5  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 5  5  2   o 1.049520  0.4407718 0.1590820      1.565493  0.1590820      1.565493  0.000000       0.000000  1.049520  0.4407718 ?         ?         ?              ?         
1 1 1 5  5  3   o 3.299530  0.2430479 11.25819       1.470779  10.18778       2.608819  11.75693       1.780754  3.176752  0.4106111 3.422308  0.2601686 -0.2455554     0.4860958 
1 1 1 5  5  4   o 6.632967  0.3506103 44.30775       4.651174  0.000000       0.000000  44.30775       4.651174  ?         ?         6.632967  0.3506103 ?              ?         
1 1 1 5  5  5   o 4.825561  0.3424881 23.44741       3.305394  0.000000       0.000000  23.44741       3.305394  ?         ?         4.825561  0.3424881 ?              ?         
1 1 1 5  5  6   o 1.242161  0.4793363 1.028004       1.686836  1.028004       1.686836  0.000000       0.000000  1.242161  0.4793363 ?         ?         ?              ?         
1 1 1 5  5  7   o 5.988867  0.3259732 36.11037       3.904420  0.000000       0.000000  36.11037       3.904420  ?         ?         5.988867  0.3259732 ?              ?         
1 1 1 5  5  8   o 5.676458  0.3218503 32.44698       3.653939  0.000000       0.000000  32.44698       3.653939  ?         ?         5.676458  0.3218503 ?              ?         
1 1 1 5  5  9   o 6.425695  0.3248308 41.60280       4.174527  0.000000       0.000000  41.60280       4.174527  ?         ?         6.425695  0.3248308 ?              ?         
1 1 1 5  5  10  o 1.668212  0.4076995 2.564133       1.573162  2.633792       2.809584  2.532319       1.898711  1.738046  0.6288587 1.598378  0.5190493 0.1396682      0.8153990 
1 1 1 5  5  11  o 2.109215  0.3121113 4.677776       1.274295  4.292629       1.770502  5.091724       1.835505  2.016020  0.4504560 2.202410  0.4321380 -0.1863904     0.6242226 
1 1 1 5  5  12  o 5.830404  0.2794438 35.55949       3.108587  38.79185       3.965772  30.40859       5.006220  6.199104  0.3198665 5.461704  0.4583020 0.7374005      0.5588876 
1 1 1 5  5  13  o 5.997755  0.2110236 36.64878       2.476820  38.14007       3.226978  34.51066       3.863955  6.153909  0.2621893 5.841600  0.3307275 0.3123083      0.4220473 
1 1 1 5  5  14  o 1.585462  0.3225296 2.815312       1.111429  1.239661       2.016708  3.502627       1.331959  1.347449  0.5229537 1.823475  0.3776518 -0.4760257     0.6450593 
1 1 1 5  5  15  o 2.824085  0.3580755 6.881918       1.467930  10.96925       3.926099  6.217678       1.582719  3.172319  0.6408651 2.475851  0.3196314 0.6964674      0.7161511 
1 1 1 5  5  16  o 5.800482  0.2002893 34.15349       2.318259  35.98655       3.236078  32.22103       3.322664  5.963758  0.2713120 5.637207  0.2947083 0.3265505      0.4005786 
1 1 1 5  5  17  o 4.260001  0.3062799 18.28356       2.272931  17.75890       2.619564  19.88184       4.572097  4.174919  0.3137263 4.345084  0.5261230 -0.1701646     0.6125599 
1 1 1 5  5  18  f 1.534978  0.4327792 1.134191       1.642171  0.6250984      1.827922  3.264105       3.738870  1.181034  0.4843152 1.888922  0.7173771 -0.7078885     0.8655583 
1 1 1 5  5  19  o 2.321520  0.4196123 6.294724       1.833476  6.661506       2.141916  5.289164       3.546521  2.482952  0.4477991 2.160088  0.7097703 0.3228641      0.8392246 
1 1 1 5  5  20  o 8.588673  0.1806584 75.23225       3.102438  77.35538       4.396557  73.12649       4.378518  8.711419  0.2523445 8.465927  0.2585965 0.2454920      0.3613169 
1 1 1 5  5  21  o 6.151667  0.1912317 38.73429       2.352479  39.39132       3.323925  38.07489       3.329898  6.205295  0.2678298 6.098038  0.2730303 0.1072564      0.3824635 
1 1 1 5  5  22  o 1.260246  0.3536685 1.085432       1.325873  1.066692       1.962271  1.101175       1.798545  1.274169  0.5092596 1.246322  0.4908974 0.2784669E-01  0.7073370 
1 1 1 5  5  23  o 1.955305  0.3683835 4.261334       1.474731  3.690446       2.168725  4.752363       2.011326  1.832688  0.5487328 2.077921  0.4916483 -0.2452325     0.7367671 
1 1 1 5  5  24  o 13.69086  0.1690489 189.5174       4.532882  190.1726       7.179823  189.0833       5.845039  13.69455  0.2621417 13.68718  0.2135224 0.7365227E-02  0.3380978 
1 1 1 5  5  25  o 7.569812  0.1668049 57.79287       2.457953  58.16824       3.963792  57.55836       3.133059  7.581395  0.2614157 7.558229  0.2072614 0.2316570E-01  0.3336098 
1 1 1 5  5  26  o 1.165236  0.3152486 0.9702852      1.033669  0.6483343      1.468336  1.286592       1.455407  1.098769  0.4400407 1.231702  0.4515428 -0.1329327     0.6304972 
1 1 1 5  5  27  o 4.890492  0.1670332 24.10974       1.633344  24.87180       2.332343  23.37633       2.288087  4.966546  0.2348053 4.814439  0.2376276 0.1521068      0.3340665 
1 1 1 5  5  28  o 6.861805  0.1501089 47.36818       2.059250  48.62198       2.962521  46.19607       2.864396  6.949412  0.2131491 6.774199  0.2114195 0.1752138      0.3002178 
1 1 1 5  5  29  o 0.9670319 0.2906663 -0.4494030     1.110095  -2.720526      1.802152  0.9392424      1.409181  0.7901894 0.3811156 1.143874  0.4389744 -0.3536850     0.5813327 
1 1 1 5  5  30  o 1.937661  0.3645472 3.980169       1.403992  3.704399       1.774678  4.441511       2.295399  1.854147  0.4761061 2.021176  0.5521789 -0.1670291     0.7290944 
1 1 1 5  5  31  o 6.371337  0.1752945 41.42165       2.193811  42.81025       2.874523  39.48457       3.395086  6.508749  0.2208199 6.233924  0.2723073 0.2748256      0.3505891 
1 1 1 5  5  32  o 4.237823  0.2087303 18.60450       1.709794  19.32875       2.183078  17.45533       2.749901  4.359529  0.2503800 4.116117  0.3340407 0.2434125      0.4174606 
1 1 1 5  5  33  o 2.479677  0.3352615 7.110070       1.537970  8.158018       1.941015  5.342286       2.521004  2.801470  0.3464279 2.157884  0.5740982 0.6435859      0.6705230 
1 1 1 5  5  34  o 1.874673  0.3376192 3.967245       1.274205  4.380982       1.767682  3.519744       1.838394  1.982385  0.4554237 1.766962  0.4985340 0.2154236      0.6752384 
1 1 1 5  5  35  o 5.413122  0.2013486 30.07936       2.165447  31.17652       3.278277  29.23009       2.884235  5.492486  0.2984329 5.333759  0.2703755 0.1587262      0.4026973 
1 1 1 5  5  36  o 1.170786  0.3485968 -0.2448535     1.545171  -2.545737      2.279648  1.710653       2.101600  0.9340214 0.4445833 1.407551  0.5370518 -0.4735292     0.6971936 
1 1 1 5  5  37  o 1.234496  0.3574909 0.3092088      1.507807  1.972217       2.155187  -1.285167      2.110246  1.468765  0.5474552 1.000227  0.4598823 0.4685380      0.7149818 
1 1 1 5  5  38  o 2.183551  0.3265328 5.438982       1.419387  3.099424       2.088752  7.446208       1.934719  1.690257  0.5439658 2.676846  0.3613804 -0.9865894     0.6530656 
1 1 1 5  5  39  o 4.201923  0.1996533 18.10146       1.670602  18.15354       2.480820  18.05824       2.259793  4.202613  0.2951521 4.201232  0.2689441 0.1380920E-02  0.3993065 
1 1 1 5  5  40  o 1.802727  0.3808767 3.550169       1.465795  4.584080       2.317862  2.861129       1.892205  1.993319  0.5588655 1.612136  0.5176270 0.3811833      0.7617535 
1 1 1 5  5  41  f 5.161571  0.1811095 27.43822       1.865854  29.58221       2.652084  25.33691       2.625549  5.366436  0.2470993 4.956706  0.2648481 0.4097300      0.3622190 
1 1 1 5  5  42  o 3.391534  0.3932437 11.83551       1.977028  11.01268       2.162343  16.02820       4.881071  3.230084  0.3347192 3.552984  0.7117060 -0.3228993     0.7864874 
1 1 1 5  5  43  o 1.793716  0.3970999 3.856778       1.705058  5.221040       2.226873  1.923685       2.650776  2.105497  0.5293791 1.481936  0.5920398 0.6235611      0.7941998 
1 1 1 5  5  44  o 2.639323  0.3396187 7.792341       1.743543  9.136343       2.515045  6.548791       2.419230  2.900407  0.4335675 2.378240  0.5228599 0.5221674      0.6792373 
1 1 1 5  5  45  o 3.117371  0.3124022 10.91811       1.826033  9.373588       2.843199  12.00246       2.382303  2.864422  0.5152399 3.370320  0.3534239 -0.5058985     0.6248044 
1 1 1 5  5  46  o 1.421354  0.3756391 1.271384       1.552346  3.841667       2.442172  -0.4711785     2.010852  1.802238  0.5888308 1.040470  0.4665802 0.7617677      0.7512782 
1 1 1 5  5  47  o 1.586030  0.3791404 2.731567       1.561455  4.419798       2.177699  0.9452231      2.240085  1.910455  0.5438457 1.261606  0.5284142 0.6488496      0.7582808 
1 1 1 5  5  48  o 1.397718  0.3636657 1.935202       1.437082  3.292387       2.000603  0.4883477      2.065637  1.645784  0.5326481 1.149652  0.4952746 0.4961325      0.7273313 
1 1 1 5  5  49  o 4.488206  0.2048675 21.43194       1.833482  22.74134       2.559580  20.05198       2.627629  4.641599  0.2757218 4.334812  0.3030846 0.3067870      0.4097350 
1 1 1 5  5  50  o 1.496849  0.3931679 2.359219       1.574088  3.883980       2.501753  1.360022       2.025206  1.733019  0.5963401 1.260679  0.5125449 0.4723405      0.7863357 
1 1 1 5  5  51  o 1.048165  0.3402057 -0.8896601     1.617000  0.2637667      2.458257  -1.769344      2.146820  1.179059  0.5231101 0.9172704 0.4351041 0.2617884      0.6804115 
1 1 1 5  5  52  o 2.408984  0.3884390 7.127785       1.842390  10.36477       2.910359  4.963073       2.379997  2.886103  0.5234801 1.931865  0.5740278 0.9542378      0.7768779 
1 1 1 5  5  53  o 1.327211  0.3716219 1.715980       1.478087  0.8824181      1.961057  2.812375       2.249079  1.154952  0.4896173 1.499470  0.5591835 -0.3445187     0.7432438 
1 1 1 5  5  54  o 1.313505  0.3670297 1.766037       1.481368  2.722802       2.047924  0.7160096      2.145417  1.471051  0.5361826 1.155958  0.5013494 0.3150926      0.7340593 
1 1 1 5  5  55  o 2.044426  0.3701271 5.573455       1.581656  7.230461       2.216282  3.853637       2.257897  2.412332  0.4762686 1.676520  0.5666962 0.7358119      0.7402543 
1 1 1 5  5  56  o 4.761755  0.1967732 24.46679       1.862371  21.03378       2.546184  28.41658       2.731112  4.388194  0.2901175 5.135316  0.2659146 -0.7471218     0.3935464 
1 1 1 5  5  57  o 1.374961  0.3725314 2.411638       1.548005  3.957516       2.165894  0.7973596      2.213294  1.628214  0.5550076 1.121708  0.4970766 0.5065057      0.7450628 
1 1 1 5  5  58  o 1.789297  0.3071035 4.421834       1.793280  8.897240       2.234182  -3.683224      3.006632  2.669324  0.4184920 0.9092699 0.4495717 1.760054       0.6142071 
1 1 1 6  0  -61 o 1.140059  0.4252713 -1.139437      2.643237  -1.352908      3.565728  -0.8790437     3.938162  1.095043  0.5811450 1.185074  0.6210421 0.000000       0.000000  
1 1 1 6  0  -60 o 2.631997  0.9200424 7.504355       4.180931  0.000000       0.000000  7.504355       4.180931  2.631997  0.9200424 2.631997  0.9200424 0.000000       0.000000  
1 1 1 6  0  -59 o 1.645574  0.7150732 2.085122       3.437867  0.000000       0.000000  2.085122       3.437867  1.645574  0.7150732 1.645574  0.7150732 0.000000       0.000000  
1 1 1 6  0  -58 o 0.9628826 0.5414647 -3.826465      3.659496  0.000000       0.000000  -3.826465      3.659496  0.9628826 0.5414647 0.9628826 0.5414647 0.000000       0.000000  
1 1 1 6  0  -57 o 7.197782  0.4131336 56.32442       5.902464  0.000000       0.000000  56.32442       5.902464  7.197782  0.4131336 7.197782  0.4131336 0.000000       0.000000  
1 1 1 6  0  -56 f 3.307876  0.5174977 9.568336       2.647424  0.000000       0.000000  9.568336       2.647424  3.307876  0.5174977 3.307876  0.5174977 0.000000       0.000000  
1 1 1 6  0  -55 o 1.843511  0.6919426 2.766740       2.541035  0.000000       0.000000  2.766740       2.541035  1.843511  0.6919426 1.843511  0.6919426 0.000000       0.000000  
1 1 1 6  0  -54 o 1.650227  0.5100156 1.587023       2.493596  1.065239       3.407188  2.188864       3.659243  1.535170  0.6894002 1.765284  0.7517918 0.000000       0.000000  
1 1 1 6  0  -53 o 0.9207582 0.3580162 -3.336293      2.147646  -5.330312      3.165746  -1.636121      2.923195  0.7897500 0.4654792 1.051767  0.5440879 0.000000       0.000000  
1 1 1 6  0  -52 o 8.311728  0.2677590 72.96058       4.420243  67.52238       6.229186  78.47622       6.273383  7.981799  0.3923743 8.641656  0.3644475 0.000000       0.000000  
1 1 1 6  0  -51 o 1.650380  0.4779723 1.039145       1.900992  4.001245       3.213676  -0.5552018     2.357728  2.205846  0.7957949 1.094914  0.5296608 0.000000       0.000000  
1 1 1 6  0  -50 o 3.012671  0.4791327 6.707752       1.960635  11.05933       3.479209  4.682786       2.373374  3.609606  0.6574784 2.415737  0.6971331 0.000000       0.000000  
1 1 1 6  0  -49 o 6.568327  0.2378075 44.09911       2.931348  46.02622       5.095463  43.14582       3.583764  6.641403  0.3866117 6.495252  0.2770218 0.000000       0.000000  
1 1 1 6  0  -48 o 2.997967  0.4847025 6.771569       2.004911  10.81062       3.426720  4.669250       2.472225  3.578706  0.6538160 2.417227  0.7157308 0.000000       0.000000  
1 1 1 6  0  -47 o 4.199594  0.3202300 18.38209       2.653711  0.000000       0.000000  18.38209       2.653711  4.199594  0.3202300 4.199594  0.3202300 0.000000       0.000000  
1 1 1 6  0  -46 o 2.363940  0.6872382 4.465227       2.296996  0.000000       0.000000  4.465227       2.296996  2.363940  0.6872382 2.363940  0.6872382 0.000000       0.000000  
1 1 1 6  0  -45 o 7.101421  0.2549736 51.30240       3.610761  0.000000       0.000000  51.30240       3.610761  7.101421  0.2549736 7.101421  0.2549736 0.000000       0.000000  
1 1 1 6  0  -44 o 1.038299  0.4908210 -0.3842724     1.923536  0.000000       0.000000  -0.3842724     1.923536  1.038299  0.4908210 1.038299  0.4908210 0.000000       0.000000  
1 1 1 6  0  -43 o 2.166451  0.5094458 3.151809       1.749374  5.406167       3.022595  2.016312       2.145170  2.623809  0.7944646 1.709094  0.6379389 0.000000       0.000000  
1 1 1 6  0  -42 o 0.7257243 0.2932284 -3.092046      1.476431  -3.906470      2.662109  -2.730250      1.774320  0.8027693 0.4554306 0.6486793 0.3694788 0.000000       0.000000  
1 1 1 6  0  -41 o 7.989420  0.2230984 66.09508       3.304599  62.50589       5.762872  67.85348       4.033662  7.793178  0.3716649 8.185662  0.2468942 0.000000       0.000000  
1 1 1 6  0  -40 o 1.777898  0.4913622 1.953078       1.993487  3.557458       2.836446  0.3870967      2.802297  2.155066  0.7566097 1.400731  0.6271276 0.000000       0.000000  
1 1 1 6  0  -39 o 5.783701  0.2742821 34.84002       3.132227  37.55149       4.445115  32.16599       4.414322  6.018932  0.3725312 5.548470  0.4026701 0.000000       0.000000  
1 1 1 6  0  -38 o 1.869131  0.3836338 1.124817       1.908899  7.389596       2.700483  -5.131698      2.698701  3.022085  0.6369962 0.7161775 0.4277096 0.000000       0.000000  
1 1 1 6  0  -37 o 8.971252  0.2273692 86.56865       3.689051  69.44003       6.397544  95.10121       4.515354  8.230611  0.3906489 9.711895  0.2327671 0.000000       0.000000  
1 1 1 6  0  -36 o 3.376422  0.3970754 7.726257       1.803895  13.16082       3.798141  6.143324       2.049840  3.987844  0.6114636 2.765000  0.5067421 0.000000       0.000000  
1 1 1 6  0  -35 o 1.730811  0.3607729 14.70296       2.522150  15.68084       3.802376  13.93470       3.370301  2.180165  0.5262317 1.281456  0.4936683 0.000000       0.000000  
1 1 1 6  0  -34 o 1.462419  0.4430701 -0.9615666     1.905340  3.306578       2.994973  -3.863449      2.469524  2.160532  0.7717144 0.7643065 0.4355472 0.000000       0.000000  
1 1 1 6  0  -33 o 0.6135910 0.4003837 -4.807851      2.397346  0.000000       0.000000  -4.807851      2.397346  0.6135910 0.4003837 0.6135910 0.4003837 0.000000       0.000000  
1 1 1 6  0  -32 o 1.424320  0.6102071 0.6701631      2.437200  0.000000       0.000000  0.6701631      2.437200  1.424320  0.6102071 1.424320  0.6102071 0.000000       0.000000  
1 1 1 6  0  -31 o 2.924668  0.4949305 6.703233       2.016970  8.397471       2.990499  5.289375       2.731867  3.232212  0.6516650 2.617124  0.7450890 0.000000       0.000000  
1 1 1 6  0  -30 o 2.081896  0.5193223 2.677571       2.187824  6.114620       3.306021  -0.4632981E-03 2.918239  2.790986  0.8279976 1.372806  0.6270589 0.000000       0.000000  
1 1 1 6  0  -29 o 4.955676  0.2947214 25.45782       2.852653  27.96591       4.366873  23.59082       3.767651  5.163346  0.4297203 4.748005  0.4034641 0.000000       0.000000  
1 1 1 6  0  -28 o 10.41038  0.3470268 110.7365       7.207168  0.000000       0.000000  110.7365       7.207168  10.41038  0.3470268 10.41038  0.3470268 0.000000       0.000000  
1 1 1 6  0  -27 o 0.8844768 0.4768790 -2.630232      2.507915  -2.630232      2.507915  0.000000       0.000000  0.8844768 0.4768790 0.8844768 0.4768790 0.000000       0.000000  
1 1 1 6  0  -26 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -25 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -24 o 5.201807  0.4018757 27.79776       4.123569  27.79776       4.123569  0.000000       0.000000  5.201807  0.4018757 5.201807  0.4018757 0.000000       0.000000  
1 1 1 6  0  -23 o 8.216476  0.2507889 68.28068       4.103099  69.94740       5.844074  66.66037       5.762111  8.316379  0.3528033 8.116573  0.3565250 0.000000       0.000000  
1 1 1 6  0  -22 o 2.176419  0.5050203 3.340904       1.719829  4.261533       2.679991  2.696326       2.242481  2.398552  0.7501988 1.954286  0.6763015 0.000000       0.000000  
1 1 1 6  0  -21 o 6.558785  0.2607513 43.34990       3.376277  50.15274       4.975806  37.54521       4.596296  7.040355  0.3554448 6.077215  0.3816071 0.000000       0.000000  
1 1 1 6  0  -20 o 19.81687  0.2927151 395.1421       11.58196  415.1811       16.50243  375.6898       16.25903  20.31480  0.4065351 19.31894  0.4212574 0.000000       0.000000  
1 1 1 6  0  -19 o 0.9839422 0.3318958 -0.6387675     1.277074  -0.4610381E-01 1.788512  -1.255269      1.824126  1.100107  0.4967045 0.8677772 0.4403452 0.000000       0.000000  
1 1 1 6  0  -18 o 3.578488  0.3583772 10.48137       2.051924  10.67407       2.884381  10.28392       2.919657  3.605580  0.4943425 3.551397  0.5190014 0.000000       0.000000  
1 1 1 6  0  -17 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -16 o 5.526258  0.3803705 31.06659       4.158319  0.000000       0.000000  31.06659       4.158319  5.526258  0.3803705 5.526258  0.3803705 0.000000       0.000000  
1 1 1 6  0  -15 o 2.385846  0.4676173 12.11561       2.989211  0.000000       0.000000  12.11561       2.989211  2.385846  0.4676173 2.385846  0.4676173 0.000000       0.000000  
1 1 1 6  0  -14 o 1.977779  0.6540467 2.808801       2.050755  0.000000       0.000000  2.808801       2.050755  1.977779  0.6540467 1.977779  0.6540467 0.000000       0.000000  
1 1 1 6  0  -13 o 2.475933  0.6557333 4.649689       2.230344  0.000000       0.000000  4.649689       2.230344  2.475933  0.6557333 2.475933  0.6557333 0.000000       0.000000  
1 1 1 6  0  -12 o 11.93960  0.3725273 143.3559       8.876042  0.000000       0.000000  143.3559       8.876042  11.93960  0.3725273 11.93960  0.3725273 0.000000       0.000000  
1 1 1 6  0  -11 o 2.348482  0.4093536 4.270442       1.592852  1.697042       2.155596  7.365686       2.364075  1.662259  0.6320409 3.034706  0.5203901 0.000000       0.000000  
1 1 1 6  0  -10 o 2.844002  0.6302605 6.284974       2.485863  0.000000       0.000000  6.284974       2.485863  2.844002  0.6302605 2.844002  0.6302605 0.000000       0.000000  
1 1 1 6  0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  0  3   o 4.984484  0.2684893 25.43245       2.629354  23.80742       3.802880  26.92080       3.639440  4.823226  0.4005828 5.145741  0.3576024 0.000000       0.000000  
1 1 1 6  0  4   o 13.88739  0.3794286 193.7978       10.52076  0.000000       0.000000  193.7978       10.52076  13.88739  0.3794286 13.88739  0.3794286 0.000000       0.000000  
1 1 1 6  0  5   f 5.832878  0.3701302 34.51575       4.277987  34.51575       4.277987  0.000000       0.000000  5.832878  0.3701302 5.832878  0.3701302 0.000000       0.000000  
1 1 1 6  0  6   o 2.378364  0.4584499 4.296287       1.525060  4.792791       2.122288  3.766160       2.192969  2.502352  0.6197018 2.254375  0.6757774 0.000000       0.000000  
1 1 1 6  0  7   o 4.534026  0.2750918 20.98156       2.427560  24.94436       3.556504  17.52477       3.321688  4.948818  0.3638493 4.119234  0.4126932 0.000000       0.000000  
1 1 1 6  0  8   o 16.41059  0.3896120 270.5241       12.77124  0.000000       0.000000  270.5241       12.77124  16.41059  0.3896120 16.41059  0.3896120 0.000000       0.000000  
1 1 1 6  0  9   o 1.929132  0.6380454 2.669562       1.951730  0.000000       0.000000  2.669562       1.951730  1.929132  0.6380454 1.929132  0.6380454 0.000000       0.000000  
1 1 1 6  0  10  o 0.8395638 0.4189023 -0.9296016     1.584578  0.000000       0.000000  -0.9296016     1.584578  0.8395638 0.4189023 0.8395638 0.4189023 0.000000       0.000000  
1 1 1 6  0  11  o 2.642376  0.5544066 5.457134       2.057472  0.000000       0.000000  5.457134       2.057472  2.642376  0.5544066 2.642376  0.5544066 0.000000       0.000000  
1 1 1 6  0  12  o 17.37964  0.3873080 303.3876       13.44745  0.000000       0.000000  303.3876       13.44745  17.37964  0.3873080 17.37964  0.3873080 0.000000       0.000000  
1 1 1 6  0  13  o 11.63308  0.3491024 136.0228       8.105716  0.000000       0.000000  136.0228       8.105716  11.63308  0.3491024 11.63308  0.3491024 0.000000       0.000000  
1 1 1 6  0  14  o 2.736599  0.4340849 5.846209       1.647304  5.306625       2.376888  6.344923       2.285103  2.633754  0.6595792 2.839444  0.5645123 0.000000       0.000000  
1 1 1 6  0  15  o 1.572263  0.4385193 0.8772158      1.556131  2.974527       2.534577  -0.3916630     1.971442  2.064182  0.7177398 1.080343  0.5040299 0.000000       0.000000  
1 1 1 6  0  16  o 9.543140  0.2499847 91.85490       4.745596  88.78596       6.872894  94.65125       6.560567  9.387322  0.3673508 9.698957  0.3391502 0.000000       0.000000  
1 1 1 6  0  17  o 9.118923  0.2443146 83.58837       4.435082  86.50495       6.481909  81.02098       6.081526  9.267862  0.3508395 8.969983  0.3401030 0.000000       0.000000  
1 1 1 6  0  18  o 1.838092  0.7044300 2.052369       2.706670  2.052369       2.706670  0.000000       0.000000  1.838092  0.7044300 1.838092  0.7044300 0.000000       0.000000  
1 1 1 6  0  19  f 2.579059  0.4278217 5.277653       1.288927  5.072473       2.937820  5.326562       1.434346  2.609228  0.7821728 2.548891  0.3468882 0.000000       0.000000  
1 1 1 6  0  20  o 9.334099  0.2316782 87.12209       4.273207  91.96362       6.571885  83.57577       5.624555  9.554624  0.3449310 9.113574  0.3093893 0.000000       0.000000  
1 1 1 6  0  21  o 9.060291  0.2298484 81.57340       4.120459  91.93283       6.328140  73.94852       5.429058  9.553310  0.3321114 8.567271  0.3178415 0.000000       0.000000  
1 1 1 6  0  22  o 3.275723  0.2881427 9.684068       1.347348  9.917915       2.841166  9.616220       1.530374  3.485305  0.5175110 3.066142  0.2535492 0.000000       0.000000  
1 1 1 6  0  23  o 4.620269  0.1662914 21.56194       1.526417  22.68366       2.179605  20.48228       2.138345  4.739868  0.2311765 4.500670  0.2390999 0.000000       0.000000  
1 1 1 6  0  24  o 1.057387  0.2914265 0.6370257      0.6742725 0.8259697      0.9597437 0.4528699      0.9475048 1.137996  0.4259647 0.9767777 0.3978335 0.000000       0.000000  
1 1 1 6  0  25  o 2.090933  0.3917822 4.499495       1.224003  1.303247       3.160899  5.063314       1.327578  1.706055  0.7117788 2.475811  0.3276342 0.000000       0.000000  
1 1 1 6  0  26  o 1.018177  0.3288805 0.3398062      0.8697340 -2.117743      2.678034  0.6295736      0.9195803 0.9969632 0.5179311 1.039391  0.4054590 0.000000       0.000000  
1 1 1 6  0  27  o 1.477143  0.4352905 0.8430070      1.730385  -0.6849974     2.516326  2.213787       2.383354  1.156247  0.5535505 1.798039  0.6719323 0.000000       0.000000  
1 1 1 6  0  28  o 2.241043  0.3716455 4.519800       1.815666  9.006324       2.484771  -0.6203401     2.659615  3.286046  0.4759282 1.196040  0.5709410 0.000000       0.000000  
1 1 1 6  0  29  o 10.74706  0.2476135 118.1200       5.307729  117.2613       7.585278  118.9439       7.429666  10.70527  0.3551634 10.78884  0.3451215 0.000000       0.000000  
1 1 1 6  0  30  o 0.000000  0.3153355 15.80998       2.346058  17.73677       3.536642  14.29581       3.135172  0.000000  0.4456804 0.000000  0.4462228 0.000000       0.000000  
1 1 1 6  0  31  o 2.468429  0.4433296 5.108849       1.470228  5.478328       1.716813  4.092590       2.847281  2.601511  0.4380254 2.335346  0.7709074 0.000000       0.000000  
1 1 1 6  0  32  o 12.82299  0.2165176 168.5144       5.139657  172.9864       6.246186  159.1379       9.044514  13.11480  0.2383125 12.53118  0.3615614 0.000000       0.000000  
1 1 1 6  0  33  o 7.933970  0.2102632 65.10841       3.073864  67.75288       3.744202  59.64140       5.383518  8.205391  0.2285560 7.662549  0.3529938 0.000000       0.000000  
1 1 1 6  0  34  o 0.9571962 0.3302183 -0.9226983     1.163568  -1.311494      1.374261  0.6174840E-01  2.186779  0.6860396 0.3626627 1.228353  0.5519531 0.000000       0.000000  
1 1 1 6  0  35  o 2.313015  0.4650064 3.654749       1.448133  2.785990       1.740994  5.605410       2.608785  1.934692  0.6046444 2.691339  0.7066320 0.000000       0.000000  
1 1 1 6  0  36  o 1.528407  0.4023447 1.783917       1.365002  2.719396       1.563266  -1.218326      2.800519  1.901767  0.5706854 1.155047  0.5673122 0.000000       0.000000  
1 1 1 6  0  37  o 1.145529  0.3361729 0.4326596      1.021250  1.355739       1.456444  -0.4601801     1.432389  1.422827  0.5277250 0.8682303 0.4165996 0.000000       0.000000  
1 1 1 6  0  38  o 1.258581  0.3688072 -0.2292936     1.120762  2.562046       2.076120  -1.377308      1.331434  1.864236  0.6492223 0.6529270 0.3501220 0.000000       0.000000  
1 1 1 6  0  39  o 2.779450  0.4072502 6.482221       1.563440  5.516007       2.475837  7.123058       2.016320  2.630898  0.6864104 2.928003  0.4384651 0.000000       0.000000  
1 1 1 6  0  40  o 2.183148  0.4511734 3.763720       1.411134  3.432563       2.164570  4.008493       1.860956  2.108149  0.6742944 2.258148  0.5996307 0.000000       0.000000  
1 1 1 6  0  41  o 1.445006  0.3302768 9.254737       1.735767  13.37152       2.850493  6.828609       2.188256  0.000000  0.4180831 2.890013  0.5114075 0.000000       0.000000  
1 1 1 6  0  42  f 0.9034182 0.3152916 -0.8140746     1.238318  -0.9897189     1.772765  -0.6467069     1.730493  0.8784661 0.4404557 0.9283702 0.4512583 0.000000       0.000000  
1 1 1 6  0  43  o 1.856640  0.4874254 2.361176       1.632530  2.287669       1.918592  2.554030       3.107641  1.771754  0.6222043 1.941525  0.7504638 0.000000       0.000000  
1 1 1 6  0  44  o 6.955388  0.2269194 49.79095       2.901680  50.25684       3.505315  48.77670       5.172045  7.039263  0.2496956 6.871513  0.3789746 0.000000       0.000000  
1 1 1 6  0  45  f 1.876346  0.4487562 3.184359       1.661837  4.238194       1.928980  0.1503832      3.273011  2.314035  0.6076715 1.438656  0.6605027 0.000000       0.000000  
1 1 1 6  0  46  o 2.997573  0.4852084 7.506423       2.222218  7.506423       2.222218  0.000000       0.000000  2.997573  0.4852084 2.997573  0.4852084 0.000000       0.000000  
1 1 1 6  0  47  o 1.664368  0.6656259 1.824934       2.574754  1.824934       2.574754  0.000000       0.000000  1.664368  0.6656259 1.664368  0.6656259 0.000000       0.000000  
1 1 1 6  0  48  o 0.000000  0.3906372 11.09713       2.409956  11.09713       2.409956  0.000000       0.000000  0.000000  0.3906372 0.000000  0.3906372 0.000000       0.000000  
1 1 1 6  0  49  o 3.080396  0.4702879 7.935347       1.938290  8.063589       2.383373  7.684865       3.330926  3.106463  0.5017790 3.054330  0.7955506 0.000000       0.000000  
1 1 1 6  0  50  o 1.719225  0.4515471 2.132245       1.970452  4.539445       2.385024  -3.043929      3.497366  2.380202  0.7025422 1.058248  0.5674624 0.000000       0.000000  
1 1 1 6  0  51  o 4.211662  0.3670807 17.77500       2.383594  18.81171       2.886721  15.55369       4.225517  4.223050  0.3471799 4.200274  0.6468841 0.000000       0.000000  
1 1 1 6  0  52  o 2.649995  0.5219166 5.970880       2.512022  11.36198       3.821516  1.869083       3.333373  3.601507  0.7554635 1.698483  0.7203213 0.000000       0.000000  
1 1 1 6  0  53  o 5.814669  0.3013394 36.49558       3.457031  35.41361       4.751578  37.71242       5.039035  5.728299  0.4199330 5.901038  0.4322940 0.000000       0.000000  
1 1 1 6  0  54  o 2.145988  0.5749763 3.949680       2.497139  3.399850       3.343913  4.642875       3.754640  2.011591  0.7780995 2.280386  0.8467301 0.000000       0.000000  
1 1 1 6  0  55  o 3.791233  0.4109105 11.43098       2.280899  8.707896       2.731784  17.69911       4.144618  3.175108  0.5912124 4.407358  0.5708393 0.000000       0.000000  
1 1 1 6  0  56  o 3.790415  0.4423849 14.72286       2.369749  15.19362       2.833700  13.62779       4.321900  3.724574  0.3902087 3.856256  0.7940749 0.000000       0.000000  
1 1 1 6  0  57  o 3.261976  0.5305128 9.808230       2.275891  10.01000       2.723174  9.340837       4.144683  3.369961  0.5199395 3.153991  0.9248991 0.000000       0.000000  
1 1 1 6  0  58  o 2.019615  0.4560657 4.126254       2.066984  6.826051       2.586040  -0.6496525     3.439518  2.805338  0.6723786 1.233893  0.6163527 0.000000       0.000000  
1 1 1 6  0  59  o 2.145500  0.5546185 3.252525       2.187078  1.232768       2.603422  8.096405       4.031733  1.418792  0.6194595 2.872208  0.9201505 0.000000       0.000000  
1 1 1 6  0  60  f 0.000000  0.3486187 18.43844       2.570066  16.21086       3.086278  23.47758       4.641917  0.000000  0.4234953 0.000000  0.5538879 0.000000       0.000000  
1 1 1 6  0  61  o 1.917274  0.4989749 4.007900       2.136072  5.639261       2.662925  1.063869       3.577298  2.446245  0.7463644 1.388303  0.6624529 0.000000       0.000000  
1 1 1 6  1  -60 o 0.8545218 0.2994019 -3.032765      1.714174  -2.271994      1.975482  -5.351365      3.448728  0.7935852 0.3865352 0.9154583 0.4573364 -0.1218731     0.5988038 
1 1 1 6  1  -59 o 1.317082  0.3822972 2.053906       1.621519  2.424081       2.059100  1.449579       2.630935  1.369389  0.5292687 1.264775  0.5517965 0.1046135      0.7645945 
1 1 1 6  1  -58 o 1.002578  0.3249264 -0.4120273     1.467428  0.1926520E-01  1.880589  -1.083423      2.346373  1.009995  0.4521837 0.9951615 0.4667319 0.1483375E-01  0.6498529 
1 1 1 6  1  -57 o 1.450181  0.3894170 2.502255       1.567357  1.760668       2.104752  3.425440       2.348356  1.301357  0.5248367 1.599006  0.5754380 -0.2976496     0.7788340 
1 1 1 6  1  -56 o 1.458859  0.3871680 2.195514       1.601223  0.6825895      2.096868  4.311790       2.479983  1.148273  0.4968297 1.769444  0.5939330 -0.6211704     0.7743360 
1 1 1 6  1  -55 o 3.173130  0.3648013 11.13517       2.003879  9.725083       2.307672  15.45809       4.040543  2.932696  0.3934387 3.413565  0.6144314 -0.4808691     0.7296026 
1 1 1 6  1  -54 o 1.423546  0.4209317 1.581753       1.759972  1.026547       2.025300  3.294078       3.556766  1.203106  0.5030522 1.643985  0.6750351 -0.4408789     0.8418634 
1 1 1 6  1  -53 o 4.022761  0.3208013 19.47982       2.340415  21.42747       2.897233  15.82177       3.970559  4.456607  0.3250492 3.588915  0.5531698 0.8676925      0.6416026 
1 1 1 6  1  -52 o 2.407907  0.4282035 8.000312       2.063046  8.768290       2.455963  6.159442       3.802411  2.769346  0.4434193 2.046467  0.7326747 0.7228796      0.8564069 
1 1 1 6  1  -51 o 2.700654  0.4594903 9.979099       2.626545  12.89795       3.541281  6.410040       3.915899  3.289596  0.5382547 2.111713  0.7448538 1.177883       0.9189806 
1 1 1 6  1  -50 o 1.608872  0.4604752 2.502317       2.290507  2.402777       3.080289  2.625434       3.425707  1.579095  0.6355981 1.638649  0.6664569 -0.5955338E-01 0.9209505 
1 1 1 6  1  -49 o 3.107884  0.3823866 11.12344       2.116907  11.18014       2.546713  10.99667       3.807886  3.227062  0.3945869 2.988707  0.6551177 0.2383559      0.7647732 
1 1 1 6  1  -48 o 11.51935  0.2295719 140.9902       4.897182  144.7426       5.960853  133.1981       8.589648  11.86340  0.2512286 11.17530  0.3843140 0.6881037      0.4591438 
1 1 1 6  1  -47 o 1.388302  0.4082609 1.294420       1.764332  0.5498464      3.355390  1.578955       2.074231  1.423648  0.6220758 1.352956  0.5288946 0.7069230E-01  0.8165218 
1 1 1 6  1  -46 o 1.163738  0.3561899 0.1248607      1.543619  0.9546159      2.237127  -0.6291903     2.132632  1.275725  0.5306567 1.051751  0.4752773 0.2239740      0.7123799 
1 1 1 6  1  -45 f 3.091690  0.3512804 10.71479       2.034246  10.57184       2.554130  10.96278       3.364060  3.130591  0.4079309 3.052788  0.5720000 0.7780266E-01  0.7025608 
1 1 1 6  1  -44 o 7.606339  0.2124144 60.35918       2.800846  60.84629       3.249662  58.95206       5.523285  7.733304  0.2101083 7.479375  0.3692344 0.2539287      0.4248288 
1 1 1 6  1  -43 o 2.405986  0.3733844 5.819501       1.602684  4.873490       1.870913  8.427495       3.106409  2.100921  0.4581674 2.711051  0.5897001 -0.6101294     0.7467688 
1 1 1 6  1  -42 o 1.146266  0.3569494 -0.6255281     1.418113  -1.235375      1.655646  1.054231       2.747772  0.8674121 0.4018427 1.425120  0.5900627 -0.5577081     0.7138988 
1 1 1 6  1  -41 o 5.972233  0.1793298 36.56165       2.064940  37.13676       2.608983  35.59726       3.378480  6.051352  0.2155703 5.893115  0.2866464 0.1582375      0.3586596 
1 1 1 6  1  -40 o 2.035046  0.3870651 4.719136       1.603566  4.791022       2.140343  4.627154       2.421086  2.059613  0.5196247 2.010479  0.5738184 0.4913330E-01  0.7741301 
1 1 1 6  1  -39 o 1.464968  0.3763140 1.882293       1.484931  0.7074862      2.011371  3.289703       2.201504  1.214215  0.5039612 1.715722  0.5589918 -0.5015067     0.7526279 
1 1 1 6  1  -38 o 1.926481  0.3891735 4.246040       1.578101  4.559771       2.213636  3.921815       2.250360  1.996881  0.5408925 1.856081  0.5596957 0.1407993      0.7783470 
1 1 1 6  1  -37 o 4.486717  0.2055012 21.03885       1.764648  22.15949       2.233855  19.17881       2.877942  4.666791  0.2393352 4.306643  0.3341283 0.3601480      0.4110025 
1 1 1 6  1  -36 o 4.939777  0.1941110 24.79317       1.915960  25.92301       2.782641  23.77466       2.641980  5.046217  0.2757156 4.833338  0.2733080 0.2128787      0.3882220 
1 1 1 6  1  -35 o 2.764627  0.2237903 7.830463       1.225490  6.618647       1.736243  9.033557       1.729982  2.546163  0.3409528 2.983091  0.2899647 -0.4369283     0.4475806 
1 1 1 6  1  -34 o 0.7705018 0.2526435 -1.433450      0.9788540 -0.3568890     1.309549  -2.796509      1.473533  0.8702957 0.3841705 0.6707079 0.3282193 0.1995878      0.5052869 
1 1 1 6  1  -33 o 2.534724  0.2441464 6.525472       1.236332  6.153120       1.706584  6.936730       1.793530  2.458556  0.3470704 2.610892  0.3434706 -0.1523364     0.4882928 
1 1 1 6  1  -32 o 2.272607  0.3214642 5.533089       1.417446  4.655496       2.128655  6.232219       1.899930  2.076464  0.5150622 2.468751  0.3847958 -0.3922868     0.6429283 
1 1 1 6  1  -31 o 7.377856  0.1458998 54.81823       2.152847  54.63177       3.040150  55.00577       3.049040  7.365259  0.2063845 7.390453  0.2062824 -0.2519369E-01 0.2917995 
1 1 1 6  1  -30 o 1.167085  0.3176230 0.9462802      1.049401  1.332528       1.545700  0.6160236      1.429282  1.256046  0.4645226 1.078124  0.4333084 0.1779225      0.6352460 
1 1 1 6  1  -29 o 3.194376  0.2168649 10.52233       1.373161  11.19662       1.863612  9.721417       2.031061  3.313066  0.2812518 3.075686  0.3301802 0.2373798      0.4337298 
1 1 1 6  1  -28 o 10.32420  0.1938908 109.3299       3.558233  109.6424       4.176103  108.5020       6.797445  10.40602  0.2006581 10.24237  0.3318296 0.1636419      0.3877816 
1 1 1 6  1  -27 o 3.364728  0.2973137 11.58836       1.653488  11.30418       1.865222  12.63120       3.573097  3.320873  0.2808330 3.408583  0.5241322 -0.8771014E-01 0.5946274 
1 1 1 6  1  -26 o 1.656631  0.3384565 2.884217       1.199347  2.087928       1.594019  3.923169       1.820775  1.426927  0.4761800 1.886334  0.4811068 -0.4594077     0.6769130 
1 1 1 6  1  -25 o 1.291788  0.3730092 0.7923453      1.219992  0.6559169      1.345516  1.422895       2.892652  1.060580  0.4224114 1.522996  0.6149081 -0.4624162     0.7460184 
1 1 1 6  1  -24 o 7.735102  0.1694194 60.41773       2.620627  60.60767       3.738200  60.23417       3.674865  7.746522  0.2412825 7.723681  0.2378960 0.2284145E-01  0.3388388 
1 1 1 6  1  -23 o 7.210384  0.1972589 52.35601       2.702315  53.12179       4.620298  51.95785       3.331583  7.238709  0.3191383 7.182060  0.2319378 0.5664921E-01  0.3945179 
1 1 1 6  1  -22 o 1.564615  0.3436792 2.463254       1.203925  1.878148       1.669544  3.097120       1.737716  1.413910  0.4871233 1.715321  0.4849457 -0.3014106     0.6873583 
1 1 1 6  1  -21 o 13.56734  0.1831042 185.7665       4.950854  195.2895       6.840490  175.2905       7.174581  13.93775  0.2453943 13.19693  0.2718275 0.7408190      0.3662084 
1 1 1 6  1  -20 o 11.67850  0.1770286 136.9314       4.125513  135.6815       5.636097  138.3739       6.055126  11.62281  0.2424584 11.73418  0.2580124 -0.1113615     0.3540572 
1 1 1 6  1  -19 o 9.388477  0.1392704 88.36848       2.614475  85.94520       3.688115  90.81639       3.706809  9.258824  0.1991676 9.518129  0.1947236 -0.2593050     0.2785408 
1 1 1 6  1  -18 o 0.9378828 0.2630262 0.3866824      0.7776417 -0.7370285     1.335793  0.9627485      0.9564190 0.8309087 0.3757533 1.044857  0.3681584 -0.2139482     0.5260524 
1 1 1 6  1  -17 f 4.838540  0.1701755 23.52761       1.642605  21.65954       2.328105  25.37937       2.317916  4.646309  0.2505327 5.030770  0.2303739 -0.3844604     0.3403510 
1 1 1 6  1  -16 o 7.567004  0.1647610 57.41303       2.492538  55.31344       3.508575  59.55235       3.541619  7.427053  0.2362023 7.706955  0.2297677 -0.2799015     0.3295220 
1 1 1 6  1  -15 o 4.425759  0.2504742 21.34389       1.873295  16.56158       3.613116  23.10205       2.190744  4.050875  0.4459674 4.800642  0.2281719 -0.7497673     0.5009484 
1 1 1 6  1  -14 o 1.398386  0.3171493 2.018809       0.9035076 0.7774962      2.179062  2.276520       0.9928771 1.321121  0.5335949 1.475650  0.3429448 -0.1545281     0.6342986 
1 1 1 6  1  -13 o 10.88985  0.2203420 119.5570       4.361424  117.9365       8.046499  120.2311       5.189944  10.82788  0.3715641 10.95183  0.2369442 -0.1239529     0.4406840 
1 1 1 6  1  -12 o 13.04006  0.1743154 170.4730       4.546117  170.7172       6.446263  170.2314       6.412234  13.04929  0.2469967 13.03084  0.2460408 0.1845074E-01  0.3486308 
1 1 1 6  1  -11 o 6.442176  0.1825884 40.61450       2.308663  36.78604       2.942783  46.74217       3.723004  6.057868  0.2428894 6.826484  0.2726882 -0.7686157     0.3651768 
1 1 1 6  1  -10 f 0.6459979 0.2080849 -0.5585296     0.5936493 -0.7116437     0.8266214 -0.3954497     0.8530985 0.6131008 0.2839973 0.6788949 0.3042085 -0.6579405E-01 0.4161697 
1 1 1 6  1  -9  o 12.54098  0.2265327 157.9100       5.681707  158.0964       8.069204  157.7268       8.001518  12.54814  0.3215300 12.53383  0.3191969 0.1431084E-01  0.4530653 
1 1 1 6  1  -8  o 11.23759  0.3100355 126.7549       6.968104  0.000000       0.000000  126.7549       6.968104  ?         ?         11.23759  0.3100355 ?              ?         
1 1 1 6  1  -7  o 10.47209  0.3047162 110.0553       6.382030  0.000000       0.000000  110.0553       6.382030  ?         ?         10.47209  0.3047162 ?              ?         
1 1 1 6  1  -6  o 3.030331  0.2950847 9.213415       1.788409  0.000000       0.000000  9.213415       1.788409  ?         ?         3.030331  0.2950847 ?              ?         
1 1 1 6  1  -5  o 7.476766  0.2884188 56.07844       4.312880  0.000000       0.000000  56.07844       4.312880  ?         ?         7.476766  0.2884188 ?              ?         
1 1 1 6  1  -4  o 7.505989  0.2881380 56.51628       4.325522  0.000000       0.000000  56.51628       4.325522  ?         ?         7.505989  0.2881380 ?              ?         
1 1 1 6  1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  1  1   o 4.444558  0.3754081 19.85843       3.337046  0.000000       0.000000  19.85843       3.337046  ?         ?         4.444558  0.3754081 ?              ?         
1 1 1 6  1  2   o 1.120702  0.3263473 0.1905271      1.211373  1.048693       1.762468  -0.5778664     1.667736  1.267941  0.4897742 0.9734622 0.4314296 0.2944785      0.6526946 
1 1 1 6  1  3   o 4.102306  0.3843855 16.92232       3.153734  0.000000       0.000000  16.92232       3.153734  ?         ?         4.102306  0.3843855 ?              ?         
1 1 1 6  1  4   o 13.03813  0.2277031 170.3474       5.633634  169.6782       6.940046  171.6405       9.646721  13.00861  0.2667481 13.06764  0.3691073 -0.5902195E-01 0.4554062 
1 1 1 6  1  5   o 17.31833  0.2855644 300.8526       9.891000  300.8526       9.891000  0.000000       0.000000  17.31833  0.2855644 ?         ?         ?              ?         
1 1 1 6  1  6   o 1.715996  0.3635812 2.746524       1.411527  4.499034       2.139336  1.395425       1.878419  2.070380  0.5179456 1.361612  0.5103897 0.7087685      0.7271625 
1 1 1 6  1  7   o 8.036372  0.3464601 64.88073       5.568565  0.000000       0.000000  64.88073       5.568565  ?         ?         8.036372  0.3464601 ?              ?         
1 1 1 6  1  8   o 17.32880  0.2808963 302.0831       9.733418  304.3448       13.91917  299.9189       13.61610  17.39148  0.4001720 17.26612  0.3943011 0.1253662      0.5617927 
1 1 1 6  1  9   o 8.582304  0.2150331 72.98327       3.494129  76.82305       6.073609  71.08375       4.271841  8.744145  0.3472957 8.420463  0.2536583 0.3236828      0.4300661 
1 1 1 6  1  10  o 1.709957  0.3275162 2.297682       1.256452  5.555541       2.116491  0.5247293      1.561345  2.305166  0.4748800 1.114747  0.4511722 1.190419       0.6550323 
1 1 1 6  1  11  o 7.813791  0.2146766 59.93756       3.148458  65.15598       5.608561  57.53637       3.804474  8.052040  0.3482696 7.575541  0.2511025 0.4764986      0.4293531 
1 1 1 6  1  12  o 11.94521  0.1803831 143.0694       4.309338  142.0865       6.071273  144.0674       6.117640  11.90387  0.2550125 11.98654  0.2551879 -0.8266926E-01 0.3607662 
1 1 1 6  1  13  o 6.939671  0.1771489 48.26633       2.457988  46.69099       3.438302  49.91295       3.515216  6.823807  0.2519343 7.055535  0.2491105 -0.2317276     0.3542978 
1 1 1 6  1  14  o 3.674830  0.2162642 13.56936       1.587986  12.90465       2.246918  14.23270       2.244588  3.584474  0.3134237 3.765186  0.2980713 -0.1807115     0.4325285 
1 1 1 6  1  15  o 10.07728  0.1755646 101.8586       3.537877  100.5340       5.024939  103.1608       4.981965  10.01199  0.2509460 10.14257  0.2455967 -0.1305809     0.3511291 
1 1 1 6  1  16  o 8.936741  0.2148726 79.83000       3.611289  81.40703       6.315118  79.06371       4.402082  8.995197  0.3510272 8.878285  0.2479129 0.1169119      0.4297451 
1 1 1 6  1  17  o 4.393000  0.4415867 19.49660       3.879781  0.000000       0.000000  19.49660       3.879781  ?         ?         4.393000  0.4415867 ?              ?         
1 1 1 6  1  18  o 1.308339  0.3955588 -0.5307078     1.901125  -2.015108      2.591942  1.197780       2.796939  1.098058  0.5066094 1.518620  0.6076297 -0.4205621     0.7911175 
1 1 1 6  1  19  o 3.808797  0.3344381 14.67366       2.543742  13.69730       3.496367  15.77163       3.707717  3.674254  0.4757928 3.943339  0.4701240 -0.2690845     0.6688762 
1 1 1 6  1  20  o 8.837024  0.2187122 78.11752       3.579273  77.25163       4.302626  80.06320       6.449670  8.769650  0.2453134 8.904397  0.3621621 -0.1347466     0.4374244 
1 1 1 6  1  21  o 9.782343  0.1562407 96.55900       2.969580  94.14945       4.775249  98.07841       3.791980  9.677201  0.2467267 9.887485  0.1917565 -0.2102833     0.3124814 
1 1 1 6  1  22  o 3.143636  0.2452102 10.05036       1.534771  10.67480       2.119428  9.361879       2.225437  3.249015  0.3261648 3.038257  0.3662359 0.2107582      0.4904204 
1 1 1 6  1  23  o 6.560869  0.1623880 42.31038       2.043818  46.98459       3.490704  39.87213       2.521147  6.824366  0.2557530 6.297372  0.2001745 0.5269938      0.3247759 
1 1 1 6  1  24  o 5.228071  0.1954626 27.67844       2.042778  28.06787       2.943253  27.31650       2.837497  5.262747  0.2796308 5.193394  0.2731833 0.6935310E-01  0.3909252 
1 1 1 6  1  25  o 4.143593  0.2206986 17.56417       1.822618  15.86024       2.570871  19.28598       2.584323  3.937132  0.3264903 4.350055  0.2970448 -0.4129236     0.4413973 
1 1 1 6  1  26  o 2.928496  0.2686668 8.926297       1.569794  8.756587       2.286467  9.077621       2.159056  2.897764  0.3945225 2.959228  0.3648005 -0.6146336E-01 0.5373336 
1 1 1 6  1  27  o 5.287611  0.1857606 28.57246       1.964348  28.39342       2.786826  28.74924       2.769273  5.270422  0.2643836 5.304800  0.2610158 -0.3437853E-01 0.3715211 
1 1 1 6  1  28  o 5.462693  0.1918662 30.52497       2.096197  30.53716       2.959230  30.51271       2.969738  5.464034  0.2707917 5.461352  0.2718867 0.2681732E-02  0.3837324 
1 1 1 6  1  29  o 2.433778  0.3182616 6.393890       1.491877  6.286306       2.087684  6.506163       2.132702  2.412707  0.4491724 2.454849  0.4510053 -0.4214239E-01 0.6365231 
1 1 1 6  1  30  o 2.941093  0.2060226 9.018935       1.175636  10.05626       1.548676  7.608189       1.806041  3.152748  0.2456073 2.729438  0.3308449 0.4233100      0.4120453 
1 1 1 6  1  31  f 3.662981  0.2216643 15.51652       1.357180  9.915898       2.483524  17.90120       1.620560  3.107919  0.3995477 4.218042  0.1920985 -1.110124      0.4433286 
1 1 1 6  1  32  o 10.99935  0.1450120 122.1877       3.007026  120.4664       5.187863  123.0586       3.690138  10.92892  0.2373456 11.06978  0.1666763 -0.1408558     0.2900240 
1 1 1 6  1  33  o 5.387725  0.1344420 29.07509       1.429734  29.84876       2.220815  28.52746       1.868436  5.446541  0.2038739 5.328908  0.1753114 0.1176333      0.2688840 
1 1 1 6  1  34  o 2.833194  0.2069080 8.200298       1.152410  10.04306       1.644705  6.423056       1.615204  3.152289  0.2608748 2.514100  0.3212290 0.6381888      0.4138161 
1 1 1 6  1  35  o 5.371272  0.1497761 29.08545       1.608800  29.59207       2.275985  28.57954       2.274389  5.418384  0.2100243 5.324160  0.2135913 0.9422445E-01  0.2995521 
1 1 1 6  1  36  o 5.413540  0.1500700 29.64958       1.622557  31.35530       2.290501  27.93146       2.298806  5.571759  0.2055456 5.255322  0.2187122 0.3164377      0.3001400 
1 1 1 6  1  37  o 5.092857  0.1667576 26.29469       1.653584  26.73982       2.670499  26.01789       2.105859  5.118199  0.2608826 5.067514  0.2077803 0.5068493E-01  0.3335152 
1 1 1 6  1  38  o 1.564279  0.3283367 2.625261       1.068767  2.981909       1.785523  2.426131       1.334179  1.639983  0.4994527 1.488576  0.4263414 0.1514074      0.6566734 
1 1 1 6  1  39  o 3.554996  0.1965254 12.64319       1.365901  14.74566       2.233534  11.38717       1.726340  3.777749  0.2956170 3.332242  0.2590359 0.4455070      0.3930509 
1 1 1 6  1  40  o 6.518894  0.1550992 42.92601       1.976564  44.37949       3.169314  42.00083       2.528551  6.598397  0.2401578 6.439390  0.1963346 0.1590071      0.3101985 
1 1 1 6  1  41  o 1.534013  0.3071934 2.449276       0.9769384 3.230218       1.554885  1.939908       1.255755  1.714205  0.4483998 1.353821  0.4200104 0.3603839      0.6143868 
1 1 1 6  1  42  o 1.352234  0.3163741 1.795808       0.9611921 2.264061       1.626018  1.544295       1.191697  1.468658  0.4804991 1.235809  0.4116928 0.2328489      0.6327482 
1 1 1 6  1  43  o 1.637260  0.3116751 2.899908       1.030956  3.282160       1.612016  2.635352       1.341074  1.722277  0.4594885 1.552243  0.4212314 0.1700343      0.6233503 
1 1 1 6  1  44  o 1.456828  0.3093318 2.336520       0.9623519 2.151880       1.561951  2.449498       1.221800  1.421481  0.4712231 1.492175  0.4008660 -0.7069433E-01 0.6186637 
1 1 1 6  1  45  o 3.728204  0.2048483 14.36512       1.490247  14.84751       2.398684  14.06188       1.901817  3.763946  0.3186395 3.692462  0.2575270 0.7148457E-01  0.4096965 
1 1 1 6  1  46  o 2.017627  0.3226807 4.452356       1.242224  5.565281       2.046472  3.803046       1.563143  2.202212  0.4783309 1.833043  0.4332331 0.3691690      0.6453615 
1 1 1 6  1  47  o 3.742757  0.2132764 15.18548       1.495505  12.67647       2.469635  16.63826       1.879243  3.457897  0.3571007 4.027617  0.2332947 -0.5697203     0.4265528 
1 1 1 6  1  48  o 6.019883  0.1648705 37.09853       1.871891  37.20605       3.234432  37.04438       2.295354  6.002306  0.2694325 6.037460  0.1900927 -0.3515434E-01 0.3297410 
1 1 1 6  1  49  o 3.971941  0.1966086 16.28953       1.558269  15.43803       2.117918  17.29452       2.300885  3.861103  0.2742633 4.082780  0.2817791 -0.2216775     0.3932173 
1 1 1 6  1  50  o 0.9996444 0.3017469 0.2616598      1.054029  0.2663785      1.632670  0.2582878      1.380185  1.034389  0.4428542 0.9648999 0.4099816 0.6948900E-01  0.6034938 
1 1 1 6  1  51  o 1.320798  0.3405617 1.864891       1.159000  1.517662       1.920750  2.063708       1.453417  1.286697  0.5071413 1.354899  0.4546831 -0.6820214E-01 0.6811234 
1 1 1 6  1  52  o 2.320273  0.3580733 7.017117       1.564713  4.993016       2.745995  7.990310       1.904072  1.933199  0.6238661 2.707347  0.3516491 -0.7741488     0.7161466 
1 1 1 6  1  53  o 5.188661  0.2043893 28.19863       2.051003  30.21031       3.400923  27.04880       2.571189  5.296443  0.3210573 5.080879  0.2530260 0.2155638      0.4087786 
1 1 1 6  1  54  o 1.072664  0.3306735 -0.3198144     1.502054  -3.264885      2.424755  1.514045       1.913388  0.8795992 0.4283886 1.265728  0.5038484 -0.3861293     0.6613471 
1 1 1 6  1  55  o 2.361238  0.2848627 6.347481       1.296094  6.692160       2.021724  6.106977       1.688787  2.376243  0.4416606 2.346234  0.3598931 0.3000879E-01  0.5697255 
1 1 1 6  1  56  o 3.170778  0.2244835 10.55173       1.386975  12.90702       2.299494  9.204844       1.738900  3.422352  0.3359522 2.919204  0.2978381 0.5031486      0.4489671 
1 1 1 6  1  57  o 2.088771  0.3228889 5.254234       1.294037  5.917925       2.035485  4.804042       1.676423  2.180699  0.4797363 1.996844  0.4322986 0.1838551      0.6457779 
1 1 1 6  1  58  o 1.429783  0.3306069 1.775420       1.295387  4.965685       2.030257  -0.4150599     1.682315  1.947220  0.5138432 0.9123452 0.4161357 1.034875       0.6612138 
1 1 1 6  1  59  o 1.107438  0.3365087 0.6731024      1.414612  -0.6876076     2.113745  1.776948       1.903812  0.9656172 0.4496169 1.249260  0.5007964 -0.2836425     0.6730174 
1 1 1 6  1  60  o 2.592026  0.3002165 8.375519       1.517736  7.562151       2.098670  9.267336       2.197548  2.423257  0.4495800 2.760794  0.3979921 -0.3375371     0.6004331 
1 1 1 6  2  -60 o 4.407602  0.2163261 22.01743       1.905535  21.04799       2.684301  23.00223       2.705491  4.299064  0.3121960 4.516140  0.2995358 -0.2170753     0.4326523 
1 1 1 6  2  -59 o 1.399906  0.3711635 2.475849       1.528339  4.350284       2.207149  0.7491578      2.118379  1.698445  0.5600175 1.101366  0.4872676 0.5970795      0.7423270 
1 1 1 6  2  -58 o 1.291850  0.3705976 1.878000       1.498228  1.615633       2.142435  2.129107       2.095957  1.252919  0.5200813 1.330781  0.5280963 -0.7786214E-01 0.7411952 
1 1 1 6  2  -57 o 3.089353  0.2695228 10.92875       1.657370  9.884784       2.349502  11.96278       2.338289  2.920149  0.4022914 3.258557  0.3587921 -0.3384078     0.5390456 
1 1 1 6  2  -56 o 1.887702  0.3958474 5.000713       1.685124  6.024115       2.175224  3.464688       2.664896  2.174244  0.5091798 1.601159  0.6062316 0.5730852      0.7916949 
1 1 1 6  2  -55 o 2.051140  0.3615032 5.557279       1.540947  7.080431       2.078194  3.697169       2.296592  2.435931  0.4428852 1.666349  0.5714814 0.7695818      0.7230064 
1 1 1 6  2  -54 o 1.825056  0.3891681 4.111640       1.522380  3.160973       1.937563  5.645432       2.461075  1.585271  0.5247996 2.064842  0.5747977 -0.4795703     0.7783361 
1 1 1 6  2  -53 o 1.671232  0.3601935 3.486222       1.323981  3.038320       1.971367  3.854251       1.786970  1.569933  0.5295250 1.772532  0.4884266 -0.2025992     0.7203869 
1 1 1 6  2  -52 o 4.723581  0.1875030 23.49715       1.769652  22.70472       2.525697  24.26133       2.480253  4.638961  0.2722265 4.808202  0.2579190 -0.1692414     0.3750060 
1 1 1 6  2  -51 o 1.703337  0.3994780 3.210278       1.546623  5.393126       2.684100  2.125265       1.892364  2.018957  0.6118093 1.387717  0.5138290 0.6312394      0.7989561 
1 1 1 6  2  -50 o 1.244489  0.3712326 0.4989905      1.564659  2.251443       2.575555  -0.5260864     1.969817  1.483605  0.5864603 1.005373  0.4553228 0.4782313      0.7424651 
1 1 1 6  2  -49 o 1.065608  0.3495382 -0.7796754     1.532148  -2.638477      3.386569  -0.3012937     1.718030  1.153523  0.5469701 0.9776928 0.4353523 0.1758305      0.6990764 
1 1 1 6  2  -48 o 3.066915  0.3371202 9.087096       1.847510  13.68966       3.778110  7.640622       2.118020  3.466476  0.5449497 2.667354  0.3970265 0.7991226      0.6742405 
1 1 1 6  2  -47 o 4.720622  0.1984578 23.33806       1.797331  22.06453       2.944778  24.09412       2.268969  4.592112  0.3206344 4.849131  0.2339562 -0.2570190     0.3969155 
1 1 1 6  2  -46 o 1.582635  0.4120280 2.647757       1.703795  2.597012       2.246763  2.716431       2.613714  1.557104  0.5625139 1.608166  0.6022013 -0.5106211E-01 0.8240560 
1 1 1 6  2  -45 o 2.177293  0.4632577 5.184266       1.793955  4.709221       1.971635  7.469264       4.324164  2.014502  0.4933009 2.340085  0.7842735 -0.3255827     0.9265153 
1 1 1 6  2  -44 o 6.915498  0.2352741 47.11916       2.662999  44.85794       2.976397  56.19229       5.962080  6.619308  0.2248269 7.211689  0.4133623 -0.5923805     0.4705481 
1 1 1 6  2  -43 o 4.697623  0.2561800 22.73070       2.348435  21.12632       2.969254  25.41095       3.837798  4.500663  0.3298684 4.894584  0.3920454 -0.3939204     0.5123600 
1 1 1 6  2  -42 o 1.060552  0.3391864 -0.8391858     1.533988  -0.3781095     1.991131  -1.512458      2.406073  1.065762  0.4719169 1.055341  0.4873233 0.1042163E-01  0.6783727 
1 1 1 6  2  -41 o 2.139048  0.4242968 5.120924       1.836723  4.780370       2.300624  5.719508       3.050109  2.057678  0.5489031 2.220418  0.6471604 -0.1627402     0.8485937 
1 1 1 6  2  -40 o 2.640667  0.3886877 7.748605       1.930597  7.785046       2.387535  7.679769       3.281444  2.711686  0.4402308 2.569648  0.6407102 0.1420383      0.7773755 
1 1 1 6  2  -39 o 1.298070  0.3827441 0.8279902      1.409259  0.9304720      3.055637  0.8003026      1.588261  1.456301  0.6139218 1.139838  0.4572442 0.3164634      0.7654883 
1 1 1 6  2  -38 o 1.785274  0.3213408 4.037345       1.578618  -3.160810      3.183894  6.383680       1.817787  1.106433  0.5262965 2.464114  0.3688519 -1.357681      0.6426817 
1 1 1 6  2  -37 o 1.697713  0.4025908 3.292575       1.593882  1.514498       3.248879  3.856178       1.829130  1.545189  0.6408461 1.850237  0.4874770 -0.3050482     0.8051817 
1 1 1 6  2  -36 o 1.457753  0.3179272 2.095711       1.114573  3.553126       1.605413  0.7396057      1.548609  1.795122  0.4484583 1.120384  0.4507726 0.6747382      0.6358544 
1 1 1 6  2  -35 o 1.455087  0.3400333 2.149841       1.161766  1.695101       1.625049  2.625226       1.661529  1.342544  0.4791552 1.567630  0.4825981 -0.2250855     0.6800666 
1 1 1 6  2  -34 f 2.053097  0.3188851 4.507492       1.269650  4.918699       1.893345  4.171477       1.711506  2.137731  0.4567063 1.968463  0.4451632 0.1692677      0.6377702 
1 1 1 6  2  -33 o 5.992141  0.1762242 36.15208       2.069063  35.70531       2.663678  36.83175       3.285346  5.951374  0.2237868 6.032907  0.2722854 -0.8153391E-01 0.3524484 
1 1 1 6  2  -32 o 4.403068  0.2177158 19.66418       1.916966  19.64417       2.733072  19.68355       2.689454  4.400327  0.3105533 4.405809  0.3052168 -0.5482197E-02 0.4354315 
1 1 1 6  2  -31 o 4.804043  0.1675746 23.19110       1.607146  24.73134       2.359878  21.85883       2.194787  4.952063  0.2382722 4.656024  0.2356932 0.2960391      0.3351491 
1 1 1 6  2  -30 o 1.805416  0.3382990 3.376833       1.248132  4.518606       1.918797  2.539388       1.643302  2.049741  0.4770127 1.561091  0.4798373 0.4886507      0.6765981 
1 1 1 6  2  -29 o 5.043638  0.1637593 25.67964       1.650333  27.18276       2.351789  24.22135       2.316460  5.190064  0.2265665 4.897212  0.2365080 0.2928519      0.3275186 
1 1 1 6  2  -28 o 4.559008  0.1919599 21.32890       1.713115  22.26147       2.236254  20.00422       2.665233  4.689100  0.2384524 4.428915  0.3008901 0.2601857      0.3839198 
1 1 1 6  2  -27 o 2.051413  0.3450635 4.660761       1.395516  4.867231       1.940892  4.439783       2.007930  2.103349  0.4728729 1.999478  0.5026594 0.1038715      0.6901270 
1 1 1 6  2  -26 o 1.166645  0.3247108 0.7490495      1.100640  0.1858521      1.392037  1.688340       1.797714  0.9755623 0.4129814 1.357727  0.5011934 -0.3821648     0.6494216 
1 1 1 6  2  -25 o 5.361843  0.2090986 30.28741       2.009240  31.36964       2.391993  27.69387       3.702928  5.561695  0.2150417 5.161991  0.3586725 0.3997035      0.4181972 
1 1 1 6  2  -24 o 6.548253  0.1616421 42.98412       2.077042  45.82967       3.314798  41.14469       2.665118  6.717625  0.2467240 6.378882  0.2089017 0.3387427      0.3232841 
1 1 1 6  2  -23 o 8.002462  0.1413393 64.55914       2.261676  66.39448       3.223336  62.77930       3.174216  8.114888  0.1986063 7.890036  0.2011534 0.2248521      0.2826786 
1 1 1 6  2  -22 o 2.798500  0.2088609 8.003510       1.159844  8.867324       1.610107  7.071800       1.672188  2.959657  0.2720090 2.637342  0.3170214 0.3223145      0.4177218 
1 1 1 6  2  -21 o 3.931646  0.2093043 16.14385       1.532032  17.16864       1.889227  14.17561       2.618220  4.128991  0.2287759 3.734301  0.3505636 0.3946905      0.4186087 
1 1 1 6  2  -20 o 5.556255  0.1858841 30.91627       2.049638  29.69965       2.712126  32.53644       3.129780  5.431566  0.2496634 5.680943  0.2754630 -0.2493773     0.3717683 
1 1 1 6  2  -19 o 2.262949  0.2887989 5.045270       1.255758  3.961874       1.599037  6.788592       2.028400  1.938230  0.4242706 2.587668  0.3919359 -0.6494379     0.5775979 
1 1 1 6  2  -18 o 1.088825  0.3067240 0.6148448      0.9114935 0.8045359      1.754501  0.5447213      1.066748  1.214294  0.4827584 0.9633554 0.3785006 0.2509388      0.6134479 
1 1 1 6  2  -17 o 10.89893  0.1843359 115.7606       3.668237  128.0967       6.900117  110.9007       4.330945  11.28210  0.3057994 10.51576  0.2059264 0.7663393      0.3686719 
1 1 1 6  2  -16 o 5.609396  0.1880590 32.03684       1.931629  30.49811       3.486078  32.71858       2.320411  5.505883  0.3165775 5.712910  0.2030849 -0.2070270     0.3761181 
1 1 1 6  2  -15 o 3.952594  0.1699518 15.71817       1.330037  15.33788       2.016143  16.01120       1.769762  3.909193  0.2578720 3.995996  0.2214419 -0.8680248E-01 0.3399036 
1 1 1 6  2  -14 o 1.207653  0.2883234 1.421659       0.9337275 -3.051768      2.403220  2.217019       1.013340  0.9598486 0.4567659 1.455457  0.3519750 -0.4956087     0.5766468 
1 1 1 6  2  -13 o 8.407006  0.2241150 72.14748       3.391429  68.43314       6.293835  73.66724       4.025903  8.242744  0.3817803 8.571268  0.2348488 -0.3285236     0.4482300 
1 1 1 6  2  -12 o 6.633659  0.2201590 45.49673       2.386656  41.96613       5.073825  46.49988       2.704547  6.454582  0.3930405 6.812736  0.1984920 -0.3581533     0.4403180 
1 1 1 6  2  -11 o 9.511557  0.1911748 89.87008       3.540327  86.99149       4.484412  94.63247       5.768034  9.314655  0.2407181 9.708458  0.2970623 -0.3938026     0.3823496 
1 1 1 6  2  -10 o 1.835766  0.2849258 3.384163       1.057052  2.049255       1.419457  5.046085       1.583806  1.431317  0.4469593 2.240215  0.3534942 -0.8088979     0.5698515 
1 1 1 6  2  -9  o 4.136500  0.2141302 17.22949       1.765839  16.28218       2.554132  18.09690       2.444049  4.026467  0.3171679 4.246533  0.2877699 -0.2200661     0.4282605 
1 1 1 6  2  -8  o 20.35466  0.2749573 416.9007       11.19263  423.2351       15.91397  410.7002       15.74492  20.50792  0.3879957 20.20139  0.3896990 0.3065319      0.5499145 
1 1 1 6  2  -7  o 2.495489  0.3209147 6.253927       1.601679  0.000000       0.000000  6.253927       1.601679  ?         ?         2.495489  0.3209147 ?              ?         
1 1 1 6  2  -6  o 2.449458  0.3150281 6.024162       1.543296  0.000000       0.000000  6.024162       1.543296  ?         ?         2.449458  0.3150281 ?              ?         
1 1 1 6  2  -5  o 8.981883  0.2993650 80.96746       5.377722  0.000000       0.000000  80.96746       5.377722  ?         ?         8.981883  0.2993650 ?              ?         
1 1 1 6  2  -4  o 12.96705  0.3233758 168.8498       8.386459  0.000000       0.000000  168.8498       8.386459  ?         ?         12.96705  0.3233758 ?              ?         
1 1 1 6  2  -3  o 11.74785  0.3157134 138.5600       7.417908  0.000000       0.000000  138.5600       7.417908  ?         ?         11.74785  0.3157134 ?              ?         
1 1 1 6  2  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  2  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  2  0   o 16.14290  0.3938009 262.1929       12.71418  0.000000       0.000000  262.1929       12.71418  ?         ?         16.14290  0.3938009 ?              ?         
1 1 1 6  2  1   o 14.23896  0.2710191 204.1376       7.709679  195.1828       10.97522  212.8611       10.83245  13.92804  0.3939972 14.54989  0.3722520 -0.6218529     0.5420381 
1 1 1 6  2  2   o 2.456958  0.3507868 6.336595       1.688622  4.209291       2.384167  8.477892       2.391997  2.011996  0.5677551 2.901920  0.4121403 -0.8899240     0.7015736 
1 1 1 6  2  3   o 10.37617  0.3561204 108.2090       7.390333  0.000000       0.000000  108.2090       7.390333  ?         ?         10.37617  0.3561204 ?              ?         
1 1 1 6  2  4   o 13.30684  0.2630768 178.1514       6.997102  174.5076       10.00630  181.6380       9.788102  13.17206  0.3798303 13.44161  0.3640970 -0.2695475     0.5261537 
1 1 1 6  2  5   o 7.465837  0.2492638 56.10151       3.716405  53.62809       5.317964  58.46254       5.195748  7.303515  0.3640688 7.628159  0.3405637 -0.3246436     0.4985276 
1 1 1 6  2  6   o 3.526820  0.2999022 12.65240       2.090793  11.52334       3.115988  13.57701       2.819804  3.379972  0.4609486 3.673667  0.3837861 -0.2936945     0.5998045 
1 1 1 6  2  7   o 3.415982  0.3481656 12.31846       2.222679  15.86075       3.104063  8.591014       3.184154  3.970060  0.3909340 2.861904  0.5762358 1.108156       0.6963311 
1 1 1 6  2  8   o 17.98317  0.2500282 324.0991       8.441080  327.9827       14.78279  322.2202       10.28215  18.04681  0.4095680 17.91953  0.2868978 0.1272736      0.5000563 
1 1 1 6  2  9   o 8.456431  0.2660244 71.78635       4.494230  68.35693       6.184845  75.62302       6.541764  8.243057  0.3751548 8.669806  0.3772728 -0.4267483     0.5320488 
1 1 1 6  2  10  o 1.353565  0.3485296 1.451171       1.303051  -0.5728144     2.327797  2.374817       1.572513  1.174669  0.5155804 1.532461  0.4691145 -0.3577923     0.6970593 
1 1 1 6  2  11  o 7.109128  0.1797586 50.65995       2.555030  48.97095       3.569240  52.43510       3.659153  6.987567  0.2553993 7.230688  0.2530293 -0.2431211     0.3595173 
1 1 1 6  2  12  o 6.124221  0.1826297 37.62464       2.236313  37.63246       3.126369  37.61644       3.200172  6.125100  0.2552096 6.123342  0.2613093 0.1758575E-02  0.3652595 
1 1 1 6  2  13  f 11.75435  0.2563316 138.6142       6.026024  0.000000       0.000000  138.6142       6.026024  ?         ?         11.75435  0.2563316 ?              ?         
1 1 1 6  2  14  o 3.234157  0.2863553 9.889760       1.757811  12.67396       3.141675  8.620934       2.120857  3.542089  0.4434777 2.926226  0.3623878 0.6158628      0.5727105 
1 1 1 6  2  15  o 9.541065  0.2177996 91.84361       3.926018  90.47618       6.743761  92.54466       4.828653  9.478852  0.3557267 9.603277  0.2514066 -0.1244249     0.4355993 
1 1 1 6  2  16  o 15.33315  0.2715489 237.4875       8.313745  243.3879       11.52429  231.0844       12.00527  15.53654  0.3708771 15.12976  0.3967435 0.4067774      0.5430978 
1 1 1 6  2  17  o 2.984128  0.3280387 9.680882       1.599352  8.243083       3.175759  10.16946       1.851252  2.788463  0.5879629 3.179794  0.2910962 -0.3913305     0.6560773 
1 1 1 6  2  18  o 1.313408  0.3810063 0.6082885      1.479029  0.4240581      1.760601  1.050092       2.726436  1.149313  0.4737743 1.477504  0.5968258 -0.3281915     0.7620125 
1 1 1 6  2  19  o 5.157377  0.2709621 28.51936       2.418358  30.36619       2.845350  23.71365       4.589869  5.494000  0.2589506 4.820755  0.4760530 0.6732459      0.5419242 
1 1 1 6  2  20  o 6.283535  0.1838013 39.74652       2.308939  38.24151       3.225822  41.32761       3.306332  6.161313  0.2617804 6.405758  0.2580750 -0.2444448     0.3676026 
1 1 1 6  2  21  o 3.920529  0.2212691 15.56785       1.734653  15.98183       2.477253  15.16959       2.429775  3.971823  0.3118534 3.869235  0.3139864 0.1025882      0.4425382 
1 1 1 6  2  22  o 1.641934  0.3765121 2.737527       1.419615  3.229791       2.059522  2.291921       1.959490  1.749049  0.5371066 1.534818  0.5277895 0.2142311      0.7530241 
1 1 1 6  2  23  o 5.055302  0.1967801 25.96858       1.988488  24.84722       2.795699  27.11673       2.828889  4.943551  0.2827623 5.167054  0.2737430 -0.2235031     0.3935603 
1 1 1 6  2  24  o 4.869633  0.2058762 22.12452       1.777988  19.95769       2.040844  28.94846       3.621717  4.437470  0.2299558 5.301795  0.3415557 -0.8643250     0.4117523 
1 1 1 6  2  25  o 6.907583  0.2305289 50.19047       2.497375  50.80960       2.788802  47.68390       5.611328  7.086277  0.1967748 6.728889  0.4169580 0.3573880      0.4610578 
1 1 1 6  2  26  o 1.146996  0.3158399 -0.9507927E-01 1.215455  2.414372       1.839972  -2.037938      1.618983  1.518782  0.5115773 0.7752086 0.3705508 0.7435739      0.6316797 
1 1 1 6  2  27  o 6.748824  0.1670564 46.00456       2.184455  47.32057       3.582722  45.22581       2.756002  6.812692  0.2629447 6.684956  0.2061346 0.1277361      0.3341128 
1 1 1 6  2  28  o 3.235417  0.2366324 10.98526       1.415452  9.999393       2.471835  11.46626       1.726556  3.108835  0.3975500 3.361999  0.2567751 -0.2531645     0.4732647 
1 1 1 6  2  29  o 0.9807769 0.3024141 -0.6152705E-01 1.051396  -3.712699      2.590983  0.6582133      1.150367  0.9527804 0.4588863 1.008773  0.3940057 -0.5599290E-01 0.6048282 
1 1 1 6  2  30  o 3.501193  0.1943557 12.59004       1.334040  11.30355       2.036221  13.55750       1.765783  3.337313  0.3050689 3.665072  0.2408933 -0.3277588     0.3887115 
1 1 1 6  2  31  o 5.038940  0.1567780 25.60148       1.578473  26.40371       2.209081  24.76463       2.256263  5.120652  0.2157031 4.957228  0.2275731 0.1634235      0.3135560 
1 1 1 6  2  32  o 6.698120  0.1660908 46.10585       2.129430  48.53392       2.692240  42.04865       3.480144  6.947011  0.1937697 6.449228  0.2698109 0.4977827      0.3321816 
1 1 1 6  2  33  f 5.875750  0.1467119 34.75577       1.723524  36.02076       2.456991  33.53027       2.418331  5.981390  0.2053863 5.770109  0.2095568 0.2112813      0.2934239 
1 1 1 6  2  34  o 2.025553  0.3477198 4.527948       1.367223  4.816089       1.721158  4.035195       2.250778  2.124597  0.4199413 1.926509  0.5543333 0.1980882      0.6954396 
1 1 1 6  2  35  o 2.692548  0.3416391 8.429349       1.715657  12.14191       2.354056  4.223256       2.505643  3.433640  0.3427931 1.951456  0.5910686 1.482184       0.6832783 
1 1 1 6  2  36  o 1.233654  0.3655171 -0.3155624     1.392655  -1.248820      1.614841  2.393190       2.751145  0.8512528 0.3952384 1.616054  0.6149778 -0.7648016     0.7310343 
1 1 1 6  2  37  o 3.174365  0.2350882 10.59225       1.473758  8.921909       2.115209  12.16815       2.054533  2.916861  0.3625830 3.431868  0.2993316 -0.5150070     0.4701764 
1 1 1 6  2  38  o 0.9452015 0.2974485 -0.8888482     1.196067  -2.219004      1.664422  0.5315076      1.719930  0.7715247 0.3706205 1.118878  0.4653416 -0.3473535     0.5948970 
1 1 1 6  2  39  o 3.386724  0.2329836 11.97029       1.564855  13.17241       2.162451  10.64871       2.267353  3.575846  0.3023691 3.197600  0.3545398 0.3782461      0.4659673 
1 1 1 6  2  40  o 4.937729  0.1656477 24.80507       1.632440  25.09837       2.245558  24.47634       2.377310  4.971558  0.2258404 4.903899  0.2423898 0.6765890E-01  0.3312955 
1 1 1 6  2  41  o 7.103901  0.1465510 51.11454       2.082068  51.75863       2.959988  50.48377       2.929232  7.148285  0.2070419 7.059517  0.2074669 0.8876801E-01  0.2931021 
1 1 1 6  2  42  o 1.019838  0.3026052 0.1755686      1.081997  0.8937236      1.449123  -0.7292114     1.626551  1.125090  0.4414372 0.9145865 0.4140202 0.2105034      0.6052104 
1 1 1 6  2  43  o 1.252000  0.3378612 1.097852       1.230209  0.1042987      1.678817  2.250066       1.807901  1.038510  0.4469494 1.465491  0.5067909 -0.4269811     0.6757225 
1 1 1 6  2  44  o 3.802909  0.2305679 15.25637       1.744179  16.33362       2.410660  14.07290       2.526714  3.955961  0.3046870 3.649858  0.3461387 0.3061030      0.4611357 
1 1 1 6  2  45  o 3.787488  0.2372216 15.16747       1.794065  14.20633       2.534058  16.13338       2.540336  3.660553  0.3461305 3.914422  0.3244841 -0.2538686     0.4744431 
1 1 1 6  2  46  o 2.389330  0.3444228 6.536790       1.589769  5.769548       2.253716  7.296663       2.242867  2.228706  0.5158191 2.549953  0.4565510 -0.3212471     0.6888456 
1 1 1 6  2  47  o 3.484784  0.2253830 12.60132       1.564693  14.08026       2.331861  11.39007       2.110309  3.669824  0.3177075 3.299743  0.3197687 0.3700812      0.4507661 
1 1 1 6  2  48  o 6.871652  0.1526407 48.25149       2.097778  48.34123       2.964186  48.16144       2.969232  6.878321  0.2154731 6.864983  0.2162592 0.1333761E-01  0.3052813 
1 1 1 6  2  49  o 1.145877  0.3484094 0.3684669      1.395931  0.5523922      2.299804  0.2611765      1.756510  1.225525  0.5251681 1.066228  0.4579900 0.1592966      0.6968187 
1 1 1 6  2  50  o 1.970656  0.3494007 4.694201       1.385000  5.321792       1.900449  3.983321       2.022628  2.135162  0.4587112 1.806150  0.5271693 0.3290122      0.6988015 
1 1 1 6  2  51  f 2.498487  0.2938949 7.077995       1.429841  6.286136       1.991047  7.921256       2.054653  2.321291  0.4450617 2.675683  0.3839493 -0.3543923     0.5877899 
1 1 1 6  2  52  o 1.431396  0.3846220 2.283016       1.537581  1.584981       2.456275  2.732786       1.971666  1.351520  0.5585990 1.511271  0.5288701 -0.1597513     0.7692441 
1 1 1 6  2  53  o 1.788345  0.3971370 4.146213       1.576963  3.848207       2.531394  4.335210       2.015927  1.717675  0.5993594 1.859016  0.5211904 -0.1413404     0.7942740 
1 1 1 6  2  54  o 1.421708  0.3858953 1.907199       1.564372  3.863980       2.513786  0.6703903      1.998520  1.703789  0.5971158 1.139626  0.4889923 0.5641632      0.7717906 
1 1 1 6  2  55  o 1.747558  0.3743804 3.966755       1.421428  3.922232       2.045382  4.008341       1.976778  1.733840  0.5357292 1.761276  0.5231031 -0.2743614E-01 0.7487607 
1 1 1 6  2  56  o 2.243880  0.3253267 6.286128       1.461702  3.431870       2.045322  9.265615       2.089709  1.616281  0.5393940 2.871478  0.3638735 -1.255196      0.6506533 
1 1 1 6  2  57  o 1.585091  0.3573290 3.213788       1.435357  4.907460       1.958520  1.248549       2.109702  1.953896  0.4993181 1.216286  0.5112901 0.7376096      0.7146580 
1 1 1 6  2  58  o 1.509474  0.3667220 2.960620       1.460053  1.331157       2.099288  4.487314       2.032009  1.206869  0.5088199 1.812079  0.5282445 -0.6052104     0.7334439 
1 1 1 6  2  59  o 1.386562  0.3946604 2.644402       1.666945  2.186678       2.209626  3.248981       2.539475  1.305646  0.5336118 1.467478  0.5816234 -0.1618323     0.7893208 
1 1 1 6  2  60  o 2.880368  0.3423521 10.72192       1.793966  10.09507       2.178683  12.04193       3.161530  2.899081  0.3757541 2.861655  0.5723885 0.3742504E-01  0.6847042 
1 1 1 6  3  -59 o 1.447092  0.3935429 3.188003       1.623769  3.684061       2.239645  2.638313       2.357606  1.537982  0.5606977 1.356202  0.5523788 0.1817809      0.7870859 
1 1 1 6  3  -58 o 1.432793  0.3901321 2.932493       1.580181  2.588184       2.193375  3.304039       2.278482  1.372759  0.5416595 1.492827  0.5616202 -0.1200684     0.7802643 
1 1 1 6  3  -57 o 3.750359  0.2593051 15.90708       1.894195  15.14462       2.403140  17.15792       3.078001  3.683470  0.3262060 3.817248  0.4031703 -0.1337779     0.5186102 
1 1 1 6  3  -56 o 4.884647  0.2165844 25.52145       2.083476  23.16348       2.679449  29.12737       3.313475  4.626944  0.2895484 5.142350  0.3221752 -0.5154057     0.4331687 
1 1 1 6  3  -55 o 1.393312  0.3964816 1.794649       1.672643  0.6777487      2.100223  3.731663       2.765825  1.143879  0.4960756 1.642744  0.6186271 -0.4988651     0.7929631 
1 1 1 6  3  -54 o 1.321191  0.3739833 1.789237       1.501400  2.185978       2.181503  1.432182       2.069521  1.387873  0.5424388 1.254509  0.5149895 0.1333632      0.7479666 
1 1 1 6  3  -53 o 1.451728  0.3809223 2.377851       1.481723  3.396370       2.254738  1.603648       1.965799  1.623988  0.5657168 1.279469  0.5102662 0.3445187      0.7618445 
1 1 1 6  3  -52 o 4.593756  0.2100846 22.45458       1.926296  20.99038       2.628254  24.15396       2.831470  4.433270  0.2964238 4.754241  0.2977836 -0.3209701     0.4201692 
1 1 1 6  3  -51 o 1.681452  0.4063929 3.505059       1.653100  2.745016       2.232238  4.428110       2.459996  1.520870  0.5589611 1.842034  0.5900706 -0.3211637     0.8127859 
1 1 1 6  3  -50 o 1.729159  0.4259061 3.783902       1.856664  4.898338       2.620589  2.660697       2.630880  1.927274  0.6081473 1.531044  0.5964401 0.3962295      0.8518121 
1 1 1 6  3  -49 o 1.770981  0.4073348 4.101021       1.731479  2.186422       3.178142  4.909180       2.064823  1.528696  0.6339040 2.013266  0.5117151 -0.4845703     0.8146697 
1 1 1 6  3  -48 o 1.460766  0.3852681 2.061665       1.752495  -2.562601      3.495859  3.613857       2.025374  1.176778  0.5573384 1.744754  0.5320714 -0.5679762     0.7705362 
1 1 1 6  3  -47 o 3.185189  0.3623461 12.08243       2.024267  9.831803       3.508583  13.20539       2.478347  2.837930  0.6341295 3.532449  0.3507973 -0.6945181     0.7246923 
1 1 1 6  3  -46 o 2.063613  0.4137098 5.190231       1.840388  6.299511       2.447166  3.746054       2.792242  2.325233  0.5370514 1.801994  0.6294435 0.5232384      0.8274196 
1 1 1 6  3  -45 o 3.146986  0.3188650 10.53617       1.886702  7.310754       2.451571  15.22137       2.954713  2.525827  0.5029761 3.768145  0.3920646 -1.242318      0.6377300 
1 1 1 6  3  -44 o 2.374452  0.3844005 7.091868       1.751094  8.041008       2.121988  5.065852       3.100269  2.734347  0.3880247 2.014558  0.6636955 0.7197886      0.7688009 
1 1 1 6  3  -43 o 3.194646  0.2579490 10.56205       1.624381  9.055589       2.094506  12.83560       2.573097  2.919939  0.3586558 3.469352  0.3708325 -0.5494137     0.5158980 
1 1 1 6  3  -42 o 1.186640  0.3470714 0.6362855      1.362833  -0.4215814E-02 1.919164  1.287815       1.935616  1.084344  0.4722287 1.288937  0.5087577 -0.2045928     0.6941429 
1 1 1 6  3  -41 f 1.874992  0.3656544 3.975321       1.412887  4.127603       1.890636  3.782708       2.126309  1.918732  0.4907271 1.831252  0.5422173 0.8747995E-01  0.7313089 
1 1 1 6  3  -40 o 7.598612  0.1700348 58.58463       2.553195  57.63195       3.349848  59.90520       3.943996  7.534742  0.2222935 7.662481  0.2573576 -0.1277390     0.3400696 
1 1 1 6  3  -39 o 1.311453  0.3418661 0.2880880      1.379562  -1.833874      1.780865  3.472304       2.181541  0.8483679 0.4005859 1.774538  0.5540946 -0.9261700     0.6837323 
1 1 1 6  3  -38 o 1.898810  0.4675836 3.931959       2.041848  3.338731       4.063979  4.132274       2.361555  1.885067  0.7393692 1.912553  0.5726000 -0.2748585E-01 0.9351671 
1 1 1 6  3  -37 o 5.409117  0.2124470 31.90711       2.119781  25.03946       3.535073  35.76297       2.648839  4.890804  0.3614000 5.927430  0.2234391 -1.036626      0.4248941 
1 1 1 6  3  -36 o 5.788658  0.2108476 34.64949       2.427660  39.44761       3.487065  30.13664       3.381815  6.187804  0.2817692 5.389512  0.3137403 0.7982917      0.4216952 
1 1 1 6  3  -35 o 4.964698  0.1930018 24.92371       1.864633  23.80471       2.355356  26.80247       3.051940  4.830009  0.2438252 5.099387  0.2992458 -0.2693782     0.3860036 
1 1 1 6  3  -34 o 2.055145  0.3944990 4.755469       1.662994  4.675198       2.367217  4.833687       2.336737  2.037565  0.5624485 2.072725  0.5533258 -0.3515959E-01 0.7889979 
1 1 1 6  3  -33 o 7.488432  0.1851326 56.99533       2.770213  55.27284       3.960189  58.64579       3.876497  7.374587  0.2685025 7.602278  0.2549563 -0.2276912     0.3702652 
1 1 1 6  3  -32 o 11.89490  0.1797277 143.1375       4.274148  147.5427       6.045256  138.7342       6.043862  12.08002  0.2502172 11.70978  0.2580689 0.3702345      0.3594554 
1 1 1 6  3  -31 o 2.421942  0.3443373 6.458109       1.639022  3.466162       2.336259  9.357957       2.300020  1.818822  0.5742390 3.025063  0.3801606 -1.206241      0.6886745 
1 1 1 6  3  -30 f 1.150546  0.3131008 0.4954134      1.197587  -2.309127      2.047787  1.953189       1.476384  0.9024897 0.4271809 1.398603  0.4578701 -0.4961131     0.6262017 
1 1 1 6  3  -29 o 4.514051  0.2363393 20.66912       2.103838  21.03438       3.270700  20.41133       2.747720  4.541957  0.3600541 4.486145  0.3062452 0.5581188E-01  0.4726786 
1 1 1 6  3  -28 o 10.44331  0.1603337 109.4554       3.284664  107.3909       4.231973  112.5835       5.209261  10.32794  0.2048798 10.55867  0.2466816 -0.2307329     0.3206674 
1 1 1 6  3  -27 f 1.604717  0.3485092 2.661824       1.210045  2.426797       1.569463  3.006295       1.900065  1.523711  0.4690304 1.685722  0.5156018 -0.1620109     0.6970184 
1 1 1 6  3  -26 o 1.592786  0.3361070 2.333292       1.372449  -0.1432294     1.958389  4.723454       1.923941  1.100959  0.4782476 2.084613  0.4723885 -0.9836540     0.6722140 
1 1 1 6  3  -25 o 10.56167  0.1452328 112.8673       3.066780  116.7538       4.356013  109.0476       4.318397  10.74354  0.2027272 10.37980  0.2080192 0.3637362      0.2904657 
1 1 1 6  3  -24 o 10.40872  0.1448735 109.7583       3.015485  111.7104       4.307237  107.8817       4.223088  10.49931  0.2051200 10.31813  0.2046440 0.1811790      0.2897471 
1 1 1 6  3  -23 o 4.596650  0.1818657 21.91612       1.643448  25.01604       2.248540  18.36088       2.408019  4.961777  0.2265862 4.231524  0.2845334 0.7302537      0.3637314 
1 1 1 6  3  -22 f 2.793446  0.2131143 7.992202       1.189638  8.174663       1.725094  7.826748       1.642730  2.822863  0.3055575 2.764028  0.2971624 0.5883503E-01  0.4262286 
1 1 1 6  3  -21 o 6.168964  0.1480193 38.43082       1.826122  38.70434       2.601209  38.16502       2.564241  6.190382  0.2101008 6.147546  0.2085581 0.4283571E-01  0.2960385 
1 1 1 6  3  -20 o 7.495904  0.2038938 55.81365       2.639066  54.61235       3.029714  59.59178       5.372972  7.360734  0.2058024 7.631074  0.3520456 -0.2703404     0.4077876 
1 1 1 6  3  -19 o 3.036697  0.2458276 9.301661       1.481989  8.681034       1.957486  10.13511       2.268420  2.921162  0.3350527 3.152232  0.3598117 -0.2310703     0.4916551 
1 1 1 6  3  -18 o 0.9920330 0.3045366 -0.2050387     1.123851  0.5995413E-01  1.517974  -0.5264902     1.671880  1.010780  0.4297289 0.9732862 0.4316285 0.3749371E-01  0.6090732 
1 1 1 6  3  -17 o 1.998703  0.2687833 4.177301       1.011571  3.957284       1.663291  4.306448       1.274335  1.932502  0.4401844 2.064903  0.3085701 -0.1324012     0.5375665 
1 1 1 6  3  -16 f 2.993648  0.2320482 9.009993       1.269391  9.147289       2.335769  8.952447       1.512193  3.003915  0.3887875 2.983381  0.2534361 0.2053356E-01  0.4640965 
1 1 1 6  3  -15 o 5.873600  0.1834201 33.16296       2.005562  38.85282       3.683727  30.76588       2.390988  6.211002  0.2965485 5.536198  0.2159413 0.6748037      0.3668401 
1 1 1 6  3  -14 o 1.499207  0.3291421 2.177546       1.019123  2.509141       1.884579  2.040500       1.211553  1.592777  0.5171084 1.405637  0.4073536 0.1871400      0.6582841 
1 1 1 6  3  -13 o 5.427013  0.2082229 29.53531       2.260057  0.000000       0.000000  29.53531       2.260057  ?         ?         5.427013  0.2082229 ?              ?         
1 1 1 6  3  -12 o 4.454431  0.2687648 19.92735       2.394388  0.000000       0.000000  19.92735       2.394388  ?         ?         4.454431  0.2687648 ?              ?         
1 1 1 6  3  -11 o 7.976204  0.3063572 63.95343       4.887135  0.000000       0.000000  63.95343       4.887135  ?         ?         7.976204  0.3063572 ?              ?         
1 1 1 6  3  -10 o 2.373955  0.2965820 5.871686       1.357103  4.760692       1.953478  6.908054       1.886729  2.128577  0.4713089 2.619333  0.3601545 -0.4907551     0.5931639 
1 1 1 6  3  -9  o 2.623454  0.3853864 6.934800       2.022087  6.934800       2.022087  0.000000       0.000000  2.623454  0.3853864 ?         ?         ?              ?         
1 1 1 6  3  -8  o 15.07300  0.3433983 228.5304       10.35208  0.000000       0.000000  228.5304       10.35208  ?         ?         15.07300  0.3433983 ?              ?         
1 1 1 6  3  -7  o 4.580866  0.2232500 21.08298       2.044739  21.15948       2.930287  21.01038       2.854594  4.588716  0.3192927 4.573016  0.3121128 0.1570034E-01  0.4464999 
1 1 1 6  3  -6  o 1.843834  0.3101849 3.555537       1.123079  3.693502       1.675297  3.442928       1.513539  1.875754  0.4519153 1.811914  0.4250075 0.6383991E-01  0.6203699 
1 1 1 6  3  -5  o 3.899006  0.3180333 15.27310       2.480028  0.000000       0.000000  15.27310       2.480028  ?         ?         3.899006  0.3180333 ?              ?         
1 1 1 6  3  -4  o 6.098250  0.3042611 37.34576       3.710920  0.000000       0.000000  37.34576       3.710920  ?         ?         6.098250  0.3042611 ?              ?         
1 1 1 6  3  -3  o 8.397532  0.3090786 70.82295       5.190995  0.000000       0.000000  70.82295       5.190995  ?         ?         8.397532  0.3090786 ?              ?         
1 1 1 6  3  -2  o 1.643112  0.4354148 2.819161       1.453847  0.000000       0.000000  2.819161       1.453847  ?         ?         1.643112  0.4354148 ?              ?         
1 1 1 6  3  -1  o 4.560496  0.3687556 20.92372       3.363417  0.000000       0.000000  20.92372       3.363417  ?         ?         4.560496  0.3687556 ?              ?         
1 1 1 6  3  0   o 13.72002  0.2684166 189.4883       7.363113  187.1224       10.50190  191.7758       10.32635  13.63449  0.3851225 13.80555  0.3739928 -0.1710634     0.5368332 
1 1 1 6  3  1   o 1.363382  0.5066329 1.447369       1.842997  1.447369       1.842997  0.000000       0.000000  1.363382  0.5066329 ?         ?         ?              ?         
1 1 1 6  3  2   o 1.998428  0.3599845 4.132017       1.482091  5.674354       2.152916  2.742658       2.043359  2.328569  0.4782887 1.668287  0.5381407 0.6602829      0.7199691 
1 1 1 6  3  3   o 7.393263  0.2485363 54.99586       3.671929  54.09920       5.275701  55.83837       5.113864  7.333811  0.3596834 7.452714  0.3430874 -0.1189032     0.4970725 
1 1 1 6  3  4   o 2.751749  0.4498009 7.642034       2.475479  7.642034       2.475479  0.000000       0.000000  2.751749  0.4498009 ?         ?         ?              ?         
1 1 1 6  3  5   o 8.219894  0.3445488 67.93626       5.664309  0.000000       0.000000  67.93626       5.664309  ?         ?         8.219894  0.3445488 ?              ?         
1 1 1 6  3  6   o 0.9564704 0.4259717 -0.6412131     1.645513  0.000000       0.000000  -0.6412131     1.645513  ?         ?         0.9564704 0.4259717 ?              ?         
1 1 1 6  3  7   o 3.130420  0.3458685 10.44767       2.014884  8.459527       3.160651  11.80880       2.615175  2.836424  0.5767983 3.424416  0.3818426 -0.5879917     0.6917370 
1 1 1 6  3  8   o 5.012909  0.2727899 25.22244       2.734942  0.000000       0.000000  25.22244       2.734942  ?         ?         5.012909  0.2727899 ?              ?         
1 1 1 6  3  9   o 8.188513  0.2571034 67.27847       4.210589  0.000000       0.000000  67.27847       4.210589  ?         ?         8.188513  0.2571034 ?              ?         
1 1 1 6  3  10  o 1.821251  0.3630085 3.203645       1.391565  4.835358       2.217309  2.143334       1.787397  2.141501  0.5223605 1.501000  0.5042223 0.6405007      0.7260169 
1 1 1 6  3  11  o 7.029628  0.2596256 49.60176       3.650142  0.000000       0.000000  49.60176       3.650142  ?         ?         7.029628  0.2596256 ?              ?         
1 1 1 6  3  12  o 5.207147  0.2890656 27.52151       2.984532  28.58992       4.015623  26.20300       4.460943  5.324445  0.3770931 5.089849  0.4382196 0.2345958      0.5781312 
1 1 1 6  3  13  o 13.94246  0.2267286 195.9801       5.994798  194.7597       10.24010  196.6164       7.394345  13.89457  0.3684928 13.99034  0.2642660 -0.9577370E-01 0.4534572 
1 1 1 6  3  14  o 2.996958  0.3317218 10.86229       1.438062  6.939120       3.133961  11.90865       1.618516  2.549833  0.6204404 3.444083  0.2349705 -0.8942504     0.6634436 
1 1 1 6  3  15  o 3.709684  0.3415015 15.76629       2.086794  17.82616       2.494410  10.96267       3.809184  4.207075  0.2964541 3.212293  0.6153114 0.9947824      0.6830031 
1 1 1 6  3  16  o 7.914825  0.2357482 62.64015       3.410729  61.72342       4.056027  64.85346       6.302343  7.832634  0.2589185 7.997017  0.3940434 -0.1643825     0.4714965 
1 1 1 6  3  17  o 6.028075  0.2595404 37.94956       2.740390  39.24096       3.215010  34.51849       5.240421  6.242569  0.2575069 5.813581  0.4507050 0.4289880      0.5190808 
1 1 1 6  3  18  o 1.213183  0.3882506 -1.405502      1.845838  -1.873953      2.209068  -0.3218536     3.359862  0.9920349 0.4611581 1.434330  0.6247299 -0.4422954     0.7765013 
1 1 1 6  3  19  o 0.9563199 0.3107752 -1.595875      1.369910  -0.4830576     2.051750  -2.491009      1.840164  1.091692  0.4814366 0.8209477 0.3931205 0.2707445      0.6215504 
1 1 1 6  3  20  o 9.602226  0.1641000 94.04568       3.070242  97.50697       3.964136  88.85682       4.853615  9.837048  0.2014901 9.367405  0.2590694 0.4696426      0.3282000 
1 1 1 6  3  21  o 5.178276  0.1832456 27.37539       1.830646  27.82591       2.314846  26.62320       2.991066  5.246159  0.2206229 5.110393  0.2926454 0.1357665      0.3664912 
1 1 1 6  3  22  o 1.342089  0.3389048 1.497167       1.098606  1.029174       1.334135  2.482955       1.936295  1.133359  0.4289829 1.550818  0.5247852 -0.4174594     0.6778097 
1 1 1 6  3  23  o 3.100440  0.2789699 9.808468       1.640216  9.248710       1.999199  10.96112       2.868829  2.989152  0.3344091 3.211727  0.4466178 -0.2225752     0.5579398 
1 1 1 6  3  24  f 4.222555  0.2209736 18.36901       1.864564  18.04421       2.575748  18.72660       2.702606  4.185305  0.3077134 4.259805  0.3172219 -0.7450008E-01 0.4419471 
1 1 1 6  3  25  o 3.209300  0.3003159 11.35774       1.535691  10.12210       3.157377  11.74063       1.757594  3.023887  0.5419812 3.394713  0.2588722 -0.3708260     0.6006317 
1 1 1 6  3  26  o 1.195495  0.3333101 0.9783266      1.120832  0.3929188      2.078802  1.218258       1.330846  1.207859  0.5076285 1.183131  0.4320830 0.2472854E-01  0.6666201 
1 1 1 6  3  27  o 1.397329  0.3460150 1.884581       1.175219  1.058046       2.139574  2.241694       1.406370  1.331278  0.5318812 1.463380  0.4427277 -0.1321023     0.6920300 
1 1 1 6  3  28  o 2.799565  0.3246910 8.416309       1.719738  6.042354       2.450979  10.71842       2.413604  2.361426  0.5317578 3.237703  0.3727339 -0.8762774     0.6493819 
1 1 1 6  3  29  f 3.055251  0.1971871 9.458299       1.203062  9.826628       1.678974  9.069624       1.724723  3.117676  0.2692669 2.992826  0.2881429 0.1248503      0.3943742 
1 1 1 6  3  30  o 1.324236  0.3076861 1.671625       1.006841  2.519610       1.356072  0.6299079      1.503015  1.542493  0.4256654 1.105979  0.4444006 0.4365146      0.6153722 
1 1 1 6  3  31  o 2.229739  0.2674389 5.206924       1.153840  5.856761       1.602590  4.507493       1.662618  2.399227  0.3339806 2.060251  0.4177932 0.3389754      0.5348777 
1 1 1 6  3  32  f 12.25503  0.1445814 151.2990       3.543032  155.1545       5.024609  147.4862       4.996716  12.41121  0.2024222 12.09885  0.2064954 0.3123579      0.2891627 
1 1 1 6  3  33  o 3.502386  0.2878931 13.13494       1.755276  13.61829       2.057771  11.84385       3.363157  3.657655  0.2812965 3.347116  0.5023962 0.3105392      0.5757862 
1 1 1 6  3  34  o 1.714345  0.3701254 2.602170       1.683968  5.803590       2.392844  -0.5392004     2.370297  2.277344  0.5345290 1.151347  0.5121036 1.125996       0.7402508 
1 1 1 6  3  35  o 5.165194  0.3158400 28.59698       3.192780  27.98401       5.014911  29.01480       4.140300  5.082069  0.4933926 5.248318  0.3944407 -0.1662493     0.6316801 
1 1 1 6  3  36  o 4.091625  0.2554169 17.37422       1.971502  16.97398       2.408213  18.18756       3.432986  4.052326  0.2971396 4.130924  0.4155228 -0.7859802E-01 0.5108337 
1 1 1 6  3  37  o 6.604893  0.2238447 44.59139       2.768113  43.49921       3.353589  46.92635       4.903465  6.518566  0.2572336 6.691219  0.3664105 -0.1726527     0.4476894 
1 1 1 6  3  38  o 1.383728  0.3486551 1.854501       1.221676  1.568125       1.744002  2.130422       1.711869  1.324851  0.4927348 1.442606  0.4934106 -0.1177548     0.6973103 
1 1 1 6  3  39  o 2.667802  0.2602188 7.514396       1.365430  6.316738       1.994871  8.570089       1.872912  2.453331  0.4065637 2.882273  0.3249020 -0.4289417     0.5204377 
1 1 1 6  3  40  o 2.586468  0.2528764 6.970897       1.303945  7.310478       1.805997  6.601101       1.884630  2.657183  0.3398329 2.515754  0.3745657 0.1414299      0.5057527 
1 1 1 6  3  41  o 1.908765  0.3333032 4.098092       1.272004  4.649656       1.742684  3.469159       1.860898  2.056320  0.4371989 1.761210  0.5032108 0.2951102      0.6666064 
1 1 1 6  3  42  o 2.612511  0.2543055 7.217315       1.318128  7.426671       1.774559  6.959630       1.968761  2.664437  0.3330081 2.560585  0.3844357 0.1038525      0.5086111 
1 1 1 6  3  43  o 4.612214  0.2229603 22.45894       2.035814  23.87422       2.753965  20.75369       3.022949  4.791526  0.2873788 4.432903  0.3409672 0.3586230      0.4459206 
1 1 1 6  3  44  o 3.683884  0.2410380 14.43387       1.763117  15.18929       2.400800  13.54948       2.597669  3.803536  0.3156010 3.564231  0.3644080 0.2393050      0.4820759 
1 1 1 6  3  45  o 5.905451  0.2019988 36.14829       2.378983  35.44587       3.231949  36.97893       3.514574  5.850004  0.2762347 5.960898  0.2948024 -0.1108937     0.4039976 
1 1 1 6  3  46  o 1.370290  0.3710847 1.704252       1.416031  1.715866       2.128163  1.695026       1.896876  1.388861  0.5377150 1.351718  0.5115446 0.3714287E-01  0.7421694 
1 1 1 6  3  47  o 1.168922  0.3348175 0.7671478      1.255967  1.558093       1.750388  -0.7224779E-01 1.803202  1.299528  0.4914915 1.038317  0.4548044 0.2612106      0.6696349 
1 1 1 6  3  48  o 2.638856  0.2686692 7.487307       1.413196  7.159709       1.907535  7.885859       2.104000  2.580353  0.3696267 2.697360  0.3900110 -0.1170070     0.5373384 
1 1 1 6  3  49  o 5.453162  0.1695415 30.92029       1.842817  28.11560       2.607723  33.71816       2.604552  5.196188  0.2509265 5.710135  0.2280640 -0.5139470     0.3390830 
1 1 1 6  3  50  o 0.8787006 0.2906870 -1.241278      1.273325  -1.357994      1.780088  -1.118980      1.822157  0.8611007 0.4047102 0.8963006 0.4173791 -0.3519994E-01 0.5813739 
1 1 1 6  3  51  o 2.181277  0.3305086 5.685987       1.398261  6.054505       1.942588  5.289783       2.014238  2.274666  0.4429359 2.087889  0.4906644 0.1867771      0.6610172 
1 1 1 6  3  52  o 2.291979  0.3804809 7.050507       1.820750  4.195967       2.854873  9.007660       2.363911  1.768555  0.6346778 2.815402  0.4198177 -1.046847      0.7609617 
1 1 1 6  3  53  o 1.902280  0.4163404 4.818885       1.713336  5.045874       2.814357  4.685222       2.159661  1.899974  0.6326608 1.904587  0.5413849 -0.4613042E-02 0.8326808 
1 1 1 6  3  54  f 1.140633  0.3610921 0.1432299      1.630795  0.7095076      2.707172  -0.1793057     2.043102  1.246902  0.5512874 1.034364  0.4665107 0.2125374      0.7221841 
1 1 1 6  3  55  o 1.307916  0.3631274 1.860282       1.404650  2.275238       1.852718  1.299328       2.154130  1.378363  0.5088046 1.237469  0.5182316 0.1408941      0.7262549 
1 1 1 6  3  56  o 0.7659166 0.2651145 -3.000118      1.323925  -4.088372      1.763275  -1.593805      2.004453  0.6525690 0.3261558 0.8792642 0.4180492 -0.2266952     0.5302290 
1 1 1 6  3  57  o 1.941914  0.3579147 4.986888       1.410106  4.438630       1.974370  5.557729       2.014621  1.815799  0.5181592 2.068029  0.4938855 -0.2522304     0.7158295 
1 1 1 6  3  58  o 1.046246  0.3347443 0.1935765      1.498627  -0.2717624     2.036828  0.7428221      2.212855  0.9770629 0.4501862 1.115429  0.4955274 -0.1383656     0.6694886 
1 1 1 6  3  59  o 1.533799  0.3828927 3.679124       1.699507  5.222165       2.149736  1.107458       2.775259  1.874056  0.5424765 1.193542  0.5405059 0.6805135      0.7657855 
1 1 1 6  4  -58 o 1.040269  0.3436314 -0.1932665     1.682244  -0.3597890     2.074736  0.1263142      2.874197  0.9627559 0.4473376 1.117783  0.5217464 -0.1550270     0.6872629 
1 1 1 6  4  -57 o 1.625287  0.4578028 4.155188       2.018771  3.517397       2.320336  6.141608       4.094938  1.523605  0.5680143 1.726969  0.7181180 -0.2033647     0.9156056 
1 1 1 6  4  -56 f 2.939666  0.3563957 11.08765       1.984375  11.04312       2.548234  11.15627       3.163031  3.038376  0.4193415 2.840957  0.5763891 0.1974187      0.7127914 
1 1 1 6  4  -55 o 1.603254  0.3953800 3.469528       1.599733  2.563156       2.316379  4.296026       2.211959  1.435893  0.5595775 1.770614  0.5587258 -0.3347216     0.7907601 
1 1 1 6  4  -54 f 1.265260  0.3732265 1.436898       1.570707  1.515060       2.257841  1.363598       2.186505  1.280376  0.5328926 1.250144  0.5227021 0.3023160E-01  0.7464530 
1 1 1 6  4  -53 o 2.008170  0.3949574 5.245976       1.679052  3.808595       2.244843  7.071242       2.529667  1.689620  0.5650853 2.326719  0.5519456 -0.6370993     0.7899147 
1 1 1 6  4  -52 o 2.597389  0.3519810 8.200281       1.750209  7.566972       2.318238  9.039739       2.669001  2.494084  0.4821911 2.700695  0.5128880 -0.2066114     0.7039620 
1 1 1 6  4  -51 o 2.434110  0.3902473 7.509051       1.860374  8.442597       2.669759  6.627858       2.593817  2.607318  0.5300356 2.260902  0.5729170 0.3464158      0.7804945 
1 1 1 6  4  -50 f 1.033260  0.3363995 -1.482676      1.568387  0.8562586      2.573364  -2.864919      1.978265  1.271782  0.5503306 0.7947375 0.3870331 0.4770446      0.6727989 
1 1 1 6  4  -49 o 3.516738  0.2895426 13.98380       2.005542  11.57253       2.852555  16.34076       2.820251  3.175387  0.4491665 3.858089  0.3654983 -0.6827025     0.5790851 
1 1 1 6  4  -48 o 2.223597  0.3889709 6.117349       1.720902  6.867127       2.527687  5.469546       2.349514  2.356336  0.5468980 2.090858  0.5532593 0.2654784      0.7779417 
1 1 1 6  4  -47 o 1.278669  0.3844489 0.6762806      1.755923  1.724109       2.492698  -0.3558116     2.473910  1.410427  0.5703402 1.146910  0.5156704 0.2635176      0.7688979 
1 1 1 6  4  -46 o 1.809500  0.4116243 3.820217       1.728845  4.945624       2.490778  2.773979       2.401572  2.022979  0.5834436 1.596021  0.5808027 0.4269583      0.8232486 
1 1 1 6  4  -45 o 2.360188  0.3542575 6.460237       1.639983  5.181194       2.460034  7.483383       2.200226  2.087362  0.5722096 2.633013  0.4178153 -0.5456512     0.7085149 
1 1 1 6  4  -44 o 3.471646  0.2837231 12.90124       1.965601  14.14026       2.854166  11.78347       2.710921  3.634821  0.3926144 3.308471  0.4096939 0.3263497      0.5674462 
1 1 1 6  4  -43 o 1.351509  0.3885970 0.7127558      1.812436  -1.596218      2.593173  2.917884       2.534188  1.071435  0.4985929 1.631583  0.5961841 -0.5601474     0.7771939 
1 1 1 6  4  -42 o 1.756072  0.3835858 3.083698       1.614305  1.069216       2.093522  6.038194       2.535347  1.267366  0.5188498 2.244778  0.5651081 -0.9774115     0.7671716 
1 1 1 6  4  -41 o 9.234350  0.1516114 87.05730       2.799845  86.77182       3.932347  87.35081       3.987385  9.220020  0.2132505 9.248679  0.2155651 -0.2865887E-01 0.3032228 
1 1 1 6  4  -40 o 3.956918  0.2142456 16.22034       1.693925  16.85548       2.382474  15.57104       2.408888  4.038835  0.2949457 3.875001  0.3108242 0.1638336      0.4284911 
1 1 1 6  4  -39 o 2.488359  0.3255972 6.815185       1.559927  8.766189       2.217157  4.902723       2.195148  2.892731  0.3832291 2.083988  0.5264881 0.8087423      0.6511945 
1 1 1 6  4  -38 o 2.295429  0.3351634 5.786490       1.486730  5.498937       2.051902  6.104300       2.157153  2.234164  0.4738966 2.356695  0.4740887 -0.1225307     0.6703268 
1 1 1 6  4  -37 o 1.357942  0.3800351 1.325860       1.536820  0.6429971      2.437810  1.776222       1.979768  1.309490  0.5499965 1.406395  0.5246050 -0.9690523E-01 0.7600701 
1 1 1 6  4  -36 o 9.554809  0.2142343 91.81999       3.993203  84.62512       5.038061  103.9780       6.549106  9.085850  0.2772476 10.02377  0.3266789 -0.9379177     0.4284686 
1 1 1 6  4  -35 o 5.291234  0.2166745 28.91877       2.276631  29.39845       3.440433  28.54511       3.036544  5.320122  0.3233416 5.262347  0.2885161 0.5777454E-01  0.4333490 
1 1 1 6  4  -34 o 1.764442  0.3817760 3.487484       1.454793  3.319653       1.888265  3.732600       2.281979  1.717834  0.5114989 1.811051  0.5669044 -0.9321702E-01 0.7635520 
1 1 1 6  4  -33 o 8.408080  0.1501138 71.74607       2.523835  72.65162       3.613006  70.88309       3.527030  8.459133  0.2135565 8.357027  0.2110218 0.1021061      0.3002276 
1 1 1 6  4  -32 f 4.483308  0.2156350 21.21309       1.858186  23.32327       2.402205  18.06942       2.932026  4.787330  0.2508919 4.179286  0.3507807 0.6080432      0.4312700 
1 1 1 6  4  -31 o 2.416883  0.2695571 6.112976       1.252032  7.579732       1.820524  4.796647       1.724645  2.719347  0.3347355 2.114419  0.4226066 0.6049283      0.5391142 
1 1 1 6  4  -30 o 2.118836  0.3280353 5.452621       1.401819  7.399621       1.761731  2.092314       2.314441  2.694795  0.3268767 1.542877  0.5688412 1.151917       0.6560706 
1 1 1 6  4  -29 o 2.609869  0.2953581 7.155640       1.452755  7.340180       1.851776  6.860266       2.342762  2.684105  0.3449523 2.535633  0.4795348 0.1484721      0.5907162 
1 1 1 6  4  -28 o 4.643703  0.1968102 21.61530       1.788656  20.88570       2.286751  22.76517       2.870806  4.548597  0.2513688 4.738810  0.3029037 -0.1902122     0.3936203 
1 1 1 6  4  -27 o 7.624859  0.1686692 59.08539       2.521459  61.11719       3.290875  56.19689       3.923805  7.791786  0.2111759 7.457932  0.2630625 0.3338537      0.3373384 
1 1 1 6  4  -26 o 1.870338  0.3429860 3.512965       1.376543  1.711281       1.828905  5.867381       2.090708  1.395057  0.5069721 2.345618  0.4621003 -0.9505610     0.6859719 
1 1 1 6  4  -25 o 4.852709  0.2074158 23.89486       2.012470  23.74375       2.808614  24.05430       2.885049  4.837678  0.2902854 4.867739  0.2963438 -0.3006077E-01 0.4148316 
1 1 1 6  4  -24 o 9.257569  0.1787266 86.76749       3.308494  84.38429       4.643064  89.22575       4.715612  9.127735  0.2543383 9.387403  0.2511670 -0.2596684     0.3574532 
1 1 1 6  4  -23 o 6.147355  0.1922555 38.50075       2.361345  36.70369       3.349849  40.27565       3.329139  6.001749  0.2790727 6.292961  0.2645129 -0.2912121     0.3845110 
1 1 1 6  4  -22 o 3.419970  0.2372659 12.10129       1.619806  12.33932       2.237742  11.83928       2.347715  3.459267  0.3234417 3.380672  0.3472261 0.7859516E-01  0.4745319 
1 1 1 6  4  -21 o 9.356649  0.1647059 89.43045       3.015511  87.22256       4.751505  90.91947       3.902033  9.242169  0.2570557 9.471128  0.2059962 -0.2289591     0.3294117 
1 1 1 6  4  -20 o 6.631553  0.1683947 44.44207       2.189921  46.32503       3.485299  43.21372       2.815003  6.736457  0.2586893 6.526649  0.2156546 0.2098083      0.3367893 
1 1 1 6  4  -19 o 3.543161  0.2409409 13.09904       1.686013  14.97222       2.342269  11.08481       2.428853  3.819490  0.3066207 3.266833  0.3717443 0.5526569      0.4818818 
1 1 1 6  4  -18 o 1.528767  0.4127788 1.700243       1.514988  1.372358       1.717884  2.847543       3.213452  1.291840  0.4873112 1.765694  0.6663880 -0.4738542     0.8255575 
1 1 1 6  4  -17 o 4.949683  0.2927253 26.17312       2.436713  26.97702       2.805263  23.70242       4.917927  5.156097  0.2720335 4.743269  0.5184111 0.4128280      0.5854505 
1 1 1 6  4  -16 o 2.769485  0.2398567 7.957545       1.281765  7.247597       2.052096  8.411715       1.641321  2.658558  0.3859416 2.880413  0.2849107 -0.2218549     0.4797135 
1 1 1 6  4  -15 o 3.663851  0.2015907 13.54760       1.446544  13.75650       2.298024  13.41050       1.861650  3.682948  0.3119816 3.644755  0.2553875 0.3819323E-01  0.4031814 
1 1 1 6  4  -14 o 1.621094  0.3122292 2.778255       1.031185  2.747842       1.594721  2.800110       1.351827  1.617019  0.4669865 1.625169  0.4145745 -0.8149981E-02 0.6244584 
1 1 1 6  4  -13 o 3.639643  0.2405160 13.00681       1.723182  15.97584       2.744726  11.07521       2.213857  3.971358  0.3455652 3.307929  0.3346289 0.6634293      0.4810320 
1 1 1 6  4  -12 o 4.177880  0.2273915 18.01193       1.840849  19.47679       2.389501  15.87318       2.887277  4.397368  0.2716967 3.958392  0.3647034 0.4389768      0.4547831 
1 1 1 6  4  -11 o 4.447137  0.3042472 22.01573       2.417059  15.09223       4.077254  25.76725       3.001296  3.837635  0.5312196 5.056638  0.2967679 -1.219003      0.6084944 
1 1 1 6  4  -10 o 1.334021  0.4842931 1.505293       1.668316  0.000000       0.000000  1.505293       1.668316  ?         ?         1.334021  0.4842931 ?              ?         
1 1 1 6  4  -9  o 3.683931  0.3471796 13.69348       2.557971  0.000000       0.000000  13.69348       2.557971  ?         ?         3.683931  0.3471796 ?              ?         
1 1 1 6  4  -8  o 11.18788  0.2335794 126.0624       5.224580  130.9700       7.473457  121.3714       7.306710  11.40140  0.3277430 10.97436  0.3328992 0.4270411      0.4671588 
1 1 1 6  4  -7  o 9.152483  0.2264133 84.30813       4.142600  85.17428       5.961520  83.49934       5.760683  9.197173  0.3240952 9.107793  0.3162502 0.8938026E-01  0.4528266 
1 1 1 6  4  -6  o 1.511421  0.4845897 2.266336       1.658831  0.000000       0.000000  2.266336       1.658831  ?         ?         1.511421  0.4845897 ?              ?         
1 1 1 6  4  -5  o 4.989972  0.2314889 25.22526       2.291370  21.74074       3.263111  28.61479       3.218328  4.645359  0.3512227 5.334585  0.3016474 -0.6892266     0.4629779 
1 1 1 6  4  -4  o 5.413195  0.2275289 29.52156       2.459844  28.43812       3.529423  30.54493       3.430189  5.315423  0.3319983 5.510967  0.3112148 -0.1955433     0.4550577 
1 1 1 6  4  -3  o 3.388709  0.3917099 11.58557       2.654782  0.000000       0.000000  11.58557       2.654782  ?         ?         3.388709  0.3917099 ?              ?         
1 1 1 6  4  -2  o 1.436781  0.3982933 2.144972       1.184279  0.000000       0.000000  2.144972       1.184279  ?         ?         1.436781  0.3982933 ?              ?         
1 1 1 6  4  -1  o 2.650755  0.3132339 8.240564       1.355979  5.330944       2.560001  9.375230       1.598658  2.245530  0.5692512 3.055981  0.2615622 -0.8104513     0.6264677 
1 1 1 6  4  0   o 12.17989  0.2493559 148.8711       6.074254  0.000000       0.000000  148.8711       6.074254  ?         ?         12.17989  0.2493559 ?              ?         
1 1 1 6  4  1   o 4.277941  0.3759958 18.44741       3.216975  0.000000       0.000000  18.44741       3.216975  ?         ?         4.277941  0.3759958 ?              ?         
1 1 1 6  4  2   o 1.440333  0.3147057 2.200409       0.9793500 1.052141       1.937227  2.594626       1.135081  1.307118  0.5110871 1.573547  0.3673535 -0.2664293     0.6294113 
1 1 1 6  4  3   o 6.537088  0.2486256 43.11071       3.245073  41.19790       4.653476  44.92141       4.527568  6.394047  0.3638912 6.680129  0.3388833 -0.2860813     0.4972512 
1 1 1 6  4  4   o 4.694739  0.2688653 22.33344       2.512399  20.47420       3.623653  24.05455       3.486454  4.503313  0.4023319 4.886166  0.3567679 -0.3828535     0.5377307 
1 1 1 6  4  5   o 3.643353  0.3862900 13.39411       2.814782  0.000000       0.000000  13.39411       2.814782  ?         ?         3.643353  0.3862900 ?              ?         
1 1 1 6  4  6   o 1.059816  0.4515871 0.4624534E-03  1.683168  0.000000       0.000000  0.4624534E-03  1.683168  ?         ?         1.059816  0.4515871 ?              ?         
1 1 1 6  4  7   f 2.957489  0.3988582 8.838563       2.359238  0.000000       0.000000  8.838563       2.359238  ?         ?         2.957489  0.3988582 ?              ?         
1 1 1 6  4  8   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  4  9   o 4.421865  0.2273986 19.27583       1.964026  17.85127       2.484284  21.65028       3.207314  4.211421  0.2949461 4.632308  0.3461896 -0.4208860     0.4547971 
1 1 1 6  4  10  o 1.366520  0.3269017 1.430791       1.154535  0.1640932      1.558495  2.971409       1.718764  1.045495  0.4394699 1.687546  0.4840713 -0.6420505     0.6538033 
1 1 1 6  4  11  o 1.294157  0.3788125 -0.5995942     1.487204  -1.631758      1.721225  2.440886       2.954163  0.8637907 0.4033807 1.724524  0.6413109 -0.8607332     0.7576250 
1 1 1 6  4  12  o 3.724387  0.2365274 14.09058       1.753039  12.83322       2.522979  15.26425       2.437569  3.560507  0.3543005 3.888267  0.3134519 -0.3277595     0.4730549 
1 1 1 6  4  13  o 5.043600  0.2095290 25.68294       2.104587  25.64770       3.121731  25.71230       2.849529  5.038215  0.3098053 5.048986  0.2821883 -0.1077127E-01 0.4190579 
1 1 1 6  4  14  o 2.580663  0.3232411 6.725330       1.586307  10.30467       2.467554  4.204113       2.070955  3.180191  0.3879570 1.981135  0.5171349 1.199055       0.6464821 
1 1 1 6  4  15  o 5.168386  0.2927001 28.49595       2.625832  29.79585       3.078966  25.02874       5.028500  5.426829  0.2836800 4.909942  0.5120732 0.5168872      0.5854002 
1 1 1 6  4  16  o 8.454754  0.2439843 72.96992       3.734772  73.02361       4.431116  72.83825       6.940066  8.496227  0.2607696 8.413280  0.4124471 0.8294678E-01  0.4879686 
1 1 1 6  4  17  o 1.634533  0.4047514 0.6046938      1.125122  0.9292201E-02  1.181327  6.418871       3.691555  0.8825576 0.3772452 2.386508  0.7162267 -1.503951      0.8095027 
1 1 1 6  4  18  o 1.491989  0.3381847 2.272117       1.148611  1.799120       1.553926  2.841809       1.705380  1.358102  0.4698363 1.625877  0.4865485 -0.2677749     0.6763694 
1 1 1 6  4  19  o 4.083581  0.1802260 16.92173       1.469459  18.10767       2.152231  15.88614       2.011189  4.217070  0.2551809 3.950092  0.2545749 0.2669783      0.3604521 
1 1 1 6  4  20  o 8.652103  0.1470104 75.85130       2.543504  77.74731       3.622389  74.00741       3.572250  8.759356  0.2067726 8.544851  0.2090294 0.2145052      0.2940207 
1 1 1 6  4  21  o 1.249263  0.3362858 1.145927       1.150478  1.936630       1.849795  0.6471169      1.469212  1.416445  0.5106056 1.082081  0.4377608 0.3343645      0.6725717 
1 1 1 6  4  22  o 1.333522  0.3006029 1.535486       1.058071  3.218662       1.488012  -0.1858985     1.504807  1.714473  0.4336543 0.9525704 0.4164042 0.7619028      0.6012058 
1 1 1 6  4  23  o 5.961785  0.1976936 36.24717       2.354715  35.46149       3.385236  36.98363       3.277516  5.896125  0.2870729 6.027445  0.2718827 -0.1313195     0.3953873 
1 1 1 6  4  24  o 11.01131  0.1632507 122.4586       3.517778  122.8793       5.585717  122.1821       4.528708  11.01510  0.2535481 11.00751  0.2057099 0.7590294E-02  0.3265014 
1 1 1 6  4  25  o 7.619665  0.1878442 58.77243       2.862128  57.48887       4.045436  60.05882       4.049887  7.535396  0.2684289 7.703933  0.2628454 -0.1685371     0.3756884 
1 1 1 6  4  26  o 1.651767  0.3665847 2.829463       1.407426  1.624036       2.125337  3.770934       1.878282  1.431020  0.5414940 1.872514  0.4942888 -0.4414940     0.7331693 
1 1 1 6  4  27  o 4.209510  0.2280027 17.99952       1.918266  17.88577       2.758783  18.10598       2.669115  4.195350  0.3287905 4.223670  0.3159711 -0.2831984E-01 0.4560054 
1 1 1 6  4  28  o 2.542884  0.2360497 6.571249       1.200074  6.465221       1.670672  6.684277       1.724952  2.522027  0.3312161 2.563742  0.3364129 -0.4171443E-01 0.4720993 
1 1 1 6  4  29  o 2.926073  0.2930281 8.818536       1.705884  8.527700       2.518826  9.064962       2.318564  2.876893  0.4377685 2.975253  0.3896416 -0.9835982E-01 0.5860562 
1 1 1 6  4  30  o 0.8774593 0.2851874 -1.244944      1.173983  -3.363886      2.069865  -0.2400240     1.425438  0.8269477 0.4011477 0.9279710 0.4054724 -0.1010233     0.5703747 
1 1 1 6  4  31  o 1.432734  0.3685301 1.870151       1.357706  1.914365       1.787677  1.809889       2.087077  1.420128  0.5030153 1.445340  0.5387330 -0.2521193E-01 0.7370601 
1 1 1 6  4  32  o 2.170869  0.4166244 5.942777       1.726032  6.622990       1.882096  2.343976       4.329104  2.524784  0.3727242 1.816955  0.7452383 0.7078290      0.8332487 
1 1 1 6  4  33  o 3.324206  0.3146269 11.64224       2.034178  11.18449       2.573364  12.40467       3.321135  3.260240  0.3946587 3.388173  0.4901071 -0.1279333     0.6292539 
1 1 1 6  4  34  o 1.768727  0.4348032 3.257008       1.874392  2.353656       2.425585  4.596094       2.953195  1.554213  0.5804918 1.983242  0.6474908 -0.4290283     0.8696063 
1 1 1 6  4  35  o 1.935392  0.4064222 4.108006       1.777114  2.320009       2.406371  6.253024       2.635693  1.548094  0.5781918 2.322690  0.5713234 -0.7745955     0.8128445 
1 1 1 6  4  36  o 3.572531  0.2543178 13.22137       1.802174  13.92348       2.756556  12.69724       2.381664  3.647336  0.3778862 3.497727  0.3404589 0.1496091      0.5086357 
1 1 1 6  4  37  o 8.830091  0.1851092 79.62323       3.263946  80.26509       4.503261  78.91287       4.737473  8.873013  0.2537617 8.787169  0.2695677 0.8584309E-01  0.3702185 
1 1 1 6  4  38  o 1.129958  0.3351975 0.4024266      1.277380  0.4613396      1.843632  0.3480333      1.771501  1.148070  0.4799936 1.111847  0.4680123 0.3622353E-01  0.6703950 
1 1 1 6  4  39  f 0.9737461 0.2973993 -1.737079      1.243181  1.403811       1.839511  -4.377689      1.686663  1.307750  0.5016182 0.6397426 0.3196319 0.6680070      0.5947986 
1 1 1 6  4  40  o 3.942519  0.2131109 16.01750       1.673328  14.09831       2.295073  18.19548       2.444915  3.687023  0.3112366 4.198015  0.2911990 -0.5109921     0.4262218 
1 1 1 6  4  41  o 4.095813  0.2063377 17.36876       1.682323  16.84749       2.258796  18.01813       2.521084  4.033084  0.2800333 4.158542  0.3031211 -0.1254578     0.4126755 
1 1 1 6  4  42  o 1.134127  0.3513842 -0.5917534E-01 1.545097  0.6316252      2.129655  -0.8269050     2.245107  1.209228  0.5112940 1.059026  0.4821429 0.1502024      0.7027684 
1 1 1 6  4  43  o 2.078878  0.3882852 4.997333       1.756308  2.638976       2.393749  7.747234       2.584833  1.572037  0.5786689 2.585719  0.5178842 -1.013683      0.7765705 
1 1 1 6  4  44  o 3.120380  0.3853598 11.11280       2.139156  11.27227       3.883306  11.04333       2.563098  3.032228  0.6591457 3.208533  0.3994190 -0.1763046     0.7707195 
1 1 1 6  4  45  o 7.252466  0.1696437 54.34313       2.422845  51.63399       3.711336  56.35520       3.198431  7.075825  0.2622547 7.429107  0.2152635 -0.3532820     0.3392873 
1 1 1 6  4  46  o 1.289649  0.3512961 1.289946       1.381561  2.433818       1.814159  -0.2893516     2.131664  1.488370  0.5079435 1.090927  0.4854164 0.3974426      0.7025921 
1 1 1 6  4  47  o 1.775996  0.3504644 3.603245       1.351402  2.196746       1.823064  5.318809       2.013425  1.420973  0.5074707 2.131019  0.4835024 -0.7100457     0.7009287 
1 1 1 6  4  48  o 3.821161  0.2530778 16.06953       1.882086  14.82410       2.940045  16.93427       2.449851  3.653599  0.4023491 3.988723  0.3070971 -0.3351238     0.5061556 
1 1 1 6  4  49  o 1.710287  0.3768445 3.644178       1.427851  3.689615       2.016254  3.598468       2.022333  1.720722  0.5319381 1.699853  0.5339373 0.2086866E-01  0.7536891 
1 1 1 6  4  50  o 1.694071  0.3673829 3.477249       1.431848  2.141004       1.982383  4.934727       2.070358  1.392639  0.5238720 1.995503  0.5152077 -0.6028633     0.7347658 
1 1 1 6  4  51  o 1.958988  0.4098392 5.083494       1.695745  4.780647       2.874227  5.245193       2.100214  1.864931  0.6393355 2.053046  0.5129550 -0.1881150     0.8196784 
1 1 1 6  4  52  o 4.175235  0.2479619 19.63426       1.992165  17.27049       3.139080  21.22832       2.577810  3.897733  0.4026802 4.452736  0.2894635 -0.5550036     0.4959239 
1 1 1 6  4  53  f 3.258170  0.3229120 13.03552       1.889558  10.98244       3.120943  14.22361       2.374151  2.916819  0.5552741 3.599522  0.3297870 -0.6827035     0.6458241 
1 1 1 6  4  54  o 1.112846  0.3557639 -0.4174949     1.581626  1.586507       2.787205  -1.369293      1.920845  1.344603  0.5772235 0.8810877 0.4160344 0.4635156      0.7115277 
1 1 1 6  4  55  o 2.065506  0.3585580 5.516163       1.472632  5.872002       2.071659  5.152697       2.093748  2.149965  0.4923823 1.981047  0.5213588 0.1689180      0.7171160 
1 1 1 6  4  56  o 1.285126  0.3579198 1.572760       1.429547  0.1720028      1.920101  3.314860       2.141309  1.024578  0.4579389 1.545674  0.5501984 -0.5210965     0.7158396 
1 1 1 6  4  57  o 1.841700  0.3951499 5.037836       1.601809  4.165595       2.209421  6.004257       2.325644  1.660071  0.5605825 2.023330  0.5570647 -0.3632592     0.7902998 
1 1 1 6  4  58  o 1.122321  0.3473485 0.9988334      1.492304  0.4552402      2.071347  1.585487       2.151825  1.047077  0.4712176 1.197565  0.5104488 -0.1504878     0.6946970 
1 1 1 6  5  -56 o 3.525130  0.2719034 14.97443       1.904932  14.15441       2.781576  15.69872       2.614172  3.393779  0.4098051 3.656481  0.3574710 -0.2627027     0.5438067 
1 1 1 6  5  -55 o 1.324543  0.3882886 2.073975       1.694121  2.429172       2.348250  1.688446       2.446464  1.373812  0.5542573 1.275274  0.5439402 0.9853840E-01  0.7765772 
1 1 1 6  5  -54 o 1.399440  0.4045410 2.280781       1.793270  1.930529       2.443457  2.689668       2.640074  1.340152  0.5557823 1.458728  0.5879793 -0.1185764     0.8090819 
1 1 1 6  5  -53 o 1.401631  0.3893237 2.315906       1.595116  2.331004       2.194287  2.298986       2.322871  1.400857  0.5449888 1.402404  0.5561286 -0.1546502E-02 0.7786474 
1 1 1 6  5  -52 o 5.037428  0.2332226 28.28920       2.273930  25.90776       3.587997  29.88778       2.939680  4.791844  0.3743859 5.283013  0.2782200 -0.4911690     0.4664453 
1 1 1 6  5  -51 o 1.925277  0.4250742 4.962821       1.781247  5.857741       2.862146  4.397088       2.275650  2.032374  0.6346812 1.818180  0.5656253 0.2141942      0.8501483 
1 1 1 6  5  -50 o 1.446586  0.3810501 2.102579       1.560539  3.969324       2.344368  0.6173191      2.091146  1.740303  0.5773243 1.152869  0.4974869 0.5874345      0.7621001 
1 1 1 6  5  -49 o 1.945955  0.4058046 4.946896       1.739965  3.661443       2.484591  6.184033       2.437451  1.687254  0.5935078 2.204657  0.5535864 -0.5174028     0.8116091 
1 1 1 6  5  -48 o 4.169365  0.2339256 18.53566       1.924911  14.85140       2.582015  23.14519       2.888098  3.690596  0.3498101 4.648135  0.3106728 -0.9575386     0.4678511 
1 1 1 6  5  -47 o 3.205067  0.2631235 11.27217       1.683736  12.20413       2.430722  10.41252       2.334517  3.338404  0.3640544 3.071729  0.3800004 0.2666750      0.5262470 
1 1 1 6  5  -46 o 2.066118  0.3693452 5.443457       1.606284  3.318154       2.452259  7.040579       2.125812  1.657515  0.5889228 2.474720  0.4459073 -0.8172053     0.7386903 
1 1 1 6  5  -45 o 1.831215  0.3141346 3.599169       1.587863  -1.382028      2.395032  7.505748       2.121010  1.036479  0.4812722 2.625951  0.4038555 -1.589472      0.6282692 
1 1 1 6  5  -44 o 2.628222  0.3491493 8.037019       1.708308  6.921925       2.797029  8.700457       2.157452  2.401457  0.5872466 2.854987  0.3778392 -0.4535308     0.6982987 
1 1 1 6  5  -43 o 1.247526  0.3769607 0.1919826      1.768858  1.638668       2.315913  -1.833654      2.740413  1.403379  0.5556810 1.091673  0.5095254 0.3117069      0.7539214 
1 1 1 6  5  -42 o 2.487983  0.4393716 8.139730       2.234992  9.481795       2.685322  5.114195       4.031908  2.940157  0.4566630 2.035809  0.7507653 0.9043481      0.8787432 
1 1 1 6  5  -41 o 5.322356  0.2359666 30.25150       2.462715  32.17665       3.255081  27.67436       3.766159  5.554841  0.2929950 5.089871  0.3699661 0.4649701      0.4719332 
1 1 1 6  5  -40 o 4.321959  0.2011864 19.50181       1.731114  20.80458       2.397726  18.08335       2.501928  4.483000  0.2674243 4.160917  0.3006462 0.3220825      0.4023728 
1 1 1 6  5  -39 o 2.067426  0.3516526 4.840240       1.441281  5.918115       2.146076  3.954659       1.945248  2.282488  0.4850705 1.852363  0.5092590 0.4301245      0.7033052 
1 1 1 6  5  -38 o 1.107145  0.3356435 0.1552483      1.337405  0.5510271      1.882481  -0.2481011     1.900400  1.161877  0.4853316 1.052412  0.4637665 0.1094651      0.6712869 
1 1 1 6  5  -37 o 1.923427  0.3720738 4.332927       1.593558  5.957074       2.079491  2.022153       2.480409  2.327491  0.4630164 1.519364  0.5825559 0.8081274      0.7441475 
1 1 1 6  5  -36 o 1.569399  0.3952310 2.441900       1.635807  0.8727873      2.672760  3.381681       2.068456  1.387370  0.5788072 1.751428  0.5383422 -0.3640584     0.7904620 
1 1 1 6  5  -35 o 5.463161  0.2139031 30.51479       2.312431  31.74242       3.565388  29.62342       3.038081  5.548080  0.3213173 5.378243  0.2824418 0.1698375      0.4278062 
1 1 1 6  5  -34 f 2.194930  0.4213859 5.909755       1.907053  3.847867       3.433403  6.829692       2.293355  1.900937  0.6940432 2.488924  0.4780882 -0.5879864     0.8427718 
1 1 1 6  5  -33 f 4.767119  0.2178868 23.82741       2.044078  21.12072       3.057566  26.01468       2.748584  4.501874  0.3395881 5.032364  0.2730907 -0.5304894     0.4357736 
1 1 1 6  5  -32 o 12.19428  0.1627083 150.8410       3.918633  146.4399       5.119683  157.0666       6.089104  11.99764  0.2133621 12.39093  0.2457082 -0.3932877     0.3254165 
1 1 1 6  5  -31 o 2.242336  0.3563280 5.601526       1.517108  5.465709       1.907645  5.835245       2.502466  2.229576  0.4434130 2.255096  0.5579097 -0.2552056E-01 0.7126559 
1 1 1 6  5  -30 o 1.615795  0.3518601 1.962255       1.614599  5.482285       2.271128  -1.634821      2.295849  2.213022  0.5216502 1.018569  0.4723381 1.194453       0.7037203 
1 1 1 6  5  -29 o 3.512244  0.2649570 12.74689       1.859933  13.35523       2.684560  12.18533       2.579282  3.593081  0.3735735 3.431406  0.3758345 0.1616745      0.5299139 
1 1 1 6  5  -28 o 5.831329  0.1863643 34.43182       2.150439  34.20869       2.838362  34.73247       3.294783  5.814787  0.2440641 5.847871  0.2817079 -0.3308439E-01 0.3727286 
1 1 1 6  5  -27 o 1.721004  0.3389618 3.120561       1.311637  4.725234       1.819231  1.383428       1.892828  2.101850  0.4465460 1.340159  0.5100757 0.7616910      0.6779237 
1 1 1 6  5  -26 o 1.205014  0.3212827 0.6644039      1.171444  2.214411       1.685399  -0.7842544     1.629367  1.486817  0.4893278 0.9232107 0.4164717 0.5636063      0.6425655 
1 1 1 6  5  -25 o 3.096878  0.2312215 9.720995       1.429566  8.946108       1.974457  10.57477       2.072530  2.966596  0.3327815 3.227159  0.3211075 -0.2605627     0.4624431 
1 1 1 6  5  -24 o 6.798214  0.1569971 46.62606       2.129476  42.87526       3.008652  50.39126       3.014424  6.521866  0.2306589 7.074562  0.2130467 -0.5526962     0.3139943 
1 1 1 6  5  -23 o 1.843707  0.3240537 3.666362       1.189025  3.366591       1.770795  3.912487       1.604541  1.773116  0.4852338 1.914298  0.4296410 -0.1411816     0.6481075 
1 1 1 6  5  -22 o 1.690003  0.3416008 2.603373       1.267644  4.918835       2.072940  1.220271       1.602120  2.133343  0.4953498 1.246663  0.4705243 0.8866795      0.6832017 
1 1 1 6  5  -21 o 6.983558  0.1870008 49.41496       2.611499  48.27972       3.675533  50.57231       3.711159  6.901935  0.2662683 7.065180  0.2626373 -0.1632452     0.3740016 
1 1 1 6  5  -20 o 8.834093  0.1836603 79.23447       3.244927  79.23643       4.596444  79.23251       4.581630  8.833986  0.2601568 8.834200  0.2593121 -0.2136230E-03 0.3673205 
1 1 1 6  5  -19 o 1.350998  0.3607187 1.256564       1.379991  2.595203       2.085650  0.2141568      1.840469  1.589186  0.5446151 1.112810  0.4731451 0.4763767      0.7214374 
1 1 1 6  5  -18 o 1.397694  0.3592675 1.820016       1.309843  1.390687       1.859063  2.243243       1.845804  1.311576  0.5039937 1.483813  0.5121357 -0.1722368     0.7185351 
1 1 1 6  5  -17 o 3.716715  0.3330903 14.93963       2.113373  15.10191       2.441455  14.45461       4.220831  3.824160  0.3192146 3.609269  0.5847210 0.2148905      0.6661806 
1 1 1 6  5  -16 o 3.576837  0.3823201 13.89012       2.197742  13.72446       2.496781  14.46007       4.631246  3.638326  0.3431222 3.515348  0.6833313 0.1229782      0.7646402 
1 1 1 6  5  -15 o 3.868023  0.3357458 15.04715       2.242650  14.20700       2.561636  17.80439       4.640646  3.705623  0.3456418 4.030424  0.5757019 -0.3248012     0.6714916 
1 1 1 6  5  -14 o 2.437872  0.3085258 6.329170       1.468296  5.752763       2.072786  6.909708       2.080203  2.299647  0.4666240 2.576097  0.4037509 -0.2764499     0.6170517 
1 1 1 6  5  -13 o 3.182477  0.2548384 10.35357       1.613333  11.08918       2.438148  9.780614       2.151785  3.279466  0.3717295 3.085489  0.3486943 0.1939769      0.5096769 
1 1 1 6  5  -12 o 1.225121  0.3909279 -0.6202003     1.622977  -0.5698197     3.682376  -0.6323463     1.808061  1.454591  0.6430439 0.9956510 0.4447392 0.4589403      0.7818558 
1 1 1 6  5  -11 o 1.119537  0.2833475 0.6142108      1.009259  -1.866455      1.622586  2.179597       1.288945  0.8003462 0.3792429 1.438728  0.4210916 -0.6383820     0.5666951 
1 1 1 6  5  -10 o 1.237645  0.3476040 0.8307467      1.298539  1.430389       1.890885  0.2955488      1.786389  1.350102  0.5107837 1.125187  0.4716080 0.2249153      0.6952080 
1 1 1 6  5  -9  o 2.635338  0.4022667 7.110353       2.120218  0.000000       0.000000  7.110353       2.120218  ?         ?         2.635338  0.4022667 ?              ?         
1 1 1 6  5  -8  o 10.45224  0.3312397 110.8660       6.924394  0.000000       0.000000  110.8660       6.924394  ?         ?         10.45224  0.3312397 ?              ?         
1 1 1 6  5  -7  o 5.948890  0.3246794 35.85194       3.862963  0.000000       0.000000  35.85194       3.862963  ?         ?         5.948890  0.3246794 ?              ?         
1 1 1 6  5  -6  o 3.244419  0.3680169 10.69598       2.388002  0.000000       0.000000  10.69598       2.388002  ?         ?         3.244419  0.3680169 ?              ?         
1 1 1 6  5  -5  o 9.201776  0.2367253 85.79407       4.351387  83.53886       6.255068  87.90890       6.057277  9.081238  0.3443951 9.322313  0.3248806 -0.2410755     0.4734505 
1 1 1 6  5  -4  o 12.47020  0.2487814 157.7524       6.194690  150.0294       8.852568  165.1627       8.671470  12.16516  0.3638492 12.77525  0.3393856 -0.6100883     0.4975629 
1 1 1 6  5  -3  o 5.982240  0.2393414 36.30511       2.855541  34.23107       4.111811  38.23728       3.968683  5.813580  0.3536384 6.150900  0.3226099 -0.3373199     0.4786829 
1 1 1 6  5  -2  o 2.365433  0.2326368 5.684874       1.094447  5.104710       1.569228  6.234370       1.527191  2.245696  0.3493856 2.485169  0.3072609 -0.2394729     0.4652737 
1 1 1 6  5  -1  o 3.648995  0.2828126 13.53276       2.061747  13.35328       2.973627  13.69892       2.861127  3.624204  0.4102455 3.673786  0.3893977 -0.4958200E-01 0.5656253 
1 1 1 6  5  0   o 11.10843  0.2485303 124.1480       5.521562  0.000000       0.000000  124.1480       5.521562  ?         ?         11.10843  0.2485303 ?              ?         
1 1 1 6  5  1   o 1.984309  0.5271391 4.187941       2.127481  0.000000       0.000000  4.187941       2.127481  ?         ?         1.984309  0.5271391 ?              ?         
1 1 1 6  5  2   o 1.509990  0.5277690 2.107864       1.963176  0.000000       0.000000  2.107864       1.963176  ?         ?         1.509990  0.5277690 ?              ?         
1 1 1 6  5  3   o 6.276760  0.3437046 39.87490       4.314703  0.000000       0.000000  39.87490       4.314703  ?         ?         6.276760  0.3437046 ?              ?         
1 1 1 6  5  4   o 7.689692  0.3403198 59.84386       5.233908  0.000000       0.000000  59.84386       5.233908  ?         ?         7.689692  0.3403198 ?              ?         
1 1 1 6  5  5   o 3.908912  0.3708049 15.50941       2.898887  0.000000       0.000000  15.50941       2.898887  ?         ?         3.908912  0.3708049 ?              ?         
1 1 1 6  5  6   o 1.057018  0.4611698 -0.3005390     1.837818  0.000000       0.000000  -0.3005390     1.837818  ?         ?         1.057018  0.4611698 ?              ?         
1 1 1 6  5  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  5  8   o 2.873984  0.4312164 8.466936       2.478618  0.000000       0.000000  8.466936       2.478618  ?         ?         2.873984  0.4312164 ?              ?         
1 1 1 6  5  9   o 6.386487  0.3516986 41.52949       4.492237  41.52949       4.492237  0.000000       0.000000  6.386487  0.3516986 ?         ?         ?              ?         
1 1 1 6  5  10  o 1.412154  0.3792958 1.554590       1.481689  1.243610       2.187546  1.818195       2.014040  1.376568  0.5416460 1.447741  0.5311127 -0.7117260E-01 0.7585915 
1 1 1 6  5  11  o 2.869452  0.3948818 8.962786       2.026803  8.547375       3.711105  9.139359       2.419513  2.760013  0.6773489 2.978891  0.4061096 -0.2188778     0.7897636 
1 1 1 6  5  12  o 3.885138  0.3788721 15.65905       2.164201  16.86101       5.183150  15.40525       2.381761  3.881480  0.6931069 3.888795  0.3062338 -0.7315159E-02 0.7577442 
1 1 1 6  5  13  o 2.477513  0.3289953 6.466660       1.590666  7.677862       2.375485  5.482117       2.141716  2.713032  0.4377917 2.241995  0.4912129 0.4710364      0.6579906 
1 1 1 6  5  14  o 1.150029  0.4924753 0.1264129      2.019870  0.1264129      2.019870  0.000000       0.000000  1.150029  0.4924753 ?         ?         ?              ?         
1 1 1 6  5  15  o 3.520039  0.2567289 12.84951       1.804605  11.89922       2.511064  13.86455       2.595211  3.382668  0.3711662 3.657410  0.3547880 -0.2747428     0.5134578 
1 1 1 6  5  16  o 4.147490  0.2420055 17.88695       1.992784  17.30738       2.972703  18.35995       2.685565  4.076392  0.3646243 4.218587  0.3183015 -0.1421952     0.4840111 
1 1 1 6  5  17  o 3.172836  0.2189991 10.30275       1.377594  10.92299       2.114560  9.845395       1.815811  3.250329  0.3252840 3.095343  0.2933134 0.1549857      0.4379982 
1 1 1 6  5  18  o 1.943135  0.3131924 4.128279       1.182103  4.273375       1.797059  4.017610       1.569454  1.966955  0.4642753 1.919315  0.4204833 0.4763985E-01  0.6263847 
1 1 1 6  5  19  o 5.932585  0.1807960 35.98035       2.109157  34.92606       3.269172  36.73209       2.760522  5.847636  0.2795294 6.017534  0.2293732 -0.1698980     0.3615920 
1 1 1 6  5  20  o 12.98569  0.2335026 176.3277       4.992243  166.3360       10.51730  179.2337       5.671947  12.65182  0.4156438 13.31957  0.2129179 -0.6677494     0.4670051 
1 1 1 6  5  21  o 1.570357  0.3777008 2.448880       1.427388  2.044443       2.054398  2.826329       1.984669  1.492049  0.5380662 1.648664  0.5302039 -0.1566154     0.7554016 
1 1 1 6  5  22  o 1.708722  0.3922879 3.016334       1.624524  1.311688       2.572561  4.146945       2.095102  1.460824  0.5833696 1.956620  0.5246323 -0.4957962     0.7845758 
1 1 1 6  5  23  o 1.812155  0.3408252 3.725061       1.324173  1.854266       2.144489  4.877909       1.683437  1.476654  0.5469431 2.147656  0.4068176 -0.6710024     0.6816504 
1 1 1 6  5  24  o 5.248734  0.1900442 27.53437       1.942084  29.20218       3.167671  26.52990       2.458306  5.368865  0.2950038 5.128602  0.2396663 0.2402625      0.3800883 
1 1 1 6  5  25  f 2.402353  0.4128919 7.601470       1.756490  2.386596       4.342893  8.621361       1.920586  1.892015  0.7571141 2.912692  0.3296926 -1.020676      0.8257838 
1 1 1 6  5  26  o 2.076735  0.3119109 4.492986       1.248953  5.589989       1.922847  3.692411       1.642638  2.296195  0.4346189 1.857276  0.4475042 0.4389195      0.6238218 
1 1 1 6  5  27  o 5.122643  0.1886120 26.24765       1.883815  27.90447       3.062100  25.23874       2.389511  5.245263  0.2918919 5.000022  0.2389500 0.2452412      0.3772241 
1 1 1 6  5  28  o 3.813334  0.2092070 14.80659       1.569989  14.70996       2.442978  14.87458       2.049175  3.796828  0.3217130 3.829841  0.2675275 -0.3301334E-01 0.4184139 
1 1 1 6  5  29  o 3.360217  0.2506469 11.76777       1.609875  12.10525       2.020403  11.18089       2.664336  3.442848  0.2934203 3.277586  0.4064479 0.1652620      0.5012937 
1 1 1 6  5  30  o 1.489276  0.3375750 2.353692       1.150273  1.912295       1.683952  2.739807       1.574974  1.392669  0.4886832 1.585883  0.4658499 -0.1932138     0.6751499 
1 1 1 6  5  31  o 3.366130  0.2735352 10.66775       1.701658  8.863997       1.995543  15.47469       3.257674  2.918202  0.3419131 3.814058  0.4270614 -0.8958557     0.5470704 
1 1 1 6  5  32  o 3.956747  0.2855970 17.87340       1.931100  19.46283       2.285363  13.90537       3.610957  4.354923  0.2623885 3.558570  0.5073606 0.7963524      0.5711939 
1 1 1 6  5  33  o 2.831316  0.3596736 8.785310       1.975404  7.087862       2.662432  10.86414       2.946384  2.489108  0.5495146 3.173524  0.4642133 -0.6844168     0.7193471 
1 1 1 6  5  34  o 1.506127  0.4583841 -0.5571979     2.389891  3.370315       4.300581  -2.311996      2.874629  1.907213  0.7565804 1.105041  0.5177355 0.8021722      0.9167682 
1 1 1 6  5  35  o 1.608950  0.3645036 2.829744       1.440357  0.8604507      2.395799  3.944423       1.802480  1.331050  0.5510338 1.886850  0.4772977 -0.5558009     0.7290071 
1 1 1 6  5  36  o 3.842367  0.2584780 15.30356       1.982117  14.02949       2.722058  16.74161       2.891921  3.670566  0.3707954 4.014169  0.3602141 -0.3436031     0.5169560 
1 1 1 6  5  37  o 6.394700  0.1639614 41.55136       2.095683  40.22911       2.902611  42.99118       3.028910  6.289070  0.2307663 6.500330  0.2329812 -0.2112603     0.3279228 
1 1 1 6  5  38  o 1.766476  0.3747908 3.273340       1.528638  1.573262       2.060081  5.356303       2.280293  1.368478  0.5292614 2.164474  0.5308061 -0.7959956     0.7495816 
1 1 1 6  5  39  o 2.871719  0.2812847 9.063459       1.518634  6.580899       2.151170  11.52994       2.144192  2.423489  0.4606556 3.319949  0.3229255 -0.8964598     0.5625695 
1 1 1 6  5  40  o 5.675138  0.1915215 33.33845       2.125976  33.51813       3.376852  33.22047       2.736341  5.667030  0.2979385 5.683247  0.2407375 -0.1621675E-01 0.3830429 
1 1 1 6  5  41  o 7.887165  0.1942472 64.56734       3.061704  65.11784       4.258531  63.97833       4.404988  7.928296  0.2685653 7.846035  0.2807143 0.8226156E-01  0.3884943 
1 1 1 6  5  42  o 1.517689  0.4134741 2.187931       1.812468  2.935599       2.336304  1.057785       2.872383  1.629672  0.5752792 1.405706  0.5940515 0.2239660      0.8269483 
1 1 1 6  5  43  o 1.546824  0.4304773 2.243125       1.974501  3.310595       2.156887  -3.279972      4.906148  1.701323  0.5532495 1.392325  0.6596648 0.3089982      0.8609545 
1 1 1 6  5  44  o 5.747527  0.1818950 33.90372       2.085883  31.31954       2.840500  36.92817       3.072962  5.510628  0.2577293 5.984426  0.2567466 -0.4737978     0.3637900 
1 1 1 6  5  45  o 4.409081  0.2023896 20.39145       1.770635  17.56047       2.503120  23.22667       2.504994  4.087873  0.3061642 4.730289  0.2647823 -0.6424160     0.4047792 
1 1 1 6  5  46  o 1.116818  0.3418920 0.2851285      1.423957  0.8469763      1.900848  -0.4333716     2.149569  1.174112  0.4888332 1.059524  0.4781241 0.1145880      0.6837839 
1 1 1 6  5  47  o 3.448447  0.2667359 13.09002       1.829522  12.95979       2.460773  13.25095       2.735674  3.445904  0.3570577 3.450990  0.3963608 -0.5085468E-02 0.5334718 
1 1 1 6  5  48  o 4.248259  0.2279877 19.10020       1.918934  16.12667       2.542386  23.03685       2.925287  3.864358  0.3289532 4.632160  0.3157585 -0.7678020     0.4559755 
1 1 1 6  5  49  o 1.447613  0.3797447 2.310340       1.518795  1.242581       2.157500  3.359304       2.138427  1.258847  0.5221717 1.636380  0.5515078 -0.3775328     0.7594894 
1 1 1 6  5  50  o 1.122392  0.3436671 0.4846320      1.429409  0.8318436E-02  2.132941  0.8729479      1.925861  1.084884  0.4839343 1.159901  0.4880944 -0.7501638E-01 0.6873343 
1 1 1 6  5  51  o 2.546071  0.3794891 8.452991       1.839444  7.188174       3.015658  9.202394       2.321273  2.257057  0.6391033 2.835084  0.4093834 -0.5780265     0.7589781 
1 1 1 6  5  52  o 2.245431  0.3878496 6.827635       1.723395  5.724799       2.792399  7.506164       2.190311  1.998476  0.6273589 2.492386  0.4562127 -0.4939095     0.7756991 
1 1 1 6  5  53  o 2.779825  0.3820711 10.42322       2.006804  7.586960       3.115251  12.43507       2.623727  2.273195  0.6515937 3.286455  0.3991728 -1.013260      0.7641422 
1 1 1 6  5  54  o 0.9338456 0.3133380 -1.450771      1.548635  -1.379287      2.006835  -1.556005      2.434919  0.8941286 0.4231262 0.9735628 0.4622630 -0.7943422E-01 0.6266761 
1 1 1 6  5  55  o 1.100099  0.3320701 -1.865818      1.569420  -5.901033      2.075565  3.521525       2.398227  0.6477292 0.3275880 1.552468  0.5777268 -0.9047389     0.6641401 
1 1 1 6  5  56  o 5.868430  0.1782906 37.41497       2.091077  35.63171       2.935418  39.25222       2.979533  5.717981  0.2566831 6.018878  0.2475157 -0.3008971     0.3565813 
1 1 1 6  6  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  6  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  6  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 6  6  3   o 6.406553  0.3760533 42.39180       4.818410  0.000000       0.000000  42.39180       4.818410  ?         ?         6.406553  0.3760533 ?              ?         
1 1 1 6  6  4   o 5.755926  0.4072098 34.45830       4.687738  0.000000       0.000000  34.45830       4.687738  ?         ?         5.755926  0.4072098 ?              ?         
1 1 1 6  6  5   o 3.350329  0.4911751 11.89193       3.291197  0.000000       0.000000  11.89193       3.291197  ?         ?         3.350329  0.4911751 ?              ?         
1 1 1 6  6  6   o 2.278308  0.5296029 5.762344       2.367387  0.000000       0.000000  5.762344       2.367387  ?         ?         2.278308  0.5296029 ?              ?         
1 1 1 6  6  7   o 7.493884  0.3363777 57.92099       5.041551  0.000000       0.000000  57.92099       5.041551  ?         ?         7.493884  0.3363777 ?              ?         
1 1 1 6  6  8   o 2.796637  0.3390737 8.717274       1.794034  6.374215       2.613807  10.80428       2.466859  2.375275  0.5594389 3.217998  0.3832909 -0.8427227     0.6781474 
1 1 1 6  6  9   o 3.859197  0.4531437 15.82227       3.497542  15.82227       3.497542  0.000000       0.000000  3.859197  0.4531437 ?         ?         ?              ?         
1 1 1 6  6  10  o 1.564813  0.4066721 2.379850       1.648509  1.989040       2.721642  2.606314       2.071797  1.549115  0.6057655 1.580512  0.5427495 -0.3139722E-01 0.8133442 
1 1 1 6  6  11  o 2.615722  0.3887312 7.964184       1.954569  6.185854       3.114889  9.119166       2.510291  2.296471  0.6492780 2.934973  0.4276515 -0.6385016     0.7774623 
1 1 1 6  6  12  o 1.795032  0.3479480 3.367542       1.564857  6.300959       2.146931  0.4276983E-01  2.285663  2.395368  0.4649094 1.194696  0.5178133 1.200672       0.6958960 
1 1 1 6  6  13  o 4.577645  0.3225366 21.61161       2.952917  21.61161       2.952917  0.000000       0.000000  4.577645  0.3225366 ?         ?         ?              ?         
1 1 1 6  6  14  o 1.594871  0.4212659 2.411708       1.718403  2.902081       1.961456  0.7927101      3.564005  1.645820  0.5268638 1.543922  0.6574758 0.1018975      0.8425319 
1 1 1 6  6  15  o 2.744211  0.4639115 8.755411       2.335066  9.184996       2.709362  7.514851       4.604180  2.957823  0.4579995 2.530599  0.8069028 0.4272234      0.9278230 
1 1 1 6  6  16  o 6.216688  0.2761705 39.25121       3.433731  0.000000       0.000000  39.25121       3.433731  ?         ?         6.216688  0.2761705 ?              ?         
1 1 1 6  6  17  o 1.541387  0.3542591 2.508778       1.289345  1.040703       2.299381  3.182080       1.557190  1.362121  0.5488394 1.720652  0.4480775 -0.3585304     0.7085183 
1 1 1 6  6  18  o 1.614690  0.3568591 2.698597       1.244954  2.677546       2.096353  2.710066       1.547366  1.631301  0.5460737 1.598079  0.4595619 0.3322172E-01  0.7137182 
1 1 1 6  6  19  o 2.069582  0.3418044 4.618278       1.370308  4.514840       2.161040  4.687836       1.772132  2.042173  0.5259183 2.096992  0.4367276 -0.5481935E-01 0.6836088 
1 1 1 6  6  20  o 4.602781  0.2056304 21.62950       1.825533  20.78241       2.975091  22.14105       2.311936  4.521755  0.3289753 4.683808  0.2468009 -0.1620531     0.4112608 
1 1 1 6  6  21  o 5.974343  0.2040901 36.13238       2.438161  36.31210       3.485250  35.96012       3.412075  5.988285  0.2910057 5.960402  0.2862286 0.2788305E-01  0.4081803 
1 1 1 6  6  22  o 2.109325  0.3010067 4.674771       1.254650  7.117949       1.843633  2.567228       1.712321  2.643832  0.3486668 1.574818  0.4907663 1.069014       0.6020133 
1 1 1 6  6  23  o 4.270497  0.2379931 18.55937       2.018633  21.54108       2.911757  15.80015       2.801018  4.605120  0.3161434 3.935875  0.3558317 0.6692448      0.4759862 
1 1 1 6  6  24  o 3.446588  0.2571760 13.07705       1.627658  7.870423       2.433787  17.29011       2.189290  2.759812  0.4409334 4.133363  0.2648315 -1.373551      0.5143520 
1 1 1 6  6  25  o 2.240007  0.3025483 5.294888       1.324576  4.526398       1.847639  6.107485       1.899922  2.045939  0.4624141 2.434076  0.3902757 -0.3881376     0.6050966 
1 1 1 6  6  26  o 0.9618374 0.3084407 -0.9361423     1.280186  -0.5248469     1.900092  -1.278050      1.732416  1.031517  0.4586687 0.8921580 0.4125116 0.1393588      0.6168815 
1 1 1 6  6  27  o 2.598672  0.3567871 7.485405       1.800946  5.954554       2.600048  8.897233       2.496926  2.291857  0.5696958 2.905487  0.4296915 -0.6136293     0.7135742 
1 1 1 6  6  28  o 1.334634  0.3539460 1.110017       1.361690  -0.2292048     1.801064  2.896953       2.080450  1.031474  0.4531018 1.637793  0.5438841 -0.6063192     0.7078921 
1 1 1 6  6  29  o 4.037706  0.2840526 17.16593       2.267922  16.47943       2.969061  18.12756       3.514025  3.956204  0.3752412 4.119208  0.4265413 -0.1630042     0.5681051 
1 1 1 6  6  30  o 1.623895  0.4086675 2.554227       1.596476  1.986291       1.951307  3.704090       2.776508  1.429119  0.5230036 1.818672  0.6280954 -0.3895537     0.8173351 
1 1 1 6  6  31  o 3.331245  0.3489575 11.96517       2.316619  10.67447       3.171841  13.44089       3.391575  3.132880  0.5062181 3.529609  0.4804462 -0.3967295     0.6979150 
1 1 1 6  6  32  o 3.310387  0.3424920 11.73358       2.241942  11.59052       2.954062  11.92792       3.442964  3.303280  0.4471407 3.317493  0.5189105 -0.1421237E-01 0.6849839 
1 1 1 6  6  33  o 3.780876  0.2795275 14.96382       2.113062  14.95113       3.024652  14.97591       2.953267  3.777126  0.4003907 3.784625  0.3901664 -0.7498503E-02 0.5590550 
1 1 1 6  6  34  o 3.025390  0.3584902 9.855806       2.041410  9.490013       2.557200  10.49849       3.389577  2.998707  0.4263838 3.052072  0.5764180 -0.5336523E-01 0.7169803 
1 1 1 6  6  35  o 3.813581  0.2155084 15.05023       1.633340  16.91377       2.307423  13.17868       2.312368  4.058560  0.2842663 3.568603  0.3239878 0.4899571      0.4310167 
1 1 1 6  6  36  o 6.184759  0.2212905 38.02865       2.516975  35.60668       2.979000  44.07115       4.705377  5.894598  0.2526889 6.474920  0.3633541 -0.5803218     0.4425809 
1 1 1 6  6  37  o 5.186209  0.1883378 27.77483       1.952019  28.97039       2.759130  26.57676       2.762017  5.301681  0.2602127 5.070737  0.2723486 0.2309432      0.3766755 
1 1 1 6  6  38  o 3.685487  0.2650549 14.89890       1.892853  11.73449       2.804115  17.54780       2.565560  3.280391  0.4274055 4.090583  0.3135934 -0.8101919     0.5301097 
1 1 1 6  6  39  o 5.111334  0.2031591 26.98887       2.068210  29.64139       3.101202  24.86412       2.775593  5.333348  0.2907369 4.889320  0.2838425 0.4440284      0.4063182 
1 1 1 6  6  40  o 6.297810  0.2610044 43.15934       3.117310  38.49073       5.121863  45.90626       3.928777  5.953700  0.4301412 6.641921  0.2957561 -0.6882210     0.5220087 
1 1 1 6  6  41  o 1.555133  0.4005466 2.346645       1.774602  3.920296       2.320363  0.1291763      2.754422  1.829991  0.5714595 1.280275  0.5614127 0.5497168      0.8010932 
1 1 1 6  6  42  f 1.192495  0.3765908 -0.6135149     1.765125  -1.436124      2.204634  0.8554549      2.946090  0.9927698 0.4612320 1.392220  0.5954390 -0.3994497     0.7531816 
1 1 1 6  6  43  o 3.193204  0.2784732 11.09362       1.766188  10.15351       2.565598  11.94049       2.435046  3.046527  0.4210692 3.339882  0.3645408 -0.2933547     0.5569464 
1 1 1 6  6  44  o 6.306745  0.1780743 41.38990       2.243399  40.33885       3.224930  42.37545       3.122823  6.221998  0.2591555 6.391492  0.2442953 -0.1694942     0.3561486 
1 1 1 6  6  45  o 4.702147  0.2008499 23.37297       1.888411  23.08939       2.687773  23.64942       2.653784  4.670670  0.2877289 4.733625  0.2803119 -0.6295586E-01 0.4016998 
1 1 1 6  6  46  o 2.006589  0.3836055 5.024531       1.583334  5.970829       2.339207  4.224410       2.150963  2.185069  0.5386918 1.828109  0.5462818 0.3569602      0.7672110 
1 1 1 6  6  47  o 1.487056  0.3862870 2.574764       1.573334  1.381774       2.441144  3.422430       2.057725  1.319372  0.5520301 1.654740  0.5404937 -0.3353686     0.7725740 
1 1 1 6  6  48  o 2.475048  0.3590190 7.573495       1.747633  9.645959       2.469460  5.494081       2.473598  2.905478  0.4249663 2.044618  0.5787765 0.8608599      0.7180381 
1 1 1 6  6  49  o 1.674764  0.3857649 3.209007       1.718919  0.5510062      2.366809  6.175858       2.500538  1.185433  0.5201041 2.164094  0.5698683 -0.9786606     0.7715297 
1 1 1 6  6  50  o 1.093254  0.3548598 -0.6390898     1.798318  -1.793453      2.584524  0.4442973      2.503809  1.000294  0.4753325 1.186214  0.5270302 -0.1859200     0.7097195 
1 1 1 6  6  51  o 2.870160  0.3756626 10.96271       2.014195  7.862166       3.094403  13.24217       2.653224  2.335292  0.6424160 3.405027  0.3896039 -1.069736      0.7513251 
1 1 1 6  6  52  o 4.374368  0.2586526 22.17465       2.142843  19.30905       3.466912  23.94615       2.725875  4.045057  0.4285368 4.703679  0.2897598 -0.6586223     0.5173051 
1 1 1 6  6  53  o 2.797342  0.3551843 9.691312       1.914597  12.81543       2.998675  7.541253       2.487659  3.220840  0.4655113 2.373844  0.5365844 0.8469968      0.7103687 
1 1 1 6  6  54  o 1.238532  0.3763939 1.587615       1.678978  1.743599       2.249360  1.391372       2.522998  1.249980  0.5268281 1.227085  0.5377188 0.2289474E-01  0.7527877 
1 1 1 6  6  55  o 1.691229  0.3983344 4.515574       1.749171  6.389439       2.402632  2.402349       2.551474  2.055384  0.5663419 1.327074  0.5603018 0.7283102      0.7966689 
1 1 1 7  0  -60 o 1.573234  0.4908416 1.441561       2.263809  4.723363       3.756185  -0.4304909     2.836937  2.046060  0.8102982 1.100408  0.5541829 0.000000       0.000000  
1 1 1 7  0  -59 o 2.014914  0.5407713 3.240609       2.221724  7.316359       3.800096  1.123952       2.738522  2.661616  0.8888305 1.368212  0.6162099 0.000000       0.000000  
1 1 1 7  0  -58 o 1.906684  0.5281231 1.472360       2.711489  -4.335647      3.705949  8.163410       3.977708  0.9235474 0.5290273 2.889821  0.9142135 0.000000       0.000000  
1 1 1 7  0  -57 o 4.749064  0.4076781 23.75949       3.382833  20.41670       4.816772  27.01295       4.751983  4.645941  0.6425128 4.852188  0.5019792 0.000000       0.000000  
1 1 1 7  0  -56 o 2.353754  0.8338903 5.152863       3.470902  0.000000       0.000000  5.152863       3.470902  2.353754  0.8338903 2.353754  0.8338903 0.000000       0.000000  
1 1 1 7  0  -55 o 3.208235  0.8248847 9.238816       3.624529  0.000000       0.000000  9.238816       3.624529  3.208235  0.8248847 3.208235  0.8248847 0.000000       0.000000  
1 1 1 7  0  -54 o 1.760703  0.7570168 2.228040       3.775393  0.000000       0.000000  2.228040       3.775393  1.760703  0.7570168 1.760703  0.7570168 0.000000       0.000000  
1 1 1 7  0  -53 o 0.000000  0.5210657 18.06346       3.942892  0.000000       0.000000  18.06346       3.942892  0.000000  0.5210657 0.000000  0.5210657 0.000000       0.000000  
1 1 1 7  0  -52 o 3.505161  0.7410752 10.77994       3.641078  0.000000       0.000000  10.77994       3.641078  3.505161  0.7410752 3.505161  0.7410752 0.000000       0.000000  
1 1 1 7  0  -51 o 3.098891  0.8924399 8.478990       3.893974  0.000000       0.000000  8.478990       3.893974  3.098891  0.8924399 3.098891  0.8924399 0.000000       0.000000  
1 1 1 7  0  -50 o 3.127353  0.5004988 7.775871       2.046305  9.900115       3.680509  6.825428       2.461890  3.393108  0.7885699 2.861598  0.6165659 0.000000       0.000000  
1 1 1 7  0  -49 o 5.256262  0.2510790 28.02751       2.499140  31.80236       4.299436  26.10123       3.071293  5.491157  0.3962279 5.021368  0.3084900 0.000000       0.000000  
1 1 1 7  0  -48 o 7.974027  0.2488235 69.68909       3.576627  55.20870       6.160694  77.05090       4.392701  7.244468  0.4286352 8.703587  0.2528327 0.000000       0.000000  
1 1 1 7  0  -47 o 3.533179  0.4100483 10.14637       2.062067  11.84250       3.718849  9.393353       2.477880  3.737038  0.6778284 3.329319  0.4616351 0.000000       0.000000  
1 1 1 7  0  -46 o 1.663200  0.6444945 1.915574       2.300324  0.000000       0.000000  1.915574       2.300324  1.663200  0.6444945 1.663200  0.6444945 0.000000       0.000000  
1 1 1 7  0  -45 o 2.709711  0.6452112 5.984952       2.398510  0.000000       0.000000  5.984952       2.398510  2.709711  0.6452112 2.709711  0.6452112 0.000000       0.000000  
1 1 1 7  0  -44 o 4.250235  0.3191481 18.77023       2.677741  0.000000       0.000000  18.77023       2.677741  4.250235  0.3191481 4.250235  0.3191481 0.000000       0.000000  
1 1 1 7  0  -43 o 2.368504  0.6861772 4.407589       2.294348  0.000000       0.000000  4.407589       2.294348  2.368504  0.6861772 2.368504  0.6861772 0.000000       0.000000  
1 1 1 7  0  -42 o 1.008741  0.3776921 -2.273459      1.787625  -1.760718      3.598139  -2.441494      2.059822  1.248683  0.6267182 0.7688001 0.4216985 0.000000       0.000000  
1 1 1 7  0  -41 o 10.68589  0.2233994 116.4497       4.382952  115.4828       7.910803  116.8779       5.264897  10.61719  0.3735960 10.75460  0.2450615 0.000000       0.000000  
1 1 1 7  0  -40 o 2.228800  0.3441766 13.63158       2.169529  17.04622       4.217015  12.40247       2.530039  4.457600  0.5729139 0.000000  0.3815756 0.000000       0.000000  
1 1 1 7  0  -39 o 0.000000  0.4915649 16.91755       3.721350  0.000000       0.000000  16.91755       3.721350  0.000000  0.4915649 0.000000  0.4915649 0.000000       0.000000  
1 1 1 7  0  -38 o 1.296138  0.4182609 -0.5402606     1.893340  -2.758946      2.646803  1.784733       2.709472  0.8974456 0.4863662 1.694831  0.6806002 0.000000       0.000000  
1 1 1 7  0  -37 f 1.658160  0.4489486 12.73678       2.550480  17.38613       3.821792  9.003503       3.424646  0.000000  0.4983721 3.316320  0.7468900 0.000000       0.000000  
1 1 1 7  0  -36 o 0.000000  0.3583193 17.12889       2.725038  18.77852       4.127223  15.85394       3.628364  0.000000  0.5162606 0.000000  0.4970369 0.000000       0.000000  
1 1 1 7  0  -35 o 4.710394  0.3482176 21.46079       2.887894  17.46245       4.258420  24.86545       3.929571  4.528929  0.5642774 4.891859  0.4081825 0.000000       0.000000  
1 1 1 7  0  -34 o 1.105871  0.3984627 -2.746954      2.189768  -0.1853018     3.074602  -5.383944      3.119486  1.392557  0.6397416 0.8191854 0.4752062 0.000000       0.000000  
1 1 1 7  0  -33 o 1.800925  0.7346406 1.681251       3.239414  0.000000       0.000000  1.681251       3.239414  1.800925  0.7346406 1.800925  0.7346406 0.000000       0.000000  
1 1 1 7  0  -32 o 4.055141  0.4277921 13.61983       2.715572  12.63909       3.851441  14.58941       3.829450  3.929084  0.6446270 4.181200  0.5625659 0.000000       0.000000  
1 1 1 7  0  -31 o 9.850155  0.2618825 98.44197       5.139039  93.69342       7.216716  103.3271       7.319775  9.605629  0.3769690 10.09468  0.3636264 0.000000       0.000000  
1 1 1 7  0  -30 f 1.931996  0.7546429 2.305918       3.191722  0.000000       0.000000  2.305918       3.191722  1.931996  0.7546429 1.931996  0.7546429 0.000000       0.000000  
1 1 1 7  0  -29 o 1.168790  0.4025641 -2.030291      2.043325  0.8652916      2.848885  -5.097956      2.932317  1.546461  0.6610696 0.7911184 0.4595850 0.000000       0.000000  
1 1 1 7  0  -28 o 8.273134  0.2648060 70.06242       4.360739  68.87943       6.150555  71.25816       6.183611  8.201331  0.3767842 8.344936  0.3721860 0.000000       0.000000  
1 1 1 7  0  -27 o 1.255615  0.4084995 -0.1408574     1.801703  -1.621257      2.856781  0.8368662      2.321644  1.094736  0.5534887 1.416493  0.6009473 0.000000       0.000000  
1 1 1 7  0  -26 o 1.529131  0.6597263 0.8806137      2.886075  0.8806137      2.886075  0.000000       0.000000  1.529131  0.6597263 1.529131  0.6597263 0.000000       0.000000  
1 1 1 7  0  -25 o 1.636045  0.7007159 1.088422       3.212155  1.088422       3.212155  0.000000       0.000000  1.636045  0.7007159 1.636045  0.7007159 0.000000       0.000000  
1 1 1 7  0  -24 o 6.243645  0.3985026 40.14403       4.929737  40.14403       4.929737  0.000000       0.000000  6.243645  0.3985026 6.243645  0.3985026 0.000000       0.000000  
1 1 1 7  0  -23 o 1.769828  0.7083586 1.785721       2.919600  1.785721       2.919600  0.000000       0.000000  1.769828  0.7083586 1.769828  0.7083586 0.000000       0.000000  
1 1 1 7  0  -22 o 2.547459  0.8059229 4.880343       3.091179  4.880343       3.091179  0.000000       0.000000  2.547459  0.8059229 2.547459  0.8059229 0.000000       0.000000  
1 1 1 7  0  -21 o 3.051908  0.7660978 7.234900       3.198919  7.234900       3.198919  0.000000       0.000000  3.051908  0.7660978 3.051908  0.7660978 0.000000       0.000000  
1 1 1 7  0  -20 o 13.59967  0.2683122 186.5961       7.284199  190.4601       10.38160  182.8492       10.22305  13.73895  0.3784658 13.46039  0.3804333 0.000000       0.000000  
1 1 1 7  0  -19 o 6.976779  0.2733115 49.35486       3.783876  50.88009       5.487035  47.97183       5.224993  7.079341  0.3902494 6.874216  0.3827560 0.000000       0.000000  
1 1 1 7  0  -18 o 2.474587  0.7180853 4.598995       2.510395  0.000000       0.000000  4.598995       2.510395  2.474587  0.7180853 2.474587  0.7180853 0.000000       0.000000  
1 1 1 7  0  -17 o 1.786214  0.4843460 1.799301       1.836259  3.025875       2.737404  0.7958358      2.475957  2.091358  0.7406726 1.481071  0.6243142 0.000000       0.000000  
1 1 1 7  0  -16 o 2.704228  0.7381043 5.542293       2.757569  0.000000       0.000000  5.542293       2.757569  2.704228  0.7381043 2.704228  0.7381043 0.000000       0.000000  
1 1 1 7  0  -15 o 10.24100  0.2628818 105.7288       5.355910  114.7754       7.627996  96.93217       7.521918  10.67778  0.3581028 9.804218  0.3849542 0.000000       0.000000  
1 1 1 7  0  -14 o 1.447946  0.4160675 0.9606934      1.482495  1.667163       2.056370  0.1961577      2.139211  1.636386  0.6193123 1.259506  0.5557883 0.000000       0.000000  
1 1 1 7  0  -13 o 13.59978  0.2718737 186.0364       7.381372  187.1266       10.43738  184.9456       10.44030  13.63998  0.3832868 13.55958  0.3856845 0.000000       0.000000  
1 1 1 7  0  -12 o 1.207435  0.5346987 0.1432600      1.993908  0.000000       0.000000  0.1432600      1.993908  1.207435  0.5346987 1.207435  0.5346987 0.000000       0.000000  
1 1 1 7  0  -11 o 7.830953  0.3750188 61.92972       5.842806  0.000000       0.000000  61.92972       5.842806  7.830953  0.3750188 7.830953  0.3750188 0.000000       0.000000  
1 1 1 7  0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  3   o 13.52807  0.3814613 183.9615       10.30231  0.000000       0.000000  183.9615       10.30231  13.52807  0.3814613 13.52807  0.3814613 0.000000       0.000000  
1 1 1 7  0  4   o 31.64204  0.5400195 1007.795       34.15219  0.000000       0.000000  1007.795       34.15219  31.64204  0.5400195 31.64204  0.5400195 0.000000       0.000000  
1 1 1 7  0  5   o 7.744228  0.3667931 60.53324       5.652016  0.000000       0.000000  60.53324       5.652016  7.744228  0.3667931 7.744228  0.3667931 0.000000       0.000000  
1 1 1 7  0  6   f 2.996188  0.5801494 7.087439       2.498001  0.000000       0.000000  7.087439       2.498001  2.996188  0.5801494 2.996188  0.5801494 0.000000       0.000000  
1 1 1 7  0  7   o 3.543441  0.4726353 10.32981       2.734053  0.000000       0.000000  10.32981       2.734053  3.543441  0.4726353 3.543441  0.4726353 0.000000       0.000000  
1 1 1 7  0  8   o 2.036932  0.6697303 2.988097       2.145977  0.000000       0.000000  2.988097       2.145977  2.036932  0.6697303 2.036932  0.6697303 0.000000       0.000000  
1 1 1 7  0  9   o 1.678833  0.4438449 1.762662       1.482002  2.300607       2.144856  1.271203       2.050090  1.836766  0.6540089 1.520900  0.6002213 0.000000       0.000000  
1 1 1 7  0  10  o 1.105837  0.3577859 -0.4046409     1.363322  0.7165021      1.974509  -1.426097      1.884684  1.349354  0.5627479 0.8623201 0.4419928 0.000000       0.000000  
1 1 1 7  0  11  o 1.802692  0.3523856 13.11506       2.302416  16.53910       3.529139  10.57774       3.037996  0.000000  0.4591128 3.605384  0.5347129 0.000000       0.000000  
1 1 1 7  0  12  o 1.712807  0.4708912 1.603462       1.683412  2.270192       2.799219  1.225708       2.107008  1.907167  0.7222494 1.518447  0.6044086 0.000000       0.000000  
1 1 1 7  0  13  o 7.745788  0.2573673 60.62188       3.954333  60.00092       5.810284  61.15765       5.397091  7.705410  0.3791193 7.786166  0.3481669 0.000000       0.000000  
1 1 1 7  0  14  o 2.098416  0.4920473 2.750556       1.777268  5.363324       2.878258  1.140450       2.259470  2.672329  0.7663620 1.524504  0.6173583 0.000000       0.000000  
1 1 1 7  0  15  o 7.736151  0.3724076 60.47540       5.731565  60.47540       5.731565  0.000000       0.000000  7.736151  0.3724076 7.736151  0.3724076 0.000000       0.000000  
1 1 1 7  0  16  o 10.50634  0.3632609 111.1824       7.612397  111.1824       7.612397  0.000000       0.000000  10.50634  0.3632609 10.50634  0.3632609 0.000000       0.000000  
1 1 1 7  0  17  o 3.325714  0.7114378 8.674997       3.306785  8.674997       3.306785  0.000000       0.000000  3.325714  0.7114378 3.325714  0.7114378 0.000000       0.000000  
1 1 1 7  0  18  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  0  19  o 8.108850  0.2532139 65.99696       4.070136  75.07554       6.031827  58.40770       5.514924  8.621754  0.3511263 7.595947  0.3649377 0.000000       0.000000  
1 1 1 7  0  20  o 4.380251  0.3021072 19.54213       2.551485  21.86591       4.040058  18.00034       3.290803  4.590424  0.4499775 4.170078  0.4032311 0.000000       0.000000  
1 1 1 7  0  21  o 5.743283  0.2750872 33.45377       3.112556  36.72030       4.678277  30.85946       4.169212  5.994461  0.3941255 5.492106  0.3838712 0.000000       0.000000  
1 1 1 7  0  22  o 1.222296  0.4111227 -1.291610      1.881765  0.8489446      2.997141  -2.684489      2.417690  1.582921  0.6773848 0.8616706 0.4660874 0.000000       0.000000  
1 1 1 7  0  23  o 3.768907  0.4472773 11.63379       2.540857  11.92999       3.679232  11.36373       3.513147  3.813465  0.6394451 3.724349  0.6255701 0.000000       0.000000  
1 1 1 7  0  24  o 4.220882  0.2552559 16.96912       1.857562  15.53145       2.124926  21.62809       3.825242  3.895730  0.2759041 4.546035  0.4295337 0.000000       0.000000  
1 1 1 7  0  25  o 6.105665  0.1653000 37.73228       2.011344  37.57715       2.872072  37.88160       2.817648  6.092434  0.2365175 6.118896  0.2309888 0.000000       0.000000  
1 1 1 7  0  26  o 1.440550  0.3527320 1.446084       0.9216536 0.7312272      1.269263  2.243413       1.340481  1.158311  0.4655283 1.722788  0.5300594 0.000000       0.000000  
1 1 1 7  0  27  o 7.120124  0.1654326 51.28572       2.349837  51.31090       3.345355  51.26119       3.301424  7.121325  0.2354662 7.118923  0.2324380 0.000000       0.000000  
1 1 1 7  0  28  o 0.000000  0.3380646 12.69389       2.158305  17.66827       4.052417  10.72412       2.550076  0.000000  0.5258599 0.000000  0.4249965 0.000000       0.000000  
1 1 1 7  0  29  o 6.958675  0.2284485 50.31854       2.811862  46.76874       5.271557  51.73016       3.324258  6.755013  0.3932459 7.162338  0.2326210 0.000000       0.000000  
1 1 1 7  0  30  o 1.684487  0.4782203 0.6852023      1.428648  3.873047       3.513234  0.5361214E-01  1.563782  2.324517  0.8340887 1.044457  0.4680540 0.000000       0.000000  
1 1 1 7  0  31  o 1.961701  0.3805152 2.752126       1.207275  4.995099       1.898503  1.229317       1.564306  2.518472  0.5395566 1.404929  0.5366990 0.000000       0.000000  
1 1 1 7  0  32  o 7.637536  0.2189385 59.45607       3.086594  60.18751       3.737127  57.88626       5.474846  7.729901  0.2422708 7.545170  0.3647479 0.000000       0.000000  
1 1 1 7  0  33  o 2.489508  0.3445039 5.017353       1.220349  6.700262       1.765311  3.476991       1.688893  2.846294  0.3800390 2.132722  0.5747191 0.000000       0.000000  
1 1 1 7  0  34  o 2.721282  0.3017513 6.036867       1.263971  5.541513       1.772032  6.549931       1.803431  2.621626  0.4526103 2.820937  0.3991981 0.000000       0.000000  
1 1 1 7  0  35  o 2.978473  0.5207125 7.212571       2.344015  10.42597       3.392500  4.277114       3.242464  3.570788  0.6468553 2.386157  0.8161765 0.000000       0.000000  
1 1 1 7  0  36  o 5.722300  0.3970595 33.94265       4.493943  0.000000       0.000000  33.94265       4.493943  5.722300  0.3970595 5.722300  0.3970595 0.000000       0.000000  
1 1 1 7  0  37  o 6.360284  0.2483824 42.42924       3.069966  46.95519       4.109663  36.71486       4.617803  6.777609  0.3045797 5.942959  0.3924366 0.000000       0.000000  
1 1 1 7  0  38  o 1.403264  0.3864065 1.300477       1.198609  0.4678321      2.002021  1.765679       1.496440  1.247615  0.5439507 1.558913  0.5489605 0.000000       0.000000  
1 1 1 7  0  39  o 1.383268  0.3925645 1.078627       1.230295  1.230687       2.058142  0.9940816      1.534670  1.465042  0.5910395 1.301494  0.5168170 0.000000       0.000000  
1 1 1 7  0  40  o 2.389270  0.3971020 4.721930       1.391954  6.337880       1.943643  3.020517       1.994378  2.782128  0.4610877 1.996412  0.6466514 0.000000       0.000000  
1 1 1 7  0  41  o 2.588144  0.3843734 5.632231       1.428494  7.644905       2.004261  3.554256       2.036515  3.025219  0.4069043 2.151069  0.6522274 0.000000       0.000000  
1 1 1 7  0  42  o 1.655113  0.4287550 1.896872       1.365643  1.283238       1.909077  2.539950       1.954340  1.460406  0.5779820 1.849820  0.6334509 0.000000       0.000000  
1 1 1 7  0  43  o 4.386472  0.2154037 19.87128       1.864736  21.10472       2.625721  18.61617       2.648698  4.531054  0.2925441 4.241889  0.3162484 0.000000       0.000000  
1 1 1 7  0  44  f 6.333808  0.2097391 40.32773       2.541534  38.25825       3.150519  44.18410       4.300711  6.123893  0.2582764 6.543723  0.3305379 0.000000       0.000000  
1 1 1 7  0  45  o 1.441698  0.4072094 0.5274362      1.446502  -1.295731      1.869041  3.250407       2.284163  0.8461396 0.4365588 2.037256  0.6875278 0.000000       0.000000  
1 1 1 7  0  46  o 3.069604  0.4839701 7.899217       2.291338  7.899217       2.291338  0.000000       0.000000  3.069604  0.4839701 3.069604  0.4839701 0.000000       0.000000  
1 1 1 7  0  47  o 1.504289  0.5980831 1.424631       2.059326  1.424631       2.059326  0.000000       0.000000  1.504289  0.5980831 1.504289  0.5980831 0.000000       0.000000  
1 1 1 7  0  48  o 2.901385  0.5073199 6.577798       1.825088  6.207426       2.099673  7.722563       3.691393  2.751533  0.5301863 3.051236  0.8650991 0.000000       0.000000  
1 1 1 7  0  49  o 6.913715  0.2283724 49.20102       2.945275  48.87978       3.589813  49.86261       5.151665  6.917615  0.2603056 6.909816  0.3753090 0.000000       0.000000  
1 1 1 7  0  50  o 1.817980  0.4856909 1.966692       1.663779  0.9667241      1.977900  4.386487       3.076809  1.341396  0.5614489 2.294564  0.7926903 0.000000       0.000000  
1 1 1 7  0  51  o 2.293123  0.5217951 4.650959       1.920334  5.148899       2.365527  3.688584       3.288600  2.491619  0.6855820 2.094627  0.7868022 0.000000       0.000000  
1 1 1 7  0  52  o 2.880468  0.5553868 6.913363       2.089981  6.502138       2.475377  7.934258       3.900249  2.779716  0.6476313 2.981221  0.9024366 0.000000       0.000000  
1 1 1 7  0  53  o 1.902746  0.5327128 2.090188       2.508414  -1.280985      3.384068  6.201199       3.736998  1.181445  0.5996265 2.624047  0.8806700 0.000000       0.000000  
1 1 1 7  0  54  o 2.736332  0.5711064 7.384972       2.677338  4.079787       4.073185  9.899331       3.552629  2.126272  0.8430230 3.346393  0.7706896 0.000000       0.000000  
1 1 1 7  0  55  o 2.973221  0.6553348 8.284575       2.907175  9.021805       4.165888  7.584715       4.058930  3.109078  0.9312658 2.837364  0.9222791 0.000000       0.000000  
1 1 1 7  0  56  o 1.546378  0.4658590 1.784072       1.940209  2.431390       2.250162  -0.9207433E-01 3.830789  1.725870  0.6498642 1.366886  0.6676638 0.000000       0.000000  
1 1 1 7  0  57  o 1.780129  0.5079460 2.624990       2.003404  2.620947       2.336904  2.636199       3.891356  1.771699  0.6641074 1.788560  0.7687637 0.000000       0.000000  
1 1 1 7  0  58  o 1.598858  0.4888085 1.462569       1.951511  0.7784472      2.251052  3.532258       3.915355  1.275754  0.5665506 1.921962  0.7967154 0.000000       0.000000  
1 1 1 7  0  59  o 0.8930489 0.3433618 -1.809243      1.810330  -0.8996651     2.144495  -4.064869      3.377059  0.9219062 0.4720614 0.8641917 0.4987457 0.000000       0.000000  
1 1 1 7  0  60  o 5.589617  0.2961668 33.41894       3.289687  33.41894       3.289687  0.000000       0.000000  5.589617  0.2961668 5.589617  0.2961668 0.000000       0.000000  
1 1 1 7  1  -59 o 1.438973  0.4347907 3.196722       2.170053  3.124373       2.675174  3.335930       3.710803  1.431565  0.5863442 1.446381  0.6421621 -0.1481557E-01 0.8695813 
1 1 1 7  1  -58 o 1.527286  0.4496593 3.432191       2.206574  2.924634       2.764242  4.323687       3.663473  1.448509  0.5949711 1.606062  0.6743762 -0.1575533     0.8993185 
1 1 1 7  1  -57 o 3.102304  0.4300447 12.48574       2.280977  11.59854       2.632148  15.16116       4.570811  3.134123  0.4199178 3.070486  0.7506150 0.6363726E-01  0.8600894 
1 1 1 7  1  -56 o 1.414320  0.4527108 1.167854       2.089627  0.6847409      2.280890  3.691461       5.213037  1.171373  0.5123380 1.657267  0.7465239 -0.4858937     0.9054216 
1 1 1 7  1  -55 o 2.070644  0.4729551 5.536153       2.019418  4.305954       2.343521  9.084014       3.979829  1.778558  0.5765845 2.362731  0.7498642 -0.5841725     0.9459102 
1 1 1 7  1  -54 o 1.595269  0.4441912 2.505432       1.854713  1.446544       2.140461  5.696125       3.715564  1.270391  0.5228850 1.920146  0.7182023 -0.6497554     0.8883824 
1 1 1 7  1  -53 o 2.413352  0.4428782 7.592872       1.959928  7.250847       2.257404  8.640117       3.950067  2.455574  0.4768391 2.371130  0.7464510 0.8444381E-01  0.8857565 
1 1 1 7  1  -52 o 3.137821  0.4200808 12.83502       2.382669  13.50923       2.919318  11.48979       4.123639  3.450202  0.4230648 2.825439  0.7258704 0.6247628      0.8401617 
1 1 1 7  1  -51 o 3.618840  0.2888323 14.74563       2.080320  15.45740       2.863663  13.95027       3.027177  3.735176  0.3833371 3.502504  0.4321448 0.2326722      0.5776646 
1 1 1 7  1  -50 o 1.751567  0.4384042 4.023183       2.068732  5.192190       2.507008  1.528495       3.662311  2.009650  0.5870060 1.493485  0.6513194 0.5161651      0.8768084 
1 1 1 7  1  -49 o 4.880366  0.3163814 28.94546       2.675935  33.17078       3.270570  20.38892       4.654175  5.619010  0.2910272 4.141723  0.5618647 1.477287       0.6327628 
1 1 1 7  1  -48 o 4.839209  0.3055019 25.47787       2.673553  25.34558       3.178486  25.79785       4.943543  4.908000  0.3238066 4.770418  0.5181457 0.1375828      0.6110039 
1 1 1 7  1  -47 o 1.575850  0.4551939 2.078067       2.092395  2.307835       2.408631  1.371339       4.224273  1.524929  0.5765928 1.626770  0.7045189 -0.1018414     0.9103879 
1 1 1 7  1  -46 o 1.494931  0.4483446 0.5273026      2.035352  -0.4886549     2.336227  3.727158       4.146126  1.122498  0.5031707 1.867363  0.7422068 -0.7448658     0.8966893 
1 1 1 7  1  -45 o 1.749068  0.4608969 3.472084       2.062877  3.840507       2.373688  2.335109       4.169899  1.800444  0.5799301 1.697692  0.7165088 0.1027526      0.9217938 
1 1 1 7  1  -44 o 1.191516  0.3725699 -0.1728743E-01 1.716422  0.5992712      2.090221  -1.293851      3.007643  1.197161  0.5063841 1.185872  0.5466338 0.1128972E-01  0.7451398 
1 1 1 7  1  -43 o 4.034154  0.3079632 17.68677       2.254601  17.78928       2.693425  17.44676       4.121105  4.121842  0.3267258 3.946466  0.5221260 0.1753759      0.6159263 
1 1 1 7  1  -42 o 1.128006  0.3488113 -0.6720855     1.656822  1.176119       2.011704  -4.569048      2.921139  1.292207  0.5159244 0.9638045 0.4695736 0.3284020      0.6976227 
1 1 1 7  1  -41 o 3.786993  0.2709012 13.99733       1.844798  12.81554       2.141832  17.39377       3.631019  3.529270  0.3034384 4.044715  0.4488598 -0.5154450     0.5418025 
1 1 1 7  1  -40 o 5.018792  0.2008590 26.14232       1.933919  27.13357       2.443592  24.48067       3.163790  5.165975  0.2365083 4.871609  0.3247171 0.2943654      0.4017180 
1 1 1 7  1  -39 o 1.671384  0.3841882 2.701037       1.568438  1.105455       2.104714  4.693667       2.352052  1.308421  0.5258347 2.034348  0.5602679 -0.7259266     0.7683764 
1 1 1 7  1  -38 o 1.517767  0.3900120 1.749141       1.809786  4.053113       2.347372  -1.627517      2.841757  1.886997  0.5722199 1.148538  0.5300961 0.7384589      0.7800240 
1 1 1 7  1  -37 o 3.288296  0.2839705 11.46961       1.862783  12.57921       2.675385  10.42554       2.595191  3.448963  0.3878535 3.127629  0.4148815 0.3213339      0.5679410 
1 1 1 7  1  -36 o 4.852835  0.2113114 24.47023       1.966913  24.95973       2.472877  23.62719       3.245239  4.941589  0.2502107 4.764080  0.3405945 0.1775098      0.4226228 
1 1 1 7  1  -35 o 2.074347  0.3682042 4.366887       1.526156  2.848504       1.905877  7.080597       2.547921  1.626071  0.5192198 2.522623  0.5222148 -0.8965524     0.7364085 
1 1 1 7  1  -34 o 1.914516  0.4460709 3.419193       1.691785  2.962876       1.899672  5.168468       3.719417  1.665087  0.5165934 2.163945  0.7273570 -0.4988581     0.8921418 
1 1 1 7  1  -33 o 8.237263  0.1849169 68.41500       3.039163  64.87644       4.127356  72.60602       4.491784  8.006953  0.2577357 8.467573  0.2652344 -0.4606199     0.3698337 
1 1 1 7  1  -32 o 5.541375  0.1913139 31.15246       2.045632  31.41395       2.581227  30.71090       3.354224  5.581274  0.2312399 5.501475  0.3048477 0.7979870E-01  0.3826278 
1 1 1 7  1  -31 o 2.505735  0.3276810 6.880876       1.506458  7.527429       1.874986  5.703417       2.530281  2.719564  0.3447217 2.291906  0.5573745 0.4276583      0.6553620 
1 1 1 7  1  -30 o 1.921647  0.4194716 3.843749       1.560130  3.939254       1.742388  3.457547       3.503801  1.917280  0.4602284 1.926014  0.7014381 -0.8733153E-02 0.8389431 
1 1 1 7  1  -29 o 9.181507  0.1591640 84.75518       2.881628  83.59998       3.760898  86.39756       4.484373  9.111914  0.2063726 9.251101  0.2423697 -0.1391878     0.3183280 
1 1 1 7  1  -28 o 3.931639  0.1805070 15.57744       1.416394  16.87867       2.080801  14.45395       1.933472  4.084092  0.2547446 3.779187  0.2558053 0.3049049      0.3610141 
1 1 1 7  1  -27 o 1.908444  0.2893506 4.063610       1.138083  1.709013       1.648310  6.208766       1.573295  1.353442  0.4826226 2.463446  0.3193281 -1.110004      0.5787011 
1 1 1 7  1  -26 o 0.9341304 0.2883343 -0.1754777     1.014974  -0.8063742E-01 1.487361  -0.2581308     1.388511  0.9640716 0.4177824 0.9041893 0.3974977 0.5988222E-01  0.5766685 
1 1 1 7  1  -25 o 2.032780  0.3098916 4.334439       1.262397  2.727647       1.672256  6.463367       1.924879  1.582173  0.4836686 2.483386  0.3875512 -0.9012127     0.6197833 
1 1 1 7  1  -24 o 8.716732  0.1734802 77.37354       3.024285  76.92220       4.258557  77.83276       4.295653  8.691311  0.2449893 8.742153  0.2456862 -0.5084229E-01 0.3469603 
1 1 1 7  1  -23 o 5.053286  0.1712579 25.96373       1.709121  26.19843       2.252720  25.64539       2.623565  5.086409  0.2214450 5.020162  0.2613029 0.6624699E-01  0.3425158 
1 1 1 7  1  -22 o 3.773272  0.1868911 14.35326       1.402050  13.62365       1.866073  15.29903       2.124580  3.665897  0.2545179 3.880648  0.2737404 -0.2147510     0.3737823 
1 1 1 7  1  -21 o 5.969862  0.1890821 35.97741       2.244710  35.17782       3.003424  36.98924       3.378590  5.898314  0.2546002 6.041409  0.2796193 -0.1430950     0.3781643 
1 1 1 7  1  -20 o 4.145817  0.2144838 17.37771       1.764413  17.15306       2.345806  17.67037       2.677473  4.118161  0.2848124 4.173473  0.3207728 -0.5531263E-01 0.4289677 
1 1 1 7  1  -19 o 3.634601  0.2262531 13.41572       1.623947  13.69929       2.147109  13.03666       2.482425  3.683257  0.2914687 3.585945  0.3461327 0.9731221E-01  0.4525062 
1 1 1 7  1  -18 o 2.075934  0.3207889 4.446767       1.290472  3.564830       1.699991  5.646053       1.982389  1.834319  0.4632671 2.317549  0.4438532 -0.4832304     0.6415778 
1 1 1 7  1  -17 o 3.220870  0.2106703 10.53501       1.334419  9.943228       2.051791  10.96881       1.756696  3.139464  0.3267741 3.302278  0.2659824 -0.1628139     0.4213407 
1 1 1 7  1  -16 o 7.762035  0.1907745 60.25502       2.880988  59.25339       3.657324  61.89288       4.676784  7.681952  0.2380465 7.842117  0.2981838 -0.1601648     0.3815491 
1 1 1 7  1  -15 o 12.23877  0.1823779 149.7512       4.447780  143.0078       5.989833  158.0395       6.640606  11.93442  0.2509478 12.54311  0.2647112 -0.6086950     0.3647559 
1 1 1 7  1  -14 o 1.402862  0.3379926 1.755404       1.216219  2.724255       1.599090  0.4258630      1.873249  1.622216  0.4673764 1.183508  0.4883803 0.4387087      0.6759852 
1 1 1 7  1  -13 o 2.176352  0.3348195 5.394916       1.156918  3.901932       2.673300  5.738971       1.283318  1.961757  0.6135094 2.390947  0.2683702 -0.4291898     0.6696389 
1 1 1 7  1  -12 o 14.08724  0.2626708 202.7491       7.246919  183.4573       11.13355  216.9316       9.546017  13.48570  0.4127908 14.68878  0.3249424 -1.203082      0.5253416 
1 1 1 7  1  -11 o 6.465219  0.2089967 42.04820       2.697291  39.33926       3.832878  44.70593       3.796473  6.257565  0.3062595 6.672873  0.2844707 -0.4153080     0.4179934 
1 1 1 7  1  -10 o 2.262995  0.2425280 5.153877       1.096755  4.949789       1.559111  5.353796       1.543105  2.218297  0.3514206 2.307692  0.3343395 -0.8939457E-01 0.4850560 
1 1 1 7  1  -9  o 6.842298  0.2069979 47.01567       2.831798  46.12244       4.028347  47.88829       3.981597  6.777620  0.2971800 6.906974  0.2882302 -0.1293540     0.4139959 
1 1 1 7  1  -8  o 6.977334  0.2068097 48.87671       2.885554  48.23770       4.096211  49.50618       4.065540  6.931783  0.2954659 7.022884  0.2894495 -0.9110117E-01 0.4136195 
1 1 1 7  1  -7  o 6.131389  0.2881597 37.73040       3.533639  0.000000       0.000000  37.73040       3.533639  ?         ?         6.131389  0.2881597 ?              ?         
1 1 1 7  1  -6  o 1.262271  0.3878718 1.602266       1.073848  0.000000       0.000000  1.602266       1.073848  ?         ?         1.262271  0.3878718 ?              ?         
1 1 1 7  1  -5  o 11.34407  0.3099803 129.2139       7.032878  0.000000       0.000000  129.2139       7.032878  ?         ?         11.34407  0.3099803 ?              ?         
1 1 1 7  1  -4  o 16.58817  0.3498343 276.5832       11.60622  0.000000       0.000000  276.5832       11.60622  ?         ?         16.58817  0.3498343 ?              ?         
1 1 1 7  1  -3  f 5.703471  0.2826342 32.63801       3.223992  0.000000       0.000000  32.63801       3.223992  ?         ?         5.703471  0.2826342 ?              ?         
1 1 1 7  1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  1  2   o 1.905961  0.5325250 3.780029       2.108329  0.000000       0.000000  3.780029       2.108329  ?         ?         1.905961  0.5325250 ?              ?         
1 1 1 7  1  3   o 3.822098  0.3989489 14.70545       3.049644  0.000000       0.000000  14.70545       3.049644  ?         ?         3.822098  0.3989489 ?              ?         
1 1 1 7  1  4   o 19.56162  0.2994800 385.6157       11.71424  380.4447       16.65904  390.6734       16.47536  19.43008  0.4286920 19.69316  0.4183015 -0.2630825     0.5989599 
1 1 1 7  1  5   o 4.511271  0.2379530 19.65037       2.041067  23.00285       3.590045  18.04918       2.481062  4.781820  0.3753848 4.240722  0.2925282 0.5410976      0.4759060 
1 1 1 7  1  6   o 1.783844  0.3672157 3.122968       1.313224  3.765607       2.356544  2.833508       1.581562  1.915459  0.5716578 1.652230  0.4610823 0.2632297      0.7344314 
1 1 1 7  1  7   o 4.304334  0.4081246 18.66220       3.513409  18.66220       3.513409  0.000000       0.000000  4.304334  0.4081246 ?         ?         ?              ?         
1 1 1 7  1  8   o 7.208355  0.1849928 52.10217       2.665635  51.59362       3.703594  52.64876       3.839640  7.172159  0.2581924 7.244550  0.2650020 -0.7239103E-01 0.3699856 
1 1 1 7  1  9   o 10.24630  0.2200096 105.8719       4.275865  106.7939       5.282023  104.1192       7.282997  10.31860  0.2559466 10.17400  0.3579221 0.1446075      0.4400192 
1 1 1 7  1  10  o 2.620440  0.2659694 6.920241       1.392276  7.115672       1.941018  6.713131       1.998178  2.659099  0.3649765 2.581780  0.3869768 0.7731962E-01  0.5319388 
1 1 1 7  1  11  o 1.936932  0.3776645 3.772100       1.461867  4.536850       2.461820  3.355556       1.816884  2.080881  0.5732374 1.792984  0.4918545 0.2878971      0.7553291 
1 1 1 7  1  12  o 2.775630  0.3514846 8.063985       1.731686  7.656610       3.163249  8.238317       2.069302  2.690616  0.6027851 2.860644  0.3616847 -0.1700275     0.7029692 
1 1 1 7  1  13  o 5.644650  0.2713809 31.98943       3.063700  0.000000       0.000000  31.98943       3.063700  ?         ?         5.644650  0.2713809 ?              ?         
1 1 1 7  1  14  f 2.199052  0.4553532 4.784111       2.216926  2.792988       2.996507  7.191883       3.295141  1.797598  0.6495890 2.600506  0.6382947 -0.8029082     0.9107063 
1 1 1 7  1  15  o 2.657557  0.4363871 7.594120       2.366489  9.827849       3.216172  4.956929       3.494578  3.108275  0.5173565 2.206838  0.7029061 0.9014366      0.8727742 
1 1 1 7  1  16  o 1.660121  0.4465016 1.844992       2.137857  3.264794       2.906952  0.1725135      3.155035  1.860620  0.6426750 1.459622  0.6200191 0.4009981      0.8930032 
1 1 1 7  1  17  o 5.772182  0.2502854 33.57711       2.638013  33.45226       3.143132  33.87466       4.852166  5.766117  0.2725519 5.778247  0.4198648 -0.1213074E-01 0.5005707 
1 1 1 7  1  18  o 1.320780  0.4917068 1.386224       1.737578  1.386224       1.737578  0.000000       0.000000  1.320780  0.4917068 ?         ?         ?              ?         
1 1 1 7  1  19  o 8.812071  0.2194984 79.09699       3.646424  76.73175       6.260972  80.31109       4.485706  8.694921  0.3600362 8.929221  0.2511813 -0.2343006     0.4389967 
1 1 1 7  1  20  o 6.387029  0.1910607 41.19317       2.432082  45.97053       3.496061  36.71302       3.385566  6.748337  0.2590313 6.025722  0.2809262 0.7226152      0.3821214 
1 1 1 7  1  21  o 7.085352  0.1695670 51.18350       2.289462  49.05240       3.832686  52.36583       2.854765  6.958524  0.2753951 7.212181  0.1979128 -0.2536569     0.3391341 
1 1 1 7  1  22  o 2.581457  0.2647444 6.457538       1.223220  7.796166       2.416177  5.996204       1.418425  2.736105  0.4415357 2.426810  0.2922406 0.3092957      0.5294888 
1 1 1 7  1  23  o 3.121249  0.2251880 9.636558       1.341021  11.20094       2.335621  8.867227       1.637903  3.293866  0.3545409 2.948631  0.2777396 0.3452353      0.4503760 
1 1 1 7  1  24  o 9.557655  0.1393566 92.44122       2.663092  89.74174       3.759573  95.15976       3.772823  9.416136  0.1996346 9.699176  0.1944920 -0.2830400     0.2787133 
1 1 1 7  1  25  o 3.690551  0.1776562 13.76302       1.304911  12.49320       1.745496  15.37188       1.964744  3.499953  0.2493599 3.881150  0.2531136 -0.3811977     0.3553123 
1 1 1 7  1  26  o 1.417747  0.3437174 2.062108       1.126154  1.330765       2.200717  2.321556       1.310775  1.368031  0.5416846 1.467462  0.4232544 -0.9943104E-01 0.6874347 
1 1 1 7  1  27  o 2.915875  0.1960061 8.658310       1.140850  8.507162       1.657047  8.794520       1.573041  2.889920  0.2866942 2.941830  0.2673576 -0.5191016E-01 0.3920123 
1 1 1 7  1  28  o 5.269864  0.1801524 27.08813       1.804621  31.34738       3.168779  25.04363       2.195426  5.557535  0.2850886 4.982194  0.2203273 0.5753407      0.3603049 
1 1 1 7  1  29  o 5.832522  0.1778824 33.92439       1.970836  35.77876       3.401966  32.98765       2.417911  5.942213  0.2862542 5.722832  0.2112513 0.2193809      0.3557647 
1 1 1 7  1  30  o 0.9398588 0.2949574 -0.6379986     1.146377  -2.617913      2.019973  0.3026606      1.392318  0.8684180 0.4147709 1.011300  0.4194814 -0.1428816     0.5899149 
1 1 1 7  1  31  o 1.112414  0.2812878 0.7271148      0.9469945 2.039649       1.238039  -1.123810      1.470189  1.398657  0.4136435 0.8261703 0.3813010 0.5724867      0.5625757 
1 1 1 7  1  32  o 5.493123  0.1373586 30.17979       1.492532  31.50284       2.307522  29.22812       1.957035  5.593960  0.2062512 5.392286  0.1814661 0.2016745      0.2747171 
1 1 1 7  1  33  o 3.466791  0.1702215 12.32316       1.160428  10.87765       1.741976  13.47639       1.555925  3.277401  0.2657557 3.656180  0.2127801 -0.3787796     0.3404431 
1 1 1 7  1  34  o 1.464994  0.3372447 2.000072       1.017028  2.775096       2.038208  1.743131       1.173567  1.632359  0.5381550 1.297630  0.4066019 0.3347287      0.6744894 
1 1 1 7  1  35  o 5.412094  0.1745686 29.87477       1.885095  27.73162       2.678625  31.97776       2.653408  5.215494  0.2567949 5.608694  0.2365442 -0.3931999     0.3491372 
1 1 1 7  1  36  o 9.404579  0.1938318 89.42873       3.484584  95.46793       5.943278  86.26527       4.301482  9.609697  0.3092334 9.199460  0.2337899 0.4102373      0.3876635 
1 1 1 7  1  37  o 2.141383  0.3653246 6.205643       1.689179  7.998934       1.976147  1.340942       3.254782  2.761490  0.3578044 1.521276  0.6370434 1.240214       0.7306492 
1 1 1 7  1  38  o 0.8793238 0.2832516 -1.085036      1.139874  -0.6251543E-01 1.577681  -2.201708      1.648716  0.9891503 0.4294652 0.7694973 0.3694393 0.2196530      0.5665031 
1 1 1 7  1  39  o 1.530920  0.2698404 2.780542       0.9331512 0.6008478      1.587447  3.931400       1.153486  1.105261  0.4520677 1.956578  0.2947713 -0.8513170     0.5396808 
1 1 1 7  1  40  o 3.580129  0.1717743 13.14256       1.194562  12.60435       1.911093  13.48769       1.530370  3.511607  0.2721108 3.648651  0.2097173 -0.1370437     0.3435486 
1 1 1 7  1  41  o 6.302189  0.1370517 40.30296       1.705958  39.40589       2.610818  40.97134       2.253587  6.234684  0.2093786 6.369695  0.1768992 -0.1350112     0.2741035 
1 1 1 7  1  42  o 1.112687  0.2950006 1.016263       0.9302764 -0.5650494E-01 1.582070  1.583207       1.150119  0.9897096 0.4298854 1.235665  0.4041039 -0.2459556     0.5900012 
1 1 1 7  1  43  o 1.696699  0.3025613 3.480914       1.120895  1.406290       1.892768  4.601459       1.391048  1.298606  0.5058977 2.094792  0.3320252 -0.7961860     0.6051225 
1 1 1 7  1  44  o 4.288517  0.1914293 18.90701       1.584475  19.64191       2.625776  18.48617       1.987013  4.334647  0.3028823 4.242387  0.2341858 0.9225988E-01  0.3828586 
1 1 1 7  1  45  o 6.574783  0.1674656 44.91273       2.121892  42.47470       3.443961  46.40450       2.693944  6.403702  0.2689039 6.745865  0.1996738 -0.3421626     0.3349313 
1 1 1 7  1  46  o 1.060648  0.3167299 0.3905911      1.141088  -0.2325337     1.913720  0.7343525      1.421410  1.048171  0.4634624 1.073124  0.4318264 -0.2495360E-01 0.6334599 
1 1 1 7  1  47  o 4.260579  0.1661219 18.41609       1.404306  20.10789       2.156035  17.16951       1.850721  4.424830  0.2436291 4.096327  0.2259000 0.3285027      0.3322438 
1 1 1 7  1  48  o 4.232535  0.1723489 18.73590       1.425924  16.77123       2.189785  20.18226       1.878859  4.021760  0.2722421 4.443310  0.2114256 -0.4215498     0.3446977 
1 1 1 7  1  49  o 1.352931  0.3115562 1.929877       1.152298  -0.3511828     1.874363  3.315759       1.460994  1.007408  0.4512008 1.698455  0.4297521 -0.6910475     0.6231124 
1 1 1 7  1  50  o 1.145164  0.3167845 1.149553       1.054598  0.6886943      1.710367  1.432237       1.339540  1.104660  0.4621232 1.185667  0.4334188 -0.8100629E-01 0.6335689 
1 1 1 7  1  51  f 3.146863  0.2088865 10.39045       1.302858  11.65340       2.013984  9.481572       1.708509  3.302814  0.3048892 2.990913  0.2856166 0.3119011      0.4177730 
1 1 1 7  1  52  o 5.737119  0.1576758 33.95418       1.786979  35.37918       2.773491  32.94273       2.336632  5.824965  0.2380693 5.649272  0.2068083 0.1756930      0.3153516 
1 1 1 7  1  53  o 3.583612  0.2652142 14.02381       1.834038  15.28733       3.060665  13.31593       2.290892  3.664006  0.4176664 3.503219  0.3269696 0.1607878      0.5304285 
1 1 1 7  1  54  o 1.558769  0.3773542 2.221267       1.539800  5.709158       2.562915  0.2511340      1.926196  2.052000  0.5918373 1.065538  0.4683092 0.9864621      0.7547085 
1 1 1 7  1  55  o 1.618132  0.4043986 3.419022       1.601676  3.842396       2.582428  3.154347       2.041841  1.673421  0.6032963 1.562844  0.5386895 0.1105771      0.8087971 
1 1 1 7  1  56  o 3.310831  0.2391405 12.95498       1.446496  8.863959       2.277545  15.72080       1.872681  2.762991  0.4121521 3.858671  0.2426589 -1.095680      0.4782809 
1 1 1 7  1  57  o 1.040230  0.3204066 -0.2750942     1.298379  1.873877       2.051222  -1.711697      1.677126  1.300372  0.5203403 0.7800885 0.3740153 0.5202836      0.6408131 
1 1 1 7  1  58  o 0.8804029 0.2921683 -0.9963241     1.288294  -0.3723981     1.957666  -1.472923      1.710994  0.9618129 0.4424882 0.7989928 0.3816457 0.1628201      0.5843366 
1 1 1 7  1  59  o 1.304660  0.3631341 2.270925       1.385690  2.317049       2.086511  2.234530       1.853450  1.312916  0.5249963 1.296404  0.5018411 0.1651227E-01  0.7262683 
1 1 1 7  2  -58 o 1.284508  0.3727227 1.966722       1.614081  0.5886382      2.369569  3.159658       2.204652  1.110155  0.5013894 1.458861  0.5516316 -0.3487060     0.7454454 
1 1 1 7  2  -57 f 2.257792  0.3636855 7.052657       1.750813  10.21399       2.472554  3.873514       2.479507  2.902847  0.4258845 1.612737  0.5896533 1.290110       0.7273710 
1 1 1 7  2  -56 o 3.430102  0.3014221 13.87804       2.042248  13.61290       2.686442  14.24106       3.143456  3.433414  0.3912202 3.426790  0.4586589 0.6623030E-02  0.6028443 
1 1 1 7  2  -55 o 1.507933  0.3811736 2.540097       1.731267  4.987238       2.335588  -0.4443278     2.579271  1.912666  0.5687211 1.103200  0.5076708 0.8094665      0.7623472 
1 1 1 7  2  -54 o 1.646282  0.4124524 3.427211       1.697507  2.406622       2.192781  4.953535       2.681596  1.422331  0.5471708 1.870233  0.6173102 -0.4479022     0.8249047 
1 1 1 7  2  -53 o 2.019048  0.4014095 5.376291       1.673621  5.246331       2.187852  5.559612       2.598479  2.019905  0.5336004 2.018191  0.5998242 0.1713514E-02  0.8028191 
1 1 1 7  2  -52 o 3.832217  0.2339476 16.38321       1.729267  18.54025       2.285811  13.49658       2.644270  4.184061  0.2731570 3.480374  0.3798831 0.7036865      0.4678952 
1 1 1 7  2  -51 o 1.959614  0.3665910 4.804882       1.462904  5.145310       1.986311  4.401330       2.162636  2.057380  0.4897809 1.861847  0.5455918 0.1955328      0.7331820 
1 1 1 7  2  -50 o 1.757308  0.3760320 3.718094       1.681649  0.8681870      2.439468  6.298699       2.321349  1.255497  0.5395231 2.259118  0.5239420 -1.003621      0.7520640 
1 1 1 7  2  -49 o 3.789742  0.2532757 15.62763       1.839499  15.60493       3.052927  15.64056       2.304872  3.741919  0.4079360 3.837565  0.3003040 -0.9564567E-01 0.5065514 
1 1 1 7  2  -48 o 3.810479  0.3153696 16.40447       1.972120  15.77661       4.106992  16.59263       2.248285  3.641251  0.5639534 3.979707  0.2824686 -0.3384559     0.6307392 
1 1 1 7  2  -47 o 1.723289  0.3701766 3.840228       1.648781  -1.218078      3.488697  5.294961       1.870908  1.282182  0.5901798 2.164395  0.4470017 -0.8822130     0.7403531 
1 1 1 7  2  -46 o 1.001937  0.3225709 -1.200319      1.344209  0.3896756      2.324196  -1.999477      1.647749  1.223766  0.5262753 0.7801087 0.3731517 0.4436573      0.6451417 
1 1 1 7  2  -45 o 3.901917  0.2572708 16.11312       1.991885  18.86975       2.887595  13.61066       2.751250  4.233265  0.3410600 3.570570  0.3852677 0.6626959      0.5145417 
1 1 1 7  2  -44 o 5.251120  0.2138696 28.27321       2.128941  27.14876       2.602914  30.54560       3.700248  5.129888  0.2537009 5.372352  0.3443788 -0.2424641     0.4277393 
1 1 1 7  2  -43 o 1.844637  0.4166898 3.916291       1.659235  3.573304       2.023610  4.619946       2.898467  1.747955  0.5315713 1.941320  0.6418359 -0.1933653     0.8333795 
1 1 1 7  2  -42 o 1.377771  0.3698844 1.764303       1.403965  1.745350       1.935418  1.785354       2.039696  1.366758  0.5168410 1.388784  0.5292763 -0.2202630E-01 0.7397689 
1 1 1 7  2  -41 o 1.849536  0.3730755 3.889771       1.577606  5.721983       2.162513  1.805278       2.306594  2.253913  0.4934095 1.445159  0.5597218 0.8087533      0.7461511 
1 1 1 7  2  -40 o 1.914470  0.3872147 3.606120       1.542020  2.292484       1.889200  6.228236       2.669110  1.496455  0.5180287 2.332484  0.5756624 -0.8360292     0.7744294 
1 1 1 7  2  -39 o 2.086287  0.4259844 4.979220       1.871832  5.129689       2.496006  4.785841       2.829607  2.124294  0.5739165 2.048280  0.6296592 0.7601404E-01  0.8519688 
1 1 1 7  2  -38 o 1.499218  0.4384978 0.9043122      1.807313  2.873917       3.898660  0.3651867      2.039721  1.817316  0.7205362 1.181119  0.4999488 0.6361963      0.8769956 
1 1 1 7  2  -37 o 3.820074  0.4179082 17.80711       2.783185  12.09784       4.579356  21.15129       3.504764  3.153829  0.7389291 4.486319  0.3906057 -1.332490      0.8358164 
1 1 1 7  2  -36 o 5.681113  0.2816858 35.07520       2.855716  32.07367       5.265874  36.32570       3.398929  5.426593  0.4851916 5.935634  0.2863156 -0.5090413     0.5633715 
1 1 1 7  2  -35 o 2.873462  0.3639468 9.532557       1.918064  7.985231       3.176568  10.42041       2.406233  2.603065  0.6191761 3.143859  0.3826878 -0.5407934     0.7278936 
1 1 1 7  2  -34 o 1.642013  0.3591768 2.932640       1.391490  1.416668       2.085869  4.148281       1.867858  1.354862  0.5301731 1.929164  0.4847148 -0.5743012     0.7183536 
1 1 1 7  2  -33 o 2.800698  0.2593313 8.202935       1.433473  6.850984       2.054649  9.485068       2.000892  2.564302  0.4006255 3.037095  0.3294089 -0.4727933     0.5186627 
1 1 1 7  2  -32 o 6.009102  0.1772086 36.01605       2.101036  39.90141       3.310385  33.39525       2.718821  6.272183  0.2638942 5.746021  0.2365829 0.5261626      0.3544173 
1 1 1 7  2  -31 o 3.832311  0.2010855 14.97481       1.527672  12.75767       2.165574  17.17111       2.155370  3.544281  0.3055026 4.120341  0.2615524 -0.5760603     0.4021709 
1 1 1 7  2  -30 o 3.167992  0.2176349 10.16754       1.377362  9.511767       1.912950  10.87349       1.984805  3.061376  0.3124331 3.274607  0.3030600 -0.2132313     0.4352698 
1 1 1 7  2  -29 o 2.823390  0.2277446 8.088385       1.285363  7.904357       1.783210  8.287407       1.854437  2.790327  0.3195342 2.856453  0.3246047 -0.6612611E-01 0.4554891 
1 1 1 7  2  -28 o 8.162899  0.1484869 67.15680       2.421553  64.74164       3.461499  69.47164       3.388842  8.017448  0.2158729 8.308350  0.2039420 -0.2909012     0.2969738 
1 1 1 7  2  -27 o 3.522586  0.2015913 12.78796       1.395597  10.68188       2.046412  14.61912       1.908177  3.241544  0.3156539 3.803629  0.2508364 -0.5620859     0.4031827 
1 1 1 7  2  -26 o 1.223479  0.3425415 0.9056788      1.233483  0.7007586      1.626116  1.183368       1.892948  1.147758  0.4618699 1.299199  0.5059791 -0.1514415     0.6850830 
1 1 1 7  2  -25 o 2.110348  0.3192634 5.222763       1.360633  7.372733       1.793743  2.309348       2.088070  2.680487  0.3345927 1.540209  0.5438421 1.140279       0.6385268 
1 1 1 7  2  -24 o 7.930273  0.1773642 64.02918       2.812640  65.65152       4.007724  62.45461       3.948289  8.029968  0.2495479 7.830578  0.2521071 0.1993899      0.3547283 
1 1 1 7  2  -23 o 7.585546  0.1668293 58.79350       2.492360  59.97063       3.272909  57.16862       3.845341  7.688622  0.2128411 7.482471  0.2569566 0.2061501      0.3336586 
1 1 1 7  2  -22 o 2.902009  0.2934180 9.351827       1.536708  7.725651       2.556259  10.27207       1.922970  2.643733  0.5018114 3.160285  0.3042398 -0.5165524     0.5868360 
1 1 1 7  2  -21 o 9.357683  0.1452257 88.52966       2.717397  90.46503       3.890252  86.68559       3.797389  9.457366  0.2056731 9.258001  0.2050869 0.1993647      0.2904515 
1 1 1 7  2  -20 o 9.677607  0.1710600 95.90717       3.179538  98.79575       4.011439  91.02567       5.214762  9.894334  0.2027139 9.460880  0.2755960 0.4334536      0.3421200 
1 1 1 7  2  -19 o 5.703719  0.1861359 33.98623       2.002031  36.47849       2.506674  29.59586       3.326984  6.015249  0.2083600 5.392189  0.3085003 0.6230597      0.3722719 
1 1 1 7  2  -18 o 1.091989  0.3118493 0.2117926      1.038764  -0.4465417     1.280364  1.479611       1.776801  0.8457220 0.3762615 1.338256  0.4974206 -0.4925337     0.6236987 
1 1 1 7  2  -17 o 3.952612  0.1663582 15.73056       1.308871  17.84990       1.884360  13.75484       1.819394  4.211123  0.2237360 3.694101  0.2462567 0.5170214      0.3327163 
1 1 1 7  2  -16 o 4.897800  0.1650846 24.16748       1.600879  23.85865       2.434380  24.40280       2.124995  4.868074  0.2500352 4.927526  0.2156250 -0.5945110E-01 0.3301693 
1 1 1 7  2  -15 o 1.999170  0.2577747 4.047037       1.001318  5.005630       1.518064  3.308782       1.332221  2.225212  0.3411055 1.773127  0.3865725 0.4520851      0.5155494 
1 1 1 7  2  -14 o 1.455400  0.3065962 1.884626       0.9272464 3.184908       1.650566  1.285046       1.120824  1.738944  0.4654038 1.171857  0.3992546 0.5670871      0.6131924 
1 1 1 7  2  -13 o 8.393978  0.2394202 70.76244       4.019376  0.000000       0.000000  70.76244       4.019376  ?         ?         8.393978  0.2394202 ?              ?         
1 1 1 7  2  -12 o 8.469155  0.3003564 72.16766       5.087529  0.000000       0.000000  72.16766       5.087529  ?         ?         8.469155  0.3003564 ?              ?         
1 1 1 7  2  -11 o 6.281936  0.2963214 39.68081       3.722944  0.000000       0.000000  39.68081       3.722944  ?         ?         6.281936  0.2963214 ?              ?         
1 1 1 7  2  -10 o 1.618643  0.2944499 2.740067       0.9733480 2.070456       1.369624  3.423341       1.383525  1.429698  0.4378317 1.807587  0.3938353 -0.3778886     0.5888997 
1 1 1 7  2  -9  o 5.394022  0.2127534 29.27802       2.288241  26.49702       3.218575  32.12030       3.253837  5.133544  0.3134847 5.654501  0.2877209 -0.5209570     0.4255067 
1 1 1 7  2  -8  o 8.371343  0.2139834 70.46174       3.580332  67.84808       5.079013  73.04340       5.047837  8.216065  0.3090904 8.526620  0.2960046 -0.3105545     0.4279668 
1 1 1 7  2  -7  o 3.854846  0.3099831 14.93340       2.389874  14.93340       2.389874  0.000000       0.000000  3.854846  0.3099831 ?         ?         ?              ?         
1 1 1 7  2  -6  o 1.580810  0.3872935 2.617695       1.214841  0.000000       0.000000  2.617695       1.214841  ?         ?         1.580810  0.3872935 ?              ?         
1 1 1 7  2  -5  o 6.249426  0.2888042 39.21744       3.609722  0.000000       0.000000  39.21744       3.609722  ?         ?         6.249426  0.2888042 ?              ?         
1 1 1 7  2  -4  o 9.013812  0.2986508 81.60060       5.383965  0.000000       0.000000  81.60060       5.383965  ?         ?         9.013812  0.2986508 ?              ?         
1 1 1 7  2  -3  o 4.862911  0.2891148 23.74277       2.811879  0.000000       0.000000  23.74277       2.811879  ?         ?         4.862911  0.2891148 ?              ?         
1 1 1 7  2  -2  o 1.236271  0.3959776 1.502741       1.107840  0.000000       0.000000  1.502741       1.107840  ?         ?         1.236271  0.3959776 ?              ?         
1 1 1 7  2  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  2  0   f 6.539092  0.3644204 43.02884       4.765957  0.000000       0.000000  43.02884       4.765957  ?         ?         6.539092  0.3644204 ?              ?         
1 1 1 7  2  1   o 11.62001  0.3690125 135.8973       8.575857  0.000000       0.000000  135.8973       8.575857  ?         ?         11.62001  0.3690125 ?              ?         
1 1 1 7  2  2   o 2.420777  0.5268452 6.162643       2.478305  0.000000       0.000000  6.162643       2.478305  ?         ?         2.420777  0.5268452 ?              ?         
1 1 1 7  2  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  2  4   o 2.988098  0.4521147 9.017325       2.701926  0.000000       0.000000  9.017325       2.701926  ?         ?         2.988098  0.4521147 ?              ?         
1 1 1 7  2  5   o 5.221958  0.3722088 27.45685       3.887318  0.000000       0.000000  27.45685       3.887318  ?         ?         5.221958  0.3722088 ?              ?         
1 1 1 7  2  6   o 1.031753  0.3253918 -0.7747432     1.363879  -0.8993515     1.931427  -0.6508063     1.926216  1.017324  0.4566617 1.046182  0.4636588 -0.2885842E-01 0.6507837 
1 1 1 7  2  7   o 5.800219  0.2283771 33.78328       2.527848  33.95748       4.273913  33.68955       3.134987  5.807083  0.3679914 5.793355  0.2705675 0.1372719E-01  0.4567542 
1 1 1 7  2  8   o 11.36431  0.2280522 130.7207       4.891006  127.2410       8.393251  132.5099       6.018476  11.23835  0.3734200 11.49027  0.2618944 -0.2519188     0.4561044 
1 1 1 7  2  9   o 6.796698  0.2289732 47.23415       2.950610  43.95477       4.953701  49.03738       3.673325  6.604109  0.3750469 6.989287  0.2627825 -0.3851786     0.4579463 
1 1 1 7  2  10  o 2.731000  0.4466831 7.958890       2.370713  8.200073       3.114021  7.626399       3.656270  2.787134  0.5776194 2.674867  0.6815124 0.1122665      0.8933663 
1 1 1 7  2  11  o 6.291379  0.2443202 41.50897       2.823751  35.53008       4.910603  44.46262       3.451465  5.928798  0.4141314 6.653959  0.2593542 -0.7251611     0.4886404 
1 1 1 7  2  12  f 8.901994  0.2231123 79.76196       3.751443  79.84743       6.472610  79.71873       4.603505  8.895700  0.3638056 8.908287  0.2583833 -0.1258659E-01 0.4462246 
1 1 1 7  2  13  o 2.912229  0.4246891 8.583078       2.428955  6.185991       3.180518  11.93764       3.762476  2.408081  0.6467030 3.416378  0.5506528 -1.008297      0.8493782 
1 1 1 7  2  14  o 3.268375  0.3585307 11.21398       1.951092  11.34857       2.255136  10.81336       3.890771  3.352943  0.3362920 3.183807  0.6333125 0.1691365      0.7170613 
1 1 1 7  2  15  o 4.859561  0.2908266 25.22543       2.479934  26.80402       2.937512  21.30902       4.626900  5.157673  0.2847711 4.561450  0.5071743 0.5962238      0.5816531 
1 1 1 7  2  16  o 10.41610  0.2362043 111.0092       4.514904  112.9262       5.429360  106.7119       8.128857  10.58905  0.2563668 10.24316  0.3967945 0.3458881      0.4724085 
1 1 1 7  2  17  o 7.841953  0.2454125 63.12196       3.540281  64.19474       4.266009  60.74858       6.345272  7.974864  0.2674660 7.709044  0.4115473 0.2658200      0.4908251 
1 1 1 7  2  18  o 1.822387  0.3306722 3.755168       1.163863  2.714903       2.169548  4.175504       1.379099  1.649966  0.5555093 1.994808  0.3588675 -0.3448417     0.6613444 
1 1 1 7  2  19  o 6.280198  0.1978195 40.00167       2.482982  40.52456       3.587860  39.52105       3.439754  6.318199  0.2839306 6.242198  0.2755243 0.7600069E-01  0.3956390 
1 1 1 7  2  20  o 3.712978  0.2223971 13.86244       1.549677  14.75622       2.743896  13.44384       1.877835  3.786304  0.3623449 3.639652  0.2579691 0.1466517      0.4447942 
1 1 1 7  2  21  o 5.091945  0.2170363 26.54291       2.202055  23.54749       3.049257  29.80772       3.183425  4.787361  0.3184695 5.396528  0.2949512 -0.6091671     0.4340726 
1 1 1 7  2  22  o 2.133076  0.3091981 4.759160       1.196542  5.284504       2.212198  4.541909       1.422597  2.171847  0.5167806 2.094305  0.3396346 0.7754159E-01  0.6183962 
1 1 1 7  2  23  o 4.926608  0.1527207 24.69936       1.500423  26.38299       2.099316  22.94122       2.145267  5.102051  0.2057326 4.751165  0.2257622 0.3508859      0.3054415 
1 1 1 7  2  24  o 5.820891  0.1774140 34.38515       1.977858  34.92322       3.322412  34.08979       2.461560  5.841093  0.2843999 5.800689  0.2121783 0.4040432E-01  0.3548280 
1 1 1 7  2  25  o 4.558537  0.1956515 20.68611       1.724009  19.43679       2.148471  22.94515       2.889050  4.378067  0.2453675 4.739006  0.3048161 -0.3609381     0.3913030 
1 1 1 7  2  26  o 1.648357  0.2988296 2.894350       0.9919608 3.321372       1.448673  2.517392       1.361107  1.759839  0.4178299 1.536876  0.4273343 0.2229635      0.5976591 
1 1 1 7  2  27  o 1.581033  0.3793995 2.410720       1.334359  2.513774       2.516222  2.370400       1.573892  1.649905  0.5954058 1.512161  0.4703912 0.1377448      0.7587990 
1 1 1 7  2  28  o 7.422874  0.1657220 55.73576       2.400288  54.77436       3.822681  56.36152       3.084059  7.362792  0.2595945 7.482957  0.2060722 -0.1201644     0.3314439 
1 1 1 7  2  29  o 4.365005  0.2371229 19.37167       2.069924  19.70786       2.937011  19.03990       2.917712  4.403020  0.3335224 4.326989  0.3371527 0.7603073E-01  0.4742458 
1 1 1 7  2  30  o 1.383780  0.3453475 1.824799       1.183044  0.4274392      2.308125  2.322714       1.377789  1.279810  0.5362263 1.487751  0.4353401 -0.2079417     0.6906950 
1 1 1 7  2  31  o 2.447987  0.2562395 6.268959       1.208315  5.286006       1.738904  7.186703       1.680236  2.237240  0.4034707 2.658734  0.3159842 -0.4214940     0.5124789 
1 1 1 7  2  32  o 5.589149  0.1542578 31.54420       1.723389  30.18670       2.425278  32.92882       2.449379  5.466765  0.2218203 5.711535  0.2144239 -0.2447696     0.3085155 
1 1 1 7  2  33  o 1.735574  0.3619013 2.938080       1.217576  2.484232       1.414041  4.239432       2.394439  1.519385  0.4400110 1.951762  0.5747003 -0.4323770     0.7238026 
1 1 1 7  2  34  o 1.249892  0.3339917 1.082613       1.225201  -0.1440237     1.757556  2.242219       1.708860  1.032445  0.4507032 1.467340  0.4930197 -0.4348953     0.6679834 
1 1 1 7  2  35  o 3.203940  0.2908348 10.72611       1.750828  10.37832       2.126883  11.45723       3.083710  3.155805  0.3369795 3.252075  0.4741141 -0.9627008E-01 0.5816695 
1 1 1 7  2  36  o 2.311689  0.3852702 6.567894       1.640016  7.206863       1.899455  4.696332       3.250803  2.620157  0.3624697 2.003222  0.6799620 0.6169350      0.7705405 
1 1 1 7  2  37  o 2.472249  0.3849622 7.803480       1.710918  8.916600       1.988032  4.624683       3.359570  2.930366  0.3392123 2.014132  0.6911720 0.9162340      0.7699245 
1 1 1 7  2  38  o 1.127130  0.3337311 0.3884880      1.283766  -1.224066      2.295839  1.122053       1.548473  1.056961  0.4836411 1.197299  0.4599966 -0.1403376     0.6674621 
1 1 1 7  2  39  o 5.395366  0.1807952 29.46113       1.891852  28.79739       2.387704  30.58063       3.100932  5.326339  0.2241412 5.464393  0.2837399 -0.1380539     0.3615903 
1 1 1 7  2  40  o 4.608853  0.1762981 21.60520       1.620404  20.92171       2.196409  22.42150       2.400340  4.531574  0.2423451 4.686132  0.2561110 -0.1545587     0.3525961 
1 1 1 7  2  41  o 2.703036  0.2570493 7.516073       1.372922  6.158392       1.812094  9.345614       2.103552  2.418236  0.3746728 2.987836  0.3520193 -0.5696001     0.5140985 
1 1 1 7  2  42  o 1.955462  0.3880937 4.632380       1.599379  5.303689       2.019201  3.502002       2.620171  2.158545  0.4801255 1.752379  0.6098740 0.4061660      0.7761874 
1 1 1 7  2  43  o 4.484322  0.2287114 20.94531       2.022839  19.92955       2.625560  22.42881       3.173023  4.367031  0.3006116 4.601613  0.3447729 -0.2345815     0.4574229 
1 1 1 7  2  44  o 4.193591  0.2645367 19.04052       2.163320  17.43388       3.358826  20.17945       2.827993  4.005842  0.4192410 4.381340  0.3227315 -0.3754983     0.5290734 
1 1 1 7  2  45  o 2.206035  0.3681842 5.743653       1.612346  6.752350       2.195017  4.561619       2.376142  2.450216  0.4649316 1.961855  0.5710316 0.4883608      0.7363684 
1 1 1 7  2  46  o 1.297723  0.3462967 1.497125       1.241515  0.9946914      1.731270  2.029037       1.781334  1.191353  0.4775708 1.404093  0.5016092 -0.2127402     0.6925935 
1 1 1 7  2  47  o 1.921068  0.3483348 4.288777       1.348825  3.881623       1.920067  4.685465       1.895229  1.823997  0.5076870 2.018139  0.4770772 -0.1941425     0.6966697 
1 1 1 7  2  48  o 1.393877  0.3127500 1.390811       1.274071  -1.436704      1.782662  4.343149       1.821586  0.8640619 0.4057492 1.923691  0.4760440 -1.059629      0.6255001 
1 1 1 7  2  49  o 3.317433  0.2806509 12.65921       1.750054  10.26936       2.807213  14.17845       2.238228  2.985638  0.4701195 3.649227  0.3066716 -0.6635890     0.5613018 
1 1 1 7  2  50  o 1.069788  0.3153890 0.1082077      1.236727  1.799777       1.756754  -1.553808      1.741340  1.308573  0.4929810 0.8310022 0.3935106 0.4775707      0.6307780 
1 1 1 7  2  51  o 2.586317  0.2859606 7.608086       1.434257  8.145423       1.973460  7.006517       2.088081  2.722818  0.3623929 2.449815  0.4424537 0.2730026      0.5719212 
1 1 1 7  2  52  f 3.995119  0.2026817 17.05328       1.610779  17.68504       2.197756  16.32003       2.367697  4.090143  0.2686649 3.900095  0.3035436 0.1900485      0.4053634 
1 1 1 7  2  53  f 1.321552  0.3788124 1.467272       1.507535  2.833998       2.549453  0.7324558      1.869372  1.520799  0.5886089 1.122305  0.4770062 0.3984947      0.7576247 
1 1 1 7  2  54  o 1.655997  0.3345842 3.132050       1.653219  -2.048619      2.596472  6.664382       2.143983  0.9835221 0.4698858 2.328472  0.4764387 -1.344950      0.6691685 
1 1 1 7  2  55  o 1.107889  0.3469553 0.3086453      1.533555  -0.7936051     2.545904  0.9363360      1.921210  1.066345  0.4954915 1.149432  0.4857983 -0.8308768E-01 0.6939105 
1 1 1 7  2  56  o 3.323739  0.2546578 12.42692       1.672419  10.14557       2.288721  15.04070       2.449802  2.970059  0.3852990 3.677419  0.3330871 -0.7073607     0.5093156 
1 1 1 7  2  57  o 1.001716  0.3180949 -0.4614693     1.410359  1.367370       2.014478  -2.219685      1.975199  1.193481  0.5005516 0.8099502 0.3926646 0.3835312      0.6361898 
1 1 1 7  2  58  f 1.244312  0.3537868 1.443969       1.520242  -0.7468179     2.174840  3.537249       2.125891  0.9524000 0.4475301 1.536223  0.5480669 -0.5838231     0.7075737 
1 1 1 7  3  -57 o 1.318105  0.4030784 1.791084       1.858642  0.6807643      2.286541  3.953576       3.191041  1.109467  0.4975278 1.526744  0.6343144 -0.4172772     0.8061568 
1 1 1 7  3  -56 o 3.967112  0.2768601 18.62352       2.131361  18.92201       2.740838  18.16688       3.389999  4.088386  0.3351980 3.845837  0.4407361 0.2425492      0.5537202 
1 1 1 7  3  -55 o 1.777347  0.4035662 4.725278       1.807926  5.917705       2.205920  2.285467       3.155381  2.121711  0.5231482 1.432983  0.6146370 0.6887282      0.8071324 
1 1 1 7  3  -54 o 1.928644  0.4307626 5.050489       1.767992  4.546648       2.136358  6.145521       3.149490  1.847863  0.5424876 2.009425  0.6692779 -0.1615621     0.8615252 
1 1 1 7  3  -53 o 5.029827  0.1986248 27.07269       1.996201  25.57121       2.765367  28.70633       2.884511  4.881618  0.2832429 5.178036  0.2785333 -0.2964182     0.3972497 
1 1 1 7  3  -52 o 1.794390  0.4028517 4.545656       1.822519  5.958259       2.253856  1.877120       3.097796  2.162838  0.5260868 1.425942  0.6102383 0.7368959      0.8057035 
1 1 1 7  3  -51 o 1.163728  0.3581798 0.5272747      1.563391  0.8693298      2.084660  0.8762321E-01  2.363423  1.187584  0.5042075 1.139873  0.5088673 0.4771078E-01  0.7163597 
1 1 1 7  3  -50 o 1.392305  0.3760412 2.048454       1.483288  2.782046       2.109412  1.330950       2.086154  1.521383  0.5456018 1.263227  0.5176357 0.2581551      0.7520825 
1 1 1 7  3  -49 o 1.643291  0.4088621 3.398016       1.676955  2.899196       2.636973  3.736731       2.172955  1.565926  0.6006004 1.720657  0.5549343 -0.1547309     0.8177242 
1 1 1 7  3  -48 o 4.089808  0.2793149 17.77245       2.140470  20.96288       3.860518  16.35631       2.572012  4.282112  0.4507726 3.897504  0.3299564 0.3846085      0.5586298 
1 1 1 7  3  -47 o 3.898803  0.3050545 16.24977       2.101285  18.54016       4.141209  15.45561       2.438519  3.985255  0.5195664 3.812351  0.3198182 0.1729035      0.6101089 
1 1 1 7  3  -46 o 1.588169  0.4198795 2.741881       1.840123  0.7320180      3.445493  3.543908       2.176521  1.442037  0.6302349 1.734302  0.5549766 -0.2922655     0.8397589 
1 1 1 7  3  -45 o 1.762231  0.4466304 3.232439       1.841833  4.555739       3.473837  2.714976       2.172302  1.947173  0.6999667 1.577288  0.5549427 0.3698844      0.8932607 
1 1 1 7  3  -44 o 6.740190  0.2160595 47.75362       2.883879  52.98029       3.981666  41.98614       4.182590  7.154838  0.2782499 6.325542  0.3306112 0.8292952      0.4321190 
1 1 1 7  3  -43 o 4.175995  0.2504089 18.44814       1.994905  18.36972       2.479097  18.59222       3.360151  4.199467  0.2951681 4.152522  0.4045915 0.4694510E-01  0.5008178 
1 1 1 7  3  -42 o 1.456247  0.3909228 2.009275       1.644663  3.004308       2.153986  0.6181409      2.546880  1.625012  0.5534819 1.287483  0.5522141 0.3375293      0.7818457 
1 1 1 7  3  -41 o 1.981231  0.3480261 4.509804       1.375335  3.987873       1.892455  5.094037       2.002219  1.855947  0.4990274 2.106515  0.4852426 -0.2505674     0.6960523 
1 1 1 7  3  -40 o 5.820437  0.1763387 34.70517       2.051719  33.79352       2.847243  35.68988       2.959129  5.741825  0.2479389 5.899051  0.2508140 -0.1572261     0.3526774 
1 1 1 7  3  -39 o 1.733313  0.3866809 2.775970       1.783159  5.852681       2.523281  -0.2933683     2.520256  2.260843  0.5607642 1.205783  0.5325711 1.055060       0.7733618 
1 1 1 7  3  -38 o 1.097388  0.3256322 -0.3398145     1.395390  1.523686       1.772979  -3.372772      2.261892  1.322422  0.4958271 0.8723534 0.4222566 0.4500687      0.6512643 
1 1 1 7  3  -37 o 3.427752  0.2844761 12.29839       1.932676  12.47146       2.941986  12.16700       2.563392  3.438584  0.4277904 3.416921  0.3751026 0.2166295E-01  0.5689522 
1 1 1 7  3  -36 o 1.471686  0.3504260 1.253985       1.674892  -3.954270      2.716312  4.448877       2.127461  0.9551521 0.4624312 1.988219  0.5266412 -1.033067      0.7008520 
1 1 1 7  3  -35 o 3.643686  0.2664993 14.59062       1.805977  11.80981       2.987806  16.19152       2.266983  3.320156  0.4499496 3.967216  0.2857145 -0.6470604     0.5329985 
1 1 1 7  3  -34 o 1.192996  0.3597966 0.6339452E-01  1.577135  -1.257500      2.243857  1.353084       2.217194  1.030310  0.4739002 1.355682  0.5415099 -0.3253721     0.7195932 
1 1 1 7  3  -33 o 4.385013  0.2188404 20.41854       1.847895  22.42784       2.395613  17.46654       2.903707  4.681538  0.2558575 4.088488  0.3551077 0.5930505      0.4376808 
1 1 1 7  3  -32 o 6.233124  0.2062341 38.83476       2.332915  37.45742       2.749293  42.37719       4.409099  6.072502  0.2263724 6.393745  0.3447978 -0.3212438     0.4124681 
1 1 1 7  3  -31 o 4.652375  0.1989107 21.58426       1.820018  19.55214       2.331398  24.75500       2.912203  4.383059  0.2659556 4.921691  0.2958539 -0.5386324     0.3978215 
1 1 1 7  3  -30 o 1.721294  0.3954790 3.092056       1.559396  3.180368       2.211339  3.004699       2.199348  1.740120  0.5596680 1.702469  0.5589153 0.3765118E-01  0.7909580 
1 1 1 7  3  -29 o 5.306840  0.2063705 28.58160       2.187315  26.83776       3.090460  30.33193       3.096211  5.142303  0.3004937 5.471377  0.2829462 -0.3290744     0.4127409 
1 1 1 7  3  -28 o 4.785545  0.2144979 23.22436       2.052386  22.51140       2.893597  23.94617       2.911511  4.710800  0.3071238 4.860291  0.2995202 -0.1494918     0.4289957 
1 1 1 7  3  -27 o 6.159468  0.1915132 38.49802       2.349447  35.05671       3.358925  41.79447       3.287468  5.885279  0.2853667 6.433658  0.2554898 -0.5483789     0.3830264 
1 1 1 7  3  -26 o 1.985454  0.3647142 4.259150       1.492635  3.086365       2.122283  5.407115       2.099707  1.724927  0.5476007 2.245980  0.4818705 -0.5210534     0.7294284 
1 1 1 7  3  -25 o 5.039055  0.2043251 25.74671       2.058419  25.13924       2.925868  26.34202       2.896445  4.979036  0.2938187 5.099074  0.2840167 -0.1200380     0.4086501 
1 1 1 7  3  -24 o 4.122536  0.2042080 16.83592       1.661446  13.76103       2.176259  21.13210       2.572389  3.680683  0.2956325 4.564389  0.2817889 -0.8837063     0.4084159 
1 1 1 7  3  -23 o 4.568131  0.1860976 21.06787       1.675665  20.55639       2.180096  21.80628       2.619430  4.505882  0.2419167 4.630382  0.2828525 -0.1244998     0.3721952 
1 1 1 7  3  -22 o 2.258992  0.2682683 5.386049       1.180944  5.060375       1.705458  5.686055       1.636868  2.170917  0.4077699 2.347067  0.3487051 -0.1761501     0.5365366 
1 1 1 7  3  -21 o 11.65392  0.1645289 137.3019       3.780830  133.6571       4.921493  142.5506       5.905925  11.48062  0.2143391 11.82721  0.2496753 -0.3465891     0.3290578 
1 1 1 7  3  -20 f 13.34145  0.1511765 180.6003       4.033783  180.9485       5.720116  180.2558       5.689271  13.35390  0.2141740 13.32899  0.2134171 0.2490520E-01  0.3023531 
1 1 1 7  3  -19 o 5.065470  0.1997509 26.84839       1.919459  28.28257       2.405095  24.33241       3.185554  5.276749  0.2278955 4.854191  0.3281240 0.4225578      0.3995019 
1 1 1 7  3  -18 o 2.104969  0.4214297 4.411320       1.450297  4.177542       1.568594  5.788203       3.806777  1.966182  0.4120745 2.243755  0.7352596 -0.2775732     0.8428594 
1 1 1 7  3  -17 o 4.755742  0.2397132 23.18324       1.953106  23.15243       2.246309  23.27869       3.953820  4.781283  0.2349065 4.730200  0.4179337 0.5108356E-01  0.4794263 
1 1 1 7  3  -16 o 4.135365  0.1861892 16.85100       1.509433  19.77501       2.447573  15.05638       1.917487  4.413768  0.2772657 3.856961  0.2485749 0.5568075      0.3723785 
1 1 1 7  3  -15 o 1.706828  0.3109486 2.886225       1.034141  4.069066       1.777097  2.280571       1.271628  1.945001  0.4634302 1.468654  0.4147149 0.4763477      0.6218971 
1 1 1 7  3  -14 o 1.253881  0.2999898 1.348729       1.012313  -0.2069982     1.569641  2.456636       1.324602  0.9836681 0.4277284 1.524094  0.4207422 -0.5404264     0.5999796 
1 1 1 7  3  -13 o 4.427850  0.2072965 19.82487       1.818547  19.85311       2.413976  19.78781       2.765303  4.434809  0.2721623 4.420891  0.3127540 0.1391792E-01  0.4145930 
1 1 1 7  3  -12 o 7.653345  0.2447960 58.60419       3.641871  62.52746       5.971992  56.28134       4.595213  7.844081  0.3806687 7.462609  0.3078825 0.3814716      0.4895920 
1 1 1 7  3  -11 o 7.553510  0.3058454 57.59241       4.620412  0.000000       0.000000  57.59241       4.620412  ?         ?         7.553510  0.3058454 ?              ?         
1 1 1 7  3  -10 o 1.614263  0.4789787 2.699541       1.657949  0.000000       0.000000  2.699541       1.657949  ?         ?         1.614263  0.4789787 ?              ?         
1 1 1 7  3  -9  o 8.483080  0.2191042 72.65085       3.711781  69.37801       5.309179  75.77997       5.191308  8.293643  0.3200752 8.672516  0.2992965 -0.3788729     0.4382083 
1 1 1 7  3  -8  o 4.971655  0.2244029 24.89717       2.230591  25.60860       3.202825  24.22710       3.108359  5.040534  0.3177069 4.902775  0.3170000 0.1377597      0.4488058 
1 1 1 7  3  -7  o 2.921248  0.2512403 8.613011       1.467327  8.923125       2.083772  8.307999       2.066562  2.973778  0.3503576 2.868718  0.3601891 0.1050603      0.5024805 
1 1 1 7  3  -6  o 1.056978  0.2980585 0.5418853      0.9508731 0.8568163      1.400875  0.2728215      1.294850  1.132962  0.4369264 0.9809942 0.4055254 0.1519681      0.5961170 
1 1 1 7  3  -5  o 4.290767  0.2246414 18.54745       1.924879  18.30182       2.789132  18.77083       2.659849  4.262750  0.3271517 4.318783  0.3079396 -0.5603361E-01 0.4492829 
1 1 1 7  3  -4  o 4.041578  0.3178321 16.44201       2.569087  0.000000       0.000000  16.44201       2.569087  ?         ?         4.041578  0.3178321 ?              ?         
1 1 1 7  3  -3  o 7.132864  0.3028380 51.17541       4.320204  0.000000       0.000000  51.17541       4.320204  ?         ?         7.132864  0.3028380 ?              ?         
1 1 1 7  3  -2  o 2.294051  0.3661189 5.306890       1.679791  0.000000       0.000000  5.306890       1.679791  ?         ?         2.294051  0.3661189 ?              ?         
1 1 1 7  3  -1  o 6.025821  0.2345775 36.43414       2.827044  0.000000       0.000000  36.43414       2.827044  ?         ?         6.025821  0.2345775 ?              ?         
1 1 1 7  3  0   o 4.167171  0.2456043 17.42984       2.046951  0.000000       0.000000  17.42984       2.046951  ?         ?         4.167171  0.2456043 ?              ?         
1 1 1 7  3  1   o 9.559678  0.3636450 92.13512       6.952658  0.000000       0.000000  92.13512       6.952658  ?         ?         9.559678  0.3636450 ?              ?         
1 1 1 7  3  2   o 1.853018  0.5303515 3.578634       2.065224  0.000000       0.000000  3.578634       2.065224  ?         ?         1.853018  0.5303515 ?              ?         
1 1 1 7  3  3   o 3.322813  0.4296181 11.17109       2.855081  0.000000       0.000000  11.17109       2.855081  ?         ?         3.322813  0.4296181 ?              ?         
1 1 1 7  3  4   o 6.875462  0.3559447 47.66271       4.894568  0.000000       0.000000  47.66271       4.894568  ?         ?         6.875462  0.3559447 ?              ?         
1 1 1 7  3  5   f 6.017025  0.3552596 36.51188       4.275211  0.000000       0.000000  36.51188       4.275211  ?         ?         6.017025  0.3552596 ?              ?         
1 1 1 7  3  6   o 1.387334  0.5355633 1.303361       2.106413  0.000000       0.000000  1.303361       2.106413  ?         ?         1.387334  0.5355633 ?              ?         
1 1 1 7  3  7   o 5.259432  0.3616376 27.92746       3.804017  0.000000       0.000000  27.92746       3.804017  ?         ?         5.259432  0.3616376 ?              ?         
1 1 1 7  3  8   o 1.276995  0.3595421 0.8262629      1.400896  0.1419965      2.056198  1.419030       1.913790  1.187517  0.5022720 1.366473  0.5145921 -0.1789562     0.7190843 
1 1 1 7  3  9   o 5.347919  0.2042947 28.83779       2.180266  31.10274       3.088266  26.58718       3.078482  5.558949  0.2777742 5.136890  0.2996445 0.4220595      0.4085895 
1 1 1 7  3  10  o 2.484063  0.3099548 6.383597       1.490388  7.809442       2.161756  5.091896       2.057557  2.775637  0.3894162 2.192488  0.4823306 0.5831490      0.6199095 
1 1 1 7  3  11  o 5.342810  0.2039937 28.78279       2.179669  28.34308       3.070360  29.22953       3.094820  5.301508  0.2895743 5.384111  0.2874030 -0.8260298E-01 0.4079874 
1 1 1 7  3  12  o 7.001371  0.1918050 49.40066       2.683989  51.98884       3.837119  46.92120       3.755659  7.181705  0.2671454 6.821038  0.2752997 0.3606677      0.3836099 
1 1 1 7  3  13  o 2.866858  0.3863484 8.518933       2.034004  8.220098       2.463429  9.159086       3.605503  2.833168  0.4347483 2.900548  0.6387913 -0.6738067E-01 0.7726969 
1 1 1 7  3  14  o 1.625108  0.4572524 1.703646       2.217477  2.340104       2.789619  0.6112061      3.654762  1.664858  0.6223899 1.585359  0.6700374 0.7949889E-01  0.9145049 
1 1 1 7  3  15  o 9.292414  0.2445160 88.95643       4.158301  90.32124       4.990448  85.85659       7.520983  9.448403  0.2640895 9.136424  0.4115934 0.3119793      0.4890321 
1 1 1 7  3  16  o 9.583319  0.2471392 96.07943       4.315659  99.31062       5.190863  88.84631       7.766422  9.898977  0.2621919 9.267661  0.4190066 0.6313162      0.4942784 
1 1 1 7  3  17  o 6.324904  0.1807480 40.66327       2.189604  40.41402       3.658675  40.80236       2.733091  6.296033  0.2905540 6.353775  0.2150762 -0.5774117E-01 0.3614961 
1 1 1 7  3  18  o 1.606175  0.3464834 2.573531       1.106861  3.308740       2.158879  2.311356       1.289195  1.746173  0.5520848 1.466177  0.4188141 0.2799968      0.6929668 
1 1 1 7  3  19  o 5.805829  0.2426859 36.57811       2.345047  31.73889       4.742023  38.14467       2.698050  5.480357  0.4326382 6.131302  0.2200226 -0.6509452     0.4853718 
1 1 1 7  3  20  o 11.63396  0.1689866 137.3081       3.829787  140.1253       6.181539  135.5532       4.878987  11.70740  0.2640013 11.56052  0.2110194 0.1468821      0.3379731 
1 1 1 7  3  21  o 5.763224  0.1552420 33.72161       1.788336  32.56565       2.537579  34.86222       2.520683  5.663319  0.2240364 5.863129  0.2149606 -0.1998100     0.3104841 
1 1 1 7  3  22  o 1.221281  0.3064927 1.377250       0.9395430 1.630483       1.379164  1.157956       1.283425  1.288586  0.4428081 1.153976  0.4238775 0.1346098      0.6129854 
1 1 1 7  3  23  o 0.9668909 0.2935393 0.2788951E-01  1.004668  0.6629297      1.151550  -1.995991      2.055770  1.007465  0.3940111 0.9263164 0.4352200 0.8114898E-01  0.5870785 
1 1 1 7  3  24  o 9.601442  0.1665803 93.02926       3.114043  92.75443       3.971779  93.46774       5.016924  9.593902  0.2069950 9.608983  0.2610539 -0.1508141E-01 0.3331607 
1 1 1 7  3  25  o 3.644681  0.1813865 13.41509       1.321110  12.67292       1.842389  14.20058       1.895404  3.540447  0.2601916 3.748915  0.2527936 -0.2084677     0.3627731 
1 1 1 7  3  26  o 1.112943  0.3059053 0.6962133      1.066269  -1.996271      2.127081  1.599866       1.232276  0.9537634 0.4463802 1.272122  0.4183981 -0.3183588     0.6118107 
1 1 1 7  3  27  o 2.471866  0.3460953 5.596148       1.454666  8.668170       3.063239  4.701663       1.652933  2.834662  0.5601799 2.109069  0.4066033 0.7255929      0.6921906 
1 1 1 7  3  28  o 3.758569  0.3036791 15.08844       1.707289  13.64739       4.023870  15.40482       1.885411  3.609575  0.5573884 3.907564  0.2412514 -0.2979896     0.6073583 
1 1 1 7  3  29  o 3.788533  0.2259498 14.48004       1.605009  14.92835       2.826943  14.26678       1.949723  3.820768  0.3699443 3.756298  0.2595273 0.6447077E-01  0.4518995 
1 1 1 7  3  30  o 2.185550  0.3552160 5.192106       1.505906  5.194782       2.324387  5.190169       1.976907  2.177080  0.5371402 2.194020  0.4649667 -0.1694059E-01 0.7104320 
1 1 1 7  3  31  o 1.327702  0.3411476 1.610222       1.163775  1.776241       1.503685  1.362233       1.837787  1.344053  0.4623377 1.311351  0.5017675 0.3270233E-01  0.6822952 
1 1 1 7  3  32  o 11.96429  0.1587574 144.2263       3.759448  137.8690       4.928012  153.0768       5.814645  11.66185  0.2112878 12.26674  0.2370086 -0.6048946     0.3175147 
1 1 1 7  3  33  o 5.869038  0.1847703 35.28764       2.165463  35.20280       3.148560  35.36379       2.982997  5.858330  0.2687251 5.879746  0.2536672 -0.2141619E-01 0.3695405 
1 1 1 7  3  34  o 1.579751  0.3384383 0.8013032      1.546921  -2.623860      1.977628  6.200539       2.482962  0.8371785 0.4026285 2.322324  0.5441069 -1.485146      0.6768767 
1 1 1 7  3  35  o 3.796765  0.3092217 16.08899       2.139457  17.46488       2.624792  13.36533       3.693007  4.105848  0.3196407 3.487682  0.5294357 0.6181655      0.6184434 
1 1 1 7  3  36  o 5.448290  0.2180885 30.85745       2.352210  34.05652       3.232333  27.25626       3.429467  5.765059  0.2803382 5.131521  0.3341570 0.6335387      0.4361770 
1 1 1 7  3  37  o 6.181240  0.1837430 38.92996       2.197526  38.78271       2.776150  39.17703       3.596166  6.181105  0.2245675 6.181376  0.2908872 -0.2703667E-03 0.3674859 
1 1 1 7  3  38  o 1.782698  0.3257228 3.501695       1.197130  2.502726       1.683656  4.523149       1.702497  1.529951  0.4879573 2.035445  0.4316006 -0.5054935     0.6514457 
1 1 1 7  3  39  o 1.398434  0.3320156 1.829244       1.175092  0.6391770      1.629127  3.119909       1.696586  1.119457  0.4579294 1.677411  0.4808722 -0.5579536     0.6640312 
1 1 1 7  3  40  o 4.546254  0.1783166 21.15484       1.619481  20.01642       2.230284  22.42459       2.355421  4.417039  0.2524637 4.675469  0.2518914 -0.2584300     0.3566332 
1 1 1 7  3  41  o 4.232210  0.3467553 18.58699       2.406862  17.57572       2.696240  22.55408       5.340230  4.087711  0.3297982 4.376708  0.6100739 -0.2889967     0.6935107 
1 1 1 7  3  42  o 1.644084  0.3789958 2.964594       1.494863  1.710126       2.052513  4.381669       2.181487  1.367160  0.5284176 1.921009  0.5434392 -0.5538484     0.7579916 
1 1 1 7  3  43  o 2.477051  0.3234686 6.898893       1.551236  7.443618       2.101109  6.246215       2.299903  2.629875  0.3994693 2.324227  0.5088733 0.3056483      0.6469373 
1 1 1 7  3  44  o 3.135609  0.2621930 10.43525       1.641972  10.31409       2.258445  10.57110       2.391458  3.120681  0.3618513 3.150537  0.3795317 -0.2985573E-01 0.5243860 
1 1 1 7  3  45  o 1.306882  0.3561801 1.430738       1.325893  0.9129131      1.811627  2.028069       1.945740  1.192726  0.4848246 1.421038  0.5219217 -0.2283119     0.7123603 
1 1 1 7  3  46  o 1.537811  0.3399722 2.426832       1.371971  4.517784       1.881692  0.5365768E-01  2.004662  1.975450  0.4808086 1.100172  0.4807779 0.8752782      0.6799443 
1 1 1 7  3  47  o 0.7333602 0.2530409 -2.800715      1.219134  -2.155900      1.628989  -3.621728      1.838127  0.7517652 0.3625225 0.7149551 0.3531234 0.3681010E-01  0.5060817 
1 1 1 7  3  48  o 1.477263  0.3357155 2.110823       1.330865  4.547716       1.931367  -0.9248862E-01 1.836472  1.935826  0.4964642 1.018700  0.4520429 0.9171264      0.6714309 
1 1 1 7  3  49  o 3.220903  0.3159667 12.01209       1.754586  12.14021       2.080648  11.69670       3.264579  3.368093  0.3088764 3.073713  0.5513031 0.2943795      0.6319333 
1 1 1 7  3  50  o 1.200991  0.3906404 -0.2685867     1.815789  0.9447803E-01  3.848100  -0.3725811     2.059488  1.370091  0.6266375 1.031891  0.4666105 0.3382001      0.7812809 
1 1 1 7  3  51  o 1.646590  0.3738151 3.411250       1.405205  3.825953       1.969953  2.981648       2.005031  1.740894  0.5233742 1.552287  0.5338823 0.1886076      0.7476302 
1 1 1 7  3  52  o 2.134102  0.3579634 5.604923       1.530823  3.964700       2.044855  7.696168       2.308944  1.750376  0.5348042 2.517829  0.4759577 -0.7674531     0.7159269 
1 1 1 7  3  53  o 3.504165  0.2871473 14.18455       1.896457  13.79310       3.207222  14.39500       2.351625  3.383972  0.4738843 3.624358  0.3244196 -0.2403860     0.5742946 
1 1 1 7  3  54  f 1.223932  0.3512810 0.5851389      1.609892  -2.731788      2.446719  3.117530       2.137871  0.9024781 0.4374031 1.545386  0.5497927 -0.6429082     0.7025621 
1 1 1 7  3  55  o 1.443546  0.3930004 2.589317       1.679476  1.293753       2.527751  3.613255       2.247200  1.266136  0.5466613 1.620957  0.5647642 -0.3548210     0.7860007 
1 1 1 7  3  56  o 3.750836  0.2313890 15.75029       1.730877  14.56102       2.345495  17.17240       2.564844  3.597875  0.3259556 3.903797  0.3285064 -0.3059220     0.4627780 
1 1 1 7  3  57  o 1.397763  0.3462323 1.894905       1.471474  -0.9136996     1.989498  5.286839       2.186362  0.9014421 0.4249594 1.894083  0.5467328 -0.9926411     0.6924646 
1 1 1 7  4  -56 o 1.148515  0.3634389 0.2984949E-03  1.759651  -2.097600      2.274326  3.129054       2.777450  0.8680632 0.4209552 1.428966  0.5925775 -0.5609030     0.7268778 
1 1 1 7  4  -55 o 0.9074171 0.3137233 -3.217670      1.863197  -1.297439      2.759930  -4.825619      2.525559  1.026540  0.4887747 0.7882943 0.3934318 0.2382456      0.6274467 
1 1 1 7  4  -54 o 1.868198  0.4015194 4.998407       1.693727  5.948993       2.266681  3.796643       2.548615  2.106716  0.5365133 1.629679  0.5975155 0.4770371      0.8030387 
1 1 1 7  4  -53 o 3.179083  0.2992218 11.77146       1.869113  9.295486       2.560298  14.59684       2.734993  2.779604  0.4605508 3.578561  0.3821358 -0.7989564     0.5984437 
1 1 1 7  4  -52 o 3.455740  0.2734132 13.54641       1.885844  12.90802       2.568829  14.29264       2.777330  3.374182  0.3806596 3.537298  0.3925779 -0.1631155     0.5468264 
1 1 1 7  4  -51 o 3.053442  0.2767034 10.57857       1.688048  10.45356       2.430079  10.69513       2.346628  3.026513  0.4014651 3.080371  0.3809002 -0.5385780E-01 0.5534069 
1 1 1 7  4  -50 f 1.241203  0.3713067 0.9090705      1.574116  2.030791       2.483326  0.1556422      2.035225  1.401611  0.5683938 1.080795  0.4779153 0.3208159      0.7426134 
1 1 1 7  4  -49 o 2.173398  0.3513639 4.961144       1.714580  10.80632       2.817080  1.521785       2.160922  3.046245  0.4623857 1.300550  0.5291748 1.745694       0.7027279 
1 1 1 7  4  -48 o 1.586242  0.3737740 2.510251       1.732453  -0.9694547     2.525264  5.604248       2.381197  1.075345  0.4975032 2.097139  0.5579593 -1.021794      0.7475480 
1 1 1 7  4  -47 o 5.115463  0.2265579 27.55720       2.282236  31.33848       3.629890  25.08525       2.934897  5.380676  0.3373080 4.850250  0.3025511 0.5304260      0.4531157 
1 1 1 7  4  -46 o 2.101832  0.4373653 6.128944       2.014752  4.102619       3.757712  6.946474       2.386826  1.798946  0.7092456 2.404717  0.5119807 -0.6057705     0.8747306 
1 1 1 7  4  -45 o 2.218343  0.3878572 6.049616       1.766893  4.144024       2.538181  7.841267       2.461128  1.836656  0.6003041 2.600030  0.4912919 -0.7633739     0.7757143 
1 1 1 7  4  -44 o 4.050453  0.2658083 17.69338       2.098734  13.28252       2.940827  22.27148       2.996060  3.498088  0.4203478 4.602818  0.3254594 -1.104729      0.5316165 
1 1 1 7  4  -43 o 2.598133  0.6942604 8.515228       3.676414  8.515228       3.676414  0.000000       0.000000  2.598133  0.6942604 ?         ?         ?              ?         
1 1 1 7  4  -42 o 1.565731  0.4086593 2.183808       1.751664  0.7744193      2.311577  4.084616       2.684493  1.272426  0.5350575 1.859037  0.6178375 -0.5866108     0.8173186 
1 1 1 7  4  -41 o 2.997924  0.3900599 11.04882       2.114050  12.42524       2.629872  8.534946       3.554112  3.401779  0.3865436 2.594070  0.6776214 0.8077090      0.7801197 
1 1 1 7  4  -40 o 3.001633  0.2678770 9.653105       1.607009  9.714128       2.318558  9.596685       2.229373  3.007198  0.3855014 2.996067  0.3720498 0.1113105E-01  0.5357540 
1 1 1 7  4  -39 o 2.840906  0.2782016 8.655591       1.576546  7.981358       2.229748  9.329613       2.229397  2.722243  0.4095425 2.959568  0.3766423 -0.2373250     0.5564032 
1 1 1 7  4  -38 o 2.244206  0.3796400 5.744739       1.669810  5.409220       2.214080  6.187295       2.542843  2.177138  0.5163091 2.311275  0.5567145 -0.1341369     0.7592801 
1 1 1 7  4  -37 o 2.271380  0.3738919 5.506925       1.673584  8.170296       2.669888  3.783083       2.147959  2.708807  0.5115664 1.833953  0.5454177 0.8748546      0.7477838 
1 1 1 7  4  -36 o 3.038859  0.4760049 11.52186       2.764848  8.058930       4.758100  13.28723       3.397266  2.554762  0.8208795 3.522957  0.4821613 -0.9681942     0.9520098 
1 1 1 7  4  -35 o 3.513366  0.3781380 13.30476       2.628490  14.07435       4.063087  12.75088       3.446936  3.582859  0.5670174 3.443874  0.5004445 0.1389849      0.7562761 
1 1 1 7  4  -34 o 2.801797  0.3375700 8.699518       1.804443  6.901953       2.633802  10.28959       2.477134  2.472304  0.5471361 3.131291  0.3955452 -0.6589868     0.6751399 
1 1 1 7  4  -33 o 6.652866  0.1730230 44.92723       2.283019  43.21971       3.015923  47.21889       3.493910  6.512895  0.2315348 6.792838  0.2571760 -0.2799435     0.3460460 
1 1 1 7  4  -32 o 5.181967  0.1943977 27.83518       1.978155  26.41358       3.056288  28.86006       2.595032  5.051936  0.3024868 5.311998  0.2442614 -0.2600622     0.3887955 
1 1 1 7  4  -31 o 2.076423  0.3236590 4.828590       1.300100  4.463713       1.971710  5.109260       1.729288  1.989213  0.4970190 2.163633  0.4147200 -0.1744205     0.6473179 
1 1 1 7  4  -30 f 1.408998  0.3634066 1.882243       1.309704  1.653587       2.149054  2.017347       1.651920  1.407886  0.5416669 1.410110  0.4846178 -0.2223969E-02 0.7268133 
1 1 1 7  4  -29 o 7.295492  0.1716895 54.17665       2.470866  53.21963       3.802644  54.87599       3.250602  7.229996  0.2629769 7.360989  0.2207993 -0.1309924     0.3433790 
1 1 1 7  4  -28 o 1.444053  0.3632195 0.7004675      1.456502  -1.125765      1.798669  4.178768       2.482314  0.9329864 0.4273423 1.955119  0.5874454 -1.022133      0.7264389 
1 1 1 7  4  -27 o 5.611485  0.1884258 31.72525       2.082348  31.02807       2.704766  32.73987       3.262911  5.541671  0.2440388 5.681299  0.2871624 -0.1396279     0.3768517 
1 1 1 7  4  -26 o 1.682485  0.3903207 2.841398       1.537603  3.567996       2.193982  2.140049       2.155525  1.832369  0.5526615 1.532602  0.5513312 0.2997670      0.7806413 
1 1 1 7  4  -25 o 1.283993  0.3566233 0.9681590      1.364466  0.2792231      1.920073  1.671008       1.939365  1.160415  0.4877853 1.407572  0.5203713 -0.2471570     0.7132466 
1 1 1 7  4  -24 o 8.953627  0.1645780 79.99332       2.897859  76.54273       3.735321  85.20960       4.592633  8.719070  0.2142041 9.188183  0.2499206 -0.4691124     0.3291560 
1 1 1 7  4  -23 o 5.959922  0.1809900 35.78398       2.129508  35.28524       2.787504  36.48304       3.300141  5.914749  0.2356401 6.005095  0.2747784 -0.9034634E-01 0.3619799 
1 1 1 7  4  -22 o 1.306342  0.3393783 0.9300537      1.324416  -0.9610862     1.890373  2.753265       1.856112  0.9850955 0.4461012 1.627589  0.5115705 -0.6424932     0.6787567 
1 1 1 7  4  -21 o 4.598660  0.2098192 21.48268       1.929504  21.47500       2.706123  21.49062       2.751916  4.598423  0.2942446 4.598898  0.2991930 -0.4754066E-03 0.4196384 
1 1 1 7  4  -20 o 8.832309  0.1795434 79.06494       3.170493  78.14236       4.526266  79.95366       4.442418  8.779943  0.2577617 8.884674  0.2500045 -0.1047306     0.3590868 
1 1 1 7  4  -19 o 1.181699  0.3367077 0.7485162      1.233567  1.155344       1.746197  0.3432418      1.742861  1.253599  0.4865936 1.109799  0.4655266 0.1437997      0.6734155 
1 1 1 7  4  -18 o 1.403880  0.3670557 1.795771       1.358338  1.909577       1.789256  1.640957       2.086860  1.407420  0.5027313 1.400341  0.5349585 0.7079005E-02  0.7341113 
1 1 1 7  4  -17 o 4.057039  0.3217883 17.00020       2.611015  17.00020       2.611015  0.000000       0.000000  4.057039  0.3217883 ?         ?         ?              ?         
1 1 1 7  4  -16 o 3.388251  0.2582503 12.10109       1.722156  12.92497       2.296684  11.04282       2.602963  3.535979  0.3247593 3.240523  0.4016270 0.2954557      0.5165006 
1 1 1 7  4  -15 o 1.247811  0.3223221 0.9780335      1.200543  2.600363       1.656792  -0.8155956     1.742066  1.552924  0.4825463 0.9426982 0.4274519 0.6102260      0.6446441 
1 1 1 7  4  -14 o 1.338601  0.3972963 0.1309857      1.496196  -0.4749949     1.678020  2.481419       3.304774  0.9677987 0.4306512 1.709402  0.6677702 -0.7416036     0.7945927 
1 1 1 7  4  -13 o 7.117584  0.2035229 51.77169       2.845327  52.13992       3.701040  51.23952       4.449301  7.162355  0.2583675 7.072813  0.3145355 0.8954239E-01  0.4070459 
1 1 1 7  4  -12 o 4.987548  0.2392638 25.56952       2.379250  24.29873       3.444256  26.72943       3.290540  4.862861  0.3541389 5.112236  0.3218298 -0.2493753     0.4785277 
1 1 1 7  4  -11 o 1.365808  0.3351418 1.479816       1.263512  -0.2962578     1.855466  3.015560       1.725369  1.053949  0.4615077 1.677666  0.4860975 -0.6237165     0.6702836 
1 1 1 7  4  -10 o 1.374606  0.4902490 1.733067       1.700880  0.000000       0.000000  1.733067       1.700880  ?         ?         1.374606  0.4902490 ?              ?         
1 1 1 7  4  -9  o 2.960399  0.3952934 8.982258       2.340452  0.000000       0.000000  8.982258       2.340452  ?         ?         2.960399  0.3952934 ?              ?         
1 1 1 7  4  -8  o 2.693436  0.3867032 7.417432       2.083120  0.000000       0.000000  7.417432       2.083120  ?         ?         2.693436  0.3867032 ?              ?         
1 1 1 7  4  -7  o 4.022257  0.2457504 16.50185       1.969197  14.97505       2.802215  17.99142       2.767834  3.834363  0.3654081 4.210150  0.3287097 -0.3757868     0.4915009 
1 1 1 7  4  -6  o 3.245716  0.2623684 10.72117       1.693530  12.27245       2.438286  9.275334       2.353964  3.475558  0.3507762 3.015875  0.3902622 0.4596829      0.5247367 
1 1 1 7  4  -5  o 7.043315  0.2235961 50.13363       3.147304  52.42291       4.556754  48.04526       4.352209  7.196736  0.3165848 6.889894  0.3158400 0.3068423      0.4471922 
1 1 1 7  4  -4  o 5.457370  0.2281830 30.14846       2.489684  30.25050       3.571110  30.05196       3.472837  5.465524  0.3266942 5.449216  0.3186547 0.1630831E-01  0.4563660 
1 1 1 7  4  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  4  -2  o 2.057342  0.5356355 4.523195       2.225552  0.000000       0.000000  4.523195       2.225552  ?         ?         2.057342  0.5356355 ?              ?         
1 1 1 7  4  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  4  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  4  1   o 9.010589  0.3570934 82.28963       6.435243  0.000000       0.000000  82.28963       6.435243  ?         ?         9.010589  0.3570934 ?              ?         
1 1 1 7  4  2   o 2.128795  0.5393365 4.850395       2.298978  0.000000       0.000000  4.850395       2.298978  ?         ?         2.128795  0.5393365 ?              ?         
1 1 1 7  4  3   f 4.537906  0.2641247 20.75386       2.397146  0.000000       0.000000  20.75386       2.397146  ?         ?         4.537906  0.2641247 ?              ?         
1 1 1 7  4  4   o 6.011313  0.2491455 36.40222       2.995383  0.000000       0.000000  36.40222       2.995383  ?         ?         6.011313  0.2491455 ?              ?         
1 1 1 7  4  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  4  6   o 1.542174  0.3951470 2.033427       1.576790  2.701009       2.335701  1.474433       2.137316  1.672263  0.5761653 1.412085  0.5409233 0.2601781      0.7902939 
1 1 1 7  4  7   o 6.163294  0.3548873 38.65079       4.374550  0.000000       0.000000  38.65079       4.374550  ?         ?         6.163294  0.3548873 ?              ?         
1 1 1 7  4  8   o 6.630723  0.3499143 44.77451       4.640369  0.000000       0.000000  44.77451       4.640369  ?         ?         6.630723  0.3499143 ?              ?         
1 1 1 7  4  9   o 3.784285  0.2600998 14.60048       1.956970  14.36648       2.620063  14.89575       2.943179  3.754052  0.3489647 3.814517  0.3857865 -0.6046510E-01 0.5201996 
1 1 1 7  4  10  o 1.995471  0.5525439 4.332370       2.280552  4.332370       2.280552  0.000000       0.000000  1.995471  0.5525439 ?         ?         ?              ?         
1 1 1 7  4  11  o 2.478052  0.3244039 6.313567       1.553313  8.575474       2.402851  4.689756       2.035903  2.879575  0.4172232 2.076528  0.4968666 0.8030469      0.6488078 
1 1 1 7  4  12  o 4.221517  0.3228619 17.57077       2.479648  16.18517       2.904278  21.29732       4.762925  3.965107  0.3662294 4.477926  0.5318226 -0.5128186     0.6457238 
1 1 1 7  4  13  o 1.502003  0.4272064 1.343640       1.796796  1.012223       2.116519  2.198813       3.399865  1.307431  0.5266478 1.696575  0.6728027 -0.3891441     0.8544129 
1 1 1 7  4  14  o 1.327835  0.5400274 1.008701       2.249155  1.008701       2.249155  0.000000       0.000000  1.327835  0.5400274 ?         ?         ?              ?         
1 1 1 7  4  15  o 1.830944  0.3637026 3.897615       1.408095  2.596343       2.387923  4.591286       1.743464  1.612643  0.5802739 2.049244  0.4386348 -0.4366018     0.7274052 
1 1 1 7  4  16  o 8.028605  0.1905695 65.87151       3.056835  67.74251       4.446404  64.19469       4.209364  8.133969  0.2733231 7.923239  0.2656340 0.2107301      0.3811391 
1 1 1 7  4  17  o 5.029653  0.1980704 25.50135       1.901236  27.35632       3.258134  24.54358       2.341171  5.149222  0.3163714 4.910083  0.2384044 0.2391391      0.3961408 
1 1 1 7  4  18  o 2.225222  0.3574362 5.089893       1.477482  4.250352       1.783014  6.929591       2.639411  1.965091  0.4615337 2.485353  0.5459205 -0.5202626     0.7148724 
1 1 1 7  4  19  o 4.760675  0.2226677 23.20230       2.110129  23.43222       3.145740  23.01420       2.845190  4.776752  0.3292761 4.744598  0.2998347 0.3215313E-01  0.4453354 
1 1 1 7  4  20  o 8.476294  0.1692890 73.18357       2.785873  70.58276       4.472345  74.83258       3.561164  8.339831  0.2681316 8.612755  0.2067378 -0.2729235     0.3385781 
1 1 1 7  4  21  o 2.411279  0.3101434 6.126713       1.372652  6.089175       2.382580  6.145362       1.679362  2.369302  0.5173060 2.453256  0.3422721 -0.8395433E-01 0.6202868 
1 1 1 7  4  22  o 1.343591  0.3192568 1.404744       1.193866  -0.6555559     1.780106  3.089082       1.609516  0.9875615 0.4411950 1.699621  0.4615697 -0.7120599     0.6385136 
1 1 1 7  4  23  o 4.553896  0.1766201 20.88663       1.602837  23.49258       2.325855  18.52970       2.211940  4.825250  0.2410088 4.282543  0.2582508 0.5427065      0.3532403 
1 1 1 7  4  24  o 8.004169  0.1928781 64.79380       3.086880  63.57316       4.384125  65.99393       4.347127  7.928183  0.2764899 8.080155  0.2690002 -0.1519723     0.3857561 
1 1 1 7  4  25  o 5.871287  0.1814261 34.44022       2.073952  36.41971       3.380729  33.24575       2.626174  5.999182  0.2817658 5.743393  0.2286257 0.2557893      0.3628522 
1 1 1 7  4  26  o 1.150431  0.3367306 -0.3993388     1.225019  1.896666       2.272296  -1.340062      1.454486  1.505687  0.5619519 0.7951742 0.3711602 0.7105130      0.6734611 
1 1 1 7  4  27  o 2.439790  0.3700982 6.481660       1.752082  5.778976       2.523944  7.135226       2.434132  2.299740  0.5550789 2.579840  0.4896714 -0.2801003     0.7401964 
1 1 1 7  4  28  o 3.548635  0.2808363 13.16959       1.958119  10.50805       2.785675  15.76909       2.753010  3.177319  0.4383688 3.919951  0.3511536 -0.7426319     0.5616726 
1 1 1 7  4  29  o 4.110107  0.2476649 17.27838       1.809843  17.09197       2.118155  17.78256       3.483516  4.098562  0.2584022 4.121653  0.4225872 -0.2309084E-01 0.4953299 
1 1 1 7  4  30  o 1.441825  0.3867140 1.835743       1.405508  1.959462       1.616664  1.452759       2.844402  1.392587  0.4793714 1.491062  0.6069545 -0.9847522E-01 0.7734279 
1 1 1 7  4  31  o 1.659981  0.3926949 2.913964       1.473463  3.355039       2.532243  2.688173       1.811767  1.748681  0.6000641 1.571282  0.5067150 0.1773986      0.7853897 
1 1 1 7  4  32  o 8.901272  0.2352002 83.11552       3.729579  81.26520       7.050020  83.83459       4.394921  8.747651  0.4029664 9.054892  0.2426821 -0.3072405     0.4704004 
1 1 1 7  4  33  o 1.968714  0.4485066 4.259576       2.101589  2.437342       2.884267  6.321994       3.068469  1.627295  0.6271154 2.310134  0.6413727 -0.6828398     0.8970131 
1 1 1 7  4  34  o 2.145495  0.4858349 5.433637       2.255730  4.293751       4.475805  5.821747       2.611664  2.035326  0.7820345 2.255664  0.5766838 -0.2203379     0.9716698 
1 1 1 7  4  35  o 2.311849  0.3880728 6.035391       1.766888  6.193436       2.447248  5.863304       2.553662  2.350086  0.5329397 2.273612  0.5642494 0.7647443E-01  0.7761456 
1 1 1 7  4  36  o 7.426114  0.1813376 56.18037       2.626361  55.94134       3.359889  56.55585       4.211082  7.421893  0.2263498 7.430335  0.2833710 -0.8441925E-02 0.3626753 
1 1 1 7  4  37  o 1.484270  0.3105685 2.017578       1.274520  -1.097075      1.935859  4.400570       1.693286  0.9668383 0.4430288 2.001701  0.4353579 -1.034863      0.6211369 
1 1 1 7  4  38  o 2.846226  0.2588475 8.529491       1.468063  8.450781       2.162940  8.596726       1.999042  2.827571  0.3824730 2.864880  0.3488876 -0.3730893E-01 0.5176950 
1 1 1 7  4  39  o 3.237543  0.2406943 11.02279       1.556298  10.24144       2.160470  11.86557       2.243767  3.115381  0.3467424 3.359705  0.3339232 -0.2443235     0.4813886 
1 1 1 7  4  40  o 5.141630  0.2154511 27.52634       2.204071  23.90664       3.015897  31.67582       3.229066  4.771950  0.3160026 5.511311  0.2929490 -0.7393613     0.4309022 
1 1 1 7  4  41  o 8.745880  0.1898777 78.93970       3.311174  75.90271       4.479657  82.59735       4.916133  8.568974  0.2613882 8.922785  0.2754820 -0.3538103     0.3797553 
1 1 1 7  4  42  o 1.939445  0.4397179 4.640757       1.975763  5.418289       2.438067  3.153300       3.372164  2.138496  0.5625016 1.740394  0.6760173 0.3981017      0.8794359 
1 1 1 7  4  43  o 1.684891  0.4339704 2.925995       1.749538  2.637763       2.057734  3.677876       3.323474  1.556120  0.5405302 1.813663  0.6790789 -0.2575432     0.8679407 
1 1 1 7  4  44  o 6.241320  0.1682008 39.97709       2.094576  43.87366       3.014111  36.33797       2.912840  6.540259  0.2304275 5.942380  0.2450903 0.5978785      0.3364017 
1 1 1 7  4  45  o 1.262122  0.3585814 1.231514       1.389262  0.8919289      1.953162  1.579253       1.976470  1.202535  0.4976577 1.321709  0.5163907 -0.1191734     0.7171628 
1 1 1 7  4  46  f 1.324856  0.3650296 1.589879       1.436344  2.462392       2.010441  0.6801969      2.052818  1.474030  0.5321693 1.175682  0.4997822 0.2983476      0.7300591 
1 1 1 7  4  47  o 1.984710  0.3760666 4.993858       1.537057  5.573139       2.039131  4.231637       2.339057  2.152793  0.4852130 1.816627  0.5746936 0.3361664      0.7521333 
1 1 1 7  4  48  o 3.402748  0.2257570 12.45381       1.535430  12.43076       2.134385  12.47854       2.210466  3.403744  0.3135349 3.401752  0.3249011 0.1991987E-02  0.4515139 
1 1 1 7  4  49  o 3.849064  0.2228774 16.04290       1.692261  13.16505       2.387065  18.95061       2.399419  3.474026  0.3435589 4.224102  0.2840154 -0.7500753     0.4457549 
1 1 1 7  4  50  o 1.271048  0.3693434 1.326302       1.583994  -0.6119161     2.773290  2.264736       1.929727  1.141981  0.5258511 1.400115  0.5187860 -0.2581348     0.7386868 
1 1 1 7  4  51  o 2.226529  0.3493887 6.228440       1.522216  7.222002       2.113016  5.156490       2.194788  2.460783  0.4457505 1.992275  0.5381415 0.4685081      0.6987774 
1 1 1 7  4  52  o 1.867921  0.3891444 4.640600       1.546969  4.528003       2.083234  4.779014       2.309746  1.857464  0.5329645 1.878378  0.5671705 -0.2091408E-01 0.7782888 
1 1 1 7  4  53  o 4.517675  0.2416466 23.57670       2.066297  18.05264       3.183827  27.59660       2.715988  3.952964  0.4027140 5.082387  0.2671961 -1.129424      0.4832932 
1 1 1 7  4  54  o 1.262281  0.3906598 0.8968087      1.964651  2.470325       2.699360  -0.8756126     2.864895  1.424924  0.5869256 1.099637  0.5157311 0.3252871      0.7813196 
1 1 1 7  4  55  o 1.245445  0.3822693 1.467574       1.767589  1.077522       2.730968  1.748775       2.318798  1.224031  0.5466805 1.266860  0.5344714 -0.4282928E-01 0.7645385 
1 1 1 7  4  56  o 3.449467  0.2536501 14.07551       1.733296  14.75516       2.350404  13.26526       2.566301  3.584044  0.3278983 3.314891  0.3870869 0.2691526      0.5073003 
1 1 1 7  5  -55 o 1.461508  0.3918392 2.230692       1.868820  -1.121811      2.500182  6.475354       2.813252  0.9730062 0.4638142 1.950009  0.6316867 -0.9770029     0.7836784 
1 1 1 7  5  -54 o 1.428863  0.4063474 2.689006       1.822304  1.279558       2.432621  4.491376       2.750881  1.203186  0.5276043 1.654540  0.6181476 -0.4513539     0.8126947 
1 1 1 7  5  -53 o 4.602731  0.2291772 23.63892       2.109087  23.16685       2.991680  24.10536       2.973800  4.550161  0.3287444 4.655301  0.3193994 -0.1051393     0.4583545 
1 1 1 7  5  -52 o 2.273850  0.4008069 6.991178       1.814312  7.356484       2.648537  6.668189       2.490406  2.324935  0.5732222 2.222764  0.5603579 0.1021709      0.8016137 
1 1 1 7  5  -51 f 1.533141  0.3618760 2.261949       1.799908  -2.902295      2.810820  5.851373       2.343376  0.9678036 0.4690050 2.098478  0.5512272 -1.130675      0.7237521 
1 1 1 7  5  -50 o 2.460178  0.4088666 7.534473       1.928029  10.67433       3.261002  5.847028       2.390622  2.822395  0.5963776 2.097961  0.5594831 0.7244344      0.8177331 
1 1 1 7  5  -49 o 1.767674  0.4238460 3.956218       1.804435  5.960303       2.850649  2.616385       2.330831  2.058426  0.6318662 1.476921  0.5650900 0.5815049      0.8476920 
1 1 1 7  5  -48 o 2.253524  0.3983455 6.783370       1.802656  5.488832       2.880800  7.616470       2.311023  1.988134  0.6387242 2.518914  0.4761807 -0.5307802     0.7966911 
1 1 1 7  5  -47 o 1.670592  0.3928446 3.463895       1.613320  2.106245       2.307089  4.763118       2.256898  1.412058  0.5560452 1.929125  0.5550866 -0.5170677     0.7856891 
1 1 1 7  5  -46 o 1.542960  0.3966559 2.790648       1.599894  2.087021       2.200345  3.579937       2.330438  1.403540  0.5458217 1.682380  0.5756930 -0.2788397     0.7933119 
1 1 1 7  5  -45 o 3.900670  0.2424233 16.45918       1.881290  14.37561       2.606855  18.72371       2.717696  3.628717  0.3591979 4.172623  0.3256581 -0.5439055     0.4848467 
1 1 1 7  5  -44 o 5.348485  0.1931189 29.96876       2.065120  30.72657       2.915250  29.20544       2.925819  5.420044  0.2689323 5.276926  0.2772276 0.1431184      0.3862379 
1 1 1 7  5  -43 o 2.796995  0.4134005 10.30630       2.071515  7.227021       3.840375  11.56989       2.460094  2.314649  0.7368225 3.279340  0.3750898 -0.9646914     0.8268009 
1 1 1 7  5  -42 o 1.607659  0.4448586 2.535367       2.060018  2.874420       2.600623  1.964305       3.375091  1.633731  0.6028670 1.581586  0.6543304 0.5214453E-01  0.8897173 
1 1 1 7  5  -41 o 1.399904  0.3987136 0.9291079      1.945505  3.090885       2.500904  -2.384193      3.096150  1.671714  0.5946534 1.128093  0.5312979 0.5436209      0.7974271 
1 1 1 7  5  -40 o 4.078514  0.2759993 17.85752       2.233461  18.35985       3.008386  17.24063       3.333804  4.161662  0.3614405 3.995365  0.4172089 0.1662962      0.5519986 
1 1 1 7  5  -39 o 3.206278  0.2795571 11.39409       1.722791  9.430186       2.666963  12.80044       2.256855  2.924004  0.4560465 3.488552  0.3234660 -0.5645480     0.5591142 
1 1 1 7  5  -38 o 2.555380  0.3261819 7.347641       1.616323  6.138908       2.281450  8.565691       2.290226  2.297986  0.5097438 2.812774  0.4071117 -0.5147874     0.6523639 
1 1 1 7  5  -37 o 5.871927  0.1893626 35.62999       2.210950  35.73613       2.975793  35.49921       3.303302  5.892093  0.2525243 5.851761  0.2822485 0.4033184E-01  0.3787251 
1 1 1 7  5  -36 o 3.615182  0.2243264 13.74138       1.601359  15.35875       2.197852  11.91122       2.337963  3.857913  0.2848499 3.372452  0.3466265 0.4854608      0.4486529 
1 1 1 7  5  -35 o 5.044274  0.2097638 26.45064       2.077219  24.67777       3.194374  27.74957       2.734263  4.880682  0.3272467 5.207867  0.2625127 -0.3271852     0.4195275 
1 1 1 7  5  -34 o 1.067041  0.3646218 -2.309167      1.755215  -5.428756      4.379366  -1.712153      1.915820  1.232706  0.5944352 0.9013761 0.4224254 0.3313301      0.7292437 
1 1 1 7  5  -33 o 4.889557  0.2442380 25.84937       2.275353  19.20177       3.456055  30.93517       3.022933  4.278913  0.4038474 5.500202  0.2748020 -1.221289      0.4884760 
1 1 1 7  5  -32 o 10.82143  0.1659265 119.0946       3.554218  119.1223       4.704223  119.0578       5.425415  10.83592  0.2170661 10.80694  0.2510153 0.2898502E-01  0.3318529 
1 1 1 7  5  -31 o 1.479499  0.3602486 1.934845       1.409751  3.662307       2.035990  0.3438413      1.953920  1.806176  0.5294036 1.152823  0.4887208 0.6533526      0.7204972 
1 1 1 7  5  -30 o 2.395833  0.3394181 6.387740       1.590627  5.554862       2.306759  7.142748       2.196278  2.204806  0.5297289 2.586859  0.4245066 -0.3820531     0.6788362 
1 1 1 7  5  -29 o 7.866623  0.2029634 62.88252       2.913826  61.54996       3.459633  66.13491       5.404883  7.772808  0.2225472 7.960439  0.3394840 -0.1876311     0.4059269 
1 1 1 7  5  -28 f 1.518259  0.3781417 1.771281       1.639268  4.204403       2.326692  -0.6269470     2.309948  1.919340  0.5668975 1.117179  0.5005915 0.8021605      0.7562835 
1 1 1 7  5  -27 o 1.642793  0.3614761 2.331252       1.605716  -0.7046592     2.278490  5.326658       2.263239  1.106939  0.4965047 2.178647  0.5254931 -1.071708      0.7229522 
1 1 1 7  5  -26 o 1.997234  0.4017451 4.131095       1.739079  6.512339       2.704076  2.451421       2.271064  2.410005  0.5699568 1.584462  0.5663441 0.8255436      0.8034902 
1 1 1 7  5  -25 o 3.133801  0.2531109 10.08764       1.563032  10.09523       2.045059  10.07697       2.423815  3.142383  0.3253994 3.125219  0.3877832 0.1716375E-01  0.5062218 
1 1 1 7  5  -24 o 8.853277  0.1523944 78.96972       2.697382  81.95062       3.865535  76.14070       3.765770  9.016396  0.2143615 8.690159  0.2166687 0.3262367      0.3047887 
1 1 1 7  5  -23 o 2.117162  0.3087498 4.760877       1.264301  5.579270       1.835969  4.022770       1.743589  2.298042  0.4147237 1.936283  0.4575041 0.3617581      0.6174996 
1 1 1 7  5  -22 o 3.206772  0.2482276 10.45710       1.582833  10.64684       2.378005  10.30618       2.120918  3.229909  0.3681225 3.183635  0.3330969 0.4627419E-01  0.4964552 
1 1 1 7  5  -21 o 4.841697  0.2052059 22.96310       1.894450  26.27991       3.297371  21.32879       2.314592  5.086739  0.3241145 4.596654  0.2517692 0.4900851      0.4104119 
1 1 1 7  5  -20 o 4.739209  0.1835570 22.81836       1.726532  19.72579       2.453192  25.85357       2.430337  4.415738  0.2777783 5.062680  0.2400248 -0.6469426     0.3671139 
1 1 1 7  5  -19 o 2.074622  0.3487586 4.838050       1.379607  3.581204       2.523885  5.373610       1.647527  1.854260  0.5980732 2.294984  0.3589409 -0.4407232     0.6975172 
1 1 1 7  5  -18 o 1.540832  0.3661047 2.170250       1.432778  3.582003       2.001367  0.6860256      2.052093  1.827045  0.5218010 1.254618  0.5136675 0.5724274      0.7322094 
1 1 1 7  5  -17 o 1.876880  0.3376291 3.241069       1.301621  6.213039       2.218776  1.681593       1.607240  2.405919  0.4779553 1.347840  0.4770035 1.058079       0.6752582 
1 1 1 7  5  -16 o 6.366407  0.2883259 43.96556       3.085207  46.04428       3.568134  37.80749       6.141369  6.738714  0.2647489 5.994101  0.5122844 0.7446127      0.5766518 
1 1 1 7  5  -15 o 1.899157  0.4525103 3.923351       2.028925  4.619597       2.410202  2.229958       3.758812  2.042036  0.5689596 1.756279  0.7038092 0.2857573      0.9050207 
1 1 1 7  5  -14 o 2.107997  0.4769240 4.874248       1.963721  4.874248       1.963721  0.000000       0.000000  2.107997  0.4769240 ?         ?         ?              ?         
1 1 1 7  5  -13 o 6.166930  0.2184011 39.14915       2.650434  39.42265       3.462626  38.76219       4.118734  6.208465  0.2788633 6.125395  0.3362015 0.8306932E-01  0.4368022 
1 1 1 7  5  -12 o 4.492620  0.3724318 21.05810       3.346389  21.05810       3.346389  0.000000       0.000000  4.492620  0.3724318 ?         ?         ?              ?         
1 1 1 7  5  -11 o 1.816738  0.3889281 3.187252       1.624099  5.946533       2.590722  1.400826       2.084564  2.281279  0.5695691 1.352197  0.5297654 0.9290824      0.7778562 
1 1 1 7  5  -10 o 1.959765  0.3665425 4.367424       1.497074  3.123812       2.180266  5.476842       2.059277  1.695369  0.5564805 2.224162  0.4772243 -0.5287927     0.7330850 
1 1 1 7  5  -9  o 5.574084  0.2350125 32.04441       2.615137  33.70228       3.843688  30.61554       3.568364  5.705397  0.3368466 5.442771  0.3278077 0.2626257      0.4700250 
1 1 1 7  5  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  5  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  5  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  5  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  5  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  5  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  5  -2  o 0.9576337 0.4154364 -0.1206156     1.473848  0.000000       0.000000  -0.1206156     1.473848  ?         ?         0.9576337 0.4154364 ?              ?         
1 1 1 7  5  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  5  0   o 4.830963  0.3648349 24.06301       3.525007  0.000000       0.000000  24.06301       3.525007  ?         ?         4.830963  0.3648349 ?              ?         
1 1 1 7  5  1   o 4.406498  0.3945213 20.12734       3.476914  0.000000       0.000000  20.12734       3.476914  ?         ?         4.406498  0.3945213 ?              ?         
1 1 1 7  5  2   o 2.122379  0.5407129 4.994688       2.301673  0.000000       0.000000  4.994688       2.301673  ?         ?         2.122379  0.5407129 ?              ?         
1 1 1 7  5  3   o 4.572972  0.2736466 21.29279       2.502757  0.000000       0.000000  21.29279       2.502757  ?         ?         4.572972  0.2736466 ?              ?         
1 1 1 7  5  4   o 7.956794  0.3574052 65.30762       5.687599  0.000000       0.000000  65.30762       5.687599  ?         ?         7.956794  0.3574052 ?              ?         
1 1 1 7  5  5   f 3.384034  0.2835633 12.48773       1.730048  10.48061       3.067312  13.42416       2.095109  3.142794  0.4879912 3.625274  0.2889586 -0.4824803     0.5671266 
1 1 1 7  5  6   o 1.077731  0.3280190 -0.5308311     1.400728  -2.567475      2.097958  1.107273       1.881525  0.8859461 0.4230202 1.269516  0.5014377 -0.3835700     0.6560380 
1 1 1 7  5  7   f 2.470307  0.4107608 7.138850       1.972257  5.844457       3.195728  7.935154       2.506547  2.245867  0.6646721 2.694747  0.4828136 -0.4488802     0.8215217 
1 1 1 7  5  8   o 5.521926  0.3621168 31.69188       3.999164  0.000000       0.000000  31.69188       3.999164  ?         ?         5.521926  0.3621168 ?              ?         
1 1 1 7  5  9   o 4.361363  0.4498879 20.22096       3.924250  20.22096       3.924250  0.000000       0.000000  4.361363  0.4498879 ?         ?         ?              ?         
1 1 1 7  5  10  o 1.318682  0.3684367 1.256446       1.441737  0.8804886      2.157165  1.559958       1.938212  1.281914  0.5259570 1.355451  0.5160925 -0.7353735E-01 0.7368733 
1 1 1 7  5  11  o 3.186816  0.4193612 10.72722       2.672854  10.72722       2.672854  0.000000       0.000000  3.186816  0.4193612 ?         ?         ?              ?         
1 1 1 7  5  12  o 3.702075  0.3613802 14.11378       2.593904  12.07087       3.220714  17.88515       4.376003  3.355719  0.4798844 4.048430  0.5404568 -0.6927109     0.7227604 
1 1 1 7  5  13  o 1.865618  0.4949130 3.469546       2.416570  3.722347       2.923926  2.924687       4.292578  1.860153  0.6444328 1.871082  0.7513069 -0.1092899E-01 0.9898261 
1 1 1 7  5  14  o 3.177431  0.7508947 11.94890       4.696242  0.000000       0.000000  11.94890       4.696242  ?         ?         3.177431  0.7508947 ?              ?         
1 1 1 7  5  15  o 1.939553  0.4145296 2.853665       1.799475  7.585720       3.296403  0.8449342      2.147713  2.588350  0.6403047 1.290757  0.5266393 1.297594       0.8290592 
1 1 1 7  5  16  o 2.669938  0.3421264 9.008832       1.510345  4.842115       2.828497  10.67074       1.786332  2.097680  0.6263478 3.242196  0.2754818 -1.144516      0.6842527 
1 1 1 7  5  17  o 1.834290  0.4118544 3.363383       1.440652  3.503739       3.377611  3.332169       1.592807  1.907771  0.6896214 1.760808  0.4504649 0.1469628      0.8237089 
1 1 1 7  5  18  o 1.403557  0.3673793 1.660465       1.308825  1.628639       2.297923  1.675748       1.592353  1.461337  0.5606195 1.345778  0.4749483 0.1155591      0.7347586 
1 1 1 7  5  19  o 2.776888  0.2348490 7.859241       1.295282  9.042928       1.853519  6.729443       1.810837  2.984615  0.3105122 2.569161  0.3524179 0.4154539      0.4696980 
1 1 1 7  5  20  o 2.945463  0.2537435 8.852779       1.493266  9.143047       2.090358  8.550291       2.133908  2.996363  0.3488158 2.894563  0.3686063 0.1018002      0.5074871 
1 1 1 7  5  21  o 2.780449  0.2981171 6.710012       1.480491  13.18955       2.780973  4.147344       1.748925  3.591861  0.3871214 1.969038  0.4534669 1.622823       0.5962342 
1 1 1 7  5  22  o 1.483125  0.3651705 1.683205       1.587084  -1.677058      2.610278  3.653991       1.999032  1.119186  0.5134290 1.847063  0.5194118 -0.7278770     0.7303410 
1 1 1 7  5  23  o 4.054378  0.2446331 16.74193       1.982367  17.05052       2.865365  16.45863       2.745459  4.089213  0.3503566 4.019542  0.3415139 0.6967115E-01  0.4892663 
1 1 1 7  5  24  o 2.386918  0.3359257 6.859731       1.494352  3.528116       2.464666  8.796425       1.879149  1.834180  0.5909544 2.939656  0.3196205 -1.105477      0.6718514 
1 1 1 7  5  25  o 2.311154  0.4920037 5.515876       2.177312  7.064612       4.538918  5.052977       2.481456  2.484777  0.8021021 2.137531  0.5700023 0.3472459      0.9840074 
1 1 1 7  5  26  o 1.478939  0.3634368 2.167499       1.316697  2.311803       1.863920  2.023761       1.860266  1.510219  0.5148653 1.447659  0.5130877 0.6255949E-01  0.7268736 
1 1 1 7  5  27  o 1.590961  0.3425622 2.552877       1.248858  4.067444       1.875135  1.345512       1.674201  1.913116  0.4883977 1.268805  0.4804823 0.6443111      0.6851245 
1 1 1 7  5  28  f 2.284432  0.3730771 6.686174       1.684821  8.196692       2.019814  3.231143       3.054742  2.800468  0.3606208 1.768396  0.6532218 1.032072       0.7461542 
1 1 1 7  5  29  o 2.992690  0.3258207 10.51840       1.728761  7.344761       2.801458  12.47018       2.196954  2.519384  0.5693786 3.465995  0.3169298 -0.9466112     0.6516413 
1 1 1 7  5  30  o 1.199171  0.3390352 0.9605889      1.233374  0.7481661      1.786699  1.153961       1.704698  1.171474  0.4794269 1.226867  0.4795094 -0.5539298E-01 0.6780704 
1 1 1 7  5  31  o 1.163088  0.3499255 0.2284741      1.458339  -0.9912404     2.331255  1.012644       1.869243  1.085695  0.4931329 1.240482  0.4965996 -0.1547865     0.6998509 
1 1 1 7  5  32  o 1.946946  0.4136000 4.286932       1.740410  4.389719       2.438385  4.180185       2.484898  1.968583  0.5800344 1.925310  0.5897624 0.4327381E-01  0.8271999 
1 1 1 7  5  33  o 1.090700  0.3443516 -0.6893057     1.539941  -0.2060814E-01 2.233195  -1.295543      2.126342  1.177011  0.5109919 1.004389  0.4617354 0.1726227      0.6887033 
1 1 1 7  5  34  o 2.270943  0.4658383 4.368581       2.261210  10.92503       4.258440  1.794048       2.668489  3.027058  0.7148233 1.514828  0.5975358 1.512230       0.9316766 
1 1 1 7  5  35  o 3.827459  0.2459599 14.97659       1.813469  14.27844       2.256455  16.25007       3.047537  3.721688  0.3031494 3.933231  0.3874089 -0.2115431     0.4919199 
1 1 1 7  5  36  o 7.498610  0.1807390 58.10910       2.618617  55.88919       4.245740  59.47198       3.326711  7.356334  0.2885772 7.640886  0.2176915 -0.2845521     0.3614780 
1 1 1 7  5  37  o 4.270625  0.2391010 19.88763       1.936161  22.04452       2.475834  16.49181       3.106565  4.619405  0.2679819 3.921845  0.3960590 0.6975596      0.4782019 
1 1 1 7  5  38  o 1.762622  0.3965723 3.663773       1.574879  3.438288       2.334623  3.852061       2.133387  1.718306  0.5762666 1.806938  0.5449727 -0.8863211E-01 0.7931446 
1 1 1 7  5  39  o 3.905396  0.2736259 16.35765       2.122068  16.16936       2.834013  16.59796       3.201612  3.895539  0.3637510 3.915253  0.4088640 -0.1971412E-01 0.5472518 
1 1 1 7  5  40  o 6.784102  0.2006175 47.58979       2.710408  46.29145       3.648270  49.18917       4.049195  6.690392  0.2726499 6.877812  0.2943665 -0.1874199     0.4012351 
1 1 1 7  5  41  o 2.373955  0.5455976 6.588911       2.536139  6.588911       2.536139  0.000000       0.000000  2.373955  0.5455976 ?         ?         ?              ?         
1 1 1 7  5  42  o 1.949409  0.4939788 3.859414       2.057932  3.183425       2.299557  6.578504       4.611967  1.673490  0.5718697 2.225329  0.8056210 -0.5518395     0.9879576 
1 1 1 7  5  43  o 1.908474  0.3953305 3.719278       1.639256  7.129977       2.814498  1.968290       2.016605  2.414118  0.5883055 1.402829  0.5282436 1.011289       0.7906609 
1 1 1 7  5  44  o 0.9765491 0.3243468 -1.738319      1.602017  -2.439830      2.149331  -0.8614292     2.403027  0.8789417 0.4219391 1.074157  0.4927176 -0.1952149     0.6486935 
1 1 1 7  5  45  o 3.027505  0.3340064 10.64241       1.935263  13.33221       2.829761  8.278907       2.652575  3.450908  0.4100023 2.604101  0.5273890 0.8468070      0.6680128 
1 1 1 7  5  46  o 1.667039  0.3816094 3.416524       1.449996  3.979985       2.170897  2.962680       1.948321  1.772680  0.5526147 1.561399  0.5264218 0.2112817      0.7632188 
1 1 1 7  5  47  o 2.528219  0.3542541 7.460266       1.748747  4.935568       2.295110  10.95477       2.700173  1.961660  0.5582765 3.094778  0.4362467 -1.133118      0.7085081 
1 1 1 7  5  48  o 1.696377  0.3911926 3.239935       1.644417  1.302719       2.147233  5.987606       2.557245  1.260800  0.5217854 2.131955  0.5829808 -0.8711551     0.7823852 
1 1 1 7  5  49  o 2.885045  0.3152165 9.992384       1.711086  11.43133       2.295160  8.191926       2.567332  3.210873  0.3574043 2.559216  0.5193343 0.6516573      0.6304331 
1 1 1 7  5  50  o 1.059938  0.3327101 -0.7256353     1.584525  1.595254       2.116663  -3.684240      2.389836  1.282722  0.5230281 0.8371546 0.4113706 0.4455674      0.6654203 
1 1 1 7  5  51  o 3.894859  0.2343001 16.84994       1.800935  14.11729       2.564465  19.50902       2.529704  3.546113  0.3615882 4.243605  0.2980607 -0.6974914     0.4686002 
1 1 1 7  5  52  o 0.9953421 0.3268851 -1.970968      1.650209  1.119735       2.439286  -4.579195      2.240820  1.239599  0.5361037 0.7510850 0.3741768 0.4885142      0.6537701 
1 1 1 7  5  53  o 2.476025  0.3854342 8.760732       1.910534  5.981747       2.959000  10.74753       2.501952  1.947889  0.6487195 3.004161  0.4164145 -1.056272      0.7708684 
1 1 1 7  5  54  o 0.8669673 0.2978872 -2.306534      1.567335  -1.310142      2.475586  -2.973115      2.024833  0.9685287 0.4616377 0.7654058 0.3766135 0.2031230      0.5957744 
1 1 1 7  5  55  f 1.478782  0.3884290 3.215313       1.616314  1.796870       2.266472  4.683226       2.305656  1.234756  0.5250265 1.722807  0.5725868 -0.4880509     0.7768580 
1 1 1 7  6  -53 o 1.188693  0.3671711 1.350733       1.656167  1.056852       2.426937  1.606866       2.265714  1.162576  0.5175740 1.214809  0.5209372 -0.5223334E-01 0.7343422 
1 1 1 7  6  -52 o 4.472885  0.2667881 23.26584       2.255431  24.20500       3.862047  22.77976       2.778465  4.428750  0.4360200 4.517021  0.3075550 -0.8827066E-01 0.5335762 
1 1 1 7  6  -51 o 1.907705  0.4403625 5.536797       1.934361  5.081812       3.339175  5.766597       2.373101  1.775862  0.6771057 2.039549  0.5632091 -0.2636875     0.8807251 
1 1 1 7  6  -50 o 2.451677  0.3989741 7.025134       1.855356  12.25954       3.352957  4.715045       2.227454  3.038645  0.5727260 1.864709  0.5556135 1.173936       0.7979482 
1 1 1 7  6  -49 o 5.148387  0.2458195 29.67498       2.455701  28.49198       3.908043  30.44686       3.156779  4.993424  0.3913189 5.303350  0.2976212 -0.3099260     0.4916390 
1 1 1 7  6  -48 o 1.454813  0.3543735 1.103667       1.660371  -2.832144      2.269065  5.640104       2.436056  0.8604129 0.4179845 2.049213  0.5723734 -1.188800      0.7087470 
1 1 1 7  6  -47 o 1.506760  0.4063690 2.706766       1.798403  3.804924       2.345057  1.138705       2.802221  1.697565  0.5775121 1.315955  0.5718591 0.3816097      0.8127381 
1 1 1 7  6  -46 o 1.378257  0.3971618 1.753382       1.716964  1.137810       2.271733  2.573463       2.622083  1.255969  0.5294019 1.500545  0.5921854 -0.2445762     0.7943236 
1 1 1 7  6  -45 o 1.704132  0.4003316 3.722247       1.612645  3.138156       2.441507  4.174286       2.147858  1.595369  0.5848418 1.812896  0.5468287 -0.2175272     0.8006633 
1 1 1 7  6  -44 o 5.510983  0.2182051 32.19862       2.366592  34.19676       3.731954  30.85462       3.060714  5.624562  0.3317550 5.397405  0.2835357 0.2271571      0.4364102 
1 1 1 7  6  -43 o 2.051678  0.4311078 5.423051       2.173388  2.022571       3.075476  8.815398       3.071796  1.483072  0.6199912 2.620284  0.5991885 -1.137212      0.8622157 
1 1 1 7  6  -42 o 1.859500  0.4242938 4.441138       1.859292  3.170278       2.845172  5.388375       2.456344  1.646379  0.6256669 2.072621  0.5732729 -0.4262416     0.8485876 
1 1 1 7  6  -41 o 3.544533  0.2927757 13.84962       1.978954  14.16472       2.481865  13.29957       3.279150  3.649890  0.3399917 3.439175  0.4767349 0.2107151      0.5855514 
1 1 1 7  6  -40 o 6.769957  0.3269047 50.04354       4.295815  48.51219       5.434900  52.59309       7.012722  6.706166  0.4052166 6.833748  0.5130949 -0.1275816     0.6538095 
1 1 1 7  6  -39 o 2.662947  0.3975872 8.459469       2.057829  9.539021       2.698266  6.958627       3.181489  2.951923  0.4570352 2.373970  0.6507080 0.5779536      0.7951743 
1 1 1 7  6  -38 o 1.527971  0.3962501 2.394260       1.597006  2.891969       2.259835  1.897718       2.257184  1.619064  0.5662230 1.436877  0.5544800 0.1821872      0.7925001 
1 1 1 7  6  -37 o 1.306678  0.3536245 0.6092745      1.547115  -2.239231      2.225331  3.274116       2.152394  0.9280610 0.4410253 1.685296  0.5528995 -0.7572347     0.7072490 
1 1 1 7  6  -36 o 6.837895  0.1815328 48.38519       2.464755  47.57915       3.693778  49.03212       3.309221  6.772407  0.2727079 6.903384  0.2396811 -0.1309772     0.3630656 
1 1 1 7  6  -35 o 1.726360  0.3985058 3.496341       1.654138  2.112409       2.577536  4.465416       2.156880  1.505513  0.5892910 1.947206  0.5366224 -0.4416926     0.7970116 
1 1 1 7  6  -34 o 2.077136  0.3638972 4.955037       1.496224  5.076034       2.256954  4.860165       1.998501  2.089788  0.5370768 2.064483  0.4911550 0.2530575E-01  0.7277945 
1 1 1 7  6  -33 f 4.278719  0.2739616 19.55251       2.294898  17.88720       3.526873  20.77533       3.022210  4.092262  0.4309198 4.465177  0.3384199 -0.3729153     0.5479233 
1 1 1 7  6  -32 o 2.913330  0.2929965 8.405643       1.640981  11.09043       2.842816  7.064035       2.009587  3.230853  0.4399483 2.595808  0.3870831 0.6350453      0.5859930 
1 1 1 7  6  -31 o 3.020186  0.3202451 9.408005       1.853827  10.68755       3.176978  8.747389       2.282758  3.150205  0.5042494 2.890167  0.3949180 0.2600374      0.6404902 
1 1 1 7  6  -30 o 2.105356  0.3922676 4.927789       1.656378  4.454112       2.158730  5.605875       2.582855  1.991885  0.5318743 2.218827  0.5767193 -0.2269416     0.7845352 
1 1 1 7  6  -29 o 3.815478  0.2608305 13.55499       1.880713  10.04614       2.264265  21.36161       3.377354  3.106048  0.3644929 4.524908  0.3731959 -1.418859      0.5216610 
1 1 1 7  6  -28 o 4.267866  0.2566795 18.78197       2.065446  18.29981       2.519373  19.77032       3.607052  4.214698  0.2988794 4.321034  0.4173829 -0.1063361     0.5133590 
1 1 1 7  6  -27 o 5.138150  0.2227999 26.14216       2.140727  24.07426       2.562010  30.92545       3.896547  4.843858  0.2644596 5.432443  0.3586368 -0.5885844     0.4455998 
1 1 1 7  6  -26 o 2.100718  0.3920712 4.484479       1.977730  0.6858855      2.644189  9.307968       2.979625  1.339482  0.5682293 2.861954  0.5403654 -1.522472      0.7841424 
1 1 1 7  6  -25 f 1.593420  0.3811831 2.557996       1.432539  3.601943       2.285100  1.882071       1.838719  1.789518  0.5682301 1.397323  0.5082488 0.3921949      0.7623662 
1 1 1 7  6  -24 o 4.945318  0.2027198 24.97665       1.987193  24.18521       2.623330  26.04226       3.043985  4.861148  0.2698261 5.029488  0.3026138 -0.1683397     0.4054396 
1 1 1 7  6  -23 o 2.520061  0.3280129 7.142215       1.551020  8.268709       2.016027  5.508428       2.427893  2.825826  0.3567146 2.214296  0.5505675 0.6115303      0.6560258 
1 1 1 7  6  -22 o 2.210146  0.3719734 4.970562       1.507040  6.609728       2.818058  4.314012       1.783497  2.428995  0.5866857 1.991298  0.4574457 0.4376974      0.7439467 
1 1 1 7  6  -21 o 5.661517  0.1749678 32.45495       1.980206  31.20342       2.792880  33.72012       2.808051  5.550575  0.2515847 5.772459  0.2432283 -0.2218838     0.3499356 
1 1 1 7  6  -20 o 1.614514  0.3420161 2.846693       1.290304  0.9351553      2.151673  3.920112       1.612388  1.315750  0.5306500 1.913278  0.4316373 -0.5975286     0.6840323 
1 1 1 7  6  -19 o 1.302786  0.3557473 0.7695338      1.403418  2.392810       2.077938  -0.5919849     1.903041  1.571888  0.5433376 1.033683  0.4593568 0.5382042      0.7114945 
1 1 1 7  6  -18 o 1.034286  0.3256174 -0.6193758     1.342587  -0.6187958     2.070432  -0.6197965     1.763660  1.080580  0.4797156 0.9879915 0.4404311 0.9258902E-01  0.6512347 
1 1 1 7  6  -17 o 1.162669  0.3788108 -1.275823      1.795456  -3.937692      3.845510  -0.5337996     2.030343  1.245452  0.5882563 1.079885  0.4774359 0.1655666      0.7576216 
1 1 1 7  6  -16 o 4.069931  0.2411397 16.85796       1.962045  16.45483       2.789677  17.25258       2.760061  4.020552  0.3469272 4.119310  0.3350150 -0.9875822E-01 0.4822795 
1 1 1 7  6  -15 f 3.335660  0.5041562 9.578052       2.565270  17.57114       6.559125  8.134659       2.787282  3.916934  0.8607683 2.754386  0.5251398 1.162549       1.008312  
1 1 1 7  6  -14 o 1.800836  0.5828184 3.357104       2.395236  3.357104       2.395236  0.000000       0.000000  1.800836  0.5828184 ?         ?         ?              ?         
1 1 1 7  6  -13 o 4.158598  0.6214533 18.36675       5.168749  18.36675       5.168749  0.000000       0.000000  4.158598  0.6214533 ?         ?         ?              ?         
1 1 1 7  6  -12 o 9.456167  0.3431149 91.18372       6.489104  91.18372       6.489104  0.000000       0.000000  9.456167  0.3431149 ?         ?         ?              ?         
1 1 1 7  6  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  6  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  6  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  6  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  6  -7  o 4.836579  0.3507630 24.05794       3.392986  0.000000       0.000000  24.05794       3.392986  ?         ?         4.836579  0.3507630 ?              ?         
1 1 1 7  6  -6  f 0.9949672 0.4394474 -0.3862977     1.715845  0.000000       0.000000  -0.3862977     1.715845  ?         ?         0.9949672 0.4394474 ?              ?         
1 1 1 7  6  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  6  -4  o 3.326154  0.3250214 11.37821       2.162142  0.000000       0.000000  11.37821       2.162142  ?         ?         3.326154  0.3250214 ?              ?         
1 1 1 7  6  -3  f 4.489305  0.2468342 20.97199       2.026093  20.46811       3.673923  21.19221       2.428820  4.419685  0.4156317 4.558924  0.2663808 -0.1392388     0.4936684 
1 1 1 7  6  -2  o 2.353696  0.4320014 5.986406       1.958659  0.000000       0.000000  5.986406       1.958659  ?         ?         2.353696  0.4320014 ?              ?         
1 1 1 7  6  -1  o 4.812576  0.2478146 23.85879       2.241378  24.30482       3.910841  23.64061       2.735149  4.818145  0.4058451 4.807007  0.2844961 0.1113796E-01  0.4956292 
1 1 1 7  6  0   o 2.196119  0.4234523 5.350659       1.888512  4.591438       2.441501  6.481503       2.979712  2.017577  0.5763670 2.374662  0.6205229 -0.3570848     0.8469047 
1 1 1 7  6  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  6  2   o 1.195666  0.3516771 0.5586591      1.374813  0.6481674      2.118119  0.4934972      1.807238  1.244757  0.5169429 1.146575  0.4769457 0.9818232E-01  0.7033542 
1 1 1 7  6  3   f 2.032385  0.4286316 4.140167       2.059413  1.458759       2.745737  7.588540       3.113756  1.486350  0.5994483 2.578420  0.6128310 -1.092070      0.8572631 
1 1 1 7  6  4   o 3.110790  0.3508862 10.27962       2.121968  8.865228       2.822122  12.11941       3.218655  2.842001  0.5154862 3.379579  0.4761916 -0.5375786     0.7017724 
1 1 1 7  6  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  6  6   o 2.108326  0.6049551 4.980403       2.684012  0.000000       0.000000  4.980403       2.684012  ?         ?         2.108326  0.6049551 ?              ?         
1 1 1 7  6  7   o 3.806777  0.4562512 15.18903       3.473693  0.000000       0.000000  15.18903       3.473693  ?         ?         3.806777  0.4562512 ?              ?         
1 1 1 7  6  8   o 5.106460  0.4171661 27.04699       4.260484  27.04699       4.260484  0.000000       0.000000  5.106460  0.4171661 ?         ?         ?              ?         
1 1 1 7  6  9   o 2.234378  0.6620989 5.558490       3.169557  5.558490       3.169557  0.000000       0.000000  2.234378  0.6620989 ?         ?         ?              ?         
1 1 1 7  6  10  o 1.534742  0.6213621 1.352854       2.962499  1.352854       2.962499  0.000000       0.000000  1.534742  0.6213621 ?         ?         ?              ?         
1 1 1 7  6  11  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  6  12  o 2.622219  0.5188291 7.407541       2.624619  7.407541       2.624619  0.000000       0.000000  2.622219  0.5188291 ?         ?         ?              ?         
1 1 1 7  6  13  o 2.041822  0.6087635 4.499508       2.673381  4.499508       2.673381  0.000000       0.000000  2.041822  0.6087635 ?         ?         ?              ?         
1 1 1 7  6  14  o 1.245423  0.4032524 -1.581632      2.067265  -1.600396      2.469484  -1.537685      3.779192  1.087961  0.4992098 1.402884  0.6334346 -0.3149230     0.8065047 
1 1 1 7  6  15  o 3.099660  0.2964333 9.841149       1.835202  10.57125       2.660815  9.178716       2.534523  3.209975  0.4144604 2.989345  0.4239261 0.2206302      0.5928665 
1 1 1 7  6  16  o 5.321979  0.2234445 28.74089       2.375307  28.82666       3.449119  28.66352       3.275949  5.327604  0.3237027 5.316354  0.3081011 0.1124954E-01  0.4468889 
1 1 1 7  6  17  f 2.088226  0.3827561 4.693511       1.651989  6.170045       2.361622  3.278733       2.311707  2.396125  0.5085356 1.780326  0.5721891 0.6157984      0.7655122 
1 1 1 7  6  18  o 1.518586  0.3896998 2.058943       1.526699  1.907491       2.250607  2.188040       2.077879  1.505177  0.5597556 1.531996  0.5423444 -0.2681828E-01 0.7793996 
1 1 1 7  6  19  o 2.100875  0.3701898 4.702942       1.438715  4.836670       2.718403  4.650909       1.695667  2.109455  0.6098499 2.092296  0.4198154 0.1715827E-01  0.7403795 
1 1 1 7  6  20  o 3.024066  0.3040342 9.840704       1.685866  8.577098       2.785885  10.57080       2.117617  2.826959  0.5115678 3.221173  0.3287028 -0.3942134     0.6080684 
1 1 1 7  6  21  o 6.072279  0.1952999 37.21048       2.279830  38.28244       3.810189  36.61266       2.845398  6.127653  0.3109012 6.016905  0.2364503 0.1107478      0.3905999 
1 1 1 7  6  22  o 2.421580  0.3921505 6.530036       1.867528  5.429754       2.637557  7.636221       2.644624  2.201895  0.5878904 2.641265  0.5191462 -0.4393699     0.7843009 
1 1 1 7  6  23  o 3.389600  0.2783335 12.01706       1.880145  12.47891       2.587642  11.50056       2.736446  3.465833  0.3733074 3.313367  0.4129404 0.1524656      0.5566670 
1 1 1 7  6  24  o 4.164936  0.2116474 17.80928       1.760700  16.63439       2.432358  19.10256       2.551957  4.019667  0.3025571 4.310205  0.2960366 -0.2905383     0.4232948 
1 1 1 7  6  25  o 2.756627  0.2955866 8.581464       1.481850  5.191059       2.136153  11.72641       2.057372  2.144377  0.5062085 3.368876  0.3053499 -1.224499      0.5911731 
1 1 1 7  6  26  o 1.141723  0.3470577 0.1686615      1.437844  -0.3057647     2.103150  0.5849993      1.970194  1.097353  0.4855015 1.186093  0.4960691 -0.8874047E-01 0.6941155 
1 1 1 7  6  27  o 3.691793  0.2354330 14.19168       1.716970  14.19122       2.261140  14.19231       2.638668  3.703386  0.3052801 3.680201  0.3584951 0.2318525E-01  0.4708659 
1 1 1 7  6  28  o 5.856037  0.2483333 35.91081       2.844804  36.71921       3.689760  34.72591       4.467094  5.963996  0.3093362 5.748077  0.3885729 0.2159195      0.4966667 
1 1 1 7  6  29  o 2.440803  0.3168758 6.502807       1.496180  7.600743       2.083203  5.333090       2.150223  2.695059  0.3864857 2.186548  0.5022647 0.5085111      0.6337516 
1 1 1 7  6  30  o 2.329592  0.5251338 6.407187       2.626735  5.985734       4.971424  6.570412       3.093857  2.280180  0.8347481 2.379004  0.6373833 -0.9882402E-01 1.050268  
1 1 1 7  6  31  o 4.371682  0.2643957 19.90067       2.308519  20.28653       3.366313  19.55810       3.171837  4.407836  0.3818555 4.335528  0.3657959 0.7230759E-01  0.5287913 
1 1 1 7  6  32  o 3.273315  0.3247330 11.43329       2.122789  11.63730       3.096662  11.25242       2.915662  3.296004  0.4697601 3.250625  0.4484771 0.4537916E-01  0.6494661 
1 1 1 7  6  33  f 4.334984  0.3619795 19.61098       2.796622  22.90429       5.482377  18.45259       3.251476  4.488679  0.6106893 4.181289  0.3888127 0.3073907      0.7239590 
1 1 1 7  6  34  o 1.645845  0.3303272 3.032801       1.458253  5.350836       1.834975  -0.9404274     2.402381  2.195975  0.4331925 1.095714  0.4988069 1.100260       0.6606543 
1 1 1 7  6  35  o 1.565646  0.3735695 2.625753       1.426590  3.707186       2.082557  1.669628       1.958189  1.780791  0.5387456 1.350501  0.5176582 0.4302906      0.7471391 
1 1 1 7  6  36  o 4.377031  0.2256727 20.26688       1.936117  19.40732       3.011719  20.87232       2.527626  4.274119  0.3523204 4.479943  0.2821047 -0.2058239     0.4513455 
1 1 1 7  6  37  o 2.712409  0.4061341 8.611417       1.957274  8.744634       3.748517  8.561483       2.294965  2.610007  0.7025624 2.814810  0.4076589 -0.2048030     0.8122683 
1 1 1 7  6  38  o 1.698014  0.4118428 2.879254       1.804816  1.033363       2.429394  5.152846       2.696195  1.330433  0.5531663 2.065595  0.6102991 -0.7351619     0.8236856 
1 1 1 7  6  39  o 3.116184  0.3720985 11.22630       2.157314  11.84146       2.740046  10.22309       3.499094  3.315199  0.4132552 2.917169  0.6189098 0.3980298      0.7441970 
1 1 1 7  6  40  o 3.997242  0.2721817 16.63869       2.099272  15.38710       2.606192  18.95105       3.542452  3.817486  0.3413493 4.176998  0.4240428 -0.3595123     0.5443635 
1 1 1 7  6  41  o 1.168910  0.3364389 -0.7333156     1.572889  2.691901       2.117898  -4.946023      2.348777  1.549925  0.5476654 0.7878944 0.3909312 0.7620308      0.6728778 
1 1 1 7  6  42  o 2.066488  0.3672878 5.231660       1.548797  3.922019       2.219320  6.475036       2.162446  1.782214  0.5592611 2.350762  0.4762649 -0.5685477     0.7345755 
1 1 1 7  6  43  o 2.814219  0.3082625 9.132139       1.670084  10.11278       2.294042  8.026322       2.436061  3.029787  0.3785815 2.598653  0.4865995 0.4311340      0.6165250 
1 1 1 7  6  44  o 2.359580  0.3726054 6.870264       1.714345  6.607028       2.418854  7.135948       2.430085  2.305729  0.5348873 2.413431  0.5188783 -0.1077020     0.7452108 
1 1 1 7  6  45  o 1.718807  0.3811684 3.699163       1.590653  1.826923       2.333079  5.325312       2.174347  1.371123  0.5527127 2.066491  0.5250390 -0.6953683     0.7623367 
1 1 1 7  6  46  o 1.880049  0.4052763 4.596330       1.659080  5.101665       2.458363  4.173675       2.248275  1.965723  0.5832452 1.794375  0.5628682 0.1713483      0.8105527 
1 1 1 7  6  47  o 1.767185  0.4034896 4.107278       1.612447  4.364043       2.466370  3.915607       2.130921  1.798979  0.5919341 1.735392  0.5484793 0.6358683E-01  0.8069792 
1 1 1 7  6  48  o 2.367835  0.3630532 6.948655       1.734011  9.962398       2.591018  4.503892       2.333650  2.909496  0.4452692 1.826173  0.5735555 1.083323       0.7261065 
1 1 1 7  6  49  o 5.585149  0.1961365 33.44592       2.189256  32.88117       3.137893  33.98154       3.055886  5.530599  0.2836848 5.639699  0.2709263 -0.1091003     0.3922730 
1 1 1 7  6  50  o 1.946830  0.4333807 5.385880       1.883354  4.641764       2.534652  6.303156       2.814152  1.808003  0.6003217 2.085658  0.6252113 -0.2776550     0.8667614 
1 1 1 7  6  51  o 1.650429  0.4012402 3.362349       2.016959  -0.8026636     2.987990  6.848755       2.733757  1.122492  0.5265280 2.178366  0.6055931 -1.055874      0.8024803 
1 1 1 7  6  52  o 3.048459  0.3787901 13.77614       2.036578  8.219668       3.304383  17.17966       2.586160  2.208353  0.6806974 3.888564  0.3325340 -1.680211      0.7575803 
1 1 1 7  6  53  o 2.931340  0.3239439 10.91959       1.874287  12.23261       2.942771  10.02341       2.431183  3.038527  0.4842430 2.824153  0.4304268 0.2143738      0.6478878 
1 1 1 7  7  0   o 5.144155  0.4293204 26.84372       4.416981  0.000000       0.000000  26.84372       4.416981  ?         ?         5.144155  0.4293204 ?              ?         
1 1 1 7  7  1   o 4.033634  0.4408930 16.76398       3.556802  0.000000       0.000000  16.76398       3.556802  ?         ?         4.033634  0.4408930 ?              ?         
1 1 1 7  7  2   o 1.564830  0.5798029 2.101621       2.410320  0.000000       0.000000  2.101621       2.410320  ?         ?         1.564830  0.5798029 ?              ?         
1 1 1 7  7  3   o 4.186874  0.2172685 17.77246       1.809657  15.41370       2.510557  20.32349       2.610871  3.894894  0.3222882 4.478855  0.2914664 -0.5839603     0.4345369 
1 1 1 7  7  4   o 2.589268  0.3980026 6.866336       2.061071  6.866336       2.061071  0.000000       0.000000  2.589268  0.3980026 ?         ?         ?              ?         
1 1 1 7  7  5   o 2.799149  0.3624044 8.236316       1.975165  9.822104       2.893830  6.853210       2.702577  3.082935  0.4693303 2.515362  0.5523376 0.5675733      0.7248088 
1 1 1 7  7  6   o 1.697686  0.4127937 2.524451       1.624438  3.949033       2.844251  1.834815       1.978947  1.948443  0.6354017 1.446929  0.5271236 0.5015142      0.8255875 
1 1 1 7  7  7   o 1.972122  0.4364139 4.114655       1.895734  4.001530       2.967192  4.192681       2.464261  1.966786  0.6493595 1.977458  0.5832329 -0.1067233E-01 0.8728278 
1 1 1 7  7  8   o 3.605777  0.4954517 13.47721       3.572976  13.47721       3.572976  0.000000       0.000000  3.605777  0.4954517 ?         ?         ?              ?         
1 1 1 7  7  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  7  10  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  7  11  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  7  12  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 7  7  13  o 1.716741  0.7140964 1.252104       4.051078  1.252104       4.051078  0.000000       0.000000  1.716741  0.7140964 ?         ?         ?              ?         
1 1 1 7  7  14  f 1.322030  0.6139486 -2.875754      3.899754  -2.875754      3.899754  0.000000       0.000000  1.322030  0.6139486 ?         ?         ?              ?         
1 1 1 7  7  15  o 5.191442  0.6837214 29.27763       7.099000  29.27763       7.099000  0.000000       0.000000  5.191442  0.6837214 ?         ?         ?              ?         
1 1 1 7  7  16  o 2.827791  0.6207560 9.632017       3.941297  7.631716       6.069729  11.09028       5.182499  2.594274  0.9260210 3.061308  0.8269443 -0.4670341     1.241512  
1 1 1 7  7  17  o 1.880350  0.4489768 3.894121       2.267793  5.666167       2.554505  -2.697332      4.926743  2.254279  0.5670956 1.506420  0.6962206 0.7478596      0.8979535 
1 1 1 7  7  18  o 1.782808  0.4757206 3.049455       2.277117  3.782066       2.675440  1.123795       4.337585  1.866092  0.6166330 1.699524  0.7245716 0.1665678      0.9514411 
1 1 1 7  7  19  o 3.830899  0.2620530 15.38540       1.942702  14.85981       3.137127  15.71233       2.474198  3.756870  0.4175187 3.904928  0.3168046 -0.1480582     0.5241059 
1 1 1 7  7  20  o 6.630136  0.2043277 45.12748       2.666197  45.48382       4.161026  44.87928       3.472760  6.636437  0.3134985 6.623836  0.2621411 0.1260138E-01  0.4086555 
1 1 1 7  7  21  o 1.195265  0.3512850 0.4581576      1.453116  -0.9808034     2.248148  1.490718       1.904399  1.061529  0.4829682 1.329001  0.5102415 -0.2674719     0.7025700 
1 1 1 7  7  22  o 1.360763  0.3925878 1.127643       1.655609  1.673356       2.639024  0.7734683      2.126032  1.472974  0.5899222 1.248552  0.5181625 0.2244228      0.7851755 
1 1 1 7  7  23  o 1.949878  0.3602270 4.298576       1.429577  3.594610       1.978091  5.068278       2.068384  1.781902  0.5216885 2.117853  0.4968854 -0.3359509     0.7204540 
1 1 1 7  7  24  o 10.73603  0.1710869 116.2442       3.639095  108.3483       4.770759  127.2313       5.627658  10.31424  0.2312706 11.15783  0.2521842 -0.8435965     0.3421738 
1 1 1 7  7  25  o 2.293049  0.4279237 6.155897       2.011620  7.048725       2.714917  5.069027       2.995446  2.492761  0.5584204 2.093336  0.6485688 0.3994250      0.8558474 
1 1 1 7  7  26  o 1.666753  0.3603990 2.741604       1.619861  5.267988       2.127819  -0.7406851     2.498144  2.175568  0.4995678 1.157938  0.5195977 1.017630       0.7207980 
1 1 1 7  7  27  o 1.872250  0.3947468 3.749547       1.613246  2.634727       2.134101  5.236050       2.464310  1.596093  0.5506924 2.148407  0.5657190 -0.5523136     0.7894936 
1 1 1 7  7  28  o 1.284636  0.3829467 0.4309121      1.712287  1.294452       2.397381  -0.4683339     2.446444  1.394630  0.5609495 1.174642  0.5214674 0.2199882      0.7658933 
1 1 1 7  7  29  o 3.020730  0.3244816 9.695545       1.954587  10.67602       2.890878  8.869890       2.652843  3.161292  0.4572305 2.880168  0.4605362 0.2811239      0.6489633 
1 1 1 7  7  30  o 1.699661  0.4334418 3.042034       1.900578  2.463745       2.805002  3.532864       2.584201  1.617246  0.6196409 1.782075  0.6062443 -0.1648289     0.8668835 
1 1 1 7  7  31  o 2.056145  0.4413487 5.059369       1.970623  5.239460       2.888533  4.902572       2.695258  2.084834  0.6353312 2.027455  0.6127878 0.5737853E-01  0.8826973 
1 1 1 7  7  32  o 1.757113  0.5527205 3.602354       2.166247  0.000000       0.000000  3.602354       2.166247  ?         ?         1.757113  0.5527205 ?              ?         
1 1 1 7  7  33  o 2.699811  0.3743683 8.803552       1.815188  7.372776       3.226111  9.466331       2.195725  2.422726  0.6516111 2.976895  0.3687945 -0.5541694     0.7487366 
1 1 1 7  7  34  o 1.104328  0.3336010 -0.2686292     1.442152  -2.412972      2.142482  1.507886       1.950090  0.8912665 0.4260945 1.317390  0.5134219 -0.4261236     0.6672020 
1 1 1 7  7  35  o 1.157484  0.3665992 -0.7131600     1.794833  0.5555896      2.523306  -2.012472      2.553517  1.283226  0.5500002 1.031743  0.4848502 0.2514827      0.7331984 
1 1 1 7  7  36  o 6.241412  0.1954178 40.20998       2.409664  40.85133       3.717526  39.74526       3.164454  6.268543  0.2965223 6.214282  0.2546114 0.5426073E-01  0.3908356 
1 1 1 7  7  37  o 1.669050  0.4370457 2.530605       2.092555  0.3087518      2.893455  4.966943       3.029896  1.323246  0.5779517 2.014854  0.6557496 -0.6916082     0.8740913 
1 1 1 7  7  38  o 2.146383  0.5284649 4.539011       2.120777  3.717055       2.291709  9.440545       5.596306  1.773216  0.5696883 2.519549  0.8902561 -0.7463329     1.056930  
1 1 1 7  7  39  o 4.899121  0.2381400 24.63271       2.216840  22.64439       2.697455  28.76982       3.890984  4.645305  0.2903421 5.152937  0.3775501 -0.5076323     0.4762799 
1 1 1 7  7  40  o 4.919685  0.2417007 26.30896       2.231638  26.79673       2.747238  25.36268       3.826468  5.052955  0.2718447 4.786416  0.3997216 0.2665391      0.4834014 
1 1 1 7  7  41  o 3.967120  0.2774491 17.51241       2.129027  17.63303       2.708099  17.31722       3.444971  4.038566  0.3352797 3.895674  0.4421534 0.1428916      0.5548983 
1 1 1 7  7  42  o 1.708646  0.4546691 3.758718       2.111743  3.771026       3.050177  3.747387       2.926568  1.710852  0.6483803 1.706439  0.6375726 0.4412532E-02  0.9093382 
1 1 1 7  7  43  o 2.530266  0.3536313 7.693007       1.750005  9.561294       2.542486  6.011014       2.412397  2.886965  0.4403389 2.173567  0.5534638 0.7133980      0.7072627 
1 1 1 7  7  44  o 6.060945  0.1939448 38.86357       2.346465  37.88738       3.205597  39.99037       3.444022  5.987190  0.2677047 6.134699  0.2807002 -0.1475096     0.3878897 
1 1 1 7  7  45  o 1.586893  0.4417131 3.187370       2.082036  2.475487       3.155253  3.736393       2.770928  1.503635  0.6282320 1.670151  0.6211010 -0.1665158     0.8834262 
1 1 1 7  7  46  o 1.352229  0.3969612 0.9732594      1.769414  3.966241       2.987625  -0.6437175     2.195967  1.687229  0.6411512 1.017229  0.4682285 0.6700006      0.7939224 
1 1 1 7  7  47  o 1.684074  0.3137651 2.202544       1.684536  -4.025916      2.432445  7.942569       2.335122  0.8265728 0.4078711 2.541575  0.4769018 -1.715002      0.6275302 
1 1 1 7  7  48  o 1.844708  0.4031704 4.469602       1.706649  2.791507       2.258609  6.702796       2.605529  1.479045  0.5585637 2.210371  0.5815430 -0.7313256     0.8063409 
1 1 1 7  7  49  o 2.101598  0.3543488 5.997192       1.676136  8.990206       2.315681  2.703479       2.429222  2.754335  0.4203701 1.448861  0.5705622 1.305474       0.7086976 
1 1 1 7  7  50  o 1.625076  0.4292383 3.858624       1.940721  5.929644       2.921986  2.223895       2.596025  1.902277  0.6446615 1.347875  0.5669160 0.5544028      0.8584767 
1 1 1 7  7  51  o 0.9305631 0.3190412 -2.342740      1.790564  -0.4324912     2.760030  -3.730994      2.352899  1.068549  0.5027602 0.7925774 0.3929138 0.2759714      0.6380824 
1 1 1 8  0  -59 o 1.937115  0.5531999 4.552444       2.801744  0.8542034      5.033145  6.212955       3.372583  1.428909  0.7278924 2.445321  0.8332425 0.000000       0.000000  
1 1 1 8  0  -58 o 1.281534  0.4504766 0.1460282      2.092757  1.132402       4.741403  -0.9262650E-01 2.332229  1.479524  0.7319126 1.083545  0.5253767 0.000000       0.000000  
1 1 1 8  0  -57 o 1.091225  0.4049918 -1.230310      2.220393  -2.697823      4.219830  -0.6684436     2.611083  1.113947  0.6079721 1.068502  0.5352039 0.000000       0.000000  
1 1 1 8  0  -56 o 1.140890  0.4104067 -1.119516      2.287336  -4.219472      3.939422  0.4570801      2.809409  0.9794071 0.5550126 1.302372  0.6047277 0.000000       0.000000  
1 1 1 8  0  -55 o 2.417001  0.5880897 5.362300       2.627732  8.491641       3.901843  2.764997       3.554714  3.016631  0.9006878 1.817371  0.7564121 0.000000       0.000000  
1 1 1 8  0  -54 o 2.119605  0.5662581 3.861503       2.538279  6.406723       3.756805  1.723701       3.443021  2.617245  0.8820590 1.621964  0.7103273 0.000000       0.000000  
1 1 1 8  0  -53 o 5.208606  0.3789280 29.86996       3.563553  23.56558       5.181359  35.52879       4.908920  4.721876  0.6192653 5.695335  0.4368710 0.000000       0.000000  
1 1 1 8  0  -52 o 3.564883  0.7300853 11.24139       3.678756  0.000000       0.000000  11.24139       3.678756  3.564883  0.7300853 3.564883  0.7300853 0.000000       0.000000  
1 1 1 8  0  -51 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -50 o 1.437143  0.6724239 0.3404129      3.530986  0.000000       0.000000  0.3404129      3.530986  1.437143  0.6724239 1.437143  0.6724239 0.000000       0.000000  
1 1 1 8  0  -49 o 2.249302  0.7072805 4.150624       2.381496  0.000000       0.000000  4.150624       2.381496  2.249302  0.7072805 2.249302  0.7072805 0.000000       0.000000  
1 1 1 8  0  -48 o 2.105208  0.7128203 3.543639       2.459750  0.000000       0.000000  3.543639       2.459750  2.105208  0.7128203 2.105208  0.7128203 0.000000       0.000000  
1 1 1 8  0  -47 o 2.365325  0.7217985 4.474618       2.490416  0.000000       0.000000  4.474618       2.490416  2.365325  0.7217985 2.365325  0.7217985 0.000000       0.000000  
1 1 1 8  0  -46 f 1.595248  0.4897788 0.9800356      1.926686  1.880473       4.107467  0.7260278      2.181578  1.850634  0.7924940 1.339861  0.5757486 0.000000       0.000000  
1 1 1 8  0  -45 o 4.769866  0.3216144 23.59580       3.036099  0.000000       0.000000  23.59580       3.036099  4.769866  0.3216144 4.769866  0.3216144 0.000000       0.000000  
1 1 1 8  0  -44 o 1.808801  0.6531405 2.466056       2.166522  0.000000       0.000000  2.466056       2.166522  1.808801  0.6531405 1.808801  0.6531405 0.000000       0.000000  
1 1 1 8  0  -43 o 2.541418  0.6762347 5.208684       2.362793  0.000000       0.000000  5.208684       2.362793  2.541418  0.6762347 2.541418  0.6762347 0.000000       0.000000  
1 1 1 8  0  -42 o 2.571074  0.6698006 5.295528       2.360734  0.000000       0.000000  5.295528       2.360734  2.571074  0.6698006 2.571074  0.6698006 0.000000       0.000000  
1 1 1 8  0  -41 o 1.645977  0.4899117 0.2931677      1.785969  4.008659       3.780974  -0.7739280     2.026270  2.299070  0.8512198 0.9928838 0.4852616 0.000000       0.000000  
1 1 1 8  0  -40 o 2.104930  0.5384845 2.417800       1.793554  5.549520       3.830622  1.538479       2.029791  2.655114  0.8915555 1.554746  0.6041448 0.000000       0.000000  
1 1 1 8  0  -39 f 5.547464  0.3279603 32.38631       3.576617  33.87021       5.063931  30.90924       5.052289  5.683546  0.4520696 5.411383  0.4752526 0.000000       0.000000  
1 1 1 8  0  -38 o 2.269126  0.5989453 3.805826       2.679096  3.469817       3.815704  4.132529       3.762486  2.197708  0.8387586 2.340544  0.8552343 0.000000       0.000000  
1 1 1 8  0  -37 o 2.479119  0.5898064 4.864793       2.697191  2.030807       3.826949  7.661922       3.801981  1.885577  0.7848226 3.072660  0.8806473 0.000000       0.000000  
1 1 1 8  0  -36 o 0.000000  0.3669779 22.54969       3.222778  21.72025       4.610891  23.34193       4.506300  0.000000  0.5383089 0.000000  0.4989135 0.000000       0.000000  
1 1 1 8  0  -35 o 2.520884  0.6141029 5.031741       2.650651  4.091316       3.769366  5.951710       3.728146  2.316213  0.8526250 2.725555  0.8840362 0.000000       0.000000  
1 1 1 8  0  -34 o 1.294760  0.4459977 -1.235992      2.414002  -2.346805      3.418229  -0.1307689     3.409617  1.143404  0.5901265 1.446116  0.6688845 0.000000       0.000000  
1 1 1 8  0  -33 o 10.49760  0.3773653 112.4461       7.899633  112.4461       7.899633  0.000000       0.000000  10.49760  0.3773653 10.49760  0.3773653 0.000000       0.000000  
1 1 1 8  0  -32 o 10.92638  0.2660367 121.3441       5.797188  118.9212       8.190557  123.7765       8.206390  10.81506  0.3797258 11.03769  0.3727070 0.000000       0.000000  
1 1 1 8  0  -31 f 9.155266  0.2730118 85.27690       4.976109  84.46498       7.133142  86.04660       6.945184  9.109735  0.3931782 9.200796  0.3788835 0.000000       0.000000  
1 1 1 8  0  -30 o 1.504353  0.6773573 0.1279580      3.307297  0.1279580      3.307297  0.000000       0.000000  1.504353  0.6773573 1.504353  0.6773573 0.000000       0.000000  
1 1 1 8  0  -29 o 2.305177  0.4457288 3.923875       2.352967  -2.191273      3.419594  9.422547       3.242649  1.186275  0.6023812 3.424079  0.6571404 0.000000       0.000000  
1 1 1 8  0  -28 o 7.428703  0.2808333 56.34529       4.143862  54.56075       5.837719  58.15771       5.883156  7.307201  0.4022357 7.550206  0.3920151 0.000000       0.000000  
1 1 1 8  0  -27 o 8.026256  0.2750047 65.74972       4.388905  64.53018       6.259266  66.92924       6.155727  7.949625  0.3959233 8.102886  0.3817790 0.000000       0.000000  
1 1 1 8  0  -26 o 3.311520  0.8080962 8.728090       3.663914  8.728090       3.663914  0.000000       0.000000  3.311520  0.8080962 3.311520  0.8080962 0.000000       0.000000  
1 1 1 8  0  -25 o 6.792261  0.2789947 47.45546       3.751537  48.92830       5.533589  46.20271       5.103429  6.885048  0.4050649 6.699473  0.3837637 0.000000       0.000000  
1 1 1 8  0  -24 o 16.50022  0.2852533 279.6322       9.395984  291.8886       13.39379  267.7558       13.18454  16.86297  0.3976355 16.13747  0.4091011 0.000000       0.000000  
1 1 1 8  0  -23 o 1.357612  0.4423587 -0.1213147     2.068976  0.4195410      3.145436  -0.5337821     2.746850  1.485229  0.6646823 1.229996  0.5838854 0.000000       0.000000  
1 1 1 8  0  -22 o 2.503235  0.8627003 4.830165       3.637791  4.830165       3.637791  0.000000       0.000000  2.503235  0.8627003 2.503235  0.8627003 0.000000       0.000000  
1 1 1 8  0  -21 o 2.954076  0.8292236 6.868818       3.412433  6.868818       3.412433  0.000000       0.000000  2.954076  0.8292236 2.954076  0.8292236 0.000000       0.000000  
1 1 1 8  0  -20 o 2.286786  0.8041110 3.824792       3.207411  3.824792       3.207411  0.000000       0.000000  2.286786  0.8041110 2.286786  0.8041110 0.000000       0.000000  
1 1 1 8  0  -19 o 5.500516  0.4364052 31.26734       4.731392  31.26734       4.731392  0.000000       0.000000  5.500516  0.4364052 5.500516  0.4364052 0.000000       0.000000  
1 1 1 8  0  -18 o 1.772119  0.7175764 1.655653       3.052186  1.655653       3.052186  0.000000       0.000000  1.772119  0.7175764 1.772119  0.7175764 0.000000       0.000000  
1 1 1 8  0  -17 f 12.70793  0.3904784 163.3192       9.903130  163.3192       9.903130  0.000000       0.000000  12.70793  0.3904784 12.70793  0.3904784 0.000000       0.000000  
1 1 1 8  0  -16 o 21.47207  0.3154177 466.1104       13.52166  489.1866       19.19429  443.3761       19.05154  22.00527  0.4365169 20.93886  0.4554189 0.000000       0.000000  
1 1 1 8  0  -15 o 6.876621  0.2833533 47.84928       3.857123  51.73876       5.697097  44.55764       5.240993  7.135541  0.4021264 6.617700  0.3993127 0.000000       0.000000  
1 1 1 8  0  -14 f 1.082153  0.5557290 -2.249065      2.993523  -2.249065      2.993523  0.000000       0.000000  1.082153  0.5557290 1.082153  0.5557290 0.000000       0.000000  
1 1 1 8  0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  3   o 3.249010  0.5654541 8.441257       2.735842  0.000000       0.000000  8.441257       2.735842  3.249010  0.5654541 3.249010  0.5654541 0.000000       0.000000  
1 1 1 8  0  4   o 12.87823  0.2707882 166.8952       6.958504  163.4803       9.886341  170.2478       9.795905  12.74614  0.3886349 13.01031  0.3771842 0.000000       0.000000  
1 1 1 8  0  5   o 1.816812  0.6708145 2.154321       2.340752  2.154321       2.340752  0.000000       0.000000  1.816812  0.6708145 1.816812  0.6708145 0.000000       0.000000  
1 1 1 8  0  6   o 1.483515  0.4402195 0.8716201      1.700169  0.3116570      2.803619  1.197317       2.138188  1.450813  0.6382363 1.516216  0.6064875 0.000000       0.000000  
1 1 1 8  0  7   o 6.315186  0.2769475 40.24433       3.456406  44.08563       5.126676  37.04324       4.679997  6.592842  0.3919787 6.037530  0.3913468 0.000000       0.000000  
1 1 1 8  0  8   o 0.000000  0.4406178 15.23428       3.250120  0.000000       0.000000  15.23428       3.250120  0.000000  0.4406178 0.000000  0.4406178 0.000000       0.000000  
1 1 1 8  0  9   o 8.749280  0.2634984 77.23413       4.583547  77.33009       6.686056  77.14906       6.295763  8.752091  0.3836465 8.746469  0.3613046 0.000000       0.000000  
1 1 1 8  0  10  o 3.780216  0.3909671 11.60707       2.312953  12.10455       3.574598  11.24879       3.033598  3.860702  0.5958014 3.699730  0.5064009 0.000000       0.000000  
1 1 1 8  0  11  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  12  o 1.516271  0.6628757 0.4414982      2.988454  0.4414982      2.988454  0.000000       0.000000  1.516271  0.6628757 1.516271  0.6628757 0.000000       0.000000  
1 1 1 8  0  13  o 3.203119  0.7901781 7.923582       3.464290  7.923582       3.464290  0.000000       0.000000  3.203119  0.7901781 3.203119  0.7901781 0.000000       0.000000  
1 1 1 8  0  14  o 2.054670  0.7719118 2.720669       3.165895  2.720669       3.165895  0.000000       0.000000  2.054670  0.7719118 2.054670  0.7719118 0.000000       0.000000  
1 1 1 8  0  15  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  0  16  o 1.126182  0.3906384 -1.142201      1.794488  -1.148430      3.009969  -1.138766      2.235148  1.234044  0.5976543 1.018320  0.5031927 0.000000       0.000000  
1 1 1 8  0  17  o 7.074569  0.2671220 50.51731       3.741091  56.36605       5.553825  45.65907       5.061749  7.450801  0.3748649 6.698337  0.3806481 0.000000       0.000000  
1 1 1 8  0  18  o 2.393391  0.5567549 4.029479       2.092550  5.572800       3.347131  3.039248       2.681097  2.714092  0.8379191 2.072689  0.7333456 0.000000       0.000000  
1 1 1 8  0  19  o 2.948894  0.5562399 6.849920       2.450408  9.486866       3.542626  4.430999       3.393014  3.447693  0.7344584 2.450095  0.8355730 0.000000       0.000000  
1 1 1 8  0  20  o 3.803830  0.4418531 11.96296       2.538577  12.62267       3.499147  11.22992       3.688515  3.896263  0.5657324 3.711397  0.6788839 0.000000       0.000000  
1 1 1 8  0  21  o 4.412455  0.2630843 18.02739       1.955697  24.56898       4.229424  16.24829       2.205665  4.841486  0.4454594 3.983422  0.2800344 0.000000       0.000000  
1 1 1 8  0  22  o 2.738124  0.4688602 5.520758       1.386649  6.874231       3.578683  5.281654       1.504152  2.941848  0.8585896 2.534400  0.3770191 0.000000       0.000000  
1 1 1 8  0  23  o 3.000921  0.4493397 8.335410       1.504676  8.128509       3.699692  8.376415       1.647046  3.172723  0.8475844 2.829120  0.2987063 0.000000       0.000000  
1 1 1 8  0  24  o 2.126447  0.5021222 2.842549       1.305431  4.473411       3.570724  2.590942       1.402521  2.411298  0.8482887 1.841596  0.5375062 0.000000       0.000000  
1 1 1 8  0  25  o 6.538099  0.1906483 43.06840       2.434975  44.94759       3.875773  41.84299       3.129759  6.647077  0.2928330 6.429121  0.2442047 0.000000       0.000000  
1 1 1 8  0  26  o 1.848779  0.3705162 2.603212       1.054274  1.586096       1.448347  3.749532       1.537589  1.506968  0.5371618 2.190590  0.5104764 0.000000       0.000000  
1 1 1 8  0  27  o 4.560569  0.1883301 21.13581       1.704106  20.63507       2.395046  21.64922       2.425175  4.504864  0.2680006 4.616274  0.2646670 0.000000       0.000000  
1 1 1 8  0  28  o 3.581196  0.2068014 13.14562       1.457034  12.43520       2.020103  13.91595       2.103543  3.477623  0.2953440 3.684770  0.2895499 0.000000       0.000000  
1 1 1 8  0  29  o 4.690049  0.3414922 23.32619       2.137577  15.56958       4.365812  25.77195       2.451526  4.332234  0.6378623 5.047864  0.2441298 0.000000       0.000000  
1 1 1 8  0  30  o 1.193169  0.3874892 -0.7914692     1.155673  1.718319       2.788055  -1.312158      1.269907  1.742799  0.6945716 0.6435394 0.3437469 0.000000       0.000000  
1 1 1 8  0  31  o 0.8398091 0.3239116 -2.068235      1.144846  -1.398034      2.909175  -2.191045      1.245329  1.160715  0.5737920 0.5189034 0.3007285 0.000000       0.000000  
1 1 1 8  0  32  o 13.79926  0.1759165 191.6471       4.851044  195.1847       6.903167  188.1957       6.818440  13.92544  0.2480392 13.67308  0.2495255 0.000000       0.000000  
1 1 1 8  0  33  o 4.161989  0.2097464 17.75082       1.724965  18.03487       2.478645  17.48405       2.402092  4.193914  0.2989965 4.130064  0.2942367 0.000000       0.000000  
1 1 1 8  0  34  o 2.077910  0.4964989 3.138981       1.618125  2.872305       1.988728  3.661341       2.783357  1.954806  0.6444294 2.201015  0.7554834 0.000000       0.000000  
1 1 1 8  0  35  o 2.305803  0.4631421 4.598251       1.632079  5.343957       1.985685  3.045540       2.865311  2.579577  0.5504460 2.032028  0.7449911 0.000000       0.000000  
1 1 1 8  0  36  o 5.616632  0.2750127 34.96050       2.830772  42.46169       3.708134  24.48307       4.382462  6.446303  0.2889386 4.786961  0.4680197 0.000000       0.000000  
1 1 1 8  0  37  o 2.643188  0.5311232 5.533206       1.909348  5.473118       2.307621  5.663633       3.399845  2.620174  0.6433716 2.666202  0.8452457 0.000000       0.000000  
1 1 1 8  0  38  o 1.244530  0.4388397 8.657395       1.737597  10.39248       2.094872  4.831460       3.110756  0.000000  0.3438663 2.489061  0.8075129 0.000000       0.000000  
1 1 1 8  0  39  o 3.984852  0.2086323 16.33252       1.639870  16.49612       2.381588  16.18502       2.261334  4.001625  0.3015133 3.968080  0.2884432 0.000000       0.000000  
1 1 1 8  0  40  o 2.095146  0.4231762 3.395836       1.271708  4.034417       1.822039  2.789265       1.775785  2.270782  0.5857295 1.919510  0.6109282 0.000000       0.000000  
1 1 1 8  0  41  o 1.335555  0.4252064 0.2661991      1.567487  0.1377356      1.782547  0.7043059      3.291858  1.114059  0.4994845 1.557052  0.6882710 0.000000       0.000000  
1 1 1 8  0  42  o 2.410956  0.4695084 4.666424       1.564041  4.791533       1.992448  4.465558       2.524621  2.448404  0.5942519 2.373508  0.7270607 0.000000       0.000000  
1 1 1 8  0  43  o 1.232201  0.3864055 0.2794165E-01  1.435624  -0.9337919     1.830040  1.566842       2.314933  0.8936283 0.4478139 1.570773  0.6298410 0.000000       0.000000  
1 1 1 8  0  44  o 3.037243  0.3993605 7.466541       1.731429  6.686792       2.198394  8.740362       2.809842  2.844378  0.5318156 3.230109  0.5959258 0.000000       0.000000  
1 1 1 8  0  45  o 8.650390  0.2095779 76.32713       3.455508  75.64759       4.291393  77.58018       5.827377  8.625072  0.2492452 8.675707  0.3369992 0.000000       0.000000  
1 1 1 8  0  46  f 0.9245121 0.2876596 9.865090       1.644068  10.22807       2.369388  9.528055       2.283138  0.000000  0.4054845 1.849024  0.4081353 0.000000       0.000000  
1 1 1 8  0  47  o 1.519436  0.4829611 10.10583       1.950053  10.91610       2.258072  7.728683       3.867687  0.000000  0.3656085 3.038871  0.8940559 0.000000       0.000000  
1 1 1 8  0  48  o 1.405893  0.4215662 1.051821       1.724819  2.412249       1.984486  -3.150155      3.487683  1.775342  0.6300433 1.036444  0.5602835 0.000000       0.000000  
1 1 1 8  0  49  o 4.573441  0.3466878 21.47533       2.394410  22.93253       2.837109  17.86805       4.463820  4.688607  0.3055295 4.458274  0.6224319 0.000000       0.000000  
1 1 1 8  0  50  o 2.341626  0.5250352 3.520246       1.945838  1.506638       2.284544  8.841157       3.713685  1.509492  0.6163980 3.173761  0.8501184 0.000000       0.000000  
1 1 1 8  0  51  o 2.141078  0.4795882 4.678890       1.916930  5.752783       2.217990  1.508937       3.810708  2.625748  0.6146340 1.656408  0.7363726 0.000000       0.000000  
1 1 1 8  0  52  o 5.979100  0.2616203 37.75768       2.802033  37.39972       3.324141  38.63638       5.208087  6.007679  0.2780138 5.950522  0.4432707 0.000000       0.000000  
1 1 1 8  0  53  o 1.757140  0.5064589 2.244094       1.997740  1.942639       2.356132  3.015119       3.768096  1.610676  0.6400216 1.903604  0.7850955 0.000000       0.000000  
1 1 1 8  0  54  o 0.6823862 0.3223920 -6.421364      2.361450  -5.271385      3.158046  -7.879877      3.556547  0.7502841 0.4615899 0.6144884 0.4502014 0.000000       0.000000  
1 1 1 8  0  55  o 1.831823  0.5437253 2.217711       2.622304  5.332594       4.118423  0.9380676E-01  3.400772  2.328673  0.8783003 1.334973  0.6411999 0.000000       0.000000  
1 1 1 8  0  56  o 1.108665  0.5745899 -1.431787      3.275854  0.000000       0.000000  -1.431787      3.275854  1.108665  0.5745899 1.108665  0.5745899 0.000000       0.000000  
1 1 1 8  0  57  o 1.341115  0.4586928 -1.842655      1.858133  -3.829848      2.117476  4.811848       3.874861  0.5144329 0.3733707 2.167796  0.8379681 0.000000       0.000000  
1 1 1 8  0  58  o 1.884247  0.5106148 3.521173       1.983381  3.699794       2.389493  3.125505       3.556360  2.000421  0.6965387 1.768073  0.7468224 0.000000       0.000000  
1 1 1 8  0  59  o 1.617649  0.4875607 2.506075       2.055853  2.684059       2.379329  1.981737       4.083850  1.699358  0.6567403 1.535941  0.7208009 0.000000       0.000000  
1 1 1 8  1  -58 o 1.177917  0.3692021 -0.1874789     1.891440  -3.372867      2.533425  3.824171       2.843075  0.8431298 0.4160803 1.512703  0.6100147 -0.6695737     0.7384042 
1 1 1 8  1  -57 o 1.165754  0.3857034 0.1217100      2.101883  0.2435168      2.496639  -0.1747325     3.894847  1.105246  0.5052156 1.226262  0.5829456 -0.1210155     0.7714067 
1 1 1 8  1  -56 o 1.779259  0.5299215 3.487444       2.578820  1.498021       2.859828  12.14430       5.965631  1.311173  0.5735799 2.247345  0.8912200 -0.9361720     1.059843  
1 1 1 8  1  -55 o 1.455802  0.4595227 2.001499       2.606605  2.721208       2.915569  -0.8645859     5.818210  1.486685  0.6108909 1.424919  0.6866272 0.6176567E-01  0.9190454 
1 1 1 8  1  -54 o 2.465188  0.6327559 8.593563       3.135493  8.593563       3.135493  0.000000       0.000000  2.465188  0.6327559 ?         ?         ?              ?         
1 1 1 8  1  -53 o 3.593311  0.3432488 14.25472       2.466799  14.25472       2.466799  0.000000       0.000000  3.593311  0.3432488 ?         ?         ?              ?         
1 1 1 8  1  -52 o 4.164305  0.3123845 18.73970       2.601729  18.73970       2.601729  0.000000       0.000000  4.164305  0.3123845 ?         ?         ?              ?         
1 1 1 8  1  -51 o 3.373294  0.4728957 16.71801       2.750000  18.42644       3.240969  12.32550       5.196753  4.049883  0.4001312 2.696704  0.8569809 1.353179       0.9457914 
1 1 1 8  1  -50 o 1.633015  0.4319541 3.194780       1.994388  1.623590       2.887955  4.627275       2.757545  1.406399  0.5950740 1.859630  0.6262782 -0.4532309     0.8639082 
1 1 1 8  1  -49 o 2.761249  0.4080266 9.640279       2.178673  9.815539       3.013617  9.448389       3.153348  2.809642  0.5559833 2.712857  0.5973486 0.9678507E-01  0.8160532 
1 1 1 8  1  -48 o 3.105565  0.3794434 12.10414       2.179975  16.76025       3.024005  7.066449       3.145481  3.906538  0.3870441 2.304591  0.6527679 1.601947       0.7588868 
1 1 1 8  1  -47 o 1.851297  0.4134375 4.207893       1.704965  4.447986       2.171060  3.821572       2.753956  1.923053  0.5414823 1.779541  0.6249154 0.1435118      0.8268750 
1 1 1 8  1  -46 o 1.381513  0.4302979 -0.5268548     2.033809  -1.684600      2.352457  2.899456       4.046957  1.007690  0.4709165 1.755335  0.7203214 -0.7476454     0.8605959 
1 1 1 8  1  -45 o 1.255076  0.4106787 -1.128620      2.018148  -1.364023      2.295324  -0.3266928     4.236487  1.025087  0.4742731 1.485065  0.6705915 -0.4599781     0.8213573 
1 1 1 8  1  -44 o 4.090961  0.3390660 17.34594       2.401722  16.20168       2.746117  21.06888       4.953368  3.914496  0.3507625 4.267427  0.5803694 -0.3529308     0.6781320 
1 1 1 8  1  -43 o 1.364457  0.4134735 0.9536052      1.921145  1.771396       2.164305  -2.084701      4.171700  1.393683  0.5415148 1.335230  0.6249825 0.5845237E-01  0.8269470 
1 1 1 8  1  -42 o 1.156784  0.5018268 0.1987351      2.150525  0.1987351      2.150525  0.000000       0.000000  1.156784  0.5018268 ?         ?         ?              ?         
1 1 1 8  1  -41 o 1.943519  0.6020231 4.468623       2.581082  4.468623       2.581082  0.000000       0.000000  1.943519  0.6020231 ?         ?         ?              ?         
1 1 1 8  1  -40 o 1.653846  0.4704507 2.081821       2.121710  1.795053       2.445259  2.955464       4.268021  1.468786  0.5742312 1.838907  0.7453549 -0.3701205     0.9409014 
1 1 1 8  1  -39 o 1.639161  0.4063207 2.553229       1.815562  4.322932       2.418954  0.2701609      2.747495  1.953678  0.5782959 1.324645  0.5709291 0.6290331      0.8126414 
1 1 1 8  1  -38 o 1.530886  0.4512369 0.5756285      2.196547  3.158322       3.871832  -0.6500946     2.667327  1.853358  0.7231286 1.208414  0.5399483 0.6449441      0.9024739 
1 1 1 8  1  -37 o 1.967453  0.6396369 4.369547       2.883116  0.000000       0.000000  4.369547       2.883116  ?         ?         1.967453  0.6396369 ?              ?         
1 1 1 8  1  -36 o 6.633828  0.2105355 45.35196       2.793100  44.81886       3.955486  45.88213       3.944616  6.593480  0.2999544 6.674177  0.2955133 -0.8069658E-01 0.4210710 
1 1 1 8  1  -35 o 1.819933  0.4695702 3.644472       2.215327  2.302728       3.941432  4.264093       2.678441  1.720786  0.7090546 1.919080  0.6158136 -0.1982942     0.9391405 
1 1 1 8  1  -34 o 1.238694  0.3654843 0.6371514      1.467016  0.3812775      1.858599  1.060015       2.389312  1.131297  0.4779578 1.346092  0.5530564 -0.2147945     0.7309686 
1 1 1 8  1  -33 f 4.862824  0.2177177 24.94160       2.005320  26.45214       2.515186  22.30612       3.322249  5.094894  0.2468340 4.630754  0.3587157 0.4641395      0.4354354 
1 1 1 8  1  -32 o 8.121488  0.1752124 66.82527       2.753017  66.32211       3.473497  67.67537       4.514842  8.096238  0.2145130 8.146737  0.2770951 -0.5049896E-01 0.3504248 
1 1 1 8  1  -31 o 4.366056  0.2173767 19.26362       1.809707  18.90271       2.235105  19.95056       3.083610  4.318954  0.2587553 4.413158  0.3493654 -0.9420395E-01 0.4347534 
1 1 1 8  1  -30 o 1.660804  0.3721867 2.633090       1.388511  1.769424       1.775203  3.994166       2.228518  1.396871  0.5005630 1.924737  0.5509340 -0.5278661     0.7443733 
1 1 1 8  1  -29 o 6.128931  0.1943936 39.02680       2.265247  41.77546       2.858088  34.38314       3.714887  6.439231  0.2219277 5.818631  0.3192235 0.6206007      0.3887873 
1 1 1 8  1  -28 o 11.38145  0.1708668 130.7636       3.773167  131.0801       4.791647  130.2471       6.121468  11.41162  0.2099460 11.35128  0.2696379 0.6034184E-01  0.3417337 
1 1 1 8  1  -27 f 4.971236  0.2939015 26.57082       2.479439  27.81055       2.877579  22.99748       4.885413  5.243360  0.2744022 4.699112  0.5198230 0.5442476      0.5878031 
1 1 1 8  1  -26 o 1.961091  0.3550063 3.180701       1.462884  1.203039       1.765980  7.505268       2.611445  1.279414  0.4913141 2.642768  0.5125704 -1.363354      0.7100126 
1 1 1 8  1  -25 o 7.921113  0.2332362 64.77082       3.027971  65.37011       3.426658  62.63564       6.468010  8.051446  0.2127977 7.790779  0.4151067 0.2606668      0.4664724 
1 1 1 8  1  -24 o 9.321598  0.1721200 88.70940       3.103446  90.80015       3.946376  85.32079       5.024095  9.483063  0.2080750 9.160132  0.2742370 0.3229303      0.3442400 
1 1 1 8  1  -23 o 2.561853  0.3515267 6.104082       1.493521  5.291564       1.673057  9.292045       3.313987  2.257413  0.3705695 2.866294  0.5974633 -0.6088805     0.7030534 
1 1 1 8  1  -22 o 1.714322  0.4267739 2.309136       1.465290  1.747316       1.611556  4.989508       3.520014  1.343064  0.4773936 2.085580  0.7075588 -0.7425164     0.8535479 
1 1 1 8  1  -21 o 3.036695  0.3702632 10.07563       1.688681  10.03025       1.872157  10.27370       3.911326  3.122741  0.2997617 2.950649  0.6771426 0.1720915      0.7405263 
1 1 1 8  1  -20 o 11.36321  0.2607586 134.8246       5.825624  137.7837       7.631683  130.6927       9.018158  11.55618  0.3301993 11.17024  0.4036690 0.3859367      0.5215173 
1 1 1 8  1  -19 o 8.387464  0.2211884 69.88570       3.079057  68.22399       3.473486  75.98122       6.652630  8.214967  0.2114121 8.559960  0.3885900 -0.3449936     0.4423768 
1 1 1 8  1  -18 o 2.293973  0.3910107 5.119476       1.405420  4.847247       1.529318  6.598291       3.564408  2.174059  0.3517196 2.413888  0.6984632 -0.2398291     0.7820214 
1 1 1 8  1  -17 o 4.605775  0.2215883 22.40128       1.957332  25.82600       2.571805  17.68678       3.017472  5.053466  0.2544595 4.158084  0.3628440 0.8953819      0.4431765 
1 1 1 8  1  -16 o 7.895713  0.1833792 62.75003       2.880899  60.96531       3.859418  64.99586       4.329375  7.772610  0.2482704 8.018817  0.2699510 -0.2462072     0.3667584 
1 1 1 8  1  -15 o 6.024646  0.1884041 36.14153       2.084358  37.83133       3.831435  35.43121       2.484113  6.113165  0.3133757 5.936128  0.2092368 0.1770372      0.3768082 
1 1 1 8  1  -14 o 1.911240  0.2693191 3.584757       0.9997250 5.246172       1.601189  2.523297       1.279839  2.275427  0.3518436 1.547053  0.4078446 0.7283745      0.5386382 
1 1 1 8  1  -13 o 2.308129  0.3495016 5.389430       1.613390  0.000000       0.000000  5.389430       1.613390  ?         ?         2.308129  0.3495016 ?              ?         
1 1 1 8  1  -12 o 8.089312  0.2973500 65.93663       4.810714  0.000000       0.000000  65.93663       4.810714  ?         ?         8.089312  0.2973500 ?              ?         
1 1 1 8  1  -11 o 4.798911  0.2969011 23.18832       2.849604  0.000000       0.000000  23.18832       2.849604  ?         ?         4.798911  0.2969011 ?              ?         
1 1 1 8  1  -10 o 1.040280  0.2762471 0.7649479      0.7897283 1.141489       1.139182  0.4165574      1.095772  1.136846  0.4016653 0.9437146 0.3793610 0.1931316      0.5524942 
1 1 1 8  1  -9  o 3.671639  0.2173939 13.61065       1.591012  12.67106       2.287982  14.49039       2.213908  3.547384  0.3224886 3.795894  0.2916188 -0.2485104     0.4347878 
1 1 1 8  1  -8  o 4.147377  0.2117995 17.38178       1.747892  15.70539       2.507191  18.96699       2.438045  3.950445  0.3173302 4.344308  0.2806022 -0.3938632     0.4235989 
1 1 1 8  1  -7  o 9.615830  0.2147656 93.02036       4.128230  90.43550       5.870640  95.54885       5.806289  9.482597  0.3095481 9.749063  0.2977870 -0.2664661     0.4295313 
1 1 1 8  1  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  1  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  1  -4  o 7.731155  0.2909869 60.04680       4.499330  0.000000       0.000000  60.04680       4.499330  ?         ?         7.731155  0.2909869 ?              ?         
1 1 1 8  1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  1  2   o 2.590012  0.5185565 7.037873       2.592437  0.000000       0.000000  7.037873       2.592437  ?         ?         2.590012  0.5185565 ?              ?         
1 1 1 8  1  3   o 4.127666  0.2946726 17.35724       2.404723  14.54877       3.433188  20.06214       3.369296  3.793384  0.4525232 4.461949  0.3775587 -0.6685658     0.5893453 
1 1 1 8  1  4   o 20.05391  0.3045640 406.2852       12.21340  402.1248       17.37113  410.3523       17.17526  19.95019  0.4353625 20.15763  0.4260238 -0.2074356     0.6091279 
1 1 1 8  1  5   f 7.393491  0.2287461 55.84993       3.195088  57.76918       3.958486  52.26216       5.412213  7.586154  0.2609020 7.200828  0.3758049 0.3853259      0.4574923 
1 1 1 8  1  6   o 2.874997  0.2860817 8.614130       1.557822  6.404588       2.212854  10.78512       2.193461  2.476513  0.4638131 3.273482  0.3350349 -0.7969685     0.5721634 
1 1 1 8  1  7   o 5.230413  0.2618460 27.11292       2.525796  28.79586       4.623662  26.39708       3.015498  5.336279  0.4332291 5.124547  0.2942210 0.2117329      0.5236921 
1 1 1 8  1  8   o 3.934843  0.2890570 15.56906       2.101931  15.85055       3.794091  15.44441       2.524794  3.952590  0.4799500 3.917095  0.3222789 0.3549552E-01  0.5781139 
1 1 1 8  1  9   o 5.336199  0.2504699 27.98818       2.527054  30.92025       4.449392  26.59200       3.070317  5.530891  0.4022311 5.141508  0.2985814 0.3893833      0.5009398 
1 1 1 8  1  10  o 1.235588  0.3842428 -0.6054270     1.630582  0.2154702      3.158304  -0.9037558     1.903957  1.465407  0.6212977 1.005770  0.4522822 0.4596362      0.7684856 
1 1 1 8  1  11  o 1.670172  0.4613032 1.835866       2.231932  2.198893       3.007102  1.390566       3.330466  1.698548  0.6437693 1.641797  0.6608810 0.5675077E-01  0.9226064 
1 1 1 8  1  12  o 7.579001  0.2798965 58.24516       4.237967  58.83895       5.874904  57.60092       6.119347  7.621927  0.3853949 7.536076  0.4060035 0.8585167E-01  0.5597929 
1 1 1 8  1  13  o 4.708136  0.2804785 22.12001       2.429304  21.55087       2.896080  23.47121       4.462339  4.620736  0.3133787 4.795536  0.4652597 -0.1748004     0.5609570 
1 1 1 8  1  14  o 1.264309  0.3891803 -0.2591676     1.570263  -0.4861112     1.791025  0.4949381      3.264816  1.018860  0.4495378 1.509757  0.6354220 -0.4908972     0.7783607 
1 1 1 8  1  15  o 3.485926  0.2475437 12.34063       1.722087  12.30637       2.517333  12.37076       2.360977  3.479593  0.3617282 3.492260  0.3380300 -0.1266742E-01 0.4950874 
1 1 1 8  1  16  o 2.151043  0.3754596 5.071576       1.611371  4.246301       2.418994  5.729896       2.160497  1.987854  0.5754563 2.314232  0.4824206 -0.3263776     0.7509192 
1 1 1 8  1  17  o 9.010478  0.2377136 82.57227       3.985793  82.19678       4.821963  83.38224       7.082046  9.010143  0.2675852 9.010813  0.3929749 -0.6694794E-03 0.4754273 
1 1 1 8  1  18  o 1.802718  0.3938942 3.453629       1.635718  4.686725       2.238918  2.041999       2.395522  2.066184  0.5369036 1.539252  0.5764937 0.5269322      0.7877883 
1 1 1 8  1  19  o 4.299320  0.2400322 18.99745       2.062782  19.23673       2.974820  18.77585       2.862830  4.323793  0.3440058 4.274847  0.3348460 0.4894638E-01  0.4800644 
1 1 1 8  1  20  o 7.034273  0.1726280 49.75171       2.327579  52.39867       3.936711  48.32909       2.886065  7.160367  0.2748959 6.908179  0.2088875 0.2521877      0.3452561 
1 1 1 8  1  21  o 5.904764  0.1782642 35.92436       2.009523  34.32752       3.344159  36.82683       2.514040  5.782572  0.2891585 6.026955  0.2085663 -0.2443829     0.3565285 
1 1 1 8  1  22  o 1.642877  0.3667274 1.932615       1.977142  -6.093505      3.459261  5.826533       2.409483  1.014633  0.4978399 2.271121  0.5386200 -1.256487      0.7334549 
1 1 1 8  1  23  o 4.728279  0.2323820 23.02132       2.194267  23.22095       3.196653  22.84345       3.017422  4.744123  0.3369067 4.712435  0.3201552 0.3168726E-01  0.4647639 
1 1 1 8  1  24  o 7.500690  0.1724496 56.41659       2.479597  59.08524       4.188808  54.97700       3.076540  7.622544  0.2747644 7.378837  0.2084706 0.2437072      0.3448992 
1 1 1 8  1  25  o 1.501354  0.3703702 1.561011       1.283906  0.7522877      1.501989  3.755234       2.474043  1.125601  0.4469307 1.877108  0.5907193 -0.7515076     0.7407404 
1 1 1 8  1  26  o 1.327943  0.3050393 1.447138       1.006588  2.950096       1.536094  0.3160716      1.332565  1.662105  0.4507262 0.9937809 0.4111468 0.6683245      0.6100785 
1 1 1 8  1  27  o 3.788909  0.2144504 14.52109       1.506585  14.65862       2.696243  14.45866       1.816647  3.792053  0.3555123 3.785766  0.2399313 0.6287575E-02  0.4289009 
1 1 1 8  1  28  o 4.248018  0.1507876 18.02508       1.260589  18.94948       1.988110  17.40355       1.630184  4.336159  0.2292478 4.159877  0.1959414 0.1762819      0.3015752 
1 1 1 8  1  29  o 2.234965  0.3076271 4.808096       1.072855  5.988384       2.528826  4.549029       1.184762  2.349681  0.5481585 2.120250  0.2793920 0.2294312      0.6152541 
1 1 1 8  1  30  o 1.316558  0.3597553 1.039573       1.170792  2.014494       2.436979  0.7470283      1.334944  1.551281  0.5813701 1.081835  0.4239154 0.4694455      0.7195106 
1 1 1 8  1  31  o 1.813788  0.3591265 3.513195       1.251943  3.466940       2.443873  3.529652       1.457749  1.813315  0.5888698 1.814261  0.4112416 -0.9461641E-03 0.7182530 
1 1 1 8  1  32  o 2.658793  0.2378136 7.426624       1.235957  8.460291       1.668367  6.169303       1.840028  2.877838  0.2898647 2.439749  0.3770936 0.4380889      0.4756272 
1 1 1 8  1  33  o 4.845057  0.1742062 24.14820       1.639189  22.89890       2.614770  24.95705       2.103945  4.729143  0.2764529 4.960972  0.2120496 -0.2318296     0.3484125 
1 1 1 8  1  34  o 1.521899  0.3039789 2.655149       1.007895  1.508585       1.644335  3.345167       1.275620  1.289030  0.4786389 1.754769  0.3748567 -0.4657387     0.6079578 
1 1 1 8  1  35  o 1.396323  0.3410314 2.170964       1.157153  -1.881940      3.209198  2.776643       1.240608  1.202279  0.5578526 1.590368  0.3924413 -0.3880893     0.6820629 
1 1 1 8  1  36  o 9.742897  0.1669749 96.73225       3.253362  97.60850       4.637852  95.88335       4.564911  9.785683  0.2369713 9.700110  0.2353020 0.8557224E-01  0.3339497 
1 1 1 8  1  37  o 1.786604  0.3592080 3.587948       1.284657  3.764679       1.524251  3.154564       2.386912  1.856572  0.4202864 1.716637  0.5826498 0.1399353      0.7184159 
1 1 1 8  1  38  o 1.833080  0.2905464 3.722937       1.124309  1.594860       1.614782  5.725272       1.566349  1.312031  0.4764367 2.354129  0.3326813 -1.042098      0.5810927 
1 1 1 8  1  39  o 3.810410  0.1906429 14.83276       1.449618  13.52139       2.016368  16.23561       2.085519  3.633782  0.2774475 3.987038  0.2615374 -0.3532553     0.3812859 
1 1 1 8  1  40  o 9.226399  0.1445736 86.37249       2.667155  85.38592       3.723959  87.41158       3.821798  9.173295  0.2029783 9.279504  0.2059268 -0.1062088     0.2891471 
1 1 1 8  1  41  f 1.424318  0.3683911 1.991332       1.371152  1.642668       1.879719  2.387820       2.004491  1.342826  0.5089738 1.505809  0.5327230 -0.1629831     0.7367823 
1 1 1 8  1  42  o 1.302966  0.3397185 1.656302       1.157875  1.526635       1.821797  1.744178       1.499750  1.302043  0.4992523 1.303889  0.4608489 -0.1845479E-02 0.6794370 
1 1 1 8  1  43  o 2.595779  0.2562155 7.183222       1.295806  7.160745       2.071550  7.197670       1.660854  2.573767  0.4024355 2.617791  0.3172244 -0.4402423E-01 0.5124310 
1 1 1 8  1  44  o 6.602625  0.1657390 45.37616       2.117587  41.79830       3.376384  47.69602       2.718766  6.361637  0.2653707 6.843612  0.1986353 -0.4819751     0.3314779 
1 1 1 8  1  45  o 5.074216  0.1535772 26.43991       1.533861  25.41538       2.362711  27.18626       2.016589  4.978546  0.2372893 5.169885  0.1950323 -0.1913390     0.3071544 
1 1 1 8  1  46  o 1.248169  0.3286109 1.459179       1.111943  0.8388211      1.782102  1.854659       1.422896  1.172025  0.4791340 1.324314  0.4498568 -0.1522889     0.6572219 
1 1 1 8  1  47  o 2.952257  0.2324691 9.722665       1.288495  7.148334       2.006821  11.52822       1.680669  2.567266  0.3908478 3.337248  0.2518046 -0.7699819     0.4649383 
1 1 1 8  1  48  o 2.357071  0.2718118 6.195423       1.215241  5.954766       1.921769  6.355776       1.568704  2.274401  0.4383728 2.439741  0.3214899 -0.1653402     0.5436235 
1 1 1 8  1  49  o 1.474146  0.3084660 2.581303       1.176014  0.6535667E-01  1.901916  4.138668       1.496359  1.052279  0.4638170 1.896013  0.4067911 -0.8437344     0.6169321 
1 1 1 8  1  50  f 1.321055  0.2819581 1.445691       1.143328  -2.079742      1.770089  3.969455       1.497660  0.7937209 0.3815242 1.848390  0.4152600 -1.054669      0.5639163 
1 1 1 8  1  51  f 1.193831  0.3324650 1.273162       1.160528  1.653600       1.758713  0.9797416      1.544536  1.274223  0.4900690 1.113439  0.4494042 0.1607847      0.6649299 
1 1 1 8  1  52  o 3.426586  0.2156576 13.02330       1.423190  10.09890       2.126736  15.39494       1.915228  3.027308  0.3512587 3.825863  0.2503000 -0.7985551     0.4313152 
1 1 1 8  1  53  o 3.859584  0.1958869 16.19082       1.476155  14.02132       2.235623  17.86781       1.965553  3.594215  0.3110030 4.124954  0.2382514 -0.5307395     0.3917737 
1 1 1 8  1  54  o 0.8479292 0.2976466 -3.749659      1.670699  -4.444828      3.148755  -3.477266      1.971027  0.9518325 0.4685950 0.7440259 0.3671412 0.2078065      0.5952932 
1 1 1 8  1  55  o 1.692528  0.3737163 3.083863       1.541737  6.756522       2.538828  0.9382780      1.940510  2.235975  0.5669269 1.149081  0.4870824 1.086893       0.7474325 
1 1 1 8  1  56  o 1.144123  0.3651202 -1.187123      1.916135  -4.338840      2.576019  2.716588       2.866911  0.8315330 0.4120276 1.456713  0.6028966 -0.6251801     0.7302404 
1 1 1 8  1  57  o 1.420452  0.3750460 2.712761       1.496326  3.881974       2.119271  1.550467       2.112992  1.626890  0.5490285 1.214015  0.5110827 0.4128751      0.7500919 
1 1 1 8  1  58  o 0.8955067 0.2903633 -1.523326      1.246267  1.498491       1.933455  -3.671286      1.630095  1.170089  0.4905432 0.6209242 0.3108229 0.5491651      0.5807267 
1 1 1 8  2  -57 o 4.420904  0.3195175 24.03229       2.483430  22.82045       2.896617  27.39442       4.824766  4.457960  0.3248815 4.383849  0.5502888 0.7411146E-01  0.6390350 
1 1 1 8  2  -56 o 1.341113  0.3953351 2.249680       1.760364  1.845972       2.412305  2.709565       2.574682  1.279166  0.5426977 1.403060  0.5750117 -0.1238940     0.7906702 
1 1 1 8  2  -55 o 1.539176  0.4228659 2.755105       1.879408  1.150420       2.370753  5.469289       3.083267  1.221888  0.5284812 1.856465  0.6602801 -0.6345773     0.8457318 
1 1 1 8  2  -54 o 1.462059  0.4278092 2.325447       1.949147  1.619054       2.401589  3.688802       3.336415  1.304130  0.5467242 1.619989  0.6581608 -0.3158593     0.8556185 
1 1 1 8  2  -53 o 3.726118  0.3847361 16.86738       2.665126  15.42608       3.193854  20.17211       4.836215  3.613290  0.4419592 3.838945  0.6298885 -0.2256551     0.7694722 
1 1 1 8  2  -52 o 3.100859  0.3385054 12.01812       1.918089  13.86334       2.499617  9.375603       2.991291  3.533109  0.3537419 2.668608  0.5772439 0.8645008      0.6770109 
1 1 1 8  2  -51 o 3.276810  0.2654918 11.63189       1.687891  16.17887       2.609491  8.360995       2.213233  3.843083  0.3395048 2.710536  0.4082647 1.132547       0.5309836 
1 1 1 8  2  -50 o 1.755266  0.3899728 3.860185       1.569560  2.713597       2.155457  5.154422       2.290036  1.505705  0.5498867 2.004827  0.5531182 -0.4991214     0.7799456 
1 1 1 8  2  -49 o 4.791846  0.2711080 24.74350       2.517091  28.51678       4.207128  22.63983       3.141345  5.022473  0.4188303 4.561220  0.3443536 0.4612527      0.5422160 
1 1 1 8  2  -48 o 1.446352  0.3614385 1.012466       1.642465  5.171304       2.467109  -2.298088      2.201166  1.998039  0.5819446 0.8946657 0.4288260 1.103373       0.7228771 
1 1 1 8  2  -47 o 1.362399  0.4093502 1.306488       1.894513  0.5814957E-03  3.529399  1.835064       2.245424  1.344752  0.6092093 1.380046  0.5469318 -0.3529334E-01 0.8187004 
1 1 1 8  2  -46 o 1.226618  0.3755991 0.3724781      1.738122  -2.765052      3.386106  1.494928       2.025304  1.139781  0.5423323 1.313454  0.5197832 -0.1736730     0.7511983 
1 1 1 8  2  -45 o 3.971076  0.2668429 17.08355       2.074875  15.40406       3.165970  18.34798       2.747052  3.766838  0.4202424 4.175314  0.3289635 -0.4084764     0.5336859 
1 1 1 8  2  -44 o 1.523640  0.4293217 2.007584       1.961133  1.809882       2.663180  2.241798       2.898684  1.477891  0.5923595 1.569389  0.6215938 -0.9149849E-01 0.8586435 
1 1 1 8  2  -43 o 1.968807  0.4722168 4.654231       2.015868  4.855724       2.240864  3.799297       4.615851  2.033770  0.5413488 1.903844  0.7738839 0.1299253      0.9444336 
1 1 1 8  2  -42 o 1.838121  0.4207402 4.139352       1.729797  4.563029       2.012595  2.941509       3.384068  1.977984  0.5065380 1.698259  0.6719438 0.2797245      0.8414804 
1 1 1 8  2  -41 o 1.907359  0.3573785 4.346434       1.452912  2.710897       2.151600  5.717347       1.969864  1.567039  0.5521889 2.247680  0.4538335 -0.6806412     0.7147569 
1 1 1 8  2  -40 o 2.000625  0.3623805 4.620266       1.566705  6.951952       2.233752  2.362640       2.197991  2.487152  0.4661867 1.514098  0.5549310 0.9730537      0.7247609 
1 1 1 8  2  -39 o 1.393351  0.3507250 1.436285       1.511191  -1.946944      2.443808  3.530980       1.922922  1.020224  0.4777955 1.766477  0.5135596 -0.7462530     0.7014499 
1 1 1 8  2  -38 o 1.051794  0.3214612 -1.329251      1.381477  1.485936       2.083701  -3.537222      1.845349  1.366134  0.5311898 0.7374544 0.3621969 0.6286798      0.6429224 
1 1 1 8  2  -37 o 1.741423  0.4252468 3.067826       1.800915  4.193327       2.772394  2.246211       2.368734  1.935072  0.6271072 1.547775  0.5745223 0.3872975      0.8504936 
1 1 1 8  2  -36 o 3.531189  0.2929049 13.33960       1.997967  12.09524       3.173488  14.15670       2.571602  3.366764  0.4712965 3.695613  0.3479263 -0.3288493     0.5858098 
1 1 1 8  2  -35 o 3.483056  0.3800480 14.37875       2.125856  11.39766       4.166375  15.42805       2.471835  3.101386  0.6895488 3.864726  0.3197944 -0.7633400     0.7600960 
1 1 1 8  2  -34 f 1.856031  0.4017400 3.938778       1.645109  3.356791       2.390535  4.462360       2.267416  1.740619  0.5831293 1.971443  0.5527570 -0.2308240     0.8034800 
1 1 1 8  2  -33 o 4.693220  0.2196035 22.84618       2.059514  23.18170       2.867924  22.48891       2.959415  4.732824  0.3029823 4.653616  0.3179694 0.7920837E-01  0.4392070 
1 1 1 8  2  -32 o 6.368133  0.1933068 41.63704       2.459339  42.65844       3.428318  40.55415       3.529972  6.453142  0.2656317 6.283123  0.2809090 0.1700182      0.3866135 
1 1 1 8  2  -31 o 3.281132  0.2510367 11.28201       1.589708  10.65988       2.568123  11.66848       2.024128  3.190394  0.4024775 3.371871  0.3001491 -0.1814768     0.5020733 
1 1 1 8  2  -30 o 0.9216341 0.3072282 -1.884390      1.377690  -1.865281      2.365671  -1.894196      1.694731  1.024467  0.4765638 0.8188016 0.3878705 0.2056651      0.6144564 
1 1 1 8  2  -29 o 6.676707  0.1761807 45.08302       2.318164  44.98901       3.029873  45.21575       3.600147  6.674918  0.2269596 6.678496  0.2695328 -0.3578186E-02 0.3523614 
1 1 1 8  2  -28 o 2.441100  0.2778491 6.105619       1.356153  6.237005       1.945530  5.981444       1.891396  2.466408  0.3944055 2.415792  0.3914651 0.5061650E-01  0.5556983 
1 1 1 8  2  -27 o 3.039800  0.2347789 9.396118       1.421773  10.51285       2.038853  8.339021       1.983663  3.217886  0.3168000 2.861713  0.3465867 0.3561738      0.4695579 
1 1 1 8  2  -26 o 1.243693  0.3144641 0.7140766      1.152244  2.725757       1.691993  -1.025689      1.573492  1.612702  0.4850945 0.8746832 0.4002923 0.7380190      0.6289281 
1 1 1 8  2  -25 o 7.585487  0.1522565 58.08673       2.303366  53.55741       3.277560  62.50659       3.237710  7.290216  0.2247917 7.880758  0.2054187 -0.5905414     0.3045129 
1 1 1 8  2  -24 o 3.546243  0.1969903 12.74310       1.395994  12.48553       2.002415  12.98666       1.947210  3.510289  0.2852208 3.582198  0.2717898 -0.7190895E-01 0.3939805 
1 1 1 8  2  -23 o 2.539763  0.2747256 6.642484       1.380971  6.757743       1.836401  6.492474       2.095031  2.570356  0.3572271 2.509169  0.4174751 0.6118679E-01  0.5494512 
1 1 1 8  2  -22 o 1.569676  0.3528035 2.579030       1.243817  2.708712       1.666510  2.415940       1.868878  1.596454  0.4817026 1.542897  0.5156004 0.5355716E-01  0.7056070 
1 1 1 8  2  -21 o 1.462650  0.3268131 2.247594       1.088565  1.697209       1.595268  2.727180       1.489135  1.337833  0.4750347 1.587466  0.4489647 -0.2496326     0.6536262 
1 1 1 8  2  -20 o 13.45082  0.1828194 184.6347       4.913347  194.7617       6.974163  174.6552       6.923163  13.82353  0.2522569 13.07811  0.2646851 0.7454185      0.3656388 
1 1 1 8  2  -19 o 3.842514  0.3208100 14.88518       2.065516  14.19694       2.332351  17.38734       4.447128  3.709631  0.3143643 3.975398  0.5593312 -0.2657666     0.6416200 
1 1 1 8  2  -18 o 2.158216  0.4070007 5.877955       1.731055  6.650815       1.930352  2.704210       3.911761  2.521787  0.3827350 1.794645  0.7184095 0.7271415      0.8140014 
1 1 1 8  2  -17 o 7.970071  0.1788077 65.20975       2.731896  66.62713       3.431187  62.75528       4.515239  8.110834  0.2115188 7.829309  0.2883549 0.2815256      0.3576154 
1 1 1 8  2  -16 o 13.12066  0.1665871 174.3425       4.295952  175.3315       6.734553  173.6640       5.578278  13.13579  0.2563437 13.10553  0.2128215 0.3025627E-01  0.3331743 
1 1 1 8  2  -15 o 5.042163  0.1724696 26.05019       1.693955  24.30310       2.668905  27.22879       2.192090  4.890943  0.2728415 5.193384  0.2110464 -0.3024406     0.3449393 
1 1 1 8  2  -14 o 1.359700  0.3101785 1.768943       1.049901  0.4889442      1.552641  2.847306       1.425111  1.089346  0.4464965 1.630054  0.4306780 -0.5407078     0.6203569 
1 1 1 8  2  -13 o 4.285602  0.2003113 18.36664       1.705950  16.20711       2.270898  21.16396       2.584581  4.000011  0.2838615 4.571192  0.2827032 -0.5711808     0.4006225 
1 1 1 8  2  -12 o 6.053729  0.2976784 37.11267       3.604128  0.000000       0.000000  37.11267       3.604128  ?         ?         6.053729  0.2976784 ?              ?         
1 1 1 8  2  -11 f 6.219341  0.2958911 39.11284       3.680495  0.000000       0.000000  39.11284       3.680495  ?         ?         6.219341  0.2958911 ?              ?         
1 1 1 8  2  -10 o 1.438701  0.4236767 2.149192       1.301273  0.000000       0.000000  2.149192       1.301273  ?         ?         1.438701  0.4236767 ?              ?         
1 1 1 8  2  -9  f 6.861752  0.2103488 47.51493       2.885668  47.48642       4.136339  47.54197       4.027729  6.858893  0.3015311 6.864610  0.2933691 -0.5717278E-02 0.4206975 
1 1 1 8  2  -8  f 8.335739  0.2139721 70.29079       3.556430  64.93539       5.076947  75.45076       4.983459  8.019691  0.3165301 8.651788  0.2880017 -0.6320972     0.4279442 
1 1 1 8  2  -7  o 4.978316  0.2112123 24.98017       2.102108  25.93784       2.987697  24.04134       2.958183  5.073358  0.2944497 4.883275  0.3028892 0.1900835      0.4224246 
1 1 1 8  2  -6  o 1.932482  0.2744290 3.910884       1.023518  3.789152       1.425132  4.040561       1.470899  1.900765  0.3880126 1.964198  0.3881898 -0.6343377E-01 0.5488580 
1 1 1 8  2  -5  f 5.867202  0.2971275 34.67393       3.486614  0.000000       0.000000  34.67393       3.486614  ?         ?         5.867202  0.2971275 ?              ?         
1 1 1 8  2  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  2  -3  f 1.558786  0.3818337 2.553973       1.180980  0.000000       0.000000  2.553973       1.180980  ?         ?         1.558786  0.3818337 ?              ?         
1 1 1 8  2  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  2  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  2  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  2  1   o 4.030653  0.4208731 16.45798       3.392787  0.000000       0.000000  16.45798       3.392787  ?         ?         4.030653  0.4208731 ?              ?         
1 1 1 8  2  2   o 1.218424  0.3611431 0.1239871      1.480741  0.9445565      2.276359  -0.4779017     1.949581  1.364399  0.5473763 1.072450  0.4712500 0.2919488      0.7222862 
1 1 1 8  2  3   o 2.504675  0.5623492 6.668852       2.748000  0.000000       0.000000  6.668852       2.748000  ?         ?         2.504675  0.5623492 ?              ?         
1 1 1 8  2  4   o 4.677380  0.4181874 22.17924       3.912043  22.17924       3.912043  0.000000       0.000000  4.677380  0.4181874 ?         ?         ?              ?         
1 1 1 8  2  5   o 9.520935  0.2629212 91.50946       5.001189  97.43791       7.238181  86.09364       6.918165  9.816367  0.3686792 9.225503  0.3749479 0.5908642      0.5258424 
1 1 1 8  2  6   f 2.494769  0.4279637 6.849267       2.071980  5.712852       3.452923  7.488719       2.590134  2.323318  0.6916584 2.666219  0.5042026 -0.3429003     0.8559273 
1 1 1 8  2  7   o 9.214331  0.2626846 86.05477       4.832290  83.81860       6.989456  88.10237       6.688269  9.095614  0.3842212 9.333046  0.3583112 -0.2374315     0.5253692 
1 1 1 8  2  8   o 5.310135  0.2815961 29.01888       2.703858  29.57578       3.219948  27.68716       4.979312  5.415386  0.2972963 5.204884  0.4783308 0.2105017      0.5631922 
1 1 1 8  2  9   o 5.566260  0.2059087 31.25311       2.289130  31.28597       3.326157  31.22354       3.155238  5.567779  0.2986969 5.564742  0.2835027 0.3037453E-02  0.4118175 
1 1 1 8  2  10  o 1.393507  0.3982423 -1.495601      1.666830  -3.151142      1.908354  3.831181       3.423114  0.7954498 0.3857101 1.991564  0.6968611 -1.196114      0.7964845 
1 1 1 8  2  11  o 4.085111  0.2987549 15.09074       2.210728  12.75875       2.555079  22.03555       4.409315  3.542632  0.3606187 4.627590  0.4764158 -1.084959      0.5975097 
1 1 1 8  2  12  o 11.95585  0.2734635 144.4732       6.538978  144.4732       6.538978  0.000000       0.000000  11.95585  0.2734635 ?         ?         ?              ?         
1 1 1 8  2  13  o 7.251964  0.2611538 54.94941       3.452975  56.86913       4.155910  50.66996       6.204994  7.495051  0.2772436 7.008877  0.4426525 0.4861741      0.5223076 
1 1 1 8  2  14  o 1.944966  0.4701595 3.689707       2.039652  3.345732       2.412500  4.551764       3.819201  1.790661  0.5852522 2.099271  0.7359889 -0.3086102     0.9403189 
1 1 1 8  2  15  o 3.797945  0.2605996 14.80171       1.971939  16.69199       2.865742  13.10177       2.717635  4.031354  0.3554317 3.564536  0.3812046 0.4668179      0.5211992 
1 1 1 8  2  16  o 9.426326  0.2313157 91.44032       4.113662  90.38568       7.075536  91.97883       5.055979  9.344208  0.3786054 9.508444  0.2658678 -0.1642361     0.4626313 
1 1 1 8  2  17  o 2.109236  0.3868474 4.903814       1.725170  2.896672       2.368261  7.173063       2.518149  1.671739  0.5799285 2.546734  0.5121391 -0.8749949     0.7736948 
1 1 1 8  2  18  o 2.864116  0.4371703 9.714667       2.339543  8.158907       4.079704  10.47698       2.855768  2.591483  0.7464945 3.136750  0.4552113 -0.5452673     0.8743406 
1 1 1 8  2  19  o 4.731667  0.2135572 24.04463       1.844611  20.36362       3.219320  25.84383       2.250711  4.419702  0.3642011 5.043631  0.2231240 -0.6239295     0.4271145 
1 1 1 8  2  20  o 11.64941  0.1703452 138.0128       3.846698  138.3829       6.261562  137.7885       4.875131  11.63715  0.2690333 11.66166  0.2090238 -0.2451134E-01 0.3406903 
1 1 1 8  2  21  o 3.125170  0.2732306 10.50896       1.492052  9.337280       2.829949  10.96005       1.755936  2.969930  0.4764335 3.280410  0.2676397 -0.3104796     0.5464613 
1 1 1 8  2  22  o 2.760602  0.3542945 6.814573       1.500234  10.57752       3.714246  6.080980       1.639964  3.083924  0.6236274 2.437280  0.3364331 0.6466436      0.7085890 
1 1 1 8  2  23  o 1.815926  0.2770907 4.600765       1.279377  -3.049926      2.624853  6.984655       1.465203  1.007253  0.4787526 2.624599  0.2791288 -1.617346      0.5541813 
1 1 1 8  2  24  o 8.842481  0.1695988 79.11904       2.900210  78.13766       4.733014  79.70908       3.669908  8.787760  0.2692958 8.897202  0.2062394 -0.1094418     0.3391975 
1 1 1 8  2  25  o 6.188251  0.1828145 39.07297       2.137581  39.91466       2.639921  37.47047       3.642624  6.296711  0.2096270 6.079791  0.2995682 0.2169204      0.3656290 
1 1 1 8  2  26  o 1.526672  0.3123326 2.428315       1.031670  3.131123       1.462192  1.731606       1.455834  1.713371  0.4279607 1.339973  0.4550343 0.3733988      0.6246652 
1 1 1 8  2  27  o 3.042114  0.1983826 9.431213       1.194921  7.947420       1.695278  10.89623       1.684521  2.799668  0.3027641 3.284560  0.2564301 -0.4848926     0.3967651 
1 1 1 8  2  28  o 11.84566  0.1659811 140.8038       3.819805  144.8139       6.224538  138.3813       4.837870  11.96826  0.2600436 11.72306  0.2063399 0.2452002      0.3319621 
1 1 1 8  2  29  o 5.112488  0.2616237 26.12009       2.143394  28.00418       4.837362  25.65982       2.390910  5.186200  0.4663687 5.038776  0.2372511 0.1474237      0.5232474 
1 1 1 8  2  30  o 1.849747  0.3821761 2.843888       1.343382  6.032906       2.838910  1.923763       1.524918  2.314756  0.6060791 1.384739  0.4657278 0.9300170      0.7643522 
1 1 1 8  2  31  o 3.149942  0.3091118 10.95696       1.689583  9.659972       3.064207  11.52355       2.025282  2.949625  0.5392966 3.350260  0.3022575 -0.4006341     0.6182236 
1 1 1 8  2  32  o 2.876061  0.4040023 8.008995       1.806789  11.83530       4.369733  7.219934       1.984361  3.129195  0.7139900 2.622927  0.3782723 0.5062680      0.8080047 
1 1 1 8  2  33  o 3.293814  0.2335923 11.36986       1.522077  10.72673       2.285522  11.88241       2.040364  3.198444  0.3572866 3.389184  0.3010111 -0.1907394     0.4671845 
1 1 1 8  2  34  o 1.664710  0.3577781 3.088163       1.297092  2.985669       1.868770  3.183443       1.801793  1.641725  0.5128729 1.687694  0.4989811 -0.4596972E-01 0.7155563 
1 1 1 8  2  35  o 3.168981  0.2612625 10.79129       1.547000  9.514456       2.615039  11.47871       1.918765  2.993970  0.4367176 3.343992  0.2868974 -0.3500214     0.5225250 
1 1 1 8  2  36  o 3.538331  0.2576786 13.31029       1.658951  13.77651       1.996435  12.27019       2.981915  3.670923  0.2719254 3.405738  0.4377781 0.2651846      0.5153573 
1 1 1 8  2  37  o 1.909332  0.3152309 4.645563       1.461334  7.127475       1.774655  -0.5818779     2.575522  2.624954  0.3380354 1.193710  0.5321788 1.431244       0.6304619 
1 1 1 8  2  38  o 2.144477  0.3864386 4.779973       1.487961  4.308473       1.711492  6.239631       3.011339  1.978609  0.4434726 2.310346  0.6329860 -0.3317369     0.7728772 
1 1 1 8  2  39  o 1.465421  0.3310825 2.313687       1.144666  3.079660       1.538380  1.363600       1.713319  1.662454  0.4511620 1.268387  0.4846806 0.3940678      0.6621649 
1 1 1 8  2  40  o 2.333715  0.3425342 6.296039       1.567528  7.774353       2.142121  4.591903       2.299921  2.693766  0.3976072 1.973665  0.5578774 0.7201006      0.6850684 
1 1 1 8  2  41  o 5.797871  0.1902983 34.87724       2.202015  37.21270       3.103798  32.51047       3.124544  6.001319  0.2585929 5.594421  0.2792553 0.4068980      0.3805967 
1 1 1 8  2  42  o 2.023629  0.3939417 5.171477       1.685832  6.079279       2.073973  3.403549       2.894276  2.314010  0.4642801 1.733247  0.6365566 0.5807630      0.7878834 
1 1 1 8  2  43  o 2.573471  0.3440166 7.153725       1.711608  5.524222       2.206500  9.615663       2.712158  2.184884  0.5136083 2.962057  0.4578167 -0.7771730     0.6880331 
1 1 1 8  2  44  o 4.287790  0.1960451 18.80128       1.659089  14.97824       2.230463  23.53636       2.482303  3.796649  0.2937410 4.778932  0.2597132 -0.9822829     0.3920902 
1 1 1 8  2  45  o 1.465627  0.3597478 2.332050       1.316364  2.857890       1.698626  1.541448       2.082812  1.585913  0.4879109 1.345342  0.5287880 0.2405710      0.7194955 
1 1 1 8  2  46  o 1.485087  0.3338525 1.839576       1.329539  -0.3958821     1.775313  4.694622       2.006311  0.9785062 0.4386258 1.991668  0.5034257 -1.013162      0.6677051 
1 1 1 8  2  47  o 3.540196  0.2240264 13.25331       1.576309  11.41458       2.129535  15.48180       2.344398  3.264336  0.3261819 3.816057  0.3071754 -0.5517204     0.4480529 
1 1 1 8  2  48  o 1.730687  0.3596484 3.734204       1.384309  4.728523       1.875750  2.544894       2.051444  1.982408  0.4785453 1.478965  0.5370125 0.5034430      0.7192969 
1 1 1 8  2  49  f 1.142152  0.3490621 0.4553821      1.487409  -0.8590133     2.482876  1.191146       1.857638  1.076234  0.4962938 1.208069  0.4909886 -0.1318349     0.6981241 
1 1 1 8  2  50  o 1.320338  0.3592175 1.762877       1.373291  2.475862       1.891254  0.9676620      1.997339  1.449763  0.5169677 1.190913  0.4988919 0.2588501      0.7184349 
1 1 1 8  2  51  o 1.389432  0.3659793 2.139457       1.394289  2.981683       1.994315  1.334181       1.950076  1.545921  0.5324102 1.232943  0.5022974 0.3129780      0.7319586 
1 1 1 8  2  52  o 1.148834  0.3517998 0.6487519      1.474280  0.8036438      2.263722  0.5346670      1.942778  1.193956  0.5164073 1.103711  0.4778869 0.9024489E-01  0.7035996 
1 1 1 8  2  53  o 2.815707  0.3409962 10.01150       1.774125  8.076737       2.791427  11.32264       2.297941  2.454045  0.5782313 3.177369  0.3616107 -0.7233241     0.6819925 
1 1 1 8  2  54  o 1.572683  0.3809696 3.303861       1.659212  0.6871356      2.741284  4.816739       2.084380  1.233478  0.5495368 1.911888  0.5277885 -0.6784097     0.7619392 
1 1 1 8  2  55  o 1.467614  0.4002115 2.936099       1.803197  -0.9037597     4.141668  3.834205       2.003002  1.255803  0.5981603 1.679425  0.5318658 -0.4236220     0.8004230 
1 1 1 8  2  56  o 2.359766  0.3910504 7.664152       1.768341  8.825268       2.902666  6.978886       2.229918  2.436979  0.5996366 2.282553  0.5021132 0.1544256      0.7821009 
1 1 1 8  2  57  o 1.571516  0.4086815 3.467766       1.643327  5.948155       2.825549  2.199907       2.020125  1.855339  0.6339087 1.287694  0.5159865 0.5676450      0.8173631 
1 1 1 8  3  -56 o 3.003413  0.3323041 11.69764       1.936362  9.973657       2.602139  13.83692       2.898655  2.710386  0.4983967 3.296441  0.4396645 -0.5860546     0.6646082 
1 1 1 8  3  -55 o 1.030569  0.3407120 -0.9839813     1.839703  0.8969280      2.450659  -3.412601      2.784702  1.163258  0.5188228 0.8978800 0.4417708 0.2653784      0.6814239 
1 1 1 8  3  -54 o 1.508211  0.4230517 2.828667       1.858663  1.770590       2.337101  4.649549       3.065911  1.296262  0.5410581 1.720161  0.6504976 -0.4238989     0.8461034 
1 1 1 8  3  -53 o 2.023615  0.4477640 5.598777       1.880452  4.827012       2.235310  7.467327       3.478145  1.884716  0.5553653 2.162514  0.7025238 -0.2777985     0.8955280 
1 1 1 8  3  -52 o 3.172364  0.2863695 11.62560       1.809077  10.56250       2.561723  12.68323       2.555131  3.004617  0.4262978 3.340111  0.3824919 -0.3354940     0.5727389 
1 1 1 8  3  -51 o 2.950907  0.3443493 10.65720       1.931998  10.21537       3.011316  10.96630       2.518716  2.812046  0.5551362 3.089767  0.4075899 -0.2777209     0.6886986 
1 1 1 8  3  -50 o 1.129555  0.3558368 -0.2741215     1.706127  -2.026979      2.431019  1.427234       2.395038  0.9573448 0.4566263 1.301765  0.5458680 -0.3444206     0.7116737 
1 1 1 8  3  -49 o 4.077628  0.2370151 18.14573       1.922263  16.19512       2.726942  20.07233       2.710117  3.838816  0.3551801 4.316441  0.3139296 -0.4776249     0.4740302 
1 1 1 8  3  -48 o 4.888330  0.2380409 26.47518       2.227901  23.52464       3.572100  28.35365       2.850190  4.596892  0.3885343 5.179769  0.2751272 -0.5828767     0.4760818 
1 1 1 8  3  -47 o 2.270502  0.4073229 6.596167       1.844363  6.798872       2.770199  6.434772       2.471867  2.280813  0.5994279 2.260192  0.5516648 0.2062082E-01  0.8146458 
1 1 1 8  3  -46 o 0.9980661 0.3410792 -2.508885      1.705411  -1.491298      3.362959  -2.861171      1.978716  1.197436  0.5606937 0.7986962 0.3885390 0.3987398      0.6821584 
1 1 1 8  3  -45 o 1.453692  0.3900123 1.932662       1.843086  -2.687872      3.474696  3.741654       2.174148  1.153827  0.5491180 1.753557  0.5539926 -0.5997301     0.7800246 
1 1 1 8  3  -44 o 1.729854  0.4109042 2.915277       1.835742  0.7100939      2.418231  5.914332       2.820122  1.273931  0.5420161 2.185777  0.6177277 -0.9118464     0.8218084 
1 1 1 8  3  -43 o 2.491693  0.4483261 7.504299       2.442584  11.86816       3.567723  3.654236       3.351115  3.175014  0.5833400 1.808373  0.6809549 1.366641       0.8966522 
1 1 1 8  3  -42 o 1.345310  0.3794064 1.241593       1.658063  2.484717       2.008449  -1.418627      2.938071  1.521451  0.5337047 1.169170  0.5394034 0.3522810      0.7588127 
1 1 1 8  3  -41 o 1.389860  0.4346038 0.4715728      2.202816  1.193178       2.506390  -1.977739      4.617648  1.361837  0.5636796 1.417883  0.6616548 -0.5604684E-01 0.8692076 
1 1 1 8  3  -40 o 2.992756  0.3100798 10.10046       1.755350  8.663137       2.672258  11.19136       2.328062  2.743447  0.5056562 3.242064  0.3590401 -0.4986167     0.6201596 
1 1 1 8  3  -39 o 2.443215  0.3965004 7.056733       1.901264  8.122283       2.756216  6.089421       2.626090  2.635928  0.5409486 2.250503  0.5798490 0.3854244      0.7930008 
1 1 1 8  3  -38 o 1.318822  0.3646002 1.428591       1.392743  1.446861       1.911866  1.407934       2.032981  1.312114  0.5091960 1.325530  0.5219700 -0.1341605E-01 0.7292004 
1 1 1 8  3  -37 o 4.657434  0.2102485 22.29830       1.941965  21.77822       2.572311  22.98757       2.961291  4.602855  0.2794256 4.712013  0.3142278 -0.1091580     0.4204971 
1 1 1 8  3  -36 o 2.651832  0.4122816 7.887656       2.132710  6.110137       2.856536  10.12642       3.205802  2.298534  0.6109160 3.005131  0.5537924 -0.7065966     0.8245631 
1 1 1 8  3  -35 o 2.396791  0.3641335 6.380190       1.679321  6.498316       2.571330  6.292331       2.217579  2.402331  0.5473804 2.391250  0.4803619 0.1108074E-01  0.7282670 
1 1 1 8  3  -34 o 1.964762  0.4849973 3.255606       2.212847  7.130385       4.190181  1.757011       2.605862  2.429429  0.7692553 1.500095  0.5908772 0.9293336      0.9699947 
1 1 1 8  3  -33 o 4.749162  0.2484064 23.43972       2.335958  23.26689       3.090957  23.66989       3.567040  4.741636  0.3259378 4.756687  0.3749501 -0.1505089E-01 0.4968129 
1 1 1 8  3  -32 f 9.115808  0.1536155 84.56866       2.799769  82.75837       3.977631  86.34625       3.941557  9.016688  0.2205705 9.214927  0.2138681 -0.1982384     0.3072310 
1 1 1 8  3  -31 o 2.908776  0.2492991 8.888285       1.444912  9.371065       2.000181  8.361385       2.089577  2.998538  0.3335260 2.819014  0.3706219 0.1795242      0.4985982 
1 1 1 8  3  -30 o 1.572624  0.3381346 2.435208       1.343449  4.536211       1.882449  0.2543398      1.917894  2.015980  0.4747288 1.129269  0.4816353 0.8867106      0.6762692 
1 1 1 8  3  -29 o 3.884220  0.2395290 15.97855       1.810213  18.05056       2.413500  13.31395       2.736956  4.197089  0.2875206 3.571351  0.3831821 0.6257381      0.4790581 
1 1 1 8  3  -28 o 7.563049  0.1968903 58.66566       2.957542  53.89369       4.322906  62.86472       4.055118  7.261911  0.2976425 7.864187  0.2578218 -0.6022763     0.3937806 
1 1 1 8  3  -27 o 4.485592  0.2287805 20.55267       2.049709  20.29984       2.965011  20.78410       2.836696  4.456530  0.3326592 4.514654  0.3141654 -0.5812407E-01 0.4575610 
1 1 1 8  3  -26 o 1.655081  0.3610187 2.669205       1.500433  4.627021       2.030586  0.3146766      2.226832  2.068678  0.4969988 1.241485  0.5237655 0.8271931      0.7220374 
1 1 1 8  3  -25 o 5.119683  0.2257834 25.72421       2.271239  20.71020       2.929605  33.27806       3.595846  4.514198  0.3244879 5.725169  0.3140384 -1.210971      0.4515668 
1 1 1 8  3  -24 o 6.880778  0.1889016 47.94141       2.592764  44.10114       3.674307  51.75013       3.659184  6.602716  0.2782421 7.158840  0.2555710 -0.5561242     0.3778031 
1 1 1 8  3  -23 o 4.768852  0.2103332 23.11090       1.986218  19.15363       2.772651  27.28233       2.846686  4.343533  0.3191701 5.194172  0.2740269 -0.8506393     0.4206665 
1 1 1 8  3  -22 o 1.678736  0.3815910 2.863238       1.453279  2.461330       1.963742  3.349883       2.160863  1.573800  0.5285115 1.783671  0.5505655 -0.2098706     0.7631820 
1 1 1 8  3  -21 o 1.955077  0.3557016 4.135410       1.402732  3.737266       2.001556  4.519703       1.966435  1.863209  0.5182586 2.046946  0.4873424 -0.1837369     0.7114033 
1 1 1 8  3  -20 o 5.216796  0.1964646 27.58458       2.049340  28.27858       2.936069  26.92525       2.861770  5.280710  0.2779994 5.152882  0.2776863 0.1278281      0.3929292 
1 1 1 8  3  -19 o 1.119226  0.3219869 0.4859415      1.170165  1.192244       1.569388  -0.3983394     1.756022  1.229145  0.4652627 1.009308  0.4452336 0.2198362      0.6439738 
1 1 1 8  3  -18 o 1.464487  0.3285732 2.039770       1.346193  3.859441       1.665862  -1.385100      2.285414  1.882897  0.4487314 1.046078  0.4800849 0.8368191      0.6571463 
1 1 1 8  3  -17 o 8.043971  0.1936783 66.15117       3.098143  66.59550       4.174728  65.60647       4.622239  8.083502  0.2582252 8.004440  0.2887297 0.7906151E-01  0.3873565 
1 1 1 8  3  -16 o 5.307292  0.2067501 29.04059       2.177791  30.00317       2.936525  27.86409       3.246471  5.415164  0.2711391 5.199420  0.3121955 0.2157435      0.4135002 
1 1 1 8  3  -15 o 6.700054  0.2069953 46.55354       2.729592  49.00431       3.617344  43.31281       4.159679  6.925030  0.2611789 6.475079  0.3212068 0.4499507      0.4139906 
1 1 1 8  3  -14 o 1.396164  0.3183724 1.845194       1.081749  3.152711       1.596150  0.7344748      1.471134  1.691823  0.4597315 1.100505  0.4405575 0.5913187      0.6367448 
1 1 1 8  3  -13 o 5.078019  0.2279800 26.44403       2.309814  28.72872       3.405926  24.49843       3.143030  5.280077  0.3225262 4.875961  0.3222986 0.4041157      0.4559600 
1 1 1 8  3  -12 o 5.783988  0.3045687 34.26384       3.523244  0.000000       0.000000  34.26384       3.523244  ?         ?         5.783988  0.3045687 ?              ?         
1 1 1 8  3  -11 o 5.786557  0.3025042 34.22009       3.500916  0.000000       0.000000  34.22009       3.500916  ?         ?         5.786557  0.3025042 ?              ?         
1 1 1 8  3  -10 o 1.661827  0.4502017 2.978858       1.533422  0.000000       0.000000  2.978858       1.533422  ?         ?         1.661827  0.4502017 ?              ?         
1 1 1 8  3  -9  o 2.961567  0.3423619 8.971693       2.027855  0.000000       0.000000  8.971693       2.027855  ?         ?         2.961567  0.3423619 ?              ?         
1 1 1 8  3  -8  o 1.374111  0.4625479 1.860182       1.504178  0.000000       0.000000  1.860182       1.504178  ?         ?         1.374111  0.4625479 ?              ?         
1 1 1 8  3  -7  f 5.406688  0.3184572 29.72614       3.443598  29.72614       3.443598  0.000000       0.000000  5.406688  0.3184572 ?         ?         ?              ?         
1 1 1 8  3  -6  o 2.853971  0.3722447 8.322352       2.124751  8.322352       2.124751  0.000000       0.000000  2.853971  0.3722447 ?         ?         ?              ?         
1 1 1 8  3  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  3  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  3  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  3  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  3  -1  o 3.674263  0.2574130 13.61916       1.891606  0.000000       0.000000  13.61916       1.891606  ?         ?         3.674263  0.2574130 ?              ?         
1 1 1 8  3  0   o 6.302879  0.2366320 40.02018       2.982925  0.000000       0.000000  40.02018       2.982925  ?         ?         6.302879  0.2366320 ?              ?         
1 1 1 8  3  1   o 4.027170  0.2601121 17.15898       1.780863  15.24355       3.533343  17.81126       2.061915  3.850779  0.4587829 4.203560  0.2452582 -0.3527811     0.5202243 
1 1 1 8  3  2   o 1.733783  0.4161995 2.923833       1.730472  3.535971       2.516191  2.374465       2.383695  1.852041  0.5971405 1.615525  0.5799236 0.2365161      0.8323990 
1 1 1 8  3  3   o 1.867492  0.5898796 3.637404       2.465036  0.000000       0.000000  3.637404       2.465036  ?         ?         1.867492  0.5898796 ?              ?         
1 1 1 8  3  4   o 13.87794  0.3814059 196.5807       10.58626  0.000000       0.000000  196.5807       10.58626  ?         ?         13.87794  0.3814059 ?              ?         
1 1 1 8  3  5   o 6.282924  0.2747334 39.96799       3.431833  44.08846       5.211688  36.81353       4.560023  6.562912  0.3970560 6.002935  0.3798161 0.5599775      0.5494668 
1 1 1 8  3  6   o 2.758262  0.5384620 8.194160       2.863841  0.000000       0.000000  8.194160       2.863841  ?         ?         2.758262  0.5384620 ?              ?         
1 1 1 8  3  7   f 7.770293  0.2653436 61.65260       4.118447  65.90514       5.979129  57.81353       5.681025  8.025973  0.3724862 7.514612  0.3779985 0.5113611      0.5306872 
1 1 1 8  3  8   o 4.740534  0.2520975 22.70249       2.369468  20.87975       3.111746  25.21774       3.655388  4.520649  0.3441703 4.960419  0.3684555 -0.4397702     0.5041950 
1 1 1 8  3  9   o 1.728378  0.4460780 2.259132       2.261153  4.790143       3.014354  -0.9975806     3.419297  2.093440  0.6509441 1.363315  0.6100935 0.7301255      0.8921560 
1 1 1 8  3  10  o 1.899613  0.7314167 3.161083       3.920789  0.000000       0.000000  3.161083       3.920789  ?         ?         1.899613  0.7314167 ?              ?         
1 1 1 8  3  11  o 1.857510  0.5116225 2.940896       2.751686  3.603728       3.846111  2.245846       3.938476  1.938328  0.7295887 1.776691  0.7174475 0.1616368      1.023245  
1 1 1 8  3  12  o 6.669652  0.2685395 45.37848       3.324134  44.08893       3.993126  48.28938       5.999389  6.561199  0.3042985 6.778105  0.4425565 -0.2169056     0.5370790 
1 1 1 8  3  13  o 1.825370  0.4616457 3.300444       2.023857  2.875073       2.454302  4.204324       3.577664  1.673228  0.5897383 1.977513  0.7104053 -0.3042852     0.9232914 
1 1 1 8  3  14  o 2.249633  0.4332878 6.341792       2.218601  8.568921       2.753694  2.221600       3.745430  2.780821  0.5140576 1.718444  0.6976374 1.062376       0.8665755 
1 1 1 8  3  15  o 9.689692  0.1732488 95.08437       3.266354  98.34054       5.305040  93.09629       4.145253  9.802343  0.2706006 9.577042  0.2164161 0.2253017      0.3464977 
1 1 1 8  3  16  o 6.862216  0.1882748 48.51614       2.467453  46.81957       4.113240  49.46986       3.083971  6.744406  0.3049372 6.980026  0.2209140 -0.2356200     0.3765497 
1 1 1 8  3  17  o 3.246867  0.3007784 11.08704       1.939624  9.483825       2.694369  12.81158       2.794454  2.993678  0.4500097 3.500055  0.3992015 -0.5063765     0.6015568 
1 1 1 8  3  18  o 1.228163  0.3763337 -0.5771460E-01 1.709084  0.3120987      2.458557  -0.4035453     2.377501  1.281542  0.5459155 1.174783  0.5181549 0.1067593      0.7526674 
1 1 1 8  3  19  o 1.642652  0.3774683 2.269706       1.666550  4.895384       2.336863  -0.4477964     2.377374  2.109182  0.5487382 1.176122  0.5184743 0.9330601      0.7549366 
1 1 1 8  3  20  o 2.450587  0.3408138 7.113645       1.504114  4.467435       2.618152  8.417261       1.837628  2.026554  0.6020406 2.874619  0.3196298 -0.8480659     0.6816275 
1 1 1 8  3  21  o 4.161953  0.2345967 18.77943       1.784771  14.44158       3.014526  21.12065       2.214642  3.750346  0.4018997 4.573561  0.2421136 -0.8232148     0.4691933 
1 1 1 8  3  22  o 1.456311  0.3426912 2.231209       1.213798  -0.4651140     2.627480  2.962747       1.368586  1.245588  0.5472103 1.667035  0.4126860 -0.4214469     0.6853823 
1 1 1 8  3  23  o 1.422202  0.3254004 2.170876       1.132511  -0.6001102     2.408535  2.957430       1.283217  1.176109  0.5199897 1.668295  0.3913468 -0.4921865     0.6508008 
1 1 1 8  3  24  o 7.941114  0.1862741 63.80013       2.948413  64.82077       4.026764  62.62054       4.328993  8.013357  0.2512533 7.868872  0.2750708 0.1444850      0.3725482 
1 1 1 8  3  25  o 1.810969  0.3605490 3.626128       1.326025  4.011197       1.586344  2.733049       2.415870  1.940846  0.4208016 1.681091  0.5855837 0.2597542      0.7210980 
1 1 1 8  3  26  o 2.255003  0.2486323 5.178907       1.119605  4.969883       1.532202  5.418380       1.640010  2.206888  0.3471408 2.303119  0.3560411 -0.9623027E-01 0.4972646 
1 1 1 8  3  27  o 2.912925  0.2941113 8.507027       1.523055  9.386825       2.980791  8.196177       1.771805  2.990477  0.4983805 2.835374  0.3124464 0.1551027      0.5882227 
1 1 1 8  3  28  o 6.121380  0.2001030 38.22368       2.448843  36.97942       3.461270  39.47070       3.465106  6.019702  0.2874951 6.223057  0.2784087 -0.2033548     0.4002060 
1 1 1 8  3  29  o 1.718697  0.3847304 3.133356       1.421656  3.535005       2.465807  2.933367       1.739958  1.798587  0.5918695 1.638808  0.4916914 0.1597788      0.7694608 
1 1 1 8  3  30  o 1.690784  0.3948466 3.128682       1.454788  2.633598       2.904017  3.294555       1.680919  1.661353  0.6319247 1.720215  0.4735889 -0.5886209E-01 0.7896931 
1 1 1 8  3  31  o 2.201926  0.3812176 5.329114       1.577500  4.877534       1.904739  6.315280       2.814771  2.087895  0.4677450 2.315956  0.6020982 -0.2280612     0.7624353 
1 1 1 8  3  32  o 4.143538  0.3746119 18.05685       3.104438  0.000000       0.000000  18.05685       3.104438  ?         ?         4.143538  0.3746119 ?              ?         
1 1 1 8  3  33  o 5.513808  0.2539879 33.29634       2.597145  37.15308       3.256887  26.56065       4.304119  6.023529  0.2703471 5.004087  0.4300603 1.019442       0.5079758 
1 1 1 8  3  34  o 2.050431  0.3068884 4.174663       1.372109  8.561881       2.125046  1.037819       1.796885  2.866648  0.3706501 1.234215  0.4892245 1.632433       0.6137769 
1 1 1 8  3  35  o 6.850445  0.1861633 47.96337       2.446258  48.12435       3.060007  47.67831       4.071933  6.886446  0.2221761 6.814445  0.2987722 0.7200146E-01  0.3723265 
1 1 1 8  3  36  o 8.454348  0.1767192 73.23722       2.882558  74.29926       3.644228  71.46207       4.711404  8.558962  0.2128896 8.349733  0.2821290 0.2092285      0.3534385 
1 1 1 8  3  37  o 0.8778933 0.2953611 -2.205982      1.356194  -2.620228      1.720877  -1.527016      2.203154  0.7592664 0.3677100 0.9965202 0.4623224 -0.2372538     0.5907221 
1 1 1 8  3  38  o 1.931314  0.3864941 4.594555       1.651976  5.788474       2.061119  2.449831       2.762494  2.268610  0.4697334 1.594018  0.6138903 0.6745921      0.7729882 
1 1 1 8  3  39  o 3.035061  0.2980293 10.01699       1.713237  7.269917       2.321681  13.30135       2.538589  2.531347  0.4760600 3.538774  0.3586820 -1.007427      0.5960587 
1 1 1 8  3  40  o 2.893312  0.4080226 11.13067       2.140427  6.699124       3.732620  13.30186       2.612670  2.258883  0.7271899 3.527740  0.3703036 -1.268857      0.8160453 
1 1 1 8  3  41  o 6.205957  0.2686557 44.38964       2.965717  32.30999       5.081851  50.62851       3.652143  5.408437  0.4698077 7.003478  0.2607378 -1.595041      0.5373114 
1 1 1 8  3  42  o 1.146207  0.3433308 0.4416426      1.355637  0.2867940      1.824663  0.6324208      2.025319  1.097484  0.4689731 1.194930  0.5015659 -0.9744680E-01 0.6866616 
1 1 1 8  3  43  o 1.697530  0.3465905 3.322939       1.316375  4.509260       1.788689  1.921226       1.944301  1.995029  0.4579723 1.400032  0.5203473 0.5949969      0.6931810 
1 1 1 8  3  44  o 3.083636  0.2924704 10.32328       1.717369  10.29666       2.133779  10.37223       2.893728  3.117024  0.3422782 3.050248  0.4743431 0.6677628E-01  0.5849407 
1 1 1 8  3  45  o 3.631776  0.2239564 13.91569       1.592077  10.46356       2.164062  17.98845       2.350558  3.122609  0.3465150 4.140944  0.2838191 -1.018334      0.4479128 
1 1 1 8  3  46  o 0.9362682 0.3106399 -1.807527      1.391829  -2.792131      1.731185  -0.7816105E-02 2.340529  0.7319516 0.3576745 1.140585  0.5079935 -0.4086331     0.6212797 
1 1 1 8  3  47  o 2.053672  0.3401464 5.081837       1.373126  5.285810       1.937165  4.875861       1.946656  2.102552  0.4722154 2.004791  0.4897049 0.9776044E-01  0.6802928 
1 1 1 8  3  48  o 5.748610  0.1819602 33.98406       2.070130  28.70407       2.721730  41.23080       3.188600  5.226345  0.2603857 6.270874  0.2542389 -1.044529      0.3639205 
1 1 1 8  3  49  o 1.095634  0.3263271 0.3781287E-01  1.358951  1.941045       1.899445  -1.957931      1.945061  1.341602  0.5108847 0.8496664 0.4061458 0.4919361      0.6526542 
1 1 1 8  3  50  o 2.227570  0.3400128 6.060437       1.467892  5.971429       2.009619  6.162242       2.149232  2.221034  0.4672112 2.234106  0.4941140 -0.1307249E-01 0.6800257 
1 1 1 8  3  51  o 1.704633  0.3868855 3.833549       1.496717  3.987640       2.025613  3.648258       2.221241  1.749534  0.5317860 1.659732  0.5620722 0.8980274E-01  0.7737709 
1 1 1 8  3  52  o 2.500943  0.3172625 7.534441       1.532340  7.907442       2.058951  7.071336       2.294199  2.629826  0.3914615 2.372061  0.4993794 0.2577655      0.6345249 
1 1 1 8  3  53  o 2.505665  0.3413726 7.662359       1.670214  6.491534       2.225609  9.171870       2.527090  2.253012  0.5062594 2.758317  0.4580855 -0.5053046     0.6827452 
1 1 1 8  3  54  o 0.9979923 0.3286728 -1.206846      1.697423  -3.779609      2.677597  0.5217637      2.194794  0.8783240 0.4323502 1.117661  0.4951530 -0.2393366     0.6573455 
1 1 1 8  3  55  f 1.425986  0.3593827 1.485081       1.792025  -3.611268      2.613416  6.007889       2.461972  0.8564494 0.4226431 1.995522  0.5813747 -1.139072      0.7187654 
1 1 1 8  3  56  o 1.889864  0.4553933 6.277915       2.024917  6.682102       3.858685  6.124310       2.378771  1.774197  0.7123527 2.005531  0.5675262 -0.2313334     0.9107866 
1 1 1 8  4  -55 f 1.400247  0.4172002 2.468092       1.963737  0.9013295      2.469367  5.163529       3.238909  1.143826  0.5146542 1.656667  0.6567764 -0.5128411     0.8344004 
1 1 1 8  4  -54 o 1.566121  0.4215570 4.033093       1.957093  4.989585       2.452006  2.354190       3.248582  1.775044  0.5905048 1.357198  0.6017850 0.4178451      0.8431140 
1 1 1 8  4  -53 o 1.269916  0.3803812 1.618728       1.693975  0.9242125      2.460391  2.244659       2.335752  1.189208  0.5256806 1.350625  0.5499266 -0.1614170     0.7607624 
1 1 1 8  4  -52 o 1.221173  0.3835933 0.7673165      1.872773  0.1205614      2.974307  1.192163       2.410637  1.201782  0.5501195 1.240563  0.5347372 -0.3878129E-01 0.7671866 
1 1 1 8  4  -51 o 2.961482  0.3375856 10.87340       1.893879  12.58218       2.582837  8.886219       2.785308  3.317089  0.3893228 2.605875  0.5516194 0.7112141      0.6751713 
1 1 1 8  4  -50 o 2.829607  0.3450196 9.763710       1.886550  7.966748       2.591770  11.78876       2.751343  2.487930  0.5366380 3.171283  0.4337901 -0.6833534     0.6900393 
1 1 1 8  4  -49 o 5.385543  0.2269256 31.82874       2.397762  30.06141       3.691840  33.11812       3.153365  5.206578  0.3545361 5.564508  0.2833463 -0.3579302     0.4538513 
1 1 1 8  4  -48 o 2.757916  0.3899206 9.364678       2.103201  12.37702       3.208961  7.096206       2.784704  3.207973  0.5001541 2.307860  0.5983294 0.9001131      0.7798411 
1 1 1 8  4  -47 o 1.440412  0.3831264 1.577772       1.639392  4.503848       2.566720  -0.4384439     2.130612  1.841492  0.6037564 1.039332  0.4718278 0.8021597      0.7662528 
1 1 1 8  4  -46 o 1.137537  0.3628595 -0.9352499     1.748477  1.550801       2.805228  -2.514651      2.235936  1.388547  0.5869478 0.8865266 0.4268027 0.5020205      0.7257191 
1 1 1 8  4  -45 o 2.709205  0.3287343 8.561229       1.741499  8.139287       2.465871  8.981111       2.459843  2.610348  0.4903307 2.808063  0.4379964 -0.1977153     0.6574686 
1 1 1 8  4  -44 f 1.661987  0.4160301 3.360461       1.726195  3.645738       2.533235  3.113173       2.358534  1.712013  0.5994536 1.611960  0.5770439 0.1000526      0.8320603 
1 1 1 8  4  -43 o 1.208912  0.3707475 0.3484678      1.677871  -0.4587230     2.536370  0.9765754      2.237389  1.151738  0.5195846 1.266086  0.5290055 -0.1143485     0.7414951 
1 1 1 8  4  -42 o 1.366782  0.4285339 0.3914033      2.113156  0.7100551      2.437402  -0.5729595     4.240228  1.280895  0.5445504 1.452670  0.6618382 -0.1717753     0.8570677 
1 1 1 8  4  -41 o 2.425460  0.4615028 7.263810       2.287614  6.885197       3.170983  7.674711       3.303428  2.360000  0.6507711 2.490920  0.6545504 -0.1309199     0.9230056 
1 1 1 8  4  -40 o 4.401010  0.3064067 20.75658       2.671154  22.90299       4.135533  19.22012       3.498934  4.578962  0.4515798 4.223057  0.4142655 0.3559046      0.6128134 
1 1 1 8  4  -39 f 3.315909  0.2808270 11.80930       1.852199  11.63251       2.487251  12.02940       2.775141  3.299728  0.3768874 3.332090  0.4164265 -0.3236198E-01 0.5616539 
1 1 1 8  4  -38 o 1.651820  0.3893838 3.145653       1.523826  2.590403       2.266499  3.603674       2.058513  1.550710  0.5642454 1.752930  0.5367550 -0.2022206     0.7787675 
1 1 1 8  4  -37 o 3.002642  0.2876195 9.774933       1.676739  9.943184       2.147770  9.512353       2.683124  3.064330  0.3504468 2.940954  0.4561655 0.1233759      0.5752390 
1 1 1 8  4  -36 o 3.794086  0.2304375 15.03783       1.748549  14.99004       2.462031  15.08647       2.483754  3.788477  0.3249368 3.799695  0.3268360 -0.1121783E-01 0.4608749 
1 1 1 8  4  -35 o 2.093384  0.4004676 5.285959       1.708406  3.893101       3.000991  5.953787       2.077991  1.868678  0.6525586 2.318091  0.4643970 -0.4494127     0.8009353 
1 1 1 8  4  -34 o 2.469324  0.3941807 7.011483       1.883052  6.020001       3.120647  7.579210       2.361415  2.267066  0.6528349 2.671581  0.4419507 -0.4045155     0.7883615 
1 1 1 8  4  -33 o 3.489969  0.3185062 13.33733       2.100703  11.37380       3.424333  14.52218       2.660049  3.239445  0.5285370 3.740493  0.3555748 -0.5010476     0.6370124 
1 1 1 8  4  -32 o 11.35131  0.1674148 131.0736       3.757476  131.3056       4.959123  130.7610       5.757569  11.37753  0.2179348 11.32508  0.2541955 0.5245304E-01  0.3348297 
1 1 1 8  4  -31 o 1.527475  0.3777635 2.378171       1.423297  2.269359       2.019222  2.485620       2.006531  1.505841  0.5344685 1.549109  0.5340081 -0.4326832E-01 0.7555271 
1 1 1 8  4  -30 o 1.425020  0.3933591 1.487610       1.572070  0.9194140      1.961245  2.508820       2.629299  1.240956  0.5044405 1.609084  0.6037096 -0.3681287     0.7867182 
1 1 1 8  4  -29 o 4.520567  0.1969965 21.08152       1.775777  19.30188       2.515363  22.84979       2.507312  4.324143  0.2908510 4.716990  0.2657745 -0.3928466     0.3939929 
1 1 1 8  4  -28 o 3.669113  0.2193406 13.97339       1.604948  13.05430       2.298943  14.84723       2.241620  3.545322  0.3242219 3.792904  0.2955019 -0.2475817     0.4386812 
1 1 1 8  4  -27 o 4.127743  0.1966174 17.50090       1.619089  16.17630       2.297207  18.80841       2.282339  3.967991  0.2894673 4.287496  0.2661623 -0.3195055     0.3932349 
1 1 1 8  4  -26 o 1.818847  0.3523166 3.663393       1.322965  3.344349       1.906212  3.959877       1.837584  1.744259  0.5125380 1.893435  0.4835420 -0.1491762     0.7046332 
1 1 1 8  4  -25 f 2.705177  0.3015133 7.781512       1.563900  8.082313       2.059591  7.371913       2.403371  2.799018  0.3679132 2.611336  0.4777876 0.1876817      0.6030266 
1 1 1 8  4  -24 o 9.801872  0.1825886 97.40179       3.576073  93.65960       5.093847  101.0386       5.021588  9.612768  0.2649521 9.990975  0.2513062 -0.3782072     0.3651773 
1 1 1 8  4  -23 o 3.419588  0.2370080 11.74137       1.607491  10.59259       2.113648  13.31742       2.475713  3.225511  0.3276455 3.613666  0.3425487 -0.3881550     0.4740160 
1 1 1 8  4  -22 o 1.252053  0.3505401 0.9619732      1.299659  1.149251       1.723935  0.7153849      1.978174  1.260996  0.4851452 1.243109  0.5061104 0.1788628E-01  0.7010803 
1 1 1 8  4  -21 o 6.332598  0.1771784 40.08165       2.219066  37.97046       2.898219  43.07297       3.449829  6.136354  0.2361516 6.528842  0.2641992 -0.3924880     0.3543568 
1 1 1 8  4  -20 o 2.250387  0.3315645 5.614913       1.448361  6.911191       1.907738  3.851124       2.225324  2.602987  0.3664518 1.897787  0.5526780 0.7051996      0.6631289 
1 1 1 8  4  -19 o 2.141784  0.3209718 4.791380       1.325139  5.895460       2.036379  3.980472       1.745196  2.356256  0.4485057 1.927312  0.4592758 0.4289443      0.6419436 
1 1 1 8  4  -18 o 1.121225  0.3221700 -0.2653014     1.225340  1.834086       1.924439  -1.696787      1.589101  1.436035  0.5203225 0.8064165 0.3800509 0.6296181      0.6443401 
1 1 1 8  4  -17 o 6.027402  0.2735541 35.86174       2.887182  34.45173       3.326709  40.16522       5.811844  5.829907  0.2853141 6.224897  0.4668225 -0.3949895     0.5471082 
1 1 1 8  4  -16 o 5.339362  0.2954564 30.35121       2.811571  31.65570       3.344176  27.20599       5.192721  5.581161  0.2995950 5.097563  0.5093337 0.4835973      0.5909128 
1 1 1 8  4  -15 f 4.288519  0.3148366 18.75716       2.700365  18.75716       2.700365  0.000000       0.000000  4.288519  0.3148366 ?         ?         ?              ?         
1 1 1 8  4  -14 o 0.8909968 0.2897277 -1.217592      1.187270  -1.696360      1.621474  -0.6642193     1.743237  0.8133731 0.3835040 0.9686205 0.4343882 -0.1552474     0.5794553 
1 1 1 8  4  -13 o 2.657449  0.3224743 7.518517       1.674767  8.244758       2.431305  6.862779       2.310282  2.803802  0.4335729 2.511095  0.4774655 0.2927079      0.6449487 
1 1 1 8  4  -12 o 7.760090  0.3281741 62.08249       5.093321  62.08249       5.093321  0.000000       0.000000  7.760090  0.3281741 ?         ?         ?              ?         
1 1 1 8  4  -11 o 4.352634  0.3583789 19.69179       3.119784  19.69179       3.119784  0.000000       0.000000  4.352634  0.3583789 ?         ?         ?              ?         
1 1 1 8  4  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  4  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  4  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  4  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  4  -6  o 1.280280  0.4941327 1.286639       1.792828  0.000000       0.000000  1.286639       1.792828  ?         ?         1.280280  0.4941327 ?              ?         
1 1 1 8  4  -5  o 3.846298  0.3501135 15.32827       2.693282  0.000000       0.000000  15.32827       2.693282  ?         ?         3.846298  0.3501135 ?              ?         
1 1 1 8  4  -4  o 3.538407  0.3486607 12.95205       2.467407  0.000000       0.000000  12.95205       2.467407  ?         ?         3.538407  0.3486607 ?              ?         
1 1 1 8  4  -3  o 2.558931  0.2970941 6.960545       1.485718  6.677213       2.131478  7.228292       2.072028  2.484989  0.4452232 2.632872  0.3934920 -0.1478834     0.5941883 
1 1 1 8  4  -2  o 2.048799  0.3031600 4.786246       1.185728  3.344837       1.918995  5.676417       1.508053  1.747285  0.5144886 2.350312  0.3208197 -0.6030273     0.6063199 
1 1 1 8  4  -1  o 1.776103  0.4169680 3.422226       1.455806  0.000000       0.000000  3.422226       1.455806  ?         ?         1.776103  0.4169680 ?              ?         
1 1 1 8  4  0   o 7.458957  0.2393691 56.47313       3.570887  0.000000       0.000000  56.47313       3.570887  ?         ?         7.458957  0.2393691 ?              ?         
1 1 1 8  4  1   o 2.154807  0.3744340 4.533411       1.479575  7.008125       2.844108  3.615161       1.732464  2.494452  0.5809148 1.815163  0.4725901 0.6792890      0.7488680 
1 1 1 8  4  2   f 1.882566  0.3580664 3.334790       1.210210  5.310979       2.549087  2.759743       1.375061  2.170285  0.5772344 1.594847  0.4238476 0.5754375      0.7161329 
1 1 1 8  4  3   o 3.637067  0.2699463 13.49434       1.963626  0.000000       0.000000  13.49434       1.963626  ?         ?         3.637067  0.2699463 ?              ?         
1 1 1 8  4  4   o 9.360334  0.2577315 90.89197       4.779223  91.09586       7.270359  90.73682       6.342033  9.345989  0.3889561 9.374679  0.3382534 -0.2868938E-01 0.5154631 
1 1 1 8  4  5   o 5.729792  0.2802457 34.35120       3.203214  34.32470       4.696790  34.37424       4.379855  5.718385  0.4106745 5.741198  0.3814408 -0.2281237E-01 0.5604914 
1 1 1 8  4  6   o 2.589232  0.5623768 7.567890       2.828883  0.000000       0.000000  7.567890       2.828883  ?         ?         2.589232  0.5623768 ?              ?         
1 1 1 8  4  7   o 8.032846  0.2640103 67.50755       4.221366  64.59518       6.189118  70.04099       5.772463  7.851414  0.3941404 8.214279  0.3513676 -0.3628654     0.5280207 
1 1 1 8  4  8   o 5.278676  0.4476111 29.64094       4.725587  29.64094       4.725587  0.000000       0.000000  5.278676  0.4476111 ?         ?         ?              ?         
1 1 1 8  4  9   o 1.460931  0.5681760 1.750431       2.384383  1.750431       2.384383  0.000000       0.000000  1.460931  0.5681760 ?         ?         ?              ?         
1 1 1 8  4  10  o 1.978613  0.5786597 4.452440       2.434875  4.452440       2.434875  0.000000       0.000000  1.978613  0.5786597 ?         ?         ?              ?         
1 1 1 8  4  11  o 1.688264  0.4477332 2.629192       2.220887  4.210443       2.620027  -1.407275      4.186065  1.933219  0.6078197 1.443309  0.6575828 0.4899099      0.8954663 
1 1 1 8  4  12  o 2.522705  0.4757419 7.060430       2.206579  6.689088       2.541946  8.195790       4.444741  2.447455  0.5342927 2.597955  0.7873072 -0.1504993     0.9514837 
1 1 1 8  4  13  o 1.727203  0.3984184 3.202252       1.593543  2.638526       2.411225  3.639405       2.123345  1.634463  0.5836285 1.819943  0.5425189 -0.1854804     0.7968369 
1 1 1 8  4  14  o 1.720911  0.3854418 2.512731       1.761079  5.610121       2.522421  -0.4328803     2.459842  2.246921  0.5625762 1.194901  0.5270386 1.052020       0.7708837 
1 1 1 8  4  15  o 6.127709  0.2981217 39.76547       3.287172  41.04713       3.921993  36.73939       6.026444  6.346303  0.3089983 5.909116  0.5099277 0.4371862      0.5962434 
1 1 1 8  4  16  o 6.305338  0.1865074 40.24452       2.272835  40.31056       3.727324  40.20543       2.867666  6.299329  0.2958509 6.311347  0.2271834 -0.1201820E-01 0.3730148 
1 1 1 8  4  17  o 3.480502  0.3018512 12.53056       2.073726  15.08036       2.974983  10.12078       2.892153  3.835279  0.3878444 3.125724  0.4626372 0.7095544      0.6037023 
1 1 1 8  4  18  o 1.621747  0.3489045 2.918151       1.395352  -0.3218172     2.631510  4.185416       1.645767  1.262270  0.5512486 1.981225  0.4278578 -0.7189556     0.6978089 
1 1 1 8  4  19  o 4.376984  0.1954427 19.39439       1.708031  19.64693       2.357564  19.11539       2.477972  4.408607  0.2673820 4.345361  0.2851284 0.6324577E-01  0.3908854 
1 1 1 8  4  20  o 6.792814  0.1605835 46.49066       2.181398  46.92155       3.112413  46.07463       3.058226  6.823525  0.2280649 6.762103  0.2261298 0.6142187E-01  0.3211671 
1 1 1 8  4  21  o 1.605063  0.3809709 2.633733       1.443227  1.284551       2.656165  3.198907       1.719138  1.478229  0.5919027 1.731896  0.4797986 -0.2536676     0.7619419 
1 1 1 8  4  22  o 1.504960  0.3622091 2.263580       1.475455  -3.072080      3.415804  3.487462       1.635944  1.205564  0.5646852 1.804355  0.4537759 -0.5987903     0.7244183 
1 1 1 8  4  23  o 2.448586  0.3336676 6.337445       1.558513  5.938575       2.038029  6.899223       2.418672  2.361614  0.4478790 2.535558  0.4947127 -0.1739435     0.6673352 
1 1 1 8  4  24  o 4.193749  0.1905418 17.83731       1.596605  16.83662       2.245567  18.86035       2.270521  4.073434  0.2756356 4.314064  0.2631533 -0.2406297     0.3810835 
1 1 1 8  4  25  o 5.085293  0.2325421 26.38223       2.354997  30.04118       3.453445  23.20172       3.219758  5.417051  0.3187569 4.753534  0.3386699 0.6635170      0.4650841 
1 1 1 8  4  26  o 1.231610  0.3393166 1.111792       1.237201  -2.124485      2.777428  1.912910       1.381873  1.103085  0.5142154 1.360136  0.4428606 -0.2570510     0.6786332 
1 1 1 8  4  27  o 4.170236  0.3016758 17.73749       2.142778  19.79333       4.464876  17.12229       2.442434  4.261908  0.5238119 4.078563  0.2994233 0.1833448      0.6033517 
1 1 1 8  4  28  o 2.021424  0.4423681 4.461902       2.072675  2.437070       2.771441  7.031734       3.122221  1.609957  0.6161430 2.432890  0.6349220 -0.8229332     0.8847362 
1 1 1 8  4  29  o 0.9598615 0.2885991 -0.5100934     1.097024  1.133531       1.505939  -2.368475      1.601302  1.181621  0.4537152 0.7381023 0.3567918 0.4435185      0.5771983 
1 1 1 8  4  30  o 1.003572  0.3185450 -0.7664740     1.365543  -1.916696      2.066463  0.1251372      1.819384  0.9231446 0.4345535 1.083999  0.4658829 -0.1608543     0.6370899 
1 1 1 8  4  31  o 1.433425  0.4114974 1.323275       1.751963  1.235648       2.132405  1.505278       3.073197  1.333334  0.5315435 1.533515  0.6283168 -0.2001812     0.8229948 
1 1 1 8  4  32  f 6.195680  0.1791289 39.45388       2.178150  37.28786       3.369300  41.00905       2.854944  6.035771  0.2791110 6.355588  0.2246011 -0.3198166     0.3582577 
1 1 1 8  4  33  o 1.371902  0.3658442 1.437214       1.314817  2.422085       2.268850  0.9392245      1.613340  1.567965  0.5654512 1.175840  0.4643627 0.3921254      0.7316883 
1 1 1 8  4  34  o 1.407294  0.3291148 1.348852       1.503407  3.979124       1.823657  -4.230762      2.656103  1.891392  0.4809942 0.9231953 0.4493448 0.9681969      0.6582295 
1 1 1 8  4  35  o 3.902812  0.2496346 16.30435       1.850110  17.37890       2.333568  14.48589       3.035703  4.109792  0.2839034 3.695833  0.4106927 0.4139588      0.4992691 
1 1 1 8  4  36  o 2.009167  0.3903451 4.640369       1.877819  1.210187       2.726530  7.735624       2.590001  1.412469  0.5865422 2.605865  0.5152140 -1.193396      0.7806903 
1 1 1 8  4  37  o 1.625238  0.3905105 2.275731       1.628751  0.4331481      2.074796  5.234692       2.629248  1.172772  0.5005881 2.077704  0.5995043 -0.9049326     0.7810211 
1 1 1 8  4  38  o 1.747605  0.4892471 1.277973       2.104502  -0.1576193     2.326596  7.738712       4.935675  1.150352  0.5097116 2.344859  0.8352515 -1.194508      0.9784943 
1 1 1 8  4  39  o 4.010063  0.3031836 16.11738       2.325710  22.90565       4.082056  12.85485       2.829934  4.571745  0.4464439 3.448380  0.4103280 1.123365       0.6063672 
1 1 1 8  4  40  o 3.265048  0.3181804 11.72838       2.047858  12.36274       2.734880  10.91874       3.089684  3.393526  0.4029556 3.136571  0.4925259 0.2569551      0.6363607 
1 1 1 8  4  41  o 1.420810  0.3523810 1.487030       1.407604  -0.4584373     1.893506  3.890155       2.104470  1.014659  0.4540410 1.826960  0.5390141 -0.8123013     0.7047619 
1 1 1 8  4  42  o 1.440598  0.3725185 2.118121       1.444826  2.817868       1.874243  1.093235       2.268264  1.577913  0.5158551 1.303284  0.5375626 0.2746295      0.7450369 
1 1 1 8  4  43  o 3.059856  0.2805586 10.17211       1.687144  7.935926       2.311707  12.72071       2.467911  2.677668  0.4316643 3.442045  0.3584948 -0.7643771     0.5611173 
1 1 1 8  4  44  o 5.655234  0.1898581 33.51540       2.147332  33.41737       3.024627  33.61500       3.049093  5.647591  0.2677803 5.662878  0.2692176 -0.1528740E-01 0.3797162 
1 1 1 8  4  45  o 3.053914  0.3206381 10.87867       1.844504  11.31830       2.377439  10.21391       2.923452  3.208521  0.3704883 2.899306  0.5234249 0.3092144      0.6412762 
1 1 1 8  4  46  o 1.389975  0.3230771 0.5416184E-01  1.575597  -5.408988      2.256888  5.248387       2.200639  0.7318182 0.3662462 2.048132  0.5323336 -1.316314      0.6461543 
1 1 1 8  4  47  o 1.586537  0.3978130 2.817820       1.663951  1.274960       2.224417  4.777979       2.507255  1.272412  0.5292017 1.900662  0.5941095 -0.6282502     0.7956259 
1 1 1 8  4  48  o 1.436074  0.3954551 2.193941       1.604993  1.612726       2.052380  3.108961       2.575161  1.294765  0.5196406 1.577384  0.5962488 -0.2826185     0.7909102 
1 1 1 8  4  49  o 3.493397  0.2483552 13.49237       1.732402  12.51083       2.411502  14.53917       2.490373  3.354236  0.3594712 3.632557  0.3427851 -0.2783210     0.4967103 
1 1 1 8  4  50  o 1.110589  0.3490500 0.8442080E-01  1.617565  -1.733756      2.652387  1.161060       2.041052  1.016209  0.4824981 1.204969  0.5045187 -0.1887609     0.6981000 
1 1 1 8  4  51  o 2.138893  0.3584947 5.923363       1.524809  6.875236       2.097956  4.857495       2.220030  2.375018  0.4582745 1.902768  0.5514149 0.4722503      0.7169895 
1 1 1 8  4  52  o 2.222997  0.3363338 6.354618       1.559812  9.808276       2.237885  3.091539       2.175263  2.922074  0.3829274 1.523921  0.5530354 1.398153       0.6726676 
1 1 1 8  4  53  o 1.561167  0.3829506 3.427666       1.489329  4.007467       2.028809  2.750069       2.193247  1.692738  0.5351957 1.429596  0.5478780 0.2631420      0.7659013 
1 1 1 8  4  54  o 1.008039  0.3350153 -0.8301086     1.626001  0.7579007      2.728636  -1.704509      2.024764  1.169922  0.5322064 0.8461550 0.4070594 0.3237673      0.6700306 
1 1 1 8  4  55  o 1.569545  0.3701721 3.590883       1.803758  -0.8352861     2.882863  6.438363       2.312280  1.048117  0.4991842 2.090974  0.5467402 -1.042857      0.7403443 
1 1 1 8  5  -53 o 1.691834  0.4315466 4.798905       1.877097  4.205538       2.603651  5.441115       2.708694  1.593232  0.6001709 1.790436  0.6202619 -0.1972038     0.8630932 
1 1 1 8  5  -52 o 1.791883  0.3914487 4.163700       1.927614  8.918584       2.871545  0.2636065      2.600657  2.462100  0.5907111 1.121666  0.5137984 1.340434       0.7828974 
1 1 1 8  5  -51 o 2.491780  0.3541290 7.936173       1.730605  6.129781       2.372509  9.990288       2.529963  2.109230  0.5549278 2.874331  0.4400961 -0.7651007     0.7082580 
1 1 1 8  5  -50 o 2.997682  0.3561471 10.98017       2.066541  13.20049       3.268902  9.502080       2.667124  3.253129  0.5024241 2.742235  0.5049090 0.5108943      0.7122943 
1 1 1 8  5  -49 o 3.513202  0.3726250 15.49350       2.605850  14.91638       3.501660  16.20979       3.901066  3.470450  0.5044966 3.555954  0.5485259 -0.8550477E-01 0.7452499 
1 1 1 8  5  -48 o 6.249133  0.2085387 42.51009       2.507969  40.41686       4.068854  43.79264       3.184937  6.056136  0.3359283 6.442131  0.2471959 -0.3859949     0.4170775 
1 1 1 8  5  -47 o 2.069800  0.4331975 5.974911       1.949358  5.081280       2.877609  6.732794       2.650047  1.892741  0.6397557 2.246858  0.5842541 -0.3541167     0.8663949 
1 1 1 8  5  -46 o 1.298461  0.3681893 -0.3802841E-01 1.743240  -3.395809      2.354223  4.037863       2.593777  0.8538483 0.4172108 1.743074  0.6067855 -0.8892255     0.7363786 
1 1 1 8  5  -45 o 1.046896  0.3416518 -0.8829310     1.666405  -1.083717      2.296241  -0.6595321     2.422098  1.013602  0.4708461 1.080191  0.4951845 -0.6658876E-01 0.6833035 
1 1 1 8  5  -44 o 4.664762  0.2223747 23.34860       2.074603  23.56726       2.941206  23.13210       2.926710  4.687243  0.3137458 4.642282  0.3152232 0.4496050E-01  0.4447495 
1 1 1 8  5  -43 o 1.377243  0.4133201 1.400311       1.988368  1.826376       2.773970  0.9500668      2.851590  1.425589  0.5917764 1.328898  0.5771782 0.9669125E-01  0.8266401 
1 1 1 8  5  -42 o 1.363175  0.3800900 1.514963       1.566471  2.924353       2.361902  0.4081840      2.093036  1.579394  0.5757976 1.146955  0.4963172 0.4324396      0.7601800 
1 1 1 8  5  -41 o 1.763401  0.4711385 3.041190       2.036267  2.115044       2.356424  5.771769       4.046141  1.459591  0.5656173 2.067212  0.7536333 -0.6076211     0.9422771 
1 1 1 8  5  -40 o 5.024458  0.2499171 26.47290       2.471611  25.03098       3.189487  28.64036       3.910443  4.876244  0.3270435 5.172673  0.3779905 -0.2964292     0.4998342 
1 1 1 8  5  -39 f 1.844738  0.4916364 2.676428       2.177509  1.381552       2.478906  7.051223       4.556431  1.387774  0.5659572 2.301701  0.8040634 -0.9139272     0.9832729 
1 1 1 8  5  -38 o 1.748755  0.3707426 3.512959       1.641123  0.4718225      2.569116  5.609322       2.133041  1.283801  0.5527084 2.213708  0.4942811 -0.9299068     0.7414852 
1 1 1 8  5  -37 o 2.256262  0.3919729 6.154575       1.762800  5.108458       2.707350  6.924484       2.322598  2.049109  0.6130014 2.463414  0.4886721 -0.4143045     0.7839459 
1 1 1 8  5  -36 o 6.582088  0.1741787 44.64367       2.292749  44.49909       3.258976  44.78534       3.226147  6.570202  0.2480119 6.593975  0.2446284 -0.2377224E-01 0.3483575 
1 1 1 8  5  -35 o 2.866318  0.3120022 8.925871       1.730910  7.386548       2.300189  10.93557       2.628234  2.556049  0.4671654 3.176588  0.4136882 -0.6205389     0.6240043 
1 1 1 8  5  -34 o 2.285084  0.4169169 6.392660       1.948548  4.957952       2.974427  7.471263       2.579006  2.022096  0.6489561 2.548073  0.5235787 -0.5259774     0.8338338 
1 1 1 8  5  -33 o 5.380296  0.2210087 29.47446       2.290519  32.13288       3.854043  28.02270       2.848084  5.541150  0.3477656 5.219441  0.2728342 0.3217082      0.4420174 
1 1 1 8  5  -32 o 2.809335  0.3686171 8.640834       2.015667  10.53659       2.992543  7.066498       2.727082  3.128941  0.4782039 2.489729  0.5611020 0.6392119      0.7372343 
1 1 1 8  5  -31 o 2.976266  0.3056910 9.687307       1.712304  10.65953       2.240967  8.323377       2.654290  3.205472  0.3495533 2.747061  0.5015979 0.4584117      0.6113820 
1 1 1 8  5  -30 o 1.693196  0.3874088 3.063648       1.498381  2.604776       2.030942  3.611767       2.219674  1.580757  0.5374457 1.805635  0.5581169 -0.2248782     0.7748176 
1 1 1 8  5  -29 o 4.923332  0.2022017 24.56675       1.979729  21.92903       2.641337  27.94817       2.990600  4.625350  0.2855283 5.221314  0.2863838 -0.5959640     0.4044034 
1 1 1 8  5  -28 o 1.693991  0.3731065 3.152528       1.397582  2.970818       1.912706  3.360669       2.047089  1.647848  0.5195127 1.740135  0.5356682 -0.9228659E-01 0.7462130 
1 1 1 8  5  -27 o 2.312582  0.3312173 5.874844       1.523815  3.075294       2.069825  9.187815       2.251637  1.670152  0.5419127 2.955012  0.3809860 -1.284860      0.6624347 
1 1 1 8  5  -26 o 1.132669  0.3264103 -2.373819      1.523884  -6.764554      2.072042  2.798959       2.249013  0.6468219 0.3271505 1.618517  0.5649312 -0.9716948     0.6528206 
1 1 1 8  5  -25 o 3.411030  0.2769804 11.38558       1.810419  8.048216       2.256627  17.41319       3.032708  2.752530  0.4099186 4.069530  0.3726115 -1.317001      0.5539609 
1 1 1 8  5  -24 o 8.013347  0.1752630 65.21721       2.767752  63.71262       3.600717  67.38995       4.326982  7.913673  0.2274997 8.113021  0.2666690 -0.1993480     0.3505260 
1 1 1 8  5  -23 o 3.408750  0.2697463 12.11723       1.838447  11.99245       2.563903  12.24928       2.637576  3.391995  0.3779343 3.425504  0.3849909 -0.3350925E-01 0.5394927 
1 1 1 8  5  -22 o 1.240076  0.3579844 0.4914643      1.449500  1.737805       2.147420  -0.5516620     1.964568  1.434703  0.5439595 1.045449  0.4655312 0.3892542      0.7159687 
1 1 1 8  5  -21 o 1.523602  0.3545720 2.230437       1.475580  3.884726       1.826760  -0.8754545     2.503046  1.888191  0.4820687 1.159012  0.5200915 0.7291789      0.7091441 
1 1 1 8  5  -20 o 6.772727  0.2153104 45.62133       2.864881  41.49739       3.661541  52.13127       4.600408  6.393465  0.2863503 7.151990  0.3216173 -0.7585258     0.4306207 
1 1 1 8  5  -19 o 4.666163  0.2479858 22.99921       2.206368  19.16280       3.521969  25.47736       2.830656  4.318033  0.4078210 5.014294  0.2822587 -0.6962609     0.4959717 
1 1 1 8  5  -18 o 1.388986  0.3615691 1.603788       1.312690  1.997486       2.009639  1.310805       1.733637  1.482893  0.5324636 1.295078  0.4892967 0.1878157      0.7231382 
1 1 1 8  5  -17 o 1.983236  0.4827028 3.866518       2.016484  3.980989       2.241748  3.381270       4.615527  1.925917  0.5529463 2.040556  0.7913649 -0.1146394     0.9654056 
1 1 1 8  5  -16 o 3.239487  0.4180091 10.76777       2.708270  10.76777       2.708270  0.000000       0.000000  3.239487  0.4180091 ?         ?         ?              ?         
1 1 1 8  5  -15 o 3.872998  0.6000730 15.80652       4.648163  15.80652       4.648163  0.000000       0.000000  3.872998  0.6000730 ?         ?         ?              ?         
1 1 1 8  5  -14 o 1.843811  0.7228973 2.520921       3.883667  2.520921       3.883667  0.000000       0.000000  1.843811  0.7228973 ?         ?         ?              ?         
1 1 1 8  5  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  5  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  5  -11 o 2.382395  0.5324739 6.160282       2.473319  0.000000       0.000000  6.160282       2.473319  ?         ?         2.382395  0.5324739 ?              ?         
1 1 1 8  5  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  5  -9  o 5.693068  0.3340849 33.08517       3.803936  0.000000       0.000000  33.08517       3.803936  ?         ?         5.693068  0.3340849 ?              ?         
1 1 1 8  5  -8  o 4.130354  0.2734838 17.61428       2.244880  17.05193       3.334684  18.08035       3.035802  4.062419  0.4104308 4.198288  0.3615524 -0.1358685     0.5469676 
1 1 1 8  5  -7  o 2.572260  0.4677235 7.103854       2.317574  0.000000       0.000000  7.103854       2.317574  ?         ?         2.572260  0.4677235 ?              ?         
1 1 1 8  5  -6  o 0.7459007 0.3577667 -2.112509      1.537976  0.000000       0.000000  -2.112509      1.537976  ?         ?         0.7459007 0.3577667 ?              ?         
1 1 1 8  5  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  5  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  5  -3  o 3.592427  0.3106933 13.22142       2.232286  0.000000       0.000000  13.22142       2.232286  ?         ?         3.592427  0.3106933 ?              ?         
1 1 1 8  5  -2  o 1.450880  0.3590907 2.072800       1.263234  1.841365       2.094586  2.205098       1.583655  1.444858  0.5394748 1.456902  0.4740794 -0.1204467E-01 0.7181813 
1 1 1 8  5  -1  f 2.248582  0.4240994 5.795097       1.946542  6.351057       2.573828  5.052195       2.975250  2.384307  0.5508285 2.112857  0.6450033 0.2714496      0.8481989 
1 1 1 8  5  0   o 8.328715  0.2465171 71.65430       4.096855  70.76007       5.976457  72.44700       5.626978  8.270013  0.3613330 8.387418  0.3354416 -0.1174049     0.4930341 
1 1 1 8  5  1   o 6.070031  0.3419243 37.98143       4.150983  0.000000       0.000000  37.98143       4.150983  ?         ?         6.070031  0.3419243 ?              ?         
1 1 1 8  5  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  5  3   o 5.809661  0.3860601 35.02774       4.485757  0.000000       0.000000  35.02774       4.485757  ?         ?         5.809661  0.3860601 ?              ?         
1 1 1 8  5  4   o 4.697501  0.4533755 23.17185       4.259464  23.17185       4.259464  0.000000       0.000000  4.697501  0.4533755 ?         ?         ?              ?         
1 1 1 8  5  5   o 7.426480  0.2644691 56.49370       3.911629  62.40460       5.864514  51.75647       5.250099  7.771508  0.3773086 7.081452  0.3706937 0.6900558      0.5289382 
1 1 1 8  5  6   o 2.100052  0.6867580 4.835849       3.321743  4.835849       3.321743  0.000000       0.000000  2.100052  0.6867580 ?         ?         ?              ?         
1 1 1 8  5  7   o 4.755029  0.4613819 23.61496       4.387769  23.61496       4.387769  0.000000       0.000000  4.755029  0.4613819 ?         ?         ?              ?         
1 1 1 8  5  8   o 2.915712  0.6500146 9.512378       3.693806  9.512378       3.693806  0.000000       0.000000  2.915712  0.6500146 ?         ?         ?              ?         
1 1 1 8  5  9   o 3.440941  0.5591592 12.52995       3.848067  12.52995       3.848067  0.000000       0.000000  3.440941  0.5591592 ?         ?         ?              ?         
1 1 1 8  5  10  o 1.658922  0.6601274 1.852463       3.283327  1.852463       3.283327  0.000000       0.000000  1.658922  0.6601274 ?         ?         ?              ?         
1 1 1 8  5  11  o 1.296973  0.5448594 0.4279763      2.393340  0.4279763      2.393340  0.000000       0.000000  1.296973  0.5448594 ?         ?         ?              ?         
1 1 1 8  5  12  o 3.224870  0.4637547 10.76242       2.991097  10.76242       2.991097  0.000000       0.000000  3.224870  0.4637547 ?         ?         ?              ?         
1 1 1 8  5  13  o 2.965207  0.3681921 9.148342       2.013510  9.811217       3.505420  8.821948       2.459774  3.000493  0.6050262 2.929922  0.4197679 0.7057095E-01  0.7363843 
1 1 1 8  5  14  o 2.243928  0.4127154 1.496829       2.110562  13.01458       4.439646  -1.866145      2.398979  3.443367  0.6687723 1.044489  0.4838178 2.398878       0.8254309 
1 1 1 8  5  15  o 5.979932  0.2143732 36.23577       2.563261  36.90637       3.674540  35.60016       3.577408  6.033441  0.3045144 5.926424  0.3018185 0.1070175      0.4287464 
1 1 1 8  5  16  o 4.726975  0.2547600 22.80902       2.404167  24.21632       3.386863  21.37966       3.413303  4.877356  0.3472028 4.576596  0.3729085 0.3007598      0.5095199 
1 1 1 8  5  17  o 7.909304  0.1866145 63.91465       2.854600  60.33568       4.599267  66.15727       3.640715  7.715832  0.2980409 8.102776  0.2246585 -0.3869438     0.3732289 
1 1 1 8  5  18  o 1.702229  0.3995031 2.778510       1.481876  3.408450       2.735930  2.516981       1.762851  1.838556  0.6237962 1.565902  0.4992888 0.2726544      0.7990062 
1 1 1 8  5  19  o 4.001904  0.2659871 17.84960       1.907654  12.52189       3.221576  20.72645       2.367320  3.476923  0.4632798 4.526886  0.2614734 -1.049963      0.5319742 
1 1 1 8  5  20  o 3.042875  0.2544934 9.587956       1.530186  8.381616       2.240153  10.64317       2.095139  2.854675  0.3923657 3.231075  0.3242170 -0.3764000     0.5089868 
1 1 1 8  5  21  o 7.548577  0.1798278 58.05968       2.666145  59.32238       3.480749  56.26715       4.147203  7.658970  0.2272335 7.438184  0.2787780 0.2207856      0.3596557 
1 1 1 8  5  22  o 2.498318  0.3406749 6.873124       1.545113  6.309659       2.728297  7.139172       1.874729  2.367486  0.5806252 2.629150  0.3565276 -0.2616642     0.6813498 
1 1 1 8  5  23  o 3.420681  0.3998748 12.25530       2.735688  12.25530       2.735688  0.000000       0.000000  3.420681  0.3998748 ?         ?         ?              ?         
1 1 1 8  5  24  o 2.552724  0.3504515 7.820611       1.641492  5.158916       2.728065  9.331178       2.055159  2.109240  0.6112638 2.996207  0.3429601 -0.8869677     0.7009031 
1 1 1 8  5  25  o 2.884264  0.3200097 8.709668       1.777833  9.866324       3.008844  8.089242       2.203650  3.004592  0.5007076 2.763935  0.3986436 0.2406566      0.6400194 
1 1 1 8  5  26  o 1.743217  0.4302101 3.234905       1.963772  1.363926       2.953953  4.716647       2.628786  1.478674  0.6119826 2.007761  0.6048141 -0.5290875     0.8604201 
1 1 1 8  5  27  o 2.996293  0.3363518 9.980137       1.885954  9.084438       3.020597  10.55239       2.414382  2.825818  0.5542671 3.166767  0.3812062 -0.3409488     0.6727036 
1 1 1 8  5  28  o 7.618114  0.1602527 58.94476       2.439666  60.52929       3.537423  57.50741       3.369144  7.714170  0.2292808 7.522058  0.2239509 0.1921124      0.3205054 
1 1 1 8  5  29  o 3.163849  0.2830921 10.05209       1.746448  8.555747       2.191424  12.65672       2.891235  2.861358  0.3829342 3.466339  0.4170444 -0.6049809     0.5661842 
1 1 1 8  5  30  o 1.896423  0.3901548 4.178605       1.589405  2.868843       2.702793  4.870971       1.965097  1.693980  0.6161968 2.098867  0.4787323 -0.4048874     0.7803096 
1 1 1 8  5  31  o 1.571341  0.4170666 2.136476       1.835800  3.325325       2.576034  0.9096315      2.616874  1.762369  0.6052034 1.380313  0.5740270 0.3820561      0.8341332 
1 1 1 8  5  32  o 0.8285043 0.2807037 -2.327918      1.272457  -1.796102      2.054063  -2.659102      1.620943  0.9324114 0.4371073 0.7245973 0.3523002 0.2078140      0.5614073 
1 1 1 8  5  33  o 2.485370  0.3657061 6.812605       1.701730  6.292658       2.118093  7.759330       2.858101  2.380387  0.4615645 2.590353  0.5673816 -0.2099667     0.7314121 
1 1 1 8  5  34  o 1.440764  0.3976684 1.759030       1.709281  2.645511       2.268444  0.5945726      2.599889  1.575159  0.5656989 1.306369  0.5590577 0.2687900      0.7953368 
1 1 1 8  5  35  o 0.9596763 0.3172394 -1.588777      1.498307  -1.841567      2.003380  -1.267908      2.257086  0.8996024 0.4248079 1.019750  0.4712765 -0.1201477     0.6344787 
1 1 1 8  5  36  o 4.399355  0.2541429 20.79057       2.198545  21.86368       2.912525  19.36917       3.352015  4.560724  0.3193052 4.237986  0.3954726 0.3227382      0.5082857 
1 1 1 8  5  37  o 4.423489  0.2573248 20.33055       2.248144  17.85980       2.912673  23.97176       3.535896  4.105058  0.3547664 4.741920  0.3728337 -0.6368628     0.5146496 
1 1 1 8  5  38  o 1.224631  0.4113871 -3.441445      2.782854  -1.099170      3.362683  -8.531930      4.957315  1.279701  0.5854740 1.169562  0.5780810 0.1101391      0.8227742 
1 1 1 8  5  39  o 4.081846  0.2512299 17.27506       1.993800  16.19826       2.508751  19.12124       3.284936  3.934308  0.3188300 4.229383  0.3883469 -0.2950757     0.5024598 
1 1 1 8  5  40  o 7.394476  0.1927794 56.43519       2.764150  55.67768       3.497469  57.69564       4.511551  7.360078  0.2375973 7.428873  0.3036498 -0.6879473E-01 0.3855588 
1 1 1 8  5  41  o 1.202189  0.3337175 0.8168675E-01  1.419815  -2.695305      2.005000  2.874920       2.010855  0.8261766 0.3993360 1.578201  0.5347900 -0.7520245     0.6674351 
1 1 1 8  5  42  f 1.599081  0.3320397 2.071840       1.484399  6.119874       2.204285  -1.287163      2.007941  2.262406  0.5004252 0.9357567 0.4365501 1.326649       0.6640793 
1 1 1 8  5  43  o 5.064543  0.1960756 27.02116       1.984014  28.10978       2.887313  26.04732       2.730857  5.158549  0.2798571 4.970537  0.2747045 0.1880116      0.3921512 
1 1 1 8  5  44  o 2.607281  0.3890694 8.378192       1.916222  8.284702       2.376560  8.551909       3.239564  2.691099  0.4415594 2.523463  0.6407225 0.1676357      0.7781388 
1 1 1 8  5  45  o 2.062513  0.4178221 5.568227       1.816705  4.914692       2.494684  6.306138       2.650838  1.931844  0.5907823 2.193182  0.5909969 -0.2613384     0.8356441 
1 1 1 8  5  46  o 0.7968262 0.2754709 -3.498949      1.484307  -1.792677      2.050038  -5.379029      2.151919  0.8896153 0.4229138 0.7040371 0.3531015 0.1855782      0.5509417 
1 1 1 8  5  47  o 2.137355  0.3884648 5.881454       1.668543  6.689088       2.480276  5.213799       2.255113  2.273696  0.5511606 2.001013  0.5475779 0.2726834      0.7769296 
1 1 1 8  5  48  o 3.214240  0.2714523 11.69452       1.743541  12.36015       2.505804  11.06982       2.427536  3.307816  0.3787702 3.120664  0.3889454 0.1871517      0.5429046 
1 1 1 8  5  49  o 1.133694  0.3546236 -0.4031874     1.665596  -2.352584      2.217927  2.118054       2.522344  0.8765179 0.4227646 1.390870  0.5694750 -0.5143520     0.7092473 
1 1 1 8  5  50  f 1.190948  0.3654539 0.5869861      1.651320  -0.6351931     2.239921  2.042073       2.444047  1.017032  0.4698308 1.364865  0.5598976 -0.3478330     0.7309079 
1 1 1 8  5  51  o 1.168206  0.3644136 0.3684130      1.688018  -0.9459134     2.238990  2.099291       2.569412  0.9770582 0.4575019 1.359354  0.5673456 -0.3822955     0.7288271 
1 1 1 8  5  52  o 2.873784  0.3006231 10.14186       1.727129  10.44877       2.486540  9.855764       2.400777  2.913822  0.4266801 2.833746  0.4236049 0.8007550E-01  0.6012462 
1 1 1 8  5  53  o 1.085975  0.3523692 0.3154290      1.715690  0.1297590      2.742660  0.4347969      2.199100  1.106392  0.5141603 1.065558  0.4819703 0.4083347E-01  0.7047384 
1 1 1 8  6  -51 o 1.002479  0.3343047 -1.121485      1.845509  -4.134748      3.046675  0.6249934      2.319473  0.8999677 0.4463181 1.104991  0.4978339 -0.2050232     0.6686093 
1 1 1 8  6  -50 o 1.992260  0.4056912 4.963385       1.881866  10.69176       3.190951  1.908519       2.330239  2.696689  0.6063638 1.287831  0.5391330 1.408858       0.8113824 
1 1 1 8  6  -49 f 1.846112  0.3508932 4.696504       1.907415  -1.778187      3.104775  8.621661       2.417404  1.072633  0.5128387 2.619592  0.4790623 -1.546960      0.7017865 
1 1 1 8  6  -48 o 1.355149  0.4029641 1.635073       1.972678  -0.3642631     3.027487  3.110235       2.600514  1.176335  0.5444041 1.533964  0.5942594 -0.3576295     0.8059281 
1 1 1 8  6  -47 o 2.083789  0.4261300 6.067651       1.874453  5.906827       2.578351  6.247936       2.729888  2.064047  0.5931255 2.103531  0.6120043 -0.3948331E-01 0.8522601 
1 1 1 8  6  -46 o 2.203340  0.4619170 6.631580       2.073424  5.673244       2.514026  8.669919       3.666478  2.038928  0.5856140 2.367752  0.7145106 -0.3288245     0.9238340 
1 1 1 8  6  -45 o 2.155978  0.3921558 5.608318       2.151802  0.5319210      2.907314  11.75788       3.199900  1.263455  0.5641884 3.048502  0.5448267 -1.785047      0.7843115 
1 1 1 8  6  -44 o 4.617599  0.2772362 23.88866       2.555431  21.99570       3.538550  25.95195       3.694331  4.415577  0.4006893 4.819622  0.3832594 -0.4040446     0.5544724 
1 1 1 8  6  -43 o 1.994056  0.3850026 5.012948       1.739061  2.451454       2.422848  7.735080       2.497665  1.475423  0.5730379 2.512688  0.5143302 -1.037265      0.7700052 
1 1 1 8  6  -42 o 1.002408  0.3275777 -1.413271      1.635589  0.2683598      2.128609  -3.837322      2.555651  1.124242  0.4932478 0.8805742 0.4312019 0.2436676      0.6551553 
1 1 1 8  6  -41 o 5.315293  0.1978793 29.54692       2.080107  24.03428       2.805724  36.27490       3.099614  4.754395  0.2950664 5.876191  0.2637435 -1.121797      0.3957585 
1 1 1 8  6  -40 o 7.914305  0.2118612 66.56931       3.335531  67.90960       4.524284  64.97336       4.936999  8.027919  0.2817844 7.800692  0.3164462 0.2272272      0.4237224 
1 1 1 8  6  -39 o 2.247019  0.4623128 6.551428       2.207771  5.760772       3.022624  7.455666       3.232446  2.103077  0.6514909 2.390961  0.6561189 -0.2878842     0.9246255 
1 1 1 8  6  -38 o 1.654175  0.4298867 2.626672       1.894727  1.233027       2.432386  4.777174       3.021527  1.347049  0.5562427 1.961302  0.6555946 -0.6142526     0.8597734 
1 1 1 8  6  -37 o 2.739513  0.3477523 8.496658       1.831123  8.880964       2.701268  8.169925       2.490724  2.790956  0.5024085 2.688070  0.4809495 0.1028855      0.6955046 
1 1 1 8  6  -36 o 7.437180  0.2396388 59.22572       3.363556  54.60700       5.649478  61.76194       4.186400  7.142155  0.3955023 7.732203  0.2707120 -0.5900483     0.4792777 
1 1 1 8  6  -35 o 1.807236  0.3379386 2.606843       1.666064  7.835805       2.498991  -1.576956      2.235333  2.625273  0.4940800 0.9891995 0.4611886 1.636074       0.6758772 
1 1 1 8  6  -34 o 1.265104  0.3630715 0.2240106      1.582997  2.774025       2.368859  -1.833565      2.127873  1.595385  0.5774036 0.9348225 0.4403280 0.6605629      0.7261430 
1 1 1 8  6  -33 o 1.694390  0.4043922 3.316474       1.617376  3.396323       2.449096  3.254715       2.153870  1.711774  0.5899737 1.677005  0.5532300 0.3476906E-01  0.8087845 
1 1 1 8  6  -32 o 3.773165  0.2881446 15.23442       2.021524  15.75807       3.594148  14.99211       2.444903  3.768510  0.4768659 3.777819  0.3235866 -0.9308815E-02 0.5762893 
1 1 1 8  6  -31 o 3.300892  0.3069114 11.71270       1.919040  12.01587       3.287797  11.55604       2.363409  3.292764  0.4992458 3.309020  0.3571162 -0.1625586E-01 0.6138228 
1 1 1 8  6  -30 o 1.229699  0.3658775 0.5596052      1.548332  -1.129183      2.731261  1.359334       1.879520  1.161795  0.5300357 1.297603  0.5045071 -0.1358082     0.7317550 
1 1 1 8  6  -29 o 1.829268  0.3678809 3.772358       1.414965  3.398795       2.071774  4.098942       1.937130  1.747387  0.5390521 1.911149  0.5007678 -0.1637619     0.7357619 
1 1 1 8  6  -28 o 2.251035  0.3424819 5.603118       1.495733  5.811884       2.152905  5.408332       2.079572  2.292255  0.4847516 2.209814  0.4839329 0.8244109E-01  0.6849637 
1 1 1 8  6  -27 o 4.350942  0.2030715 19.38547       1.762791  19.57863       2.589880  19.21874       2.406172  4.367674  0.2964828 4.334210  0.2775790 0.3346348E-01  0.4061430 
1 1 1 8  6  -26 o 2.480456  0.3430609 6.880872       1.620047  7.577850       2.095292  5.844874       2.554550  2.691904  0.3891840 2.269008  0.5650656 0.4228952      0.6861219 
1 1 1 8  6  -25 f 3.404195  0.2943425 11.87161       1.861587  11.29594       2.229873  13.19558       3.381675  3.302110  0.3376436 3.506280  0.4822312 -0.2041700     0.5886850 
1 1 1 8  6  -24 o 3.319320  0.3150479 11.77015       2.077993  11.84450       2.794725  11.67823       3.107558  3.343671  0.4179126 3.294969  0.4715611 0.4870272E-01  0.6300958 
1 1 1 8  6  -23 o 4.924811  0.2312243 24.76405       2.177080  23.72604       2.685499  26.75409       3.718389  4.802100  0.2796172 5.047523  0.3683380 -0.2454228     0.4624486 
1 1 1 8  6  -22 o 1.455611  0.5745748 1.727532       2.468941  1.727532       2.468941  0.000000       0.000000  1.455611  0.5745748 ?         ?         ?              ?         
1 1 1 8  6  -21 o 2.413585  0.5478212 6.677604       2.583905  6.677604       2.583905  0.000000       0.000000  2.413585  0.5478212 ?         ?         ?              ?         
1 1 1 8  6  -20 o 3.804759  0.4650920 15.54034       3.539126  15.54034       3.539126  0.000000       0.000000  3.804759  0.4650920 ?         ?         ?              ?         
1 1 1 8  6  -19 o 4.097774  0.4352222 19.84820       2.938149  16.75270       5.614820  21.01546       3.447893  3.712921  0.7808768 4.482625  0.3845842 -0.7697043     0.8704445 
1 1 1 8  6  -18 o 1.386232  0.4556111 -2.918592      3.034423  -1.195757      4.553988  -4.294298      4.069423  1.531750  0.6931393 1.240714  0.5915098 0.2910368      0.9112222 
1 1 1 8  6  -17 o 1.703734  0.5208824 0.3126863      3.399362  -5.392613      6.185773  2.781167       4.068830  1.554089  0.7375816 1.853378  0.7356952 -0.2992892     1.041765  
1 1 1 8  6  -16 o 2.525217  0.4573450 8.240977       2.395666  2.725694       4.943118  9.934109       2.738812  1.964003  0.7998754 3.086432  0.4436859 -1.122429      0.9146901 
1 1 1 8  6  -15 o 2.432206  0.4755722 6.990303       2.358069  4.791790       4.361389  7.898453       2.803103  2.169573  0.7837375 2.694839  0.5389166 -0.5252664     0.9511444 
1 1 1 8  6  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  6  -13 o 1.019872  0.4670344 -1.354082      2.146651  -1.354082      2.146651  0.000000       0.000000  1.019872  0.4670344 ?         ?         ?              ?         
1 1 1 8  6  -12 o 3.860069  0.4130341 15.30235       3.188680  15.30235       3.188680  0.000000       0.000000  3.860069  0.4130341 ?         ?         ?              ?         
1 1 1 8  6  -11 o 4.140125  0.3940062 17.54854       3.262470  17.54854       3.262470  0.000000       0.000000  4.140125  0.3940062 ?         ?         ?              ?         
1 1 1 8  6  -10 o 2.191862  0.4199208 5.285741       1.888581  4.603147       2.894533  5.791735       2.492127  2.072651  0.6367908 2.311072  0.5475687 -0.2384212     0.8398417 
1 1 1 8  6  -9  o 2.494647  0.3982294 6.569260       1.930438  8.322190       2.993651  5.321503       2.525712  2.776503  0.5584555 2.212791  0.5678680 0.5637114      0.7964588 
1 1 1 8  6  -8  o 9.069883  0.2420184 84.21061       4.361970  76.40079       6.321146  91.31022       6.026885  8.655192  0.3651650 9.484573  0.3177204 -0.8293810     0.4840369 
1 1 1 8  6  -7  o 4.723935  0.2631398 22.70394       2.482141  24.31925       3.629193  21.28427       3.402334  4.881405  0.3717365 4.566466  0.3725347 0.3149390      0.5262795 
1 1 1 8  6  -6  o 2.091641  0.3741239 4.853080       1.671721  2.387109       2.471110  6.934024       2.270013  1.625979  0.5895408 2.557303  0.4607781 -0.9313248     0.7482478 
1 1 1 8  6  -5  o 2.198874  0.4412668 5.140891       1.873113  0.000000       0.000000  5.140891       1.873113  ?         ?         2.198874  0.4412668 ?              ?         
1 1 1 8  6  -4  f 3.732273  0.3076140 14.12976       2.296199  0.000000       0.000000  14.12976       2.296199  ?         ?         3.732273  0.3076140 ?              ?         
1 1 1 8  6  -3  o 6.314627  0.3399276 40.57611       4.293032  0.000000       0.000000  40.57611       4.293032  ?         ?         6.314627  0.3399276 ?              ?         
1 1 1 8  6  -2  o 1.587526  0.5114993 2.574075       1.846452  0.000000       0.000000  2.574075       1.846452  ?         ?         1.587526  0.5114993 ?              ?         
1 1 1 8  6  -1  o 1.061443  0.3156419 -0.5670282     1.345507  -4.466606      2.352323  1.329207       1.640341  0.8428013 0.4129151 1.280086  0.4775149 -0.4372843     0.6312838 
1 1 1 8  6  0   o 2.551637  0.3114772 6.849005       1.541040  7.810084       2.169598  5.870432       2.189254  2.761961  0.3927640 2.341313  0.4835377 0.4206481      0.6229545 
1 1 1 8  6  1   o 6.068779  0.3650423 37.58651       4.430723  37.58651       4.430723  0.000000       0.000000  6.068779  0.3650423 ?         ?         ?              ?         
1 1 1 8  6  2   o 1.494508  0.3985259 1.695711       1.715535  2.830020       2.142633  -0.3302064     2.863472  1.671728  0.5517992 1.317288  0.5751601 0.3544396      0.7970518 
1 1 1 8  6  3   o 3.724604  0.2378975 14.11159       1.772133  14.03247       2.501446  14.19131       2.510930  3.714064  0.3367532 3.735144  0.3361223 -0.2108026E-01 0.4757951 
1 1 1 8  6  4   o 3.848577  0.2322313 14.98261       1.782527  16.61049       2.616668  13.57305       2.434884  4.043625  0.3235547 3.653529  0.3332235 0.3900959      0.4644626 
1 1 1 8  6  5   o 3.657243  0.3708930 13.68942       2.533074  13.26783       3.057966  14.61120       4.521677  3.593924  0.4254355 3.720563  0.6076604 -0.1266387     0.7417860 
1 1 1 8  6  6   o 0.9364877 0.4382082 -1.924898      2.048174  0.000000       0.000000  -1.924898      2.048174  ?         ?         0.9364877 0.4382082 ?              ?         
1 1 1 8  6  7   o 4.089650  0.4742377 17.28629       3.878933  0.000000       0.000000  17.28629       3.878933  ?         ?         4.089650  0.4742377 ?              ?         
1 1 1 8  6  8   o 4.727934  0.4271393 22.96105       4.038973  0.000000       0.000000  22.96105       4.038973  ?         ?         4.727934  0.4271393 ?              ?         
1 1 1 8  6  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  6  10  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  6  11  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  6  12  o 3.805488  0.7248722 16.08505       5.315516  16.08505       5.315516  0.000000       0.000000  3.805488  0.7248722 ?         ?         ?              ?         
1 1 1 8  6  13  o 1.446948  0.6677843 -2.859874      4.508717  -2.859874      4.508717  0.000000       0.000000  1.446948  0.6677843 ?         ?         ?              ?         
1 1 1 8  6  14  o 1.916883  0.8510028 -0.6281475     6.515931  -0.6281475     6.515931  0.000000       0.000000  1.916883  0.8510028 ?         ?         ?              ?         
1 1 1 8  6  15  o 4.484940  0.2575539 20.59720       2.308307  21.77760       3.329615  19.50491       3.202948  4.609416  0.3611754 4.360464  0.3672714 0.2489514      0.5151078 
1 1 1 8  6  16  o 5.960764  0.2915930 37.23539       3.109761  35.90605       5.821686  37.76614       3.678545  5.836298  0.4987482 6.085231  0.3022519 -0.2489333     0.5831861 
1 1 1 8  6  17  o 2.338722  0.4183091 6.152387       1.966394  5.366532       2.763120  6.958802       2.799030  2.182417  0.6095899 2.495027  0.5730009 -0.3126099     0.8366181 
1 1 1 8  6  18  o 0.9508088 0.3226544 -3.270212      1.773067  -2.894818      2.546667  -3.623366      2.470076  0.9858680 0.4694373 0.9157497 0.4427776 0.7011831E-01  0.6453087 
1 1 1 8  6  19  o 4.435398  0.2919055 20.89506       2.556314  22.24527       3.434302  19.21753       3.828006  4.618548  0.3717945 4.252247  0.4501156 0.3663011      0.5838109 
1 1 1 8  6  20  o 4.427077  0.2440372 20.46864       2.080462  20.08435       3.414325  20.69559       2.623817  4.369660  0.3906855 4.484494  0.2925433 -0.1148343     0.4880745 
1 1 1 8  6  21  o 3.529416  0.2716416 13.25219       1.896188  12.04062       2.806082  14.27034       2.572366  3.363231  0.4171705 3.695601  0.3480308 -0.3323696     0.5432832 
1 1 1 8  6  22  o 3.235013  0.2978848 11.15318       1.900755  11.30919       2.943805  11.04163       2.489175  3.237449  0.4546488 3.232577  0.3850140 0.4872561E-02  0.5957695 
1 1 1 8  6  23  o 1.703155  0.4541534 2.836444       2.108296  3.546026       3.144211  2.256782       2.841828  1.816204  0.6640092 1.590106  0.6197684 0.2260979      0.9083067 
1 1 1 8  6  24  o 5.276955  0.2499994 29.67635       2.453705  30.98211       3.012136  27.10072       4.230421  5.496396  0.2740101 5.057514  0.4182312 0.4388819      0.4999989 
1 1 1 8  6  25  o 2.201646  0.3515999 5.408838       1.477530  5.316576       2.404814  5.464786       1.872684  2.163643  0.5534933 2.239650  0.4337454 -0.7600760E-01 0.7031997 
1 1 1 8  6  26  o 1.033906  0.3228913 -0.8577794     1.427300  -3.344833      2.292243  0.7170674      1.824052  0.8830379 0.4268597 1.184774  0.4845885 -0.3017361     0.6457826 
1 1 1 8  6  27  o 2.629947  0.3449312 8.200883       1.617195  9.476860       1.988813  5.710625       2.778400  3.029983  0.3281888 2.229911  0.6067967 0.8000720      0.6898624 
1 1 1 8  6  28  o 1.762515  0.3925457 2.900096       1.613269  5.517615       2.613663  1.289055       2.050492  2.196071  0.5846940 1.328959  0.5239288 0.8671117      0.7850913 
1 1 1 8  6  29  o 2.226396  0.4085629 5.697729       1.878513  7.321992       2.679443  4.127654       2.634369  2.544440  0.5430647 1.908352  0.6105532 0.6360880      0.8171257 
1 1 1 8  6  30  o 1.603622  0.4872597 -0.6246939     2.356222  -2.156342      2.640457  5.362620       5.220544  1.052519  0.4941073 2.154726  0.8399678 -1.102206      0.9745193 
1 1 1 8  6  31  o 1.638662  0.4345747 2.762212       1.931911  3.123158       2.729744  2.399997       2.734533  1.697008  0.6189618 1.580316  0.6101697 0.1166928      0.8691494 
1 1 1 8  6  32  o 1.898485  0.4579147 4.399297       2.174111  2.685168       3.468827  5.508285       2.790129  1.677189  0.6747010 2.119780  0.6192915 -0.4425906     0.9158294 
1 1 1 8  6  33  o 2.250561  0.4088874 6.293511       1.986487  8.814016       2.727975  3.448244       2.898398  2.762899  0.5125519 1.738223  0.6372175 1.024677       0.8177748 
1 1 1 8  6  34  o 1.763796  0.4218965 3.563715       1.886569  5.088037       2.563586  1.762988       2.786335  2.049377  0.5921565 1.478216  0.6011134 0.5711613      0.8437930 
1 1 1 8  6  35  o 1.101304  0.3389391 -0.9116279     1.431249  1.636965       2.354059  -2.406201      1.802709  1.406945  0.5592423 0.7956636 0.3831017 0.6112810      0.6778783 
1 1 1 8  6  36  o 2.691412  0.3231648 8.389515       1.587463  6.694995       2.586079  9.414105       2.010914  2.389763  0.5521715 2.993062  0.3359293 -0.6032989     0.6463295 
1 1 1 8  6  37  o 6.378239  0.2058529 42.31940       2.529452  42.40841       3.183934  42.16711       4.164806  6.420676  0.2479438 6.335801  0.3286724 0.8487558E-01  0.4117058 
1 1 1 8  6  38  o 1.281770  0.4228539 -0.9253863     1.887311  -1.172136      2.052866  0.4219765      4.797049  0.9733049 0.4496850 1.590235  0.7162439 -0.6169301     0.8457079 
1 1 1 8  6  39  o 2.770775  0.4256547 9.103205       2.346702  6.366272       3.045147  13.10551       3.682404  2.213078  0.6470963 3.328472  0.5531673 -1.115394      0.8513094 
1 1 1 8  6  40  o 6.404029  0.2198472 43.80465       2.791422  44.67789       3.740229  42.70670       4.193950  6.504750  0.2874998 6.303308  0.3326785 0.2014413      0.4396943 
1 1 1 8  6  41  o 2.356259  0.4092598 6.594253       2.016836  11.42566       3.240484  3.539371       2.576738  3.037804  0.5537632 1.674714  0.6027609 1.363089       0.8185196 
1 1 1 8  6  42  o 1.024500  0.3262708 -0.5292820     1.458987  -1.890827      2.198757  0.5418056      1.950176  0.9240681 0.4389110 1.124932  0.4828743 -0.2008640     0.6525416 
1 1 1 8  6  43  o 1.773843  0.4400534 4.039915       1.915085  3.241823       2.493899  5.186883       2.989706  1.611829  0.5910522 1.935857  0.6521083 -0.3240277     0.8801067 
1 1 1 8  6  44  o 4.188746  0.2346374 19.12907       1.959129  17.65957       2.790619  20.55721       2.751060  4.013194  0.3476805 4.364298  0.3151778 -0.3511047     0.4692747 
1 1 1 8  6  45  o 4.057881  0.2642280 18.35457       2.109502  18.82948       3.296649  18.02528       2.745089  4.063675  0.4056240 4.052087  0.3387253 0.1158810E-01  0.5284559 
1 1 1 8  6  46  o 1.079985  0.3473245 -0.3028284     1.648275  -0.7853491     2.320012  0.1889544      2.342172  1.028740  0.4762637 1.131230  0.5056778 -0.1024892     0.6946490 
1 1 1 8  6  47  o 1.134930  0.3432783 0.1114219      1.543508  -2.239661      2.249470  2.203238       2.121818  0.8919615 0.4290847 1.377900  0.5359536 -0.4859381     0.6865566 
1 1 1 8  6  48  f 3.680415  0.3097433 16.46045       2.105691  14.44433       3.545450  17.55915       2.617297  3.374299  0.5253611 3.986531  0.3282675 -0.6122327     0.6194867 
1 1 1 8  6  49  o 2.240478  0.4207549 7.680448       2.049736  5.100958       3.272616  9.345556       2.629356  1.782500  0.6725516 2.698456  0.5057798 -0.9159565     0.8415099 
1 1 1 8  6  50  o 1.156704  0.3361129 -1.636112      1.623233  4.183442       2.413378  -6.443708      2.193534  1.659252  0.5848021 0.6541560 0.3315026 1.005096       0.6722258 
1 1 1 8  6  51  o 1.811102  0.3995818 5.144602       2.087717  0.4505237      3.122264  8.940434       2.807682  1.176345  0.5473078 2.445858  0.5823371 -1.269513      0.7991635 
1 1 1 8  7  -49 o 1.092234  0.3578309 0.8621822E-01  1.861515  -0.4868386     2.836232  0.5198918      2.467314  1.072847  0.5062612 1.111621  0.5058373 -0.3877306E-01 0.7156618 
1 1 1 8  7  -48 o 3.180807  0.3528921 13.25050       2.162462  15.24452       3.071985  11.29192       3.044564  3.509411  0.4376781 2.852204  0.5536870 0.6572075      0.7057843 
1 1 1 8  7  -47 o 1.909648  0.4308195 5.424008       1.884956  4.526463       2.677963  6.305339       2.653665  1.738294  0.6156630 2.081001  0.6028106 -0.3427066     0.8616389 
1 1 1 8  7  -46 o 2.088244  0.4245140 6.439399       2.001507  8.137644       2.663542  4.236585       3.033530  2.480107  0.5512720 1.696381  0.6457149 0.7837259      0.8490280 
1 1 1 8  7  -45 f 1.399299  0.3957601 1.809242       1.883604  -0.8444216     2.818777  3.950237       2.531894  1.110959  0.5179337 1.687639  0.5985389 -0.5766807     0.7915201 
1 1 1 8  7  -44 o 1.795262  0.4208328 4.414672       1.782961  3.534686       2.457447  5.392761       2.590810  1.623944  0.5880456 1.966581  0.6021656 -0.3426378     0.8416657 
1 1 1 8  7  -43 o 1.628636  0.4033246 3.530783       1.713207  4.445123       2.177281  2.044382       2.776058  1.839953  0.5495667 1.417319  0.5904739 0.4226334      0.8066492 
1 1 1 8  7  -42 o 1.355902  0.3708159 1.394937       1.652489  -1.220327      2.404624  3.735281       2.274727  1.018053  0.4758770 1.693751  0.5688224 -0.6756978     0.7416319 
1 1 1 8  7  -41 o 3.722149  0.3396956 17.47559       2.189433  11.79398       3.497520  21.13675       2.807590  3.016209  0.6008914 4.428089  0.3170206 -1.411880      0.6793913 
1 1 1 8  7  -40 o 3.276638  0.2917884 12.06005       1.878164  15.01070       2.742163  9.452703       2.577708  3.688203  0.3717479 2.865073  0.4498504 0.8231297      0.5835767 
1 1 1 8  7  -39 o 4.501742  0.2273552 21.81966       2.040498  21.58814       2.993608  22.02056       2.788679  4.465640  0.3351824 4.537845  0.3072691 -0.7220459E-01 0.4547104 
1 1 1 8  7  -38 o 1.882912  0.5844146 4.569038       2.430931  4.569038       2.430931  0.000000       0.000000  1.882912  0.5844146 ?         ?         ?              ?         
1 1 1 8  7  -37 o 2.236999  0.4412436 6.296070       1.959626  5.834185       2.385556  7.254443       3.436289  2.173404  0.5487209 2.300594  0.6911505 -0.1271904     0.8824872 
1 1 1 8  7  -36 o 4.012518  0.2780836 17.18397       2.167246  16.13511       2.725286  18.98839       3.574546  3.882409  0.3509788 4.142627  0.4314347 -0.2602186     0.5561672 
1 1 1 8  7  -35 o 1.782607  0.3987431 3.752564       1.592905  3.916433       2.278670  3.595956       2.227615  1.815957  0.5661756 1.749256  0.5616311 0.6670010E-01  0.7974862 
1 1 1 8  7  -34 o 1.657550  0.4160368 2.350814       2.042681  -1.054925      2.961357  5.442032       2.821304  1.202942  0.5500119 2.112158  0.6243664 -0.9092156     0.8320736 
1 1 1 8  7  -33 f 4.827262  0.2286958 24.52716       2.159064  23.73040       3.391827  25.06994       2.799485  4.736492  0.3580527 4.918033  0.2846143 -0.1815414     0.4573916 
1 1 1 8  7  -32 o 5.953382  0.1987223 36.66655       2.346150  37.18668       3.564544  36.26900       3.116353  5.977509  0.2981629 5.929256  0.2627946 0.4825354E-01  0.3974445 
1 1 1 8  7  -31 o 2.727464  0.4143320 8.059109       2.260151  0.000000       0.000000  8.059109       2.260151  ?         ?         2.727464  0.4143320 ?              ?         
1 1 1 8  7  -30 o 2.331172  0.4324217 5.791720       1.813548  8.923556       3.730594  4.822571       2.075265  2.632435  0.6974353 2.029908  0.5114082 0.6025262      0.8648435 
1 1 1 8  7  -29 o 6.188452  0.2537192 39.50626       3.140259  0.000000       0.000000  39.50626       3.140259  ?         ?         6.188452  0.2537192 ?              ?         
1 1 1 8  7  -28 o 5.265919  0.2262419 29.26357       2.228233  28.30699       3.864339  29.74004       2.727280  5.157110  0.3746613 5.374728  0.2537133 -0.2176185     0.4524837 
1 1 1 8  7  -27 o 3.799724  0.4151638 14.14505       2.229520  13.07576       2.405941  20.64448       5.931635  3.533716  0.3404265 4.065732  0.7573332 -0.5320156     0.8303275 
1 1 1 8  7  -26 f 1.984372  0.4949003 3.788116       1.958462  3.344822       2.141871  6.049019       4.837139  1.730507  0.5502018 2.238238  0.8227900 -0.5077312     0.9898007 
1 1 1 8  7  -25 o 3.214257  0.3578559 10.76215       2.300482  10.76215       2.300482  0.000000       0.000000  3.214257  0.3578559 ?         ?         ?              ?         
1 1 1 8  7  -24 o 2.472800  0.5467154 6.564617       2.608526  5.772943       2.946833  9.430864       5.607112  2.231788  0.6317053 2.713811  0.8924904 -0.4820230     1.093431  
1 1 1 8  7  -23 o 2.884331  0.5479603 9.031214       3.717659  2.490304       4.878052  18.09460       5.742124  1.883554  0.7835520 3.885108  0.7662169 -2.001554      1.095921  
1 1 1 8  7  -22 o 2.093744  0.5877444 4.065745       3.763987  6.059464       5.239204  1.939040       5.411119  2.297428  0.8541126 1.890060  0.8076294 0.4073683      1.175489  
1 1 1 8  7  -21 o 1.670891  0.5288581 -0.3565702     3.637437  -0.8899240     5.083067  0.2031976      5.207413  1.622038  0.7333003 1.719744  0.7622561 -0.9770560E-01 1.057716  
1 1 1 8  7  -20 o 2.728588  0.4796031 9.155099       2.507764  7.325315       4.807286  9.839196       2.939403  2.434159  0.8268707 3.023018  0.4861703 -0.5888596     0.9592063 
1 1 1 8  7  -19 o 2.579002  0.4808843 8.877087       2.523594  4.425711       5.406858  10.11688       2.853470  2.090330  0.8418391 3.067675  0.4650867 -0.9773443     0.9617685 
1 1 1 8  7  -18 o 0.9174935 0.3113977 -2.925196      1.648547  -2.995073      2.257576  -2.845369      2.412968  0.8912534 0.4290240 0.9437335 0.4514560 -0.5248010E-01 0.6227955 
1 1 1 8  7  -17 o 1.476458  0.3993558 1.508083       1.726093  -0.9789057E-02 2.290995  3.500954       2.625103  1.178869  0.5145999 1.774047  0.6108414 -0.5951787     0.7987117 
1 1 1 8  7  -16 o 0.8516645 0.2950197 -3.857214      1.620537  -3.506775      2.033514  -4.467074      2.682601  0.7929088 0.3875015 0.9104201 0.4449597 -0.1175113     0.5900395 
1 1 1 8  7  -15 o 1.806636  0.4420339 3.367410       1.834187  2.848987       2.209640  4.516153       3.289205  1.630806  0.5604859 1.982466  0.6836897 -0.3516595     0.8840678 
1 1 1 8  7  -14 o 1.735157  0.6539098 2.975590       3.091417  2.975590       3.091417  0.000000       0.000000  1.735157  0.6539098 ?         ?         ?              ?         
1 1 1 8  7  -13 f 2.641985  0.4361551 7.994354       2.230807  8.612933       3.516859  7.577898       2.885639  2.706255  0.6564826 2.577715  0.5744177 0.1285400      0.8723102 
1 1 1 8  7  -12 o 3.819489  0.3353830 15.56000       2.536340  15.61576       3.863785  15.51778       3.362156  3.808208  0.5072970 3.830769  0.4388357 -0.2256060E-01 0.6707659 
1 1 1 8  7  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  7  -10 o 1.433018  0.6007718 0.8157582      2.900002  0.8157582      2.900002  0.000000       0.000000  1.433018  0.6007718 ?         ?         ?              ?         
1 1 1 8  7  -9  o 3.690817  0.5007646 14.44516       3.696461  14.44516       3.696461  0.000000       0.000000  3.690817  0.5007646 ?         ?         ?              ?         
1 1 1 8  7  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  7  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  7  -6  o 1.747622  0.6566715 2.716415       3.113131  2.716415       3.113131  0.000000       0.000000  1.747622  0.6566715 ?         ?         ?              ?         
1 1 1 8  7  -5  o 1.071234  0.4545465 0.1484648      1.692673  0.000000       0.000000  0.1484648      1.692673  ?         ?         1.071234  0.4545465 ?              ?         
1 1 1 8  7  -4  o 2.975457  0.3523329 9.960480       1.847732  7.954749       3.223657  10.94184       2.254898  2.679285  0.6146504 3.271628  0.3446141 -0.5923431     0.7046658 
1 1 1 8  7  -3  o 1.193794  0.4899188 0.5984160      1.872232  0.000000       0.000000  0.5984160      1.872232  ?         ?         1.193794  0.4899188 ?              ?         
1 1 1 8  7  -2  o 1.390867  0.6084836 -0.3179796     3.218956  0.000000       0.000000  -0.3179796     3.218956  ?         ?         1.390867  0.6084836 ?              ?         
1 1 1 8  7  -1  o 4.780259  0.2901706 24.49867       2.464215  21.29983       4.534657  25.83914       2.935468  4.515100  0.5021658 5.045419  0.2909043 -0.5303192     0.5803411 
1 1 1 8  7  0   o 3.766301  0.3544573 14.50117       2.669985  0.000000       0.000000  14.50117       2.669985  ?         ?         3.766301  0.3544573 ?              ?         
1 1 1 8  7  1   o 2.140149  0.3652323 5.850497       1.910801  -1.392287      3.604332  8.681805       2.253542  1.372352  0.6192234 2.907946  0.3874800 -1.535594      0.7304645 
1 1 1 8  7  2   o 1.341249  0.3891568 0.8041732      1.678831  -1.453113      3.137856  1.709467       1.987168  1.264292  0.5734305 1.418207  0.5262598 -0.1539154     0.7783136 
1 1 1 8  7  3   o 1.885720  0.4643785 3.354681       2.147413  4.836453       3.351378  2.322558       2.797038  2.119917  0.6896476 1.651522  0.6220738 0.4683949      0.9287570 
1 1 1 8  7  4   o 6.400122  0.4176348 42.30087       5.345828  0.000000       0.000000  42.30087       5.345828  ?         ?         6.400122  0.4176348 ?              ?         
1 1 1 8  7  5   o 3.827874  0.2340222 14.96545       1.791227  15.07323       2.512965  14.85413       2.553886  3.842839  0.3269673 3.812908  0.3349000 0.2993131E-01  0.4680445 
1 1 1 8  7  6   o 1.809175  0.4453363 3.328423       2.007685  2.080234       3.252079  4.097106       2.552081  1.675061  0.6599950 1.943289  0.5980840 -0.2682284     0.8906727 
1 1 1 8  7  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 8  7  8   o 2.610463  0.4551563 7.658412       2.374728  6.292222       3.249035  9.225338       3.479549  2.354701  0.6621919 2.866226  0.6246366 -0.5115252     0.9103125 
1 1 1 8  7  9   o 1.369620  0.5990130 -0.1629580     3.117508  -0.1629580     3.117508  0.000000       0.000000  1.369620  0.5990130 ?         ?         ?              ?         
1 1 1 8  7  10  o 1.876665  0.6883095 3.529972       3.382415  3.529972       3.382415  0.000000       0.000000  1.876665  0.6883095 ?         ?         ?              ?         
1 1 1 8  7  11  o 2.409870  0.4510787 6.309686       2.139920  8.341488       3.623631  5.221665       2.651685  2.674557  0.6768510 2.145182  0.5964568 0.5293753      0.9021574 
1 1 1 8  7  12  o 2.387730  0.5965261 6.527883       2.840468  0.000000       0.000000  6.527883       2.840468  ?         ?         2.387730  0.5965261 ?              ?         
1 1 1 8  7  13  o 2.124954  0.4863774 5.257536       2.363627  5.595062       3.309456  4.906111       3.376913  2.183470  0.6825768 2.066437  0.6930664 0.1170330      0.9727549 
1 1 1 8  7  14  o 1.642878  0.4357930 2.612173       1.938707  2.776256       2.701669  2.437980       2.783661  1.665745  0.6145099 1.620011  0.6180937 0.4573345E-01  0.8715861 
1 1 1 8  7  15  o 2.599087  0.5579508 7.937774       2.830905  10.01073       5.804588  7.290842       3.242692  2.724277  0.9086571 2.473897  0.6477489 0.2503800      1.115902  
1 1 1 8  7  16  o 3.981761  0.4755613 17.20758       3.787142  0.000000       0.000000  17.20758       3.787142  ?         ?         3.981761  0.4755613 ?              ?         
1 1 1 8  7  17  f 2.987367  0.4900573 10.11810       2.751593  13.71364       4.810924  8.370111       3.354413  3.326417  0.7420079 2.648316  0.6403508 0.6781013      0.9801146 
1 1 1 8  7  18  o 1.404233  0.6634820 -3.523407      4.899599  -3.523407      4.899599  0.000000       0.000000  1.404233  0.6634820 ?         ?         ?              ?         
1 1 1 8  7  19  o 1.693151  0.7282485 1.279921       4.451738  1.279921       4.451738  0.000000       0.000000  1.693151  0.7282485 ?         ?         ?              ?         
1 1 1 8  7  20  o 2.830451  0.5069309 9.325691       2.520701  10.13377       5.409397  9.101553       2.848919  2.799078  0.8722802 2.861823  0.5167619 -0.6274462E-01 1.013862  
1 1 1 8  7  21  o 1.609991  0.4704054 1.309919       2.082529  3.160358       4.479802  0.7997880      2.352134  1.907651  0.7669778 1.312331  0.5448577 0.5953195      0.9408108 
1 1 1 8  7  22  o 1.112025  0.3613068 -1.357313      1.804186  -4.607934      3.460743  -0.1441208     2.114224  1.092687  0.5272976 1.131363  0.4940926 -0.3867638E-01 0.7226135 
1 1 1 8  7  23  o 3.372759  0.3590522 12.44230       2.339005  10.55736       3.315382  14.31021       3.300373  3.072044  0.5602483 3.673473  0.4492169 -0.6014287     0.7181044 
1 1 1 8  7  24  o 4.362465  0.2473753 19.92994       2.029449  19.16393       3.481543  20.32418       2.497685  4.270105  0.4076648 4.454824  0.2803349 -0.1847191     0.4947507 
1 1 1 8  7  25  o 4.313257  0.2465247 19.54573       2.076650  20.44469       2.704558  18.25441       3.241477  4.455267  0.3035237 4.171247  0.3885501 0.2840199      0.4930495 
1 1 1 8  7  26  o 1.947492  0.3666154 4.266116       1.518000  2.657715       2.117685  5.966035       2.177099  1.585127  0.5484756 2.309858  0.4866230 -0.7247304     0.7332308 
1 1 1 8  7  27  o 4.463308  0.2689076 21.10201       2.398894  20.75528       3.434318  21.43237       3.352266  4.422211  0.3883033 4.504405  0.3721097 -0.8219433E-01 0.5378152 
1 1 1 8  7  28  o 2.084604  0.6248856 5.287625       2.811238  0.000000       0.000000  5.287625       2.811238  ?         ?         2.084604  0.6248856 ?              ?         
1 1 1 8  7  29  o 4.843027  0.3575189 24.92553       3.462947  0.000000       0.000000  24.92553       3.462947  ?         ?         4.843027  0.3575189 ?              ?         
1 1 1 8  7  30  o 2.019623  0.4735133 5.117796       2.210527  4.790842       3.617703  5.312599       2.792455  1.965385  0.7132098 2.073860  0.6230500 -0.1084758     0.9470267 
1 1 1 8  7  31  o 1.125597  0.3703617 -1.590475      1.994454  -2.524920      3.232538  -1.016096      2.534350  1.140672  0.5389416 1.110522  0.5081468 0.3015077E-01  0.7407235 
1 1 1 8  7  32  o 3.871048  0.2855785 16.39658       2.157638  19.39603       2.973474  13.06090       3.135708  4.287519  0.3467593 3.454578  0.4538482 0.8329413      0.5711569 
1 1 1 8  7  33  o 3.479116  0.2707533 12.90152       1.857471  12.91141       2.869750  12.89438       2.436762  3.461740  0.4144953 3.496492  0.3484581 -0.3475237E-01 0.5415066 
1 1 1 8  7  34  o 1.390504  0.3811130 1.677171       1.525332  2.260916       2.196116  1.133097       2.120179  1.492543  0.5533566 1.288466  0.5241992 0.2040768      0.7622260 
1 1 1 8  7  35  o 2.068974  0.4350860 5.039226       1.901910  4.102984       2.420177  6.551119       3.075486  1.851125  0.5844639 2.286824  0.6446713 -0.4356997     0.8701719 
1 1 1 8  7  36  o 1.574783  0.4969798 0.5519009      2.531064  -0.3335256     2.819971  4.221033       5.740504  1.220617  0.5495191 1.928949  0.8282418 -0.7083311     0.9939596 
1 1 1 8  7  37  o 7.513144  0.1989571 59.70741       2.903211  60.98653       3.720121  57.71480       4.643126  7.663817  0.2427068 7.362471  0.3153239 0.3013458      0.3979143 
1 1 1 8  7  38  o 2.252912  0.3974423 5.383232       2.011455  1.651102       2.507413  12.12079       3.368983  1.373989  0.5657774 3.131834  0.5583344 -1.757845      0.7948845 
1 1 1 8  7  39  o 1.450624  0.4156907 2.102647       1.831975  2.001382       2.308159  2.275036       3.011554  1.399751  0.5545898 1.501497  0.6193749 -0.1017458     0.8313814 
1 1 1 8  7  40  o 1.426028  0.3902112 2.211725       1.587712  2.434617       2.211465  1.974623       2.280870  1.462230  0.5525852 1.389827  0.5510978 0.7240295E-01  0.7804224 
1 1 1 8  7  41  o 2.014675  0.3425612 5.147219       1.678228  8.580144       2.274251  1.042977       2.486696  2.752638  0.4131039 1.276712  0.5465692 1.475926       0.6851224 
1 1 1 8  7  42  o 1.525645  0.3922081 0.6775951      1.824900  -2.497821      2.257196  6.670175       3.100815  0.8860718 0.4271492 2.165218  0.6579152 -1.279146      0.7844162 
1 1 1 8  7  43  o 1.354082  0.3836206 1.601425       1.809789  -1.836720      3.115971  3.351686       2.223222  1.100631  0.5226939 1.607534  0.5616496 -0.5069026     0.7672413 
1 1 1 8  7  44  o 1.014435  0.3342811 -0.9867174     1.656973  -0.8036010     2.268219  -1.196264      2.426396  1.015355  0.4703667 1.013516  0.4751113 0.1839161E-02  0.6685623 
1 1 1 8  7  45  o 1.821985  0.4272301 4.715483       1.872544  5.734511       2.570657  3.563545       2.733163  2.029072  0.5949066 1.614898  0.6133418 0.4141735      0.8544601 
1 1 1 8  7  46  o 1.198363  0.3697777 0.6158142      1.706881  1.922412       2.489130  -0.5439416     2.345092  1.350854  0.5606469 1.045871  0.4823042 0.3049830      0.7395555 
1 1 1 8  7  47  o 3.245111  0.3079253 13.01803       1.828097  9.112812       2.657765  16.52469       2.518492  2.640259  0.5218147 3.849963  0.3270801 -1.209704      0.6158506 
1 1 1 8  7  48  o 1.300773  0.3946474 1.860558       1.889974  0.5118073      3.148381  2.620418       2.363133  1.210226  0.5583554 1.391320  0.5578758 -0.1810941     0.7892947 
1 1 1 8  7  49  o 2.175658  0.4405595 7.718937       2.028373  7.240012       3.030003  8.107843       2.730433  2.043655  0.6548979 2.307660  0.5894740 -0.2640049     0.8811191 
1 1 1 8  8  0   o 8.861042  0.2754401 80.64223       4.874410  80.83521       7.086803  80.46897       6.715117  8.864894  0.3997117 8.857189  0.3790772 0.7704735E-02  0.5508802 
1 1 1 8  8  1   o 2.564934  0.4628895 7.891135       2.417162  9.496621       3.401252  6.252890       3.435776  2.853575  0.6141552 2.276293  0.6927339 0.5772829      0.9257790 
1 1 1 8  8  2   o 2.554947  0.4550190 7.694534       2.139783  7.683062       2.491569  7.726774       4.176853  2.625899  0.4925147 2.483994  0.7652439 0.1419046      0.9100379 
1 1 1 8  8  3   o 3.223175  0.6717161 12.38733       4.189685  0.000000       0.000000  12.38733       4.189685  ?         ?         3.223175  0.6717161 ?              ?         
1 1 1 8  8  4   o 1.375654  0.3847413 1.310196       1.681718  -1.469401      3.043874  2.531447       2.017615  1.202531  0.5526848 1.548778  0.5353904 -0.3462467     0.7694826 
1 1 1 8  8  5   o 1.979404  0.4669271 4.427149       2.183848  5.777329       3.279131  3.350980       2.927543  2.190682  0.6785622 1.768126  0.6415893 0.4225560      0.9338541 
1 1 1 8  8  6   o 1.899576  0.7056999 3.948221       3.575381  3.948221       3.575381  0.000000       0.000000  1.899576  0.7056999 ?         ?         ?              ?         
1 1 1 8  8  7   o 1.991256  0.4937556 4.556619       2.485055  3.260064       3.586348  5.754106       3.446612  1.803270  0.6980679 2.179242  0.6984837 -0.3759725     0.9875112 
1 1 1 8  8  8   o 4.565094  0.3349151 22.62446       3.050981  20.79833       4.275293  24.51957       4.355297  4.364918  0.4897335 4.765270  0.4569832 -0.4003520     0.6698303 
1 1 1 8  8  9   o 1.710680  0.6697264 2.747981       3.329687  2.747981       3.329687  0.000000       0.000000  1.710680  0.6697264 ?         ?         ?              ?         
1 1 1 8  8  10  o 2.066732  0.4215530 5.251222       2.115572  1.235965       3.479679  7.605737       2.664607  1.545742  0.6535696 2.587723  0.5326111 -1.041982      0.8431060 
1 1 1 8  8  11  o 2.337217  0.3873815 4.640970       2.173210  12.62099       3.609275  0.1024057      2.721932  3.384405  0.5332214 1.290029  0.5620788 2.094376       0.7747630 
1 1 1 8  8  12  o 7.540412  0.3610380 59.40879       5.444750  0.000000       0.000000  59.40879       5.444750  ?         ?         7.540412  0.3610380 ?              ?         
1 1 1 8  8  13  o 2.544270  0.4633849 7.438101       2.350503  9.110485       3.687852  6.293921       3.050370  2.771995  0.6721438 2.316545  0.6380635 0.4554493      0.9267699 
1 1 1 8  8  14  o 1.939213  0.4505769 3.434865       2.265847  0.4170218      3.023204  7.302804       3.422622  1.394267  0.5999194 2.484159  0.6724395 -1.089892      0.9011537 
1 1 1 8  8  15  o 3.384616  0.4489730 12.40108       2.714163  14.71947       5.109887  11.48993       3.203413  3.498087  0.7526971 3.271145  0.4896471 0.2269413      0.8979461 
1 1 1 8  8  16  o 3.276808  0.3597553 11.61432       2.282862  13.89755       3.362698  9.662484       3.109102  3.611965  0.4654942 2.941651  0.5486444 0.6703141      0.7195106 
1 1 1 8  8  17  o 4.314877  0.3209173 19.95356       2.712317  18.64073       4.190277  20.90026       3.558325  4.162760  0.5033051 4.466994  0.3982908 -0.3042345     0.6418346 
1 1 1 8  8  18  o 0.9449333 0.4559584 -3.608220      2.586403  -3.608220      2.586403  0.000000       0.000000  0.9449333 0.4559584 ?         ?         ?              ?         
1 1 1 8  8  19  o 1.648166  0.4135408 2.346424       1.812440  0.6370899      2.425776  4.506516       2.726926  1.305030  0.5484071 1.991302  0.6191234 -0.6862717     0.8270817 
1 1 1 8  8  20  o 1.864274  0.4107564 3.684298       1.815697  1.755916       2.507314  5.810612       2.632849  1.479634  0.5806223 2.248913  0.5811722 -0.7692786     0.8215129 
1 1 1 8  8  21  o 2.350680  0.3798216 6.230392       1.860642  9.193658       2.675290  3.454132       2.589498  2.927410  0.4569380 1.773949  0.6068488 1.153461       0.7596432 
1 1 1 8  8  22  o 1.531862  0.4180896 1.943767       1.909390  3.305597       2.590165  0.3229346      2.825760  1.734531  0.6062188 1.329193  0.5759293 0.4053378      0.8361793 
1 1 1 8  8  23  o 2.132060  0.4304581 5.309741       1.933377  6.761326       2.944855  4.210088       2.563132  2.371225  0.6155561 1.892896  0.6018865 0.4783289      0.8609161 
1 1 1 8  8  24  o 1.823445  0.6114894 3.914500       2.628739  0.000000       0.000000  3.914500       2.628739  ?         ?         1.823445  0.6114894 ?              ?         
1 1 1 8  8  25  o 1.927477  0.6170058 4.511646       2.690068  0.000000       0.000000  4.511646       2.690068  ?         ?         1.927477  0.6170058 ?              ?         
1 1 1 8  8  26  o 1.441227  0.6336979 0.5515906      3.530275  0.5515906      3.530275  0.000000       0.000000  1.441227  0.6336979 ?         ?         ?              ?         
1 1 1 8  8  27  o 2.549649  0.5193325 9.611856       3.299810  12.75271       3.966599  2.553287       5.946385  3.234045  0.6359213 1.865254  0.8212364 1.368791       1.038665  
1 1 1 8  8  28  o 4.360931  0.4683629 22.28811       3.912364  20.74737       4.834757  25.21111       6.659218  4.245212  0.5694365 4.476651  0.7437724 -0.2314391     0.9367259 
1 1 1 8  8  29  o 3.484462  0.4435269 13.21951       3.090905  0.000000       0.000000  13.21951       3.090905  ?         ?         3.484462  0.4435269 ?              ?         
1 1 1 8  8  30  o 1.396729  0.4464383 -0.6876520E-01 2.400739  0.5715296      2.730572  -2.249219      5.038917  1.325300  0.5701955 1.468159  0.6870995 -0.1428592     0.8928766 
1 1 1 8  8  31  o 2.170659  0.4280973 5.772587       2.118959  8.489900       2.927215  2.781195       3.071295  2.683764  0.5633074 1.657553  0.6447898 1.026210       0.8561946 
1 1 1 8  8  32  o 5.248378  0.2241111 28.66077       2.285805  27.64465       2.889008  30.36162       3.737741  5.153741  0.2802826 5.343014  0.3497783 -0.1892734     0.4482223 
1 1 1 8  8  33  o 2.552723  0.3390214 7.463742       1.692824  8.363960       2.455298  6.648107       2.337103  2.733809  0.4490617 2.371637  0.5080213 0.3621724      0.6780428 
1 1 1 8  8  34  o 2.154085  0.4317646 5.844014       1.905278  5.211457       2.423103  6.868504       3.083726  2.033172  0.5718963 2.274998  0.6470065 -0.2418258     0.8635292 
1 1 1 8  8  35  o 1.227414  0.3999030 -0.4736312     2.171551  1.060832       2.333503  -10.39128      5.932457  1.267880  0.5356005 1.186949  0.5939879 0.8093095E-01  0.7998060 
1 1 1 8  8  36  o 1.893809  0.4343114 3.786422       1.972364  1.443630       2.427804  8.334281       3.382597  1.330028  0.5529905 2.457590  0.6698560 -1.127562      0.8686228 
1 1 1 8  8  37  o 4.061108  0.2872227 17.59983       2.264958  14.77497       2.819387  22.74069       3.803420  3.645650  0.3866783 4.476565  0.4248145 -0.8309157     0.5744454 
1 1 1 8  8  38  o 1.637644  0.4396671 3.316282       1.955094  3.880998       3.085267  2.937352       2.527303  1.716688  0.6517364 1.558599  0.5903121 0.1580883      0.8793343 
1 1 1 8  8  39  o 2.026018  0.4484082 5.497548       1.983055  4.626865       2.531123  6.881484       3.191108  1.856507  0.5989441 2.195529  0.6674922 -0.3390226     0.8968165 
1 1 1 8  8  40  o 4.087687  0.2711092 18.85710       2.206856  20.16288       3.076065  17.47220       3.167892  4.259725  0.3610637 3.915650  0.4045167 0.3440752      0.5422184 
1 1 1 8  8  41  o 1.555199  0.4128570 3.082736       1.772811  2.238847       2.541369  3.882637       2.474246  1.419266  0.5751921 1.691132  0.5924167 -0.2718652     0.8257139 
1 1 1 8  8  42  o 1.282793  0.3881889 1.293715       1.771187  1.607584       2.577371  1.012850       2.438101  1.328265  0.5620981 1.237320  0.5355448 0.9094441E-01  0.7763778 
1 1 1 8  8  43  o 1.673002  0.4360244 3.995654       1.985756  2.852013       3.146446  4.752699       2.559978  1.516033  0.6298656 1.829972  0.6031075 -0.3139392     0.8720489 
1 1 1 8  8  44  o 1.302079  0.3844101 1.625322       1.707994  2.458317       2.342294  0.6794468      2.495957  1.413686  0.5591300 1.190473  0.5276914 0.2232134      0.7688202 
1 1 1 8  8  45  o 2.049915  0.3991740 6.159985       1.814541  8.164273       2.500212  3.929383       2.637593  2.480254  0.5206123 1.619576  0.6052458 0.8606782      0.7983481 
1 1 1 8  8  46  o 1.072254  0.3508159 -0.2378030     1.802863  -1.342240      2.574940  0.8242589      2.525058  0.9828241 0.4691026 1.161684  0.5217565 -0.1788599     0.7016317 
1 1 1 8  8  47  o 1.379122  0.3781191 1.724714       1.819398  -1.910905      2.540509  5.552559       2.606806  0.9273674 0.4485521 1.830877  0.6088490 -0.9035096     0.7562381 
1 1 1 9  0  -57 o 1.374582  0.4545638 1.357875       2.147979  -2.658319      5.123815  2.214173       2.365911  1.165958  0.6497319 1.583207  0.6358941 0.000000       0.000000  
1 1 1 9  0  -56 o 1.787707  0.5514531 2.362854       2.329003  5.424990       5.452390  1.679444       2.575819  2.087684  0.9037893 1.487730  0.6321130 0.000000       0.000000  
1 1 1 9  0  -55 o 2.153736  0.5453293 5.316051       2.492071  1.195604       5.394261  6.434109       2.809906  1.616864  0.7909434 2.690609  0.7509624 0.000000       0.000000  
1 1 1 9  0  -54 o 1.763794  0.5340002 2.303370       2.245799  3.170642       5.004411  2.084666       2.513062  1.894943  0.8431454 1.632645  0.6555386 0.000000       0.000000  
1 1 1 9  0  -53 o 7.255944  0.3258194 58.85765       4.615890  50.64628       6.678963  66.36577       6.386558  6.690332  0.5057973 7.821556  0.4108553 0.000000       0.000000  
1 1 1 9  0  -52 o 2.012089  0.5601626 3.423907       2.916929  -1.507821      4.578161  6.794014       3.784542  1.316965  0.6811145 2.707213  0.8895007 0.000000       0.000000  
1 1 1 9  0  -51 o 2.143444  0.5824745 3.860437       2.594151  5.680198       4.092512  2.638133       3.354072  2.460907  0.8945000 1.825981  0.7463083 0.000000       0.000000  
1 1 1 9  0  -50 o 2.026791  0.5824411 3.567493       2.880257  2.328300       4.675818  4.325205       3.656289  1.842394  0.8173559 2.211187  0.8299879 0.000000       0.000000  
1 1 1 9  0  -49 o 1.431272  0.6699001 0.3396235      3.507084  0.000000       0.000000  0.3396235      3.507084  1.431272  0.6699001 1.431272  0.6699001 0.000000       0.000000  
1 1 1 9  0  -48 o 5.780340  0.4019604 35.78542       4.595329  0.000000       0.000000  35.78542       4.595329  5.780340  0.4019604 5.780340  0.4019604 0.000000       0.000000  
1 1 1 9  0  -47 o 1.220038  0.6103293 -1.150483      3.384907  0.000000       0.000000  -1.150483      3.384907  1.220038  0.6103293 1.220038  0.6103293 0.000000       0.000000  
1 1 1 9  0  -46 o 1.705164  0.7289902 1.613990       3.465058  0.000000       0.000000  1.613990       3.465058  1.705164  0.7289902 1.705164  0.7289902 0.000000       0.000000  
1 1 1 9  0  -45 o 3.475014  0.4360697 10.34162       2.519808  0.000000       0.000000  10.34162       2.519808  3.475014  0.4360697 3.475014  0.4360697 0.000000       0.000000  
1 1 1 9  0  -44 o 1.686946  0.6614289 1.917078       2.465776  0.000000       0.000000  1.917078       2.465776  1.686946  0.6614289 1.686946  0.6614289 0.000000       0.000000  
1 1 1 9  0  -43 o 2.848939  0.6352034 6.640371       2.506522  0.000000       0.000000  6.640371       2.506522  2.848939  0.6352034 2.848939  0.6352034 0.000000       0.000000  
1 1 1 9  0  -42 o 2.940523  0.6003215 7.145022       2.497305  0.000000       0.000000  7.145022       2.497305  2.940523  0.6003215 2.940523  0.6003215 0.000000       0.000000  
1 1 1 9  0  -41 o 3.690966  0.8737913 11.63618       4.427101  0.000000       0.000000  11.63618       4.427101  3.690966  0.8737913 3.690966  0.8737913 0.000000       0.000000  
1 1 1 9  0  -40 o 4.589618  0.6277153 18.37326       4.666016  0.000000       0.000000  18.37326       4.666016  4.589618  0.6277153 4.589618  0.6277153 0.000000       0.000000  
1 1 1 9  0  -39 f 2.383117  0.6256704 4.361747       2.920872  3.591974       4.170431  5.102894       4.092154  2.225757  0.8655086 2.540477  0.9037414 0.000000       0.000000  
1 1 1 9  0  -38 f 3.132827  0.9289451 7.924982       4.162134  0.000000       0.000000  7.924982       4.162134  3.132827  0.9289451 3.132827  0.9289451 0.000000       0.000000  
1 1 1 9  0  -37 o 2.337575  0.5965044 3.914337       2.850923  0.8234844      4.027694  7.017871       4.035948  1.711576  0.7589556 2.963575  0.9204652 0.000000       0.000000  
1 1 1 9  0  -36 o 8.192727  0.2865738 69.29343       4.669034  70.36007       6.609786  68.23116       6.596257  8.257904  0.4023881 8.127550  0.4081444 0.000000       0.000000  
1 1 1 9  0  -35 o 2.519044  0.6321760 4.975983       2.825998  5.067209       3.976417  4.882884       4.017022  2.538692  0.8946309 2.499397  0.8934323 0.000000       0.000000  
1 1 1 9  0  -34 o 3.873372  0.5537129 12.74309       3.038849  14.65664       4.269848  10.77901       4.325862  4.147913  0.6750261 3.598832  0.8779132 0.000000       0.000000  
1 1 1 9  0  -33 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -32 o 3.475134  0.7111434 9.927338       3.493842  0.000000       0.000000  9.927338       3.493842  3.475134  0.7111434 3.475134  0.7111434 0.000000       0.000000  
1 1 1 9  0  -31 o 7.036549  0.3049358 51.09884       4.245871  55.55800       6.196017  47.15117       5.829835  7.331008  0.4258788 6.742089  0.4365440 0.000000       0.000000  
1 1 1 9  0  -30 o 3.257840  0.6004972 8.673229       2.860858  6.102855       4.099571  11.11319       3.994215  2.813848  0.9255974 3.701833  0.7652825 0.000000       0.000000  
1 1 1 9  0  -29 o 10.22226  0.4026865 106.4283       8.203716  106.4283       8.203716  0.000000       0.000000  10.22226  0.4026865 10.22226  0.4026865 0.000000       0.000000  
1 1 1 9  0  -28 o 12.62039  0.2750260 161.6121       6.926030  160.3324       9.849364  162.8638       9.741300  12.56908  0.3926770 12.67170  0.3851779 0.000000       0.000000  
1 1 1 9  0  -27 o 2.283247  0.5983993 3.589681       2.649683  3.301789       3.753789  3.875565       3.740679  2.220259  0.8380994 2.346234  0.8543515 0.000000       0.000000  
1 1 1 9  0  -26 o 1.368533  0.6511277 -0.8665947     3.433556  0.000000       0.000000  -0.8665947     3.433556  1.368533  0.6511277 1.368533  0.6511277 0.000000       0.000000  
1 1 1 9  0  -25 o 1.726069  0.7346646 1.132010       3.490673  1.132010       3.490673  0.000000       0.000000  1.726069  0.7346646 1.726069  0.7346646 0.000000       0.000000  
1 1 1 9  0  -24 o 5.306760  0.4472922 29.22900       4.669750  0.000000       0.000000  29.22900       4.669750  5.306760  0.4472922 5.306760  0.4472922 0.000000       0.000000  
1 1 1 9  0  -23 f 1.972076  0.5264898 1.866273       2.553662  -2.816751      3.770391  5.835116       3.471004  1.189941  0.6165926 2.754211  0.8535688 0.000000       0.000000  
1 1 1 9  0  -22 o 1.069234  0.3954506 -2.811108      2.264868  -1.366732      3.185995  -4.286749      3.220294  1.220838  0.6021187 0.9176306 0.5128135 0.000000       0.000000  
1 1 1 9  0  -21 o 2.216583  0.3809614 17.74910       2.850436  16.76436       4.314155  18.51205       3.797367  4.433167  0.5983375 0.000000  0.4717188 0.000000       0.000000  
1 1 1 9  0  -20 o 14.25597  0.2829247 208.7813       8.048858  217.4657       11.50206  200.4480       11.26718  14.55102  0.3958948 13.96091  0.4042929 0.000000       0.000000  
1 1 1 9  0  -19 o 2.943998  0.7760854 6.933169       3.136273  0.000000       0.000000  6.933169       3.136273  2.943998  0.7760854 2.943998  0.7760854 0.000000       0.000000  
1 1 1 9  0  -18 o 1.283595  0.6171100 -0.8203607     3.156669  -0.8203607     3.156669  0.000000       0.000000  1.283595  0.6171100 1.283595  0.6171100 0.000000       0.000000  
1 1 1 9  0  -17 o 9.113053  0.4091074 85.26125       7.422224  85.26125       7.422224  0.000000       0.000000  9.113053  0.4091074 9.113053  0.4091074 0.000000       0.000000  
1 1 1 9  0  -16 o 7.238269  0.4139494 53.86102       5.947717  53.86102       5.947717  0.000000       0.000000  7.238269  0.4139494 7.238269  0.4139494 0.000000       0.000000  
1 1 1 9  0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  0  3   o 4.734184  0.4179650 23.06125       3.886495  0.000000       0.000000  23.06125       3.886495  4.734184  0.4179650 4.734184  0.4179650 0.000000       0.000000  
1 1 1 9  0  4   f 5.202284  0.4063849 27.70848       4.168915  0.000000       0.000000  27.70848       4.168915  5.202284  0.4063849 5.202284  0.4063849 0.000000       0.000000  
1 1 1 9  0  5   o 2.404691  0.3366554 20.59442       2.897509  23.91595       4.298506  17.82838       3.922633  4.809382  0.4563260 0.000000  0.4950900 0.000000       0.000000  
1 1 1 9  0  6   o 1.577980  0.6827957 0.6376973      3.109014  0.6376973      3.109014  0.000000       0.000000  1.577980  0.6827957 1.577980  0.6827957 0.000000       0.000000  
1 1 1 9  0  7   f 6.726458  0.4179770 46.07981       5.573252  46.07981       5.573252  0.000000       0.000000  6.726458  0.4179770 6.726458  0.4179770 0.000000       0.000000  
1 1 1 9  0  8   o 4.179964  0.6009768 14.37124       4.001098  14.37124       4.001098  0.000000       0.000000  4.179964  0.6009768 4.179964  0.6009768 0.000000       0.000000  
1 1 1 9  0  9   f 0.000000  0.4926295 22.23316       4.415980  22.23316       4.415980  0.000000       0.000000  0.000000  0.4926295 0.000000  0.4926295 0.000000       0.000000  
1 1 1 9  0  10  o 1.792718  0.7339131 1.561563       3.252503  1.561563       3.252503  0.000000       0.000000  1.792718  0.7339131 1.792718  0.7339131 0.000000       0.000000  
1 1 1 9  0  11  o 3.275003  0.8290966 8.334775       3.715274  8.334775       3.715274  0.000000       0.000000  3.275003  0.8290966 3.275003  0.8290966 0.000000       0.000000  
1 1 1 9  0  12  o 2.532336  0.3324645 21.73573       2.940864  26.55885       4.471288  18.05849       3.904178  5.064671  0.4495668 0.000000  0.4899187 0.000000       0.000000  
1 1 1 9  0  13  f 3.022368  0.5394993 7.557497       2.328602  5.607714       3.707403  8.827852       2.992537  2.729672  0.8818286 3.315064  0.6217848 0.000000       0.000000  
1 1 1 9  0  14  o 0.4725432 0.3461909 -5.396189      2.101375  0.000000       0.000000  -5.396189      2.101375  0.4725432 0.3461909 0.4725432 0.3461909 0.000000       0.000000  
1 1 1 9  0  15  o 2.162282  0.5665950 3.246957       2.433766  2.022202       3.543221  4.340950       3.348736  1.906716  0.7726541 2.417847  0.8289303 0.000000       0.000000  
1 1 1 9  0  16  o 7.699151  0.2829542 60.86164       4.322198  58.64405       6.220766  62.93131       6.009718  7.555408  0.4145285 7.842894  0.3852513 0.000000       0.000000  
1 1 1 9  0  17  f 2.472515  0.8420395 4.652367       3.443136  0.000000       0.000000  4.652367       3.443136  2.472515  0.8420395 2.472515  0.8420395 0.000000       0.000000  
1 1 1 9  0  18  o 4.203419  0.4402028 15.03086       2.887413  13.86407       4.191190  16.08490       3.983554  4.068207  0.6831701 4.338631  0.5553311 0.000000       0.000000  
1 1 1 9  0  19  o 0.8382457 0.3408149 -4.925797      2.204065  -5.443949      3.187369  -4.450994      3.051128  0.8198857 0.4773320 0.8566057 0.4865937 0.000000       0.000000  
1 1 1 9  0  20  o 11.16248  0.3652627 127.6336       8.134694  0.000000       0.000000  127.6336       8.134694  11.16248  0.3652627 11.16248  0.3652627 0.000000       0.000000  
1 1 1 9  0  21  o 3.848754  0.5122899 12.28035       2.853301  13.59493       4.095258  11.04019       3.977664  4.030356  0.6721346 3.667152  0.7733040 0.000000       0.000000  
1 1 1 9  0  22  o 1.811491  0.4859928 1.178887       1.134219  4.491127       3.619955  0.8183206      1.194360  2.444043  0.8556277 1.178939  0.4611478 0.000000       0.000000  
1 1 1 9  0  23  o 1.497352  0.4420871 0.9424675      1.070606  1.433818       3.648134  0.8961631      1.119917  1.798442  0.7579486 1.196261  0.4552778 0.000000       0.000000  
1 1 1 9  0  24  o 7.660960  0.2401389 60.45050       3.178738  57.90136       6.235450  61.34559       3.694910  7.519251  0.4175768 7.802669  0.2372688 0.000000       0.000000  
1 1 1 9  0  25  o 12.16235  0.2268260 150.9547       5.008012  145.7161       9.168723  153.1821       5.978639  11.98379  0.3834361 12.34091  0.2424394 0.000000       0.000000  
1 1 1 9  0  26  o 1.515338  0.3462257 1.708871       0.9245961 2.576693       1.270039  0.7302901      1.348652  1.841063  0.4999600 1.189612  0.4790918 0.000000       0.000000  
1 1 1 9  0  27  o 0.9945838 0.3083822 0.8584453E-01  0.9323437 -0.5220050     1.310944  0.7079765      1.326256  0.8128263 0.3940110 1.176341  0.4745037 0.000000       0.000000  
1 1 1 9  0  28  o 1.463378  0.3460487 1.497565       1.008676  2.796333       1.385067  0.3094183E-01  1.471852  1.917095  0.5230213 1.009661  0.4532634 0.000000       0.000000  
1 1 1 9  0  29  o 5.006532  0.1869834 25.50600       1.852593  27.78669       2.603433  23.16645       2.636810  5.239676  0.2497274 4.773386  0.2783657 0.000000       0.000000  
1 1 1 9  0  30  o 1.229649  0.3957251 0.5350192      1.308888  -3.333990      3.885403  1.030293       1.390142  1.160570  0.6119072 1.298728  0.5019591 0.000000       0.000000  
1 1 1 9  0  31  o 1.269414  0.4957246 8.175043       1.802859  4.866333       4.386889  8.847418       1.977575  2.538828  0.9249530 0.000000  0.3569781 0.000000       0.000000  
1 1 1 9  0  32  o 5.119447  0.2587708 26.69131       2.634080  0.000000       0.000000  26.69131       2.634080  5.119447  0.2587708 5.119447  0.2587708 0.000000       0.000000  
1 1 1 9  0  33  o 1.591698  0.3957388 1.877855       1.153846  1.143164       1.731373  2.464871       1.547615  1.381932  0.5488589 1.801465  0.5702550 0.000000       0.000000  
1 1 1 9  0  34  o 2.558264  0.3807284 5.254862       1.365009  5.584536       2.000529  4.967671       1.867191  2.628464  0.5385286 2.488065  0.5383340 0.000000       0.000000  
1 1 1 9  0  35  o 1.914561  0.4364716 2.769768       1.305155  3.329985       1.888724  2.257768       1.805616  2.079029  0.6278144 1.750092  0.6065303 0.000000       0.000000  
1 1 1 9  0  36  o 12.34487  0.2224502 156.9158       5.079400  160.2898       6.164281  149.7794       8.964981  12.59550  0.2449106 12.09424  0.3714231 0.000000       0.000000  
1 1 1 9  0  37  o 2.270849  0.2853618 21.33611       2.222947  21.12537       2.590531  21.92468       4.329223  4.541698  0.2878449 0.000000  0.4928192 0.000000       0.000000  
1 1 1 9  0  38  o 1.451958  0.4362856 0.4152873      1.497647  -0.2563391     1.731329  2.411725       2.984996  1.009954  0.4717375 1.893961  0.7340602 0.000000       0.000000  
1 1 1 9  0  39  o 1.676337  0.4607269 1.893431       1.588874  2.067373       1.880247  1.459008       2.971459  1.692905  0.6093376 1.659768  0.6912199 0.000000       0.000000  
1 1 1 9  0  40  o 1.390471  0.3977452 0.9215906      1.425479  2.346896       1.926943  -0.8011932     2.118509  1.773258  0.6233377 1.007684  0.4942218 0.000000       0.000000  
1 1 1 9  0  41  o 3.867950  0.2469787 15.73545       1.816435  15.69361       2.308595  15.80344       2.943070  3.885831  0.3012155 3.850069  0.3914883 0.000000       0.000000  
1 1 1 9  0  42  o 1.912527  0.4457422 2.936944       1.600085  4.651961       2.183537  0.9479092      2.351513  2.408006  0.6565550 1.417049  0.6030590 0.000000       0.000000  
1 1 1 9  0  43  o 3.649464  0.3489218 14.04461       2.493279  14.04461       2.493279  0.000000       0.000000  3.649464  0.3489218 3.649464  0.3489218 0.000000       0.000000  
1 1 1 9  0  44  o 3.898604  0.2349946 15.89200       1.793737  14.21170       2.501634  17.67001       2.573340  3.674266  0.3475726 4.122941  0.3163592 0.000000       0.000000  
1 1 1 9  0  45  o 8.805191  0.1763439 78.82833       3.099067  79.56600       4.440849  78.12804       4.326858  8.844172  0.2515209 8.766212  0.2472366 0.000000       0.000000  
1 1 1 9  0  46  o 3.110412  0.3680499 8.133364       1.693085  6.423118       2.316142  10.09594       2.481130  2.792516  0.5921564 3.428308  0.4372572 0.000000       0.000000  
1 1 1 9  0  47  o 0.7412744 0.2878222 -2.316474      1.375607  -1.365960      1.899469  -3.364829      1.994835  0.8358250 0.4350839 0.6467236 0.3769196 0.000000       0.000000  
1 1 1 9  0  48  o 1.483311  0.4134607 1.336505       1.416277  2.702247       2.102081  0.2011657      1.916584  1.840713  0.6499550 1.125910  0.5112312 0.000000       0.000000  
1 1 1 9  0  49  f 1.144005  0.3962105 -0.7285954     1.719066  -1.171904      2.039184  0.3603247      3.195959  0.8981205 0.4600793 1.389889  0.6451806 0.000000       0.000000  
1 1 1 9  0  50  o 1.632195  0.4673090 2.006995       1.780670  2.381580       2.114607  1.093906       3.301501  1.737913  0.6390081 1.526478  0.6820408 0.000000       0.000000  
1 1 1 9  0  51  o 2.243900  0.4984569 5.150871       2.019822  6.176800       2.356054  2.306146       3.923255  2.704349  0.6340245 1.783452  0.7693179 0.000000       0.000000  
1 1 1 9  0  52  o 2.555737  0.5732052 4.772350       2.064713  3.243226       2.398455  9.148657       4.057552  1.962475  0.6938472 3.148998  0.9125969 0.000000       0.000000  
1 1 1 9  0  53  o 1.762101  0.4110356 3.071558       1.946354  5.775614       2.235985  -5.385023      3.954199  2.606876  0.6257089 0.9173256 0.5331880 0.000000       0.000000  
1 1 1 9  0  54  o 0.9179369 0.3494898 -1.940350      1.839056  -1.112089      2.224395  -3.729384      3.269172  0.9372929 0.4803124 0.8985810 0.5078115 0.000000       0.000000  
1 1 1 9  0  55  o 1.485844  0.4852192 0.9048979      2.529581  2.383040       3.703567  -0.3876391     3.463248  1.714874  0.7436571 1.256814  0.6234780 0.000000       0.000000  
1 1 1 9  0  56  o 1.382652  0.4762531 0.4581494      2.678853  1.153118       4.249474  -0.1651188E-03 3.450915  1.492846  0.7168995 1.272458  0.6271548 0.000000       0.000000  
1 1 1 9  0  57  o 2.520045  0.6565210 7.504223       3.157552  8.261964       4.644313  6.852921       4.305783  2.626255  0.9534979 2.413835  0.9027297 0.000000       0.000000  
1 1 1 9  1  -56 o 1.424028  0.4265877 2.999258       2.106039  2.240768       2.877310  3.874551       3.090928  1.327711  0.5782150 1.520344  0.6273562 -0.1926328     0.8531755 
1 1 1 9  1  -55 o 1.198872  0.3893443 0.3302760      2.152341  1.209473       2.981911  -0.6259896     3.109859  1.267717  0.5683528 1.130026  0.5322885 0.1376917      0.7786885 
1 1 1 9  1  -54 o 1.407645  0.4443214 1.049550       2.404882  -0.6371070     2.937163  4.480112       4.188874  1.132703  0.5282812 1.682586  0.7145662 -0.5498830     0.8886427 
1 1 1 9  1  -53 o 1.852187  0.6357583 5.032130       2.842555  5.032130       2.842555  0.000000       0.000000  1.852187  0.6357583 ?         ?         ?              ?         
1 1 1 9  1  -52 o 2.652410  0.6109625 9.624629       3.174242  9.624629       3.174242  0.000000       0.000000  2.652410  0.6109625 ?         ?         ?              ?         
1 1 1 9  1  -51 o 2.197796  0.6191884 6.697978       2.838069  6.697978       2.838069  0.000000       0.000000  2.197796  0.6191884 ?         ?         ?              ?         
1 1 1 9  1  -50 f 1.035619  0.4673024 -0.2739074     2.052925  -0.2739074     2.052925  0.000000       0.000000  1.035619  0.4673024 ?         ?         ?              ?         
1 1 1 9  1  -49 o 2.079241  0.4740408 6.265639       2.267543  6.770949       2.761673  5.220130       3.972437  2.265900  0.5999461 1.892582  0.7341141 0.3733183      0.9480817 
1 1 1 9  1  -48 o 1.436743  0.4283649 1.797419       2.095673  2.261247       2.632943  0.9955968      3.461798  1.467519  0.5887097 1.405966  0.6224203 0.6155348E-01  0.8567299 
1 1 1 9  1  -47 o 2.014052  0.4263237 4.193331       2.193288  0.3278997      2.812529  10.19200       3.503689  1.256664  0.5584425 2.771441  0.6443210 -1.514777      0.8526474 
1 1 1 9  1  -46 o 1.259614  0.3971034 0.2671791      1.907606  0.5328541      2.268248  -0.3747790     3.525887  1.199448  0.5178549 1.319780  0.6021552 -0.1203310     0.7942069 
1 1 1 9  1  -45 o 3.104637  0.3588524 11.17002       2.028583  11.41106       2.502534  10.70812       3.464203  3.249875  0.3850200 2.959398  0.6056894 0.2904775      0.7177047 
1 1 1 9  1  -44 o 4.715794  0.2612670 23.45788       2.451256  20.56213       3.306054  26.99342       3.653062  4.389963  0.3765469 5.041625  0.3622901 -0.6516614     0.5225340 
1 1 1 9  1  -43 o 1.991018  0.4249812 4.906306       1.962924  6.367583       2.517580  2.640678       3.134811  2.330923  0.5490792 1.651113  0.6488052 0.6798106      0.8499624 
1 1 1 9  1  -42 o 1.340004  0.4287142 -0.5092063     2.012629  -0.9953139     2.271181  1.268588       4.343364  1.052750  0.4814657 1.627257  0.7094888 -0.5745065     0.8574285 
1 1 1 9  1  -41 o 4.384931  0.3580731 20.45650       3.140251  20.45650       3.140251  0.000000       0.000000  4.384931  0.3580731 ?         ?         ?              ?         
1 1 1 9  1  -40 o 3.734962  0.3976451 15.03544       2.970379  15.03544       2.970379  0.000000       0.000000  3.734962  0.3976451 ?         ?         ?              ?         
1 1 1 9  1  -39 o 2.045253  0.5973545 4.999585       2.596279  4.999585       2.596279  0.000000       0.000000  2.045253  0.5973545 ?         ?         ?              ?         
1 1 1 9  1  -38 o 1.367143  0.5644165 1.075941       2.503604  1.075941       2.503604  0.000000       0.000000  1.367143  0.5644165 ?         ?         ?              ?         
1 1 1 9  1  -37 o 1.808999  0.5176215 2.448779       2.977341  4.159216       4.196955  0.7159223      4.224372  1.996699  0.7596349 1.621298  0.7033371 0.3754010      1.035243  
1 1 1 9  1  -36 o 1.638490  0.4482949 1.985489       2.339362  -2.402474      4.125959  4.064426       2.839972  1.363170  0.6325154 1.913810  0.6354506 -0.5506405     0.8965898 
1 1 1 9  1  -35 o 2.886252  0.4476070 10.62147       2.501829  6.030760       4.275812  13.01130       3.085050  2.266564  0.7796350 3.505941  0.4399745 -1.239377      0.8952141 
1 1 1 9  1  -34 o 2.559370  0.5343420 7.362894       2.646837  7.362894       2.646837  0.000000       0.000000  2.559370  0.5343420 ?         ?         ?              ?         
1 1 1 9  1  -33 o 9.256914  0.1738691 87.02355       3.137933  85.11632       3.995332  90.09413       5.069448  9.146496  0.2184078 9.367333  0.2705919 -0.2208376     0.3477383 
1 1 1 9  1  -32 o 1.692585  0.3672865 3.373205       1.549103  4.786714       1.872485  0.3075981      2.757575  2.069294  0.4639087 1.315876  0.5695491 0.7534182      0.7345729 
1 1 1 9  1  -31 o 6.182263  0.1985683 39.62077       2.341076  40.49740       2.923981  38.05531       3.907414  6.304764  0.2318867 6.059762  0.3224066 0.2450027      0.3971365 
1 1 1 9  1  -30 o 1.130307  0.3526885 -0.2194867     1.482518  -0.1246654E-01 1.800536  -0.6552833     2.612386  1.065672  0.4607389 1.194942  0.5341127 -0.1292708     0.7053770 
1 1 1 9  1  -29 o 3.410980  0.4017238 14.12153       2.229122  15.72317       2.619441  9.916199       4.244496  3.911458  0.3348421 2.910503  0.7303485 1.000954       0.8034477 
1 1 1 9  1  -28 o 2.755015  0.3409083 8.048554       1.688962  8.027438       2.033205  8.095567       3.033684  2.797097  0.3634492 2.712934  0.5768697 0.8416367E-01  0.6818167 
1 1 1 9  1  -27 o 3.874298  0.2415466 14.48934       1.798800  12.56822       2.204591  18.31572       3.111327  3.516418  0.3134711 4.232179  0.3675799 -0.7157612     0.4830933 
1 1 1 9  1  -26 o 1.978297  0.3812756 4.304181       1.503245  4.605634       1.822924  3.663535       2.657471  2.075872  0.4518960 1.880721  0.6142266 0.1951513      0.7625511 
1 1 1 9  1  -25 o 4.577956  0.2134057 21.16809       1.870160  20.98639       2.325568  21.50067       3.146328  4.559020  0.2550513 4.596892  0.3422234 -0.3787231E-01 0.4268115 
1 1 1 9  1  -24 o 1.166404  0.3508929 0.2422434      1.366969  0.6739172      1.620810  -0.8213213     2.544112  1.146057  0.4611402 1.186751  0.5290113 -0.4069424E-01 0.7017857 
1 1 1 9  1  -23 o 1.515387  0.4283781 1.247724       1.566530  1.025244       1.724495  2.297931       3.746744  1.236901  0.4826019 1.793873  0.7079029 -0.5569720     0.8567562 
1 1 1 9  1  -22 o 3.441533  0.3100315 12.11897       1.845107  12.00524       2.128119  12.46327       3.702914  3.436791  0.3096083 3.446274  0.5372344 -0.9482861E-02 0.6200629 
1 1 1 9  1  -21 f 2.363338  0.3510166 6.458796       1.545598  7.480980       1.900154  4.460065       2.657058  2.703540  0.3514197 2.023135  0.6077455 0.6804044      0.7020331 
1 1 1 9  1  -20 o 2.888618  0.2766339 8.336504       1.521177  7.715678       1.855152  9.610505       2.657540  2.742384  0.3382371 3.034852  0.4378367 -0.2924683     0.5532679 
1 1 1 9  1  -19 f 7.577272  0.2348277 57.67483       2.897513  56.62189       3.250550  61.74765       6.392971  7.476562  0.2173827 7.677982  0.4163184 -0.2014198     0.4696555 
1 1 1 9  1  -18 o 2.155193  0.4042389 5.615585       1.548320  6.001518       1.689698  3.594566       3.866684  2.404670  0.3513368 1.905717  0.7281474 0.4989537      0.8084778 
1 1 1 9  1  -17 o 4.972187  0.2400760 25.17943       2.387406  25.17943       2.387406  0.000000       0.000000  4.972187  0.2400760 ?         ?         ?              ?         
1 1 1 9  1  -16 o 2.951475  0.3893221 9.123837       2.298149  9.123837       2.298149  0.000000       0.000000  2.951475  0.3893221 ?         ?         ?              ?         
1 1 1 9  1  -15 o 5.115963  0.3334317 27.01626       3.411649  27.01626       3.411649  0.000000       0.000000  5.115963  0.3334317 ?         ?         ?              ?         
1 1 1 9  1  -14 o 1.676263  0.5247712 3.018074       1.955323  3.018074       1.955323  0.000000       0.000000  1.676263  0.5247712 ?         ?         ?              ?         
1 1 1 9  1  -13 o 2.849269  0.3549059 8.348347       2.022445  8.348347       2.022445  0.000000       0.000000  2.849269  0.3549059 ?         ?         ?              ?         
1 1 1 9  1  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  -9  o 6.591460  0.3005303 44.02468       3.961867  44.02468       3.961867  0.000000       0.000000  6.591460  0.3005303 ?         ?         ?              ?         
1 1 1 9  1  -8  o 1.303257  0.4238973 1.688702       1.266186  1.688702       1.266186  0.000000       0.000000  1.303257  0.4238973 ?         ?         ?              ?         
1 1 1 9  1  -7  o 2.045783  0.3979793 4.406285       1.569745  4.406285       1.569745  0.000000       0.000000  2.045783  0.3979793 ?         ?         ?              ?         
1 1 1 9  1  -6  o 1.149369  0.4045356 1.191280       1.154453  1.191280       1.154453  0.000000       0.000000  1.149369  0.4045356 ?         ?         ?              ?         
1 1 1 9  1  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  1  2   o 1.608136  0.6004014 2.096344       2.594334  0.000000       0.000000  2.096344       2.594334  ?         ?         1.608136  0.6004014 ?              ?         
1 1 1 9  1  3   o 5.188044  0.4106182 27.38109       4.260610  0.000000       0.000000  27.38109       4.260610  ?         ?         5.188044  0.4106182 ?              ?         
1 1 1 9  1  4   o 7.207556  0.2778656 52.62637       3.998767  56.91529       5.825949  48.80608       5.498470  7.485485  0.3891497 6.929626  0.3967364 0.5558586      0.5557313 
1 1 1 9  1  5   o 3.658034  0.5679559 13.85338       4.155204  13.85338       4.155204  0.000000       0.000000  3.658034  0.5679559 ?         ?         ?              ?         
1 1 1 9  1  6   o 1.117473  0.3663636 -2.597980      1.978943  -0.9888567     2.887254  -4.023690      2.717728  1.261428  0.5628366 0.9735186 0.4691525 0.2879090      0.7327271 
1 1 1 9  1  7   o 5.604798  0.3161689 32.19715       3.538588  32.27775       4.874921  32.10738       5.144600  5.616134  0.4340104 5.593462  0.4598762 0.2267218E-01  0.6323379 
1 1 1 9  1  8   o 2.998418  0.4155544 10.83763       2.129354  12.31528       2.502690  6.963283       4.052464  3.479093  0.3596756 2.517743  0.7492499 0.9613500      0.8311089 
1 1 1 9  1  9   o 2.882578  0.4005492 8.128771       2.043727  7.011884       2.389450  11.17254       3.944565  2.566018  0.4833267 3.199138  0.6388693 -0.6331201     0.8010984 
1 1 1 9  1  10  o 1.639264  0.4257776 2.449882       1.826946  3.267059       2.117052  0.6605295E-01  3.615853  1.762375  0.5451149 1.516153  0.6542141 0.2462221      0.8515553 
1 1 1 9  1  11  o 2.961152  0.4232969 9.053518       2.506893  9.053518       2.506893  0.000000       0.000000  2.961152  0.4232969 ?         ?         ?              ?         
1 1 1 9  1  12  o 4.242481  0.2455357 18.33022       2.072331  21.17464       3.044103  15.87335       2.829129  4.551169  0.3344309 3.933794  0.3595929 0.6173751      0.4910714 
1 1 1 9  1  13  o 5.703883  0.2158351 33.13325       2.458494  35.72961       3.570755  30.79315       3.389958  5.917146  0.3017295 5.490621  0.3087044 0.4265246      0.4316702 
1 1 1 9  1  14  o 1.392534  0.3952682 1.187912       1.694381  0.6103324      2.417867  1.745259       2.375139  1.310722  0.5489842 1.474346  0.5688270 -0.1636242     0.7905363 
1 1 1 9  1  15  o 1.835664  0.4635615 3.014576       1.950231  2.262869       2.270178  5.131908       3.810043  1.541087  0.5640990 2.130240  0.7357644 -0.5891539     0.9271230 
1 1 1 9  1  16  o 9.300276  0.1948911 88.55094       3.624851  88.31119       5.151149  88.78613       5.101833  9.286448  0.2773477 9.314105  0.2738767 -0.2765751E-01 0.3897822 
1 1 1 9  1  17  o 9.106367  0.2361228 86.42675       4.087540  87.72836       5.079460  84.03506       6.885375  9.255301  0.2744081 8.957434  0.3843386 0.2978678      0.4722457 
1 1 1 9  1  18  o 1.875291  0.3758347 3.621614       1.717551  0.6327574      2.415573  6.677783       2.442621  1.302638  0.5473194 2.447943  0.5152169 -1.145304      0.7516695 
1 1 1 9  1  19  o 6.182579  0.2090533 39.16418       2.581613  36.83554       3.644951  41.50821       3.656983  5.993877  0.3040562 6.371281  0.2869896 -0.3774037     0.4181067 
1 1 1 9  1  20  o 6.100756  0.2168586 38.01240       2.645995  37.90831       3.736401  38.11712       3.747627  6.092394  0.3066447 6.109117  0.3067241 -0.1672268E-01 0.4337173 
1 1 1 9  1  21  o 5.257460  0.1972770 27.81648       1.926799  28.68709       3.454124  27.42319       2.321561  5.302755  0.3256914 5.212165  0.2227060 0.9059048E-01  0.3945540 
1 1 1 9  1  22  o 1.566900  0.4149450 1.308306       2.121688  -3.972825      3.648355  4.007081       2.608056  1.195331  0.5670620 1.938469  0.6059358 -0.7431378     0.8298900 
1 1 1 9  1  23  o 4.434001  0.2992608 21.01638       2.531281  16.78145       3.964781  23.93030       3.288787  4.020010  0.4931307 4.847992  0.3391906 -0.8279824     0.5985216 
1 1 1 9  1  24  o 2.788108  0.3586836 8.509621       1.898580  12.02139       2.688187  5.014466       2.681818  3.427762  0.3921199 2.148454  0.6007144 1.279307       0.7173673 
1 1 1 9  1  25  o 6.536072  0.1789023 42.57463       2.223847  44.91085       3.829607  41.38602       2.731600  6.660615  0.2874815 6.411528  0.2130225 0.2490873      0.3578047 
1 1 1 9  1  26  o 2.362866  0.3834671 7.358779       1.529913  2.900274       3.647870  8.310396       1.685294  1.861959  0.7082434 2.863772  0.2942437 -1.001814      0.7669342 
1 1 1 9  1  27  o 3.910922  0.3120813 15.45257       1.737995  16.28485       4.520913  15.30823       1.882674  3.928237  0.5754379 3.893606  0.2417648 0.3463125E-01  0.6241626 
1 1 1 9  1  28  o 2.865140  0.1986174 8.311346       1.061947  8.407422       1.878760  8.266238       1.287322  2.869409  0.3273776 2.860872  0.2249877 0.8537054E-02  0.3972349 
1 1 1 9  1  29  o 4.132736  0.1673584 17.64094       1.304770  16.28803       2.205724  18.36917       1.618265  3.998452  0.2758222 4.267021  0.1896247 -0.2685685     0.3347169 
1 1 1 9  1  30  o 3.110922  0.3021073 11.74084       1.331512  8.142922       2.946046  12.66447       1.492667  2.686662  0.5661319 3.535182  0.2111160 -0.8485198     0.6042147 
1 1 1 9  1  31  o 3.744019  0.3387704 14.68652       1.953953  15.85772       4.590727  14.42740       2.159310  3.743732  0.6131217 3.744307  0.2883458 -0.5750656E-03 0.6775408 
1 1 1 9  1  32  o 4.073121  0.3347139 18.41143       2.049618  17.23192       4.768445  18.67873       2.270013  3.881513  0.6142508 4.264729  0.2661380 -0.3832166     0.6694278 
1 1 1 9  1  33  o 5.452015  0.1898043 30.49518       2.069234  31.21213       2.959749  29.80972       2.894034  5.514711  0.2683503 5.389319  0.2684972 0.1253915      0.3796085 
1 1 1 9  1  34  o 1.365730  0.3952977 0.1226829      1.142422  3.827905       3.503238  -0.3182348     1.208485  1.902572  0.7000890 0.8288884 0.3673100 1.073683       0.7905955 
1 1 1 9  1  35  o 5.277569  0.1537333 28.08452       1.591609  29.09711       2.527445  27.41908       2.048893  5.349213  0.2362445 5.205924  0.1967847 0.1432891      0.3074666 
1 1 1 9  1  36  o 6.984986  0.1404563 49.57894       1.927034  48.20023       3.000220  50.54716       2.514216  6.893784  0.2176033 7.076189  0.1776533 -0.1824050     0.2809126 
1 1 1 9  1  37  o 4.315979  0.2319739 20.56007       1.796709  15.97504       3.133293  22.80630       2.193094  3.896984  0.4020152 4.734974  0.2315845 -0.8379900     0.4639479 
1 1 1 9  1  38  o 1.635351  0.3379233 2.973416       1.177518  3.243838       1.671573  2.707040       1.659022  1.703059  0.4735801 1.567643  0.4821727 0.1354157      0.6758466 
1 1 1 9  1  39  o 2.000166  0.4252288 4.005846       1.517178  6.385777       3.565039  3.479485       1.676579  2.249847  0.7092530 1.750485  0.4692957 0.4993626      0.8504576 
1 1 1 9  1  40  o 2.886770  0.2573039 8.874420       1.485350  8.680249       2.084368  9.074759       2.117220  2.854075  0.3651566 2.919464  0.3626043 -0.6538939E-01 0.5146078 
1 1 1 9  1  41  o 1.066743  0.3205208 0.2546009      1.149966  0.8797251      1.925873  -0.9178728E-01 1.433593  1.205290  0.4960235 0.9281958 0.4060725 0.2770938      0.6410415 
1 1 1 9  1  42  o 1.714293  0.3510086 3.919497       1.425592  -0.8039719     3.318671  4.988341       1.578668  1.293406  0.5878215 2.135180  0.3837891 -0.8417736     0.7020172 
1 1 1 9  1  43  o 1.612770  0.3003841 3.061965       1.091051  1.106208       1.699848  4.432178       1.422810  1.206337  0.4765727 2.019202  0.3657880 -0.8128651     0.6007681 
1 1 1 9  1  44  o 4.421082  0.1703984 20.27586       1.487891  18.51667       2.223767  21.70173       2.002045  4.234722  0.2625636 4.607444  0.2172620 -0.3727221     0.3407967 
1 1 1 9  1  45  o 4.993055  0.1605578 25.83989       1.576644  24.30836       2.417497  26.97346       2.079830  4.849302  0.2492624 5.136808  0.2024438 -0.2875061     0.3211156 
1 1 1 9  1  46  o 1.666972  0.3101454 3.354410       1.165393  1.362953       1.753596  4.929681       1.559631  1.236811  0.4854971 2.097132  0.3860743 -0.8603203     0.6202909 
1 1 1 9  1  47  o 1.916743  0.3276144 4.362936       1.234206  4.467458       1.874869  4.283003       1.639564  1.921956  0.4871213 1.911529  0.4382209 0.1042759E-01  0.6552287 
1 1 1 9  1  48  o 3.926536  0.2010454 17.19432       1.481679  12.71206       2.314941  20.30479       1.928434  3.423832  0.3380629 4.429241  0.2176935 -1.005409      0.4020907 
1 1 1 9  1  49  o 1.368240  0.3470435 1.656839       1.336499  3.723666       2.001993  -0.4841096E-02 1.795081  1.722491  0.5296518 1.013990  0.4485819 0.7085010      0.6940870 
1 1 1 9  1  50  o 1.075873  0.3221762 0.6160029      1.191282  0.5860632      1.810725  0.6388517      1.581832  1.095332  0.4675936 1.056414  0.4433353 0.3891802E-01  0.6443524 
1 1 1 9  1  51  o 2.368033  0.2847522 6.228848       1.291297  8.481679       2.024041  4.682523       1.676894  2.756113  0.3671913 1.979953  0.4353228 0.7761607      0.5695045 
1 1 1 9  1  52  o 2.118960  0.3511764 5.676108       1.466279  6.214286       2.042093  5.103349       2.106679  2.251612  0.4687150 1.986307  0.5230735 0.2653055      0.7023529 
1 1 1 9  1  53  o 2.193159  0.3064331 5.391591       1.339728  9.807955       2.142163  2.554503       1.716945  2.952716  0.3627444 1.433601  0.4939854 1.519115       0.6128662 
1 1 1 9  1  54  o 1.344661  0.3471931 2.200946       1.283026  1.056404       2.060174  2.926111       1.639859  1.176252  0.5003657 1.513069  0.4814627 -0.3368169     0.6943862 
1 1 1 9  1  55  o 1.702270  0.4105077 3.508674       1.518422  6.763295       3.020574  2.408120       1.756487  2.042118  0.6538225 1.362423  0.4965707 0.6796950      0.8210155 
1 1 1 9  1  56  o 0.9358705 0.3148617 -1.198416      1.616538  -2.664841      2.708449  -0.3869702     2.014747  0.9164706 0.4477441 0.9552704 0.4428056 -0.3879982E-01 0.6297234 
1 1 1 9  2  -55 o 1.282125  0.4043804 1.698990       2.129004  0.7861055      3.041275  2.576254       2.981350  1.197622  0.5511756 1.366627  0.5918610 -0.1690046     0.8087608 
1 1 1 9  2  -54 o 1.419946  0.4119607 1.353262       1.942741  -1.099163      2.400960  6.003685       3.306232  0.9826396 0.4643361 1.857253  0.6806161 -0.8746136     0.8239213 
1 1 1 9  2  -53 o 1.347421  0.4203629 1.527190       2.075618  1.433076       2.467550  1.754899       3.838211  1.274163  0.5449426 1.420679  0.6402010 -0.1465161     0.8407258 
1 1 1 9  2  -52 o 1.695162  0.3988138 2.491848       1.863642  -0.6900315     2.341609  7.990022       3.078094  1.035271  0.4790011 2.355053  0.6377836 -1.319782      0.7976277 
1 1 1 9  2  -51 o 1.698881  0.3901374 3.989712       1.711939  5.462550       2.164443  1.528876       2.797757  2.054965  0.5247849 1.342797  0.5774336 0.7121677      0.7802748 
1 1 1 9  2  -50 o 2.480812  0.3759935 7.990402       1.810589  6.721759       2.850288  8.848632       2.344342  2.196239  0.6211411 2.765385  0.4238726 -0.5691464     0.7519869 
1 1 1 9  2  -49 o 3.297079  0.3518667 13.23947       2.220787  14.88188       3.050015  11.38618       3.239914  3.602976  0.4232634 2.991183  0.5622177 0.6117928      0.7037333 
1 1 1 9  2  -48 o 2.166146  0.4594886 6.771791       2.223788  7.715880       2.797239  5.150316       3.665883  2.443192  0.5809545 1.889100  0.7120469 0.5540922      0.9189771 
1 1 1 9  2  -47 o 1.759126  0.4399629 4.117498       2.018263  2.614853       3.240136  5.070146       2.579890  1.558773  0.6426610 1.959479  0.6010461 -0.4007058     0.8799258 
1 1 1 9  2  -46 o 1.419180  0.4009613 1.451850       1.753186  3.851809       2.835454  -0.3354231E-01 2.230701  1.727525  0.6307200 1.110834  0.4952495 0.6166912      0.8019226 
1 1 1 9  2  -45 o 5.073508  0.2714303 28.55052       2.462631  27.45564       4.562811  29.00054       2.925276  4.896343  0.4659407 5.250673  0.2785620 -0.3543305     0.5428605 
1 1 1 9  2  -44 o 2.999135  0.4028491 10.92171       2.212661  10.24484       3.800557  11.26877       2.721434  2.803386  0.6839258 3.194883  0.4259050 -0.3914976     0.8056982 
1 1 1 9  2  -43 o 1.913837  0.4448915 3.764359       2.126477  1.282765       2.761090  7.382206       3.333806  1.410201  0.5883097 2.417474  0.6675370 -1.007273      0.8897831 
1 1 1 9  2  -42 o 1.338418  0.4070507 0.5743220      1.981130  1.190642       2.633840  -0.2287288     3.006477  1.386609  0.5762016 1.290226  0.5751112 0.9638286E-01  0.8141015 
1 1 1 9  2  -41 f 3.909911  0.2915269 16.61502       2.235349  17.41236       2.942700  15.52724       3.437089  4.053335  0.3629973 3.766486  0.4562726 0.2868490      0.5830538 
1 1 1 9  2  -40 o 5.615266  0.2010966 32.91803       2.231880  33.87906       2.968449  31.66825       3.385154  5.727996  0.2591176 5.502536  0.3075994 0.2254596      0.4021931 
1 1 1 9  2  -39 f 0.8213295 0.2784925 -2.164958      1.280641  -2.180259      2.027835  -2.154807      1.651694  0.8770511 0.4179735 0.7656080 0.3681447 0.1114430      0.5569850 
1 1 1 9  2  -38 f 1.513834  0.3808239 2.441689       1.456979  2.093138       2.066851  2.785975       2.054165  1.445287  0.5366284 1.582380  0.5404974 -0.1370922     0.7616479 
1 1 1 9  2  -37 o 2.760072  0.2857422 8.122223       1.573521  7.414268       2.197402  8.867300       2.254277  2.630802  0.4176297 2.889341  0.3901023 -0.2585392     0.5714843 
1 1 1 9  2  -36 o 1.712372  0.4083194 3.354346       1.668287  0.7437343      3.569326  4.084072       1.887099  1.516561  0.6521868 1.908184  0.4914789 -0.3916229     0.8166389 
1 1 1 9  2  -35 o 1.290979  0.3928349 0.1622518      1.743023  1.001579       2.997252  -0.2666488     2.142575  1.460100  0.6113645 1.121859  0.4934678 0.3382404      0.7856699 
1 1 1 9  2  -34 o 1.555277  0.4243297 1.245079       1.846154  4.132031       3.249580  -0.1307964     2.243349  1.944856  0.6790549 1.165698  0.5090258 0.7791572      0.8486595 
1 1 1 9  2  -33 o 3.508034  0.2472803 12.76821       1.734895  12.88188       2.462456  12.65619       2.444664  3.523640  0.3494194 3.492429  0.3499948 0.3121138E-01  0.4945607 
1 1 1 9  2  -32 o 1.446194  0.3651333 2.031322       1.355774  1.424586       1.942660  2.607442       1.893012  1.328898  0.5139557 1.563491  0.5187860 -0.2345929     0.7302666 
1 1 1 9  2  -31 o 3.467110  0.2644890 12.62074       1.830196  13.05431       2.692398  12.24830       2.495390  3.518362  0.3826210 3.415858  0.3652655 0.1025038      0.5289779 
1 1 1 9  2  -30 o 1.853859  0.3603112 3.538616       1.541326  6.527007       2.318391  1.171530       2.063360  2.408735  0.4977083 1.298984  0.5211364 1.109751       0.7206224 
1 1 1 9  2  -29 o 4.302783  0.2334981 19.35783       1.992044  17.06382       2.875391  21.47504       2.762359  4.043277  0.3555768 4.562288  0.3027383 -0.5190115     0.4669961 
1 1 1 9  2  -28 o 4.314344  0.2329040 19.35783       1.991112  16.67706       2.846486  21.92625       2.786197  4.008699  0.3550386 4.619990  0.3015371 -0.6112914     0.4658079 
1 1 1 9  2  -27 o 2.025890  0.3412840 4.402110       1.384038  6.051163       2.075789  3.082256       1.857072  2.364353  0.4554974 1.687426  0.5083514 0.6769265      0.6825680 
1 1 1 9  2  -26 o 2.168748  0.3353412 4.896664       1.414158  6.869410       2.207450  3.523466       1.841712  2.534804  0.4520039 1.802693  0.4954870 0.7321109      0.6706824 
1 1 1 9  2  -25 o 5.066944  0.1765158 26.00238       1.783196  23.67732       2.523572  28.32100       2.520072  4.837790  0.2608187 5.296098  0.2379178 -0.4583077     0.3530315 
1 1 1 9  2  -24 o 1.946285  0.3398350 3.923684       1.371579  2.222785       1.841181  6.044544       2.055952  1.506809  0.5117247 2.385761  0.4473135 -0.8789525     0.6796701 
1 1 1 9  2  -23 o 4.676382  0.1953732 22.09193       1.800785  22.28345       2.799232  21.95670       2.352115  4.689219  0.2984752 4.663545  0.2521810 0.2567482E-01  0.3907464 
1 1 1 9  2  -22 o 3.500003  0.2094858 12.59281       1.444121  10.81581       2.128065  14.10965       1.966124  3.262963  0.3260940 3.737043  0.2630588 -0.4740798     0.4189716 
1 1 1 9  2  -21 o 7.356672  0.1861821 54.70168       2.738954  53.88520       3.885235  55.50834       3.861802  7.301278  0.2660654 7.412066  0.2605078 -0.1107888     0.3723642 
1 1 1 9  2  -20 o 11.13591  0.1506224 124.9213       3.354196  124.4442       4.777057  125.3853       4.710738  11.11422  0.2149075 11.15761  0.2110998 -0.4339123E-01 0.3012447 
1 1 1 9  2  -19 o 6.247440  0.1933077 39.47908       2.294909  39.35012       2.833239  39.72510       3.913310  6.245105  0.2268368 6.249776  0.3130760 -0.4671574E-02 0.3866155 
1 1 1 9  2  -18 o 1.749878  0.4477108 2.881505       1.757461  3.046947       1.953208  2.177994       4.027733  1.696186  0.5234237 1.803571  0.7265036 -0.1073849     0.8954216 
1 1 1 9  2  -17 o 3.524788  0.4173909 15.61529       2.240769  17.33783       2.564457  10.05466       4.607577  4.120220  0.3112039 2.929356  0.7746049 1.190863       0.8347818 
1 1 1 9  2  -16 o 8.532140  0.2576286 74.05155       4.396247  74.05155       4.396247  0.000000       0.000000  8.532140  0.2576286 ?         ?         ?              ?         
1 1 1 9  2  -15 o 2.948522  0.2516793 9.046082       1.455113  6.913382       2.011600  11.38681       2.107424  2.571707  0.3911021 3.325337  0.3168738 -0.7536302     0.5033585 
1 1 1 9  2  -14 o 2.511335  0.3014068 6.565961       1.458211  8.528246       2.268779  5.184765       1.903439  2.849839  0.3980538 2.172830  0.4527002 0.6770089      0.6028136 
1 1 1 9  2  -13 o 5.070094  0.2257662 26.49549       2.284576  27.30565       3.358953  25.79809       3.116418  5.138223  0.3268595 5.001965  0.3115194 0.1362576      0.4515323 
1 1 1 9  2  -12 o 6.896682  0.2194162 49.02367       3.023605  48.57312       4.359424  49.44133       4.197233  6.861249  0.3176844 6.932115  0.3027382 -0.7086611E-01 0.4388324 
1 1 1 9  2  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  2  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  2  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  2  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  2  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  2  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  2  -5  o 2.207681  0.4456557 5.228303       1.899921  0.000000       0.000000  5.228303       1.899921  ?         ?         2.207681  0.4456557 ?              ?         
1 1 1 9  2  -4  o 6.701169  0.2991596 45.67213       4.009438  0.000000       0.000000  45.67213       4.009438  ?         ?         6.701169  0.2991596 ?              ?         
1 1 1 9  2  -3  o 3.495387  0.3125681 12.44035       2.185093  0.000000       0.000000  12.44035       2.185093  ?         ?         3.495387  0.3125681 ?              ?         
1 1 1 9  2  -2  o 1.456840  0.4259239 2.236557       1.319343  0.000000       0.000000  2.236557       1.319343  ?         ?         1.456840  0.4259239 ?              ?         
1 1 1 9  2  -1  o 5.279623  0.2928544 28.29676       3.092321  0.000000       0.000000  28.29676       3.092321  ?         ?         5.279623  0.2928544 ?              ?         
1 1 1 9  2  0   o 4.551388  0.2942155 21.03007       2.678178  0.000000       0.000000  21.03007       2.678178  ?         ?         4.551388  0.2942155 ?              ?         
1 1 1 9  2  1   o 7.858991  0.3721497 63.27498       5.849442  0.000000       0.000000  63.27498       5.849442  ?         ?         7.858991  0.3721497 ?              ?         
1 1 1 9  2  2   o 2.007643  0.3907792 4.467804       1.957794  -0.1670298     3.145855  7.397676       2.501186  1.390682  0.6051225 2.624603  0.4946316 -1.233921      0.7815585 
1 1 1 9  2  3   o 2.885112  0.4028859 8.579965       2.260247  12.73489       3.566244  5.790465       2.922082  3.484523  0.5117263 2.285702  0.6224182 1.198821       0.8057718 
1 1 1 9  2  4   o 2.749967  0.4187456 7.982649       2.321843  12.31066       3.527883  4.675477       3.083888  3.423047  0.5153132 2.076886  0.6601847 1.346161       0.8374912 
1 1 1 9  2  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  2  6   o 1.288461  0.5890668 -1.765421      3.396013  -1.765421      3.396013  0.000000       0.000000  1.288461  0.5890668 ?         ?         ?              ?         
1 1 1 9  2  7   f 0.8714752 0.4203216 -3.197258      2.192034  -3.197258      2.192034  0.000000       0.000000  0.8714752 0.4203216 ?         ?         ?              ?         
1 1 1 9  2  8   o 4.242086  0.3431273 18.33372       2.821354  16.40811       3.510815  21.84464       4.740611  3.957792  0.4435321 4.526381  0.5236645 -0.5685899     0.6862545 
1 1 1 9  2  9   o 4.940158  0.3156134 26.14747       2.854911  27.02636       3.452469  24.24688       5.077008  5.125355  0.3368029 4.754961  0.5338643 0.3703933      0.6312268 
1 1 1 9  2  10  o 1.123781  0.3809240 -4.189472      2.458895  -3.855513      3.425331  -4.544539      3.531924  1.132346  0.5406299 1.115215  0.5367790 0.1713133E-01  0.7618480 
1 1 1 9  2  11  o 5.245869  0.2278537 28.27619       2.380178  32.15711       3.468307  24.82134       3.272390  5.590755  0.3101824 4.900983  0.3338504 0.6897717      0.4557074 
1 1 1 9  2  12  o 12.43799  0.1962559 158.4256       4.881544  160.6948       6.965182  156.2350       6.843518  12.52497  0.2780518 12.35101  0.2770429 0.1739664      0.3925119 
1 1 1 9  2  13  o 8.153646  0.1989348 68.15433       3.242528  68.63179       4.664997  67.70802       4.510176  8.178478  0.2851996 8.128813  0.2774191 0.4966545E-01  0.3978695 
1 1 1 9  2  14  o 1.714510  0.4233794 3.057580       1.817859  2.196901       2.603162  3.876802       2.539695  1.565913  0.5976551 1.863108  0.5998407 -0.2971948     0.8467588 
1 1 1 9  2  15  o 4.575521  0.2477241 21.63190       2.253174  25.05707       3.278889  18.56741       3.101448  4.925525  0.3328467 4.225516  0.3669904 0.7000089      0.4954481 
1 1 1 9  2  16  o 3.479519  0.3031054 12.70987       2.099831  14.09692       2.978793  11.33980       2.960510  3.677109  0.4050455 3.281930  0.4510320 0.3951788      0.6062109 
1 1 1 9  2  17  o 2.003484  0.3897047 3.996933       1.767244  7.244264       2.682666  1.507232       2.348967  2.568773  0.5393424 1.438195  0.5626622 1.130578       0.7794094 
1 1 1 9  2  18  o 2.390465  0.4630898 4.948657       2.142553  3.054049       2.481841  10.49185       4.245162  1.738503  0.5941032 3.042427  0.7105280 -1.303924      0.9261796 
1 1 1 9  2  19  o 2.582054  0.4516273 7.683606       2.287686  6.030775       3.844224  8.589893       2.846606  2.338981  0.7363908 2.825126  0.5230656 -0.4861443     0.9032547 
1 1 1 9  2  20  o 9.377802  0.2315805 88.39040       4.178576  85.64239       5.203770  93.37877       7.011122  9.195246  0.2829598 9.560357  0.3666768 -0.3651114     0.4631610 
1 1 1 9  2  21  o 2.476905  0.4791004 6.945988       2.368838  5.771939       4.247344  7.476062       2.853927  2.327058  0.7772889 2.626751  0.5603310 -0.2996931     0.9582009 
1 1 1 9  2  22  o 2.352835  0.4166023 5.999546       1.963467  7.027081       2.863192  5.087351       2.697715  2.542066  0.5764372 2.163604  0.6016228 0.3784616      0.8332046 
1 1 1 9  2  23  o 1.501034  0.3559939 2.318020       1.200646  0.8603172      2.584414  2.719222       1.355842  1.403103  0.5756869 1.598964  0.4189405 -0.1958615     0.7119877 
1 1 1 9  2  24  o 8.345188  0.1990367 70.46027       3.316871  76.00404       4.757490  65.21698       4.626769  8.666897  0.2744633 8.023479  0.2883269 0.6434174      0.3980735 
1 1 1 9  2  25  o 6.501791  0.1847171 41.26672       2.288242  47.67281       3.996284  38.14190       2.791084  6.854775  0.2914964 6.148807  0.2269614 0.7059684      0.3694342 
1 1 1 9  2  26  o 0.9786005 0.3194555 -0.7753822     1.131943  -1.346609      2.665764  -0.6497323     1.250255  1.155652  0.5258399 0.8015493 0.3629046 0.3541024      0.6389111 
1 1 1 9  2  27  o 3.338452  0.2002839 11.29391       1.323215  9.198165       1.798797  13.76528       1.953359  2.999171  0.2998825 3.677734  0.2655656 -0.6785634     0.4005678 
1 1 1 9  2  28  o 0.9933763 0.3094120 -0.2946325     1.194225  -3.387080      2.517220  0.6035684      1.356615  0.9414298 0.4531388 1.045323  0.4214360 -0.1038930     0.6188239 
1 1 1 9  2  29  o 7.735126  0.1880960 61.65197       2.854241  59.34166       4.444118  63.27402       3.723761  7.591570  0.2927009 7.878683  0.2363188 -0.2871127     0.3761919 
1 1 1 9  2  30  o 1.801682  0.4369549 3.775677       1.792884  1.125781       4.358333  4.315447       1.967027  1.652887  0.7157202 1.950477  0.5014607 -0.2975900     0.8739098 
1 1 1 9  2  31  o 1.236390  0.4075965 -1.815013      2.170963  -1.137045      4.144958  -2.071303      2.548480  1.435153  0.6540524 1.037627  0.4865749 0.3975255      0.8151930 
1 1 1 9  2  32  o 7.879320  0.2507199 65.84525       3.376999  62.24029       6.728186  67.05924       3.904428  7.647324  0.4399046 8.111317  0.2406778 -0.4639931     0.5014398 
1 1 1 9  2  33  o 2.468405  0.3996587 9.194738       1.698453  1.482551       4.599568  10.41237       1.827621  1.749998  0.7461126 3.186810  0.2867476 -1.436812      0.7993173 
1 1 1 9  2  34  o 1.468556  0.3297682 2.260835       1.105054  2.824024       1.574004  1.713424       1.551798  1.607901  0.4638245 1.329211  0.4688871 0.2786893      0.6595365 
1 1 1 9  2  35  o 4.404114  0.1814346 19.81344       1.592835  21.82600       2.268072  17.85484       2.237459  4.628930  0.2449888 4.179298  0.2676836 0.4496317      0.3628692 
1 1 1 9  2  36  o 2.280239  0.3728823 6.959373       1.635434  2.790389       3.275738  8.343535       1.887502  1.725277  0.6673552 2.835201  0.3328692 -1.109924      0.7457646 
1 1 1 9  2  37  o 2.784607  0.3335968 9.109480       1.599415  9.948136       1.922607  7.224733       2.882206  3.093641  0.3107353 2.475573  0.5904158 0.6180682      0.6671936 
1 1 1 9  2  38  o 1.449054  0.3878888 2.065180       1.525148  2.453509       1.852038  1.246965       2.688335  1.499376  0.5132117 1.398732  0.5817599 0.1006436      0.7757775 
1 1 1 9  2  39  o 5.925854  0.2951739 37.55211       3.319759  36.17889       4.074120  40.26544       5.726834  5.839195  0.3488597 6.012512  0.4762430 -0.1733165     0.5903478 
1 1 1 9  2  40  f 2.369049  0.3412262 6.644299       1.561916  8.121854       2.070961  4.695120       2.378626  2.757079  0.3755716 1.981018  0.5698134 0.7760609      0.6824524 
1 1 1 9  2  41  o 4.516981  0.2197037 21.28784       1.982042  21.11781       2.728157  21.47790       2.884428  4.502561  0.3029561 4.531401  0.3182711 -0.2884007E-01 0.4394075 
1 1 1 9  2  42  o 1.602412  0.3600315 2.827995       1.311636  2.146224       1.779071  3.639864       1.941409  1.429332  0.5022534 1.775492  0.5159769 -0.3461601     0.7200630 
1 1 1 9  2  43  o 2.606744  0.2761041 7.281645       1.433984  7.062999       1.934534  7.548297       2.136374  2.569863  0.3763886 2.643626  0.4040613 -0.7376337E-01 0.5522082 
1 1 1 9  2  44  o 2.247333  0.3555113 6.657396       1.722132  2.331873       2.738937  9.485495       2.214675  1.531135  0.6049258 2.963531  0.3736549 -1.432395      0.7110226 
1 1 1 9  2  45  o 1.702096  0.3758919 3.551261       1.423924  3.791524       1.935972  3.268106       2.101685  1.764238  0.5159868 1.639955  0.5467508 0.1242836      0.7517837 
1 1 1 9  2  46  o 1.380887  0.3611822 1.919269       1.381614  0.8068817      1.903253  3.158470       2.008812  1.156756  0.4859142 1.605017  0.5345069 -0.4482611     0.7223643 
1 1 1 9  2  47  o 1.912783  0.3836157 4.932658       1.679014  2.516900       2.735314  6.393187       2.126843  1.511375  0.6021743 2.314191  0.4754262 -0.8028167     0.7672314 
1 1 1 9  2  48  o 2.970503  0.2576766 9.721598       1.529700  9.239104       2.143271  10.22258       2.183947  2.890583  0.3707334 3.050423  0.3579744 -0.1598408     0.5153532 
1 1 1 9  2  49  o 1.383152  0.3248696 1.245153       1.477621  -3.143311      2.237130  4.641217       1.967990  0.8391014 0.4092816 1.927202  0.5046282 -1.088101      0.6497392 
1 1 1 9  2  50  o 1.233796  0.3730471 1.054967       1.536409  1.004001       1.840867  1.171972       2.789217  1.156458  0.4812353 1.311134  0.5701485 -0.1546766     0.7460943 
1 1 1 9  2  51  o 0.9518356 0.3012482 -0.2508376     1.152736  0.5294207      1.850262  -0.7458125     1.473688  1.080918  0.4671944 0.8227535 0.3804356 0.2581640      0.6024964 
1 1 1 9  2  52  o 3.554625  0.2176606 13.87169       1.514303  13.21457       2.354578  14.33521       1.977528  3.448391  0.3414025 3.660859  0.2700907 -0.2124677     0.4353213 
1 1 1 9  2  53  o 1.805219  0.3623688 4.237714       1.352004  4.770133       2.118150  3.871656       1.756322  1.879287  0.5368396 1.731150  0.4868755 0.1481375      0.7247375 
1 1 1 9  2  54  o 1.117573  0.3120009 0.5050789      1.284903  -2.474487      1.944599  2.814027       1.711830  0.7833776 0.3819880 1.451768  0.4934201 -0.6683901     0.6240018 
1 1 1 9  2  55  o 1.368142  0.3793128 2.642119       1.610673  1.152039       2.666073  3.498553       2.021222  1.197960  0.5372216 1.538324  0.5356360 -0.3403640     0.7586257 
1 1 1 9  3  -54 o 1.273668  0.4028122 1.494023       1.967738  0.6645860      2.390763  3.235892       3.464595  1.115298  0.5036773 1.432039  0.6287605 -0.3167404     0.8056243 
1 1 1 9  3  -53 o 1.399405  0.4066371 2.512334       1.781741  1.846370       2.262446  3.599835       2.891131  1.271930  0.5317471 1.526879  0.6153534 -0.2549493     0.8132741 
1 1 1 9  3  -52 o 1.161290  0.3808420 -0.4419948     2.129735  0.7592874      3.048367  -1.587466      2.976712  1.258545  0.5685225 1.064034  0.5068972 0.1945111      0.7616841 
1 1 1 9  3  -51 o 2.523571  0.3636495 8.062613       1.767069  8.980518       2.644494  7.322155       2.375170  2.653030  0.5169736 2.394111  0.5115683 0.2589188      0.7272990 
1 1 1 9  3  -50 o 2.219558  0.4013103 6.689265       1.845154  4.876763       2.608396  8.504675       2.610488  1.855879  0.6086463 2.583237  0.5232108 -0.7273580     0.8026206 
1 1 1 9  3  -49 o 4.066044  0.2478567 18.28361       1.974428  14.02475       2.706395  23.12938       2.886860  3.520090  0.3844213 4.611998  0.3129728 -1.091908      0.4957133 
1 1 1 9  3  -48 o 2.596331  0.3693813 8.366152       1.881674  5.955383       2.575991  11.12406       2.755220  2.106125  0.5886943 3.086537  0.4463287 -0.9804115     0.7387627 
1 1 1 9  3  -47 o 1.331275  0.3856317 1.448647       1.690316  2.604878       2.387291  0.2862431      2.393656  1.493139  0.5717506 1.169412  0.5176373 0.3237273      0.7712634 
1 1 1 9  3  -46 f 1.222984  0.3823668 0.3563877      1.848432  0.8312779      2.619062  -0.1149048     2.609123  1.275144  0.5534877 1.170824  0.5277014 0.1043200      0.7647336 
1 1 1 9  3  -45 o 2.767737  0.4020110 9.645155       2.188668  7.688877       3.082520  11.63407       3.108127  2.395533  0.6336337 3.139941  0.4949339 -0.7444084     0.8040220 
1 1 1 9  3  -44 o 4.364476  0.2859664 20.32241       2.280186  23.64924       4.284784  19.00805       2.693204  4.518241  0.4741651 4.210711  0.3198039 0.3075299      0.5719327 
1 1 1 9  3  -43 o 4.103635  0.3179247 20.04401       2.394089  14.66311       3.836630  23.47540       3.063777  3.515991  0.5455973 4.691280  0.3265395 -1.175289      0.6358494 
1 1 1 9  3  -42 o 1.520385  0.4361977 1.611626       2.083291  0.2462579      2.692033  3.650138       3.289366  1.264635  0.5547750 1.776135  0.6732745 -0.5114999     0.8723955 
1 1 1 9  3  -41 o 1.915803  0.4140748 4.513865       1.849990  5.839593       2.371914  2.454761       2.956043  2.230923  0.5378747 1.600682  0.6297004 0.6302407      0.8281496 
1 1 1 9  3  -40 o 6.390179  0.3057708 47.40397       2.951917  49.57736       3.304580  38.82065       6.567112  6.953113  0.2376332 5.827245  0.5634835 1.125868       0.6115416 
1 1 1 9  3  -39 o 1.261732  0.3621545 0.9741325      1.467554  1.780800       2.009309  0.5178871E-01  2.148551  1.381934  0.5256413 1.141530  0.4983220 0.2404038      0.7243090 
1 1 1 9  3  -38 f 1.985008  0.3825139 4.593513       1.587868  5.981681       2.343314  3.414974       2.159143  2.257416  0.5283719 1.712601  0.5532547 0.5448145      0.7650279 
1 1 1 9  3  -37 o 1.649326  0.4024992 2.951000       1.603540  2.216637       2.081837  4.022249       2.514415  1.464693  0.5395775 1.833959  0.5973930 -0.3692662     0.8049983 
1 1 1 9  3  -36 o 4.513873  0.2076807 21.15958       1.873284  22.01009       2.718703  20.39079       2.584813  4.598985  0.2955764 4.428761  0.2918212 0.1702237      0.4153613 
1 1 1 9  3  -35 o 2.007825  0.4143577 4.868463       1.733919  3.807642       3.186223  5.314801       2.066747  1.847744  0.6695102 2.167907  0.4883903 -0.3201623     0.8287153 
1 1 1 9  3  -34 o 1.263617  0.3870350 0.1340905      1.747238  0.5606790      2.866003  -0.1182393     2.204227  1.375767  0.5878171 1.151466  0.5036421 0.2243000      0.7740700 
1 1 1 9  3  -33 o 4.378768  0.2742483 20.81833       2.284947  16.93097       3.614844  23.40507       2.948754  3.989797  0.4530110 4.767739  0.3092403 -0.7779419     0.5484966 
1 1 1 9  3  -32 o 3.427981  0.2574224 12.47097       1.723856  14.17329       2.323572  10.38689       2.570956  3.710725  0.3130887 3.145237  0.4087061 0.5654871      0.5148449 
1 1 1 9  3  -31 o 3.134228  0.2685361 10.31407       1.667240  10.77730       2.244272  9.743574       2.490584  3.223785  0.3480802 3.044672  0.4090070 0.1791127      0.5370722 
1 1 1 9  3  -30 o 1.757398  0.2988342 2.941066       1.486815  6.819736       1.981200  -2.059859      2.249636  2.549407  0.3885610 0.9653888 0.4541233 1.584019       0.5976685 
1 1 1 9  3  -29 o 5.314697  0.1768077 28.88423       1.879234  29.09891       2.676327  28.67544       2.639335  5.333777  0.2508847 5.295616  0.2492000 0.3816128E-01  0.3536153 
1 1 1 9  3  -28 o 10.40976  0.1699591 111.5825       3.472723  106.0483       5.378102  115.5401       4.547959  10.16289  0.2645951 10.65662  0.2133865 -0.4937325     0.3399182 
1 1 1 9  3  -27 o 5.883121  0.1742595 35.48873       2.040963  31.83373       2.898554  39.08286       2.874314  5.574537  0.2599816 6.191705  0.2321100 -0.6171684     0.3485190 
1 1 1 9  3  -26 o 1.967907  0.4066775 4.000776       1.565320  5.592365       2.987476  3.398478       1.837786  2.188186  0.6412602 1.747627  0.5003315 0.4405582      0.8133550 
1 1 1 9  3  -25 o 2.947229  0.3352859 9.685001       1.828957  6.020448       2.594109  13.30707       2.579030  2.310528  0.5658686 3.583930  0.3598047 -1.273402      0.6705719 
1 1 1 9  3  -24 o 7.675563  0.1991150 59.77686       2.854961  59.36958       3.463402  60.64040       5.043031  7.659674  0.2260802 7.691452  0.3278335 -0.3177786E-01 0.3982299 
1 1 1 9  3  -23 o 3.454087  0.2595836 12.34921       1.770142  10.18042       2.513112  14.48465       2.493719  3.142214  0.3998951 3.765960  0.3310868 -0.6237457     0.5191672 
1 1 1 9  3  -22 o 1.147420  0.3486618 -0.8437850E-02 1.438616  -0.6265641E-01 2.107409  0.3887773E-01  1.968688  1.159171  0.4998137 1.135669  0.4862575 0.2350140E-01  0.6973235 
1 1 1 9  3  -21 o 0.9890639 0.3122178 -0.7601997     1.272740  -0.1108677     1.820895  -1.380459      1.779664  1.074103  0.4638615 0.9040250 0.4180338 0.1700778      0.6244355 
1 1 1 9  3  -20 o 4.159604  0.2309810 17.61484       1.917579  16.55939       2.737245  18.63203       2.687180  4.034419  0.3392366 4.284790  0.3135720 -0.2503715     0.4619620 
1 1 1 9  3  -19 o 3.179236  0.2368315 10.27678       1.497802  10.27311       2.235852  10.27977       2.017379  3.175991  0.3519928 3.182482  0.3169506 -0.6490707E-02 0.4736630 
1 1 1 9  3  -18 o 1.278247  0.3295574 1.244419       1.185940  -0.1695828     1.829707  2.268811       1.557363  1.069163  0.4633496 1.487331  0.4687638 -0.4181683     0.6591148 
1 1 1 9  3  -17 o 8.056060  0.2736282 65.66078       4.408730  65.66078       4.408730  0.000000       0.000000  8.056060  0.2736282 ?         ?         ?              ?         
1 1 1 9  3  -16 o 9.767555  0.2522096 96.39589       4.926943  96.39589       4.926943  0.000000       0.000000  9.767555  0.2522096 ?         ?         ?              ?         
1 1 1 9  3  -15 o 2.818825  0.3881731 8.153978       2.188385  8.153978       2.188385  0.000000       0.000000  2.818825  0.3881731 ?         ?         ?              ?         
1 1 1 9  3  -14 o 0.9031220 0.4169982 -1.308724      1.761193  -1.308724      1.761193  0.000000       0.000000  0.9031220 0.4169982 ?         ?         ?              ?         
1 1 1 9  3  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  3  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  3  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  3  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  3  -9  o 2.541297  0.3947364 6.761916       2.006285  0.000000       0.000000  6.761916       2.006285  ?         ?         2.541297  0.3947364 ?              ?         
1 1 1 9  3  -8  o 4.258765  0.3322512 18.76600       2.829960  0.000000       0.000000  18.76600       2.829960  ?         ?         4.258765  0.3322512 ?              ?         
1 1 1 9  3  -7  o 4.126639  0.3296064 17.61874       2.720333  0.000000       0.000000  17.61874       2.720333  ?         ?         4.126639  0.3296064 ?              ?         
1 1 1 9  3  -6  f 1.649448  0.3447009 2.977171       1.213674  3.240122       1.797317  2.756766       1.645502  1.710378  0.4962888 1.588518  0.4785106 0.1218599      0.6894019 
1 1 1 9  3  -5  o 3.634111  0.2450107 13.81112       1.762165  11.68303       2.505834  15.89312       2.478546  3.343739  0.3747053 3.924483  0.3157800 -0.5807440     0.4900215 
1 1 1 9  3  -4  o 6.479976  0.2192137 43.25534       2.840043  43.99768       4.080958  42.55816       3.954863  6.532402  0.3123628 6.427550  0.3076493 0.1048517      0.4384274 
1 1 1 9  3  -3  o 5.084177  0.2234576 26.71457       2.266818  25.62216       3.273948  27.72048       3.141670  4.977710  0.3288608 5.190644  0.3026282 -0.2129335     0.4469153 
1 1 1 9  3  -2  o 2.398388  0.3640091 5.990079       1.746070  0.000000       0.000000  5.990079       1.746070  ?         ?         2.398388  0.3640091 ?              ?         
1 1 1 9  3  -1  o 4.657917  0.2575588 22.13996       2.399375  0.000000       0.000000  22.13996       2.399375  ?         ?         4.657917  0.2575588 ?              ?         
1 1 1 9  3  0   o 5.931019  0.2453311 35.82869       2.910127  0.000000       0.000000  35.82869       2.910127  ?         ?         5.931019  0.2453311 ?              ?         
1 1 1 9  3  1   o 1.366729  0.3889140 0.7774721E-01  1.240519  3.808975       3.269011  -0.5499548     1.340810  1.890303  0.6790708 0.8431545 0.3793143 1.047148       0.7778280 
1 1 1 9  3  2   f 1.252015  0.3371566 1.441769       0.9536173 -1.899809      3.237851  1.759158       0.9978784 1.220991  0.5643415 1.283039  0.3690757 -0.6204867E-01 0.6743132 
1 1 1 9  3  3   o 5.743312  0.3028437 35.25843       3.427963  31.98905       5.137837  37.88148       4.602039  5.468922  0.4697303 6.017702  0.3823752 -0.5487800     0.6056875 
1 1 1 9  3  4   o 4.405946  0.4811309 20.84287       4.239674  20.84287       4.239674  0.000000       0.000000  4.405946  0.4811309 ?         ?         ?              ?         
1 1 1 9  3  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  3  6   o 2.322634  0.7249525 6.457385       3.734757  6.457385       3.734757  0.000000       0.000000  2.322634  0.7249525 ?         ?         ?              ?         
1 1 1 9  3  7   o 1.588547  0.6430416 1.815220       3.172277  1.815220       3.172277  0.000000       0.000000  1.588547  0.6430416 ?         ?         ?              ?         
1 1 1 9  3  8   o 6.208970  0.3028887 39.66227       3.761253  39.66227       3.761253  0.000000       0.000000  6.208970  0.3028887 ?         ?         ?              ?         
1 1 1 9  3  9   o 4.313652  0.3835467 19.43379       3.308974  19.43379       3.308974  0.000000       0.000000  4.313652  0.3835467 ?         ?         ?              ?         
1 1 1 9  3  10  o 1.440700  0.4476644 0.5962066      1.969679  -2.049087      5.211322  1.037081       2.127494  1.574500  0.7234663 1.306900  0.5274565 0.2675995      0.8953289 
1 1 1 9  3  11  o 2.046929  0.3889373 4.275281       1.707572  7.238339       2.682071  2.255578       2.214339  2.554014  0.5418525 1.539843  0.5581080 1.014171       0.7778745 
1 1 1 9  3  12  o 9.303614  0.1969963 87.98561       3.661927  93.61002       5.283321  82.78547       5.080146  9.591201  0.2754254 9.016026  0.2817287 0.5751753      0.3939927 
1 1 1 9  3  13  o 4.778364  0.3490786 25.44486       2.917741  27.49903       3.480073  20.58410       5.353316  5.184481  0.3356241 4.372247  0.6121927 0.8122334      0.6981572 
1 1 1 9  3  14  o 2.052565  0.4384966 4.559538       1.947212  5.021174       2.889792  4.175627       2.635314  2.137628  0.6319004 1.967502  0.6081274 0.1701263      0.8769931 
1 1 1 9  3  15  o 2.210188  0.3806730 6.619606       1.563600  1.168064       3.843935  7.700474       1.711602  1.668447  0.6949372 2.751929  0.3109822 -1.083481      0.7613459 
1 1 1 9  3  16  o 11.41179  0.1736911 130.2290       3.863544  137.1561       6.273325  125.9962       4.903915  11.64259  0.2694129 11.18099  0.2192969 0.4615927      0.3473822 
1 1 1 9  3  17  o 3.545372  0.2824514 13.55465       1.874462  10.57524       3.035484  15.39104       2.383121  3.196033  0.4748831 3.894711  0.3059432 -0.6986783     0.5649028 
1 1 1 9  3  18  o 2.080527  0.3862673 4.704875       1.549205  4.405826       2.808626  4.835649       1.857300  2.031996  0.6277636 2.129058  0.4502474 -0.9706235E-01 0.7725347 
1 1 1 9  3  19  o 3.088477  0.3584243 10.17729       2.122196  8.119465       3.030476  12.15757       2.972830  2.737709  0.5719107 3.439245  0.4321922 -0.7015367     0.7168486 
1 1 1 9  3  20  o 11.17561  0.1931225 126.4426       4.309815  118.6589       6.104940  134.1759       6.085106  10.82829  0.2818978 11.52293  0.2640433 -0.6946440     0.3862450 
1 1 1 9  3  21  o 7.124683  0.2079411 51.37240       2.959673  48.09205       4.105231  54.92285       4.270901  6.886910  0.2980460 7.362457  0.2900459 -0.4755473     0.4158822 
1 1 1 9  3  22  o 1.676328  0.3972628 2.915702       1.567141  1.509886       2.881392  3.506243       1.867510  1.546705  0.6174800 1.805950  0.4999894 -0.2592450     0.7945256 
1 1 1 9  3  23  o 2.609284  0.3450300 6.900395       1.618950  8.149228       3.024312  6.398792       1.916701  2.724521  0.5731758 2.494046  0.3842554 0.2304754      0.6900599 
1 1 1 9  3  24  o 2.687097  0.2454084 7.400113       1.306298  7.589951       1.999482  7.258748       1.725435  2.712377  0.3685848 2.661816  0.3241086 0.5056024E-01  0.4908168 
1 1 1 9  3  25  o 3.643686  0.2780309 14.03592       1.933563  14.54895       2.429939  13.15036       3.192499  3.760102  0.3231215 3.527270  0.4525454 0.2328320      0.5560619 
1 1 1 9  3  26  o 2.335226  0.4116869 5.979631       1.575614  5.921054       1.726285  6.271935       3.856250  2.382940  0.3622174 2.287512  0.7394207 0.9542823E-01  0.8233737 
1 1 1 9  3  27  o 1.612724  0.3733600 2.980088       1.501041  0.1632331      2.938360  3.974742       1.746058  1.339245  0.5837468 1.886203  0.4656506 -0.5469584     0.7467200 
1 1 1 9  3  28  o 3.128267  0.2854049 9.997034       1.683289  11.62467       3.000378  9.249426       2.033452  3.280918  0.4572467 2.975617  0.3416858 0.3053014      0.5708097 
1 1 1 9  3  29  o 3.464076  0.4261834 13.64936       2.841125  14.08243       4.424202  13.34542       3.706352  3.449741  0.6653499 3.478410  0.5327652 -0.2866960E-01 0.8523668 
1 1 1 9  3  30  f 1.382694  0.3751112 1.666494       1.458664  -2.293520      3.520906  2.486989       1.602670  1.247370  0.5806347 1.518017  0.4750758 -0.2706470     0.7502224 
1 1 1 9  3  31  o 3.182934  0.3743843 10.67192       1.797522  11.91011       4.206141  10.39526       1.988226  3.188845  0.6802526 3.177023  0.3129071 0.1182151E-01  0.7487686 
1 1 1 9  3  32  o 4.187126  0.3391975 18.53658       2.063416  18.98451       5.150231  18.45093       2.252064  4.123182  0.6245458 4.251070  0.2648821 -0.1278877     0.6783951 
1 1 1 9  3  33  o 3.918499  0.2351938 15.89444       1.785121  15.93912       2.264158  15.82105       2.902025  3.942322  0.2871605 3.894675  0.3725631 0.4764676E-01  0.4703875 
1 1 1 9  3  34  o 2.182100  0.4381442 5.145939       2.156208  8.696624       3.275132  2.429590       2.864611  2.736306  0.6135987 1.627893  0.6256021 1.108413       0.8762884 
1 1 1 9  3  35  o 1.150660  0.3268991 0.6402113      1.244858  -1.051505      2.006912  1.698152       1.587067  0.9848845 0.4512200 1.316436  0.4731307 -0.3315511     0.6537982 
1 1 1 9  3  36  o 2.987516  0.3658341 11.60026       1.914985  15.08514       2.431368  5.906197       3.107905  3.794440  0.3203856 2.180592  0.6577927 1.613848       0.7316681 
1 1 1 9  3  37  o 3.713092  0.3256160 15.18126       2.139323  15.12736       2.512623  15.32334       4.079031  3.786698  0.3317696 3.639486  0.5603855 0.1472120      0.6512319 
1 1 1 9  3  38  o 1.647568  0.4769508 1.605629       2.265030  0.3613598      2.640332  5.073082       4.407644  1.275537  0.5546959 2.019600  0.7760416 -0.7440633     0.9539015 
1 1 1 9  3  39  o 2.712025  0.4536809 10.06668       2.271081  11.18170       2.585427  6.299525       4.752245  3.226769  0.4006217 2.197282  0.8141300 1.029487       0.9073617 
1 1 1 9  3  40  o 5.079333  0.2046688 27.24497       2.036045  30.17725       2.725950  23.54496       3.062077  5.416568  0.2516308 4.742098  0.3228610 0.6744695      0.4093376 
1 1 1 9  3  41  o 3.707458  0.2325482 14.88493       1.664002  11.43519       2.471353  17.74594       2.250614  3.273646  0.3774618 4.141270  0.2717300 -0.8676238     0.4650964 
1 1 1 9  3  42  o 1.331200  0.3893516 1.211017       1.686961  -0.2629075     3.031733  1.872038       2.030303  1.274459  0.5721083 1.387942  0.5282714 -0.1134830     0.7787032 
1 1 1 9  3  43  o 1.246025  0.3297563 0.9131086      1.291846  -1.142010      1.823556  2.983581       1.830355  0.9026864 0.4194131 1.589363  0.5089690 -0.6866766     0.6595125 
1 1 1 9  3  44  o 4.942598  0.1912349 25.74121       1.885855  24.32116       2.703679  27.08673       2.631777  4.799295  0.2816746 5.085901  0.2587326 -0.2866063     0.3824698 
1 1 1 9  3  45  o 4.335708  0.2069094 20.00110       1.791626  19.46923       2.578698  20.49743       2.491058  4.271714  0.3018342 4.399701  0.2830940 -0.1279874     0.4138189 
1 1 1 9  3  46  o 1.593244  0.3575434 3.052978       1.419042  4.598227       1.925093  1.214281       2.099944  1.938495  0.4948525 1.247993  0.5162075 0.6905024      0.7150868 
1 1 1 9  3  47  o 2.910012  0.2641700 9.371577       1.534216  9.023434       2.089880  9.778505       2.259444  2.857584  0.3656726 2.962439  0.3813486 -0.1048543     0.5283400 
1 1 1 9  3  48  o 2.767123  0.2908719 8.801445       1.552597  7.300381       2.159055  10.40894       2.234286  2.475077  0.4528471 3.059169  0.3651786 -0.5840914     0.5817438 
1 1 1 9  3  49  o 3.223539  0.2588977 11.67896       1.656954  12.18331       2.253367  11.08521       2.444909  3.324269  0.3389267 3.122809  0.3914599 0.2014596      0.5177954 
1 1 1 9  3  50  o 0.9353172 0.3056772 -0.9993407     1.357882  -1.987085      1.849255  0.1563438      2.000296  0.8109863 0.3898583 1.059648  0.4709191 -0.2486616     0.6113545 
1 1 1 9  3  51  o 2.279316  0.3359068 6.456599       1.481602  6.401538       2.096643  6.511520       2.093962  2.266902  0.4775240 2.291730  0.4725509 -0.2482748E-01 0.6718136 
1 1 1 9  3  52  o 3.999519  0.2184014 17.61076       1.746235  17.73476       2.509530  17.49435       2.431421  4.008152  0.3130532 3.990887  0.3046217 0.1726460E-01  0.4368028 
1 1 1 9  3  53  o 1.456819  0.3773550 2.864520       1.480392  1.827196       2.032289  4.037177       2.160796  1.254197  0.5120724 1.659442  0.5544088 -0.4052455     0.7547101 
1 1 1 9  3  54  o 1.133171  0.3347327 0.6816984      1.464217  2.859985       1.986944  -1.907026      2.166063  1.408511  0.5255234 0.8578313 0.4147399 0.5506801      0.6694654 
1 1 1 9  4  -53 o 1.080375  0.3567901 -0.2391839     1.920320  -1.357963      2.674155  0.9520025      2.759333  0.9835687 0.4717612 1.177181  0.5353860 -0.1936123     0.7135803 
1 1 1 9  4  -52 o 1.812748  0.4231994 5.266555       1.797716  4.796382       2.643948  5.670819       2.451639  1.709867  0.6110818 1.915629  0.5856365 -0.2057618     0.8463989 
1 1 1 9  4  -51 o 1.233072  0.3892928 0.5291591      1.925850  2.781019       3.105533  -0.8779681     2.454890  1.450255  0.6155474 1.015890  0.4767568 0.4343648      0.7785857 
1 1 1 9  4  -50 o 1.448696  0.4062288 2.353760       1.930599  -0.6187622E-02 2.883324  4.271634       2.599275  1.178538  0.5402727 1.718855  0.6067891 -0.5403169     0.8124577 
1 1 1 9  4  -49 o 6.695988  0.2020834 47.63186       2.666524  44.50786       3.445292  52.29871       4.210971  6.457014  0.2667868 6.934962  0.3036045 -0.4779487     0.4041669 
1 1 1 9  4  -48 o 1.724895  0.4065193 3.834833       1.820030  1.553987       2.544858  6.222894       2.603983  1.320425  0.5586478 2.129364  0.5907151 -0.8089386     0.8130385 
1 1 1 9  4  -47 o 1.360732  0.4004218 0.8177350      1.883038  4.094271       3.021881  -1.262140      2.407623  1.712900  0.6462783 1.008563  0.4729428 0.7043376      0.8008437 
1 1 1 9  4  -46 o 1.474628  0.4732226 0.3165343      2.580551  4.919055       5.211115  -1.178810      2.970321  1.819463  0.7852349 1.129794  0.5283602 0.6896690      0.9464452 
1 1 1 9  4  -45 o 3.182177  0.3468963 12.23211       2.052699  11.17669       3.293820  12.90228       2.624716  2.962660  0.5766367 3.401694  0.3857955 -0.4390335     0.6937925 
1 1 1 9  4  -44 o 2.138382  0.4526899 5.999382       1.953359  6.872535       3.716340  5.666072       2.296116  2.153341  0.7270401 2.123423  0.5395605 0.2991748E-01  0.9053799 
1 1 1 9  4  -43 o 2.443197  0.3778688 7.367151       1.779333  7.276213       2.346040  7.490301       2.730120  2.459897  0.4940142 2.426498  0.5719172 0.3339934E-01  0.7557376 
1 1 1 9  4  -42 o 1.366868  0.3750263 1.396069       1.636930  3.453113       2.286123  -0.7681713     2.344934  1.670697  0.5702003 1.063038  0.4872889 0.6076587      0.7500526 
1 1 1 9  4  -41 o 2.161656  0.4563134 6.123329       2.115046  6.275280       2.759386  5.906906       3.293158  2.223605  0.6045653 2.099707  0.6836582 0.1238978      0.9126269 
1 1 1 9  4  -40 o 4.084684  0.4387991 20.55016       3.281344  22.07240       4.163957  18.05594       5.330058  4.449598  0.4679025 3.719771  0.7424592 0.7298274      0.8775982 
1 1 1 9  4  -39 o 1.420201  0.3872378 0.3177229      2.022474  4.159898       2.625932  -5.284907      3.170961  1.869437  0.6105723 0.9709651 0.4764599 0.8984717      0.7744757 
1 1 1 9  4  -38 o 1.626133  0.4226872 2.588542       1.909605  0.9165846      2.718570  4.216988       2.682961  1.366145  0.5776628 1.886120  0.6172225 -0.5199751     0.8453744 
1 1 1 9  4  -37 o 2.018228  0.3879271 4.789107       1.658724  6.273137       2.357932  3.335257       2.333834  2.327920  0.5196121 1.708535  0.5761535 0.6193845      0.7758541 
1 1 1 9  4  -36 o 2.037945  0.3624250 4.960198       1.515336  3.506870       2.230667  6.205592       2.064933  1.732790  0.5625908 2.343101  0.4570547 -0.6103104     0.7248499 
1 1 1 9  4  -35 o 1.417877  0.3784335 1.888808       1.501481  2.718081       2.116338  1.048349       2.130564  1.565357  0.5479222 1.270398  0.5221389 0.2949599      0.7568671 
1 1 1 9  4  -34 o 1.812470  0.4305132 3.914484       1.820748  3.157392       3.218534  4.270803       2.208021  1.722694  0.6628565 1.902247  0.5495342 -0.1795535     0.8610265 
1 1 1 9  4  -33 o 5.887866  0.2166013 36.47377       2.434298  34.39137       4.028129  37.67181       3.055330  5.717999  0.3522324 6.057734  0.2521842 -0.3397350     0.4332026 
1 1 1 9  4  -32 o 11.11211  0.1844704 127.5667       3.937050  122.5067       6.471018  130.5405       4.960870  10.89633  0.2969356 11.32788  0.2189672 -0.4315462     0.3689409 
1 1 1 9  4  -31 o 2.394288  0.3512086 6.377524       1.626094  6.602602       2.270150  6.140357       2.330320  2.445436  0.4812982 2.343139  0.5116071 0.1022975      0.7024171 
1 1 1 9  4  -30 o 1.482168  0.3797987 2.111756       1.460110  2.485813       1.959651  1.644945       2.189175  1.548400  0.5279214 1.415936  0.5461569 0.1324637      0.7595975 
1 1 1 9  4  -29 o 1.425658  0.3744843 1.833775       1.422134  1.630021       1.947014  2.066802       2.082186  1.373668  0.5186443 1.477648  0.5403351 -0.1039801     0.7489685 
1 1 1 9  4  -28 o 6.250094  0.1817957 39.18249       2.252916  34.05579       2.969700  46.13354       3.457954  5.776742  0.2570393 6.723446  0.2571564 -0.9467039     0.3635913 
1 1 1 9  4  -27 o 3.068782  0.2623667 9.848344       1.608882  9.770275       2.225905  9.933749       2.328142  3.058641  0.3638716 3.078923  0.3780774 -0.2028131E-01 0.5247334 
1 1 1 9  4  -26 o 2.144482  0.3729190 5.249631       1.588390  5.130498       2.272245  5.363479       2.221268  2.116807  0.5361328 2.172157  0.5184938 -0.5534959E-01 0.7458379 
1 1 1 9  4  -25 o 3.371150  0.2562316 11.95288       1.711156  12.08172       2.279082  11.78641       2.590624  3.403792  0.3347857 3.338509  0.3879912 0.6528258E-01  0.5124633 
1 1 1 9  4  -24 o 4.327380  0.2127698 19.35110       1.827806  19.42227       2.445301  19.26099       2.751528  4.345045  0.2813896 4.309716  0.3192239 0.3532887E-01  0.4255397 
1 1 1 9  4  -23 o 2.942537  0.2497091 9.015489       1.467343  8.397134       2.059523  9.652955       2.091109  2.836761  0.3630062 3.048314  0.3429944 -0.2115531     0.4994183 
1 1 1 9  4  -22 o 2.036365  0.3258174 4.588842       1.298669  3.965180       1.881261  5.156600       1.794966  1.891358  0.4924858 2.181372  0.4267150 -0.2900145     0.6516348 
1 1 1 9  4  -21 o 1.080684  0.3505235 -1.370319      1.580004  -1.731447      1.906534  -0.5784382     2.823217  0.9012485 0.4220577 1.260119  0.5597626 -0.3588703     0.7010470 
1 1 1 9  4  -20 o 0.8864012 0.4130611 -1.535599      1.789682  -1.535599      1.789682  0.000000       0.000000  0.8864012 0.4130611 ?         ?         ?              ?         
1 1 1 9  4  -19 o 2.466317  0.4531777 6.985610       2.073047  7.366416       2.380289  5.789536       4.218482  2.625584  0.4705727 2.307050  0.7746235 0.3185346      0.9063554 
1 1 1 9  4  -18 o 2.107818  0.5579737 3.837169       3.271845  1.722458       4.596548  6.009030       4.658245  1.845349  0.7635431 2.370287  0.8138432 -0.5249375     1.115947  
1 1 1 9  4  -17 o 10.23044  0.4680165 108.2885       9.576030  108.2885       9.576030  0.000000       0.000000  10.23044  0.4680165 ?         ?         ?              ?         
1 1 1 9  4  -16 o 7.717798  0.4553634 61.44451       7.028805  61.44451       7.028805  0.000000       0.000000  7.717798  0.4553634 ?         ?         ?              ?         
1 1 1 9  4  -15 o 2.505204  0.7630287 6.937049       4.167185  6.937049       4.167185  0.000000       0.000000  2.505204  0.7630287 ?         ?         ?              ?         
1 1 1 9  4  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  4  -13 o 1.502728  0.5297961 2.109844       1.980874  0.000000       0.000000  2.109844       1.980874  ?         ?         1.502728  0.5297961 ?              ?         
1 1 1 9  4  -12 o 2.561770  0.3685644 7.038023       1.827859  6.506250       2.827288  7.419901       2.395906  2.440636  0.5865019 2.682904  0.4465137 -0.2422674     0.7371289 
1 1 1 9  4  -11 o 5.457885  0.2519030 29.99566       2.718757  32.95807       4.240936  27.92871       3.542455  5.678368  0.3734291 5.237402  0.3381882 0.4409657      0.5038061 
1 1 1 9  4  -10 o 0.7045071 0.3400370 -2.214061      1.440735  0.000000       0.000000  -2.214061      1.440735  ?         ?         0.7045071 0.3400370 ?              ?         
1 1 1 9  4  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  4  -8  o 5.997724  0.3127299 36.59111       3.751334  0.000000       0.000000  36.59111       3.751334  ?         ?         5.997724  0.3127299 ?              ?         
1 1 1 9  4  -7  o 4.069747  0.3971613 17.04251       3.232692  0.000000       0.000000  17.04251       3.232692  ?         ?         4.069747  0.3971613 ?              ?         
1 1 1 9  4  -6  o 2.170371  0.5853181 5.188091       2.598910  0.000000       0.000000  5.188091       2.598910  ?         ?         2.170371  0.5853181 ?              ?         
1 1 1 9  4  -5  o 3.951441  0.3648126 16.02477       2.883071  0.000000       0.000000  16.02477       2.883071  ?         ?         3.951441  0.3648126 ?              ?         
1 1 1 9  4  -4  o 1.815159  0.3472777 3.509826       1.345035  4.954039       1.937923  2.167493       1.868319  2.140954  0.4658274 1.489364  0.5151815 0.6515898      0.6945553 
1 1 1 9  4  -3  o 4.610982  0.2461550 21.67990       2.263348  23.97836       3.340946  19.73022       3.077032  4.836482  0.3453901 4.385483  0.3508202 0.4509988      0.4923100 
1 1 1 9  4  -2  o 1.434156  0.3423541 2.013341       1.187243  2.615511       1.676508  1.407555       1.681535  1.572601  0.4848747 1.295711  0.4834479 0.2768904      0.6847082 
1 1 1 9  4  -1  o 3.448397  0.3596936 12.22785       2.480733  12.22785       2.480733  0.000000       0.000000  3.448397  0.3596936 ?         ?         ?              ?         
1 1 1 9  4  0   o 4.082136  0.3203703 18.41829       2.317464  15.00041       4.180961  19.93411       2.784330  3.747339  0.5578574 4.416933  0.3151882 -0.6695945     0.6407406 
1 1 1 9  4  1   o 5.002133  0.4663617 26.21126       4.665606  26.21126       4.665606  0.000000       0.000000  5.002133  0.4663617 ?         ?         ?              ?         
1 1 1 9  4  2   o 1.492185  0.3938217 1.921668       1.295160  1.401763       3.271925  2.018268       1.410360  1.585187  0.6487651 1.399183  0.4466386 0.1860037      0.7876434 
1 1 1 9  4  3   o 4.190504  0.2581944 17.80649       2.163929  0.000000       0.000000  17.80649       2.163929  ?         ?         4.190504  0.2581944 ?              ?         
1 1 1 9  4  4   f 10.88793  0.2616250 122.3337       5.619112  118.6728       8.611100  125.0486       7.415506  10.71915  0.4016689 11.05671  0.3353395 -0.3375597     0.5232500 
1 1 1 9  4  5   o 1.882634  0.4104346 3.764313       1.541129  3.463176       3.229393  3.853118       1.753706  1.878591  0.6749348 1.886677  0.4672143 -0.8085489E-02 0.8208691 
1 1 1 9  4  6   o 1.123902  0.5317470 -3.312922      3.166365  -3.312922      3.166365  0.000000       0.000000  1.123902  0.5317470 ?         ?         ?              ?         
1 1 1 9  4  7   o 2.652508  0.7069485 7.950347       3.818379  7.950347       3.818379  0.000000       0.000000  2.652508  0.7069485 ?         ?         ?              ?         
1 1 1 9  4  8   o 6.510305  0.4299125 43.76106       5.597723  43.76106       5.597723  0.000000       0.000000  6.510305  0.4299125 ?         ?         ?              ?         
1 1 1 9  4  9   o 1.263079  0.4091055 -1.185956      1.949852  -1.790467      4.155351  -1.015269      2.208035  1.453712  0.6595517 1.072447  0.4842115 0.3812648      0.8182110 
1 1 1 9  4  10  o 1.217129  0.5280830 -0.1753125     2.382149  -0.1753125     2.382149  0.000000       0.000000  1.217129  0.5280830 ?         ?         ?              ?         
1 1 1 9  4  11  o 2.384837  0.4523979 6.349948       2.176629  5.624834       3.557324  6.783881       2.751894  2.272994  0.7072055 2.496681  0.5643721 -0.2236874     0.9047958 
1 1 1 9  4  12  f 6.444786  0.2945491 42.43135       3.311996  43.09373       6.545720  42.20342       3.839792  6.437176  0.5084310 6.452395  0.2975478 -0.1521873E-01 0.5890983 
1 1 1 9  4  13  o 5.360645  0.2363518 29.20600       2.533143  29.74462       3.640338  28.70035       3.527153  5.407921  0.3365746 5.313369  0.3319130 0.9455156E-01  0.4727036 
1 1 1 9  4  14  o 1.263943  0.3635852 -0.5167106     1.728381  -4.231439      2.616042  2.360865       2.302473  0.9299811 0.4510942 1.597905  0.5703427 -0.6679236     0.7271704 
1 1 1 9  4  15  o 2.017350  0.4343712 4.354331       1.908685  4.205596       2.808457  4.481996       2.601934  1.994339  0.6295965 2.040361  0.5985998 -0.4602277E-01 0.8687425 
1 1 1 9  4  16  o 5.101234  0.2420539 26.46699       2.468377  25.38102       3.442744  27.61580       3.540951  4.992992  0.3447577 5.209476  0.3398567 -0.2164845     0.4841079 
1 1 1 9  4  17  o 8.774990  0.2454968 79.19091       3.498595  77.18627       7.583835  79.73288       3.943269  8.655155  0.4381109 8.894826  0.2216608 -0.2396708     0.4909935 
1 1 1 9  4  18  o 2.469563  0.4733724 7.075915       2.391088  5.096623       4.131011  8.073117       2.932197  2.211697  0.7660023 2.727428  0.5563868 -0.5157304     0.9467448 
1 1 1 9  4  19  o 2.068337  0.4267784 4.888197       1.663819  3.060050       4.017932  5.266565       1.827906  1.913019  0.7393450 2.223656  0.4265303 -0.3106376     0.8535568 
1 1 1 9  4  20  o 7.489226  0.1655461 56.76979       2.478485  58.74090       3.505428  54.79940       3.504787  7.620791  0.2299911 7.357662  0.2381726 0.2631288      0.3310922 
1 1 1 9  4  21  o 5.942011  0.2026581 36.78902       2.273190  33.63321       3.822687  38.51548       2.827424  5.718933  0.3342133 6.165090  0.2293093 -0.4461565     0.4053162 
1 1 1 9  4  22  o 2.888173  0.3505764 9.342288       1.810692  8.250792       3.164688  9.873501       2.207770  2.690612  0.6030247 3.085735  0.3577381 -0.3951230     0.7011529 
1 1 1 9  4  23  o 1.593435  0.4326775 2.235775       2.020321  3.372873       2.447289  -0.1973699     3.579894  1.756760  0.5900036 1.430111  0.6330365 0.3266488      0.8653551 
1 1 1 9  4  24  o 2.721644  0.4563371 8.710024       2.381678  8.486992       2.989880  9.097266       3.939695  2.719711  0.5679959 2.723578  0.7143913 -0.3866911E-02 0.9126742 
1 1 1 9  4  25  o 3.387429  0.2964416 12.28255       1.946119  12.06475       3.139697  12.41844       2.479998  3.335204  0.4706904 3.439654  0.3605010 -0.1044507     0.5928832 
1 1 1 9  4  26  o 1.378129  0.3959850 0.7285090      1.693310  2.749298       2.836819  -0.3900107     2.110537  1.665509  0.6266499 1.090749  0.4842793 0.5747600      0.7919700 
1 1 1 9  4  27  o 1.484348  0.3995409 1.769992       1.507603  2.744499       2.846778  1.390157       1.777292  1.676541  0.6283451 1.292155  0.4936742 0.3843859      0.7990819 
1 1 1 9  4  28  o 2.717304  0.4422200 6.747724       1.705353  11.25834       4.907315  6.128180       1.818703  3.011541  0.8008694 2.423066  0.3752896 0.5884748      0.8844400 
1 1 1 9  4  29  o 2.142612  0.4392354 5.372768       1.717036  4.102602       4.297643  5.614028       1.873021  2.009013  0.7676443 2.276212  0.4271221 -0.2671993     0.8784709 
1 1 1 9  4  30  o 1.056463  0.3241754 -0.1258820E-01 1.230649  -0.2331825     2.056633  0.1104542      1.535985  1.104886  0.4847943 1.008040  0.4305036 0.9684551E-01  0.6483508 
1 1 1 9  4  31  o 2.209527  0.3393634 5.883083       1.680544  9.614687       2.237821  1.056730       2.544996  3.035422  0.3686177 1.383631  0.5699044 1.651791       0.6787268 
1 1 1 9  4  32  o 6.433641  0.1941979 41.61500       2.361492  45.30278       4.141763  39.83868       2.874506  6.614806  0.3130676 6.252477  0.2298694 0.3623285      0.3883957 
1 1 1 9  4  33  o 1.206305  0.3645168 0.5082103      1.470318  -0.1916263     2.742488  0.7905050      1.741798  1.249962  0.5536445 1.162648  0.4743076 0.8731413E-01  0.7290335 
1 1 1 9  4  34  o 1.430538  0.3671438 2.107522       1.360985  1.721220       2.081769  2.395875       1.798584  1.378442  0.5323399 1.482635  0.5057595 -0.1041924     0.7342877 
1 1 1 9  4  35  o 1.595198  0.4199958 2.671913       1.747926  2.475326       2.203714  3.005387       2.870175  1.524411  0.5561161 1.665985  0.6295400 -0.1415737     0.8399915 
1 1 1 9  4  36  o 2.889558  0.3439623 9.416545       1.833666  9.428377       2.271874  9.394432       3.105842  2.965279  0.3830793 2.813836  0.5713934 0.1514425      0.6879245 
1 1 1 9  4  37  o 2.792011  0.4863177 6.637100       2.267700  4.424215       2.491452  17.32356       5.475074  1.927288  0.5905682 3.656734  0.7728188 -1.729446      0.9726354 
1 1 1 9  4  38  o 1.655716  0.4844664 2.211753       2.430437  2.177255       2.864974  2.300315       4.590309  1.556934  0.6175546 1.754498  0.7466305 -0.1975636     0.9689329 
1 1 1 9  4  39  o 1.628205  0.4420471 2.791660       1.970417  3.568667       2.172594  -0.8099407     4.677497  1.751903  0.5538291 1.504506  0.6891269 0.2473963      0.8840942 
1 1 1 9  4  40  o 4.510890  0.2038506 21.27220       1.820626  25.10812       2.615036  17.66386       2.536279  4.920513  0.2657279 4.101266  0.3092068 0.8192468      0.4077011 
1 1 1 9  4  41  o 2.923969  0.3099386 9.613818       1.751472  7.999255       2.420419  11.38857       2.537648  2.623296  0.4789816 3.224643  0.3934774 -0.6013470     0.6198773 
1 1 1 9  4  42  o 0.9902833 0.3220760 -0.8419849     1.456658  -1.202343      2.243509  -0.5793599     1.915264  0.9990110 0.4645136 0.9815555 0.4462723 0.1745552E-01  0.6441520 
1 1 1 9  4  43  o 1.283254  0.3746411 1.326860       1.552917  1.178951       2.377812  1.436867       2.050642  1.287303  0.5420624 1.279204  0.5172932 0.8099556E-02  0.7492822 
1 1 1 9  4  44  o 5.921250  0.1853880 36.74336       2.179676  31.17359       2.998660  42.98294       3.173850  5.431160  0.2760608 6.411340  0.2475184 -0.9801803     0.3707761 
1 1 1 9  4  45  o 4.667511  0.2115293 23.53333       1.949519  26.06361       2.668938  20.63904       2.854477  4.968664  0.2685770 4.366359  0.3268715 0.6023054      0.4230586 
1 1 1 9  4  46  o 0.9102110 0.2986270 -1.583434      1.386875  -3.663274      2.022537  0.2624225      1.905376  0.7531666 0.3716995 1.067255  0.4674952 -0.3140889     0.5972540 
1 1 1 9  4  47  o 1.401055  0.3729378 2.056949       1.570717  0.1363587      2.324162  3.671625       2.131040  1.126479  0.5036296 1.675631  0.5501705 -0.5491519     0.7458755 
1 1 1 9  4  48  o 5.386883  0.1994966 31.16894       2.143054  30.66771       3.133482  31.60942       2.937478  5.330505  0.2939198 5.443260  0.2698271 -0.1127553     0.3989931 
1 1 1 9  4  49  o 2.440114  0.3806184 7.739479       1.807825  7.931291       2.560839  7.548917       2.552481  2.477627  0.5326347 2.402602  0.5438583 0.7502437E-01  0.7612368 
1 1 1 9  4  50  o 1.144786  0.3675558 0.2215082E-01  1.768811  0.9297397      2.879700  -0.5277282     2.241487  1.266032  0.5636991 1.023540  0.4718395 0.2424923      0.7351117 
1 1 1 9  4  51  o 1.174976  0.3608415 0.9527399      1.604853  1.683153       2.198698  0.1198708      2.347847  1.261008  0.5254362 1.088945  0.4947151 0.1720632      0.7216829 
1 1 1 9  4  52  o 1.860969  0.3777108 5.081227       1.529804  6.153671       2.115236  3.905063       2.215160  2.117459  0.5063186 1.604478  0.5606277 0.5129803      0.7554217 
1 1 1 9  4  53  o 1.755285  0.4168675 4.897123       1.756233  6.404946       2.631384  3.685960       2.358362  1.985164  0.6066968 1.525406  0.5718681 0.4597578      0.8337350 
1 1 1 9  5  -51 o 1.221176  0.3856395 1.405751       1.921079  1.583491       2.595585  1.190436       2.856793  1.231542  0.5423858 1.210809  0.5483510 0.2073348E-01  0.7712790 
1 1 1 9  5  -50 o 1.795349  0.4280529 5.107941       1.895527  3.633073       2.655175  6.640871       2.706934  1.530940  0.5984156 2.059757  0.6122222 -0.5288171     0.8561058 
1 1 1 9  5  -49 o 2.112040  0.4216699 6.452662       1.854861  6.178567       2.523487  6.774790       2.735684  2.077452  0.5833660 2.146628  0.6090205 -0.6917596E-01 0.8433397 
1 1 1 9  5  -48 o 3.810116  0.3348614 17.70386       2.500724  14.01578       3.463327  21.72125       3.614641  3.321983  0.5212740 4.298248  0.4204784 -0.9762652     0.6697228 
1 1 1 9  5  -47 o 2.363873  0.4734764 8.322477       2.344688  7.931719       3.354693  8.695662       3.278402  2.286108  0.6820151 2.441638  0.6569437 -0.1555300     0.9469528 
1 1 1 9  5  -46 o 2.002888  0.4199142 5.752768       1.911914  3.902598       2.937125  7.113209       2.518584  1.672337  0.6356573 2.333439  0.5488641 -0.6611022     0.8398285 
1 1 1 9  5  -45 o 4.370853  0.2643787 21.48992       2.271540  20.91726       3.504582  21.90480       2.982974  4.272387  0.4101433 4.469319  0.3337168 -0.1969318     0.5287575 
1 1 1 9  5  -44 o 4.986955  0.2151004 26.77968       2.142241  27.89113       3.000749  25.62446       3.059271  5.104214  0.2939482 4.869695  0.3141132 0.2345185      0.4302007 
1 1 1 9  5  -43 o 1.507523  0.3823418 2.354805       1.655644  4.552623       2.326591  0.9998717E-01  2.356567  1.871284  0.5701788 1.143762  0.5095459 0.7275218      0.7646835 
1 1 1 9  5  -42 o 1.656221  0.3245877 1.851899       1.633834  -3.077792      2.252782  7.322182       2.373090  0.8526353 0.4147313 2.459807  0.4994264 -1.607172      0.6491755 
1 1 1 9  5  -41 o 2.910788  0.3961484 10.70916       2.228457  7.442903       3.155513  13.95892       3.147532  2.336999  0.6509668 3.484577  0.4516375 -1.147578      0.7922968 
1 1 1 9  5  -40 o 2.060888  0.4452783 5.616073       1.974939  5.501126       2.511336  5.802382       3.197218  2.070066  0.5821950 2.051711  0.6738992 0.1835513E-01  0.8905566 
1 1 1 9  5  -39 o 1.310618  0.4263315 -0.7645195E-01 2.198201  0.6585012      2.403306  -3.839324      5.437997  1.243023  0.5348657 1.378212  0.6640427 -0.1351889     0.8526629 
1 1 1 9  5  -38 o 2.043487  0.4688645 5.127652       2.162071  4.189562       2.776661  6.572371       3.445818  1.849386  0.6284178 2.237587  0.6960077 -0.3882005     0.9377290 
1 1 1 9  5  -37 o 4.787587  0.2306414 24.11372       2.188456  23.90632       3.311840  24.27448       2.915749  4.752905  0.3484017 4.822269  0.3023212 -0.6936359E-01 0.4612828 
1 1 1 9  5  -36 o 4.946692  0.2709849 27.24148       2.371174  23.30749       4.337324  28.91842       2.831812  4.601165  0.4713289 5.292219  0.2675449 -0.6910539     0.5419697 
1 1 1 9  5  -35 o 5.270274  0.2174197 29.38726       2.245130  26.27487       3.416898  31.75191       2.978289  4.995415  0.3420034 5.545134  0.2685498 -0.5497189     0.4348394 
1 1 1 9  5  -34 o 1.529417  0.4493237 1.897984       2.067000  2.661463       2.240449  -2.468028      5.357706  1.568520  0.5623155 1.490314  0.7009768 0.7820594E-01  0.8986474 
1 1 1 9  5  -33 o 4.925566  0.2425849 25.15244       2.268186  27.44617       3.935859  24.01188       2.775397  5.050374  0.3896602 4.800758  0.2890582 0.2496157      0.4851697 
1 1 1 9  5  -32 o 3.976067  0.4414683 19.92270       2.274848  17.01570       5.805739  20.44996       2.472557  3.514300  0.8378377 4.437835  0.2785770 -0.9235349     0.8829367 
1 1 1 9  5  -31 o 1.337221  0.3747055 0.4222743      1.609150  3.359164       2.570915  -1.469325      2.063281  1.721614  0.6038347 0.9528279 0.4438474 0.7687865      0.7494110 
1 1 1 9  5  -30 o 1.895878  0.4255171 3.951634       1.854798  5.810332       2.832780  2.556801       2.453973  2.206067  0.6175908 1.585689  0.5855261 0.6203780      0.8510342 
1 1 1 9  5  -29 o 1.993456  0.3709880 4.506444       1.522424  5.545928       2.168618  3.496314       2.137778  2.221415  0.5001621 1.765497  0.5480569 0.4559176      0.7419761 
1 1 1 9  5  -28 o 2.146363  0.3775211 5.348861       1.604127  4.389701       2.595758  5.941489       2.040372  1.964362  0.6029496 2.328363  0.4544672 -0.3640010     0.7550421 
1 1 1 9  5  -27 o 2.959056  0.2934957 9.206233       1.734790  9.340264       2.523578  9.086146       2.388702  2.976290  0.4239469 2.941823  0.4059901 0.3446651E-01  0.5869914 
1 1 1 9  5  -26 o 2.754252  0.4268945 8.979044       1.973030  9.354234       2.232213  7.638995       4.218621  2.996935  0.3724160 2.511569  0.7682852 0.4853659      0.8537891 
1 1 1 9  5  -25 o 8.511721  0.2330497 72.81262       3.380323  70.97491       3.857014  78.89926       7.019425  8.356569  0.2307774 8.666871  0.4049573 -0.3103018     0.4660994 
1 1 1 9  5  -24 o 1.044405  0.4575669 -0.1974136     1.826019  -0.1974136     1.826019  0.000000       0.000000  1.044405  0.4575669 ?         ?         ?              ?         
1 1 1 9  5  -23 o 2.967196  0.4493994 10.19581       2.538127  9.710969       3.248694  10.95539       4.066304  2.912292  0.5781509 3.022099  0.6881722 -0.1098068     0.8987988 
1 1 1 9  5  -22 o 2.423431  0.5512022 7.014663       2.842329  8.806793       5.223175  6.260690       3.387875  2.577126  0.8619621 2.269737  0.6872533 0.3073890      1.102404  
1 1 1 9  5  -21 o 4.986914  0.3603708 27.27660       3.527924  27.57032       5.533604  27.07545       4.579264  4.965711  0.5571814 5.008117  0.4571842 -0.4240608E-01 0.7207416 
1 1 1 9  5  -20 o 8.546614  0.4659886 78.76976       7.965249  78.76976       7.965249  0.000000       0.000000  8.546614  0.4659886 ?         ?         ?              ?         
1 1 1 9  5  -19 o 2.458914  0.4000009 9.433427       2.046834  -1.203092      5.107141  11.46884       2.234109  1.593114  0.7260282 3.324714  0.3359852 -1.731600      0.8000019 
1 1 1 9  5  -18 o 1.778535  0.5912690 3.444221       2.458507  0.000000       0.000000  3.444221       2.458507  ?         ?         1.778535  0.5912690 ?              ?         
1 1 1 9  5  -17 o 3.168323  0.3340597 10.91961       1.988726  7.674947       2.779065  14.32516       2.847136  2.625202  0.5470502 3.711444  0.3835618 -1.086242      0.6681195 
1 1 1 9  5  -16 o 4.591460  0.3476087 20.68820       2.881645  26.29048       5.651746  18.72019       3.349766  4.935403  0.5725719 4.247517  0.3943205 0.6878862      0.6952174 
1 1 1 9  5  -15 o 6.225544  0.2442348 39.85228       3.031760  38.04394       4.394490  41.49471       4.188066  6.083142  0.3612023 6.367946  0.3288396 -0.2848039     0.4884697 
1 1 1 9  5  -14 o 1.452988  0.5608431 1.600509       2.309754  1.600509       2.309754  0.000000       0.000000  1.452988  0.5608431 ?         ?         ?              ?         
1 1 1 9  5  -13 o 4.531177  0.3809356 21.05245       3.452173  21.05245       3.452173  0.000000       0.000000  4.531177  0.3809356 ?         ?         ?              ?         
1 1 1 9  5  -12 o 6.295889  0.3538108 40.45763       4.455108  40.45763       4.455108  0.000000       0.000000  6.295889  0.3538108 ?         ?         ?              ?         
1 1 1 9  5  -11 o 1.394255  0.3824522 0.8869979      1.596852  -0.4811492     2.109511  2.723052       2.443757  1.107509  0.4883015 1.681001  0.5887617 -0.5734921     0.7649044 
1 1 1 9  5  -10 o 1.116194  0.3396219 -0.3119680     1.434513  0.8044731      1.921166  -1.718810      2.156600  1.244395  0.5015794 0.9879930 0.4580286 0.2564018      0.6792437 
1 1 1 9  5  -9  o 2.525019  0.3713841 6.869543       1.814963  6.180178       2.552296  7.574743       2.581443  2.388075  0.5462400 2.661962  0.5033154 -0.2738874     0.7427682 
1 1 1 9  5  -8  o 4.338717  0.3684790 19.20873       3.197452  0.000000       0.000000  19.20873       3.197452  ?         ?         4.338717  0.3684790 ?              ?         
1 1 1 9  5  -7  o 4.569768  0.2667094 21.26388       2.422589  21.87980       3.654800  20.78117       3.235507  4.623971  0.3952014 4.515566  0.3582615 0.1084046      0.5334187 
1 1 1 9  5  -6  o 1.664395  0.5311646 2.852401       1.994787  0.000000       0.000000  2.852401       1.994787  ?         ?         1.664395  0.5311646 ?              ?         
1 1 1 9  5  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  5  -4  o 1.844991  0.5375738 3.630163       2.104879  0.000000       0.000000  3.630163       2.104879  ?         ?         1.844991  0.5375738 ?              ?         
1 1 1 9  5  -3  o 2.618668  0.3886494 7.012192       2.035488  0.000000       0.000000  7.012192       2.035488  ?         ?         2.618668  0.3886494 ?              ?         
1 1 1 9  5  -2  o 2.051316  0.3383109 4.436050       1.341438  4.975308       2.130515  4.081852       1.726667  2.149073  0.5043486 1.953559  0.4510538 0.1955140      0.6766219 
1 1 1 9  5  -1  o 2.796413  0.3599449 7.971728       2.013109  7.971728       2.013109  0.000000       0.000000  2.796413  0.3599449 ?         ?         ?              ?         
1 1 1 9  5  0   o 1.966111  0.3509904 4.176981       1.383697  3.745243       2.011306  4.564929       1.906577  1.868892  0.5194054 2.063330  0.4722235 -0.1944382     0.7019808 
1 1 1 9  5  1   o 1.535584  0.4239812 0.1741586      2.201138  3.951048       3.141095  -3.470009      3.085411  1.970926  0.6683927 1.100243  0.5218154 0.8706833      0.8479624 
1 1 1 9  5  2   o 1.678216  0.4464122 2.008129       1.767624  3.498896       3.710643  1.570538       2.010383  1.955079  0.7203482 1.401354  0.5274788 0.5537251      0.8928244 
1 1 1 9  5  3   f 6.540996  0.3403119 43.52499       4.451957  0.000000       0.000000  43.52499       4.451957  ?         ?         6.540996  0.3403119 ?              ?         
1 1 1 9  5  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  5  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  5  6   o 1.730322  0.5765060 3.021177       2.336802  0.000000       0.000000  3.021177       2.336802  ?         ?         1.730322  0.5765060 ?              ?         
1 1 1 9  5  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  5  8   o 7.050394  0.3607943 50.68087       5.087484  0.000000       0.000000  50.68087       5.087484  ?         ?         7.050394  0.3607943 ?              ?         
1 1 1 9  5  9   o 5.370880  0.3017296 29.74272       3.183598  29.09274       4.957467  30.19889       4.153141  5.306419  0.4671198 5.435340  0.3820498 -0.1289206     0.6034591 
1 1 1 9  5  10  o 2.510587  0.7376304 7.002105       3.948386  7.002105       3.948386  0.000000       0.000000  2.510587  0.7376304 ?         ?         ?              ?         
1 1 1 9  5  11  o 1.236341  0.3942590 -1.135785      2.012826  -0.9312132     2.558136  -1.468297      3.261401  1.177171  0.5271832 1.295511  0.5863774 -0.1183398     0.7885180 
1 1 1 9  5  12  o 7.915062  0.2900204 65.07784       4.506293  60.21659       6.912383  68.67086       5.942696  7.631776  0.4528685 8.198347  0.3624325 -0.5665708     0.5800408 
1 1 1 9  5  13  o 2.447555  0.6338143 6.642468       3.127168  6.642468       3.127168  0.000000       0.000000  2.447555  0.6338143 ?         ?         ?              ?         
1 1 1 9  5  14  f 1.815723  0.4054977 2.454430       2.028784  -1.369189      2.813597  6.595583       2.928095  1.192528  0.5416937 2.438917  0.6035573 -1.246389      0.8109955 
1 1 1 9  5  15  o 1.690997  0.4103840 1.712058       1.980914  5.605796       2.958455  -1.452346      2.667028  2.237720  0.6327980 1.144273  0.5227109 1.093447       0.8207679 
1 1 1 9  5  16  o 3.831799  0.4690344 18.58615       2.901708  20.96346       3.399215  12.20071       5.570964  4.501610  0.3775555 3.161988  0.8587345 1.339622       0.9380688 
1 1 1 9  5  17  o 1.800300  0.4486654 3.364976       2.011205  3.146199       2.884765  3.571887       2.805441  1.766823  0.6375321 1.833776  0.6314707 -0.6695271E-01 0.8973308 
1 1 1 9  5  18  o 1.414438  0.3965285 1.480801       1.634605  1.212273       2.705705  1.635135       2.051246  1.437908  0.5893965 1.390969  0.5306138 0.4693902E-01  0.7930570 
1 1 1 9  5  19  o 1.356905  0.4166994 -0.1819703     2.085777  -1.330108      2.683614  1.569828       3.314859  1.140273  0.5221773 1.573536  0.6495264 -0.4332623     0.8333988 
1 1 1 9  5  20  o 7.210884  0.2480453 53.52704       3.507801  50.51275       4.487775  58.26064       5.623852  6.978205  0.3215566 7.443563  0.3777661 -0.4653573     0.4960906 
1 1 1 9  5  21  o 1.171122  0.3409999 0.6911965      1.281072  0.5435859      1.715258  0.8774053      1.926507  1.119367  0.4650571 1.222877  0.4988442 -0.1035099     0.6819997 
1 1 1 9  5  22  o 2.988245  0.3824771 9.424162       2.285871  9.424162       2.285871  0.000000       0.000000  2.988245  0.3824771 ?         ?         ?              ?         
1 1 1 9  5  23  o 2.936288  0.4193035 9.575748       2.443251  5.217665       3.226633  15.43287       3.740623  2.104102  0.6759760 3.768474  0.4963047 -1.664372      0.8386071 
1 1 1 9  5  24  o 3.780459  0.3052556 15.21795       2.282346  14.62197       3.447858  15.68280       3.045000  3.696354  0.4663863 3.864564  0.3939641 -0.1682100     0.6105112 
1 1 1 9  5  25  o 3.364645  0.2886398 12.39159       1.795956  10.40169       3.041056  13.45731       2.225509  3.113093  0.4884300 3.616197  0.3077140 -0.5031037     0.5772797 
1 1 1 9  5  26  o 1.806092  0.3896198 3.202892       1.442767  4.981638       2.659384  2.460999       1.717492  2.088856  0.6029904 1.523327  0.4935757 0.5655295      0.7792396 
1 1 1 9  5  27  o 1.670635  0.4622814 2.388930       2.281906  -0.6697613     4.394177  3.518360       2.670174  1.536238  0.6892533 1.805031  0.6162356 -0.2687925     0.9245629 
1 1 1 9  5  28  o 4.418994  0.2325543 20.03466       1.988520  20.86627       3.277476  19.55019       2.501557  4.473222  0.3663440 4.364767  0.2865625 0.1084547      0.4651085 
1 1 1 9  5  29  o 1.551053  0.3802218 1.988946       1.418295  4.151499       2.491353  0.9520414      1.725128  1.905789  0.5916524 1.196316  0.4777258 0.7094733      0.7604436 
1 1 1 9  5  30  o 2.326985  0.4566923 2.528901       1.792624  15.05266       5.159191  0.8093004      1.911737  3.448854  0.7677076 1.205115  0.4948703 2.243740       0.9133847 
1 1 1 9  5  31  o 1.108059  0.3698567 -2.333086      2.065120  -1.958525      3.350076  -2.562653      2.622700  1.209087  0.5640024 1.007030  0.4786201 0.2020574      0.7397134 
1 1 1 9  5  32  o 2.615610  0.4451263 8.274780       2.253090  7.714813       2.865918  9.180920       3.645693  2.537889  0.5776073 2.693330  0.6774359 -0.1554406     0.8902525 
1 1 1 9  5  33  o 1.606892  0.3663669 3.000356       1.418242  1.559813       2.272021  3.920010       1.815354  1.373639  0.5483361 1.840144  0.4860313 -0.4665048     0.7327338 
1 1 1 9  5  34  o 1.357669  0.3878061 0.5898890      1.672228  -0.9386514     2.103600  3.214132       2.756302  1.014413  0.4637150 1.700924  0.6217256 -0.6865106     0.7756122 
1 1 1 9  5  35  o 2.241142  0.4573045 6.187087       2.183728  5.257668       3.093139  7.110661       3.083400  2.069403  0.6615316 2.412881  0.6315740 -0.3434784     0.9146091 
1 1 1 9  5  36  o 5.081851  0.3365895 27.58602       3.057896  26.48310       3.578634  30.57022       5.886538  5.002847  0.3576597 5.160854  0.5703065 -0.1580067     0.6731790 
1 1 1 9  5  37  o 3.435237  0.4721566 13.89432       2.202062  13.68294       2.372002  15.21295       5.924425  3.606628  0.3288393 3.263846  0.8852073 0.3427818      0.9443131 
1 1 1 9  5  38  o 1.858357  0.3726690 4.230652       1.638871  6.226253       2.159004  1.517288       2.517507  2.322525  0.4806393 1.394190  0.5696619 0.9283352      0.7453380 
1 1 1 9  5  39  o 2.798328  0.2765610 8.530198       1.543284  9.373494       2.284153  7.821889       2.093372  2.925274  0.3904169 2.671382  0.3918145 0.2538917      0.5531220 
1 1 1 9  5  40  o 2.314065  0.4001225 6.366072       1.833645  9.282605       2.972115  4.573758       2.329910  2.731749  0.5627249 1.896382  0.5689752 0.8353668      0.8002450 
1 1 1 9  5  41  o 2.624310  0.3363627 8.427438       1.665604  11.18965       2.303822  5.402587       2.410863  3.196309  0.3603878 2.052311  0.5680493 1.143998       0.6727253 
1 1 1 9  5  42  o 1.204805  0.3578200 0.5163919      1.560996  2.208240       2.209603  -1.169281      2.205566  1.422951  0.5487449 0.9866577 0.4593688 0.4362936      0.7156401 
1 1 1 9  5  43  o 1.576077  0.3898520 2.754787       1.601199  4.763436       2.424477  1.200936       2.132410  1.904756  0.5823951 1.247398  0.5184153 0.6573576      0.7797041 
1 1 1 9  5  44  o 3.549341  0.3458514 15.13675       2.419609  12.81699       3.453018  17.37459       3.391500  3.222270  0.5358053 3.876412  0.4374534 -0.6541426     0.6917028 
1 1 1 9  5  45  o 4.439030  0.2939741 22.51360       2.598948  19.98383       3.536360  25.48464       3.832397  4.155879  0.4254647 4.722181  0.4057868 -0.5663018     0.5879483 
1 1 1 9  5  46  o 1.889074  0.3765226 4.726500       1.787220  7.802883       2.446248  1.204440       2.617452  2.491849  0.5080760 1.286299  0.5558199 1.205550       0.7530451 
1 1 1 9  5  47  o 2.831985  0.3821529 10.17922       2.066107  9.167865       2.704600  11.59655       3.201740  2.682275  0.5229499 2.981695  0.5573929 -0.2994199     0.7643059 
1 1 1 9  5  48  o 1.185559  0.3657391 0.8187494      1.637849  0.4960701      2.420673  1.091199       2.224303  1.163407  0.5174899 1.207710  0.5169764 -0.4430354E-01 0.7314782 
1 1 1 9  5  49  o 1.973316  0.3925889 5.708940       1.729986  3.729649       2.665736  7.149079       2.273865  1.597297  0.6059519 2.349335  0.4993259 -0.7520375     0.7851777 
1 1 1 9  5  50  o 1.110482  0.3470603 -0.2927562     1.714418  -3.449459      2.474314  2.622186       2.377678  0.8380489 0.4131221 1.382915  0.5577933 -0.5448665     0.6941205 
1 1 1 9  5  51  o 1.232633  0.3831397 1.573397       1.819047  1.175624       2.475358  2.040389       2.682104  1.177013  0.5234336 1.288253  0.5596441 -0.1112392     0.7662795 
1 1 1 9  6  -49 o 1.675645  0.4810267 5.400916       2.463044  6.228287       4.134357  4.945704       3.066654  1.696452  0.7145799 1.654837  0.6441445 0.4161572E-01  0.9620534 
1 1 1 9  6  -48 o 2.744730  0.4513430 11.88067       2.335631  11.41973       4.328108  12.07005       2.774257  2.388542  0.7840533 3.100919  0.4473283 -0.7123766     0.9026861 
1 1 1 9  6  -47 o 2.055247  0.4618247 6.441707       2.095405  7.865466       3.360626  5.536121       2.680196  2.195276  0.6880893 1.915217  0.6161668 0.2800597      0.9236495 
1 1 1 9  6  -46 o 1.110489  0.3740459 -1.870288      2.339924  -4.025743      3.642479  -0.3557840     3.053254  1.044778  0.5122717 1.176200  0.5451780 -0.1314220     0.7480918 
1 1 1 9  6  -45 o 2.213948  0.3657832 6.405467       1.718204  9.119656       2.436899  3.722206       2.422976  2.777879  0.4386260 1.650017  0.5854883 1.127862       0.7315663 
1 1 1 9  6  -44 o 2.883726  0.3718850 10.48532       2.071968  10.41608       3.152407  10.53798       2.749210  2.800364  0.5818603 2.967087  0.4632845 -0.1667225     0.7437701 
1 1 1 9  6  -43 o 1.770446  0.4560056 4.452352       2.094158  4.483328       2.940018  4.420449       2.983636  1.776645  0.6432189 1.764247  0.6465555 0.1239800E-01  0.9120113 
1 1 1 9  6  -42 o 1.316227  0.3889524 -0.4936496E-01 1.884082  4.086386       2.969418  -2.836351      2.437595  1.727813  0.6428794 0.9046406 0.4379977 0.8231719      0.7779049 
1 1 1 9  6  -41 o 2.806038  0.3472422 9.370888       1.884462  11.45162       2.767611  7.572385       2.573074  3.154685  0.4386509 2.457391  0.5384179 0.6972945      0.6944844 
1 1 1 9  6  -40 o 3.285533  0.3075998 12.38039       1.950462  12.04888       3.148491  12.58685       2.484653  3.191031  0.4933345 3.380036  0.3675483 -0.1890054     0.6151997 
1 1 1 9  6  -39 o 2.243926  0.4618100 7.146581       2.221190  7.773759       2.733151  5.926639       3.811868  2.479969  0.5638097 2.007882  0.7315685 0.4720867      0.9236200 
1 1 1 9  6  -38 o 1.337195  0.4283704 -0.6321274E-01 2.151253  -0.8345211     2.500026  2.137150       4.222578  1.085490  0.4996285 1.588901  0.6959714 -0.5034111     0.8567408 
1 1 1 9  6  -37 o 2.384304  0.4407916 6.912761       2.052932  5.560340       2.525491  9.547200       3.524798  2.089638  0.5824743 2.678969  0.6617497 -0.5893309     0.8815832 
1 1 1 9  6  -36 o 6.677056  0.1961955 46.55089       2.592747  47.14872       3.968478  46.10566       3.424718  6.693718  0.2964330 6.660395  0.2570957 0.3332376E-01  0.3923911 
1 1 1 9  6  -35 o 1.348631  0.3804418 1.365690       1.584785  0.4286993      2.224710  2.331027       2.258111  1.198062  0.5150454 1.499201  0.5600643 -0.3011395     0.7608836 
1 1 1 9  6  -34 o 2.363245  0.3946162 6.608162       1.817968  6.530921       2.817834  6.663237       2.379404  2.322961  0.6016994 2.403529  0.5107306 -0.8056784E-01 0.7892325 
1 1 1 9  6  -33 o 3.646702  0.2640165 14.31097       1.885548  13.05638       2.889822  15.24104       2.488164  3.480181  0.4151828 3.813224  0.3262547 -0.3330438     0.5280330 
1 1 1 9  6  -32 o 3.656122  0.2637787 14.16564       1.919663  14.67798       2.876117  13.75402       2.577921  3.706684  0.3879637 3.605560  0.3574925 0.1011238      0.5275573 
1 1 1 9  6  -31 o 2.012656  0.4679893 5.190299       2.381350  1.955177       4.134280  6.796558       2.913147  1.663782  0.7083126 2.361529  0.6118407 -0.6977469     0.9359785 
1 1 1 9  6  -30 o 2.070666  0.4824791 4.494584       2.467517  9.158108       4.008086  1.648332       3.131242  2.636220  0.7334221 1.505112  0.6270856 1.131109       0.9649582 
1 1 1 9  6  -29 o 3.873468  0.3299688 16.58029       2.539684  19.13148       3.686782  14.27642       3.503532  4.176245  0.4413992 3.570691  0.4905958 0.6055543      0.6599375 
1 1 1 9  6  -28 o 4.132875  0.3580981 19.64799       2.820879  16.71238       4.471112  21.58921       3.635837  3.789712  0.5899013 4.476038  0.4061446 -0.6863267     0.7161962 
1 1 1 9  6  -27 o 6.404141  0.2461314 42.85419       3.127354  35.97119       4.262124  50.88224       4.603014  5.834581  0.3652467 6.973701  0.3300267 -1.139120      0.4922629 
1 1 1 9  6  -26 o 1.192081  0.3897403 -1.770482      2.175558  -2.383480      2.935141  -1.023097      3.240944  1.104687  0.5193506 1.279476  0.5812616 -0.1747886     0.7794807 
1 1 1 9  6  -25 o 1.926434  0.4654377 3.880073       2.269978  1.876350       3.127060  6.112119       3.300418  1.584693  0.6395063 2.268175  0.6764324 -0.6834818     0.9308755 
1 1 1 9  6  -24 o 1.635556  0.4739458 1.439612       2.105657  3.508695       4.487091  0.8552956      2.384515  1.945210  0.7724459 1.325903  0.5493867 0.6193070      0.9478916 
1 1 1 9  6  -23 o 3.162586  0.4579876 9.885509       2.125414  14.09434       5.546389  9.161072       2.301072  3.365103  0.8294180 2.960069  0.3886856 0.4050341      0.9159753 
1 1 1 9  6  -22 o 3.387642  0.2699017 11.41982       1.781680  14.66972       2.954189  9.561964       2.233623  3.743957  0.3945277 3.031328  0.3684232 0.7126293      0.5398034 
1 1 1 9  6  -21 o 3.285813  0.3047310 11.42366       1.997847  11.10897       2.898762  11.70838       2.757307  3.235570  0.4479523 3.336056  0.4132585 -0.1004856     0.6094619 
1 1 1 9  6  -20 o 3.015061  0.4984197 11.50295       2.709218  8.800624       5.520734  12.36016       3.109366  2.624981  0.8861340 3.405142  0.4565692 -0.7801604     0.9968395 
1 1 1 9  6  -19 o 3.187222  0.3311675 10.93046       2.103586  11.31505       2.895235  10.50042       3.061568  3.257636  0.4443768 3.116807  0.4911386 0.1408284      0.6623351 
1 1 1 9  6  -18 o 1.892353  0.4193413 4.089637       1.762478  4.011007       2.412270  4.179676       2.581351  1.875062  0.5821984 1.909645  0.6036833 -0.3458333E-01 0.8386826 
1 1 1 9  6  -17 o 4.344344  0.2630036 19.83453       2.265596  19.64539       3.010406  20.08158       3.440584  4.334373  0.3472713 4.354316  0.3950775 -0.1994276E-01 0.5260072 
1 1 1 9  6  -16 o 2.530636  0.3726651 7.200089       1.806990  6.731920       2.367594  7.853290       2.796588  2.444700  0.5010637 2.616571  0.5517719 -0.1718717     0.7453302 
1 1 1 9  6  -15 o 1.307545  0.5406677 0.9240632      2.302610  0.000000       0.000000  0.9240632      2.302610  ?         ?         1.307545  0.5406677 ?              ?         
1 1 1 9  6  -14 o 1.550583  0.4174808 2.196151       1.798318  1.793792       2.508093  2.621857       2.579836  1.478291  0.5805152 1.622876  0.6001358 -0.1445853     0.8349616 
1 1 1 9  6  -13 o 1.756706  0.3834451 2.957113       1.764728  5.977299       2.480434  -0.1385989     2.511257  2.291451  0.5485287 1.221961  0.5359449 1.069490       0.7668903 
1 1 1 9  6  -12 o 2.477328  0.5599276 6.961471       2.709009  6.961471       2.709009  0.000000       0.000000  2.477328  0.5599276 ?         ?         ?              ?         
1 1 1 9  6  -11 o 3.231401  0.4513502 11.06792       2.916987  11.06792       2.916987  0.000000       0.000000  3.231401  0.4513502 ?         ?         ?              ?         
1 1 1 9  6  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  6  -9  o 1.463768  0.5802243 1.529206       2.527560  1.529206       2.527560  0.000000       0.000000  1.463768  0.5802243 ?         ?         ?              ?         
1 1 1 9  6  -8  o 8.866409  0.2437534 80.82472       4.317692  82.25437       6.275804  79.53986       5.949529  8.936093  0.3511492 8.796725  0.3381673 0.1393681      0.4875068 
1 1 1 9  6  -7  o 2.024364  0.6339797 4.516610       2.853544  4.516610       2.853544  0.000000       0.000000  2.024364  0.6339797 ?         ?         ?              ?         
1 1 1 9  6  -6  o 2.081558  0.3824427 4.855946       1.707091  2.603481       2.494107  6.841193       2.341495  1.648154  0.5930369 2.514963  0.4830703 -0.8668090     0.7648854 
1 1 1 9  6  -5  o 3.295796  0.3398348 11.17011       2.186228  10.42557       2.767033  12.40707       3.566556  3.165742  0.4370276 3.425850  0.5205359 -0.2601085     0.6796696 
1 1 1 9  6  -4  o 3.631507  0.3287668 13.47736       2.387838  0.000000       0.000000  13.47736       2.387838  ?         ?         3.631507  0.3287668 ?              ?         
1 1 1 9  6  -3  o 2.103537  0.4445567 4.754565       1.811739  0.000000       0.000000  4.754565       1.811739  ?         ?         2.103537  0.4445567 ?              ?         
1 1 1 9  6  -2  o 1.345759  0.4144186 -0.2088753     2.095001  0.2157289      2.987798  -0.6195496     2.938379  1.396419  0.5984997 1.295099  0.5733840 0.1013205      0.8288372 
1 1 1 9  6  -1  f 2.412372  0.4030241 7.156518       2.000914  3.001505       3.489997  9.191058       2.442148  1.840296  0.6944882 2.984449  0.4091455 -1.144153      0.8060483 
1 1 1 9  6  0   o 4.373749  0.2196945 19.49947       1.915432  19.22633       2.813859  19.73531       2.614747  4.341724  0.3240486 4.405774  0.2967409 -0.6405020E-01 0.4393890 
1 1 1 9  6  1   o 1.888874  0.3705217 3.851136       1.481450  2.805129       2.089339  4.908731       2.100880  1.652746  0.5448627 2.125001  0.5022649 -0.4722552     0.7410434 
1 1 1 9  6  2   o 1.437572  0.5320925 1.787264       2.028909  1.787264       2.028909  0.000000       0.000000  1.437572  0.5320925 ?         ?         ?              ?         
1 1 1 9  6  3   o 3.898419  0.3151070 15.74810       2.345581  15.64996       2.913329  15.92896       3.954708  3.903026  0.3732141 3.893811  0.5078197 0.9214878E-02  0.6302140 
1 1 1 9  6  4   o 1.690023  0.3913892 2.981465       1.501878  3.174899       1.879291  2.639548       2.498546  1.720015  0.5098571 1.660030  0.5939595 0.5998528E-01  0.7827784 
1 1 1 9  6  5   o 3.419312  0.3761916 12.04062       2.572634  12.04062       2.572634  0.000000       0.000000  3.419312  0.3761916 ?         ?         ?              ?         
1 1 1 9  6  6   o 2.101054  0.4521257 4.878627       2.331984  1.231716       3.636507  7.425807       3.039147  1.623584  0.6760616 2.578525  0.6005093 -0.9549410     0.9042515 
1 1 1 9  6  7   o 5.869679  0.3079355 36.52765       3.522472  32.87043       5.459072  39.13653       4.610743  5.581881  0.4889993 6.157477  0.3744020 -0.5755963     0.6158711 
1 1 1 9  6  8   o 2.542790  0.7292901 7.537191       3.901460  7.537191       3.901460  0.000000       0.000000  2.542790  0.7292901 ?         ?         ?              ?         
1 1 1 9  6  9   o 2.358700  0.7380041 6.472659       3.867799  6.472659       3.867799  0.000000       0.000000  2.358700  0.7380041 ?         ?         ?              ?         
1 1 1 9  6  10  o 1.629025  0.4274183 1.693487       1.706992  4.610237       3.361627  0.6801119      1.981459  2.038705  0.6914579 1.219346  0.5026246 0.8193592      0.8548365 
1 1 1 9  6  11  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  6  12  o 2.242719  0.4842239 4.310320       2.333668  10.52053       4.455998  1.963266       2.739387  2.937228  0.7545373 1.548209  0.6070954 1.389019       0.9684479 
1 1 1 9  6  13  o 1.984002  0.5197729 3.741366       2.355752  5.811377       5.082483  3.174971       2.658578  2.235780  0.8392543 1.732223  0.6134394 0.5035571      1.039546  
1 1 1 9  6  14  o 2.137300  0.8838741 4.500163       6.154803  4.500163       6.154803  0.000000       0.000000  2.137300  0.8838741 ?         ?         ?              ?         
1 1 1 9  6  15  o 3.324392  0.9922124 15.87492       7.099077  15.87492       7.099077  0.000000       0.000000  3.324392  0.9922124 ?         ?         ?              ?         
1 1 1 9  6  16  o 2.148163  0.8378526 5.321799       5.196388  5.321799       5.196388  0.000000       0.000000  2.148163  0.8378526 ?         ?         ?              ?         
1 1 1 9  6  17  o 1.939574  0.7712123 3.796396       4.478150  3.796396       4.478150  0.000000       0.000000  1.939574  0.7712123 ?         ?         ?              ?         
1 1 1 9  6  18  o 0.8979805 0.4442768 -6.059734      2.953422  -6.059734      2.953422  0.000000       0.000000  0.8979805 0.4442768 ?         ?         ?              ?         
1 1 1 9  6  19  o 1.750754  0.6347046 3.191559       2.864104  3.191559       2.864104  0.000000       0.000000  1.750754  0.6347046 ?         ?         ?              ?         
1 1 1 9  6  20  o 4.481291  0.4041157 23.27083       2.447382  20.61915       6.058896  23.78783       2.675351  4.143727  0.7590656 4.818854  0.2775920 -0.6751275     0.8082314 
1 1 1 9  6  21  o 3.540591  0.4664426 15.49180       2.281114  12.59962       5.725120  16.03759       2.487055  3.135750  0.8780293 3.945432  0.3151816 -0.8096819     0.9328852 
1 1 1 9  6  22  o 1.231477  0.3807665 -0.3472375     1.657704  1.006288       2.975193  -0.9566076     1.996285  1.459996  0.6100250 1.002959  0.4558532 0.4570370      0.7615331 
1 1 1 9  6  23  o 2.053490  0.3968117 5.152183       1.672803  2.989102       3.188653  5.973555       1.964901  1.760609  0.6639705 2.346371  0.4347197 -0.5857620     0.7936234 
1 1 1 9  6  24  o 1.771553  0.3932230 3.343566       1.722328  5.272723       2.333845  1.036423       2.552263  2.159387  0.5414035 1.383719  0.5704206 0.7756672      0.7864460 
1 1 1 9  6  25  o 1.682513  0.3762186 2.929378       1.509249  1.413253       2.084469  4.600000       2.188100  1.351343  0.5296645 2.013682  0.5344317 -0.6623390     0.7524372 
1 1 1 9  6  26  o 2.054123  0.3708778 5.002658       1.517063  3.935103       2.545429  5.590767       1.889272  1.854600  0.6008754 2.253646  0.4349140 -0.3990463     0.7417556 
1 1 1 9  6  27  o 1.900929  0.4803014 3.845114       1.915655  4.464151       4.747343  3.724711       2.093680  2.003813  0.7949058 1.798046  0.5393352 0.2057670      0.9606028 
1 1 1 9  6  28  o 4.582821  0.2881477 21.68965       2.571975  30.09798       4.092429  16.20045       3.306593  5.303659  0.3858118 3.861983  0.4280952 1.441676       0.5762953 
1 1 1 9  6  29  o 4.709870  0.2644793 22.58805       2.244626  26.47888       4.340547  21.16772       2.622511  4.912815  0.4417576 4.506925  0.2909424 0.4058900      0.5289587 
1 1 1 9  6  30  o 1.835691  0.4029943 3.300160       2.147793  -1.900210      3.210332  7.513839       2.889771  1.177843  0.5503279 2.493539  0.5888606 -1.315696      0.8059886 
1 1 1 9  6  31  o 1.595860  0.4693516 1.812370       2.323527  2.994923       4.134349  1.266423       2.809131  1.772904  0.7278553 1.418815  0.5927820 0.3540889      0.9387032 
1 1 1 9  6  32  o 3.419464  0.3571887 12.89384       2.428347  14.66554       3.677365  11.52388       3.233664  3.623719  0.5074021 3.215209  0.5028700 0.4085104      0.7143775 
1 1 1 9  6  33  o 1.364549  0.3694412 1.024343       1.707435  3.302785       2.145550  -2.910616      2.819614  1.699039  0.5517589 1.030059  0.4914362 0.6689805      0.7388825 
1 1 1 9  6  34  f 1.890718  0.5069561 4.187716       2.523816  1.960412       5.513258  4.778199       2.838716  1.799015  0.7914470 1.982422  0.6337426 -0.1834071     1.013912  
1 1 1 9  6  35  o 2.535864  0.5152998 7.489119       2.524345  7.489119       2.524345  0.000000       0.000000  2.535864  0.5152998 ?         ?         ?              ?         
1 1 1 9  6  36  o 2.090359  0.4262834 5.491165       1.897644  6.445915       2.730737  4.599510       2.638963  2.269042  0.5945701 1.911677  0.6110292 0.3573644      0.8525669 
1 1 1 9  6  37  o 3.149487  0.2912726 10.71638       1.791275  8.028949       2.343456  14.49326       2.778145  2.666010  0.4395061 3.632964  0.3823525 -0.9669533     0.5825453 
1 1 1 9  6  38  o 2.092646  0.3702979 5.416443       1.567788  4.272537       2.188760  6.621768       2.246752  1.839158  0.5513955 2.346134  0.4944139 -0.5069766     0.7405958 
1 1 1 9  6  39  o 1.589014  0.4264158 2.828027       1.779737  2.229275       2.176521  4.036172       3.091713  1.426018  0.5459568 1.752009  0.6551739 -0.3259903     0.8528315 
1 1 1 9  6  40  o 1.792068  0.3854644 4.223192       1.670370  5.776815       2.159705  1.910293       2.635118  2.169845  0.5068268 1.414290  0.5809113 0.7555553      0.7709289 
1 1 1 9  6  41  f 3.720311  0.3274217 16.19696       2.425869  14.89903       3.458209  17.45440       3.403833  3.543684  0.4879397 3.896938  0.4367317 -0.3532534     0.6548433 
1 1 1 9  6  42  o 1.721915  0.4131311 3.899264       1.819744  2.122406       2.678578  5.422310       2.479903  1.428402  0.5860754 2.015429  0.5824301 -0.5870279     0.8262622 
1 1 1 9  6  43  o 2.597455  0.3934787 8.557118       1.901116  9.050256       3.353469  8.323571       2.307797  2.519940  0.6581966 2.674969  0.4313689 -0.1550288     0.7869573 
1 1 1 9  6  44  o 4.140981  0.2350424 18.91552       1.942370  17.87704       2.773614  19.91496       2.720993  4.013942  0.3454975 4.268020  0.3187653 -0.2540779     0.4700849 
1 1 1 9  6  45  o 1.074015  0.3486322 -0.4622292     1.711721  -0.2644270E-01 2.395337  -0.9170039     2.446966  1.111155  0.5027668 1.036875  0.4831184 0.7428002E-01  0.6972645 
1 1 1 9  6  46  o 1.492400  0.4480927 2.577139       2.138691  3.283514       4.177397  2.326224       2.489731  1.579663  0.6920736 1.405137  0.5693701 0.1745260      0.8961853 
1 1 1 9  6  47  o 1.337546  0.3938970 1.925170       1.860538  -0.3059163     3.231809  3.031164       2.275431  1.184138  0.5528982 1.490955  0.5611800 -0.3068166     0.7877940 
1 1 1 9  6  48  o 3.327477  0.2721525 13.18536       1.800735  11.83524       2.550268  14.52778       2.542995  3.124294  0.4081350 3.530660  0.3601303 -0.4063656     0.5443051 
1 1 1 9  6  49  o 1.383255  0.4096993 2.067289       2.235316  5.360497       2.990603  -2.101617      3.364808  1.727402  0.6446862 1.039108  0.5057605 0.6882941      0.8193986 
1 1 1 9  7  -47 o 1.606392  0.4546293 4.701594       2.249158  5.339797       3.049574  3.940374       3.330544  1.710427  0.6482929 1.502358  0.6375481 0.2080691      0.9092586 
1 1 1 9  7  -46 o 1.154829  0.3682603 0.6012300      1.872390  -1.200425      2.993300  1.759339       2.399878  1.054033  0.5038352 1.255626  0.5372267 -0.2015926     0.7365205 
1 1 1 9  7  -45 o 1.221336  0.3773533 0.8676232      1.817827  -0.7442765     2.555380  2.519013       2.586493  1.042945  0.4884821 1.399727  0.5752977 -0.3567820     0.7547067 
1 1 1 9  7  -44 o 1.823978  0.4339646 5.079298       2.071665  6.696614       2.675636  2.658433       3.273519  2.170919  0.5974366 1.477037  0.6295795 0.6938827      0.8679291 
1 1 1 9  7  -43 o 1.046260  0.3429028 -1.118750      1.696488  0.7018661      2.629434  -2.417080      2.220474  1.221782  0.5415911 0.8707390 0.4207237 0.3510426      0.6858057 
1 1 1 9  7  -42 o 1.542969  0.4169904 3.104728       1.797122  2.853792       2.663300  3.314494       2.435041  1.506648  0.5961135 1.579290  0.5832433 -0.7264209E-01 0.8339808 
1 1 1 9  7  -41 o 1.451729  0.3983553 2.457938       1.639220  3.143871       2.532353  1.963239       2.150570  1.557810  0.5906876 1.345649  0.5346364 0.2121612      0.7967107 
1 1 1 9  7  -40 o 3.965247  0.2623895 17.59869       2.066370  15.27995       2.894453  20.00882       2.950943  3.671574  0.3941706 4.258920  0.3464426 -0.5873463     0.5247790 
1 1 1 9  7  -39 o 4.249175  0.2419958 19.80214       2.040276  22.70920       2.911704  16.99786       2.859769  4.581628  0.3177586 3.916721  0.3650718 0.6649067      0.4839917 
1 1 1 9  7  -38 o 1.505414  0.4070720 2.645121       1.715039  2.931464       2.394447  2.343461       2.457651  1.552761  0.5773829 1.458068  0.5739856 0.9469306E-01  0.8141440 
1 1 1 9  7  -37 o 1.921261  0.4228653 5.752552       2.296741  7.507289       2.478662  -4.902157      6.107762  2.475007  0.5173934 1.367515  0.6690024 1.107492       0.8457305 
1 1 1 9  7  -36 o 1.431944  0.4420038 1.559791       2.029811  1.901856       2.204378  -0.3469289     5.204457  1.373149  0.5426342 1.490739  0.6978664 -0.1175891     0.8840076 
1 1 1 9  7  -35 o 1.570687  0.4449680 2.330345       1.997677  1.358467       2.405912  4.487815       3.584646  1.318616  0.5495561 1.822759  0.6999815 -0.5041428     0.8899360 
1 1 1 9  7  -34 o 1.133521  0.3634418 -0.4294397     1.750577  -0.5428509     2.272468  -0.2639070     2.745439  1.072036  0.4869083 1.195006  0.5397037 -0.1229703     0.7268836 
1 1 1 9  7  -33 o 3.198723  0.3950347 12.50414       2.385738  13.93026       3.147349  10.57794       3.657776  3.527359  0.4461340 2.870087  0.6520538 0.6572719      0.7900695 
1 1 1 9  7  -32 o 1.777490  0.5323524 1.655631       2.818080  0.4893146E-01  3.212098  7.025885       5.872444  1.336160  0.5951027 2.218820  0.8828643 -0.8826598     1.064705  
1 1 1 9  7  -31 o 5.320926  0.3655265 29.05774       3.513635  25.51426       4.076658  39.29439       6.928968  4.850129  0.4202628 5.791723  0.5981785 -0.9415941     0.7310529 
1 1 1 9  7  -30 o 1.837330  0.5356826 3.169363       3.286208  4.741030       3.954800  -0.3364653     5.906627  1.987582  0.7414473 1.687078  0.7733560 0.3005042      1.071365  
1 1 1 9  7  -29 o 4.722147  0.2961956 23.19157       2.407479  25.84515       4.924992  22.35840       2.759668  4.807468  0.5122231 4.636827  0.2975816 0.1706409      0.5923911 
1 1 1 9  7  -28 f 4.930921  0.3252431 27.86906       2.570458  24.29001       5.388251  28.92353       2.924708  4.576274  0.5887159 5.285566  0.2766693 -0.7092919     0.6504862 
1 1 1 9  7  -27 o 1.769448  0.4378804 3.788136       2.048449  0.2042590      4.154059  4.939620       2.354643  1.503965  0.6727874 2.034932  0.5606372 -0.5309665     0.8757609 
1 1 1 9  7  -26 o 1.890485  0.4033341 4.322020       1.685728  3.375177       2.517425  5.091704       2.269728  1.710106  0.5976478 2.070864  0.5417848 -0.3607584     0.8066683 
1 1 1 9  7  -25 o 1.759023  0.4401495 3.373559       1.913749  4.829514       3.068723  2.446940       2.448128  1.975964  0.6606940 1.542082  0.5817299 0.4338827      0.8802990 
1 1 1 9  7  -24 o 5.777742  0.2342726 34.42341       2.475245  36.90326       4.585102  33.40345       2.940544  5.865523  0.3908519 5.689960  0.2583976 0.1755629      0.4685451 
1 1 1 9  7  -23 o 2.322212  0.3727832 5.936164       1.643074  7.567506       2.758643  5.039272       2.045470  2.545879  0.5572504 2.098545  0.4953194 0.4473343      0.7455665 
1 1 1 9  7  -22 o 1.640222  0.3850352 2.442346       1.580357  4.949381       2.478621  0.7250317      2.051421  2.057052  0.5783398 1.223393  0.5084600 0.8336592      0.7700704 
1 1 1 9  7  -21 o 3.928048  0.2803134 16.35007       2.161673  12.68788       2.998675  20.31207       3.119008  3.447007  0.4349680 4.409089  0.3537022 -0.9620817     0.5606267 
1 1 1 9  7  -20 o 1.395550  0.3860384 1.042541       1.691287  -0.7851898     2.366737  2.949927       2.417760  1.116985  0.5030923 1.674116  0.5856626 -0.5571309     0.7720768 
1 1 1 9  7  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  7  -18 o 1.426797  0.5827412 1.221408       2.633055  1.221408       2.633055  0.000000       0.000000  1.426797  0.5827412 ?         ?         ?              ?         
1 1 1 9  7  -17 o 4.021855  0.4550185 18.09286       3.061671  18.78797       6.088813  17.85763       3.542034  3.930411  0.8017397 4.113299  0.4305588 -0.1828883     0.9100370 
1 1 1 9  7  -16 o 2.043874  0.4261380 4.752285       1.858602  4.684016       2.552957  4.829272       2.711086  2.030397  0.5921590 2.057350  0.6129616 -0.2695251E-01 0.8522759 
1 1 1 9  7  -15 o 1.802953  0.4267843 3.257794       1.915002  5.291312       2.807910  1.489436       2.618450  2.143939  0.6198055 1.461968  0.5868737 0.6819713      0.8535687 
1 1 1 9  7  -14 f 1.667557  0.4262810 2.553585       1.975069  4.348499       2.679648  0.4186492      2.922458  1.958754  0.6145096 1.376359  0.5909653 0.5823948      0.8525621 
1 1 1 9  7  -13 o 2.123123  0.4692228 5.211832       2.221087  4.476656       3.068173  6.021301       3.219470  1.985566  0.6605455 2.260679  0.6666031 -0.2751127     0.9384456 
1 1 1 9  7  -12 o 7.770020  0.2559682 62.96949       3.964418  64.03860       5.869221  62.07244       5.376230  7.818190  0.3753568 7.721850  0.3481180 0.9633923E-01  0.5119364 
1 1 1 9  7  -11 o 1.235139  0.3841764 -0.1782819     1.843672  -1.408452      2.984999  0.5804608      2.344277  1.198431  0.5495113 1.271847  0.5370319 -0.7341611E-01 0.7683528 
1 1 1 9  7  -10 o 1.038310  0.4851450 -1.909199      2.495115  -1.909199      2.495115  0.000000       0.000000  1.038310  0.4851450 ?         ?         ?              ?         
1 1 1 9  7  -9  o 3.487748  0.5215150 13.41098       3.637826  13.41098       3.637826  0.000000       0.000000  3.487748  0.5215150 ?         ?         ?              ?         
1 1 1 9  7  -8  f 2.326380  0.6975452 6.624773       3.502667  6.624773       3.502667  0.000000       0.000000  2.326380  0.6975452 ?         ?         ?              ?         
1 1 1 9  7  -7  o 2.011022  0.6597653 4.760162       3.064842  4.760162       3.064842  0.000000       0.000000  2.011022  0.6597653 ?         ?         ?              ?         
1 1 1 9  7  -6  o 1.737399  0.4156413 3.301726       1.651399  3.394788       2.896484  3.256907       2.010107  1.771153  0.6388670 1.703645  0.5318645 0.6750834E-01  0.8312827 
1 1 1 9  7  -5  o 4.390729  0.2947093 21.83844       2.294869  17.25289       4.073083  23.97110       2.777726  3.960461  0.5142183 4.820997  0.2880862 -0.8605366     0.5894185 
1 1 1 9  7  -4  o 1.436874  0.3810636 1.716164       1.668392  -1.556207      2.990802  3.194529       2.010237  1.182875  0.5451996 1.690874  0.5325367 -0.5079985     0.7621273 
1 1 1 9  7  -3  o 2.606861  0.3937929 7.349719       2.097492  12.51058       3.260706  3.706849       2.739508  3.394177  0.4803383 1.819546  0.6241527 1.574631       0.7875859 
1 1 1 9  7  -2  o 1.985906  0.4284985 4.847432       1.949711  5.952661       2.342192  2.353267       3.518511  2.288074  0.5232071 1.683738  0.6787476 0.6043364      0.8569971 
1 1 1 9  7  -1  o 2.568581  0.5928423 7.681514       2.983724  0.000000       0.000000  7.681514       2.983724  ?         ?         2.568581  0.5928423 ?              ?         
1 1 1 9  7  0   o 4.148425  0.3170737 17.98454       2.449554  19.88463       4.417662  17.14097       2.943505  4.253790  0.5192618 4.043059  0.3640195 0.2107310      0.6341475 
1 1 1 9  7  1   o 1.309995  0.5771874 -0.1046060     2.942497  0.000000       0.000000  -0.1046060     2.942497  ?         ?         1.309995  0.5771874 ?              ?         
1 1 1 9  7  2   o 2.238927  0.4838922 6.175976       2.426504  4.576237       3.826616  7.251825       3.138095  2.006343  0.7326815 2.471510  0.6322851 -0.4651670     0.9677843 
1 1 1 9  7  3   o 2.404438  0.4123834 7.277761       2.286333  1.993157       3.621345  10.78035       2.948209  1.651202  0.6799322 3.157673  0.4668325 -1.506471      0.8247668 
1 1 1 9  7  4   o 3.682096  0.3823356 15.41069       2.666947  13.60649       4.090040  16.74521       3.517618  3.416444  0.6214758 3.947749  0.4455220 -0.5313046     0.7646712 
1 1 1 9  7  5   o 2.440661  0.4147666 6.408000       1.818122  5.731507       2.115149  8.322079       3.557863  2.261031  0.4824417 2.620292  0.6748151 -0.3592610     0.8295332 
1 1 1 9  7  6   o 1.723330  0.4721166 2.849850       2.353855  1.788055       3.601890  3.641325       3.109772  1.621995  0.6739025 1.824665  0.6613861 -0.2026696     0.9442331 
1 1 1 9  7  7   o 2.077223  0.4989242 4.998391       2.589016  2.940725       3.678176  7.018988       3.644894  1.769290  0.7003806 2.385157  0.7107521 -0.6158669     0.9978485 
1 1 1 9  7  8   o 2.593999  0.4913410 8.137064       2.637881  10.38314       3.897456  6.238423       3.583359  2.930935  0.6783128 2.257064  0.7110243 0.6738710      0.9826819 
1 1 1 9  7  9   o 1.611377  0.3980387 2.744792       1.769889  -0.7338757     3.298863  4.150852       2.097297  1.316777  0.5934359 1.905977  0.5306345 -0.5892001     0.7960774 
1 1 1 9  7  10  o 1.367682  0.4053405 0.8032661      1.917709  -2.014364      3.545118  1.968829       2.280113  1.263365  0.5862411 1.471999  0.5599330 -0.2086334     0.8106810 
1 1 1 9  7  11  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  7  12  o 1.950915  0.4574175 4.215880       2.283027  1.433199       3.462988  6.355079       3.036301  1.577198  0.6584919 2.324633  0.6350681 -0.7474355     0.9148350 
1 1 1 9  7  13  o 3.378742  0.6576771 13.29414       4.284349  13.29414       4.284349  0.000000       0.000000  3.378742  0.6576771 ?         ?         ?              ?         
1 1 1 9  7  14  f 1.006001  0.4779305 -2.784031      2.609819  -2.784031      2.609819  0.000000       0.000000  1.006001  0.4779305 ?         ?         ?              ?         
1 1 1 9  7  15  o 1.721248  0.4704043 2.673012       2.266921  2.654240       2.919229  2.701528       3.597952  1.679690  0.6348540 1.762806  0.6943206 -0.8311653E-01 0.9408085 
1 1 1 9  7  16  o 1.699213  0.4721745 2.191370       2.360899  1.019375       3.117903  3.766430       3.614501  1.486000  0.6229562 1.912426  0.7097328 -0.4264259     0.9443490 
1 1 1 9  7  17  f 1.919974  0.4273960 2.892159       2.019166  7.691769       3.380979  0.2312657      2.517405  2.566018  0.6562088 1.273930  0.5477767 1.292089       0.8547920 
1 1 1 9  7  18  o 2.180390  0.5128174 4.546046       2.313484  8.190333       4.778215  3.430144       2.644067  2.573655  0.8221575 1.787124  0.6131752 0.7865316      1.025635  
1 1 1 9  7  19  o 2.609066  0.5163558 8.608444       2.784523  6.362654       5.077182  9.574528       3.330010  2.320065  0.8444552 2.898068  0.5944648 -0.5780032     1.032712  
1 1 1 9  7  20  o 3.496351  0.5035141 16.71933       2.958641  10.11198       5.992437  18.84918       3.402240  2.762271  0.9232602 4.230432  0.4021150 -1.468160      1.007028  
1 1 1 9  7  21  o 1.547041  0.4416800 1.465400       2.354017  -7.119274      5.370501  3.507000       2.619016  1.311942  0.6386435 1.782140  0.6102946 -0.4701978     0.8833601 
1 1 1 9  7  22  f 1.592265  0.4766284 -0.6486284     1.676188  6.827405       5.339202  -1.466012      1.765443  2.313005  0.8617660 0.8715257 0.4075022 1.441479       0.9532568 
1 1 1 9  7  23  f 3.046973  0.4728087 10.19093       2.881271  0.000000       0.000000  10.19093       2.881271  ?         ?         3.046973  0.4728087 ?              ?         
1 1 1 9  7  24  o 3.616823  0.4970905 14.61827       3.595776  0.000000       0.000000  14.61827       3.595776  ?         ?         3.616823  0.4970905 ?              ?         
1 1 1 9  7  25  o 2.227389  0.4656070 6.488859       2.364872  3.912092       3.720448  8.235820       3.063370  1.847670  0.7121857 2.607107  0.5999594 -0.7594376     0.9312141 
1 1 1 9  7  26  o 1.889722  0.4699555 4.219938       2.787375  7.099674       3.189403  -5.091596      5.735135  2.376587  0.6515547 1.402857  0.6774284 0.9737297      0.9399111 
1 1 1 9  7  27  o 1.989098  0.4772876 4.736364       2.361129  6.688387       3.383960  2.884438       3.296057  2.291323  0.6853046 1.686874  0.6645084 0.6044492      0.9545752 
1 1 1 9  7  28  f 1.491739  0.7068679 -3.236596      5.637403  0.000000       0.000000  -3.236596      5.637403  ?         ?         1.491739  0.7068679 ?              ?         
1 1 1 9  7  29  o 4.165520  0.4700552 21.76336       2.683146  22.32881       2.948711  19.04157       6.469411  4.620494  0.3190904 3.710545  0.8843014 0.9099493      0.9401104 
1 1 1 9  7  30  o 1.240161  0.3745197 0.2477731      1.740912  1.596778       2.217590  -1.918990      2.810477  1.380602  0.5446773 1.099721  0.5141854 0.2808813      0.7490394 
1 1 1 9  7  31  o 1.348524  0.3908426 1.280666       1.659026  1.673501       2.050836  0.5368213      2.822066  1.364803  0.5280075 1.332245  0.5764025 0.3255808E-01  0.7816852 
1 1 1 9  7  32  o 3.539794  0.3170091 14.09254       2.189260  15.54443       2.918583  12.22457       3.310479  3.797066  0.3843208 3.282522  0.5042585 0.5145442      0.6340182 
1 1 1 9  7  33  o 2.775185  0.3464290 9.222299       1.804630  12.66161       2.531875  5.670677       2.572884  3.420332  0.3701212 2.130038  0.5857154 1.290293       0.6928580 
1 1 1 9  7  34  o 1.054000  0.3438689 -1.416734      1.787879  0.3058229      2.249500  -4.371103      2.945992  1.163060  0.5087486 0.9449407 0.4627723 0.2181194      0.6877378 
1 1 1 9  7  35  o 1.331563  0.3969480 0.6376199      1.821218  -0.8824154     2.307716  3.147535       2.965412  1.039977  0.4791795 1.623150  0.6329755 -0.5831722     0.7938961 
1 1 1 9  7  36  o 1.446161  0.3975351 1.931039       1.873953  3.841496       2.405710  -1.016992      2.988414  1.731589  0.5849532 1.160732  0.5384853 0.5708568      0.7950703 
1 1 1 9  7  37  o 1.824072  0.4144350 4.480983       1.753125  3.233523       3.087318  5.074658       2.129817  1.630018  0.6428007 2.018126  0.5232903 -0.3881084     0.8288701 
1 1 1 9  7  38  o 1.325056  0.3584981 0.4180780      1.829431  -6.161037      3.064630  4.060527       2.280295  0.8778388 0.4373654 1.772274  0.5681505 -0.8944349     0.7169961 
1 1 1 9  7  39  o 2.122187  0.3628183 5.885740       1.782367  2.149173       2.619752  9.105917       2.432001  1.432357  0.5827116 2.812017  0.4324299 -1.379660      0.7256365 
1 1 1 9  7  40  o 1.449652  0.4312313 2.002155       2.172364  0.7477314      3.088387  3.230598       3.056238  1.306746  0.5826530 1.592559  0.6358908 -0.2858129     0.8624626 
1 1 1 9  7  41  o 4.636696  0.2229175 23.39056       2.065452  24.69325       2.983970  22.19233       2.861837  4.762857  0.3132542 4.510535  0.3172392 0.2523217      0.4458351 
1 1 1 9  7  42  o 1.229095  0.3696114 0.8637999      1.632161  -0.3580816     2.217720  2.307701       2.410798  1.045679  0.4772756 1.412511  0.5644984 -0.3668315     0.7392229 
1 1 1 9  7  43  o 1.455625  0.4156203 2.564935       1.839166  2.839436       2.223354  1.970032       3.273108  1.488876  0.5558298 1.422374  0.6180730 0.6650233E-01  0.8312407 
1 1 1 9  7  44  o 1.141072  0.3585884 0.2284880      1.696147  1.536536       2.370433  -1.143902      2.428033  1.278375  0.5399166 1.003768  0.4720515 0.2746062      0.7171767 
1 1 1 9  7  45  o 2.020834  0.4256610 6.094392       1.846141  5.850075       2.529129  6.373046       2.701013  1.988495  0.5919408 2.053174  0.6118456 -0.6467807E-01 0.8513219 
1 1 1 9  7  46  f 1.138935  0.3721769 0.2335811      1.925468  -0.1834033     2.440528  0.9210482      3.133645  1.051081  0.4872660 1.226788  0.5627029 -0.1757064     0.7443539 
1 1 1 9  7  47  o 2.032517  0.4190991 6.567066       1.926549  9.092341       2.808828  4.323657       2.647434  2.460966  0.5801439 1.604069  0.6049868 0.8568975      0.8381981 
1 1 1 9  8  -44 o 1.454136  0.4143692 3.118867       1.924741  4.708731       2.765465  1.625183       2.680511  1.662033  0.6200128 1.246238  0.5499012 0.4157956      0.8287384 
1 1 1 9  8  -43 o 1.095507  0.3580674 -0.4911555     1.836605  -1.987711      2.411057  1.577656       2.834795  0.9136003 0.4406850 1.277414  0.5644872 -0.3638135     0.7161348 
1 1 1 9  8  -42 o 1.229471  0.3552610 -0.2090152     1.725926  4.028776       2.460504  -4.313912      2.421617  1.661266  0.5899488 0.7976767 0.3959822 0.8635895      0.7105219 
1 1 1 9  8  -41 o 2.088893  0.4970541 6.832793       2.387867  5.885409       2.996942  8.479841       3.951557  1.961089  0.6528534 2.216697  0.7496890 -0.2556083     0.9941083 
1 1 1 9  8  -40 o 2.534540  0.4293866 9.193686       2.184087  10.09094       2.756471  7.680158       3.580072  2.877337  0.4789969 2.191743  0.7127787 0.6855936      0.8587733 
1 1 1 9  8  -39 o 1.857806  0.4766697 4.769639       2.211885  3.404874       2.733178  7.359816       3.765335  1.592693  0.6113174 2.122919  0.7315375 -0.5302265     0.9533394 
1 1 1 9  8  -38 o 2.020066  0.5679943 4.002273       3.097991  0.5568094      3.518451  15.88890       6.535170  1.330496  0.6049010 2.709635  0.9615430 -1.379139      1.135989  
1 1 1 9  8  -37 o 1.924162  0.5604926 4.872825       2.952913  3.283661       3.335361  10.63472       6.350986  1.606991  0.6560497 2.241333  0.9089592 -0.6343415     1.120985  
1 1 1 9  8  -36 o 1.931561  0.5138634 5.665352       2.689866  5.567461       4.180537  5.734509       3.513830  1.901977  0.7486514 1.961146  0.7040905 -0.5916965E-01 1.027727  
1 1 1 9  8  -35 o 1.719642  0.4669760 3.826217       2.238184  4.776560       3.438630  3.127624       2.948205  1.839229  0.6903328 1.600054  0.6290525 0.2391750      0.9339521 
1 1 1 9  8  -34 o 1.440657  0.4365444 1.032072       2.295839  -0.9336711     3.008442  3.773238       3.552596  1.167708  0.5412138 1.713607  0.6851071 -0.5458994     0.8730888 
1 1 1 9  8  -33 o 1.962863  0.5716201 5.518655       3.849519  9.056260       5.378115  1.802111       5.512455  2.282070  0.8618981 1.643656  0.7510858 0.6384139      1.143240  
1 1 1 9  8  -32 o 3.135498  0.2935273 11.05590       1.836787  12.00714       2.638313  10.16119       2.558733  3.276660  0.4025917 2.994336  0.4272622 0.2823246      0.5870546 
1 1 1 9  8  -31 o 1.918225  0.4211324 4.987513       2.017773  6.846584       2.559174  1.932979       3.280381  2.341148  0.5550132 1.495302  0.6335381 0.8458455      0.8422649 
1 1 1 9  8  -30 o 1.874656  0.4223639 4.210402       1.814365  2.822640       2.368021  6.183278       2.823437  1.564155  0.5755835 2.185158  0.6182790 -0.6210028     0.8447279 
1 1 1 9  8  -29 o 1.884853  0.3976244 4.339218       1.632789  3.560475       2.306606  5.121356       2.311628  1.719964  0.5727554 2.049742  0.5516992 -0.3297781     0.7952488 
1 1 1 9  8  -28 o 3.147823  0.3813812 11.72117       2.197584  10.70684       3.679886  12.28344       2.739783  2.933249  0.6448406 3.362396  0.4074153 -0.4291472     0.7627625 
1 1 1 9  8  -27 f 1.982885  0.5011759 2.257711       2.074709  10.50065       5.160550  0.6685460      2.265893  2.720752  0.8526537 1.245018  0.5269639 1.475734       1.002352  
1 1 1 9  8  -26 o 1.835498  0.4834501 3.882006       2.621316  -2.930541      5.880202  5.571601       2.928389  1.538823  0.7270055 2.132174  0.6374629 -0.5933512     0.9669002 
1 1 1 9  8  -25 o 2.615154  0.3693072 9.706110       1.848048  3.085634       3.253148  12.86065       2.245574  1.724232  0.6655805 3.506075  0.3202405 -1.781842      0.7386144 
1 1 1 9  8  -24 o 1.507211  0.5463306 2.368035       2.121939  0.000000       0.000000  2.368035       2.121939  ?         ?         1.507211  0.5463306 ?              ?         
1 1 1 9  8  -23 o 2.174926  0.4076147 5.879272       1.765905  4.722888       3.162626  6.403124       2.128636  1.967731  0.6706632 2.382120  0.4634758 -0.4143882     0.8152294 
1 1 1 9  8  -22 o 2.709833  0.4026750 8.451560       2.087659  10.56372       3.309650  7.055835       2.690412  2.985335  0.5751789 2.434331  0.5637001 0.5510035      0.8053499 
1 1 1 9  8  -21 o 1.414221  0.4049593 1.381977       1.883015  -0.4741386     2.902854  2.730380       2.474188  1.236750  0.5570885 1.591693  0.5878950 -0.3549427     0.8099186 
1 1 1 9  8  -20 o 6.724495  0.2749076 48.62933       3.694840  48.64157       5.318479  48.61790       5.136839  6.716566  0.3959225 6.732425  0.3814999 -0.1585865E-01 0.5498152 
1 1 1 9  8  -19 o 2.053442  0.6351881 5.192354       2.874428  0.000000       0.000000  5.192354       2.874428  ?         ?         2.053442  0.6351881 ?              ?         
1 1 1 9  8  -18 o 1.479007  0.4329892 1.538859       2.089404  2.050567       2.670751  0.7316035      3.354497  1.512596  0.5974286 1.445418  0.6268953 0.6717801E-01  0.8659784 
1 1 1 9  8  -17 o 1.661750  0.4531198 2.702996       2.166007  3.525100       2.942138  1.730142       3.200542  1.777985  0.6434896 1.545515  0.6381156 0.2324700      0.9062397 
1 1 1 9  8  -16 o 3.412529  0.4763534 12.69796       3.251140  12.69796       3.251140  0.000000       0.000000  3.412529  0.4763534 ?         ?         ?              ?         
1 1 1 9  8  -15 o 4.249363  0.3448199 20.01856       2.832896  17.78292       4.438555  21.55526       3.679891  3.993709  0.5556933 4.505018  0.4084213 -0.5113084     0.6896398 
1 1 1 9  8  -14 o 2.283553  0.6258451 6.124312       2.943229  0.000000       0.000000  6.124312       2.943229  ?         ?         2.283553  0.6258451 ?              ?         
1 1 1 9  8  -13 o 2.944290  0.4149738 9.914557       2.356769  8.964952       3.335273  10.86155       3.330680  2.782046  0.6157136 3.106535  0.5565158 -0.3244891     0.8299476 
1 1 1 9  8  -12 o 2.775608  0.4595972 9.108917       2.545112  6.781003       3.617961  11.38949       3.580987  2.381709  0.7077567 3.169507  0.5865142 -0.7877979     0.9191945 
1 1 1 9  8  -11 o 2.079355  0.4670408 4.487984       2.167485  7.127004       3.599472  2.986677       2.714889  2.446917  0.7001058 1.711794  0.6183528 0.7351230      0.9340816 
1 1 1 9  8  -10 o 1.657694  0.5945588 2.781087       2.505025  0.000000       0.000000  2.781087       2.505025  ?         ?         1.657694  0.5945588 ?              ?         
1 1 1 9  8  -9  o 3.473198  0.3569878 12.50058       2.431951  15.86840       3.924472  10.40103       3.098627  3.835331  0.5116210 3.111064  0.4980012 0.7242675      0.7139757 
1 1 1 9  8  -8  o 2.531760  0.6809828 7.556023       3.523362  7.556023       3.523362  0.000000       0.000000  2.531760  0.6809828 ?         ?         ?              ?         
1 1 1 9  8  -7  o 1.029400  0.4919365 -3.335380      2.849864  -3.335380      2.849864  0.000000       0.000000  1.029400  0.4919365 ?         ?         ?              ?         
1 1 1 9  8  -6  o 1.998354  0.4263688 3.626816       2.315397  8.401713       3.274792  -1.146179      3.274140  2.702855  0.6191064 1.293854  0.5864031 1.409001       0.8527375 
1 1 1 9  8  -5  o 1.564484  0.6500531 1.355431       3.351794  0.000000       0.000000  1.355431       3.351794  ?         ?         1.564484  0.6500531 ?              ?         
1 1 1 9  8  -4  o 2.385157  0.5450848 6.404648       2.543427  6.404648       2.543427  0.000000       0.000000  2.385157  0.5450848 ?         ?         ?              ?         
1 1 1 9  8  -3  o 3.455286  0.3163807 12.50790       2.157471  11.76088       2.800066  13.59940       3.384635  3.342010  0.4189194 3.568562  0.4742295 -0.2265518     0.6327615 
1 1 1 9  8  -2  o 1.426519  0.3990878 1.447189       1.707981  0.7721917      2.426556  2.109969       2.404495  1.324847  0.5520102 1.528191  0.5765147 -0.2033439     0.7981757 
1 1 1 9  8  -1  o 2.407387  0.4059335 6.593561       1.927112  6.676478       2.729723  6.511173       2.720995  2.423450  0.5723302 2.391325  0.5758179 0.3212428E-01  0.8118671 
1 1 1 9  8  0   o 2.047530  0.6018656 4.780981       2.628149  0.000000       0.000000  4.780981       2.628149  ?         ?         2.047530  0.6018656 ?              ?         
1 1 1 9  8  1   o 3.395746  0.4273522 13.16188       2.750045  11.91730       4.312112  14.01512       3.570355  3.179348  0.6973311 3.612144  0.4942155 -0.4327955     0.8547044 
1 1 1 9  8  2   o 1.286003  0.3949178 0.1657652      1.791355  0.2869066      2.176721  -0.8845090E-01 3.153246  1.203283  0.5131521 1.368723  0.6004291 -0.1654400     0.7898355 
1 1 1 9  8  3   o 1.556554  0.4479272 1.393551       2.224221  2.750113       3.267541  0.2222556      3.036227  1.733977  0.6676916 1.379131  0.5972798 0.3548462      0.8958545 
1 1 1 9  8  4   o 4.277591  0.3776891 19.75830       3.215119  17.25853       4.391303  22.64658       4.720223  3.975870  0.5522443 4.579311  0.5153857 -0.6034408     0.7553782 
1 1 1 9  8  5   o 1.077525  0.5208504 -4.692613      3.411850  -4.692613      3.411850  0.000000       0.000000  1.077525  0.5208504 ?         ?         ?              ?         
1 1 1 9  8  6   o 1.387445  0.5451300 1.449890       2.212752  0.000000       0.000000  1.449890       2.212752  ?         ?         1.387445  0.5451300 ?              ?         
1 1 1 9  8  7   o 1.326520  0.4091332 -0.7568316     2.216257  -3.865286      3.354252  1.651683       2.952556  1.112706  0.5322848 1.540335  0.6214763 -0.4276295     0.8182664 
1 1 1 9  8  8   o 4.657821  0.4685554 23.12204       4.364894  0.000000       0.000000  23.12204       4.364894  ?         ?         4.657821  0.4685554 ?              ?         
1 1 1 9  8  9   o 1.544782  0.4433947 1.002224       2.114903  3.410514       3.538415  -0.3362958     2.637952  1.854935  0.6994640 1.234628  0.5451106 0.6203068      0.8867894 
1 1 1 9  8  10  o 1.933627  0.4566475 4.171243       2.160846  2.451771       3.336933  5.412941       2.835684  1.699906  0.6689428 2.167348  0.6217904 -0.4674426     0.9132950 
1 1 1 9  8  11  o 2.683984  0.4897346 8.453634       2.722514  11.47871       3.992186  5.823617       3.722389  3.142134  0.6564305 2.225835  0.7269518 0.9162993      0.9794692 
1 1 1 9  8  12  o 2.375070  0.5107668 6.811609       2.696815  5.303028       3.970497  8.103599       3.674432  2.144358  0.7505021 2.605782  0.6930206 -0.4614241     1.021534  
1 1 1 9  8  13  o 2.610833  0.7053234 8.217063       3.769985  0.000000       0.000000  8.217063       3.769985  ?         ?         2.610833  0.7053234 ?              ?         
1 1 1 9  8  14  o 1.826418  0.6991968 3.324706       3.569635  0.000000       0.000000  3.324706       3.569635  ?         ?         1.826418  0.6991968 ?              ?         
1 1 1 9  8  15  o 2.106045  0.5119049 5.502581       2.587733  2.053059       5.737837  6.383343       2.899334  1.886660  0.8190793 2.325429  0.6142439 -0.4387686     1.023810  
1 1 1 9  8  16  o 3.819942  0.3210004 15.79125       2.451424  15.72900       3.510736  15.85048       3.424545  3.808095  0.4609570 3.831788  0.4468599 -0.2369285E-01 0.6420009 
1 1 1 9  8  17  o 2.772754  0.7203729 9.722777       4.031006  0.000000       0.000000  9.722777       4.031006  ?         ?         2.772754  0.7203729 ?              ?         
1 1 1 9  8  18  o 1.881032  0.4983860 4.037001       2.575931  2.899997       3.753971  5.048752       3.541168  1.737633  0.7008740 2.024432  0.7087525 -0.2867992     0.9967720 
1 1 1 9  8  19  o 2.048772  0.5559657 4.552183       3.269784  1.946401       4.255716  8.307043       5.108583  1.672531  0.7154962 2.425013  0.8511500 -0.7524821     1.111931  
1 1 1 9  8  20  o 3.374650  0.3779469 12.43689       2.448522  15.18696       4.220591  11.04179       3.006096  3.600605  0.5860947 3.148695  0.4773558 0.4519098      0.7558939 
1 1 1 9  8  21  f 2.314011  0.4233512 7.281074       2.276544  2.347941       3.990071  9.662026       2.772009  1.678824  0.7043029 2.949198  0.4699599 -1.270374      0.8467023 
1 1 1 9  8  22  o 1.789171  0.4866029 3.488350       2.406931  4.113118       3.842971  3.085070       3.087529  1.881689  0.7242322 1.696653  0.6500902 0.1850362      0.9732058 
1 1 1 9  8  23  o 1.442627  0.4326507 1.072804       2.176757  0.4390827      3.035655  1.743520       3.123002  1.360458  0.5931534 1.524796  0.6300123 -0.1643375     0.8653014 
1 1 1 9  8  24  o 1.955242  0.6588021 4.610538       3.051405  0.000000       0.000000  4.610538       3.051405  ?         ?         1.955242  0.6588021 ?              ?         
1 1 1 9  8  25  o 2.631683  0.5358803 9.105337       2.699147  8.519745       6.072584  9.249513       3.013152  2.444115  0.9173835 2.819252  0.5541463 -0.3751366     1.071761  
1 1 1 9  8  26  o 1.971360  0.4882185 4.917952       2.445158  1.347394       5.204643  5.929233       2.769867  1.729535  0.7645456 2.213186  0.6073709 -0.4836502     0.9764371 
1 1 1 9  8  27  o 2.097236  0.4572013 5.548729       2.206919  3.668385       3.376292  6.951457       2.916138  1.804422  0.6825660 2.390050  0.6084701 -0.5856276     0.9144027 
1 1 1 9  8  28  o 1.971391  0.4265298 4.746818       1.812786  4.728748       2.308717  4.775870       2.927378  1.982714  0.5584214 1.960068  0.6448846 0.2264643E-01  0.8530595 
1 1 1 9  8  29  o 2.403387  0.4389149 7.066090       2.073932  8.522663       3.402531  6.205041       2.616071  2.566319  0.6593853 2.240456  0.5794792 0.3258626      0.8778298 
1 1 1 9  8  30  o 1.760210  0.4307760 3.888172       1.806039  3.430807       3.257478  4.091158       2.170116  1.700310  0.6633181 1.820110  0.5498009 -0.1198003     0.8615521 
1 1 1 9  8  31  o 1.156279  0.3772362 -0.9000562     2.032657  -1.113131      2.950559  -0.7075899     2.804241  1.152666  0.5348569 1.159891  0.5321249 -0.7224679E-02 0.7544725 
1 1 1 9  8  32  o 1.683187  0.5008466 2.822602       2.617061  5.321419       4.917157  1.835009       3.091262  1.910080  0.7899756 1.456293  0.6158957 0.4537876      1.001693  
1 1 1 9  8  33  o 2.729809  0.5284266 9.539965       2.773874  15.70625       5.227623  7.123415       3.272580  3.202846  0.8142920 2.256773  0.6736967 0.9460733      1.056853  
1 1 1 9  8  34  o 1.360645  0.4640590 -3.084201      3.783930  -3.840139      5.507193  -2.408192      5.207909  1.344874  0.6528366 1.376417  0.6597025 -0.3154314E-01 0.9281180 
1 1 1 9  8  35  o 1.296064  0.4047157 0.2342119      2.137788  -1.685415      2.985733  2.253556       3.062299  1.102060  0.5198587 1.490069  0.6204240 -0.3880087     0.8094313 
1 1 1 9  8  36  o 0.9819264 0.3543231 -7.616940      2.448482  -8.200382      2.781959  -5.611602      5.157574  0.7449150 0.3770323 1.218938  0.6000217 -0.4740229     0.7086462 
1 1 1 9  8  37  o 1.088551  0.3642236 -1.545004      2.000090  -1.827277      2.498053  -1.040879      3.338380  0.9846525 0.4677290 1.192449  0.5584486 -0.2077970     0.7284471 
1 1 1 9  8  38  o 1.898963  0.4190136 4.983250       1.802116  3.969985       2.574298  5.957006       2.523611  1.700862  0.6034980 2.097063  0.5814463 -0.3962007     0.8380272 
1 1 1 9  8  39  o 1.415628  0.4061037 2.257569       1.796781  1.928398       2.515882  2.600239       2.566952  1.365423  0.5649210 1.465834  0.5835623 -0.1004106     0.8122073 
1 1 1 9  8  40  o 1.902604  0.4082127 5.320676       2.075842  7.970155       2.645835  1.078553       3.347914  2.461575  0.5511482 1.343633  0.6023172 1.117941       0.8164253 
1 1 1 9  8  41  o 1.394782  0.3721040 1.482960       1.709885  -1.667349      2.394198  4.762521       2.442819  0.9582726 0.4559857 1.831292  0.5881520 -0.8730190     0.7442081 
1 1 1 9  8  42  o 1.401067  0.4116597 2.331768       1.936699  1.378437       2.786594  3.222522       2.693586  1.285124  0.5640821 1.517010  0.5997216 -0.2318865     0.8233193 
1 1 1 9  8  43  o 2.448821  0.4075456 8.670451       1.964126  8.298830       2.798041  9.031455       2.757784  2.370048  0.5920241 2.527593  0.5602510 -0.1575444     0.8150912 
1 1 1 9  8  44  o 2.609388  0.4440801 10.66654       2.272935  10.34320       3.000069  11.10222       3.482426  2.637692  0.5841008 2.581084  0.6690701 0.5660820E-01  0.8881602 
1 1 1 9  9  0   o 2.059293  0.7176191 4.407579       3.628314  4.407579       3.628314  0.000000       0.000000  2.059293  0.7176191 ?         ?         ?              ?         
1 1 1 9  9  1   o 1.548551  0.4013835 1.766249       2.046681  4.450034       2.465988  -4.175054      3.669087  1.953640  0.5851744 1.143462  0.5495506 0.8101774      0.8027670 
1 1 1 9  9  2   o 1.450505  0.4354621 0.4838539      2.276463  2.530854       3.329283  -1.313575      3.119734  1.674831  0.6652755 1.226178  0.5620655 0.4486536      0.8709243 
1 1 1 9  9  3   o 1.330597  0.4117649 0.3382227      1.981668  1.104702       2.289861  -1.948197      3.954911  1.326238  0.5427565 1.334955  0.6193679 -0.8717299E-02 0.8235297 
1 1 1 9  9  4   o 5.352326  0.3285002 29.91599       3.516480  29.91599       3.516480  0.000000       0.000000  5.352326  0.3285002 ?         ?         ?              ?         
1 1 1 9  9  5   o 2.069334  0.4514438 5.096605       1.980754  5.111691       3.506432  5.089536       2.400433  2.054785  0.7060605 2.083882  0.5627472 -0.2909708E-01 0.9028875 
1 1 1 9  9  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 9  9  7   o 1.229968  0.5699804 -1.692966      3.334818  -1.692966      3.334818  0.000000       0.000000  1.229968  0.5699804 ?         ?         ?              ?         
1 1 1 9  9  8   f 4.009892  0.3247635 17.64180       2.343251  17.49651       4.340192  17.70158       2.783844  3.918512  0.5538061 4.101273  0.3393878 -0.1827607     0.6495270 
1 1 1 9  9  9   o 1.758617  0.4950494 2.771982       2.685403  0.9147354      3.651902  4.958650       3.962558  1.505231  0.6534666 2.012003  0.7438261 -0.5067716     0.9900989 
1 1 1 9  9  10  o 1.638379  0.4749857 2.248374       2.486128  3.088371       3.671890  1.537348       3.378266  1.746127  0.6970668 1.530631  0.6454018 0.2154963      0.9499714 
1 1 1 9  9  11  o 1.907691  0.4634528 3.807403       2.556343  -0.6906448     3.784498  7.581928       3.466789  1.376014  0.6262739 2.439367  0.6833265 -1.063353      0.9269057 
1 1 1 9  9  12  o 4.424687  0.3711965 22.56577       3.214074  18.78110       4.700926  25.88794       4.404330  4.004170  0.5870038 4.845205  0.4545040 -0.8410344     0.7423930 
1 1 1 9  9  13  o 1.906387  0.4983297 4.409650       2.540659  3.502904       3.932139  5.059495       3.328824  1.804837  0.7210610 2.007937  0.6880415 -0.2031000     0.9966595 
1 1 1 9  9  14  o 1.060688  0.3618210 -3.417003      2.067676  -2.180852      3.641467  -4.005194      2.511886  1.239117  0.5812419 0.8822578 0.4310634 0.3568596      0.7236421 
1 1 1 9  9  15  o 1.975354  0.5013323 4.442812       2.651275  7.251345       3.916660  2.067407       3.602011  2.339129  0.7440505 1.611578  0.6721050 0.7275505      1.002665  
1 1 1 9  9  16  o 2.995615  0.6171653 10.83992       3.574539  0.000000       0.000000  10.83992       3.574539  ?         ?         2.995615  0.6171653 ?              ?         
1 1 1 9  9  17  o 2.402590  0.4191399 7.394607       2.292106  2.820101       3.556635  10.64415       2.997633  1.707704  0.6845219 3.097477  0.4838830 -1.389773      0.8382798 
1 1 1 9  9  18  o 1.512793  0.4519309 1.228362       2.320107  2.357697       3.633058  0.4506081      3.014963  1.663692  0.6825780 1.361893  0.5924975 0.3017989      0.9038617 
1 1 1 9  9  19  o 3.155807  0.4349041 11.93211       2.669102  16.54412       3.855571  7.687819       3.698676  3.856064  0.4999362 2.455551  0.7117795 1.400513       0.8698082 
1 1 1 9  9  20  o 5.100854  0.2951556 28.03315       3.008803  26.94294       4.159008  29.23026       4.358156  4.998175  0.4160527 5.203533  0.4187689 -0.2053585     0.5903112 
1 1 1 9  9  21  o 1.950421  0.4713866 4.453725       2.237187  3.226160       3.014625  5.958511       3.337708  1.723136  0.6464476 2.177707  0.6862409 -0.4545715     0.9427731 
1 1 1 9  9  22  o 1.548529  0.4394874 2.127582       2.076555  2.247209       2.888403  1.999607       2.987487  1.559993  0.6196614 1.537065  0.6233910 0.2292812E-01  0.8789747 
1 1 1 9  9  23  o 1.622368  0.4279444 2.780684       1.928482  1.505350       2.826531  3.891399       2.637810  1.441683  0.5978158 1.803052  0.6125045 -0.3613690     0.8558887 
1 1 1 9  9  24  o 3.698055  0.4357164 15.15084       3.222607  0.000000       0.000000  15.15084       3.222607  ?         ?         3.698055  0.4357164 ?              ?         
1 1 1 9  9  25  o 2.462559  0.4714046 9.291358       2.347704  4.026042       6.411754  10.10658       2.522911  1.905690  0.8451920 3.019429  0.4177796 -1.113739      0.9428093 
1 1 1 9  9  26  o 0.7863632 0.3831060 -2.920360      1.943781  0.000000       0.000000  -2.920360      1.943781  ?         ?         0.7863632 0.3831060 ?              ?         
1 1 1 9  9  27  o 1.681431  0.4304297 3.488903       1.821718  3.893071       2.964886  3.243778       2.308981  1.738902  0.6433008 1.623959  0.5720514 0.1149427      0.8608593 
1 1 1 9  9  28  o 1.218602  0.3790084 -0.1992857     1.846049  2.059639       2.794994  -1.947248      2.458646  1.455335  0.5980810 0.9818678 0.4657128 0.4734677      0.7580167 
1 1 1 9  9  29  o 2.566815  0.3691355 8.069694       1.861026  10.20660       2.661753  6.026076       2.603007  2.982626  0.4462098 2.151004  0.5881674 0.8316219      0.7382709 
1 1 1 9  9  30  o 1.744261  0.4405560 4.013859       1.946327  3.539648       3.119084  4.316257       2.490758  1.673406  0.6501114 1.815115  0.5947381 -0.1417090     0.8811119 
1 1 1 9  9  31  o 1.679208  0.3962333 3.381749       1.900809  5.971284       2.483015  -0.2840489     2.954287  2.148493  0.5688801 1.209923  0.5517053 0.9385701      0.7924666 
1 1 1 9  9  32  o 1.869375  0.5153729 4.571286       2.338283  4.138927       2.566770  6.680556       5.669322  1.760965  0.6041490 1.977785  0.8351293 -0.2168198     1.030746  
1 1 1 9  9  33  o 1.677210  0.4616725 3.377976       2.354307  1.127146       3.210330  5.997043       3.462994  1.361882  0.6013193 1.992538  0.7007003 -0.6306556     0.9233449 
1 1 1 9  9  34  f 1.015604  0.3463496 -2.771448      2.090750  -2.120377      3.080881  -3.327240      2.846537  1.074001  0.5127604 0.9572080 0.4657348 0.1167929      0.6926991 
1 1 1 9  9  35  o 1.350417  0.3897947 1.686028       1.727552  3.033856       2.465895  0.3868554      2.420977  1.536238  0.5827945 1.164595  0.5177937 0.3716431      0.7795894 
1 1 1 9  9  36  o 1.228062  0.3934568 0.2512780      2.089134  0.7874213      2.963586  -0.2783270     2.945460  1.278047  0.5702419 1.178076  0.5422704 0.9997106E-01  0.7869136 
1 1 1 9  9  37  o 1.006622  0.3362187 -1.610779      1.771378  -0.3415702     2.637053  -2.654338      2.391172  1.119580  0.5145110 0.8936641 0.4329556 0.2259157      0.6724374 
1 1 1 9  9  38  o 1.122160  0.5256091 -0.8207743     2.959187  0.000000       0.000000  -0.8207743     2.959187  ?         ?         1.122160  0.5256091 ?              ?         
1 1 1 9  9  39  o 1.575910  0.5057521 3.186073       2.953875  6.358405       6.470541  2.350899       3.320013  1.731412  0.7993881 1.420408  0.6197737 0.3110045      1.011504  
1 1 1 9  9  40  o 2.068163  0.4762176 7.521171       2.596405  11.40769       3.674947  3.647640       3.668804  2.624171  0.6907672 1.512155  0.6557236 1.112016       0.9524352 
1 1 1 9  9  41  o 1.582460  0.4656571 4.339463       2.592141  6.884749       3.652546  1.756778       3.679283  1.849587  0.7074598 1.315333  0.6056788 0.5342536      0.9313142 
1 1 1 9  9  42  o 1.220495  0.4180036 -0.3981663     3.137811  -2.743371      5.521530  0.7204844      3.813435  1.201392  0.5966564 1.239596  0.5855846 -0.3820407E-01 0.8360073 
1 1 1 10 0  -56 o 3.935950  0.7321303 17.39892       3.981597  16.50073       5.724337  18.24073       5.541757  3.784338  1.079009  4.087562  0.9898484 0.000000       0.000000  
1 1 1 10 0  -55 o 2.602724  0.6379577 5.658746       2.559107  12.59159       5.225787  3.471665       2.935137  3.326073  1.047760  1.879374  0.7281201 0.000000       0.000000  
1 1 1 10 0  -54 o 0.7832358 0.3558218 -5.198386      2.413343  -5.285385      4.511544  -5.163513      2.856369  0.9801430 0.5696371 0.5863286 0.4265561 0.000000       0.000000  
1 1 1 10 0  -53 o 4.639342  0.4922791 20.60022       3.570765  19.04634       4.970680  22.25717       5.132873  4.463072  0.7325146 4.815613  0.6578581 0.000000       0.000000  
1 1 1 10 0  -52 o 1.746999  0.5080791 2.642438       2.173806  1.109840       4.218725  3.196453       2.536457  1.565404  0.7336594 1.928593  0.7030799 0.000000       0.000000  
1 1 1 10 0  -51 o 2.543159  0.5947132 6.454578       2.534807  5.224136       4.703434  6.958233       3.009200  2.274227  0.9040171 2.812091  0.7729737 0.000000       0.000000  
1 1 1 10 0  -50 o 2.160249  0.6002119 3.728483       2.713837  6.720818       4.763722  2.290717       3.302064  2.584786  0.9560555 1.735711  0.7259305 0.000000       0.000000  
1 1 1 10 0  -49 o 1.816105  0.7359352 2.598967       3.214450  0.000000       0.000000  2.598967       3.214450  1.816105  0.7359352 1.816105  0.7359352 0.000000       0.000000  
1 1 1 10 0  -48 o 2.319409  0.4091248 23.40428       3.497020  29.01989       5.538733  19.68179       4.509507  0.000000  0.5714642 4.638818  0.5856288 0.000000       0.000000  
1 1 1 10 0  -47 o 2.767929  0.6416117 6.205839       2.696037  9.941002       4.757574  4.438972       3.272145  3.272231  0.9975176 2.263627  0.8072304 0.000000       0.000000  
1 1 1 10 0  -46 o 2.062337  0.5862483 3.587406       2.811092  3.252059       4.597217  3.787675       3.552668  2.013259  0.8497255 2.111416  0.8079078 0.000000       0.000000  
1 1 1 10 0  -45 o 5.598657  0.4323628 33.72391       4.774900  0.000000       0.000000  33.72391       4.774900  5.598657  0.4323628 5.598657  0.4323628 0.000000       0.000000  
1 1 1 10 0  -44 o 2.536906  0.8170995 5.321264       3.181725  0.000000       0.000000  5.321264       3.181725  2.536906  0.8170995 2.536906  0.8170995 0.000000       0.000000  
1 1 1 10 0  -43 o 1.337599  0.6124145 0.1563730      2.797297  0.000000       0.000000  0.1563730      2.797297  1.337599  0.6124145 1.337599  0.6124145 0.000000       0.000000  
1 1 1 10 0  -42 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -41 o 1.556506  0.7306226 -0.1137492E-02 4.198033  0.000000       0.000000  -0.1137492E-02 4.198033  1.556506  0.7306226 1.556506  0.7306226 0.000000       0.000000  
1 1 1 10 0  -40 o 2.317162  0.8871351 4.340582       4.286912  0.000000       0.000000  4.340582       4.286912  2.317162  0.8871351 2.317162  0.8871351 0.000000       0.000000  
1 1 1 10 0  -39 o 1.623213  0.7660919 0.7758389E-01  4.670086  0.000000       0.000000  0.7758389E-01  4.670086  1.623213  0.7660919 1.623213  0.7660919 0.000000       0.000000  
1 1 1 10 0  -38 f 1.149930  0.6112217 -3.158086      3.961301  0.000000       0.000000  -3.158086      3.961301  1.149930  0.6112217 1.149930  0.6112217 0.000000       0.000000  
1 1 1 10 0  -37 o 4.222409  0.8491645 15.19880       5.094347  0.000000       0.000000  15.19880       5.094347  4.222409  0.8491645 4.222409  0.8491645 0.000000       0.000000  
1 1 1 10 0  -36 o 3.261759  0.5933679 9.392491       3.014268  5.509729       4.487759  12.58387       4.068632  2.641294  0.9442760 3.882224  0.7188081 0.000000       0.000000  
1 1 1 10 0  -35 o 1.914728  0.5473125 2.306059       2.538152  0.7077422      4.114531  3.287901       3.224849  1.704099  0.7614033 2.125357  0.7864279 0.000000       0.000000  
1 1 1 10 0  -34 f 1.908030  0.5581334 1.499020       2.836252  4.547804       4.051361  -1.431420      3.971952  2.445585  0.8896176 1.370475  0.6742641 0.000000       0.000000  
1 1 1 10 0  -33 f 9.882231  0.2846646 100.6036       5.603794  101.4740       8.022414  99.77432       7.830976  9.921803  0.4058252 9.842660  0.3993014 0.000000       0.000000  
1 1 1 10 0  -32 o 9.964948  0.2857463 102.5965       5.672849  103.7372       8.103642  101.5003       7.943982  10.01802  0.4059682 9.911876  0.4022359 0.000000       0.000000  
1 1 1 10 0  -31 o 0.9991140 0.4011032 -4.754923      2.561455  -0.6899245     3.598295  -8.930913      3.647088  1.376885  0.6604888 0.6213428 0.4552909 0.000000       0.000000  
1 1 1 10 0  -30 o 2.557785  0.6345765 5.240304       2.905374  3.822714       4.159081  6.591381       4.060336  2.267164  0.8714539 2.848407  0.9226687 0.000000       0.000000  
1 1 1 10 0  -29 o 2.882269  0.6337332 6.799466       2.960871  9.331465       4.196783  4.290215       4.177889  3.381028  0.9023780 2.383510  0.8900478 0.000000       0.000000  
1 1 1 10 0  -28 o 8.327125  0.2949267 71.49047       4.883510  72.08347       6.904037  70.89669       6.908616  8.363115  0.4150997 8.291134  0.4190696 0.000000       0.000000  
1 1 1 10 0  -27 o 1.306960  0.4412538 -1.465417      2.372513  -5.362180      3.707305  1.237402       3.087556  0.9519259 0.5390421 1.661994  0.6987512 0.000000       0.000000  
1 1 1 10 0  -26 o 2.129824  0.5943495 2.826864       2.828439  2.631709       4.313810  2.974028       3.746045  2.124010  0.8562070 2.135639  0.8245696 0.000000       0.000000  
1 1 1 10 0  -25 o 2.360953  0.6049062 3.382635       2.909732  0.2912547      3.893991  7.291071       4.378447  1.644644  0.7377979 3.077262  0.9588015 0.000000       0.000000  
1 1 1 10 0  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -23 o 2.437280  0.6237251 3.968793       2.913294  1.940164       3.924108  6.459994       4.348545  1.954824  0.8034627 2.919736  0.9542428 0.000000       0.000000  
1 1 1 10 0  -22 o 0.000000  0.5402366 23.03536       4.859969  0.000000       0.000000  23.03536       4.859969  0.000000  0.5402366 0.000000  0.5402366 0.000000       0.000000  
1 1 1 10 0  -21 o 8.365355  0.2942347 71.46523       4.893361  69.68810       6.935653  73.22667       6.904963  8.258408  0.4224374 8.472301  0.4096862 0.000000       0.000000  
1 1 1 10 0  -20 o 5.184401  0.3523376 28.15863       3.575759  28.01420       5.057178  28.30302       5.056595  5.170038  0.4998121 5.198764  0.4967445 0.000000       0.000000  
1 1 1 10 0  -19 o 7.853820  0.3062944 63.25711       4.749840  72.28957       6.855815  54.91951       6.586834  8.407754  0.4099298 7.299886  0.4552171 0.000000       0.000000  
1 1 1 10 0  -18 o 1.348962  0.4569675 -1.035450      2.445848  0.1380264      3.417868  -2.267094      3.501553  1.512444  0.6847355 1.185479  0.6053218 0.000000       0.000000  
1 1 1 10 0  -17 o 8.564064  0.4642257 75.97094       7.897929  0.000000       0.000000  75.97094       7.897929  8.564064  0.4642257 8.564064  0.4642257 0.000000       0.000000  
1 1 1 10 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 0  5   o 3.806002  0.7407911 11.73090       4.045249  11.73090       4.045249  0.000000       0.000000  3.806002  0.7407911 3.806002  0.7407911 0.000000       0.000000  
1 1 1 10 0  6   o 1.271408  0.6189543 -1.216691      3.267184  -1.216691      3.267184  0.000000       0.000000  1.271408  0.6189543 1.271408  0.6189543 0.000000       0.000000  
1 1 1 10 0  7   o 1.082802  0.3842353 -1.650749      1.943877  -4.202562      3.219667  -0.1870254     2.438462  0.9292269 0.5166947 1.236377  0.5688353 0.000000       0.000000  
1 1 1 10 0  8   o 3.212120  0.5506874 8.544013       2.458126  6.991080       3.904144  9.563954       3.164005  2.993914  0.9024361 3.430326  0.6313758 0.000000       0.000000  
1 1 1 10 0  9   o 6.105765  0.3028983 38.15683       3.636175  43.50054       5.478383  33.94899       4.861385  6.489959  0.4262854 5.721572  0.4304303 0.000000       0.000000  
1 1 1 10 0  10  o 2.123127  0.8182066 3.052010       3.679193  3.052010       3.679193  0.000000       0.000000  2.123127  0.8182066 2.123127  0.8182066 0.000000       0.000000  
1 1 1 10 0  11  o 2.211748  0.5849085 3.502212       2.551965  3.738430       3.725234  3.293331       3.503051  2.268452  0.8429821 2.155044  0.8110815 0.000000       0.000000  
1 1 1 10 0  12  o 11.22882  0.2790144 129.5047       6.244632  127.6611       8.946532  131.2562       8.720300  11.14463  0.4025749 11.31302  0.3864320 0.000000       0.000000  
1 1 1 10 0  13  o 7.097850  0.3030716 52.70628       4.227198  45.95986       6.050795  59.13821       5.908080  6.625156  0.4618063 7.570545  0.3926125 0.000000       0.000000  
1 1 1 10 0  14  o 2.594889  0.8002226 5.297313       3.053530  0.000000       0.000000  5.297313       3.053530  2.594889  0.8002226 2.594889  0.8002226 0.000000       0.000000  
1 1 1 10 0  15  o 2.016750  0.4700526 16.11822       3.093978  13.60807       4.443976  18.47951       4.310183  4.033500  0.7600403 0.000000  0.5532961 0.000000       0.000000  
1 1 1 10 0  16  o 1.639389  0.5016558 1.000337       2.376826  1.405899       3.249356  0.5336147      3.485760  1.704408  0.7167131 1.574369  0.7021087 0.000000       0.000000  
1 1 1 10 0  17  o 6.343562  0.3136867 41.87820       3.927325  40.23372       5.645126  43.42071       5.467294  6.211994  0.4601781 6.475131  0.4264193 0.000000       0.000000  
1 1 1 10 0  18  o 0.6298435 0.4571457 -6.409229      3.175359  0.000000       0.000000  -6.409229      3.175359  0.6298435 0.4571457 0.6298435 0.4571457 0.000000       0.000000  
1 1 1 10 0  19  f 2.723900  0.3538291 28.44246       3.547129  25.72728       5.176174  30.84649       4.870559  0.000000  0.5425880 5.447800  0.4542888 0.000000       0.000000  
1 1 1 10 0  20  o 4.602646  0.4243247 17.82960       3.205881  18.18684       4.683709  17.51469       4.397420  4.647964  0.6160017 4.557328  0.5837360 0.000000       0.000000  
1 1 1 10 0  21  o 1.829597  0.5275244 0.6243681      2.459495  4.690516       3.844524  -2.192707      3.200002  2.528566  0.8826888 1.130629  0.5779170 0.000000       0.000000  
1 1 1 10 0  22  o 3.076332  0.6136945 7.090314       2.597924  8.706463       4.170386  6.065433       3.321027  3.338907  0.9054577 2.813757  0.8286316 0.000000       0.000000  
1 1 1 10 0  23  o 2.447384  0.4253346 8.304652       1.529239  1.316831       4.215780  9.363436       1.641008  1.880790  0.8040827 3.013979  0.2776495 0.000000       0.000000  
1 1 1 10 0  24  o 5.972387  0.2699662 37.27672       2.609740  35.10294       5.523129  37.90156       2.961156  5.816270  0.4824363 6.128505  0.2424507 0.000000       0.000000  
1 1 1 10 0  25  o 1.737177  0.4053724 2.990208       1.289626  -2.030510      4.031478  3.562540       1.361148  1.343605  0.6693645 2.130749  0.4574475 0.000000       0.000000  
1 1 1 10 0  26  o 1.849532  0.4713593 2.650595       1.372768  0.6893756      4.159117  2.890374       1.454266  1.751124  0.7738488 1.947940  0.5384015 0.000000       0.000000  
1 1 1 10 0  27  o 2.818331  0.3053569 30.85003       2.499970  26.13655       5.318650  32.18674       2.832359  0.000000  0.5561183 5.636662  0.2523963 0.000000       0.000000  
1 1 1 10 0  28  o 0.8584921 0.2839508 -0.4493998     0.9233553 0.5014638      1.258769  -1.557032      1.358578  1.078681  0.4495758 0.6383029 0.3469781 0.000000       0.000000  
1 1 1 10 0  29  o 5.839177  0.1808446 34.68971       2.098957  32.38354       2.967901  36.99736       2.968846  5.640499  0.2644124 6.037855  0.2467898 0.000000       0.000000  
1 1 1 10 0  30  o 2.747007  0.3256491 6.187915       1.337822  7.195237       1.948497  5.289565       1.840088  2.935985  0.4138573 2.558029  0.5029030 0.000000       0.000000  
1 1 1 10 0  31  o 1.027390  0.4592879 0.1272651      1.498675  0.000000       0.000000  0.1272651      1.498675  1.027390  0.4592879 1.027390  0.4592879 0.000000       0.000000  
1 1 1 10 0  32  o 2.146263  0.5681748 3.598603       1.675092  0.000000       0.000000  3.598603       1.675092  2.146263  0.5681748 2.146263  0.5681748 0.000000       0.000000  
1 1 1 10 0  33  o 9.271996  0.2467211 86.97541       4.567872  0.000000       0.000000  86.97541       4.567872  9.271996  0.2467211 9.271996  0.2467211 0.000000       0.000000  
1 1 1 10 0  34  o 4.530663  0.3899074 21.27253       2.318348  15.69544       4.722621  23.04325       2.661054  4.313796  0.7268271 4.747532  0.2825480 0.000000       0.000000  
1 1 1 10 0  35  o 7.000819  0.1790922 49.79345       2.490684  54.63024       3.522552  44.95773       3.522166  7.347589  0.2402902 6.654048  0.2656250 0.000000       0.000000  
1 1 1 10 0  36  o 2.283015  0.3921847 4.209041       1.281349  5.353060       1.801166  3.036813       1.823238  2.572415  0.4821872 1.993614  0.6186525 0.000000       0.000000  
1 1 1 10 0  37  o 2.005931  0.3954082 3.255290       1.262934  4.666990       1.772931  1.800992       1.799481  2.414384  0.5279899 1.597478  0.5887421 0.000000       0.000000  
1 1 1 10 0  38  o 0.6771780 0.3697798 -1.785029      1.563364  -1.785029      1.563364  0.000000       0.000000  0.6771780 0.3697798 0.6771780 0.3697798 0.000000       0.000000  
1 1 1 10 0  39  o 1.436341  0.5713366 1.296538       1.880675  1.296538       1.880675  0.000000       0.000000  1.436341  0.5713366 1.436341  0.5713366 0.000000       0.000000  
1 1 1 10 0  40  o 3.163597  0.4315592 8.486859       2.213132  8.486859       2.213132  0.000000       0.000000  3.163597  0.4315592 3.163597  0.4315592 0.000000       0.000000  
1 1 1 10 0  41  o 1.226749  0.5356019 0.4741936      1.946204  0.4741936      1.946204  0.000000       0.000000  1.226749  0.5356019 1.226749  0.5356019 0.000000       0.000000  
1 1 1 10 0  42  o 1.926312  0.4148249 3.016055       1.384769  1.325349       2.011959  4.537875       1.908828  1.469705  0.5881227 2.382919  0.5851757 0.000000       0.000000  
1 1 1 10 0  43  o 2.710254  0.3976384 6.365136       1.564231  9.012623       2.210592  3.710141       2.213725  3.251367  0.4092265 2.169141  0.6819083 0.000000       0.000000  
1 1 1 10 0  44  o 2.491261  0.5043561 5.186320       1.734587  5.297437       2.034173  4.890212       3.320661  2.550709  0.5772791 2.431814  0.8271935 0.000000       0.000000  
1 1 1 10 0  45  o 0.5298296 0.2896956 10.88971       1.735706  10.53655       2.469515  11.23450       2.440068  1.059659  0.4224927 0.000000  0.3964771 0.000000       0.000000  
1 1 1 10 0  46  o 1.178536  0.3772462 0.2003062      1.474056  0.9175441      2.106736  -0.4875973     2.063204  1.336661  0.5698681 1.020412  0.4944786 0.000000       0.000000  
1 1 1 10 0  47  o 1.677468  0.4190419 1.943737       1.484060  -0.1557631     2.047404  4.268028       2.154224  1.077928  0.5080200 2.277008  0.6665584 0.000000       0.000000  
1 1 1 10 0  48  o 4.041466  0.2417890 17.32052       1.917016  19.02721       2.798846  15.81232       2.631066  4.236638  0.3351384 3.846293  0.3486114 0.000000       0.000000  
1 1 1 10 0  49  o 2.047423  0.3501828 3.685103       1.545876  7.808640       2.210738  -0.2602930     2.162458  3.016605  0.4749032 1.078240  0.5147610 0.000000       0.000000  
1 1 1 10 0  50  o 2.293618  0.6102046 4.884499       2.763383  5.420085       4.349949  4.522106       3.578158  2.362963  0.8981023 2.224274  0.8263238 0.000000       0.000000  
1 1 1 10 0  51  o 1.590266  0.4897759 0.5801572      1.900015  -0.5793731     2.164873  4.468229       3.964227  1.010224  0.4973716 2.170308  0.8438858 0.000000       0.000000  
1 1 1 10 0  52  o 1.692972  0.4958136 2.223144       1.915291  2.242050       2.170958  2.156757       4.068052  1.668110  0.6342795 1.717834  0.7622428 0.000000       0.000000  
1 1 1 10 0  53  o 5.365217  0.3764167 32.74319       2.827115  37.01130       3.344899  22.06871       5.289792  5.947297  0.2826670 4.783138  0.6977518 0.000000       0.000000  
1 1 1 10 0  54  o 1.466732  0.4807622 0.5665275      2.286534  -0.6653038     2.756991  3.280791       4.092473  1.091967  0.5483010 1.841497  0.7898704 0.000000       0.000000  
1 1 1 10 0  55  o 1.093751  0.3947452 -0.4456373     1.981134  0.3446103      2.276180  -2.914886      4.023533  1.152528  0.5395545 1.034975  0.5763470 0.000000       0.000000  
1 1 1 10 0  56  o 2.200521  0.6194962 5.893630       3.152269  7.773548       4.627275  4.265693       4.306005  2.507832  0.9366090 1.893209  0.8110893 0.000000       0.000000  
1 1 1 10 1  -55 o 1.678136  0.4447931 4.753868       1.927962  4.256226       2.324306  5.851407       3.451795  1.633766  0.5740812 1.722506  0.6795546 -0.8873999E-01 0.8895863 
1 1 1 10 1  -54 o 1.117221  0.3704055 -0.1910436     2.004923  -0.6054452     2.521807  0.5208907      3.305377  1.026425  0.4821839 1.208017  0.5624052 -0.1815923     0.7408110 
1 1 1 10 1  -53 o 2.502619  0.4358081 9.165421       2.156635  8.949151       2.882279  9.440517       3.250742  2.515355  0.5841321 2.489883  0.6469193 0.2547145E-01  0.8716162 
1 1 1 10 1  -52 o 3.150431  0.4136631 13.40362       2.501121  9.130460       3.440933  18.19037       3.641849  2.446055  0.6792113 3.854806  0.4723777 -1.408751      0.8273262 
1 1 1 10 1  -51 o 2.070588  0.4999735 7.316755       2.658765  8.138250       3.092415  4.988296       5.206306  2.384091  0.6365824 1.757084  0.7711399 0.6270069      0.9999470 
1 1 1 10 1  -50 o 1.513767  0.6165926 2.793226       2.937836  2.793226       2.937836  0.000000       0.000000  1.513767  0.6165926 ?         ?         ?              ?         
1 1 1 10 1  -49 o 2.326725  0.6023178 7.336444       2.824726  7.336444       2.824726  0.000000       0.000000  2.326725  0.6023178 ?         ?         ?              ?         
1 1 1 10 1  -48 o 1.834756  0.6170946 4.575651       2.677231  4.575651       2.677231  0.000000       0.000000  1.834756  0.6170946 ?         ?         ?              ?         
1 1 1 10 1  -47 o 2.603945  0.5932307 8.794361       3.020516  8.794361       3.020516  0.000000       0.000000  2.603945  0.5932307 ?         ?         ?              ?         
1 1 1 10 1  -46 o 1.302428  0.4244164 -0.3532256     2.307379  -0.7609127     2.728708  0.6697170      4.322341  1.134098  0.5219935 1.470758  0.6693578 -0.3366604     0.8488328 
1 1 1 10 1  -45 o 3.239171  0.4954859 14.82014       3.139635  16.72466       4.095970  12.10708       4.888700  3.702128  0.5531913 2.776213  0.8221949 0.9259152      0.9909718 
1 1 1 10 1  -44 o 2.152127  0.4265534 6.156211       2.102366  8.593513       2.836102  3.183215       3.132306  2.647801  0.5533820 1.656453  0.6492762 0.9913478      0.8531068 
1 1 1 10 1  -43 o 1.415729  0.4193290 1.286404       2.053149  2.341061       2.705330  -0.1461636     3.152988  1.531858  0.6024753 1.299601  0.5834128 0.2322571      0.8386579 
1 1 1 10 1  -42 o 1.257283  0.3893980 0.1865418      1.842451  0.8348289E-01  2.401974  0.3338549      2.871747  1.197531  0.5247183 1.317035  0.5754945 -0.1195039     0.7787961 
1 1 1 10 1  -41 o 1.504187  0.4249969 1.617640       1.896581  0.6742482      2.387827  3.229936       3.121615  1.274124  0.5402128 1.734251  0.6562467 -0.4601272     0.8499939 
1 1 1 10 1  -40 o 2.382073  0.4346771 7.013081       2.104016  7.934502       2.784750  5.787393       3.211789  2.606331  0.5514368 2.157816  0.6720821 0.4485149      0.8693542 
1 1 1 10 1  -39 o 1.607780  0.6425449 2.420241       3.123552  2.420241       3.123552  0.000000       0.000000  1.607780  0.6425449 ?         ?         ?              ?         
1 1 1 10 1  -38 o 0.8815550 0.4192557 -2.093000      2.018780  -2.093000      2.018780  0.000000       0.000000  0.8815550 0.4192557 ?         ?         ?              ?         
1 1 1 10 1  -37 o 4.813840  0.2814029 24.04482       2.709258  24.04482       2.709258  0.000000       0.000000  4.813840  0.2814029 ?         ?         ?              ?         
1 1 1 10 1  -36 o 6.872843  0.2847919 48.81632       3.914659  48.81632       3.914659  0.000000       0.000000  6.872843  0.2847919 ?         ?         ?              ?         
1 1 1 10 1  -35 o 4.079206  0.6129918 18.82250       5.001039  18.82250       5.001039  0.000000       0.000000  4.079206  0.6129918 ?         ?         ?              ?         
1 1 1 10 1  -34 o 1.313019  0.4342057 -3.510439      2.904343  -6.208124      4.058903  -0.6799664     4.157598  1.133054  0.5523590 1.492984  0.6701030 -0.3599304     0.8684114 
1 1 1 10 1  -33 o 3.687654  0.4901496 15.85637       3.480734  15.66922       4.840214  16.05680       5.009133  3.671097  0.6844114 3.704211  0.7018315 -0.3311419E-01 0.9802992 
1 1 1 10 1  -32 o 4.987767  0.2410093 25.88173       2.351912  26.41050       3.048565  25.10432       3.696514  5.069893  0.3006538 4.905641  0.3767616 0.1642518      0.4820187 
1 1 1 10 1  -31 o 1.904293  0.4185810 4.197279       1.853652  5.371625       2.369450  2.344854       2.975911  2.174937  0.5456365 1.633648  0.6349182 0.5412886      0.8371620 
1 1 1 10 1  -30 o 2.290224  0.3957415 6.066984       1.720456  6.178418       2.088700  5.831839       3.034155  2.364592  0.4582085 2.215856  0.6453607 0.1487358      0.7914830 
1 1 1 10 1  -29 o 2.789011  0.3555455 8.214368       1.901850  6.421502       2.410612  11.17007       3.095164  2.375720  0.5216310 3.202302  0.4832716 -0.8265824     0.7110909 
1 1 1 10 1  -28 o 4.528806  0.2251933 21.36576       1.948846  21.65269       2.435166  20.85462       3.250191  4.595785  0.2649347 4.461826  0.3642221 0.1339583      0.4503866 
1 1 1 10 1  -27 o 1.671402  0.4162885 2.748354       1.605232  2.476492       1.900089  3.426127       3.000144  1.537529  0.5198578 1.805275  0.6503323 -0.2677461     0.8325769 
1 1 1 10 1  -26 o 1.766441  0.4016727 3.505190       1.609878  4.109243       1.898794  1.960832       3.036086  1.928952  0.4909428 1.603931  0.6358766 0.3250206      0.8033454 
1 1 1 10 1  -25 o 1.241763  0.3748417 -0.2335247     1.489683  -0.9185952     1.741773  1.632725       2.874807  0.9372783 0.4259247 1.546248  0.6169385 -0.6089697     0.7496833 
1 1 1 10 1  -24 o 4.892846  0.2334279 24.87626       2.115081  25.69246       2.574388  23.18105       3.710116  5.038180  0.2554879 4.747511  0.3907432 0.2906690      0.4668558 
1 1 1 10 1  -23 o 7.122653  0.2035526 51.40538       2.865604  51.30001       3.774112  51.54881       4.403439  7.121356  0.2649854 7.123951  0.3090588 -0.2594948E-02 0.4071051 
1 1 1 10 1  -22 o 3.756252  0.2788183 15.21119       1.867882  16.34801       2.243255  12.64101       3.372997  4.019234  0.2790650 3.493270  0.4827850 0.5259640      0.5576366 
1 1 1 10 1  -21 o 11.02472  0.1788761 122.7258       3.790506  122.7711       4.747594  122.6460       6.295267  11.04207  0.2149775 11.00738  0.2859567 0.3469276E-01  0.3577521 
1 1 1 10 1  -20 f 3.924161  0.2524774 15.77309       1.837672  15.91534       2.224773  15.46762       3.260230  3.966187  0.2804675 3.882136  0.4199016 0.8405137E-01  0.5049548 
1 1 1 10 1  -19 o 1.546978  0.3852216 2.301915       1.454163  2.754001       1.726879  1.199952       2.696094  1.620967  0.4906306 1.472989  0.5940239 0.1479787      0.7704433 
1 1 1 10 1  -18 o 1.467863  0.4035069 0.7401062      1.654972  -0.4070026     1.983960  3.364525       3.000870  1.081048  0.4751990 1.854678  0.6522709 -0.7736299     0.8070139 
1 1 1 10 1  -17 o 6.003893  0.2658797 37.22716       2.799734  37.57871       3.266969  36.25502       5.432726  6.092677  0.2681062 5.915109  0.4592245 0.1775684      0.5317594 
1 1 1 10 1  -16 o 3.236880  0.3426854 10.70624       2.218463  10.70624       2.218463  0.000000       0.000000  3.236880  0.3426854 ?         ?         ?              ?         
1 1 1 10 1  -15 o 5.048866  0.3283725 26.05945       3.315818  26.05945       3.315818  0.000000       0.000000  5.048866  0.3283725 ?         ?         ?              ?         
1 1 1 10 1  -14 o 1.996900  0.5187470 4.395795       2.090454  4.395795       2.090454  0.000000       0.000000  1.996900  0.5187470 ?         ?         ?              ?         
1 1 1 10 1  -13 o 9.559691  0.3202880 93.93552       6.123709  93.93552       6.123709  0.000000       0.000000  9.559691  0.3202880 ?         ?         ?              ?         
1 1 1 10 1  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  -6  o 1.610861  0.4827534 2.825123       1.677983  2.825123       1.677983  0.000000       0.000000  1.610861  0.4827534 ?         ?         ?              ?         
1 1 1 10 1  -5  o 5.309273  0.3092204 28.95073       3.283471  28.95073       3.283471  0.000000       0.000000  5.309273  0.3092204 ?         ?         ?              ?         
1 1 1 10 1  -4  o 6.446722  0.3027963 42.59523       3.904088  42.59523       3.904088  0.000000       0.000000  6.446722  0.3027963 ?         ?         ?              ?         
1 1 1 10 1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 1  4   o 2.788737  0.6834862 9.060144       3.782475  9.060144       3.782475  0.000000       0.000000  2.788737  0.6834862 ?         ?         ?              ?         
1 1 1 10 1  5   o 4.821259  0.3463686 24.03330       3.339865  24.03330       3.339865  0.000000       0.000000  4.821259  0.3463686 ?         ?         ?              ?         
1 1 1 10 1  6   o 2.786078  0.5386926 8.647221       2.893098  8.647221       2.893098  0.000000       0.000000  2.786078  0.5386926 ?         ?         ?              ?         
1 1 1 10 1  7   o 1.279063  0.3771455 0.6145656      1.640112  -1.088952      2.786755  1.517319       2.028664  1.191976  0.5405416 1.366149  0.5260890 -0.1741724     0.7542910 
1 1 1 10 1  8   o 4.502202  0.2473473 20.98837       2.223311  22.04370       3.264625  20.07553       3.036256  4.605226  0.3544478 4.399177  0.3450936 0.2060490      0.4946947 
1 1 1 10 1  9   o 8.755528  0.2456744 78.23967       4.032274  83.64629       7.150843  75.71905       4.882566  8.919580  0.4008509 8.591476  0.2841518 0.3281040      0.4913488 
1 1 1 10 1  10  o 2.295391  0.4621772 5.482582       2.189680  9.081867       3.782950  3.669061       2.685243  2.762933  0.6873903 1.827849  0.6180014 0.9350837      0.9243544 
1 1 1 10 1  11  o 1.462268  0.4351712 1.017637       2.090778  0.2091659      3.679834  1.403043       2.540713  1.490598  0.6513904 1.433939  0.5772230 0.5665910E-01  0.8703424 
1 1 1 10 1  12  o 12.72370  0.1985492 165.7200       5.050411  171.8151       7.164423  159.6993       7.120499  12.96084  0.2763874 12.48656  0.2851264 0.4742718      0.3970983 
1 1 1 10 1  13  o 2.894767  0.4146476 9.639531       2.284306  10.75027       2.927067  7.909234       3.653307  3.188756  0.4589669 2.600779  0.6907098 0.5879772      0.8292953 
1 1 1 10 1  14  o 2.688460  0.4467138 7.373895       2.305000  11.70036       3.994324  5.213826       2.822348  3.222130  0.6423660 2.154790  0.6209499 1.067339       0.8934276 
1 1 1 10 1  15  o 3.882363  0.2817852 15.52190       2.184392  16.76759       3.182087  14.41174       3.003993  4.030397  0.3947610 3.734329  0.4022132 0.2960682      0.5635705 
1 1 1 10 1  16  o 2.489032  0.4492806 5.337852       2.281907  2.435823       2.720476  12.22568       4.191172  1.658231  0.6156673 3.319833  0.6544968 -1.661602      0.8985612 
1 1 1 10 1  17  o 2.555231  0.3997772 7.172519       1.995735  8.347130       2.797121  5.954474       2.848366  2.785259  0.5212902 2.325204  0.6062538 0.4600546      0.7995543 
1 1 1 10 1  18  o 2.992218  0.4131096 8.403575       2.320963  14.28704       4.185729  5.791502       2.788990  3.685615  0.5678468 2.298823  0.6001567 1.386792       0.8262191 
1 1 1 10 1  19  o 4.112969  0.2750165 17.38273       2.252040  18.65283       3.126413  16.01299       3.246724  4.275218  0.3656437 3.950721  0.4109026 0.3244963      0.5500330 
1 1 1 10 1  20  o 2.798828  0.3799679 8.291397       2.077150  9.919870       3.015821  6.821687       2.865043  3.095233  0.4871719 2.502423  0.5832375 0.5928104      0.7599358 
1 1 1 10 1  21  o 7.565176  0.2654078 59.15680       3.658632  60.25253       4.381011  56.63132       6.651079  7.715827  0.2838977 7.414526  0.4485168 0.3013005      0.5308156 
1 1 1 10 1  22  o 1.733354  0.3645301 3.249704       1.187114  2.276357       2.834767  3.456697       1.307261  1.658610  0.6259123 1.808098  0.3738485 -0.1494884     0.7290603 
1 1 1 10 1  23  o 3.029137  0.2940776 9.326383       1.565445  9.671885       3.075560  9.205573       1.818658  3.046725  0.5047321 3.011549  0.3019472 0.3517556E-01  0.5881553 
1 1 1 10 1  24  o 4.282735  0.2340920 18.93435       1.813353  18.18885       3.341101  19.24565       2.159010  4.203340  0.3974341 4.362131  0.2474719 -0.1587911     0.4681840 
1 1 1 10 1  25  o 7.211315  0.2289685 52.75499       3.000164  54.42121       5.585229  52.07923       3.556888  7.255994  0.3848700 7.166636  0.2481560 0.8935785E-01  0.4579370 
1 1 1 10 1  26  o 2.310708  0.3296395 5.636517       1.404406  6.095438       2.497040  5.424181       1.698509  2.334865  0.5447028 2.286551  0.3714130 0.4831433E-01  0.6592789 
1 1 1 10 1  27  o 1.983855  0.3693644 5.406671       1.439679  6.232376       1.542983  -0.1477295     4.001909  2.458015  0.3138677 1.509695  0.6687356 0.9483200      0.7387288 
1 1 1 10 1  28  o 1.477845  0.2906384 2.463741       0.8723692 1.914724       1.552417  2.717121       1.054635  1.368346  0.4698226 1.587344  0.3422711 -0.2189986     0.5812769 
1 1 1 10 1  29  o 4.212225  0.1839213 18.32790       1.451293  17.82268       2.519741  18.57871       1.775344  4.149223  0.3036401 4.275227  0.2076315 -0.1260037     0.3678426 
1 1 1 10 1  30  o 1.439806  0.3108038 2.432181       1.018508  0.5417684      2.071787  3.034661       1.169602  1.205593  0.5067285 1.674020  0.3600309 -0.4684278     0.6216077 
1 1 1 10 1  31  o 1.401688  0.3942822 1.653531       1.282906  -1.628140      4.258247  1.981134       1.345418  1.433648  0.6569823 1.369729  0.4361286 0.6391895E-01  0.7885644 
1 1 1 10 1  32  o 6.420278  0.2686669 39.63575       3.285807  55.14053       5.844273  32.46944       3.973246  7.248682  0.4031266 5.591873  0.3552696 1.656809       0.5373337 
1 1 1 10 1  33  o 4.981226  0.2197098 25.69766       2.023489  25.06473       3.600513  25.98985       2.446377  4.908569  0.3667579 5.053883  0.2420294 -0.1453133     0.4394196 
1 1 1 10 1  34  o 2.209896  0.3853110 5.953615       1.624144  3.844192       3.225389  6.670179       1.879870  1.891219  0.6750397 2.528574  0.3717254 -0.6373552     0.7706221 
1 1 1 10 1  35  o 2.571102  0.3617433 8.997664       1.369001  4.761297       3.268128  9.899231       1.507652  2.027583  0.6818029 3.114622  0.2420281 -1.087039      0.7234866 
1 1 1 10 1  36  o 5.746354  0.1484718 33.52625       1.681696  34.18036       2.619523  33.06765       2.193373  5.785562  0.2263845 5.707147  0.1921602 0.7841444E-01  0.2969436 
1 1 1 10 1  37  o 3.181623  0.2308239 10.77389       1.443651  8.805945       2.077113  12.61288       2.007907  2.879851  0.3606287 3.483396  0.2882111 -0.6035454     0.4616478 
1 1 1 10 1  38  o 1.555887  0.3447268 2.595823       1.418931  4.512844       1.863461  -0.4937355E-01 2.188950  1.979627  0.4764194 1.132147  0.4983681 0.8474803      0.6894536 
1 1 1 10 1  39  o 4.444597  0.2219985 20.70016       1.973333  20.60742       2.778267  20.79458       2.803330  4.435026  0.3132188 4.454168  0.3146861 -0.1914263E-01 0.4439971 
1 1 1 10 1  40  o 5.396113  0.2043796 30.19687       2.199516  27.26785       3.060409  33.32617       3.163314  5.118810  0.2989376 5.673417  0.2787838 -0.5546074     0.4087592 
1 1 1 10 1  41  o 1.640239  0.3069652 2.373421       1.333538  -0.8461105     1.828233  6.033882       1.949410  0.9510943 0.4338089 2.329384  0.4344196 -1.378290      0.6139305 
1 1 1 10 1  42  o 1.694742  0.3311742 3.338018       1.162685  2.817643       1.834207  3.687569       1.503297  1.578183  0.5099378 1.811300  0.4226923 -0.2331173     0.6623484 
1 1 1 10 1  43  o 0.9300382 0.2936825 -0.5984489     1.101780  0.4662619      1.765090  -1.278117      1.410262  1.096586  0.4646718 0.7634906 0.3592741 0.3330953      0.5873651 
1 1 1 10 1  44  o 1.486803  0.3369156 2.559999       1.129170  2.727343       1.690934  2.425318       1.516968  1.524289  0.4893135 1.449318  0.4632718 0.7497096E-01  0.6738312 
1 1 1 10 1  45  o 3.148960  0.2184982 10.76890       1.347584  9.327100       2.021072  11.92296       1.808190  2.931225  0.3447487 3.366694  0.2685409 -0.4354689     0.4369965 
1 1 1 10 1  46  f 0.9714534 0.3023633 -0.1792674E-01 1.145474  -0.3725924     1.674461  0.2940376      1.570428  0.9383675 0.4228553 1.004539  0.4323051 -0.6617177E-01 0.6047266 
1 1 1 10 1  47  o 1.096261  0.3226661 0.7395453      1.171402  0.9995828      1.701270  0.5051251      1.615298  1.146406  0.4683417 1.046116  0.4439704 0.1002901      0.6453322 
1 1 1 10 1  48  o 3.372236  0.2163950 12.34124       1.435724  11.41368       2.177485  13.05462       1.909623  3.234270  0.3366269 3.510203  0.2720103 -0.2759328     0.4327901 
1 1 1 10 1  49  o 1.311556  0.3464342 1.890332       1.264418  1.053665       1.908133  2.545318       1.688295  1.176768  0.4898397 1.446345  0.4900241 -0.2695767     0.6928684 
1 1 1 10 1  50  f 0.8051021 0.2733895 -1.916453      1.253551  -1.521990      1.925020  -2.206877      1.651765  0.8708954 0.4127896 0.7393087 0.3585692 0.1315867      0.5467789 
1 1 1 10 1  51  o 2.178002  0.3335233 5.900029       1.402156  5.608573       2.121641  6.126042       1.868324  2.090643  0.5115866 2.265361  0.4280540 -0.1747179     0.6670465 
1 1 1 10 1  52  o 3.194559  0.2246370 11.20732       1.427065  11.55013       2.145121  10.93515       1.911391  3.224051  0.3326748 3.165066  0.3019513 0.5898595E-01  0.4492740 
1 1 1 10 1  53  o 3.199231  0.2324924 11.47941       1.474881  11.61840       2.234366  11.37209       1.963399  3.193159  0.3498677 3.205303  0.3062735 -0.1214433E-01 0.4649848 
1 1 1 10 1  54  o 1.307279  0.3592628 2.249485       1.345974  2.162821       2.014699  2.319347       1.808881  1.294171  0.5164341 1.320387  0.4995746 -0.2621615E-01 0.7185255 
1 1 1 10 1  55  o 1.108201  0.3297911 0.9426326      1.357962  -0.7852000     2.062674  2.264412       1.804094  0.9216383 0.4339388 1.294764  0.4967352 -0.3731260     0.6595823 
1 1 1 10 2  -54 o 1.315575  0.4134288 1.811410       2.389381  4.008305       3.069581  -1.566385      3.806196  1.519502  0.6258819 1.111648  0.5403382 0.4078542      0.8268576 
1 1 1 10 2  -53 o 1.679763  0.4151480 4.248506       2.028807  7.538715       2.862131  0.9257485      2.876253  2.161787  0.6259913 1.197739  0.5454598 0.9640483      0.8302961 
1 1 1 10 2  -52 o 2.922037  0.4324385 12.54677       2.442248  13.28589       3.175412  11.47641       3.821302  3.210875  0.4944776 2.633198  0.7095802 0.5776772      0.8648770 
1 1 1 10 2  -51 o 2.073117  0.4780277 6.066002       2.111370  4.807835       2.499040  9.204098       3.946727  1.827126  0.5955831 2.319108  0.7478787 -0.4919821     0.9560553 
1 1 1 10 2  -50 o 1.515425  0.4259252 0.6350988      1.982464  -1.999210      2.343450  7.265024       3.717719  0.9285514 0.4443806 2.102298  0.7267566 -1.173746      0.8518505 
1 1 1 10 2  -49 o 2.243466  0.4430283 6.724134       1.989171  5.586143       2.451684  8.916395       3.402838  2.025808  0.5771696 2.461125  0.6722884 -0.4353173     0.8860567 
1 1 1 10 2  -48 o 1.892983  0.4285165 4.533244       1.879305  2.727328       2.394077  7.432628       3.033487  1.491893  0.5722555 2.294073  0.6379885 -0.8021805     0.8570331 
1 1 1 10 2  -47 o 3.044715  0.3260546 10.86475       1.975400  11.23194       2.958344  10.56928       2.653697  3.070156  0.4817905 3.019275  0.4394592 0.5088067E-01  0.6521092 
1 1 1 10 2  -46 o 2.124851  0.3994397 5.850633       1.735847  5.242550       2.487640  6.427686       2.423339  1.994930  0.5853146 2.254771  0.5437050 -0.2598411     0.7988794 
1 1 1 10 2  -45 o 2.760887  0.3769694 9.701286       1.964815  7.528971       3.073905  11.20194       2.554869  2.361985  0.6363825 3.159789  0.4042784 -0.7978036     0.7539388 
1 1 1 10 2  -44 o 1.228782  0.3714898 0.2535604      1.778116  -2.219647      2.647023  2.287231       2.400312  1.003283  0.4779685 1.454281  0.5688275 -0.4509983     0.7429795 
1 1 1 10 2  -43 o 2.076090  0.5389664 5.255905       2.883780  2.727078       3.515810  10.45531       5.041300  1.609688  0.6670467 2.542493  0.8467514 -0.9328048     1.077933  
1 1 1 10 2  -42 o 1.827509  0.4810991 4.202455       2.357641  3.859573       3.409022  4.516805       3.264113  1.779721  0.6828173 1.875297  0.6779276 -0.9557605E-01 0.9621982 
1 1 1 10 2  -41 o 1.610104  0.4380824 2.603865       2.082567  3.844512       2.738863  0.9033909      3.206501  1.795314  0.6236069 1.424894  0.6154504 0.3704200      0.8761649 
1 1 1 10 2  -40 o 1.502011  0.4246549 1.859513       1.860091  1.522504       2.312354  2.477427       3.131105  1.381036  0.5525218 1.622987  0.6450168 -0.2419512     0.8493097 
1 1 1 10 2  -39 o 1.040664  0.3297733 -0.4947163     1.413601  -0.4107279     2.082921  -0.5664303     1.924708  1.070590  0.4778431 1.010738  0.4546071 0.5985129E-01  0.6595466 
1 1 1 10 2  -38 o 1.827477  0.3763648 3.883726       1.604086  1.717374       2.354762  5.759424       2.191108  1.418499  0.5607484 2.236454  0.5021584 -0.8179555     0.7527296 
1 1 1 10 2  -37 o 1.195687  0.3588618 0.5163122      1.492548  0.9639007      2.203005  0.1365444      2.029248  1.271785  0.5276033 1.119588  0.4865819 0.1521972      0.7177236 
1 1 1 10 2  -36 o 5.996900  0.1913943 36.84328       2.258216  39.64304       3.576842  34.98767       2.911937  6.168602  0.2899232 5.825199  0.2499432 0.3434029      0.3827885 
1 1 1 10 2  -35 o 3.505618  0.3072085 12.58185       2.073815  16.44471       3.574164  10.62137       2.546254  3.869112  0.4618842 3.142123  0.4051806 0.7269900      0.6144171 
1 1 1 10 2  -34 o 1.810630  0.4177441 3.886064       1.800611  1.960545       3.235689  4.749838       2.167170  1.589405  0.6472136 2.031855  0.5283513 -0.4424495     0.8354883 
1 1 1 10 2  -33 f 1.806560  0.3526080 3.974720       1.663820  -1.316910      3.041440  6.234621       1.987601  1.221025  0.5579367 2.392096  0.4313192 -1.171072      0.7052161 
1 1 1 10 2  -32 o 4.590901  0.2068484 21.71042       1.892302  23.09185       2.629364  20.22618       2.725461  4.749132  0.2768258 4.432671  0.3074288 0.3164616      0.4136967 
1 1 1 10 2  -31 o 4.712902  0.2001814 22.79366       1.881179  24.67283       2.651955  20.89040       2.668905  4.913902  0.2698421 4.511901  0.2957627 0.4020004      0.4003628 
1 1 1 10 2  -30 f 1.974349  0.3602496 4.365693       1.472273  5.697218       2.080115  3.029052       2.084107  2.274837  0.4726394 1.673861  0.5438116 0.6009754      0.7204992 
1 1 1 10 2  -29 f 3.332830  0.2433466 11.49674       1.611015  9.783656       2.217830  13.41035       2.344044  3.064247  0.3618883 3.601414  0.3254339 -0.5371664     0.4866933 
1 1 1 10 2  -28 o 12.71649  0.1868558 165.8127       4.749228  160.2224       6.747446  171.3014       6.685824  12.49723  0.2699575 12.93574  0.2584246 -0.4385023     0.3737116 
1 1 1 10 2  -27 o 2.769532  0.2987539 8.057777       1.623819  8.893305       2.602282  7.524993       2.078020  2.871942  0.4530526 2.667122  0.3895623 0.2048204      0.5975078 
1 1 1 10 2  -26 o 1.526975  0.3699917 2.481459       1.373302  1.889694       2.160189  2.882848       1.779097  1.440147  0.5456824 1.613803  0.4998062 -0.1736559     0.7399834 
1 1 1 10 2  -25 o 1.929386  0.3779282 4.186528       1.488985  4.337026       2.350620  4.085671       1.924278  1.950583  0.5680158 1.908189  0.4986751 0.4239357E-01  0.7558563 
1 1 1 10 2  -24 o 1.842432  0.3711693 3.758443       1.422917  3.917238       2.180047  3.640582       1.878150  1.872898  0.5474852 1.811966  0.5013247 0.6093204E-01  0.7423385 
1 1 1 10 2  -23 o 6.147405  0.2143151 38.47810       2.606421  37.38081       3.422010  39.99421       4.022424  6.052699  0.2826847 6.242111  0.3222007 -0.1894121     0.4286302 
1 1 1 10 2  -22 o 1.325884  0.3485161 0.9402503      1.280784  2.846369       2.098044  -0.1920869     1.617065  1.657118  0.5459818 0.9946489 0.4333104 0.6624691      0.6970323 
1 1 1 10 2  -21 o 2.368601  0.3068798 5.990434       1.402298  4.681448       2.008632  7.235036       1.958611  2.079650  0.4908249 2.657551  0.3684992 -0.5779009     0.6137595 
1 1 1 10 2  -20 o 5.181690  0.2573150 27.20665       2.654448  24.05925       3.586391  31.01965       3.947442  4.851228  0.3696374 5.512152  0.3580672 -0.6609244     0.5146299 
1 1 1 10 2  -19 o 3.298351  0.3163115 11.11634       1.985245  10.89605       2.446866  11.54068       3.396067  3.265719  0.3746290 3.330982  0.5097696 -0.6526351E-01 0.6326231 
1 1 1 10 2  -18 o 2.201232  0.4070874 2.058258       1.865456  -0.4372099     2.089079  11.87819       4.144127  1.108540  0.4874467 3.293925  0.6521321 -2.185384      0.8141748 
1 1 1 10 2  -17 o 2.596619  0.7366458 7.505929       4.002508  7.505929       4.002508  0.000000       0.000000  2.596619  0.7366458 ?         ?         ?              ?         
1 1 1 10 2  -16 o 1.901362  0.7507445 2.618005       4.216181  2.618005       4.216181  0.000000       0.000000  1.901362  0.7507445 ?         ?         ?              ?         
1 1 1 10 2  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 2  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 2  -13 f 5.088792  0.3264134 26.36276       3.322100  0.000000       0.000000  26.36276       3.322100  ?         ?         5.088792  0.3264134 ?              ?         
1 1 1 10 2  -12 o 7.012640  0.3111870 50.02520       4.364485  0.000000       0.000000  50.02520       4.364485  ?         ?         7.012640  0.3111870 ?              ?         
1 1 1 10 2  -11 o 10.72087  0.2276032 117.2262       4.879388  116.1670       6.943779  118.2594       6.858014  10.67076  0.3253648 10.77098  0.3183561 -0.1002226     0.4552064 
1 1 1 10 2  -10 o 2.864759  0.3953779 8.471185       2.265324  0.000000       0.000000  8.471185       2.265324  ?         ?         2.864759  0.3953779 ?              ?         
1 1 1 10 2  -9  o 1.604687  0.5000899 2.729524       1.777986  0.000000       0.000000  2.729524       1.777986  ?         ?         1.604687  0.5000899 ?              ?         
1 1 1 10 2  -8  o 3.900143  0.3319817 15.62060       2.589552  0.000000       0.000000  15.62060       2.589552  ?         ?         3.900143  0.3319817 ?              ?         
1 1 1 10 2  -7  o 4.143672  0.2324725 17.70177       1.921664  16.66387       2.756444  18.68324       2.680437  4.020191  0.3428250 4.267154  0.3140778 -0.2469630     0.4649450 
1 1 1 10 2  -6  o 1.413198  0.3366385 2.030177       1.128344  1.868752       1.593019  2.192701       1.598433  1.374092  0.4756902 1.452303  0.4764670 -0.7821143E-01 0.6732770 
1 1 1 10 2  -5  o 3.897357  0.2346577 15.71056       1.818989  13.77238       2.557518  17.69465       2.587625  3.646481  0.3506831 4.148233  0.3118949 -0.5017519     0.4693155 
1 1 1 10 2  -4  o 4.141366  0.2310196 17.71589       1.911612  18.30970       2.679174  17.10007       2.728352  4.215590  0.3177697 4.067141  0.3354140 0.1484499      0.4620391 
1 1 1 10 2  -3  o 3.778481  0.2346967 14.79336       1.768222  15.48676       2.449078  14.03832       2.555609  3.876996  0.3158474 3.679967  0.3472326 0.1970291      0.4693933 
1 1 1 10 2  -2  o 2.717149  0.3971882 7.741337       2.158439  0.000000       0.000000  7.741337       2.158439  ?         ?         2.717149  0.3971882 ?              ?         
1 1 1 10 2  -1  o 5.669269  0.3067009 33.08018       3.477540  0.000000       0.000000  33.08018       3.477540  ?         ?         5.669269  0.3067009 ?              ?         
1 1 1 10 2  0   o 7.133861  0.2981037 52.30090       4.253260  0.000000       0.000000  52.30090       4.253260  ?         ?         7.133861  0.2981037 ?              ?         
1 1 1 10 2  1   o 8.036945  0.2982838 66.37851       4.794581  0.000000       0.000000  66.37851       4.794581  ?         ?         8.036945  0.2982838 ?              ?         
1 1 1 10 2  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 2  3   o 2.540457  0.7013182 7.676942       3.680307  7.676942       3.680307  0.000000       0.000000  2.540457  0.7013182 ?         ?         ?              ?         
1 1 1 10 2  4   o 5.027342  0.4760514 26.99295       4.786547  26.99295       4.786547  0.000000       0.000000  5.027342  0.4760514 ?         ?         ?              ?         
1 1 1 10 2  5   o 2.211027  0.7188943 5.670683       3.641842  5.670683       3.641842  0.000000       0.000000  2.211027  0.7188943 ?         ?         ?              ?         
1 1 1 10 2  6   f 1.777800  0.4647515 2.821810       2.156431  4.447084       3.504948  1.831847       2.735444  2.017382  0.7051839 1.538218  0.6055506 0.4791634      0.9295031 
1 1 1 10 2  7   o 5.480435  0.2614686 30.98611       2.817158  30.39617       3.649623  31.85584       4.431308  5.432885  0.3358826 5.527985  0.4008068 -0.9509993E-01 0.5229371 
1 1 1 10 2  8   o 3.702440  0.3420686 14.59883       2.506053  15.49590       3.384601  13.51021       3.728491  3.846606  0.4399464 3.558274  0.5239186 0.2883325      0.6841371 
1 1 1 10 2  9   o 4.827707  0.2600662 24.06559       2.500969  23.43749       3.675161  24.60733       3.413162  4.761689  0.3859094 4.893725  0.3487284 -0.1320362     0.5201323 
1 1 1 10 2  10  o 2.935343  0.3543165 9.289810       2.005745  10.63855       2.783712  7.833572       2.892518  3.199904  0.4349681 2.670781  0.5594315 0.5291228      0.7086331 
1 1 1 10 2  11  o 7.225058  0.2099396 52.97776       3.030081  56.64025       4.386281  49.63451       4.190766  7.464699  0.2938016 6.985417  0.2999654 0.4792824      0.4198793 
1 1 1 10 2  12  o 2.388928  0.4791471 6.558455       2.353578  5.057745       4.208066  7.241607       2.839179  2.204646  0.7725707 2.573211  0.5669763 -0.3685653     0.9582942 
1 1 1 10 2  13  o 1.629665  0.4204482 1.994086       1.913870  3.981848       2.730483  0.7432168E-01  2.683374  1.940610  0.6216669 1.318719  0.5662481 0.6218910      0.8408963 
1 1 1 10 2  14  o 2.121529  0.4324937 4.908721       1.942281  5.338026       2.675411  4.430330       2.824227  2.209775  0.5929989 2.033284  0.6297267 0.1764908      0.8649875 
1 1 1 10 2  15  o 3.871397  0.2935132 15.38554       2.272246  15.62801       3.249301  15.15349       3.178743  3.900899  0.4164811 3.841894  0.4136948 0.5900455E-01  0.5870264 
1 1 1 10 2  16  o 5.916467  0.2300368 35.55214       2.721473  36.54546       3.882949  34.59307       3.815427  5.998138  0.3236795 5.834795  0.3269546 0.1633425      0.4600736 
1 1 1 10 2  17  o 1.357637  0.4048586 0.1162634      1.934151  1.446697       2.754046  -1.178559      2.716938  1.520736  0.6047589 1.194537  0.5384317 0.3261991      0.8097172 
1 1 1 10 2  18  o 1.202946  0.3773111 -0.9079776     1.851009  -2.216799      2.717515  0.2248159      2.528174  1.100512  0.5115510 1.305380  0.5547704 -0.2048680     0.7546222 
1 1 1 10 2  19  o 2.409339  0.4006252 6.313817       1.896653  6.423642       2.744519  6.213419       2.624078  2.427800  0.5742287 2.390878  0.5588054 0.3692198E-01  0.8012503 
1 1 1 10 2  20  o 5.960678  0.1936970 35.47935       2.187649  37.48083       3.796942  34.48478       2.676560  6.073924  0.3125609 5.847432  0.2288663 0.2264924      0.3873940 
1 1 1 10 2  21  o 2.029454  0.4107992 3.942871       2.091919  7.889243       2.969089  0.5271446E-01  2.947866  2.686397  0.5702509 1.372511  0.5914710 1.313886       0.8215985 
1 1 1 10 2  22  o 3.152875  0.4727509 11.48969       2.701607  12.14578       3.222538  9.938029       4.955839  3.404956  0.4732128 2.900794  0.8185617 0.5041628      0.9455018 
1 1 1 10 2  23  o 1.328494  0.4263300 -0.9017275     2.265687  -0.1416956     2.629813  -3.090406      4.462724  1.263503  0.5514482 1.393486  0.6503337 -0.1299826     0.8526600 
1 1 1 10 2  24  o 4.458866  0.2915634 19.35053       2.054072  23.52146       4.840799  18.43464       2.268415  4.668544  0.5184484 4.249187  0.2669234 0.4193568      0.5831268 
1 1 1 10 2  25  o 3.923558  0.3547015 16.20592       2.717902  14.54614       3.428566  19.01284       4.458629  3.682381  0.4655366 4.164736  0.5352835 -0.4823551     0.7094031 
1 1 1 10 2  26  o 2.813794  0.2455378 8.412418       1.355393  9.536172       1.842245  7.086321       2.001242  3.036510  0.3033491 2.591078  0.3861794 0.4454324      0.4910756 
1 1 1 10 2  27  o 4.564419  0.1870376 21.40885       1.692659  21.54478       2.256134  21.23382       2.560148  4.589092  0.2458149 4.539745  0.2819704 0.4934645E-01  0.3740752 
1 1 1 10 2  28  o 1.994774  0.4281317 4.669010       1.573992  3.260187       4.247120  4.893313       1.694667  1.872515  0.7489288 2.117032  0.4150815 -0.2445170     0.8562634 
1 1 1 10 2  29  o 3.035732  0.2322203 9.461516       1.395867  7.762629       1.894366  11.47971       2.064728  2.734071  0.3464369 3.337393  0.3093325 -0.6033220     0.4644406 
1 1 1 10 2  30  o 1.618943  0.4901923 2.858115       1.723570  0.000000       0.000000  2.858115       1.723570  ?         ?         1.618943  0.4901923 ?              ?         
1 1 1 10 2  31  o 2.511038  0.4651912 6.092758       1.875602  9.729737       4.704976  5.405582       2.045130  2.807843  0.7994120 2.214233  0.4759749 0.5936093      0.9303825 
1 1 1 10 2  32  o 7.855776  0.1853192 62.59640       2.733844  64.30904       4.794528  61.77130       3.327846  7.907057  0.3031803 7.804496  0.2132006 0.1025610      0.3706384 
1 1 1 10 2  33  o 2.215480  0.4148859 5.617227       1.548604  5.003860       3.964078  5.727695       1.682287  2.088506  0.7480496 2.342454  0.3590863 -0.2539482     0.8297718 
1 1 1 10 2  34  o 1.342243  0.3691402 1.520796       1.426676  2.166686       1.664191  -0.2699642     2.771039  1.433012  0.4865085 1.251474  0.5553084 0.1815386      0.7382804 
1 1 1 10 2  35  o 2.319663  0.3142908 5.843259       1.378045  6.945385       2.231195  5.163560       1.752187  2.483541  0.4663213 2.155785  0.4214965 0.3277559      0.6285816 
1 1 1 10 2  36  o 4.275804  0.3471182 21.75300       2.429923  17.65947       4.816865  23.15032       2.814253  3.843617  0.6266057 4.707990  0.2988805 -0.8643723     0.6942365 
1 1 1 10 2  37  o 1.740824  0.4663315 2.318518       1.918340  6.232481       4.153265  1.257064       2.162877  2.172403  0.7670068 1.309245  0.5306233 0.8631572      0.9326631 
1 1 1 10 2  38  o 1.219438  0.4033183 -0.5915687     1.782246  -0.1293563     1.903630  -3.873081      5.072228  1.057815  0.4652213 1.381062  0.6589625 -0.3232472     0.8066365 
1 1 1 10 2  39  o 3.106654  0.4638424 11.52287       2.002688  11.47272       2.154124  11.84237       5.437390  3.309085  0.3254863 2.904223  0.8687105 0.4048619      0.9276848 
1 1 1 10 2  40  o 1.544433  0.3777532 2.661451       1.515479  3.582179       1.819583  0.5764551      2.738159  1.764200  0.4953538 1.324667  0.5704511 0.4395331      0.7555064 
1 1 1 10 2  41  f 4.233637  0.2015009 18.68414       1.705392  18.94162       2.387744  18.41603       2.436575  4.266476  0.2798263 4.200798  0.2900133 0.6567812E-01  0.4030018 
1 1 1 10 2  42  o 1.795098  0.3833127 3.976455       1.474043  4.246971       1.805541  3.435809       2.552513  1.899616  0.4761583 1.690580  0.6008225 0.2090353      0.7666253 
1 1 1 10 2  43  o 2.847145  0.2651468 8.834558       1.489909  7.103465       2.032036  10.84716       2.191036  2.528558  0.4018171 3.165732  0.3460552 -0.6371744     0.5302935 
1 1 1 10 2  44  o 4.151916  0.2145525 18.28421       1.772123  21.08903       2.609516  15.88358       2.414186  4.454540  0.2929052 3.849291  0.3135884 0.6052492      0.4291050 
1 1 1 10 2  45  o 1.064852  0.3345094 -0.7691325     1.394124  -1.994000      1.717117  1.599870       2.388021  0.7848859 0.3768799 1.344819  0.5527638 -0.5599327     0.6690189 
1 1 1 10 2  46  o 1.101548  0.3456083 0.1063603      1.459068  -0.4962230E-01 1.820996  0.3860801      2.438554  1.012902  0.4497704 1.190194  0.5248685 -0.1772914     0.6912166 
1 1 1 10 2  47  o 1.136823  0.3376082 0.8408252      1.306863  -0.9383720     2.541448  1.480402       1.523757  1.069510  0.4963142 1.204136  0.4578095 -0.1346262     0.6752165 
1 1 1 10 2  48  o 2.822731  0.2432070 8.785227       1.344499  8.830909       2.119342  8.754458       1.739304  2.801013  0.3783170 2.844448  0.3057366 -0.4343510E-01 0.4864140 
1 1 1 10 2  49  o 3.307537  0.2425877 12.12936       1.564654  15.51959       2.273489  9.078665       2.156641  3.785361  0.3003001 2.829712  0.3810708 0.9556489      0.4851753 
1 1 1 10 2  50  o 1.157256  0.3261637 0.2703518      1.351011  2.955553       1.946372  -2.226225      1.876765  1.515712  0.5257453 0.7988010 0.3861643 0.7169109      0.6523274 
1 1 1 10 2  51  o 2.165246  0.3240585 6.081756       1.465670  9.327765       2.061385  2.763030       2.084346  2.870267  0.3590929 1.460226  0.5395442 1.410041       0.6481171 
1 1 1 10 2  52  o 3.236762  0.3283021 13.21972       1.628132  12.48740       3.429685  13.43276       1.849860  2.948935  0.6018836 3.524589  0.2624221 -0.5756543     0.6566043 
1 1 1 10 2  53  o 3.070606  0.2452669 11.08399       1.465153  10.16051       2.269297  11.74412       1.918642  2.901191  0.3910975 3.240021  0.2960848 -0.3388302     0.4905338 
1 1 1 10 2  54  o 1.375904  0.3474880 2.701897       1.263549  1.772277       2.087966  3.239054       1.587162  1.219493  0.5104145 1.532315  0.4716658 -0.3128222     0.6949760 
1 1 1 10 3  -52 o 1.537576  0.4365450 3.820715       1.982022  3.174564       2.473927  4.978772       3.311958  1.440150  0.5730315 1.635003  0.6587268 -0.1948528     0.8730899 
1 1 1 10 3  -51 f 1.690874  0.4386896 4.622053       1.942708  4.642227       2.650665  4.598639       2.855572  1.706432  0.6116448 1.675317  0.6290348 0.3111470E-01  0.8773791 
1 1 1 10 3  -50 o 1.604220  0.4216040 3.309381       1.926731  1.262288       2.581318  5.884655       2.895239  1.256768  0.5474835 1.951672  0.6412967 -0.6949039     0.8432080 
1 1 1 10 3  -49 f 2.804211  0.3957998 10.35647       2.139963  9.624141       2.939197  11.18261       3.121778  2.690394  0.5642560 2.918027  0.5551981 -0.2276332     0.7915995 
1 1 1 10 3  -48 o 1.737414  0.4373725 4.274650       1.907036  4.463197       2.836779  4.119179       2.575959  1.758799  0.6325061 1.716029  0.6042475 0.4277050E-01  0.8747451 
1 1 1 10 3  -47 o 1.124216  0.3537643 -0.2431349E-01 1.674459  -1.638950      2.497705  1.293737       2.256679  0.9935713 0.4707225 1.254861  0.5282208 -0.2612897     0.7075287 
1 1 1 10 3  -46 o 1.563697  0.4020475 2.893426       1.854354  0.2169583      2.825902  4.917439       2.457438  1.220312  0.5496723 1.907081  0.5868809 -0.6867688     0.8040950 
1 1 1 10 3  -45 o 3.167290  0.2880700 11.26033       1.806990  9.352073       2.449798  13.53745       2.676114  2.855235  0.4290011 3.479345  0.3845716 -0.6241100     0.5761399 
1 1 1 10 3  -44 o 3.322494  0.3118889 12.34235       2.044809  15.06750       3.217254  10.49543       2.648585  3.618684  0.4445337 3.026304  0.4375939 0.5923793      0.6237777 
1 1 1 10 3  -43 o 1.652191  0.4450819 2.791201       1.932227  5.554223       3.497774  1.577716       2.318018  1.970068  0.7029889 1.334315  0.5460751 0.6357526      0.8901637 
1 1 1 10 3  -42 o 0.9244157 0.3160716 -2.822183      1.746441  -5.616803      3.163762  -1.597391      2.094468  0.9250306 0.4580449 0.9238007 0.4356603 0.1229942E-02  0.6321433 
1 1 1 10 3  -41 o 1.749810  0.4556513 3.790738       2.254272  1.576409       3.448995  5.442182       2.978539  1.481684  0.6391420 2.017936  0.6495920 -0.5362515     0.9113025 
1 1 1 10 3  -40 o 3.328663  0.4826070 14.02195       2.591402  13.86909       2.915741  14.59664       5.653547  3.552314  0.4104002 3.105012  0.8736187 0.4473019      0.9652140 
1 1 1 10 3  -39 o 1.532930  0.4465106 1.197847       2.207260  -0.4274109     2.778385  3.978690       3.634290  1.216312  0.5467158 1.849547  0.7061082 -0.6332351     0.8930212 
1 1 1 10 3  -38 o 1.617156  0.3866467 2.654815       1.570421  1.186875       2.118054  4.447089       2.340374  1.296831  0.5252696 1.937480  0.5675161 -0.6406488     0.7732934 
1 1 1 10 3  -37 o 1.449084  0.4020162 1.848715       1.697441  1.974589       2.291298  1.695605       2.527071  1.455386  0.5594602 1.442782  0.5774706 0.1260364E-01  0.8040324 
1 1 1 10 3  -36 o 5.736648  0.2027387 33.50538       2.302321  39.30406       3.577143  29.40453       3.008213  6.149003  0.2908718 5.324293  0.2824988 0.8247099      0.4054775 
1 1 1 10 3  -35 o 1.085250  0.3423362 -0.4646181     1.522689  0.3036786      2.205047  -1.164934      2.105235  1.180943  0.5102260 0.9895576 0.4565586 0.1913854      0.6846724 
1 1 1 10 3  -34 f 1.379479  0.4067385 0.8990991      1.783331  2.486109       3.082478  0.1006812      2.186378  1.608411  0.6397472 1.150548  0.5024624 0.4578630      0.8134771 
1 1 1 10 3  -33 o 1.610224  0.4235156 2.765310       1.786422  1.829564       3.269485  3.163570       2.132966  1.554688  0.6436730 1.665761  0.5505879 -0.1110725     0.8470312 
1 1 1 10 3  -32 o 1.785141  0.4211572 2.944024       1.720794  5.864427       3.087323  1.627869       2.072594  2.197632  0.6539664 1.372651  0.5308687 0.8249809      0.8423144 
1 1 1 10 3  -31 o 2.391597  0.3633381 6.539169       1.769054  9.645623       2.508153  3.463897       2.495533  3.014209  0.4160550 1.768985  0.5957823 1.245224       0.7266762 
1 1 1 10 3  -30 o 1.061323  0.3320405 -0.4328884     1.405622  0.1250208      1.933989  -1.057584      2.046476  1.118504  0.4805115 1.004142  0.4583799 0.1143620      0.6640809 
1 1 1 10 3  -29 o 4.636662  0.2128469 21.91298       1.960028  20.69814       2.595986  23.52374       2.989221  4.493252  0.2888761 4.780072  0.3126753 -0.2868199     0.4256938 
1 1 1 10 3  -28 o 3.975319  0.2300237 16.46711       1.808713  18.38080       2.493084  14.34059       2.628063  4.232655  0.2945060 3.717983  0.3534259 0.5146718      0.4600474 
1 1 1 10 3  -27 o 1.252398  0.3495149 0.6319736      1.378468  -0.7356145     1.860087  2.298046       2.053064  0.9873766 0.4452402 1.517420  0.5388913 -0.5300437     0.6990298 
1 1 1 10 3  -26 o 3.007709  0.2816277 9.673284       1.648526  8.724854       2.563993  10.34164       2.152387  2.859929  0.4482618 3.155489  0.3410544 -0.2955608     0.5632555 
1 1 1 10 3  -25 o 4.920268  0.2396265 24.89491       2.205942  24.29769       2.671935  26.17343       3.909445  4.862729  0.2747362 4.977807  0.3926875 -0.1150780     0.4792530 
1 1 1 10 3  -24 o 3.718574  0.5234696 17.23972       3.792446  21.82569       5.307411  12.45525       5.421052  4.374317  0.6066560 3.062830  0.8532587 1.311486       1.046939  
1 1 1 10 3  -23 o 1.218733  0.3705047 -0.2903355E-01 1.738374  1.442620       2.113289  -3.108743      3.057110  1.354793  0.5325980 1.082673  0.5152032 0.2721195      0.7410095 
1 1 1 10 3  -22 o 2.185805  0.4699232 5.679905       2.384002  7.679258       3.199353  3.183800       3.574775  2.560419  0.6292488 1.811191  0.6981097 0.7492280      0.9398464 
1 1 1 10 3  -21 o 1.932331  0.5513441 3.126988       3.316555  4.308769       4.698045  1.952953       4.682626  2.058884  0.7984257 1.805779  0.7605509 0.2531048      1.102688  
1 1 1 10 3  -20 o 7.889166  0.3271574 65.87149       5.144884  71.92635       7.290555  59.86486       7.261462  8.270494  0.4407569 7.507839  0.4835920 0.7626543      0.6543148 
1 1 1 10 3  -19 f 2.288141  0.7761801 5.863974       4.235881  0.000000       0.000000  5.863974       4.235881  ?         ?         2.288141  0.7761801 ?              ?         
1 1 1 10 3  -18 o 1.871257  0.5116313 0.1468185      2.347087  7.929387       5.517871  -1.572349      2.593399  2.625837  0.8859067 1.116677  0.5120894 1.509160       1.023263  
1 1 1 10 3  -17 o 1.497448  0.4181401 1.079283       2.100609  -5.914166      4.410213  3.131429       2.389011  1.245703  0.5996442 1.749194  0.5829161 -0.5034918     0.8362801 
1 1 1 10 3  -16 o 4.212965  0.3960274 18.20479       3.336899  18.20479       3.336899  0.000000       0.000000  4.212965  0.3960274 ?         ?         ?              ?         
1 1 1 10 3  -15 o 3.767254  0.4298025 14.60196       3.238350  14.60196       3.238350  0.000000       0.000000  3.767254  0.4298025 ?         ?         ?              ?         
1 1 1 10 3  -14 o 1.810001  0.6123057 3.293682       2.635989  3.293682       2.635989  0.000000       0.000000  1.810001  0.6123057 ?         ?         ?              ?         
1 1 1 10 3  -13 o 5.051363  0.2445310 26.09011       2.455189  24.68398       3.617213  27.29133       3.343269  4.918790  0.3676933 5.183935  0.3224644 -0.2651448     0.4890620 
1 1 1 10 3  -12 o 5.641708  0.2321181 32.43779       2.610708  30.45996       3.763213  34.27287       3.624868  5.471061  0.3439199 5.812356  0.3118243 -0.3412957     0.4642362 
1 1 1 10 3  -11 o 6.925168  0.2243136 48.68800       3.106175  48.17297       4.422659  49.18934       4.363528  6.887775  0.3210513 6.962561  0.3133566 -0.7478523E-01 0.4486271 
1 1 1 10 3  -10 o 3.618723  0.3781128 13.37957       2.736571  13.37957       2.736571  0.000000       0.000000  3.618723  0.3781128 ?         ?         ?              ?         
1 1 1 10 3  -9  o 5.483355  0.3186611 30.54166       3.494664  0.000000       0.000000  30.54166       3.494664  ?         ?         5.483355  0.3186611 ?              ?         
1 1 1 10 3  -8  o 5.237686  0.3182097 27.87311       3.333365  0.000000       0.000000  27.87311       3.333365  ?         ?         5.237686  0.3182097 ?              ?         
1 1 1 10 3  -7  o 3.527100  0.3475859 12.68358       2.451940  0.000000       0.000000  12.68358       2.451940  ?         ?         3.527100  0.3475859 ?              ?         
1 1 1 10 3  -6  o 1.901729  0.4690683 3.890637       1.772964  0.000000       0.000000  3.890637       1.772964  ?         ?         1.901729  0.4690683 ?              ?         
1 1 1 10 3  -5  o 4.316541  0.2418911 19.08464       2.074023  18.14805       3.071240  19.86984       2.812087  4.213095  0.3644874 4.419986  0.3181104 -0.2068911     0.4837823 
1 1 1 10 3  -4  o 6.213425  0.2204871 39.35215       2.732756  36.91919       3.918030  41.65700       3.813490  6.021395  0.3253424 6.405455  0.2976752 -0.3840604     0.4409741 
1 1 1 10 3  -3  o 3.651706  0.2380642 13.62404       1.734429  13.14455       2.513599  14.05982       2.396309  3.587325  0.3503445 3.716087  0.3224237 -0.1287618     0.4761285 
1 1 1 10 3  -2  o 1.418150  0.3051372 1.753270       1.050754  3.537278       1.583064  0.3483607      1.404832  1.814981  0.4405535 1.021318  0.4223121 0.7936629      0.6102744 
1 1 1 10 3  -1  o 6.889936  0.3015137 48.23571       4.154821  0.000000       0.000000  48.23571       4.154821  ?         ?         6.889936  0.3015137 ?              ?         
1 1 1 10 3  0   o 5.241333  0.3015135 27.91508       3.160666  0.000000       0.000000  27.91508       3.160666  ?         ?         5.241333  0.3015135 ?              ?         
1 1 1 10 3  1   o 5.376637  0.3119411 29.40652       3.354388  0.000000       0.000000  29.40652       3.354388  ?         ?         5.376637  0.3119411 ?              ?         
1 1 1 10 3  2   o 1.449709  0.5010440 2.025493       1.767007  0.000000       0.000000  2.025493       1.767007  ?         ?         1.449709  0.5010440 ?              ?         
1 1 1 10 3  3   o 2.319860  0.7104185 5.946331       3.605938  5.946331       3.605938  0.000000       0.000000  2.319860  0.7104185 ?         ?         ?              ?         
1 1 1 10 3  4   o 3.944363  0.5321238 16.31791       4.197779  16.31791       4.197779  0.000000       0.000000  3.944363  0.5321238 ?         ?         ?              ?         
1 1 1 10 3  5   o 6.811233  0.2850508 47.38778       3.870202  51.13889       5.767814  44.31571       5.219721  7.052348  0.4089286 6.570118  0.3972319 0.4822302      0.5701016 
1 1 1 10 3  6   o 1.828623  0.6190897 3.389218       2.694744  0.000000       0.000000  3.389218       2.694744  ?         ?         1.828623  0.6190897 ?              ?         
1 1 1 10 3  7   o 1.697053  0.4531843 1.825856       2.110740  4.219911       3.474528  0.4255823      2.657267  2.035970  0.7026552 1.358136  0.5725206 0.6778344      0.9063686 
1 1 1 10 3  8   o 5.619139  0.2655241 32.96208       2.900186  35.97502       3.800646  28.76209       4.487315  5.950069  0.3193783 5.288208  0.4242755 0.6618605      0.5310482 
1 1 1 10 3  9   o 1.358639  0.5630900 0.6707495      2.505842  0.6707495      2.505842  0.000000       0.000000  1.358639  0.5630900 ?         ?         ?              ?         
1 1 1 10 3  10  o 1.434996  0.4262784 0.2012130E-01  2.153925  -1.720634      2.949234  2.009990       3.153207  1.201351  0.5491288 1.668642  0.6521586 -0.4672909     0.8525569 
1 1 1 10 3  11  o 3.666496  0.3080363 13.85338       2.252961  12.84106       3.204940  14.84233       3.167721  3.529434  0.4540303 3.803557  0.4164156 -0.2741227     0.6160726 
1 1 1 10 3  12  f 4.179282  0.3947875 17.87196       3.299856  0.000000       0.000000  17.87196       3.299856  ?         ?         4.179282  0.3947875 ?              ?         
1 1 1 10 3  13  o 2.354822  0.4727716 6.015499       2.294618  5.717778       2.953870  6.468548       3.643838  2.286646  0.6270922 2.422997  0.7076774 -0.1363511     0.9455432 
1 1 1 10 3  14  o 1.090090  0.3561490 -1.896796      1.820925  -1.877566      2.544822  -1.916970      2.606643  1.083545  0.5006384 1.096635  0.5066850 -0.1308954E-01 0.7122980 
1 1 1 10 3  15  o 4.239025  0.2778512 18.48122       2.343771  20.24953       3.281435  16.63959       3.348777  4.452953  0.3684561 4.025097  0.4159871 0.4278555      0.5557024 
1 1 1 10 3  16  o 5.207985  0.2140719 27.52044       2.131068  27.56159       3.583650  27.49793       2.650668  5.199614  0.3446074 5.216357  0.2540727 -0.1674271E-01 0.4281439 
1 1 1 10 3  17  f 1.688936  0.3619927 3.199449       1.278176  1.574190       2.709754  3.664544       1.449571  1.523853  0.6018068 1.854019  0.4024718 -0.3301661     0.7239855 
1 1 1 10 3  18  f 1.991103  0.5150215 2.821916       2.492780  1.335371       2.919724  6.819315       4.787860  1.520366  0.6163985 2.461840  0.8252524 -0.9414748     1.030043  
1 1 1 10 3  19  o 3.790541  0.3158957 15.13830       2.357746  18.20567       3.352601  12.13681       3.316405  4.189883  0.4000828 3.391199  0.4889724 0.7986846      0.6317914 
1 1 1 10 3  20  o 2.644011  0.3515770 7.989290       1.641749  6.523916       2.959620  8.640620       1.973162  2.392784  0.6150677 2.895236  0.3407601 -0.5024521     0.7031541 
1 1 1 10 3  21  o 2.803409  0.4018705 8.842880       2.212372  6.191941       3.079847  11.66920       3.180093  2.305897  0.6434026 3.300921  0.4816977 -0.9950240     0.8037410 
1 1 1 10 3  22  f 1.770992  0.4747693 3.021227       2.222218  2.796119       2.734220  3.459275       3.814161  1.673019  0.6180000 1.868966  0.7209020 -0.1959469     0.9495386 
1 1 1 10 3  23  o 1.494395  0.5270869 2.295410       1.960872  0.000000       0.000000  2.295410       1.960872  ?         ?         1.494395  0.5270869 ?              ?         
1 1 1 10 3  24  o 6.747529  0.2089608 47.41535       2.734937  45.41833       4.383522  48.68821       3.499627  6.601715  0.3319988 6.893342  0.2538411 -0.2916279     0.4179216 
1 1 1 10 3  25  o 5.793377  0.1831684 34.51672       2.109466  35.82547       2.866240  32.97011       3.115835  5.922474  0.2419800 5.664280  0.2750424 0.2581935      0.3663368 
1 1 1 10 3  26  o 1.541132  0.3530689 2.509176       1.251750  3.072631       1.829711  2.013453       1.716218  1.668076  0.5050582 1.414188  0.4935048 0.2538881      0.7061379 
1 1 1 10 3  27  o 3.714960  0.3209898 16.31056       2.042690  20.06213       2.595722  10.20819       3.310556  4.420424  0.2936055 3.009496  0.5709059 1.410928       0.6419796 
1 1 1 10 3  28  o 5.901583  0.1862613 35.28285       2.178847  37.51702       3.349846  33.64457       2.868547  6.056132  0.2765664 5.747033  0.2495677 0.3090987      0.3725225 
1 1 1 10 3  29  o 4.119600  0.3115743 16.60274       2.089428  20.46831       4.742651  15.67176       2.327476  4.332443  0.5473414 3.906757  0.2978783 0.4256856      0.6231486 
1 1 1 10 3  30  o 1.402853  0.4128774 1.345491       1.545103  -2.688765      4.710737  1.831822       1.635585  1.440564  0.6709145 1.365142  0.4813988 0.7542205E-01  0.8257549 
1 1 1 10 3  31  o 1.941542  0.4061570 3.917365       1.510568  5.321756       3.060854  3.465191       1.736806  2.123033  0.6552560 1.760051  0.4800974 0.3629811      0.8123139 
1 1 1 10 3  32  o 1.399550  0.3894594 1.372796       1.484968  2.590183       2.736672  0.8647767      1.767862  1.617060  0.6138381 1.182040  0.4794970 0.4350204      0.7789189 
1 1 1 10 3  33  o 4.447798  0.1900505 20.47525       1.684750  20.12947       2.474410  20.77408       2.300300  4.406103  0.2807935 4.489492  0.2561871 -0.8338881E-01 0.3801011 
1 1 1 10 3  34  f 1.974780  0.4024366 5.256430       1.719417  1.791907       3.835860  6.127581       1.923480  1.605663  0.6828889 2.343898  0.4260088 -0.7382349     0.8048732 
1 1 1 10 3  35  o 2.262715  0.3422053 5.592878       1.576430  9.221400       2.427890  2.948121       2.072798  2.913642  0.4166417 1.611788  0.5429801 1.301854       0.6844105 
1 1 1 10 3  36  o 3.829376  0.2609878 15.72097       1.970124  14.67830       2.981535  16.52905       2.624789  3.693307  0.4036403 3.965445  0.3309578 -0.2721376     0.5219756 
1 1 1 10 3  37  o 3.304828  0.5059837 12.55373       2.996030  10.81452       3.523873  17.08998       5.691061  3.014670  0.6054795 3.594985  0.8108467 -0.5803158     1.011967  
1 1 1 10 3  38  o 1.429504  0.4588709 -0.5183305     1.869255  -1.043108      1.998962  3.136252       5.275165  0.9771199 0.4486417 1.881889  0.8006063 -0.9047688     0.9177417 
1 1 1 10 3  39  f 1.952387  0.4241040 4.272643       1.702177  3.599375       2.033764  5.847355       3.110333  1.752252  0.5329089 2.152523  0.6598977 -0.4002713     0.8482081 
1 1 1 10 3  40  f 2.862287  0.4004945 13.02104       2.053433  15.86526       2.358060  4.096807       4.176944  3.879123  0.3039424 1.845450  0.7410818 2.033673       0.8009890 
1 1 1 10 3  41  o 5.575183  0.1883696 32.57803       2.095597  32.76016       2.874987  32.37158       3.060992  5.600933  0.2566526 5.549434  0.2757932 0.5149841E-01  0.3767392 
1 1 1 10 3  42  o 1.089719  0.3574172 -1.583146      1.707419  -2.735554      2.061992  0.9305237      3.045354  0.8277051 0.4012555 1.351733  0.5915929 -0.5240277     0.7148343 
1 1 1 10 3  43  o 0.9870046 0.3124718 -1.155718      1.418133  -3.748705      2.081028  1.092436       1.937719  0.7686718 0.3789120 1.205337  0.4969711 -0.4366656     0.6249437 
1 1 1 10 3  44  o 4.959393  0.2307710 26.43824       2.131379  26.99147       3.765199  26.17737       2.585511  4.928457  0.3819856 4.990328  0.2590522 -0.6187153E-01 0.4615420 
1 1 1 10 3  45  o 1.844695  0.3692080 4.853288       1.736358  0.4454090      3.163329  6.754036       2.077265  1.301475  0.5843036 2.387915  0.4514948 -1.086440      0.7384160 
1 1 1 10 3  46  o 1.051983  0.3541053 -3.030833      2.149792  0.1662063      2.988118  -6.461211      3.095243  1.239320  0.5610786 0.8646469 0.4321492 0.3746728      0.7082105 
1 1 1 10 3  47  o 1.713324  0.3820935 3.854501       1.463966  3.715144       2.057345  3.997442       2.083626  1.683582  0.5396556 1.743066  0.5410671 -0.5948460E-01 0.7641870 
1 1 1 10 3  48  o 1.299151  0.3872503 0.3822863      1.625042  -1.069902      1.916195  4.101718       3.066666  0.9074532 0.4243782 1.690849  0.6478845 -0.7833953     0.7745005 
1 1 1 10 3  49  o 2.158999  0.3626235 6.013071       1.542889  5.818006       2.173148  6.211337       2.190908  2.117431  0.5175261 2.200567  0.5080845 -0.8313608E-01 0.7252470 
1 1 1 10 3  50  o 1.758454  0.3505541 3.846707       1.492952  1.255850       2.027649  6.914391       2.206360  1.192883  0.5013397 2.324026  0.4901135 -1.131143      0.7011082 
1 1 1 10 3  51  o 1.733117  0.3936009 4.390893       1.542388  4.069474       2.086914  4.777810       2.289693  1.675949  0.5441625 1.790284  0.5688356 -0.1143346     0.7872018 
1 1 1 10 3  52  o 1.085885  0.3244228 -0.5830404     1.431140  -3.611632      1.912982  3.266583       2.156749  0.6981343 0.3474578 1.473635  0.5479724 -0.7755008     0.6488456 
1 1 1 10 4  -51 o 2.379565  0.4376362 8.994321       2.131283  7.231495       2.893277  11.08574       3.151421  2.065179  0.6370112 2.693950  0.6002653 -0.6287706     0.8752723 
1 1 1 10 4  -50 o 0.9317620 0.3202328 -2.218839      1.866403  -1.486306      2.340362  -3.498659      3.093455  0.9252682 0.4431459 0.9382558 0.4624044 -0.1298761E-01 0.6404656 
1 1 1 10 4  -49 o 1.929172  0.4311115 5.749028       1.889444  4.878431       2.689557  6.597354       2.654934  1.761199  0.6176165 2.097145  0.6016465 -0.3359458     0.8622230 
1 1 1 10 4  -48 o 2.251124  0.4515965 7.664499       2.214148  5.678101       3.145171  9.616181       3.117567  1.892006  0.6675206 2.610243  0.6084191 -0.7182362     0.9031930 
1 1 1 10 4  -47 o 2.383776  0.3703769 7.522064       1.824811  4.316667       2.578186  10.73986       2.583166  1.744804  0.6050963 3.022748  0.4272877 -1.277944      0.7407539 
1 1 1 10 4  -46 o 2.294361  0.4004962 7.138610       1.861758  8.572157       2.586489  5.597291       2.681953  2.603092  0.5150483 1.985630  0.6134444 0.6174617      0.8009924 
1 1 1 10 4  -45 o 1.772235  0.4462367 4.462124       1.996441  4.133227       3.091547  4.697396       2.614757  1.710541  0.6516794 1.833929  0.6097726 -0.1233884     0.8924733 
1 1 1 10 4  -44 o 1.879514  0.4428790 5.240523       2.146635  2.468470       3.851103  6.490038       2.585563  1.546480  0.6712128 2.212548  0.5779623 -0.6660683     0.8857579 
1 1 1 10 4  -43 o 1.533565  0.3468271 1.400476       1.791374  -4.668756      2.698553  6.182086       2.395252  0.8648564 0.4272927 2.202274  0.5464222 -1.337417      0.6936543 
1 1 1 10 4  -42 o 1.779652  0.3758531 3.914650       1.863675  -0.6422486     2.932323  7.002784       2.413934  1.177499  0.5416545 2.381805  0.5212224 -1.204306      0.7517062 
1 1 1 10 4  -41 o 1.294899  0.3904622 0.5306217      1.844447  -1.131950      2.449503  2.707634       2.802968  1.045412  0.4858497 1.544385  0.6113860 -0.4989730     0.7809243 
1 1 1 10 4  -40 o 4.821151  0.2971278 27.08430       2.721343  30.89914       3.554110  21.67833       4.230869  5.348809  0.3322338 4.293492  0.4927073 1.055317       0.5942556 
1 1 1 10 4  -39 o 1.275116  0.4024694 -0.2256802E-01 2.181753  1.579982       2.573081  -4.122225      4.115488  1.380059  0.5711683 1.170174  0.5671801 0.2098850      0.8049388 
1 1 1 10 4  -38 o 1.396540  0.4146098 0.8062412      1.906107  -0.4332969     2.352908  3.172876       3.251176  1.111357  0.5009896 1.681723  0.6607682 -0.5703665     0.8292196 
1 1 1 10 4  -37 o 1.829007  0.4530517 4.034760       2.121481  2.569954       3.292492  5.074635       2.774120  1.633949  0.6573206 2.024065  0.6236610 -0.3901165     0.9061034 
1 1 1 10 4  -36 o 4.756392  0.2276934 23.88391       2.134698  22.59918       3.250051  24.85869       2.830987  4.621948  0.3515889 4.890837  0.2894174 -0.2688894     0.4553868 
1 1 1 10 4  -35 o 3.151726  0.2966277 10.69291       1.863420  11.07873       2.768485  10.37334       2.519609  3.195898  0.4331309 3.107555  0.4054006 0.8834267E-01  0.5932555 
1 1 1 10 4  -34 o 1.670696  0.4280527 3.002732       1.866615  3.821373       2.657277  2.205288       2.622649  1.809963  0.6147609 1.531429  0.5958066 0.2785343      0.8561054 
1 1 1 10 4  -33 o 6.668784  0.2154978 45.53876       2.834794  52.19457       4.482982  41.10412       3.659279  7.054088  0.3177577 6.283480  0.2911825 0.7706084      0.4309956 
1 1 1 10 4  -32 o 3.992209  0.2589366 17.09931       2.011026  16.57325       3.201167  17.44227       2.584738  3.909733  0.4093843 4.074684  0.3171703 -0.1649508     0.5178731 
1 1 1 10 4  -31 o 1.792683  0.3757575 4.026384       1.665264  0.6044967      2.934072  5.652459       2.022592  1.357108  0.5874441 2.228258  0.4687050 -0.8711504     0.7515151 
1 1 1 10 4  -30 o 1.250949  0.3878868 -0.9090996     1.896219  -2.748543      2.420684  2.012189       3.050579  0.9446809 0.4519798 1.557217  0.6305069 -0.6125360     0.7757736 
1 1 1 10 4  -29 o 3.320885  0.4794185 13.13010       2.563857  13.10312       2.882039  13.23242       5.613337  3.505169  0.4111127 3.136601  0.8662302 0.3685679      0.9588370 
1 1 1 10 4  -28 o 3.453281  0.3092946 12.45957       1.970223  12.06735       2.356579  13.37035       3.591041  3.404548  0.3460928 3.502014  0.5127109 -0.9746599E-01 0.6185892 
1 1 1 10 4  -27 o 1.985732  0.4809946 4.446291       2.531382  6.350646       3.112044  0.7224053      4.351810  2.329232  0.6456386 1.642233  0.7131436 0.6869990      0.9619891 
1 1 1 10 4  -26 o 1.486033  0.6148488 1.212311       2.980434  1.212311       2.980434  0.000000       0.000000  1.486033  0.6148488 ?         ?         ?              ?         
1 1 1 10 4  -25 o 7.302754  0.3203210 56.65523       4.667293  52.19941       6.580200  61.16660       6.621086  6.997157  0.4702053 7.608351  0.4351196 -0.6111946     0.6406420 
1 1 1 10 4  -24 o 3.626182  0.4238255 14.93088       2.850289  15.46751       3.587917  14.01287       4.692779  3.805053  0.4714674 3.447311  0.7044364 0.3577418      0.8476509 
1 1 1 10 4  -23 o 2.572194  0.4612705 9.016316       2.431479  3.299759       5.176641  10.63451       2.754203  1.978260  0.8135737 3.166129  0.4349480 -1.187869      0.9225410 
1 1 1 10 4  -22 o 2.583929  0.4943274 7.432281       2.461534  0.000000       0.000000  7.432281       2.461534  ?         ?         2.583929  0.4943274 ?              ?         
1 1 1 10 4  -21 o 6.377509  0.2672223 42.46111       3.192905  41.72751       3.880839  43.99797       5.617121  6.349232  0.3056148 6.405787  0.4384412 -0.5655432E-01 0.5344447 
1 1 1 10 4  -20 o 8.631666  0.1828456 76.20520       3.082662  77.35006       4.931028  75.47073       3.949600  8.662016  0.2846352 8.601315  0.2295928 0.6070042E-01  0.3656912 
1 1 1 10 4  -19 o 1.613189  0.4483555 2.273104       2.088143  2.405172       3.291965  2.184191       2.701089  1.664567  0.6614297 1.561811  0.6054763 0.1027557      0.8967111 
1 1 1 10 4  -18 o 0.9283155 0.3173153 -3.505369      1.739305  -2.850199      2.708851  -3.964946      2.268751  1.022470  0.4860922 0.8341610 0.4080076 0.1883090      0.6346305 
1 1 1 10 4  -17 o 5.236328  0.2387609 28.26481       2.491079  25.09430       3.405660  31.91293       3.653184  4.917356  0.3462898 5.555300  0.3288017 -0.6379433     0.4775219 
1 1 1 10 4  -16 f 4.720984  0.2544789 23.11882       2.397430  21.23326       3.366933  25.05807       3.414526  4.519656  0.3724767 4.922312  0.3468417 -0.4026556     0.5089577 
1 1 1 10 4  -15 o 2.785969  0.5133430 8.501712       2.754927  8.501712       2.754927  0.000000       0.000000  2.785969  0.5133430 ?         ?         ?              ?         
1 1 1 10 4  -14 o 1.069420  0.4923615 -1.570920      2.430002  -1.570920      2.430002  0.000000       0.000000  1.069420  0.4923615 ?         ?         ?              ?         
1 1 1 10 4  -13 o 5.921565  0.3706054 36.07462       4.389128  36.07462       4.389128  0.000000       0.000000  5.921565  0.3706054 ?         ?         ?              ?         
1 1 1 10 4  -12 o 4.762843  0.2514355 23.17060       2.389681  24.03315       3.522514  22.43515       3.252634  4.842185  0.3637318 4.683500  0.3472439 0.1586852      0.5028709 
1 1 1 10 4  -11 o 2.325819  0.3803575 5.989926       1.733678  5.022173       2.615454  6.748399       2.315448  2.141252  0.5912589 2.510387  0.4786442 -0.3691349     0.7607151 
1 1 1 10 4  -10 f 1.183826  0.3591231 0.7350281E-01  1.503291  -1.594557      2.731023  0.7986251      1.800633  1.155426  0.5282485 1.212226  0.4866529 -0.5680013E-01 0.7182462 
1 1 1 10 4  -9  o 1.920993  0.3451057 3.881470       1.470618  1.397902       2.066138  6.431669       2.093670  1.378241  0.5308754 2.463745  0.4410932 -1.085503      0.6902115 
1 1 1 10 4  -8  o 8.161200  0.2273209 67.73457       3.705785  66.63637       5.349877  68.74753       5.138080  8.093852  0.3304902 8.228547  0.3122106 -0.1346951     0.4546419 
1 1 1 10 4  -7  o 2.644842  0.4138426 7.179775       2.189096  0.000000       0.000000  7.179775       2.189096  ?         ?         2.644842  0.4138426 ?              ?         
1 1 1 10 4  -6  o 1.845631  0.4968291 3.655037       1.874530  0.000000       0.000000  3.655037       1.874530  ?         ?         1.845631  0.4968291 ?              ?         
1 1 1 10 4  -5  f 3.068594  0.4327004 9.682986       2.655564  0.000000       0.000000  9.682986       2.655564  ?         ?         3.068594  0.4327004 ?              ?         
1 1 1 10 4  -4  o 1.000265  0.3140491 -0.7186204     1.301335  0.3511748      1.579097  -2.982998      2.297381  1.076537  0.4466528 0.9239926 0.4415978 0.1525440      0.6280982 
1 1 1 10 4  -3  o 1.350315  0.3413658 1.527750       1.249534  2.502761       1.637158  0.1672635      1.933895  1.553203  0.4791931 1.147427  0.4863091 0.4057759      0.6827316 
1 1 1 10 4  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 4  -1  o 4.949109  0.3284509 24.88831       3.251078  0.000000       0.000000  24.88831       3.251078  ?         ?         4.949109  0.3284509 ?              ?         
1 1 1 10 4  0   o 5.416750  0.2288215 29.81499       2.477439  29.23483       3.542847  30.37017       3.465684  5.363419  0.3302788 5.470082  0.3167854 -0.1066628     0.4576429 
1 1 1 10 4  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 4  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 4  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 4  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 4  5   o 5.920230  0.3208050 35.59482       3.798479  0.000000       0.000000  35.59482       3.798479  ?         ?         5.920230  0.3208050 ?              ?         
1 1 1 10 4  6   o 1.656892  0.3937045 2.944020       1.410697  -0.4520621     3.825202  3.478617       1.517674  1.508549  0.6615535 1.805236  0.4270360 -0.2966870     0.7874089 
1 1 1 10 4  7   o 3.394612  0.6185612 12.51535       4.044821  12.51535       4.044821  0.000000       0.000000  3.394612  0.6185612 ?         ?         ?              ?         
1 1 1 10 4  8   o 3.195449  0.4344003 10.84618       2.604477  12.30815       4.298212  9.997940       3.273983  3.344137  0.6660493 3.046762  0.5578467 0.2973747      0.8688006 
1 1 1 10 4  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 4  10  o 1.576918  0.6152811 1.803256       2.803102  1.803256       2.803102  0.000000       0.000000  1.576918  0.6152811 ?         ?         ?              ?         
1 1 1 10 4  11  o 2.094285  0.4834353 4.644328       2.401934  6.038061       3.276011  3.024157       3.532125  2.333363  0.6680064 1.855208  0.6990037 0.4781553      0.9668705 
1 1 1 10 4  12  o 1.891487  0.5087729 3.144510       2.621544  3.342622       3.332913  2.823078       4.245339  1.873946  0.6838684 1.909028  0.7534742 -0.3508198E-01 1.017546  
1 1 1 10 4  13  o 7.811642  0.2119230 62.25576       3.303782  60.64999       4.793939  63.70822       4.559385  7.710088  0.3108874 7.913196  0.2880875 -0.2031074     0.4238459 
1 1 1 10 4  14  o 1.724688  0.4715831 -0.5070965     2.273689  6.830256       4.633905  -2.833702      2.609389  2.436893  0.8118284 1.012483  0.4801013 1.424410       0.9431663 
1 1 1 10 4  15  o 2.564589  0.5117285 7.748373       2.745303  7.142242       4.031610  8.272420       3.748698  2.464735  0.7504719 2.664443  0.6958852 -0.1997080     1.023457  
1 1 1 10 4  16  o 4.597174  0.2611583 22.10392       2.382644  20.04724       3.472063  23.93448       3.275645  4.380657  0.3962948 4.813691  0.3402426 -0.4330339     0.5223165 
1 1 1 10 4  17  o 6.108260  0.2657043 38.16221       3.193183  34.73212       4.096302  43.47486       5.097944  5.780136  0.3543430 6.436385  0.3960254 -0.6562495     0.5314086 
1 1 1 10 4  18  o 1.514809  0.3851413 2.358627       1.529595  -0.2818499     3.170529  3.159632       1.746257  1.343017  0.5950519 1.686602  0.4891305 -0.3435850     0.7702826 
1 1 1 10 4  19  o 2.059902  0.4858325 4.689151       2.313523  3.503964       2.933517  6.639142       3.762804  1.795989  0.6434832 2.323815  0.7280536 -0.5278264     0.9716649 
1 1 1 10 4  20  o 6.597986  0.2182104 45.52354       2.830729  42.52450       4.331446  47.75935       3.739893  6.382378  0.3393286 6.813595  0.2744435 -0.4312172     0.4364208 
1 1 1 10 4  21  o 3.691807  0.2767846 14.49407       2.024934  12.42313       2.875154  16.53231       2.852360  3.412713  0.4212417 3.970901  0.3591578 -0.5581877     0.5535693 
1 1 1 10 4  22  o 1.293460  0.3526300 1.363803       1.291476  1.201406       1.875534  1.510237       1.780978  1.272887  0.5013151 1.314033  0.4960594 -0.4114628E-01 0.7052601 
1 1 1 10 4  23  o 1.237625  0.3401021 1.142394       1.199722  0.9272665      1.594049  1.423462       1.822044  1.166440  0.4612836 1.308809  0.4998953 -0.1423684     0.6802043 
1 1 1 10 4  24  o 5.998898  0.2128378 37.89511       2.375252  39.70023       2.916461  34.33910       4.093410  6.248736  0.2333640 5.749059  0.3560069 0.4996772      0.4256756 
1 1 1 10 4  25  o 4.187596  0.2725437 18.75848       2.165034  19.94901       2.725480  16.72245       3.564214  4.403783  0.3094476 3.971409  0.4487343 0.4323740      0.5450874 
1 1 1 10 4  26  o 1.320221  0.3564267 0.9371685      1.451955  2.754196       2.051517  -0.8864521     2.055236  1.613370  0.5402019 1.027072  0.4651255 0.5862978      0.7128533 
1 1 1 10 4  27  o 2.881914  0.4107434 7.260614       1.840320  13.76956       4.559040  5.993558       2.011482  3.420780  0.6901778 2.343048  0.4455280 1.077733       0.8214868 
1 1 1 10 4  28  o 2.877503  0.4364396 5.800686       1.889705  17.81951       5.227243  3.993803       2.026781  3.874295  0.7003848 1.880711  0.5209407 1.993584       0.8728791 
1 1 1 10 4  29  o 3.795348  0.3767530 15.70690       2.300229  16.86732       4.864801  15.37276       2.610476  3.756307  0.6722328 3.834390  0.3404031 -0.7808280E-01 0.7535059 
1 1 1 10 4  30  o 1.823611  0.4164238 4.147303       1.616413  0.9020345      4.402271  4.653004       1.737796  1.609133  0.7075829 2.038088  0.4392740 -0.4289556     0.8328477 
1 1 1 10 4  31  o 2.514186  0.3226554 7.136046       1.536541  6.645960       2.441480  7.457468       1.977217  2.386272  0.5257556 2.642101  0.3741751 -0.2558286     0.6453108 
1 1 1 10 4  32  o 3.683733  0.2335961 14.24665       1.716957  15.46197       2.530846  13.21036       2.337008  3.828496  0.3305274 3.538969  0.3301821 0.2895272      0.4671922 
1 1 1 10 4  33  o 3.738966  0.2321259 14.83017       1.715793  13.66110       2.558495  15.78567       2.313026  3.587225  0.3566120 3.890707  0.2972501 -0.3034818     0.4642518 
1 1 1 10 4  34  o 1.739690  0.4335251 3.556360       2.110888  5.035089       2.362635  -2.294319      4.699542  2.063298  0.5587649 1.416082  0.6629916 0.6472157      0.8670502 
1 1 1 10 4  35  o 3.715379  0.2413528 14.43722       1.787651  13.15256       2.421684  15.97549       2.649948  3.534221  0.3426051 3.896537  0.3400388 -0.3623164     0.4827055 
1 1 1 10 4  36  o 7.015952  0.2308163 50.45181       3.238791  50.45181       3.238791  0.000000       0.000000  7.015952  0.2308163 ?         ?         ?              ?         
1 1 1 10 4  37  o 1.955348  0.4568485 5.080823       2.146902  5.990074       2.388706  1.259533       4.896951  2.247298  0.5385083 1.663397  0.7381402 0.5839015      0.9136970 
1 1 1 10 4  38  o 1.207167  0.3775512 0.1269907      1.658165  -0.9171434E-01 1.983143  0.6351537      3.022916  1.066291  0.4716182 1.348042  0.5897083 -0.2817516     0.7551023 
1 1 1 10 4  39  o 2.881877  0.3572137 9.500154       1.896789  8.855983       2.309369  10.83566       3.325184  2.820638  0.4093700 2.943115  0.5855106 -0.1224775     0.7144274 
1 1 1 10 4  40  o 2.309326  0.3397969 6.292485       1.548937  7.822570       2.257691  4.931832       2.129023  2.626548  0.4297830 1.992103  0.5264356 0.6344446      0.6795939 
1 1 1 10 4  41  o 1.809736  0.3693325 4.151100       1.472887  2.840861       2.185201  5.241947       1.993876  1.538242  0.5548994 2.081228  0.4875577 -0.5429860     0.7386649 
1 1 1 10 4  42  o 1.299218  0.3924893 1.012920       1.867069  -0.6124157     3.013079  2.025998       2.378812  1.193713  0.5490943 1.404722  0.5609696 -0.2110085     0.7849786 
1 1 1 10 4  43  o 1.363004  0.3517383 1.829220       1.569898  -3.088471      3.032170  3.630259       1.834993  1.017615  0.4916798 1.708394  0.5031206 -0.6907796     0.7034767 
1 1 1 10 4  44  f 1.464153  0.3957083 2.485418       1.649998  1.626429       2.349786  3.320925       2.317449  1.323850  0.5466940 1.604456  0.5722462 -0.2806060     0.7914165 
1 1 1 10 4  45  o 1.359714  0.3872221 1.937444       1.618455  1.539814       2.219139  2.389276       2.365553  1.287724  0.5314872 1.431702  0.5632806 -0.1439780     0.7744441 
1 1 1 10 4  46  o 1.187355  0.3756207 0.9249707E-01  1.805561  1.668921       2.861688  -0.9501089     2.327265  1.362881  0.5849726 1.011829  0.4713497 0.3510526      0.7512413 
1 1 1 10 4  47  o 1.480147  0.3977831 2.804513       1.714984  3.649539       2.114518  1.180109       2.931727  1.651445  0.5483144 1.308848  0.5764347 0.3425970      0.7955663 
1 1 1 10 4  48  o 4.642324  0.2157631 23.78529       1.985937  21.15667       2.866255  26.21235       2.754177  4.361243  0.3286052 4.923406  0.2797024 -0.5621624     0.4315262 
1 1 1 10 4  49  o 1.631082  0.4163179 4.001019       1.737133  3.992856       2.612749  4.007485       2.325601  1.616412  0.6027181 1.645753  0.5744679 -0.2934122E-01 0.8326358 
1 1 1 10 4  50  o 1.174411  0.3777057 0.8204491      1.929345  1.124473       2.462889  0.3375335      3.104035  1.178639  0.5232306 1.170184  0.5448634 0.8455276E-02  0.7554114 
1 1 1 10 4  51  o 1.436221  0.4253718 3.291300       2.046364  3.451633       2.563987  3.009953       3.396445  1.471046  0.5839851 1.401397  0.6186485 0.6964910E-01  0.8507435 
1 1 1 10 5  -49 o 3.101370  0.3716914 13.15389       2.197105  12.32702       2.806548  14.46284       3.531126  3.086685  0.4546217 3.116054  0.5881643 -0.2936864E-01 0.7433829 
1 1 1 10 5  -48 o 1.654366  0.4353696 4.672642       2.019479  5.447501       2.564113  3.406770       3.277335  1.841720  0.6034312 1.467012  0.6277399 0.3747079      0.8707391 
1 1 1 10 5  -47 o 1.103806  0.3654051 -0.5269400     1.969599  -0.9308495     2.543433  0.7810082E-01  3.112939  1.023391  0.4818521 1.184222  0.5494561 -0.1608310     0.7308101 
1 1 1 10 5  -46 o 1.131437  0.3637165 0.3281172E-01  1.810277  -0.6053047     2.657969  0.5849083      2.472336  1.088901  0.5060746 1.173973  0.5225391 -0.8507168E-01 0.7274329 
1 1 1 10 5  -45 f 2.937077  0.3580121 10.67418       2.050231  11.99171       3.127268  9.681035       2.715142  3.105289  0.5035390 2.768866  0.5090572 0.3364229      0.7160243 
1 1 1 10 5  -44 o 3.704651  0.2880720 15.77663       2.129215  16.90290       3.148199  14.82713       2.890595  3.820280  0.4120377 3.589022  0.4026995 0.2312579      0.5761441 
1 1 1 10 5  -43 o 0.9432331 0.3206638 -2.199205      1.723164  -3.367499      2.921176  -1.575729      2.133986  0.9674267 0.4709521 0.9190396 0.4353219 0.4838711E-01  0.6413276 
1 1 1 10 5  -42 o 2.467851  0.4439028 8.376358       2.223704  6.789056       3.072991  10.12119       3.221874  2.176956  0.6535016 2.758745  0.6009446 -0.5817883     0.8878056 
1 1 1 10 5  -41 o 1.001126  0.3313896 -1.643891      1.709548  -0.1371411     2.361332  -3.303522      2.478234  1.114422  0.5021735 0.8878304 0.4325483 0.2265915      0.6627793 
1 1 1 10 5  -40 o 1.455152  0.3891459 1.928714       1.726962  -0.2760151     2.417754  4.225280       2.467596  1.116118  0.5050538 1.794187  0.5921644 -0.6780691     0.7782917 
1 1 1 10 5  -39 o 1.914864  0.4307791 5.129578       2.048297  6.608174       2.547960  2.428392       3.443856  2.278967  0.5624412 1.550762  0.6526426 0.7282051      0.8615581 
1 1 1 10 5  -38 o 1.296658  0.4069192 0.4932523      1.950258  0.1568674      2.340302  1.257778       3.528173  1.153332  0.5111129 1.439984  0.6333219 -0.2866513     0.8138384 
1 1 1 10 5  -37 o 6.077257  0.2517056 40.20641       3.031422  40.21162       4.034902  40.19966       4.593337  6.112443  0.3300564 6.042071  0.3801128 0.7037210E-01  0.5034113 
1 1 1 10 5  -36 o 6.210709  0.1885389 40.30840       2.339242  37.87439       3.283650  42.81654       3.333283  6.013866  0.2730066 6.407551  0.2601059 -0.3936849     0.3770778 
1 1 1 10 5  -35 o 1.421432  0.4331191 0.8980429      2.263698  -0.1493458     3.183338  1.969481       3.219677  1.305791  0.5862014 1.537072  0.6377591 -0.2312807     0.8662383 
1 1 1 10 5  -34 o 2.086373  0.4611717 3.849758       2.208708  1.205127       2.633082  10.12870       4.057187  1.379433  0.5749104 2.793313  0.7212456 -1.413880      0.9223434 
1 1 1 10 5  -33 o 5.095298  0.2695414 28.38504       2.638600  30.96943       3.409901  24.52820       4.165617  5.443621  0.3132016 4.746975  0.4387655 0.6966457      0.5390829 
1 1 1 10 5  -32 o 2.656303  0.5022361 8.487167       2.547134  10.39770       4.690798  7.688279       3.033282  2.784029  0.8000155 2.528577  0.6074041 0.2554526      1.004472  
1 1 1 10 5  -31 o 2.129730  0.6862229 5.667622       3.323342  0.000000       0.000000  5.667622       3.323342  ?         ?         2.129730  0.6862229 ?              ?         
1 1 1 10 5  -30 o 1.435511  0.4432400 0.6916853      2.375748  -1.131019      4.206900  1.545163       2.878725  1.408901  0.6483520 1.462120  0.6045547 -0.5321884E-01 0.8864799 
1 1 1 10 5  -29 o 3.503081  0.5845280 16.83151       4.006227  16.68571       5.326657  17.02141       6.078896  3.553695  0.7715717 3.452468  0.8782761 0.1012273      1.169056  
1 1 1 10 5  -28 o 8.170415  0.2066887 70.55898       3.232930  65.70773       5.293912  73.44423       4.082647  7.891047  0.3354379 8.449783  0.2415829 -0.5587368     0.4133774 
1 1 1 10 5  -27 o 7.241873  0.2055376 54.31974       2.884422  55.14168       4.706259  53.82523       3.650392  7.252309  0.3244663 7.231437  0.2523974 0.2087212E-01  0.4110752 
1 1 1 10 5  -26 o 1.712735  0.4172783 3.002880       1.772215  1.741398       2.336279  4.712516       2.719793  1.431322  0.5608187 1.994148  0.6180348 -0.5628258     0.8345565 
1 1 1 10 5  -25 o 1.238114  0.3658086 0.4063361      1.562856  -0.7199152     2.172305  1.614780       2.250175  1.069121  0.4817173 1.407107  0.5506471 -0.3379868     0.7316172 
1 1 1 10 5  -24 o 2.911608  0.3478821 10.34897       1.832743  4.275288       2.690102  15.61012       2.503704  1.938476  0.6166390 3.884739  0.3222487 -1.946263      0.6957642 
1 1 1 10 5  -23 o 2.782946  0.3785686 8.089561       2.107072  0.000000       0.000000  8.089561       2.107072  ?         ?         2.782946  0.3785686 ?              ?         
1 1 1 10 5  -22 o 2.094542  0.4011369 5.002379       1.646389  4.667497       2.987549  5.148438       1.973023  2.027272  0.6503617 2.161812  0.4697584 -0.1345406     0.8022738 
1 1 1 10 5  -21 o 3.349463  0.2971424 12.16887       1.906639  10.21971       3.003959  13.48385       2.467337  3.089437  0.4861660 3.609488  0.3417849 -0.5200515     0.5942847 
1 1 1 10 5  -20 o 4.219718  0.2801162 18.64920       2.347715  21.57428       3.385897  15.94071       3.258129  4.549644  0.3721057 3.889792  0.4188051 0.6598518      0.5602325 
1 1 1 10 5  -19 f 3.319861  0.3194653 11.74723       2.116636  11.98972       2.921994  11.47951       3.070258  3.363580  0.4343579 3.276142  0.4685782 0.8743715E-01  0.6389306 
1 1 1 10 5  -18 o 1.820756  0.4067140 3.503899       1.725030  5.297451       2.570141  2.033574       2.327055  2.144381  0.5836495 1.497131  0.5665848 0.6472496      0.8134280 
1 1 1 10 5  -17 o 1.400916  0.3912161 0.4079918      1.782205  3.544454       2.761873  -1.829857      2.332916  1.797442  0.6261148 1.004390  0.4692338 0.7930522      0.7824322 
1 1 1 10 5  -16 o 9.741179  0.2492413 99.19846       4.828532  100.5493       7.236298  98.11431       6.482819  9.778712  0.3700026 9.703645  0.3340404 0.7506752E-01  0.4984826 
1 1 1 10 5  -15 o 4.525658  0.3708497 21.55842       3.356678  0.000000       0.000000  21.55842       3.356678  ?         ?         4.525658  0.3708497 ?              ?         
1 1 1 10 5  -14 o 1.178604  0.3454394 -0.5538225E-01 1.499391  -2.357838      2.197357  1.950782       2.051107  0.9215345 0.4380172 1.435674  0.5342793 -0.5141396     0.6908788 
1 1 1 10 5  -13 o 2.177243  0.5775051 5.499930       2.555979  5.499930       2.555979  0.000000       0.000000  2.177243  0.5775051 ?         ?         ?              ?         
1 1 1 10 5  -12 o 2.345052  0.5528087 6.284480       2.550408  6.284480       2.550408  0.000000       0.000000  2.345052  0.5528087 ?         ?         ?              ?         
1 1 1 10 5  -11 o 0.7839209 0.3802601 -2.906777      1.859411  -2.906777      1.859411  0.000000       0.000000  0.7839209 0.3802601 ?         ?         ?              ?         
1 1 1 10 5  -10 o 1.661975  0.4386849 2.165270       1.856919  1.223048       2.229085  4.301775       3.356619  1.351359  0.5418330 1.972592  0.6900687 -0.6212329     0.8773698 
1 1 1 10 5  -9  o 1.228474  0.5334409 0.5953337E-03  2.434696  0.000000       0.000000  0.5953337E-03  2.434696  ?         ?         1.228474  0.5334409 ?              ?         
1 1 1 10 5  -8  f 3.777148  0.3040466 15.14909       2.253934  11.94094       3.184814  18.36827       3.190281  3.351899  0.4750760 4.202396  0.3795788 -0.8504968     0.6080932 
1 1 1 10 5  -7  o 4.830121  0.3588792 24.11977       3.466860  0.000000       0.000000  24.11977       3.466860  ?         ?         4.830121  0.3588792 ?              ?         
1 1 1 10 5  -6  o 1.574156  0.5950918 2.177323       2.565350  2.177323       2.565350  0.000000       0.000000  1.574156  0.5950918 ?         ?         ?              ?         
1 1 1 10 5  -5  o 2.647036  0.4850927 7.600975       2.473475  0.000000       0.000000  7.600975       2.473475  ?         ?         2.647036  0.4850927 ?              ?         
1 1 1 10 5  -4  o 0.9741650 0.4371525 -0.6778643     1.768472  0.000000       0.000000  -0.6778643     1.768472  ?         ?         0.9741650 0.4371525 ?              ?         
1 1 1 10 5  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 5  -2  o 0.6539334 0.2273806 -2.968235      1.038118  -3.092335      1.498296  -2.853652      1.439698  0.6561256 0.3230596 0.6517412 0.3200630 0.4384398E-02  0.4547613 
1 1 1 10 5  -1  o 2.865973  0.3167384 8.773424       1.712416  11.70239       2.480231  6.105413       2.367167  3.370626  0.3679185 2.361320  0.5156829 1.009306       0.6334768 
1 1 1 10 5  0   o 2.936657  0.3516707 8.860385       2.065473  8.860385       2.065473  0.000000       0.000000  2.936657  0.3516707 ?         ?         ?              ?         
1 1 1 10 5  1   o 2.584806  0.4635937 7.181234       2.308548  7.181234       2.308548  0.000000       0.000000  2.584806  0.4635937 ?         ?         ?              ?         
1 1 1 10 5  2   o 1.665083  0.3764506 2.733163       1.441829  4.084859       2.219215  1.745826       1.896673  1.928568  0.5490063 1.401598  0.5152207 0.5269701      0.7529013 
1 1 1 10 5  3   o 1.106485  0.3261877 0.8109222E-01  1.241144  1.227931       1.843212  -0.8702482     1.678774  1.290473  0.5002002 0.9224960 0.4188000 0.3679772      0.6523754 
1 1 1 10 5  4   o 6.374605  0.2700326 42.57436       3.061018  40.74011       5.776649  43.29047       3.609422  6.227880  0.4637733 6.521330  0.2767397 -0.2934504     0.5400653 
1 1 1 10 5  5   o 6.026694  0.2648972 37.12855       2.805019  38.48068       5.506462  36.65473       3.259652  6.052714  0.4548754 6.000673  0.2716072 0.5204105E-01  0.5297944 
1 1 1 10 5  6   o 2.214125  0.4558211 5.070884       2.051044  7.470722       3.615720  3.932281       2.490520  2.536395  0.6930605 1.891855  0.5922488 0.6445391      0.9116422 
1 1 1 10 5  7   o 3.430038  0.4162191 15.79928       2.076860  8.673638       4.471517  17.75930       2.345166  2.688993  0.7835328 4.171084  0.2811219 -1.482091      0.8324381 
1 1 1 10 5  8   o 5.506846  0.3711623 31.48802       4.087867  0.000000       0.000000  31.48802       4.087867  ?         ?         5.506846  0.3711623 ?              ?         
1 1 1 10 5  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 5  10  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 5  11  o 5.691816  0.3585093 37.56947       3.617728  28.55210       6.307779  41.98963       4.416272  5.028452  0.6272089 6.355180  0.3474545 -1.326728      0.7170185 
1 1 1 10 5  12  o 5.395327  0.5790610 32.48610       6.248447  32.48610       6.248447  0.000000       0.000000  5.395327  0.5790610 ?         ?         ?              ?         
1 1 1 10 5  13  o 4.301208  0.8214386 23.32266       6.808649  23.32266       6.808649  0.000000       0.000000  4.301208  0.8214386 ?         ?         ?              ?         
1 1 1 10 5  14  o 1.376760  0.5918541 0.5339121      2.937609  0.5339121      2.937609  0.000000       0.000000  1.376760  0.5918541 ?         ?         ?              ?         
1 1 1 10 5  15  o 1.281556  0.5631459 -0.4376211E-01 2.784201  -0.4376211E-01 2.784201  0.000000       0.000000  1.281556  0.5631459 ?         ?         ?              ?         
1 1 1 10 5  16  o 3.325319  0.5025322 12.15947       3.263875  19.75438       5.532225  8.104479       4.042344  4.107948  0.6733562 2.542690  0.7461540 1.565258       1.005064  
1 1 1 10 5  17  o 1.907328  0.4747438 4.013334       2.381619  5.577777       3.113356  1.806427       3.697779  2.168654  0.6593077 1.646001  0.6832569 0.5226527      0.9494876 
1 1 1 10 5  18  o 1.795549  0.4751083 2.883890       2.342997  1.326462       3.082294  5.015508       3.605992  1.507949  0.6247019 2.083148  0.7160022 -0.5751987     0.9502166 
1 1 1 10 5  19  o 1.651410  0.4217350 2.726103       1.685858  2.556664       3.152114  2.793989       1.995199  1.688035  0.6541694 1.614784  0.5324510 0.7325065E-01  0.8434700 
1 1 1 10 5  20  o 5.436641  0.3215254 31.41042       3.196637  31.40349       5.808170  31.41343       3.828668  5.369230  0.5408755 5.504052  0.3478045 -0.1348224     0.6430507 
1 1 1 10 5  21  o 2.958435  0.3971749 9.951599       2.263212  6.988289       3.238012  12.78203       3.164583  2.448034  0.6503256 3.468835  0.4561449 -1.020801      0.7943497 
1 1 1 10 5  22  o 2.245443  0.4002598 6.030588       1.784417  4.116501       3.295063  6.824864       2.122605  1.944036  0.6835077 2.546850  0.4167117 -0.6028137     0.8005195 
1 1 1 10 5  23  o 2.638934  0.4431157 8.071369       2.303405  8.125077       3.214350  8.014677       3.302450  2.652958  0.6173940 2.624910  0.6357914 0.2804756E-01  0.8862313 
1 1 1 10 5  24  o 3.583063  0.3676675 14.44311       2.464912  18.23656       3.438859  10.43468       3.534952  4.154226  0.4138988 3.011900  0.6077873 1.142326       0.7353350 
1 1 1 10 5  25  o 1.682100  0.4782333 2.371205       1.946955  1.901883       5.200305  2.447714       2.099663  1.824327  0.7858835 1.539873  0.5451748 0.2844545      0.9564667 
1 1 1 10 5  26  o 1.221767  0.4002582 -0.5181919     1.746831  -3.135079      4.696430  -0.9802847E-01 1.881848  1.380887  0.6515714 1.062647  0.4650604 0.3182398      0.8005164 
1 1 1 10 5  27  o 2.508650  0.4001132 6.756516       2.007488  0.000000       0.000000  6.756516       2.007488  ?         ?         2.508650  0.4001132 ?              ?         
1 1 1 10 5  28  o 3.671270  0.4446372 14.78619       3.264767  0.000000       0.000000  14.78619       3.264767  ?         ?         3.671270  0.4446372 ?              ?         
1 1 1 10 5  29  o 2.292468  0.3752314 6.201553       1.675395  6.009542       2.558218  6.345757       2.216983  2.235057  0.5703939 2.349879  0.4876938 -0.1148214     0.7504628 
1 1 1 10 5  30  o 1.749221  0.3939183 3.512762       1.512898  3.846923       2.501079  3.319936       1.899904  1.803694  0.5962102 1.694749  0.5149952 0.1089449      0.7878367 
1 1 1 10 5  31  o 1.850217  0.4276833 3.819953       1.828035  2.718396       2.373587  5.425869       2.865912  1.592982  0.5777578 2.107452  0.6307518 -0.5144693     0.8553665 
1 1 1 10 5  32  o 6.587612  0.2062858 45.82287       2.635844  48.81505       3.414983  41.41329       4.145656  6.892125  0.2477453 6.283100  0.3299053 0.6090255      0.4125715 
1 1 1 10 5  33  o 3.033381  0.2840931 9.567885       1.695717  12.03865       2.691808  7.942264       2.183424  3.347512  0.4020610 2.719250  0.4014755 0.6282620      0.5681863 
1 1 1 10 5  34  o 1.058211  0.3586463 -4.377774      1.921145  0.2270781      3.444368  -6.457287      2.314635  1.399911  0.6202408 0.7165115 0.3602917 0.6833999      0.7172927 
1 1 1 10 5  35  o 1.589228  0.4277470 2.794818       2.008362  3.999735       2.148192  -5.567104      5.659105  1.823959  0.5461313 1.354497  0.6584911 0.4694619      0.8554940 
1 1 1 10 5  36  o 2.484978  0.5401967 7.420841       2.324231  6.653190       2.512614  11.97198       6.117921  2.330934  0.5481716 2.639022  0.9309982 -0.3080881     1.080393  
1 1 1 10 5  37  o 1.302109  0.4118761 -0.3006382     2.259015  2.066021       3.353107  -2.267587      3.056864  1.516686  0.6414444 1.087531  0.5168334 0.4291557      0.8237522 
1 1 1 10 5  38  o 1.294007  0.4045007 0.4802111      2.079548  1.326325       2.937307  -0.3700857     2.944558  1.379542  0.5924019 1.208472  0.5509476 0.1710700      0.8090014 
1 1 1 10 5  39  o 1.490499  0.3757428 2.557971       1.467063  1.526997       2.100979  3.539006       2.049462  1.298432  0.5241171 1.682567  0.5385461 -0.3841341     0.7514856 
1 1 1 10 5  40  o 3.106133  0.2820478 10.81137       1.750796  11.39373       2.523856  10.27117       2.430766  3.189364  0.3956677 3.022902  0.4020584 0.1664617      0.5640956 
1 1 1 10 5  41  o 1.700899  0.4415240 3.850709       2.001112  4.473338       2.667014  3.048625       3.027055  1.817147  0.6158927 1.584651  0.6328111 0.2324961      0.8830480 
1 1 1 10 5  42  o 1.273248  0.3931015 0.9494273      1.822336  0.9344434      3.116161  0.9572151      2.246534  1.329975  0.5895688 1.216521  0.5201191 0.1134540      0.7862030 
1 1 1 10 5  43  o 1.018272  0.3303118 -1.243996      1.611557  0.8901176      2.297444  -3.311236      2.261162  1.207835  0.5213270 0.8287095 0.4057607 0.3791258      0.6606237 
1 1 1 10 5  44  o 1.225281  0.3842051 -1.187461      1.762957  3.905123       3.333277  -3.165268      2.077276  1.660857  0.6637625 0.7897049 0.3871349 0.8711520      0.7684101 
1 1 1 10 5  45  f 4.324102  0.2398232 20.81044       2.025678  20.46316       3.193891  21.04413       2.620066  4.244187  0.3762664 4.404018  0.2974631 -0.1598306     0.4796465 
1 1 1 10 5  46  o 1.205960  0.3959287 -0.2427697     2.296364  -0.8351805     3.225720  0.3659523      3.269827  1.157321  0.5442101 1.254598  0.5752161 -0.9727681E-01 0.7918574 
1 1 1 10 5  47  o 1.672098  0.3916039 3.757441       2.140667  -2.673434      3.517630  7.539779       2.697711  1.063771  0.5176182 2.280425  0.5877804 -1.216654      0.7832078 
1 1 1 10 5  48  o 1.734427  0.4296117 4.794745       1.841374  3.820310       2.438992  6.086357       2.808018  1.561575  0.5823198 1.907278  0.6317979 -0.3457034     0.8592234 
1 1 1 10 5  49  o 1.290158  0.3734510 1.851969       1.756341  -0.9691171     2.726617  3.852631       2.296163  1.017966  0.4850016 1.562351  0.5680106 -0.5443851     0.7469019 
1 1 1 10 6  -47 o 1.659464  0.4294921 4.627400       1.908073  5.838720       2.728203  3.467564       2.669597  1.850782  0.6229392 1.468145  0.5914395 0.3826371      0.8589842 
1 1 1 10 6  -46 o 1.477232  0.4173522 3.423564       1.995241  1.601881       3.256706  4.518197       2.524504  1.284806  0.5832940 1.669657  0.5970759 -0.3848511     0.8347044 
1 1 1 10 6  -45 o 1.366900  0.4132718 2.282792       1.979635  2.091843       3.263129  2.394000       2.490247  1.366551  0.6046670 1.367249  0.5635178 -0.6986856E-03 0.8265437 
1 1 1 10 6  -44 o 1.082360  0.3561381 -0.5063543     1.801401  -0.9463949     3.090799  -0.2799824     2.216847  1.126666  0.5306904 1.038053  0.4750842 0.8861291E-01  0.7122762 
1 1 1 10 6  -43 o 2.051505  0.4629177 6.289254       2.228334  4.385279       3.062977  8.429964       3.247820  1.719169  0.6501710 2.383841  0.6591274 -0.6646719     0.9258355 
1 1 1 10 6  -42 o 1.472895  0.4063928 2.485620       1.809127  1.018334       2.527852  4.026266       2.590274  1.247845  0.5427029 1.697945  0.6050569 -0.4501002     0.8127856 
1 1 1 10 6  -41 o 3.224189  0.3289005 12.43370       2.101190  12.53533       3.181012  12.35503       2.798639  3.197694  0.4973915 3.250683  0.4304694 -0.5298877E-01 0.6578010 
1 1 1 10 6  -40 o 2.202841  0.4001803 6.387837       1.765248  6.657038       2.643500  6.171189       2.371470  2.225144  0.5859262 2.180537  0.5452225 0.4460716E-01  0.8003606 
1 1 1 10 6  -39 o 2.719387  0.4941935 12.03434       2.574908  12.60242       2.812280  9.088993       6.403595  3.310701  0.4247257 2.128072  0.8924780 1.182629       0.9883870 
1 1 1 10 6  -38 o 1.163651  0.3757455 -0.4165851     1.954790  0.5064554      2.421603  -2.143063      3.311869  1.199680  0.5262288 1.127622  0.5364903 0.7205784E-01  0.7514910 
1 1 1 10 6  -37 f 1.563224  0.4586156 2.084828       2.535375  4.785928       3.549728  -0.7281598     3.622502  1.847579  0.6996398 1.278870  0.5931418 0.5687083      0.9172312 
1 1 1 10 6  -36 o 2.361565  0.5531460 9.242097       3.190907  10.09141       3.726834  6.909575       6.176168  2.691660  0.6892882 2.031470  0.8653114 0.6601903      1.106292  
1 1 1 10 6  -35 o 1.108449  0.3721935 -2.297999      2.236820  -1.185811      3.233612  -3.318501      3.097461  1.191103  0.5551100 1.025795  0.4959485 0.1653076      0.7443870 
1 1 1 10 6  -34 f 1.097243  0.3724610 -3.251928      2.235409  -0.7810850     3.652544  -4.731662      2.826603  1.295293  0.5989332 0.8991925 0.4429308 0.3961007      0.7449219 
1 1 1 10 6  -33 o 2.004923  0.4149536 5.567126       2.011837  1.791771       3.597410  7.285242       2.426818  1.533537  0.6569816 2.476309  0.5070711 -0.9427718     0.8299072 
1 1 1 10 6  -32 o 4.092533  0.2899976 18.15989       2.293081  18.99399       3.782135  17.67506       2.883502  4.121827  0.4587935 4.063240  0.3548279 0.5858755E-01  0.5799952 
1 1 1 10 6  -31 o 6.079430  0.1911743 38.45760       2.311386  36.50253       3.396291  40.14438       3.154655  5.921555  0.2867736 6.237304  0.2528861 -0.3157496     0.3823486 
1 1 1 10 6  -30 o 1.594684  0.4387388 2.529454       2.019147  -0.6760496     4.310277  3.430648       2.285420  1.464352  0.6672078 1.725016  0.5699130 -0.2606643     0.8774776 
1 1 1 10 6  -29 o 3.222771  0.4007430 10.61298       2.152918  15.04529       4.631996  9.391599       2.431523  3.491935  0.6877133 2.953608  0.4116191 0.5383272      0.8014861 
1 1 1 10 6  -28 o 5.515136  0.2740164 31.45228       3.022476  0.000000       0.000000  31.45228       3.022476  ?         ?         5.515136  0.2740164 ?              ?         
1 1 1 10 6  -27 o 3.111677  0.3277032 10.62668       2.035889  11.41634       2.980572  9.936024       2.787481  3.220057  0.4628136 3.003296  0.4640702 0.2167611      0.6554064 
1 1 1 10 6  -26 o 1.664039  0.3873409 3.205880       1.622404  1.239504       2.590403  4.475103       2.081148  1.376807  0.5717214 1.951271  0.5227490 -0.5744643     0.7746817 
1 1 1 10 6  -25 o 3.750815  0.3023796 13.22712       2.015512  20.56392       4.179810  11.00434       2.300655  4.286075  0.4876034 3.215555  0.3577384 1.070520       0.6047593 
1 1 1 10 6  -24 o 1.913978  0.4698935 3.879861       1.856809  5.766761       4.211447  3.424563       2.068733  2.111758  0.7690264 1.716198  0.5401835 0.3955605      0.9397871 
1 1 1 10 6  -23 o 1.698659  0.4353017 2.897816       1.743915  4.227522       3.330642  2.395583       2.046930  1.893091  0.6847337 1.504227  0.5376710 0.3888640      0.8706034 
1 1 1 10 6  -22 o 1.241004  0.3743964 0.5435707      1.594400  -0.1143567     2.751758  0.8760765      1.956234  1.259368  0.5563534 1.222639  0.5011604 0.3672898E-01  0.7487929 
1 1 1 10 6  -21 o 1.511551  0.4715766 0.5499119      1.972043  2.000814       5.385684  0.3252605      2.119222  1.840886  0.7963717 1.182217  0.5053019 0.6586691      0.9431531 
1 1 1 10 6  -20 o 1.491226  0.4158124 1.505414       1.833214  2.980689       2.874560  0.4940946      2.380012  1.713479  0.6335192 1.268974  0.5387515 0.4445052      0.8316248 
1 1 1 10 6  -19 o 3.200947  0.3316857 10.95417       2.118877  10.01806       2.931723  11.97791       3.065865  3.052978  0.4801415 3.348917  0.4577398 -0.2959383     0.6633714 
1 1 1 10 6  -18 f 1.484335  0.3491604 0.4947217      1.673721  -3.902595      2.348283  5.035079       2.386171  0.8623222 0.4203256 2.106347  0.5576544 -1.244025      0.6983209 
1 1 1 10 6  -17 o 2.157443  0.3954105 5.189959       1.718090  4.404062       2.290931  6.200108       2.597299  1.976053  0.5561681 2.338832  0.5622055 -0.3627785     0.7908211 
1 1 1 10 6  -16 o 5.124160  0.2719537 27.50597       2.774605  26.20476       4.054299  28.65226       3.805294  4.997613  0.4056236 5.250707  0.3623601 -0.2530937     0.5439075 
1 1 1 10 6  -15 o 2.985527  0.3799126 10.47579       2.117498  6.049241       3.121750  14.24803       2.881810  2.279922  0.6518788 3.691133  0.3903694 -1.411211      0.7598252 
1 1 1 10 6  -14 o 1.281102  0.5326470 0.7228183      2.252453  0.000000       0.000000  0.7228183      2.252453  ?         ?         1.281102  0.5326470 ?              ?         
1 1 1 10 6  -13 o 1.765372  0.6302132 3.256129       2.811341  0.000000       0.000000  3.256129       2.811341  ?         ?         1.765372  0.6302132 ?              ?         
1 1 1 10 6  -12 o 8.639490  0.3484034 77.54601       6.020055  77.54601       6.020055  0.000000       0.000000  8.639490  0.3484034 ?         ?         ?              ?         
1 1 1 10 6  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 6  -10 o 2.072267  0.5849392 4.960097       2.530277  4.960097       2.530277  0.000000       0.000000  2.072267  0.5849392 ?         ?         ?              ?         
1 1 1 10 6  -9  o 5.174263  0.3799123 28.16167       3.931533  28.16167       3.931533  0.000000       0.000000  5.174263  0.3799123 ?         ?         ?              ?         
1 1 1 10 6  -8  o 5.247994  0.2585309 28.91492       2.706463  28.72777       3.962612  29.07857       3.705360  5.222591  0.3793722 5.273396  0.3513257 -0.5080509E-01 0.5170619 
1 1 1 10 6  -7  o 1.554389  0.6006920 2.193344       2.652066  2.193344       2.652066  0.000000       0.000000  1.554389  0.6006920 ?         ?         ?              ?         
1 1 1 10 6  -6  o 1.485160  0.3976368 1.397551       1.675901  3.835066       2.727860  -0.8026994E-01 2.124023  1.839765  0.6228819 1.130554  0.4944474 0.7092111      0.7952737 
1 1 1 10 6  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 6  -4  o 3.474671  0.3051199 12.86674       2.113827  14.33145       3.104870  11.60131       2.885930  3.662091  0.4239203 3.287250  0.4389580 0.3748407      0.6102397 
1 1 1 10 6  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 6  -2  o 1.280266  0.5127901 1.139599       1.994237  0.000000       0.000000  1.139599       1.994237  ?         ?         1.280266  0.5127901 ?              ?         
1 1 1 10 6  -1  o 1.822011  0.4512800 3.411640       1.844332  4.546392       3.610698  3.011049       2.145317  1.988649  0.7137545 1.655373  0.5524212 0.3332765      0.9025600 
1 1 1 10 6  0   o 2.162282  0.4577424 4.893466       1.978101  7.721539       3.746946  3.800720       2.329118  2.499354  0.7140256 1.825209  0.5729570 0.6741445      0.9154847 
1 1 1 10 6  1   o 2.257343  0.4131770 6.661331       2.056112  2.354468       3.838880  8.393844       2.434794  1.716135  0.7025863 2.798551  0.4350098 -1.082416      0.8263541 
1 1 1 10 6  2   o 0.9430934 0.4292917 -0.8493747     1.778949  -0.8493747     1.778949  0.000000       0.000000  0.9430934 0.4292917 ?         ?         ?              ?         
1 1 1 10 6  3   o 3.487676  0.3117566 13.05034       2.172403  12.27202       3.023418  13.88105       3.123510  3.376540  0.4477094 3.598811  0.4339642 -0.2222703     0.6235131 
1 1 1 10 6  4   o 2.111978  0.3925273 5.397403       1.526829  3.879529       3.471607  5.761412       1.700078  1.881858  0.6961221 2.342098  0.3629391 -0.4602399     0.7850546 
1 1 1 10 6  5   o 2.737636  0.4778993 9.031365       2.773179  4.929771       3.810389  13.65071       4.043741  2.050144  0.7335010 3.425128  0.6128029 -1.374984      0.9557987 
1 1 1 10 6  6   o 1.292205  0.5440674 0.6930100      2.395018  0.000000       0.000000  0.6930100      2.395018  ?         ?         1.292205  0.5440674 ?              ?         
1 1 1 10 6  7   f 1.984847  0.5874956 4.580775       2.496572  0.000000       0.000000  4.580775       2.496572  ?         ?         1.984847  0.5874956 ?              ?         
1 1 1 10 6  8   o 1.763217  0.4719001 2.249789       2.557918  -1.127711      3.572185  5.804041       3.664464  1.336516  0.6083574 2.189918  0.7215678 -0.8534019     0.9438002 
1 1 1 10 6  9   o 2.431737  0.7333460 7.289815       3.863246  7.289815       3.863246  0.000000       0.000000  2.431737  0.7333460 ?         ?         ?              ?         
1 1 1 10 6  10  f 1.225778  0.3852826 -0.1144112     1.702442  -1.083809      3.428770  0.2027667      1.961277  1.318766  0.5986320 1.132789  0.4851912 0.1859775      0.7705653 
1 1 1 10 6  11  o 2.322858  0.4370007 6.926795       2.144870  3.149543       4.278867  8.194434       2.478785  1.874037  0.7509485 2.771680  0.4471630 -0.8976425     0.8740014 
1 1 1 10 6  12  o 5.432575  0.2901033 30.85539       3.088545  29.87154       3.965392  32.37275       4.924505  5.348927  0.3706717 5.516223  0.4463656 -0.1672959     0.5802067 
1 1 1 10 6  13  o 3.828718  0.3320889 15.79717       2.510366  18.26489       3.518613  13.23884       3.582639  4.159215  0.4229901 3.498220  0.5120660 0.6609945      0.6641778 
1 1 1 10 6  14  o 1.700597  0.6487534 2.682728       3.066413  2.682728       3.066413  0.000000       0.000000  1.700597  0.6487534 ?         ?         ?              ?         
1 1 1 10 6  15  o 1.743894  0.4721348 2.287112       2.375264  4.779315       3.650682  0.4576252      3.127858  2.064991  0.7198152 1.422797  0.6111555 0.6421940      0.9442695 
1 1 1 10 6  16  f 1.568057  0.4666843 1.332766       2.178222  0.8215216      4.647970  1.476647       2.465755  1.700300  0.7376838 1.435813  0.5718389 0.2644869      0.9333687 
1 1 1 10 6  17  o 1.740164  0.5438492 0.9818113E-01  3.777171  1.856931       5.245020  -1.796533      5.443986  1.863825  0.7957456 1.616503  0.7415370 0.2473224      1.087698  
1 1 1 10 6  18  o 1.586785  0.4874957 -1.187137      2.467864  4.565848       5.257852  -2.812665      2.794853  2.122925  0.8383260 1.050646  0.4978130 1.072279       0.9749914 
1 1 1 10 6  19  o 1.955418  0.5795801 2.575702       3.913333  4.773098       5.437116  0.2138847      5.636866  2.144703  0.8507281 1.766133  0.7873462 0.3785706      1.159160  
1 1 1 10 6  20  o 1.666507  0.5176794 0.5618959      3.323838  0.5217921E-03  4.586768  1.182684       4.823387  1.601453  0.7123374 1.731561  0.7513610 -0.1301084     1.035359  
1 1 1 10 6  21  o 2.751400  0.4895714 8.298015       2.316573  11.28076       5.057370  7.506004       2.606048  2.931842  0.8267575 2.570958  0.5245880 0.3608835      0.9791427 
1 1 1 10 6  22  o 1.673474  0.5312184 3.163957       1.997234  0.000000       0.000000  3.163957       1.997234  ?         ?         1.673474  0.5312184 ?              ?         
1 1 1 10 6  23  o 1.580713  0.4380166 1.923482       2.316154  -2.799157      4.061265  4.199899       2.819648  1.282230  0.6052924 1.879195  0.6332892 -0.5969654     0.8760331 
1 1 1 10 6  24  o 2.026369  0.6071552 5.002449       2.654411  0.000000       0.000000  5.002449       2.654411  ?         ?         2.026369  0.6071552 ?              ?         
1 1 1 10 6  25  o 1.408454  0.4314944 0.8049475      2.205445  0.1473950      3.642360  1.185574       2.771194  1.420529  0.6331172 1.396379  0.5864402 0.2415001E-01  0.8629887 
1 1 1 10 6  26  o 2.396098  0.4964503 6.612051       2.300878  0.000000       0.000000  6.612051       2.300878  ?         ?         2.396098  0.4964503 ?              ?         
1 1 1 10 6  27  o 3.303702  0.3415521 9.983764       1.979421  17.29048       4.241139  7.948921       2.238138  3.894797  0.5444621 2.712607  0.4125437 1.182190       0.6831042 
1 1 1 10 6  28  o 4.912655  0.2944587 25.35912       2.405139  27.25706       5.116169  24.82068       2.725029  4.928482  0.5190411 4.896828  0.2782443 0.3165388E-01  0.5889173 
1 1 1 10 6  29  o 1.811136  0.3604687 3.794572       1.480674  5.543243       2.033759  1.822242       2.159908  2.210741  0.4741888 1.411530  0.5430430 0.7992115      0.7209374 
1 1 1 10 6  30  o 1.154763  0.3372817 -0.4503471     1.597375  -6.033964      2.821204  2.184322       1.937937  0.8586113 0.4264312 1.450915  0.5226779 -0.5923032     0.6745634 
1 1 1 10 6  31  o 1.590417  0.4038562 2.665737       1.796175  4.142930       2.298551  0.3489758      2.878566  1.863971  0.5664617 1.316863  0.5757783 0.5471083      0.8077125 
1 1 1 10 6  32  o 1.432924  0.4341378 1.048096       2.143186  2.065986       3.560330  0.4696480      2.683933  1.583336  0.6648235 1.282512  0.5584912 0.3008248      0.8682756 
1 1 1 10 6  33  o 2.455609  0.4486049 9.723979       2.425334  11.16793       2.632354  1.611944       6.239267  3.174430  0.4146183 1.736789  0.7956614 1.437641       0.8972098 
1 1 1 10 6  34  o 2.029409  0.6962646 5.749161       3.409171  5.749161       3.409171  0.000000       0.000000  2.029409  0.6962646 ?         ?         ?              ?         
1 1 1 10 6  35  o 1.627843  0.5006774 2.570396       3.016898  3.279693       3.656215  1.057167       5.340354  1.666555  0.6843670 1.589132  0.7309948 0.7742238E-01  1.001355  
1 1 1 10 6  36  o 2.723719  0.4596932 10.04617       2.479214  8.990322       3.595740  11.00296       3.422916  2.529090  0.6911756 2.918348  0.6062571 -0.3892579     0.9193864 
1 1 1 10 6  37  o 3.456155  0.2758258 13.33634       1.903195  13.79965       2.652566  12.84477       2.732249  3.531097  0.3756008 3.381212  0.4040340 0.1498849      0.5516516 
1 1 1 10 6  38  o 1.232106  0.4212233 -1.014681      1.813469  0.5486263      5.633619  -1.195397      1.915420  1.555651  0.7275590 0.9085616 0.4247046 0.6470892      0.8424466 
1 1 1 10 6  39  o 1.922646  0.3727506 4.773689       1.680073  7.427066       2.339288  1.947042       2.414460  2.464616  0.4918092 1.380676  0.5602640 1.083940       0.7455012 
1 1 1 10 6  40  o 1.738450  0.4366706 4.069565       1.860128  3.665179       2.348354  4.750549       3.047428  1.661853  0.5774301 1.815046  0.6552094 -0.1531926     0.8733412 
1 1 1 10 6  41  f 2.000747  0.4485452 5.697138       1.962808  5.494690       2.421587  6.084893       3.351363  2.014598  0.5734910 1.986897  0.6898400 0.2770090E-01  0.8970904 
1 1 1 10 6  42  o 1.059011  0.3571149 -2.235553      2.034209  -3.670531      2.628608  -0.9310598E-01 3.211872  0.8875182 0.4351671 1.230504  0.5663512 -0.3429857     0.7142297 
1 1 1 10 6  43  o 1.324496  0.4088645 1.399581       2.044921  0.8219249      3.217447  1.791070       2.648721  1.301109  0.5862496 1.347883  0.5700809 -0.4677367E-01 0.8177291 
1 1 1 10 6  44  o 1.157820  0.3593322 0.5899969      1.653799  -0.7109928     2.506424  1.593145       2.200899  1.051091  0.4894781 1.264548  0.5262030 -0.2134573     0.7186643 
1 1 1 10 6  45  o 2.715023  0.3581685 9.716457       1.871855  10.29924       2.715767  9.189027       2.583583  2.797386  0.5039472 2.632660  0.5090931 0.1647263      0.7163369 
1 1 1 10 6  46  o 1.562187  0.4157695 3.891760       1.778588  3.483315       2.588226  4.257210       2.448217  1.491331  0.5884129 1.633043  0.5875605 -0.1417120     0.8315390 
1 1 1 10 6  47  o 1.024474  0.3346249 -0.3461406     1.660708  1.096568       2.304263  -1.905477      2.395591  1.148807  0.5082297 0.9001408 0.4354284 0.2486664      0.6692498 
1 1 1 10 7  -44 o 1.613111  0.4514745 5.065909       2.771416  7.053598       3.057536  -4.088150      6.561517  1.995677  0.6591842 1.230545  0.6170844 0.7651320      0.9029491 
1 1 1 10 7  -43 o 1.421951  0.4308412 2.675249       2.078609  1.988809       2.544210  4.053177       3.604666  1.298425  0.5542794 1.545476  0.6597506 -0.2470514     0.8616824 
1 1 1 10 7  -42 o 1.495339  0.4855326 1.747309       3.094181  6.665380       5.373834  -0.6918269     3.784467  1.776880  0.7815501 1.213798  0.5763218 0.5630822      0.9710651 
1 1 1 10 7  -41 o 1.912861  0.5447147 6.920017       3.232828  6.191414       6.184732  7.193932       3.792130  1.782879  0.8071825 2.042842  0.7316509 -0.2599624     1.089429  
1 1 1 10 7  -40 o 1.810740  0.5372491 4.190788       3.116650  1.425765       3.753593  10.32843       5.592408  1.408049  0.6339379 2.213431  0.8675652 -0.8053813     1.074498  
1 1 1 10 7  -39 o 1.463274  0.4517859 2.102189       2.509788  2.628033       3.471910  1.526648       3.632271  1.511726  0.6464694 1.414822  0.6312840 0.9690487E-01  0.9035718 
1 1 1 10 7  -38 o 1.123436  0.3693127 -0.6087971     1.830793  -0.2436646     3.363272  -0.7625514     2.182480  1.245481  0.5754877 1.001391  0.4630134 0.2440896      0.7386254 
1 1 1 10 7  -37 o 1.410163  0.4328453 1.773035       2.145446  -4.369466      6.057729  2.654020       2.294147  1.342279  0.6586421 1.478046  0.5617926 -0.1357671     0.8656906 
1 1 1 10 7  -36 o 1.879684  0.4620832 4.817743       2.077603  4.012682       2.631463  6.150096       3.385264  1.727012  0.6104415 2.032357  0.6938622 -0.3053451     0.9241664 
1 1 1 10 7  -35 o 1.405785  0.4205056 1.732550       2.019601  2.172877       2.496171  0.8980095      3.436454  1.431263  0.5735508 1.380307  0.6150928 0.5095685E-01  0.8410111 
1 1 1 10 7  -34 f 1.560624  0.4495307 2.718294       2.206903  2.423281       3.042470  3.045876       3.206013  1.515419  0.6235280 1.605829  0.6477069 -0.9040964E-01 0.8990614 
1 1 1 10 7  -33 o 4.508413  0.2379117 22.02989       2.134366  24.84077       3.062654  19.37564       2.976105  4.806082  0.3186227 4.210745  0.3533942 0.5953374      0.4758234 
1 1 1 10 7  -32 o 1.651754  0.4402142 3.354226       2.010933  4.205985       2.836651  2.493719       2.851183  1.784708  0.6334766 1.518800  0.6114423 0.2659088      0.8804285 
1 1 1 10 7  -31 o 1.656243  0.4064533 2.698762       1.793366  5.980224       2.832741  0.5038501      2.316764  2.119023  0.6254143 1.193464  0.5193018 0.9255598      0.8129067 
1 1 1 10 7  -30 o 1.789842  0.4429206 4.187072       1.991721  2.752636       3.598678  4.820490       2.391376  1.626964  0.6745878 1.952720  0.5741479 -0.3257562     0.8858412 
1 1 1 10 7  -29 o 3.022288  0.3922379 10.98429       2.142562  10.68991       3.764294  11.12537       2.605848  2.866572  0.6688176 3.178004  0.4099819 -0.3114321     0.7844757 
1 1 1 10 7  -28 o 3.095435  0.3821904 11.34173       2.233625  10.34326       3.516335  12.01714       2.892038  2.890495  0.6263493 3.300376  0.4381377 -0.4098811     0.7643809 
1 1 1 10 7  -27 o 2.474312  0.5356281 5.656663       2.114965  13.37247       6.013053  4.567354       2.259332  2.989280  0.9177156 1.959345  0.5526191 1.029935       1.071256  
1 1 1 10 7  -26 o 1.784999  0.4743651 3.605354       1.997922  -0.2297975     6.046690  4.075369       2.116812  1.703941  0.7815957 1.866058  0.5377706 -0.1621180     0.9487302 
1 1 1 10 7  -25 o 2.903129  0.3753700 9.713707       2.011323  9.247529       3.397077  9.965336       2.495800  2.763147  0.6288481 3.043111  0.4100738 -0.2799640     0.7507400 
1 1 1 10 7  -24 o 1.186162  0.3805805 -0.7332396     1.871128  -0.5507262     3.153632  -0.8323977     2.324490  1.288193  0.5804205 1.084132  0.4924205 0.2040614      0.7611609 
1 1 1 10 7  -23 f 4.269748  0.2907804 20.41887       2.286778  17.27696       3.891120  22.07657       2.826375  3.940290  0.4937606 4.599206  0.3072677 -0.6589162     0.5815609 
1 1 1 10 7  -22 o 1.016487  0.3345548 -2.705624      1.806361  -6.258770      2.702360  0.1642410      2.428663  0.8198491 0.4088267 1.213125  0.5296871 -0.3932760     0.6691096 
1 1 1 10 7  -21 o 4.148944  0.3214724 19.02665       2.658866  17.61370       3.788103  20.39872       3.732914  3.978010  0.4761303 4.319877  0.4320625 -0.3418667     0.6429449 
1 1 1 10 7  -20 o 2.799823  0.4015929 9.257552       2.168124  10.23260       3.197017  8.427235       2.950214  2.942338  0.5638023 2.657307  0.5720441 0.2850308      0.8031858 
1 1 1 10 7  -19 o 3.322756  0.5062906 12.43226       3.364560  0.000000       0.000000  12.43226       3.364560  ?         ?         3.322756  0.5062906 ?              ?         
1 1 1 10 7  -18 o 2.176322  0.6388614 5.853016       2.962946  0.000000       0.000000  5.853016       2.962946  ?         ?         2.176322  0.6388614 ?              ?         
1 1 1 10 7  -17 o 1.687684  0.4217184 2.920156       1.865122  1.340449       2.566784  4.687303       2.714798  1.398321  0.5737217 1.977046  0.6182467 -0.5787259     0.8434367 
1 1 1 10 7  -16 o 1.598058  0.5978552 2.581357       2.574943  2.581357       2.574943  0.000000       0.000000  1.598058  0.5978552 ?         ?         ?              ?         
1 1 1 10 7  -15 f 2.635688  0.3923563 8.104383       2.057185  10.98063       2.893108  5.162839       2.925765  3.188322  0.4537038 2.083054  0.6402552 1.105268       0.7847126 
1 1 1 10 7  -14 o 1.263951  0.3833382 0.1644130      1.762790  1.236180       2.565992  -0.7934669     2.425832  1.402491  0.5743242 1.125410  0.5078822 0.2770814      0.7666763 
1 1 1 10 7  -13 o 4.742311  0.3881774 23.63988       3.681716  0.000000       0.000000  23.63988       3.681716  ?         ?         4.742311  0.3881774 ?              ?         
1 1 1 10 7  -12 o 3.120790  0.3875552 10.89548       2.324585  8.340232       3.247974  13.57888       3.328423  2.681366  0.6182955 3.560213  0.4674471 -0.8788466     0.7751104 
1 1 1 10 7  -11 o 1.260259  0.5681370 -0.8978640     3.026263  -0.8978640     3.026263  0.000000       0.000000  1.260259  0.5681370 ?         ?         ?              ?         
1 1 1 10 7  -10 o 1.427426  0.6070460 0.6747681      3.030783  0.6747681      3.030783  0.000000       0.000000  1.427426  0.6070460 ?         ?         ?              ?         
1 1 1 10 7  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 7  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 7  -7  o 1.744475  0.6496563 2.979852       3.033678  2.979852       3.033678  0.000000       0.000000  1.744475  0.6496563 ?         ?         ?              ?         
1 1 1 10 7  -6  o 1.761242  0.7118518 2.401219       3.881068  0.000000       0.000000  2.401219       3.881068  ?         ?         1.761242  0.7118518 ?              ?         
1 1 1 10 7  -5  o 2.835315  0.4011700 9.311110       2.153276  7.484595       3.457005  10.46895       2.752414  2.523763  0.6726777 3.146866  0.4373262 -0.6231029     0.8023400 
1 1 1 10 7  -4  o 1.737825  0.4279427 2.653383       1.840675  5.062321       3.044637  1.265749       2.310787  2.100054  0.6544036 1.375596  0.5516302 0.7244580      0.8558854 
1 1 1 10 7  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 7  -2  o 1.097777  0.3439549 -0.7272429     1.507492  0.5168979      2.309640  -1.650639      1.989773  1.265498  0.5336299 0.9300565 0.4341187 0.3354414      0.6879098 
1 1 1 10 7  -1  o 1.813423  0.7215367 2.802483       3.922260  2.802483       3.922260  0.000000       0.000000  1.813423  0.7215367 ?         ?         ?              ?         
1 1 1 10 7  0   o 3.065867  0.7242532 11.21584       4.370251  11.21584       4.370251  0.000000       0.000000  3.065867  0.7242532 ?         ?         ?              ?         
1 1 1 10 7  1   o 2.655535  0.4540572 8.539406       2.446666  5.933093       4.007959  10.08758       3.089016  2.249921  0.7550492 3.061150  0.5045515 -0.8112292     0.9081143 
1 1 1 10 7  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 7  3   o 1.937128  0.4767557 4.040473       2.181978  4.174705       3.788082  3.973822       2.669276  1.983112  0.7282556 1.891145  0.6154900 0.9196699E-01  0.9535114 
1 1 1 10 7  4   o 1.584762  0.4771191 0.8513161      2.699005  2.040109       3.642833  -0.5954736     4.018731  1.688181  0.6870009 1.481343  0.6622692 0.2068379      0.9542382 
1 1 1 10 7  5   o 1.161642  0.5073987 -0.1379350     2.230441  0.000000       0.000000  -0.1379350     2.230441  ?         ?         1.161642  0.5073987 ?              ?         
1 1 1 10 7  6   o 1.359091  0.3683439 1.432101       1.488959  2.437913       1.796262  -0.7766657     2.661867  1.524115  0.5053372 1.194067  0.5360442 0.3300476      0.7366879 
1 1 1 10 7  7   o 3.289635  0.3996826 11.63955       2.329765  12.91787       4.358741  11.12827       2.756578  3.329860  0.6775454 3.249409  0.4241660 0.8045125E-01  0.7993651 
1 1 1 10 7  8   o 3.206652  0.4123635 12.01398       2.145277  10.43725       4.385857  12.50986       2.459594  2.941401  0.7447866 3.471903  0.3542141 -0.5305018     0.8247271 
1 1 1 10 7  9   o 1.768976  0.6965680 2.725368       3.620394  0.000000       0.000000  2.725368       3.620394  ?         ?         1.768976  0.6965680 ?              ?         
1 1 1 10 7  10  o 1.725835  0.4428437 3.117570       1.978819  0.4083891      4.056705  3.963459       2.266789  1.572577  0.6856616 1.879093  0.5606340 -0.3065158     0.8856874 
1 1 1 10 7  11  o 2.866635  0.4165249 10.25219       2.044083  7.199124       4.025042  11.31323       2.372839  2.436767  0.7512937 3.296504  0.3599024 -0.8597374     0.8330498 
1 1 1 10 7  12  o 1.657847  0.7030905 1.374032       4.046475  1.374032       4.046475  0.000000       0.000000  1.657847  0.7030905 ?         ?         ?              ?         
1 1 1 10 7  13  o 2.134336  0.4972700 5.398015       2.474176  4.617397       3.834618  5.954782       3.238466  2.028252  0.7345470 2.240419  0.6704852 -0.2121663     0.9945400 
1 1 1 10 7  14  o 1.541249  0.4459904 1.651437       2.186296  1.612133       3.116395  1.689529       3.067955  1.539772  0.6320111 1.542726  0.6294377 -0.2954006E-02 0.8919809 
1 1 1 10 7  15  o 3.162856  0.5683212 11.47859       3.462889  11.47859       3.462889  0.000000       0.000000  3.162856  0.5683212 ?         ?         ?              ?         
1 1 1 10 7  16  o 2.791555  0.5760739 11.22273       3.621534  6.728290       6.616403  13.14525       4.327324  2.298498  0.9292900 3.284613  0.6810763 -0.9861143     1.152148  
1 1 1 10 7  17  o 1.323990  0.4274406 -0.9985058     2.510858  -1.237341      3.734141  -0.8014073     3.392213  1.336716  0.6135417 1.311263  0.5953054 0.2545309E-01  0.8548813 
1 1 1 10 7  18  o 1.272562  0.5654244 -0.1267959     2.882271  0.000000       0.000000  -0.1267959     2.882271  ?         ?         1.272562  0.5654244 ?              ?         
1 1 1 10 7  19  o 1.981231  0.4922785 4.920815       2.430492  3.879670       4.074673  5.495848       3.028189  1.863811  0.7373647 2.098651  0.6524152 -0.2348406     0.9845569 
1 1 1 10 7  20  o 1.546794  0.4479175 2.024812       2.189357  0.3031113      4.009995  2.755986       2.613216  1.486842  0.6633666 1.606745  0.6020507 -0.1199032     0.8958350 
1 1 1 10 7  21  o 1.509628  0.4475535 1.466035       2.199162  2.454111       3.652857  0.9043077      2.754231  1.659772  0.6831049 1.359484  0.5784325 0.3002880      0.8951069 
1 1 1 10 7  22  o 1.741632  0.4504845 3.217890       1.946596  4.341253       3.409989  2.674861       2.370851  1.904045  0.6922057 1.579220  0.5767117 0.3248256      0.9009690 
1 1 1 10 7  23  o 1.869793  0.5392448 4.092269       2.127728  0.000000       0.000000  4.092269       2.127728  ?         ?         1.869793  0.5392448 ?              ?         
1 1 1 10 7  24  o 2.272363  0.5271594 5.050173       1.969085  9.700842       5.923496  4.472418       2.087815  2.583537  0.9155839 1.961188  0.5227754 0.6223491      1.054319  
1 1 1 10 7  25  o 2.054904  0.5081152 2.950818       2.224201  10.49731       5.120583  1.195893       2.469313  2.749241  0.8473516 1.360565  0.5609985 1.388676       1.016230  
1 1 1 10 7  26  o 1.359901  0.4211287 0.7539220      1.927580  -6.695292      5.701373  1.715296       2.048191  1.345273  0.6555579 1.374530  0.5288115 -0.2925730E-01 0.8422575 
1 1 1 10 7  27  o 1.176165  0.3819933 -1.305168      2.057778  -0.2779794     3.010380  -2.206086      2.819286  1.277948  0.5721314 1.074383  0.5063016 0.2035649      0.7639866 
1 1 1 10 7  28  o 2.202151  0.6079152 6.764074       4.057880  3.714993       6.008582  9.320890       5.502212  1.924294  0.8368016 2.480009  0.8820468 -0.5557144     1.215830  
1 1 1 10 7  29  o 2.093301  0.5336520 6.091813       2.769809  6.352670       3.208649  5.329021       5.486863  2.190331  0.6700391 1.996271  0.8307740 0.1940603      1.067304  
1 1 1 10 7  30  o 1.447743  0.4520642 1.138264       2.458595  2.097616       2.773893  -2.376705      5.309596  1.476191  0.5999714 1.419294  0.6763744 0.5689704E-01  0.9041284 
1 1 1 10 7  31  o 1.522131  0.4918589 -0.7585118     3.391011  -4.498347      4.430360  4.531621       5.269217  1.192323  0.5803358 1.851939  0.7942990 -0.6596159     0.9837177 
1 1 1 10 7  32  o 1.947667  0.5813227 5.673211       3.797450  5.298131       4.763531  6.327201       6.290026  1.906329  0.7817979 1.989005  0.8605442 -0.8267641E-01 1.162645  
1 1 1 10 7  33  o 1.493785  0.5008769 -1.091251      3.934494  -2.201260      5.139021  0.4809633      6.116080  1.382434  0.6606331 1.605137  0.7530435 -0.2227032     1.001754  
1 1 1 10 7  34  o 1.830518  0.4949537 4.609102       2.352568  4.843640       2.590528  3.505549       5.619255  1.907656  0.6049371 1.753380  0.7835610 0.1542760      0.9899074 
1 1 1 10 7  35  o 1.846174  0.4164976 4.524097       1.783442  3.411713       2.573413  5.552085       2.473867  1.634884  0.6002652 2.057464  0.5775489 -0.4225802     0.8329952 
1 1 1 10 7  36  o 4.133065  0.2378448 18.70811       1.962580  17.85762       2.806636  19.52188       2.745392  4.028137  0.3483790 4.237993  0.3239023 -0.2098560     0.4756896 
1 1 1 10 7  37  o 1.430473  0.4031022 2.036357       1.947269  -0.9420167     3.184386  3.815307       2.461035  1.174461  0.5485297 1.686486  0.5908306 -0.5120256     0.8062044 
1 1 1 10 7  38  o 1.296157  0.3833980 1.495356       1.663905  1.798589       2.418667  1.222905       2.292622  1.343167  0.5546584 1.249147  0.5294620 0.9402061E-01  0.7667959 
1 1 1 10 7  39  o 1.898406  0.4028015 4.882009       1.837950  7.405874       2.598476  2.355118       2.600034  2.366690  0.5580504 1.430121  0.5810130 0.9365695      0.8056031 
1 1 1 10 7  40  o 1.460471  0.4237961 2.514748       2.025980  3.290032       2.656414  1.436738       3.132398  1.565583  0.6022533 1.355360  0.5964088 0.2102231      0.8475922 
1 1 1 10 7  41  o 1.341920  0.3976284 1.817838       1.809860  2.621704       2.618032  1.082018       2.504778  1.447374  0.5847754 1.236467  0.5389538 0.2109075      0.7952569 
1 1 1 10 7  42  o 1.180025  0.3565567 -0.4711929E-02 1.716705  3.192338       2.436556  -3.156151      2.419112  1.505954  0.5773907 0.8540963 0.4185100 0.6518581      0.7131133 
1 1 1 10 7  43  o 1.026440  0.3407417 -0.6859546     1.778988  -0.1116362     2.542104  -1.237162      2.490429  1.075941  0.4982649 0.9769395 0.4649212 0.9900171E-01  0.6814834 
1 1 1 10 7  44  o 1.038951  0.3525357 -1.342358      1.978531  -2.340493      2.467239  0.4560127      3.311739  0.8884125 0.4325592 1.189490  0.5567929 -0.3010771     0.7050714 
1 1 1 10 8  -41 o 1.208548  0.3914171 0.9897472      2.127126  0.9470163      2.876296  1.041327       3.160117  1.192876  0.5441036 1.224220  0.5628328 -0.3134382E-01 0.7828343 
1 1 1 10 8  -40 o 1.374069  0.4123138 2.490931       2.068258  -0.2758201     4.166344  3.395721       2.382560  1.240520  0.5933757 1.507618  0.5726396 -0.2670975     0.8246277 
1 1 1 10 8  -39 o 1.131300  0.3673835 -0.2554063     1.874382  1.368901       2.913012  -1.403095      2.448614  1.287791  0.5704889 0.9748089 0.4630602 0.3129820      0.7347669 
1 1 1 10 8  -38 f 1.078580  0.3566854 -0.7209828     1.838075  -0.9072370     3.118365  -0.6218188     2.275364  1.137829  0.5350549 1.019332  0.4718201 0.1184971      0.7133709 
1 1 1 10 8  -37 o 1.238158  0.3814589 0.9696804      1.794294  0.1134724      2.764304  1.593070       2.358717  1.180230  0.5364234 1.296087  0.5424883 -0.1158565     0.7629179 
1 1 1 10 8  -36 o 1.505471  0.4082314 2.811630       1.823054  1.254125       2.754041  4.026402       2.432222  1.302479  0.5664634 1.708463  0.5879888 -0.4059839     0.8164629 
1 1 1 10 8  -35 o 1.512300  0.4383890 2.513343       2.217633  0.6598602      3.147166  4.341230       3.125360  1.292509  0.5813316 1.732091  0.6563483 -0.4395827     0.8767779 
1 1 1 10 8  -34 o 1.856236  0.4686185 4.278846       2.117240  2.613768       2.555405  7.924498       3.781203  1.478720  0.5842783 2.233753  0.7328246 -0.7550329     0.9372370 
1 1 1 10 8  -33 o 1.961840  0.5624267 5.432593       2.882417  4.398156       3.201158  9.864817       6.626221  1.762916  0.6651671 2.160764  0.9071096 -0.3978475     1.124853  
1 1 1 10 8  -32 o 1.452108  0.4288103 2.049986       2.003905  1.829292       2.484043  2.461258       3.391011  1.374936  0.5642948 1.529279  0.6458209 -0.1543430     0.8576207 
1 1 1 10 8  -31 f 1.091630  0.3501330 -0.3515078     1.655681  -0.4713476     2.376636  -0.2385045     2.307852  1.086625  0.4952328 1.096635  0.4950928 -0.1001036E-01 0.7002660 
1 1 1 10 8  -30 o 1.116825  0.3531272 -0.4405262     1.676264  -1.957993      2.344580  1.146211       2.397496  0.9523149 0.4525909 1.281336  0.5421777 -0.3290208     0.7062543 
1 1 1 10 8  -29 f 1.785008  0.4316098 4.084296       1.997917  2.033226       2.894487  5.950802       2.761188  1.458496  0.6048876 2.111520  0.6158403 -0.6530242     0.8632197 
1 1 1 10 8  -28 o 3.986045  0.2884710 17.97689       2.165389  17.21577       3.662236  18.38601       2.685021  3.841288  0.4766939 4.130803  0.3249999 -0.2895155     0.5769419 
1 1 1 10 8  -27 f 1.511777  0.4754842 1.580985       2.196961  1.671835       6.076963  1.567325       2.356336  1.681376  0.7757281 1.342179  0.5500787 0.3391961      0.9509683 
1 1 1 10 8  -26 o 1.350133  0.4307846 0.7875828      1.997958  -4.522354      6.105293  1.424441       2.114381  1.405277  0.6833583 1.294988  0.5247121 0.1102887      0.8615692 
1 1 1 10 8  -25 o 2.832942  0.5304489 11.58841       2.814359  10.67010       6.480341  11.80188       3.124385  2.462163  0.9421957 3.203722  0.4876179 -0.7415595     1.060898  
1 1 1 10 8  -24 o 2.647614  0.5189823 9.147868       2.346336  9.972198       6.443731  9.021865       2.519286  2.448517  0.9389210 2.846712  0.4424905 -0.3981948     1.037965  
1 1 1 10 8  -23 o 1.935925  0.5140828 2.077466       2.336383  10.39013       5.362788  0.1300566      2.595668  2.637713  0.8730884 1.234136  0.5429928 1.403578       1.028166  
1 1 1 10 8  -22 o 1.986459  0.5292345 4.431367       2.496402  4.049764       2.810049  5.860245       5.437577  1.842334  0.6321279 2.130585  0.8489822 -0.2882506     1.058469  
1 1 1 10 8  -21 o 1.753553  0.4537352 3.146197       2.149305  1.514194       2.894363  5.152424       3.209095  1.465621  0.6061140 2.041485  0.6753727 -0.5758648     0.9074703 
1 1 1 10 8  -20 o 3.106003  0.6213744 10.00126       3.057857  20.97043       8.234858  8.246842       3.293328  3.615199  1.066143  2.596807  0.6385643 1.018393       1.242749  
1 1 1 10 8  -19 o 2.345085  0.3932644 6.389839       2.110026  10.87172       3.009766  2.058051       2.958939  3.138683  0.4794632 1.551487  0.6234922 1.587196       0.7865287 
1 1 1 10 8  -18 o 1.231161  0.3886504 -0.7112389     2.029180  -2.610071      2.984780  0.9205740      2.766969  1.087901  0.5151711 1.374421  0.5820612 -0.2865204     0.7773008 
1 1 1 10 8  -17 o 2.088333  0.6212215 5.306546       2.786258  0.000000       0.000000  5.306546       2.786258  ?         ?         2.088333  0.6212215 ?              ?         
1 1 1 10 8  -16 o 1.518994  0.4330312 0.9564681      2.260197  -2.136299      3.154057  4.221083       3.240499  1.153847  0.5411481 1.884141  0.6761826 -0.7302947     0.8660625 
1 1 1 10 8  -15 o 1.317828  0.4165497 -0.4905913     2.316988  1.112481       3.171427  -2.325746      3.393240  1.450578  0.6190268 1.185079  0.5575485 0.2654992      0.8330993 
1 1 1 10 8  -14 o 1.596878  0.4306819 0.3868651      2.221710  6.211609       3.585521  -3.243317      2.830597  2.189300  0.7133862 1.004456  0.4827294 1.184844       0.8613637 
1 1 1 10 8  -13 f 3.161925  0.5048605 11.27831       3.192662  0.000000       0.000000  11.27831       3.192662  ?         ?         3.161925  0.5048605 ?              ?         
1 1 1 10 8  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 8  -11 o 2.105526  0.4859868 5.518024       2.339346  6.524364       3.573489  4.763329       3.094613  2.245375  0.7103338 1.965677  0.6634445 0.2796975      0.9719735 
1 1 1 10 8  -10 o 1.318971  0.4115493 0.3471448E-01  2.155651  -1.214433      3.273233  0.9914253      2.864577  1.246512  0.5729839 1.391430  0.5909153 -0.1449183     0.8230987 
1 1 1 10 8  -9  f 1.561168  0.4256692 2.346557       1.966425  0.3396348      3.328611  3.422477       2.437181  1.397807  0.6149524 1.724529  0.5887365 -0.3267218     0.8513384 
1 1 1 10 8  -8  o 4.117069  0.4112105 18.27371       3.385964  0.000000       0.000000  18.27371       3.385964  ?         ?         4.117069  0.4112105 ?              ?         
1 1 1 10 8  -7  o 3.034853  0.5045061 11.12975       2.949792  9.283391       3.726433  14.22822       4.827354  2.726832  0.6843647 3.342875  0.7414516 -0.6160429     1.009012  
1 1 1 10 8  -6  o 1.257596  0.5921647 -2.673865      3.842483  0.000000       0.000000  -2.673865      3.842483  ?         ?         1.257596  0.5921647 ?              ?         
1 1 1 10 8  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 8  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 8  -3  o 2.494144  0.5542989 7.215131       2.693268  7.215131       2.693268  0.000000       0.000000  2.494144  0.5542989 ?         ?         ?              ?         
1 1 1 10 8  -2  o 1.834450  0.7236826 3.389508       3.914465  3.389508       3.914465  0.000000       0.000000  1.834450  0.7236826 ?         ?         ?              ?         
1 1 1 10 8  -1  o 1.767715  0.4431131 2.592215       2.209695  6.210020       3.295453  -0.3631267     2.978492  2.252646  0.6768600 1.282784  0.5720643 0.9698622      0.8862263 
1 1 1 10 8  0   o 2.673069  0.5226002 8.125836       2.693765  8.125836       2.693765  0.000000       0.000000  2.673069  0.5226002 ?         ?         ?              ?         
1 1 1 10 8  1   o 2.263237  0.7068630 6.341866       3.550063  6.341866       3.550063  0.000000       0.000000  2.263237  0.7068630 ?         ?         ?              ?         
1 1 1 10 8  2   o 1.766746  0.4929945 1.757283       2.794722  -1.572798      3.702454  6.167395       4.260760  1.315788  0.6065112 2.217705  0.7773791 -0.9019173     0.9859889 
1 1 1 10 8  3   o 1.950449  0.4347637 3.931240       2.193140  0.5292637      3.044052  7.603059       3.162474  1.386276  0.5992123 2.514622  0.6300971 -1.128347      0.8695273 
1 1 1 10 8  4   o 1.858399  0.5090380 3.673185       2.697940  3.503609       3.784340  3.848456       3.847368  1.833954  0.7150903 1.882843  0.7246548 -0.4888892E-01 1.018076  
1 1 1 10 8  5   o 3.880020  0.3893925 18.36881       2.466684  14.14256       4.606330  20.06798       2.920756  3.383231  0.7036868 4.376808  0.3336628 -0.9935768     0.7787850 
1 1 1 10 8  6   o 1.978971  0.4498071 4.898243       2.035234  2.888029       3.959077  5.620285       2.372760  1.764003  0.7168415 2.193940  0.5435477 -0.4299375     0.8996143 
1 1 1 10 8  7   o 1.878604  0.4981260 3.581119       2.635339  6.223642       3.932283  1.426540       3.550722  2.206392  0.7478504 1.550816  0.6582081 0.6555754      0.9962520 
1 1 1 10 8  8   o 1.961297  0.4798692 4.164562       2.691876  -0.2681920     4.025449  7.750230       3.620451  1.455191  0.6557032 2.467402  0.7008216 -1.012210      0.9597384 
1 1 1 10 8  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 8  10  o 1.927896  0.4755069 3.585382       1.999176  7.162656       4.113366  2.479043       2.287523  2.319492  0.7644988 1.536300  0.5656580 0.7831919      0.9510139 
1 1 1 10 8  11  o 2.209383  0.4496386 6.403312       2.554651  0.7571044      4.154737  9.835678       3.239380  1.548060  0.6837700 2.870706  0.5840875 -1.322646      0.8992773 
1 1 1 10 8  12  o 5.612733  0.3956741 33.96957       4.441626  0.000000       0.000000  33.96957       4.441626  ?         ?         5.612733  0.3956741 ?              ?         
1 1 1 10 8  13  o 2.547470  0.5286520 8.757659       2.900306  7.620520       4.362903  9.658085       3.882332  2.359659  0.7877938 2.735281  0.7051755 -0.3756223     1.057304  
1 1 1 10 8  14  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 8  15  o 1.660702  0.4835241 2.111279       2.693067  4.068410       3.767375  0.6613830E-01  3.851151  1.873394  0.7180344 1.448009  0.6477722 0.4253845      0.9670482 
1 1 1 10 8  16  o 2.561842  0.7123404 8.453012       3.782061  0.000000       0.000000  8.453012       3.782061  ?         ?         2.561842  0.7123404 ?              ?         
1 1 1 10 8  17  o 1.771986  0.6961925 3.271811       3.608918  0.000000       0.000000  3.271811       3.608918  ?         ?         1.771986  0.6961925 ?              ?         
1 1 1 10 8  18  o 1.969953  0.4925096 4.003479       2.588621  7.628216       3.954623  1.285985       3.424138  2.422909  0.7443070 1.516996  0.6451899 0.9059137      0.9850193 
1 1 1 10 8  19  o 2.000786  0.4607253 3.640666       2.416761  8.958385       3.812501  0.6833479E-01  3.124806  2.659133  0.7053083 1.342439  0.5929684 1.316694       0.9214506 
1 1 1 10 8  20  o 2.372006  0.5814293 6.069345       2.935316  11.87916       6.198252  4.389678       3.332726  2.822365  0.9388493 1.921647  0.6861503 0.9007176      1.162859  
1 1 1 10 8  21  o 3.533245  0.4686620 13.62422       2.912469  19.19603       5.771953  11.72099       3.373415  3.842867  0.7776909 3.223623  0.5232334 0.6192434      0.9373240 
1 1 1 10 8  22  o 1.879986  0.5802074 2.011215       4.323718  6.118766       6.089451  -2.165068      6.140187  2.166747  0.8857241 1.593225  0.7497034 0.5735219      1.160415  
1 1 1 10 8  23  o 1.774927  0.5290651 0.7785925      2.568413  8.573258       6.072277  -0.9197749     2.834449  2.373049  0.9111060 1.176806  0.5380757 1.196243       1.058130  
1 1 1 10 8  24  o 4.177585  0.4946574 21.53311       3.537362  24.26938       6.848766  20.53758       4.131035  4.104407  0.8617589 4.250762  0.4859170 -0.1463552     0.9893147 
1 1 1 10 8  25  o 2.936930  0.6873979 15.20801       4.748880  16.77002       6.647239  13.57973       6.786796  3.136411  0.9652324 2.737448  0.9789739 0.3989625      1.374796  
1 1 1 10 8  26  o 1.465586  0.4454243 1.388170       2.411803  2.761799       3.341295  -0.1060169     3.484839  1.604588  0.6560295 1.326584  0.6026911 0.2780044      0.8908486 
1 1 1 10 8  27  o 1.493770  0.4471754 1.739501       2.323972  0.4772530      3.109760  3.336126       3.497485  1.316346  0.5859660 1.671195  0.6756532 -0.3548487     0.8943508 
1 1 1 10 8  28  o 2.413665  0.4639894 7.974949       2.357923  6.056519       3.290071  10.00088       3.381000  2.070768  0.6837820 2.756562  0.6273649 -0.6857932     0.9279788 
1 1 1 10 8  29  o 1.299842  0.3980384 0.8959038      1.871204  0.5735120      2.417349  1.377861       2.955638  1.214330  0.5293800 1.385355  0.5945547 -0.1710244     0.7960769 
1 1 1 10 8  30  f 1.671739  0.4184731 3.545780       1.753571  3.126079       2.436068  3.997125       2.526236  1.592585  0.5841343 1.750893  0.5993882 -0.1583087     0.8369462 
1 1 1 10 8  31  o 1.590203  0.4290500 3.105920       1.877586  3.115611       2.421255  3.091303       2.973702  1.584212  0.5821599 1.596194  0.6304168 -0.1198173E-01 0.8580999 
1 1 1 10 8  32  o 1.839854  0.4332285 5.186521       2.290574  6.767233       2.501323  -3.025850      5.701350  2.299535  0.5510755 1.380174  0.6686280 0.9193604      0.8664569 
1 1 1 10 8  33  o 1.212027  0.3831853 0.1815009      1.867115  -0.5604658     2.411418  1.292184       2.950363  1.075115  0.4933119 1.348939  0.5864872 -0.2738243     0.7663705 
1 1 1 10 8  34  o 1.668724  0.4840466 2.957310       2.016761  6.522041       5.038465  2.277211       2.200752  1.931851  0.7993756 1.405596  0.5460799 0.5262554      0.9680933 
1 1 1 10 8  35  o 1.345596  0.4106029 0.5457838      2.188927  3.771608       3.173371  -2.382150      3.023299  1.649452  0.6513054 1.041741  0.5001800 0.6077108      0.8212057 
1 1 1 10 8  36  o 1.851658  0.3964470 0.8123363      1.982486  11.95294       3.821117  -3.290993      2.319018  2.862920  0.6778361 0.8403950 0.4113627 2.022525       0.7928941 
1 1 1 10 8  37  o 1.250714  0.4332822 -4.390948      2.666319  -6.911098      3.041010  3.987139       5.544687  0.8282120 0.4159825 1.673216  0.7601924 -0.8450037     0.8665644 
1 1 1 10 8  38  o 1.698086  0.4457525 3.466428       2.493072  -1.494226      3.615658  7.962551       3.442207  1.167960  0.5570270 2.228211  0.6960618 -1.060251      0.8915049 
1 1 1 10 8  39  o 1.173247  0.3909898 -0.5804663     2.372173  -0.5803028     3.228480  -0.5806583     3.497118  1.156932  0.5441607 1.189562  0.5615880 -0.3262949E-01 0.7819795 
1 1 1 10 8  40  o 1.457725  0.4228616 1.053645       2.133674  -2.352808      2.638973  7.484237       3.625845  0.9305779 0.4517701 1.984873  0.7149485 -1.054295      0.8457232 
1 1 1 10 8  41  o 1.347102  0.4355738 2.206934       2.336858  2.527970       2.492067  -0.1321841     6.726807  1.347280  0.5602206 1.346924  0.6671216 0.3563166E-03  0.8711477 
1 1 1 10 9  -38 o 1.291094  0.3872959 0.9386614      1.898421  4.915772       2.935082  -1.921919      2.489221  1.664475  0.6347720 0.9177126 0.4439110 0.7467625      0.7745918 
1 1 1 10 9  -37 o 1.194040  0.3845111 0.7155580      1.935772  2.009171       3.218057  -0.1793916E-01 2.423208  1.326218  0.5927960 1.061862  0.4898858 0.2643561      0.7690222 
1 1 1 10 9  -36 o 1.737202  0.3997385 4.084374       1.806951  7.379999       2.703167  1.422242       2.429511  2.237486  0.5940988 1.236917  0.5349860 1.000569       0.7994770 
1 1 1 10 9  -35 o 1.151891  0.3658496 0.2476287      1.786968  1.390010       2.546754  -0.8602495     2.507999  1.267928  0.5480713 1.035854  0.4847696 0.2320741      0.7316992 
1 1 1 10 9  -34 o 1.116166  0.3678316 -0.7646247     2.001251  -1.457380      2.720665  0.5211998E-01  2.954120  1.037338  0.4914072 1.194994  0.5474664 -0.1576558     0.7356633 
1 1 1 10 9  -33 f 1.769881  0.5263712 4.886685       2.959389  4.620594       3.407649  5.703207       5.969301  1.744924  0.6790681 1.794837  0.8044457 -0.4991341E-01 1.052742  
1 1 1 10 9  -32 f 2.383767  0.4615291 7.179662       2.175145  4.930209       2.596720  12.47010       3.982284  1.866225  0.6070520 2.901310  0.6953591 -1.035085      0.9230582 
1 1 1 10 9  -31 o 2.226909  0.4040290 7.768227       2.140970  9.876088       2.556493  2.818236       3.917652  2.895058  0.4415271 1.558761  0.6767656 1.336298       0.8080580 
1 1 1 10 9  -30 o 1.488033  0.4385488 2.483446       2.167243  2.281747       3.042819  2.691120       3.087559  1.461546  0.6141952 1.514520  0.6261504 -0.5297410E-01 0.8770975 
1 1 1 10 9  -29 o 1.835589  0.4520290 4.531540       1.972486  5.925412       3.292392  3.751136       2.463542  1.993149  0.6842121 1.678029  0.5909101 0.3151197      0.9040580 
1 1 1 10 9  -28 o 1.455893  0.4094446 1.621901       1.822862  4.590427       3.013254  -0.9150939E-01 2.289265  1.809595  0.6517661 1.102191  0.4957625 0.7074037      0.8188892 
1 1 1 10 9  -27 o 1.675168  0.4317351 3.483827       1.830582  4.595374       2.999277  2.823940       2.310935  1.823561  0.6509423 1.526775  0.5673226 0.2967856      0.8634702 
1 1 1 10 9  -26 o 1.745287  0.4453219 3.817204       1.973726  5.386592       3.136394  2.788198       2.539652  1.955785  0.6678697 1.534789  0.5892336 0.4209964      0.8906437 
1 1 1 10 9  -25 o 1.789832  0.4381117 4.692723       2.278044  -5.505891      6.485584  6.128059       2.433073  1.382444  0.6789877 2.197220  0.5538439 -0.8147757     0.8762234 
1 1 1 10 9  -24 o 1.632143  0.4869795 2.972539       2.487015  0.1654075E-02  6.362920  3.508248       2.701956  1.598799  0.7556220 1.665487  0.6145172 -0.6668806E-01 0.9739589 
1 1 1 10 9  -23 o 1.216807  0.4059431 -1.118362      2.332811  -6.565782      5.495020  0.7925408E-01  2.576515  1.245747  0.6143988 1.187868  0.5307290 0.5787945E-01  0.8118862 
1 1 1 10 9  -22 o 1.243544  0.3958878 -0.2880314E-01 2.083988  -0.7578384     3.024881  0.6298760      2.875219  1.190543  0.5485736 1.296544  0.5709426 -0.1060009     0.7917755 
1 1 1 10 9  -21 o 1.402022  0.4207445 1.116321       2.147778  -0.7581241     3.049042  2.962449       3.025924  1.198941  0.5518181 1.605104  0.6352956 -0.4061638     0.8414890 
1 1 1 10 9  -20 f 4.321838  0.3284028 20.40028       2.769656  16.89243       3.484368  26.42036       4.564620  3.854882  0.4519422 4.788795  0.4765939 -0.9339125     0.6568055 
1 1 1 10 9  -19 o 1.311240  0.4252766 -0.6185893     2.501998  -0.7804680     3.300130  -0.3997617     3.836960  1.255162  0.5763586 1.367318  0.6255011 -0.1121552     0.8505533 
1 1 1 10 9  -18 o 1.220169  0.5683747 -1.522978      3.383313  -1.522978      3.383313  0.000000       0.000000  1.220169  0.5683747 ?         ?         ?              ?         
1 1 1 10 9  -17 o 2.025413  0.4769389 5.475643       2.394226  2.972461       4.204305  6.677016       2.912641  1.742038  0.7262865 2.308786  0.6183776 -0.5667479     0.9538778 
1 1 1 10 9  -16 o 2.286437  0.5038834 6.712186       2.510190  7.754179       3.996910  6.033513       3.225690  2.399866  0.7501124 2.173008  0.6729972 0.2268579      1.007767  
1 1 1 10 9  -15 o 1.604520  0.4306972 2.186251       2.138485  -0.7422571     3.176811  4.612848       2.891792  1.266407  0.5753852 1.942633  0.6410400 -0.6762264     0.8613944 
1 1 1 10 9  -14 o 1.223008  0.4036590 -1.947455      2.426313  -2.411287      3.636802  -1.575408      3.257154  1.228936  0.5778733 1.217080  0.5637594 0.1185656E-01  0.8073179 
1 1 1 10 9  -13 o 1.437922  0.6549821 -0.7247790     4.150083  -0.7247790     4.150083  0.000000       0.000000  1.437922  0.6549821 ?         ?         ?              ?         
1 1 1 10 9  -12 o 1.418781  0.4387807 0.6146966      2.241702  -0.1332076     4.085172  0.9369344      2.681486  1.476465  0.6633567 1.361097  0.5745188 0.1153682      0.8775614 
1 1 1 10 9  -11 o 1.497111  0.6109175 1.725725       2.890613  0.000000       0.000000  1.725725       2.890613  ?         ?         1.497111  0.6109175 ?              ?         
1 1 1 10 9  -10 o 1.463136  0.4487848 0.6495474      2.429671  1.569430       3.611422  -0.1111034     3.284013  1.573443  0.6655845 1.352830  0.6021864 0.2206134      0.8975697 
1 1 1 10 9  -9  o 2.308794  0.4562857 6.776719       2.171135  5.487415       3.821695  7.391139       2.638221  2.095420  0.7361398 2.522167  0.5393372 -0.4267466     0.9125714 
1 1 1 10 9  -8  o 4.452234  0.3925624 22.63115       3.456158  22.99619       4.601711  22.15878       5.234743  4.538808  0.5069295 4.365661  0.5995361 0.1731472      0.7851249 
1 1 1 10 9  -7  o 2.652545  0.4406268 7.938628       2.212932  10.91237       3.831200  6.449762       2.710883  2.981226  0.6599876 2.323864  0.5839728 0.6573615      0.8812536 
1 1 1 10 9  -6  o 1.523108  0.4534034 1.400107       2.260508  2.169000       3.803770  0.9802904      2.810677  1.658572  0.6911003 1.387643  0.5870938 0.2709286      0.9068069 
1 1 1 10 9  -5  o 2.634702  0.4949678 8.827725       2.654367  8.496950       3.836458  9.131469       3.676343  2.570779  0.7183763 2.698625  0.6811081 -0.1278462     0.9899357 
1 1 1 10 9  -4  o 2.104711  0.4529176 5.709074       2.343172  1.959799       3.864572  7.888683       2.946572  1.638883  0.6906300 2.570539  0.5861465 -0.9316555     0.9058353 
1 1 1 10 9  -3  o 1.805922  0.6184613 3.818450       2.689578  3.818450       2.689578  0.000000       0.000000  1.805922  0.6184613 ?         ?         ?              ?         
1 1 1 10 9  -2  o 1.201243  0.5625283 -2.131942      3.386339  -2.131942      3.386339  0.000000       0.000000  1.201243  0.5625283 ?         ?         ?              ?         
1 1 1 10 9  -1  o 2.338883  0.5976235 6.610295       2.805877  6.610295       2.805877  0.000000       0.000000  2.338883  0.5976235 ?         ?         ?              ?         
1 1 1 10 9  0   o 2.686723  0.7133278 9.268230       3.897217  9.268230       3.897217  0.000000       0.000000  2.686723  0.7133278 ?         ?         ?              ?         
1 1 1 10 9  1   o 3.014033  0.4385338 10.09537       2.463310  7.857903       3.011292  14.62098       4.282649  2.553947  0.5997661 3.474119  0.6399440 -0.9201722     0.8770677 
1 1 1 10 9  2   o 2.225514  0.5848491 5.952083       2.637222  0.000000       0.000000  5.952083       2.637222  ?         ?         2.225514  0.5848491 ?              ?         
1 1 1 10 9  3   o 1.818399  0.4943621 2.666551       2.288495  1.327000       2.649449  6.602600       4.541571  1.403984  0.5802051 2.232814  0.8005857 -0.8288301     0.9887241 
1 1 1 10 9  4   o 3.198738  0.4401931 14.03841       2.332179  8.681865       4.616756  15.87362       2.702320  2.521958  0.8084121 3.875519  0.3486398 -1.353561      0.8803862 
1 1 1 10 9  5   o 1.494060  0.5963010 1.918086       2.686454  1.918086       2.686454  0.000000       0.000000  1.494060  0.5963010 ?         ?         ?              ?         
1 1 1 10 9  6   o 2.294126  0.4103457 6.272290       1.895210  7.251137       2.719916  5.348557       2.642235  2.481158  0.5612454 2.107094  0.5987805 0.3740644      0.8206915 
1 1 1 10 9  7   o 1.798858  0.4899572 2.873600       2.596820  5.893482       3.961550  0.5983405      3.438631  2.151760  0.7498491 1.445957  0.6308397 0.7058024      0.9799145 
1 1 1 10 9  8   o 3.189988  0.4912281 12.68445       3.038500  12.49506       4.469384  12.84722       4.143295  3.136587  0.7267014 3.243390  0.6611544 -0.1068029     0.9824561 
1 1 1 10 9  9   o 1.560818  0.4281826 2.346548       1.957841  -0.8157078     4.011648  3.335226       2.243116  1.413371  0.6438633 1.708266  0.5646250 -0.2948958     0.8563651 
1 1 1 10 9  10  o 1.946526  0.6608018 4.550647       3.070184  0.000000       0.000000  4.550647       3.070184  ?         ?         1.946526  0.6608018 ?              ?         
1 1 1 10 9  11  f 1.396236  0.4377011 -0.4432771     2.388680  1.916527       3.870198  -1.895350      3.035913  1.641019  0.6913100 1.151454  0.5370471 0.4895647      0.8754023 
1 1 1 10 9  12  o 2.222908  0.7752308 6.422572       4.234663  6.422572       4.234663  0.000000       0.000000  2.222908  0.7752308 ?         ?         ?              ?         
1 1 1 10 9  13  o 1.621475  0.4818514 1.297464       2.753178  3.988744       4.045847  -1.023631      3.757306  1.890311  0.7387428 1.352640  0.6188555 0.5376709      0.9637028 
1 1 1 10 9  14  f 1.592248  0.4764699 1.698212       2.632972  0.5715440      4.146795  2.459237       3.408112  1.538399  0.6811269 1.646098  0.6664537 -0.1076992     0.9529398 
1 1 1 10 9  15  o 2.054550  0.7481397 5.360034       3.985686  0.000000       0.000000  5.360034       3.985686  ?         ?         2.054550  0.7481397 ?              ?         
1 1 1 10 9  16  o 1.809627  0.5104619 3.508352       2.726420  4.235684       4.374257  3.046286       3.486502  1.907376  0.7610139 1.711879  0.6805464 0.1954969      1.020924  
1 1 1 10 9  17  f 2.573031  0.4746996 8.538640       2.469585  8.272513       3.500795  8.802265       3.484304  2.524969  0.6786478 2.621094  0.6639246 -0.9612513E-01 0.9493991 
1 1 1 10 9  18  o 1.622058  0.4703982 2.066236       2.635053  4.611054       3.595723  -0.8857830     3.872731  1.897808  0.7071779 1.346307  0.6204815 0.5515013      0.9407964 
1 1 1 10 9  19  o 2.184347  0.5591956 7.457449       3.559684  1.463223       7.128035  9.449055       4.108705  1.784524  0.8291645 2.584170  0.7505234 -0.7996459     1.118391  
1 1 1 10 9  20  o 1.495750  0.6161504 2.108974       2.975180  0.000000       0.000000  2.108974       2.975180  ?         ?         1.495750  0.6161504 ?              ?         
1 1 1 10 9  21  o 3.370362  0.5583384 17.46384       3.509762  15.35379       6.864532  18.21068       4.083927  2.830709  0.9870325 3.910014  0.5222394 -1.079304      1.116677  
1 1 1 10 9  22  o 2.144552  0.4960692 7.216911       2.675414  3.084091       5.766270  8.350670       3.020175  1.751020  0.7872842 2.538083  0.6037567 -0.7870622     0.9921384 
1 1 1 10 9  23  o 1.759287  0.4835326 4.176816       2.544583  0.2488613      5.604058  5.196975       2.855967  1.559023  0.7279837 1.959551  0.6365963 -0.4005282     0.9670652 
1 1 1 10 9  24  o 1.416632  0.4844829 -3.266833      4.132546  -1.745957      6.236608  -4.457327      5.517791  1.508453  0.7227050 1.324810  0.6454394 0.1836438      0.9689657 
1 1 1 10 9  25  o 1.073623  0.3551467 -1.355462      1.856075  -0.8149701     2.919967  -1.721911      2.404311  1.162379  0.5367846 0.9848675 0.4651655 0.1775113      0.7102934 
1 1 1 10 9  26  o 1.468946  0.3930036 0.9873412      1.777536  5.444932       2.928906  -1.611799      2.236506  1.984841  0.6446673 0.9530507 0.4496790 1.031791       0.7860071 
1 1 1 10 9  27  o 1.199571  0.3794088 -0.2078980     1.771124  1.769859       3.055435  -1.208735      2.173542  1.428478  0.6085486 0.9706638 0.4532910 0.4578145      0.7588176 
1 1 1 10 9  28  o 1.225967  0.3850591 0.4440560      1.813026  0.8777531      3.047115  0.2063726      2.255771  1.322713  0.5848377 1.129222  0.5010460 0.1934913      0.7701183 
1 1 1 10 9  29  o 2.143367  0.4381145 6.362350       1.966549  6.424359       3.106523  6.320885       2.540367  2.103384  0.6619353 2.183350  0.5741246 -0.7996607E-01 0.8762290 
1 1 1 10 9  30  f 1.138019  0.3775880 -1.919533      2.204572  -4.250109      2.964450  0.9642323      3.297558  0.9310774 0.4576536 1.344961  0.6007028 -0.4138833     0.7551759 
1 1 1 10 9  31  o 1.319040  0.4505670 -0.6136400     2.272900  -0.9048645     2.418989  1.581305       6.640973  1.036306  0.4820158 1.601773  0.7613824 -0.5654669     0.9011340 
1 1 1 10 9  32  o 1.668006  0.4945590 4.027801       2.879182  5.053533       3.178465  -0.6623350     6.796622  1.830234  0.6678475 1.505779  0.7296123 0.3244549      0.9891180 
1 1 1 10 9  33  o 1.233690  0.3898377 0.6290214      1.945741  0.6129233      2.547454  0.6515638      3.014526  1.201020  0.5327010 1.266359  0.5693185 -0.6533921E-01 0.7796755 
1 1 1 10 9  34  o 1.142940  0.3595631 -0.4221098     1.812485  -3.189013      2.606988  2.166558       2.521623  0.9034349 0.4409163 1.382446  0.5680979 -0.4790109     0.7191262 
1 1 1 10 9  35  o 2.130514  0.4033852 6.266258       1.810749  8.595782       2.707968  4.382307       2.435257  2.524005  0.5518295 1.737023  0.5885259 0.7869824      0.8067704 
1 1 1 10 9  36  o 1.301648  0.4140890 1.413444       2.273942  2.014544       2.926673  0.4978213      3.612092  1.342339  0.5838735 1.260957  0.5873418 0.8138144E-01  0.8281779 
1 1 1 10 9  37  o 1.457498  0.4346617 3.192824       2.183040  2.226590       3.006746  4.269991       3.174662  1.338668  0.5868027 1.576329  0.6413935 -0.2376602     0.8693234 
1 1 1 10 9  38  o 0.9291224 0.3181813 -2.287607      1.817825  -0.4458485     2.659707  -3.902141      2.490238  1.048826  0.4934980 0.8094190 0.4017674 0.2394069      0.6363626 
1 1 1 10 10 0   o 5.783072  0.4790598 35.50582       5.540874  35.50582       5.540874  0.000000       0.000000  5.783072  0.4790598 ?         ?         ?              ?         
1 1 1 10 10 1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 10 2   o 2.017157  0.4940228 5.427455       2.520398  6.414949       2.998906  3.052259       4.650988  2.250501  0.6373532 1.783813  0.7549934 0.4666873      0.9880457 
1 1 1 10 10 3   o 2.951249  0.4876648 11.40990       2.788046  10.56776       4.476803  11.94347       3.563453  2.759806  0.7777211 3.142693  0.5885727 -0.3828871     0.9753296 
1 1 1 10 10 4   o 1.750901  0.4337057 3.582125       2.117036  5.517336       2.694789  0.4622808      3.421583  2.101068  0.6071287 1.400733  0.6195136 0.7003349      0.8674114 
1 1 1 10 10 5   f 1.427850  0.4285528 1.301329       2.127979  1.834634       2.724911  0.4676750      3.406883  1.459468  0.5940785 1.396232  0.6178192 0.6323659E-01  0.8571056 
1 1 1 10 10 6   o 0.9953530 0.4725620 -2.262966      2.543381  0.000000       0.000000  -2.262966      2.543381  ?         ?         0.9953530 0.4725620 ?              ?         
1 1 1 10 10 7   o 1.014848  0.3480040 -3.343118      2.078557  -6.865839      3.997639  -2.037918      2.433341  1.045197  0.5170714 0.9844985 0.4659015 0.6069803E-01  0.6960079 
1 1 1 10 10 8   o 1.202188  0.5391294 -0.1838771     2.685200  0.000000       0.000000  -0.1838771     2.685200  ?         ?         1.202188  0.5391294 ?              ?         
1 1 1 10 10 9   o 1.281114  0.4088745 -0.5059623     1.948608  1.895831       3.794928  -1.365962      2.270831  1.564366  0.6726059 0.9978620 0.4650963 0.5665041      0.8177490 
1 1 1 10 10 10  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 10 10 11  f 2.386539  0.5378432 8.425181       2.916276  7.643238       4.309241  9.085910       3.961181  2.253107  0.7822381 2.519971  0.7383798 -0.2668643     1.075686  
1 1 1 10 10 12  o 3.786612  0.4438914 18.12153       3.253033  21.58074       4.789351  15.15883       4.432331  4.200507  0.5700920 3.372717  0.6805537 0.8277898      0.8877828 
1 1 1 10 10 13  o 1.428438  0.4508108 -0.3988793E-01 2.720812  3.271886       4.028312  -2.818120      3.689580  1.692428  0.7087129 1.164447  0.5573576 0.5279812      0.9016216 
1 1 1 10 10 14  o 1.555516  0.4735355 1.674533       2.676728  4.222228       4.156633  -0.1305102     3.498741  1.794285  0.7324306 1.316747  0.6004073 0.4775381      0.9470711 
1 1 1 10 10 15  o 1.355707  0.4362025 -0.3996059     2.451009  2.404661       4.204728  -1.842893      3.016509  1.607080  0.6994365 1.104335  0.5214202 0.5027448      0.8724050 
1 1 1 10 10 16  o 1.100862  0.5399616 -5.189333      4.058243  -5.189333      4.058243  0.000000       0.000000  1.100862  0.5399616 ?         ?         ?              ?         
1 1 1 10 10 17  o 2.075443  0.5497996 6.673112       3.075335  6.844193       4.545836  6.528735       4.176022  2.084140  0.7911349 2.066747  0.7636911 0.1739287E-01  1.099599  
1 1 1 10 10 18  o 1.854038  0.5348838 2.642784       2.968041  10.57196       5.673827  -0.3444325     3.482535  2.417445  0.8907437 1.290632  0.5924344 1.126812       1.069768  
1 1 1 10 10 19  o 1.075687  0.3817037 -4.321163      2.373425  -9.330599      6.359208  -3.510424      2.558286  1.253066  0.6252199 0.8983089 0.4380536 0.3547567      0.7634075 
1 1 1 10 10 20  f 3.838754  0.5309213 23.26521       3.598168  16.03607       6.493946  26.46781       4.322315  2.895101  0.9608842 4.782408  0.4518974 -1.887307      1.061843  
1 1 1 10 10 21  f 1.589930  0.7742862 -2.061409      7.917431  -2.061409      7.917431  0.000000       0.000000  1.589930  0.7742862 ?         ?         ?              ?         
1 1 1 10 10 22  o 1.484399  0.7341485 -5.428466      8.038309  -5.428466      8.038309  0.000000       0.000000  1.484399  0.7341485 ?         ?         ?              ?         
1 1 1 10 10 23  o 1.572254  0.5011255 2.171346       3.253727  1.168351       5.756851  2.642135       3.944106  1.573421  0.7357439 1.571086  0.6805791 0.2334476E-02  1.002251  
1 1 1 10 10 24  o 1.640206  0.4600691 3.171069       2.372477  5.689279       3.462762  0.9431627      3.257056  1.936115  0.6985070 1.344297  0.5989509 0.5918175      0.9201381 
1 1 1 10 10 25  o 1.800120  0.4397764 3.768101       2.225349  8.185421       3.359475  0.3144035      2.970531  2.356712  0.6769798 1.243529  0.5615261 1.113183       0.8795528 
1 1 1 10 10 26  o 1.104188  0.3663153 -1.661052      1.919058  1.038253       3.264102  -3.086977      2.372391  1.341551  0.5985249 0.8668252 0.4225111 0.4747262      0.7326307 
1 1 1 10 10 27  o 1.169394  0.3779218 -0.6342802     1.886123  1.795299       3.185516  -1.945822      2.340482  1.404792  0.6100891 0.9339961 0.4461958 0.4707962      0.7558435 
1 1 1 10 10 28  o 1.406385  0.4310105 1.716229       2.324627  3.026913       3.046018  -0.1119024     3.597387  1.537587  0.6272442 1.275182  0.5913076 0.2624056      0.8620209 
1 1 1 10 10 29  o 2.184167  0.5031822 7.714032       2.519139  7.759787       3.259355  7.646149       3.970061  2.260098  0.6717994 2.108235  0.7493030 0.1518629      1.006364  
1 1 1 10 10 30  f 1.882897  0.4857319 5.751039       2.377269  5.793648       3.239554  5.701320       3.499393  1.904311  0.6768599 1.861483  0.6968520 0.4282880E-01  0.9714639 
1 1 1 10 10 31  o 1.295584  0.4403792 -0.2002508     2.793026  0.2610509      3.047404  -2.622464      6.983026  1.206377  0.5539175 1.384791  0.6847706 -0.1784139     0.8807583 
1 1 1 10 10 32  o 1.295233  0.4024788 1.083422       1.973002  3.783427       3.254191  -0.4859925     2.481016  1.546882  0.6414444 1.043583  0.4863186 0.5032998      0.8049576 
1 1 1 10 10 33  o 1.072505  0.3817641 -4.134953      2.839326  -5.950793      6.606307  -3.723534      3.144573  1.206539  0.6069686 0.9384721 0.4632110 0.2680668      0.7635282 
1 1 1 10 10 34  o 1.114718  0.3777562 -0.8285047     2.411777  -1.648077      3.746840  -0.2487072     3.151445  1.105608  0.5371031 1.123828  0.5313373 -0.1822090E-01 0.7555124 
1 1 1 11 0  -54 o 2.648190  1.063526  11.26599       6.616806  0.000000       0.000000  11.26599       6.616806  2.648190  1.063526  2.648190  1.063526  0.000000       0.000000  
1 1 1 11 0  -53 o 2.302797  0.6780103 6.802758       4.021301  3.763369       5.277844  11.00905       6.208875  1.807223  0.8340951 2.798370  1.069148  0.000000       0.000000  
1 1 1 11 0  -52 o 3.144651  0.5929744 10.82398       2.801460  8.742015       5.335983  11.61622       3.291598  2.726692  1.010577  3.562610  0.6206520 0.000000       0.000000  
1 1 1 11 0  -51 o 1.888361  0.5548835 3.082423       2.424630  3.602235       5.022632  2.924479       2.768591  1.939133  0.8536548 1.837590  0.7091237 0.000000       0.000000  
1 1 1 11 0  -50 o 1.476630  0.6903104 0.8075603      3.714396  0.000000       0.000000  0.8075603      3.714396  1.476630  0.6903104 1.476630  0.6903104 0.000000       0.000000  
1 1 1 11 0  -49 o 1.393616  0.4823917 -0.1462784     2.875101  -2.857014      4.758004  1.412787       3.608389  1.213284  0.6552711 1.573948  0.7081150 0.000000       0.000000  
1 1 1 11 0  -48 o 1.652263  0.7047322 1.910465       3.224502  0.000000       0.000000  1.910465       3.224502  1.652263  0.7047322 1.652263  0.7047322 0.000000       0.000000  
1 1 1 11 0  -47 o 2.436974  0.6406751 5.564243       2.981767  6.028875       4.911125  5.292969       3.752582  2.468349  0.9477022 2.405598  0.8623914 0.000000       0.000000  
1 1 1 11 0  -46 o 2.077429  0.5904976 3.828393       2.879564  2.869998       4.808969  4.364105       3.595384  1.932848  0.8428808 2.222010  0.8272254 0.000000       0.000000  
1 1 1 11 0  -45 o 1.028688  0.3952548 -1.336971      2.118595  -8.396712      4.463704  0.7158166      2.406983  0.7234508 0.5271432 1.333926  0.5890887 0.000000       0.000000  
1 1 1 11 0  -44 o 2.566391  0.5971164 5.428785       2.243407  6.754564       4.276785  4.925506       2.635034  2.710351  0.9350460 2.422430  0.7428870 0.000000       0.000000  
1 1 1 11 0  -43 o 1.819227  0.7882665 2.136629       4.154693  2.136629       4.154693  0.000000       0.000000  1.819227  0.7882665 1.819227  0.7882665 0.000000       0.000000  
1 1 1 11 0  -42 o 2.446818  0.9307694 5.199022       4.677654  5.199022       4.677654  0.000000       0.000000  2.446818  0.9307694 2.446818  0.9307694 0.000000       0.000000  
1 1 1 11 0  -41 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -40 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -39 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -38 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -37 o 1.333777  0.6721053 -1.648988      4.178666  0.000000       0.000000  -1.648988      4.178666  1.333777  0.6721053 1.333777  0.6721053 0.000000       0.000000  
1 1 1 11 0  -36 o 2.475756  0.8850682 5.062605       3.942512  0.000000       0.000000  5.062605       3.942512  2.475756  0.8850682 2.475756  0.8850682 0.000000       0.000000  
1 1 1 11 0  -35 o 6.377839  0.4906322 43.47337       6.173174  43.47337       6.173174  0.000000       0.000000  6.377839  0.4906322 6.377839  0.4906322 0.000000       0.000000  
1 1 1 11 0  -34 f 3.034966  0.9764309 7.612591       4.542821  0.000000       0.000000  7.612591       4.542821  3.034966  0.9764309 3.034966  0.9764309 0.000000       0.000000  
1 1 1 11 0  -33 o 2.487401  0.6496215 4.763504       3.145341  3.701691       4.510101  5.768945       4.388750  2.280329  0.8943467 2.694474  0.9424310 0.000000       0.000000  
1 1 1 11 0  -32 o 3.594717  0.5994123 11.97490       3.478477  5.722920       5.173965  17.13149       4.698895  2.704279  0.9977290 4.485155  0.6646179 0.000000       0.000000  
1 1 1 11 0  -31 o 2.925051  0.6789622 6.865209       3.169434  5.735702       4.469215  8.007997       4.495413  2.701074  0.9493509 3.149028  0.9709231 0.000000       0.000000  
1 1 1 11 0  -30 o 2.292908  0.6206325 3.730013       3.030657  2.109035       4.267094  5.380036       4.305152  1.964841  0.8236013 2.620975  0.9286657 0.000000       0.000000  
1 1 1 11 0  -29 o 2.463236  0.8549160 4.738900       3.591109  0.000000       0.000000  4.738900       3.591109  2.463236  0.8549160 2.463236  0.8549160 0.000000       0.000000  
1 1 1 11 0  -28 o 4.112121  0.5714024 14.37073       3.357257  15.58783       4.731354  13.13648       4.764576  4.274846  0.7428159 3.949395  0.8684626 0.000000       0.000000  
1 1 1 11 0  -27 o 1.628758  0.5315386 -0.2730849     3.024490  -2.319850      4.063724  2.268606       4.528470  1.267484  0.6493767 1.990033  0.8416905 0.000000       0.000000  
1 1 1 11 0  -26 o 0.7078905 0.3458133 -7.376520      2.610731  -6.997464      3.698385  -7.753023      3.685909  0.7553108 0.4969951 0.6604703 0.4809814 0.000000       0.000000  
1 1 1 11 0  -25 o 0.000000  0.5961693 21.80301       5.034101  0.000000       0.000000  21.80301       5.034101  0.000000  0.5961693 0.000000  0.5961693 0.000000       0.000000  
1 1 1 11 0  -24 o 6.333732  0.4721506 41.94894       5.904543  0.000000       0.000000  41.94894       5.904543  6.333732  0.4721506 6.333732  0.4721506 0.000000       0.000000  
1 1 1 11 0  -23 o 2.669945  0.3824545 27.51369       3.755659  30.09840       5.331666  24.96810       5.291173  5.339890  0.5099107 0.000000  0.5701552 0.000000       0.000000  
1 1 1 11 0  -22 o 2.347578  0.6230266 3.818578       2.943459  4.792723       4.146101  2.828696       4.179459  2.550193  0.9088989 2.144963  0.8523799 0.000000       0.000000  
1 1 1 11 0  -21 o 5.839867  0.3494936 35.56422       3.997047  32.04200       5.623641  39.16013       5.682169  5.529446  0.5190268 6.150287  0.4681819 0.000000       0.000000  
1 1 1 11 0  -20 o 2.227418  0.6003320 3.143482       2.841910  1.367337       3.978520  4.993925       4.060881  1.850543  0.7859170 2.604293  0.9077049 0.000000       0.000000  
1 1 1 11 0  -19 o 3.886590  1.090032  11.94141       5.900167  0.000000       0.000000  11.94141       5.900167  3.886590  1.090032  3.886590  1.090032  0.000000       0.000000  
1 1 1 11 0  -18 o 1.813354  0.7758366 1.192538       3.930202  0.000000       0.000000  1.192538       3.930202  1.813354  0.7758366 1.813354  0.7758366 0.000000       0.000000  
1 1 1 11 0  -17 o 0.000000  0.5805441 25.69640       5.494841  0.000000       0.000000  25.69640       5.494841  0.000000  0.5805441 0.000000  0.5805441 0.000000       0.000000  
1 1 1 11 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 0  4   o 0.5922488 0.4317893 -6.661456      3.021066  0.000000       0.000000  -6.661456      3.021066  0.5922488 0.4317893 0.5922488 0.4317893 0.000000       0.000000  
1 1 1 11 0  5   o 1.614405  0.7613688 -0.4027250     4.605315  0.000000       0.000000  -0.4027250     4.605315  1.614405  0.7613688 1.614405  0.7613688 0.000000       0.000000  
1 1 1 11 0  6   o 1.699607  0.5311219 14.37544       3.075389  19.76853       4.438130  9.393694       4.265517  0.000000  0.5454558 3.399213  0.9115043 0.000000       0.000000  
1 1 1 11 0  7   o 8.052834  0.3008347 67.46628       4.781170  59.91149       6.835058  74.70479       6.690453  7.586646  0.4541942 8.519021  0.3946059 0.000000       0.000000  
1 1 1 11 0  8   o 5.251378  0.4097478 27.24853       3.652011  20.62277       5.404193  32.81750       4.954504  4.903046  0.6855243 5.599710  0.4490316 0.000000       0.000000  
1 1 1 11 0  9   o 2.839776  0.3810716 26.16977       3.536012  21.68990       5.091813  30.34267       4.914265  0.3025148 0.6038780 5.377037  0.4649661 0.000000       0.000000  
1 1 1 11 0  10  o 1.827664  0.5304248 1.084279       2.639750  -2.694834      3.833365  4.492577       3.640442  1.209149  0.6244391 2.446178  0.8575999 0.000000       0.000000  
1 1 1 11 0  11  o 0.8756402 0.5035831 -5.480199      3.401838  0.000000       0.000000  -5.480199      3.401838  0.8756402 0.5035831 0.8756402 0.5035831 0.000000       0.000000  
1 1 1 11 0  12  o 11.32043  0.2837437 130.8696       6.393394  124.4990       9.164188  136.9104       8.923848  11.04238  0.4162985 11.59848  0.3856651 0.000000       0.000000  
1 1 1 11 0  13  o 3.317832  0.5930521 8.883548       2.984606  12.92661       4.343658  5.267390       4.107939  3.982411  0.7533747 2.653253  0.9161168 0.000000       0.000000  
1 1 1 11 0  14  o 1.202682  0.4321922 -2.979288      2.567198  -6.072613      3.736470  -0.2133929     3.533186  0.9171800 0.5275823 1.488184  0.6847022 0.000000       0.000000  
1 1 1 11 0  15  o 2.140904  0.5762121 2.958146       2.466832  3.434342       4.047661  2.676762       3.111437  2.269324  0.8647760 2.012483  0.7617376 0.000000       0.000000  
1 1 1 11 0  16  o 4.802348  0.5057215 22.85197       3.511288  12.83881       5.019316  32.44852       4.913789  4.002023  0.9083011 5.602672  0.4449786 0.000000       0.000000  
1 1 1 11 0  17  o 3.027779  0.6498375 7.177659       3.013542  5.284417       4.358013  8.912461       4.171675  2.680472  0.9386999 3.375086  0.8988869 0.000000       0.000000  
1 1 1 11 0  18  o 1.834122  0.5509253 1.054235       2.795892  2.958930       4.061959  -0.6605950     3.854193  2.177030  0.8509119 1.491215  0.7000170 0.000000       0.000000  
1 1 1 11 0  19  o 1.581453  0.7057815 0.3119031      3.527330  0.3119031      3.527330  0.000000       0.000000  1.581453  0.7057815 1.581453  0.7057815 0.000000       0.000000  
1 1 1 11 0  20  o 8.793383  0.4010462 78.76918       7.019698  0.000000       0.000000  78.76918       7.019698  8.793383  0.4010462 8.793383  0.4010462 0.000000       0.000000  
1 1 1 11 0  21  o 7.654043  0.3024335 59.96856       4.590625  61.02921       6.687701  59.02350       6.312760  7.714693  0.4366384 7.593392  0.4185821 0.000000       0.000000  
1 1 1 11 0  22  o 2.480456  0.6257145 4.516634       2.753900  4.378081       4.378138  4.607343       3.542469  2.475185  0.9161497 2.485726  0.8524930 0.000000       0.000000  
1 1 1 11 0  23  o 3.469987  0.8590398 9.651640       4.079602  9.651640       4.079602  0.000000       0.000000  3.469987  0.8590398 3.469987  0.8590398 0.000000       0.000000  
1 1 1 11 0  24  o 2.550055  0.4887443 6.070062       1.622976  3.754510       4.448870  6.425532       1.743105  2.315148  0.8966510 2.784961  0.3892310 0.000000       0.000000  
1 1 1 11 0  25  o 1.542223  0.4655488 1.031166       1.239150  1.286447       4.273454  1.007732       1.294777  1.819789  0.7940840 1.264657  0.4861824 0.000000       0.000000  
1 1 1 11 0  26  o 1.538936  0.5238512 8.112067       1.707495  7.793205       4.658157  8.161562       1.835238  3.077872  0.9888490 0.000000  0.3462047 0.000000       0.000000  
1 1 1 11 0  27  o 0.6976433 0.3466338 -0.5568530     1.074466  0.000000       0.000000  -0.5568530     1.074466  0.6976433 0.3466338 0.6976433 0.3466338 0.000000       0.000000  
1 1 1 11 0  28  o 2.267214  0.3419404 4.155288       1.086603  3.554256       1.567837  4.710824       1.507327  2.127838  0.5385129 2.406590  0.4215411 0.000000       0.000000  
1 1 1 11 0  29  o 0.8154112 0.4060383 -0.7701153     1.481857  0.000000       0.000000  -0.7701153     1.481857  0.8154112 0.4060383 0.8154112 0.4060383 0.000000       0.000000  
1 1 1 11 0  30  o 1.823849  0.3964507 2.576400       1.171273  1.535745       1.675361  3.571312       1.638126  1.506593  0.5632290 2.141106  0.5580910 0.000000       0.000000  
1 1 1 11 0  31  o 1.166910  0.3403137 0.6012882      1.008559  0.1452012      1.397787  1.096610       1.456669  1.007361  0.4468980 1.326458  0.5133575 0.000000       0.000000  
1 1 1 11 0  32  o 6.832837  0.2850559 50.73314       3.527768  41.59249       6.044316  55.45556       4.344515  6.284733  0.4876243 7.380941  0.2953811 0.000000       0.000000  
1 1 1 11 0  33  o 1.929145  0.5029659 2.932310       1.581063  0.9734924      4.753823  3.175932       1.676502  1.828247  0.8176571 2.030043  0.5859484 0.000000       0.000000  
1 1 1 11 0  34  o 1.837574  0.6066776 2.554201       1.763451  0.000000       0.000000  2.554201       1.763451  1.837574  0.6066776 1.837574  0.6066776 0.000000       0.000000  
1 1 1 11 0  35  o 2.397422  0.3972673 4.705309       1.335140  5.564976       1.841601  3.752830       1.938466  2.609839  0.4843552 2.185005  0.6298295 0.000000       0.000000  
1 1 1 11 0  36  o 4.121599  0.3116895 17.66788       2.535533  17.66788       2.535533  0.000000       0.000000  4.121599  0.3116895 4.121599  0.3116895 0.000000       0.000000  
1 1 1 11 0  37  o 4.639177  0.4629115 22.39265       2.801435  17.80259       5.566992  23.94917       3.241813  4.488812  0.8601612 4.789542  0.3424485 0.000000       0.000000  
1 1 1 11 0  38  o 2.078207  0.4668258 3.451304       1.499829  3.837846       1.986467  2.938787       2.287377  2.203091  0.6385669 1.953322  0.6811298 0.000000       0.000000  
1 1 1 11 0  39  o 6.510989  0.2651895 43.27205       3.440272  43.27205       3.440272  0.000000       0.000000  6.510989  0.2651895 6.510989  0.2651895 0.000000       0.000000  
1 1 1 11 0  40  o 1.185596  0.4016328 -0.5937723     1.557237  -0.9321407     1.774567  0.5394140      3.247492  0.8783902 0.4405351 1.492801  0.6716877 0.000000       0.000000  
1 1 1 11 0  41  o 2.285441  0.5149242 3.225770       1.738179  1.807422       2.018010  7.302660       3.421342  1.604586  0.6109563 2.966297  0.8290476 0.000000       0.000000  
1 1 1 11 0  42  o 1.215673  0.4165061 -0.4727755     1.572585  -0.6721870     1.731887  0.4640408      3.753805  0.9038644 0.4449404 1.527482  0.7042282 0.000000       0.000000  
1 1 1 11 0  43  o 2.259605  0.3937611 4.425834       1.461882  6.929954       2.094017  2.045046       2.041798  2.868137  0.4855195 1.651073  0.6200500 0.000000       0.000000  
1 1 1 11 0  44  o 1.325590  0.3972785 0.9132967      1.441613  1.377552       1.990332  0.4009503      2.090881  1.442890  0.5816081 1.208290  0.5413434 0.000000       0.000000  
1 1 1 11 0  45  o 1.638915  0.4760249 1.946512       1.829911  2.190406       2.127441  1.252883       3.587731  1.685937  0.6330050 1.591894  0.7111283 0.000000       0.000000  
1 1 1 11 0  46  o 2.668840  0.5855632 5.010678       2.099201  3.529383       2.404476  9.758471       4.304726  2.062087  0.7033669 3.275593  0.9363825 0.000000       0.000000  
1 1 1 11 0  47  o 2.226221  0.4307325 4.242959       1.590607  2.059089       2.184498  6.707395       2.320582  1.639614  0.6310320 2.812829  0.5864475 0.000000       0.000000  
1 1 1 11 0  48  o 2.414491  0.4735392 4.944018       1.620651  5.743648       2.307945  4.166181       2.276278  2.605176  0.6473671 2.223806  0.6912839 0.000000       0.000000  
1 1 1 11 0  49  o 1.007168  0.3502638 -0.8254024     1.538542  -2.136167      2.185708  0.4619253      2.166079  0.8015692 0.4375114 1.212767  0.5471039 0.000000       0.000000  
1 1 1 11 0  50  o 1.201921  0.3833906 0.4290769      1.504360  0.8815687      2.171537  0.1152579E-01  2.086012  1.305595  0.5678371 1.098248  0.5152811 0.000000       0.000000  
1 1 1 11 0  51  o 1.245606  0.4222426 0.1283456      1.901870  0.1773353      2.234687  -0.3674810E-03 3.622226  1.154450  0.5376603 1.336762  0.6512117 0.000000       0.000000  
1 1 1 11 0  52  o 1.965950  0.3996130 4.976704       1.953551  7.084389       2.188500  -3.288733      4.333878  2.848708  0.5266555 1.083192  0.6011623 0.000000       0.000000  
1 1 1 11 0  53  o 2.371644  0.5268176 6.393344       2.197944  7.123501       2.545381  4.252973       4.358024  2.809857  0.6593125 1.933431  0.8218603 0.000000       0.000000  
1 1 1 11 0  54  o 1.285914  0.4379390 0.6778209      1.967610  0.6918085      2.225213  0.6276832      4.212908  1.204949  0.5489757 1.366879  0.6824865 0.000000       0.000000  
1 1 1 11 1  -53 o 1.200825  0.3910528 0.2455704      2.005832  -1.309913      2.432110  3.553683       3.546832  0.9474161 0.4532244 1.454234  0.6373985 -0.5068184     0.7821056 
1 1 1 11 1  -52 f 1.516819  0.4453407 3.354102       2.138486  2.048820       2.650760  5.787138       3.619032  1.303226  0.5612454 1.730412  0.6916047 -0.4271861     0.8906814 
1 1 1 11 1  -51 o 1.664568  0.4521549 4.593401       2.260906  5.339419       2.549708  1.848582       4.890717  1.884898  0.6004106 1.444237  0.6762272 0.4406611      0.9043098 
1 1 1 11 1  -50 o 1.999500  0.6120434 5.811595       2.676757  5.811595       2.676757  0.000000       0.000000  1.999500  0.6120434 ?         ?         ?              ?         
1 1 1 11 1  -49 o 1.880507  0.5172769 4.582746       2.329232  3.383283       2.600269  9.453337       5.239813  1.584574  0.5991046 2.176439  0.8434308 -0.5918649     1.034554  
1 1 1 11 1  -48 o 1.795976  0.5184126 4.138604       2.591038  2.769433       2.981863  8.358880       5.235154  1.510537  0.6189068 2.081415  0.8318420 -0.5708784     1.036825  
1 1 1 11 1  -47 o 1.619411  0.4559271 2.408918       2.166574  0.4734192      2.621323  6.581681       3.848894  1.211953  0.5388238 2.026869  0.7356269 -0.8149159     0.9118541 
1 1 1 11 1  -46 o 1.945372  0.5033051 5.454537       2.380162  5.195756       2.741170  6.247489       4.798363  1.938867  0.6230691 1.951877  0.7906005 -0.1300979E-01 1.006610  
1 1 1 11 1  -45 o 2.877316  0.5246206 10.17236       2.907761  10.17236       2.907761  0.000000       0.000000  2.877316  0.5246206 ?         ?         ?              ?         
1 1 1 11 1  -44 o 1.601953  0.4757034 2.795947       2.435856  3.204499       2.771652  1.409691       5.105487  1.616345  0.6167437 1.587561  0.7244322 0.2878428E-01  0.9514068 
1 1 1 11 1  -43 o 1.807157  0.6292371 4.323013       2.789348  4.323013       2.789348  0.000000       0.000000  1.807157  0.6292371 ?         ?         ?              ?         
1 1 1 11 1  -42 o 2.149737  0.5725898 5.864451       2.505915  5.864451       2.505915  0.000000       0.000000  2.149737  0.5725898 ?         ?         ?              ?         
1 1 1 11 1  -41 o 1.115946  0.3677281 -1.137488      1.823581  -1.045750      2.159782  -1.365286      3.403380  1.001985  0.4623426 1.229907  0.5719572 -0.2279222     0.7354561 
1 1 1 11 1  -40 o 3.093973  0.3873536 10.77043       2.196395  9.990710       2.656148  12.45647       3.905852  3.010918  0.4410861 3.177028  0.6368786 -0.1661103     0.7747072 
1 1 1 11 1  -39 o 2.545007  0.4131621 7.102804       2.220337  3.519201       2.858827  12.55048       3.524791  1.759321  0.6346849 3.330693  0.5291379 -1.571371      0.8263243 
1 1 1 11 1  -38 o 2.727551  0.4216005 9.135547       2.225206  10.27906       2.827232  7.274042       3.607228  3.062330  0.4616145 2.392772  0.7056203 0.6695576      0.8432010 
1 1 1 11 1  -37 o 2.330823  0.4442469 6.353715       2.146444  4.477179       2.796643  9.043713       3.348378  1.931082  0.6300772 2.730564  0.6264375 -0.7994819     0.8884938 
1 1 1 11 1  -36 o 4.560631  0.2976415 21.70685       2.714866  21.70685       2.714866  0.000000       0.000000  4.560631  0.2976415 ?         ?         ?              ?         
1 1 1 11 1  -35 o 5.820992  0.2616271 35.04724       3.045858  35.04724       3.045858  0.000000       0.000000  5.820992  0.2616271 ?         ?         ?              ?         
1 1 1 11 1  -34 o 2.515160  0.6582183 7.889736       3.349469  7.889736       3.349469  0.000000       0.000000  2.515160  0.6582183 ?         ?         ?              ?         
1 1 1 11 1  -33 o 6.245000  0.5064309 43.18169       6.325322  43.18169       6.325322  0.000000       0.000000  6.245000  0.5064309 ?         ?         ?              ?         
1 1 1 11 1  -32 o 2.393097  0.8270944 7.235157       4.815005  7.235157       4.815005  0.000000       0.000000  2.393097  0.8270944 ?         ?         ?              ?         
1 1 1 11 1  -31 o 2.760780  0.4772082 8.228340       2.287578  7.511153       2.597938  10.70353       4.826327  2.594193  0.5188471 2.927368  0.8010669 -0.3331752     0.9544163 
1 1 1 11 1  -30 o 2.201235  0.4855334 5.492971       2.106210  5.533401       2.357420  5.333023       4.688958  2.217103  0.5372722 2.185366  0.8088940 0.3173780E-01  0.9710669 
1 1 1 11 1  -29 o 1.416779  0.4072301 1.248803       1.808480  1.891580       2.247796  0.6907375E-01  3.045216  1.468818  0.5566155 1.364739  0.5945793 0.1040787      0.8144602 
1 1 1 11 1  -28 f 6.575984  0.2277688 45.89485       2.884923  50.76640       3.751169  38.84171       4.513612  7.047935  0.2661183 6.104033  0.3697237 0.9439020      0.4555377 
1 1 1 11 1  -27 o 1.233032  0.5180821 0.5579047      2.164451  0.5579047      2.164451  0.000000       0.000000  1.233032  0.5180821 ?         ?         ?              ?         
1 1 1 11 1  -26 o 2.167949  0.3972591 4.569141       1.679267  2.946255       1.999749  8.450581       3.092629  1.637018  0.5327337 2.698880  0.5894523 -1.061862      0.7945182 
1 1 1 11 1  -25 o 3.567190  0.2879457 13.52740       1.895551  13.53140       2.286200  13.51859       3.390607  3.610039  0.3166448 3.524341  0.4810271 0.8569813E-01  0.5758915 
1 1 1 11 1  -24 o 6.506809  0.2026765 43.00191       2.507784  41.69978       3.081033  45.55798       4.316729  6.390459  0.2410651 6.623160  0.3258814 -0.2327013     0.4053530 
1 1 1 11 1  -23 o 0.9700366 0.3133006 -1.258060      1.416260  0.1902612      1.637386  -5.560294      2.822055  1.047237  0.4457951 0.8928362 0.4403359 0.1544010      0.6266012 
1 1 1 11 1  -22 o 1.383476  0.3931217 0.8644249      1.515266  0.2379675      1.773356  2.559094       2.916705  1.096601  0.4652786 1.670351  0.6337938 -0.5737504     0.7862435 
1 1 1 11 1  -21 o 2.873171  0.4072550 9.078825       2.295729  10.95907       3.325396  7.366694       3.173247  3.202743  0.5191481 2.543600  0.6276240 0.6591434      0.8145100 
1 1 1 11 1  -20 o 1.619828  0.7046174 0.1633721      4.262837  0.1633721      4.262837  0.000000       0.000000  1.619828  0.7046174 ?         ?         ?              ?         
1 1 1 11 1  -19 o 2.451566  0.8116071 6.685316       4.634035  0.000000       0.000000  6.685316       4.634035  ?         ?         2.451566  0.8116071 ?              ?         
1 1 1 11 1  -18 o 2.014497  0.7514573 3.728799       4.062225  0.000000       0.000000  3.728799       4.062225  ?         ?         2.014497  0.7514573 ?              ?         
1 1 1 11 1  -17 o 6.891503  0.4346874 48.91240       5.991299  48.91240       5.991299  0.000000       0.000000  6.891503  0.4346874 ?         ?         ?              ?         
1 1 1 11 1  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  -15 o 5.687748  0.3581817 32.97071       4.074495  32.97071       4.074495  0.000000       0.000000  5.687748  0.3581817 ?         ?         ?              ?         
1 1 1 11 1  -14 o 1.115839  0.5002331 -0.9023795     2.309608  -0.9023795     2.309608  0.000000       0.000000  1.115839  0.5002331 ?         ?         ?              ?         
1 1 1 11 1  -13 o 5.063179  0.3594224 26.13460       3.639640  26.13460       3.639640  0.000000       0.000000  5.063179  0.3594224 ?         ?         ?              ?         
1 1 1 11 1  -12 o 3.703999  0.4182712 14.09079       3.098552  14.09079       3.098552  0.000000       0.000000  3.703999  0.4182712 ?         ?         ?              ?         
1 1 1 11 1  -11 o 3.040604  0.4024489 9.483128       2.447376  9.483128       2.447376  0.000000       0.000000  3.040604  0.4024489 ?         ?         ?              ?         
1 1 1 11 1  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  -6  o 1.185570  0.4506930 1.074517       1.476633  1.074517       1.476633  0.000000       0.000000  1.185570  0.4506930 ?         ?         ?              ?         
1 1 1 11 1  -5  f 3.024963  0.3608481 9.385988       2.183104  9.385988       2.183104  0.000000       0.000000  3.024963  0.3608481 ?         ?         ?              ?         
1 1 1 11 1  -4  o 7.508978  0.3050868 57.45279       4.581780  57.45279       4.581780  0.000000       0.000000  7.508978  0.3050868 ?         ?         ?              ?         
1 1 1 11 1  -3  o 5.872934  0.3024095 35.15467       3.552062  35.15467       3.552062  0.000000       0.000000  5.872934  0.3024095 ?         ?         ?              ?         
1 1 1 11 1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 1  3   o 2.843676  0.6018921 8.973427       3.316459  0.000000       0.000000  8.973427       3.316459  ?         ?         2.843676  0.6018921 ?              ?         
1 1 1 11 1  4   o 4.482403  0.6922009 22.05109       6.205447  0.000000       0.000000  22.05109       6.205447  ?         ?         4.482403  0.6922009 ?              ?         
1 1 1 11 1  5   o 3.770672  0.3460255 14.32528       2.531601  12.70543       3.152688  17.26588       4.247779  3.494869  0.4510453 4.046475  0.5248739 -0.5516069     0.6920509 
1 1 1 11 1  6   o 1.393247  0.4328894 -0.3348367     2.162708  -0.5460349     2.604680  0.1339877      3.880738  1.224804  0.5411724 1.561691  0.6757998 -0.3368869     0.8657788 
1 1 1 11 1  7   o 6.796349  0.3391511 47.16581       4.609978  47.16581       4.609978  0.000000       0.000000  6.796349  0.3391511 ?         ?         ?              ?         
1 1 1 11 1  8   o 2.848775  0.3849388 8.781740       2.113237  8.897419       2.991005  8.666437       2.986139  2.869141  0.5410793 2.828410  0.5476720 0.4073143E-01  0.7698776 
1 1 1 11 1  9   o 1.837358  0.4468637 3.260961       2.020330  4.474830       2.953502  2.193471       2.769703  2.043710  0.6456998 1.631007  0.6179160 0.4127026      0.8937273 
1 1 1 11 1  10  o 1.304252  0.4162853 -1.091843      2.160560  -1.583004      3.854917  -0.8668946     2.608819  1.412325  0.6385347 1.196179  0.5342727 0.2161460      0.8325707 
1 1 1 11 1  11  o 2.863085  0.4611633 8.998763       2.474918  9.129755       4.270228  8.932506       3.037012  2.847123  0.7422899 2.879048  0.5474413 -0.3192544E-01 0.9223266 
1 1 1 11 1  12  o 3.218664  0.3450255 10.76032       2.214840  9.887887       3.137521  11.62692       3.127019  3.083392  0.5087774 3.353936  0.4661715 -0.2705441     0.6900510 
1 1 1 11 1  13  o 4.165290  0.2981246 18.25490       2.411826  13.87026       3.501179  22.21448       3.327147  3.661785  0.4780700 4.668795  0.3563176 -1.007010      0.5962492 
1 1 1 11 1  14  o 1.069093  0.3485784 -1.838224      1.750219  -3.095544      2.693061  -0.9188599     2.302858  1.026033  0.4868779 1.112153  0.4989763 -0.8611965E-01 0.6971567 
1 1 1 11 1  15  o 4.283568  0.2751718 19.04755       2.319124  16.43760       3.435837  21.23176       3.143147  3.999570  0.4295257 4.567567  0.3440723 -0.5679965     0.5503436 
1 1 1 11 1  16  o 7.033693  0.3243587 51.49902       4.465996  39.24374       6.245856  64.31964       6.388295  6.144849  0.5082188 7.922536  0.4031723 -1.777687      0.6487175 
1 1 1 11 1  17  f 2.938428  0.3871278 9.214817       2.221148  10.08820       3.119823  8.317104       3.162976  3.115008  0.5007730 2.761848  0.5905067 0.3531601      0.7742556 
1 1 1 11 1  18  o 1.915333  0.4792180 3.564023       2.193552  3.573345       2.654752  3.543961       3.894325  1.858686  0.6142471 1.971981  0.7357310 -0.1132948     0.9584360 
1 1 1 11 1  19  o 2.207462  0.4642147 5.663602       2.491074  0.7839943      4.345507  8.052007       3.040198  1.705311  0.7260915 2.709613  0.5785952 -1.004303      0.9284294 
1 1 1 11 1  20  o 10.32981  0.2482447 109.0545       4.821415  111.0121       8.411424  108.0966       5.883961  10.35309  0.4062279 10.30653  0.2854483 0.4655743E-01  0.4964895 
1 1 1 11 1  21  o 2.317097  0.5098517 5.324484       3.016762  10.60335       4.410831  0.6847735      4.135190  3.001578  0.7395545 1.632615  0.7020358 1.368963       1.019703  
1 1 1 11 1  22  o 2.280081  0.4517362 6.608128       2.456369  1.106569       4.399598  9.099738       2.960807  1.696892  0.7267453 2.863271  0.5367530 -1.166379      0.9034725 
1 1 1 11 1  23  o 2.105015  0.4611478 5.118505       2.110223  4.975295       2.711830  5.338333       3.359837  2.075257  0.6117583 2.134773  0.6902037 -0.5951643E-01 0.9222957 
1 1 1 11 1  24  o 2.478657  0.3814870 6.209672       1.712986  9.419533       3.229697  4.953271       2.020612  2.858647  0.5846175 2.098666  0.4902569 0.7599812      0.7629741 
1 1 1 11 1  25  f 3.088993  0.3092182 9.713573       1.755198  11.63205       3.298246  8.955618       2.073127  3.254755  0.5066812 2.923231  0.3545952 0.3315239      0.6184364 
1 1 1 11 1  26  o 1.840130  0.4096791 3.967904       1.478642  2.222240       3.883792  4.263830       1.599068  1.710583  0.7042330 1.969677  0.4188125 -0.2590941     0.8193583 
1 1 1 11 1  27  o 2.507118  0.4105886 6.032348       1.588316  9.337593       4.004670  5.415365       1.730221  2.775583  0.7165109 2.238652  0.4011783 0.5369308      0.8211771 
1 1 1 11 1  28  o 4.557956  0.3158081 21.02537       2.563121  19.83610       2.975527  24.44587       5.046246  4.375885  0.3399915 4.740027  0.5323014 -0.3641419     0.6316161 
1 1 1 11 1  29  o 3.541162  0.1909596 13.01764       1.271120  12.18457       2.170283  13.45263       1.568252  3.439738  0.3154721 3.642586  0.2152663 -0.2028480     0.3819191 
1 1 1 11 1  30  o 1.323853  0.3494811 1.604106       1.043592  0.3228837      2.780006  1.814271       1.125936  1.339576  0.5758108 1.308131  0.3962198 0.3144515E-01  0.6989623 
1 1 1 11 1  31  o 1.480625  0.3633900 2.148022       1.021914  1.543681       3.000832  2.227302       1.086879  1.526991  0.6227086 1.434259  0.3747576 0.9273279E-01  0.7267800 
1 1 1 11 1  32  o 1.972185  0.3629102 2.557097       1.181100  8.450007       3.084761  1.544802       1.278527  2.703017  0.5873950 1.241353  0.4263596 1.461664       0.7258205 
1 1 1 11 1  33  o 3.648471  0.3834249 15.71609       2.003750  13.84192       4.625034  16.14915       2.223231  3.343138  0.7134514 3.953803  0.2811509 -0.6106644     0.7668499 
1 1 1 11 1  34  o 1.676166  0.4695137 1.536645       1.549399  6.286520       4.784307  0.9801144      1.637655  2.185481  0.8154603 1.166852  0.4656146 1.018630       0.9390274 
1 1 1 11 1  35  o 3.168947  0.2747688 10.77971       1.728145  10.61506       2.301407  10.99257       2.616787  3.154509  0.3647806 3.183385  0.4110070 -0.2887654E-01 0.5495377 
1 1 1 11 1  36  o 3.297174  0.2111464 11.31143       1.365870  11.54327       2.157525  11.15637       1.764480  3.312119  0.3257016 3.282230  0.2687928 0.2988815E-01  0.4222927 
1 1 1 11 1  37  o 4.264423  0.3669031 22.44116       1.994487  17.44581       5.041896  23.36788       2.171626  3.751153  0.6977258 4.777694  0.2272672 -1.026541      0.7338063 
1 1 1 11 1  38  o 1.599348  0.4110423 2.055465       1.405217  4.512582       3.228981  1.481389       1.560765  1.941234  0.6769494 1.257462  0.4664360 0.6837724      0.8220845 
1 1 1 11 1  39  o 0.8717091 0.2826006 -0.8959187     1.121617  -1.275634      1.617059  -0.5438607     1.557054  0.8384991 0.3913731 0.9049191 0.4077739 -0.6642008E-01 0.5652012 
1 1 1 11 1  40  o 2.399914  0.3737508 6.823903       1.646187  6.374395       3.022494  7.013480       1.962862  2.248694  0.6409069 2.551135  0.3847037 -0.3024404     0.7475016 
1 1 1 11 1  41  o 5.064514  0.2328169 27.39829       2.175904  27.20305       3.883653  27.48762       2.626926  4.988359  0.3892716 5.140668  0.2555043 -0.1523094     0.4656338 
1 1 1 11 1  42  o 1.434569  0.3915367 2.142799       1.510417  2.098391       1.809644  2.244775       2.742306  1.381756  0.5039660 1.487383  0.5993516 -0.1056265     0.7830735 
1 1 1 11 1  43  o 1.290962  0.3373736 1.775345       1.143674  1.645030       1.806680  1.862483       1.477365  1.284228  0.4959313 1.297696  0.4575324 -0.1346803E-01 0.6747472 
1 1 1 11 1  44  o 4.147943  0.1859296 18.25277       1.505328  17.24995       2.359923  18.94071       1.954609  4.026393  0.2930567 4.269494  0.2289041 -0.2431002     0.3718593 
1 1 1 11 1  45  o 1.761584  0.3353100 3.854261       1.205348  3.282849       1.963475  4.199830       1.526924  1.623634  0.5278556 1.899535  0.4136420 -0.2759013     0.6706200 
1 1 1 11 1  46  o 0.9837688 0.3191749 -0.3350559     1.292598  -3.888650      3.163718  0.3770053      1.416193  0.9950145 0.4856350 0.9725232 0.4143056 0.2249128E-01  0.6383498 
1 1 1 11 1  47  o 1.822767  0.3349556 3.802018       1.239234  5.922971       2.033962  2.549893       1.562791  2.197941  0.4764404 1.447593  0.4709410 0.7503475      0.6699111 
1 1 1 11 1  48  o 1.207307  0.3300994 0.9506555      1.215866  2.947476       1.908879  -0.4125312     1.577199  1.522175  0.5210275 0.8924384 0.4054539 0.6297365      0.6601989 
1 1 1 11 1  49  o 1.528301  0.3548292 2.998215       1.264727  2.575713       1.943343  3.308639       1.665760  1.438391  0.5226120 1.618211  0.4800956 -0.1798198     0.7096584 
1 1 1 11 1  50  o 1.016326  0.2976178 -0.3266587     1.251103  -3.911924      1.974795  2.077168       1.617011  0.7168650 0.3561590 1.315787  0.4769237 -0.5989218     0.5952356 
1 1 1 11 1  51  o 1.175287  0.3590426 0.1776019      1.446937  3.267034       2.699163  -1.068219      1.714027  1.510548  0.5993348 0.8400265 0.3955301 0.6705210      0.7180852 
1 1 1 11 1  52  o 2.151867  0.3280228 6.089700       1.368090  5.688709       2.006512  6.438064       1.870213  2.044662  0.4957918 2.259071  0.4296351 -0.2144089     0.6560456 
1 1 1 11 1  53  o 1.517091  0.3659864 3.437297       1.391295  2.485181       2.154821  4.117990       1.821974  1.332558  0.5332834 1.701623  0.5013911 -0.3690647     0.7319728 
1 1 1 11 2  -51 o 1.405600  0.6206876 2.892841       3.421349  2.892841       3.421349  0.000000       0.000000  1.405600  0.6206876 ?         ?         ?              ?         
1 1 1 11 2  -50 o 1.049166  0.4929588 -0.7407373     2.637846  -0.7407373     2.637846  0.000000       0.000000  1.049166  0.4929588 ?         ?         ?              ?         
1 1 1 11 2  -49 o 0.9583781 0.4630373 -2.462321      2.688405  -2.462321      2.688405  0.000000       0.000000  0.9583781 0.4630373 ?         ?         ?              ?         
1 1 1 11 2  -48 o 0.8114787 0.4041837 -5.111438      2.609345  -5.111438      2.609345  0.000000       0.000000  0.8114787 0.4041837 ?         ?         ?              ?         
1 1 1 11 2  -47 o 2.157670  0.4297124 6.616376       1.994490  5.065657       2.875003  8.055099       2.769239  1.860956  0.6393418 2.454383  0.5743283 -0.5934268     0.8594248 
1 1 1 11 2  -46 f 1.853945  0.3797974 4.322531       1.857145  7.968429       2.583659  0.4249961      2.671333  2.497217  0.5335059 1.210673  0.5406993 1.286544       0.7595948 
1 1 1 11 2  -45 o 1.797880  0.3989282 4.235658       1.758441  6.254728       2.440497  2.055701       2.535867  2.192336  0.5558273 1.403424  0.5723905 0.7889119      0.7978565 
1 1 1 11 2  -44 o 3.672943  0.2898038 15.15432       2.107270  16.27293       3.255566  14.34770       2.764537  3.764022  0.4324585 3.581864  0.3859076 0.1821580      0.5796076 
1 1 1 11 2  -43 o 1.269948  0.3750587 0.9924045      1.712360  -1.339371      2.843315  2.319429       2.144969  1.104643  0.5167072 1.435253  0.5437738 -0.3306091     0.7501175 
1 1 1 11 2  -42 o 1.143895  0.3719483 -0.7481359     1.958794  -1.235801      2.810500  -0.2875019     2.731496  1.109862  0.5173388 1.177928  0.5345492 -0.6806600E-01 0.7438967 
1 1 1 11 2  -41 o 1.612493  0.4720375 2.855174       2.488494  3.080261       3.414928  2.600313       3.633784  1.633857  0.6650592 1.591129  0.6700550 0.4272819E-01  0.9440749 
1 1 1 11 2  -40 o 3.512894  0.3940936 15.07433       2.656029  15.96987       3.560091  13.95015       3.988734  3.721102  0.4783652 3.304685  0.6264229 0.4164164      0.7881871 
1 1 1 11 2  -39 o 1.582293  0.4572274 2.288552       2.333502  3.348333       3.261091  1.176542       3.340483  1.711345  0.6647750 1.453240  0.6279347 0.2581048      0.9144549 
1 1 1 11 2  -38 o 1.491761  0.3822831 1.899874       1.739469  -1.273474      2.708167  4.128483       2.269517  1.123071  0.5180422 1.860450  0.5623110 -0.7373792     0.7645661 
1 1 1 11 2  -37 o 2.320719  0.4584796 6.527243       2.175337  5.881565       2.799250  7.511678       3.456428  2.199608  0.6132687 2.441829  0.6817005 -0.2422214     0.9169592 
1 1 1 11 2  -36 o 3.825653  0.2418013 15.45915       1.840837  13.87366       2.618045  17.00950       2.588872  3.619613  0.3616470 4.031693  0.3210652 -0.4120796     0.4836026 
1 1 1 11 2  -35 o 1.277589  0.3625034 1.073819       1.459313  1.967259       2.012028  0.8215710E-01  2.119742  1.416862  0.5287925 1.138317  0.4959974 0.2785449      0.7250069 
1 1 1 11 2  -34 o 1.152831  0.3710308 -1.625400      2.029863  -4.896037      3.126614  0.7574940      2.668766  0.9775187 0.4783063 1.328142  0.5673434 -0.3506237     0.7420616 
1 1 1 11 2  -33 o 2.565196  0.4033383 8.973901       2.097116  4.057662       3.581774  11.53832       2.586877  1.859404  0.7031105 3.270988  0.3954276 -1.411584      0.8066767 
1 1 1 11 2  -32 o 3.897070  0.2817213 16.05019       2.150366  17.77242       3.468482  14.97492       2.740635  4.041948  0.4290607 3.752192  0.3652046 0.2897568      0.5634425 
1 1 1 11 2  -31 o 3.881373  0.2826594 16.23169       2.090180  15.53572       3.476622  16.62564       2.615697  3.775319  0.4604409 3.987427  0.3279931 -0.2121077     0.5653187 
1 1 1 11 2  -30 o 1.601822  0.3772641 2.715162       1.485203  3.819614       2.044000  1.479818       2.161729  1.833964  0.5284173 1.369680  0.5385982 0.4642836      0.7545283 
1 1 1 11 2  -29 o 1.337103  0.3543589 0.4746045      1.439464  3.474547       2.298374  -1.461576      1.846449  1.771561  0.5706589 0.9026448 0.4202728 0.8689158      0.7087177 
1 1 1 11 2  -28 o 4.962728  0.2727946 25.18802       2.707610  25.18802       2.707610  0.000000       0.000000  4.962728  0.2727946 ?         ?         ?              ?         
1 1 1 11 2  -27 o 3.910324  0.3468080 16.19204       2.186220  16.05988       2.455826  16.69677       4.799233  3.950840  0.3107979 3.869807  0.6200869 0.8103275E-01  0.6936160 
1 1 1 11 2  -26 o 2.002745  0.5294947 3.747150       2.653706  2.815531       3.157484  5.988134       4.897129  1.730830  0.6587878 2.274661  0.8291303 -0.5438313     1.058989  
1 1 1 11 2  -25 o 6.313755  0.3508863 42.74761       4.416820  38.63100       6.011850  47.57554       6.510568  5.979286  0.5027231 6.648225  0.4896471 -0.6689391     0.7017726 
1 1 1 11 2  -24 o 6.207651  0.5195903 42.12738       6.450870  0.000000       0.000000  42.12738       6.450870  ?         ?         6.207651  0.5195903 ?              ?         
1 1 1 11 2  -23 o 1.953024  0.5406536 3.125975       3.356381  -0.7996536     4.758447  7.012879       4.734920  1.553160  0.7051032 2.352888  0.8197895 -0.7997272     1.081307  
1 1 1 11 2  -22 o 1.957699  0.4884546 4.053964       2.004252  4.780799       4.783103  3.899163       2.207391  2.069502  0.8047647 1.845896  0.5538099 0.2236063      0.9769093 
1 1 1 11 2  -21 o 2.586435  0.4871307 7.580833       2.215389  9.052196       4.898509  7.202503       2.483935  2.640899  0.8312280 2.531971  0.5081784 0.1089280      0.9742614 
1 1 1 11 2  -20 o 2.225013  0.3487227 5.926108       1.624722  2.443215       2.467916  8.590310       2.158459  1.586040  0.5868823 2.863986  0.3768278 -1.277946      0.6974453 
1 1 1 11 2  -19 o 1.654468  0.3769277 2.950312       1.437166  3.520251       1.990187  2.329241       2.077545  1.781068  0.5238059 1.527868  0.5421488 0.2531997      0.7538553 
1 1 1 11 2  -18 o 1.299662  0.3685692 1.011768       1.475035  1.536224       2.051887  0.4509095      2.121902  1.380225  0.5296969 1.219099  0.5126347 0.1611265      0.7371385 
1 1 1 11 2  -17 o 4.171983  0.2682273 18.02140       2.231662  19.61186       3.164094  16.44703       3.148059  4.361273  0.3627490 3.982694  0.3952173 0.3785791      0.5364546 
1 1 1 11 2  -16 f 1.349081  0.5300624 1.253795       2.092142  1.253795       2.092142  0.000000       0.000000  1.349081  0.5300624 ?         ?         ?              ?         
1 1 1 11 2  -15 o 4.613906  0.3538036 21.78022       3.264834  21.78022       3.264834  0.000000       0.000000  4.613906  0.3538036 ?         ?         ?              ?         
1 1 1 11 2  -14 o 1.832697  0.5458393 3.592523       2.150117  3.592523       2.150117  0.000000       0.000000  1.832697  0.5458393 ?         ?         ?              ?         
1 1 1 11 2  -13 o 1.257413  0.3495796 0.9481363      1.310916  0.3112454      1.878115  1.553227       1.830627  1.152443  0.4833252 1.362384  0.5051934 -0.2099408     0.6991593 
1 1 1 11 2  -12 o 4.596502  0.2416624 21.51507       2.218266  20.02011       3.114380  23.05446       3.160328  4.432076  0.3513455 4.760929  0.3319024 -0.3288536     0.4833249 
1 1 1 11 2  -11 o 1.680591  0.3781617 2.918819       1.432987  2.704879       2.057199  3.120468       1.997232  1.637094  0.5407016 1.724087  0.5288354 -0.8699298E-01 0.7563234 
1 1 1 11 2  -10 o 2.605606  0.3321203 7.172782       1.645319  6.924449       2.622905  7.333896       2.112669  2.534185  0.5343335 2.677026  0.3945926 -0.1428404     0.6642406 
1 1 1 11 2  -9  o 7.666814  0.3090020 59.61698       4.738121  0.000000       0.000000  59.61698       4.738121  ?         ?         7.666814  0.3090020 ?              ?         
1 1 1 11 2  -8  o 5.949940  0.3154667 35.92678       3.754015  0.000000       0.000000  35.92678       3.754015  ?         ?         5.949940  0.3154667 ?              ?         
1 1 1 11 2  -7  o 0.7895086 0.3695646 -1.411645      1.458987  0.000000       0.000000  -1.411645      1.458987  ?         ?         0.7895086 0.3695646 ?              ?         
1 1 1 11 2  -6  o 1.432070  0.4871618 1.988013       1.668696  0.000000       0.000000  1.988013       1.668696  ?         ?         1.432070  0.4871618 ?              ?         
1 1 1 11 2  -5  o 7.466808  0.2169923 56.56954       3.239158  55.62594       4.621464  57.48069       4.541311  7.403775  0.3121019 7.529840  0.3015543 -0.1260653     0.4339845 
1 1 1 11 2  -4  o 6.602221  0.2156822 44.26484       2.844146  42.42147       4.066662  46.02980       3.979224  6.464572  0.3145345 6.739870  0.2952004 -0.2752981     0.4313644 
1 1 1 11 2  -3  o 3.077448  0.2452899 9.635842       1.507377  9.835675       2.202936  9.459902       2.067052  3.106154  0.3546083 3.048743  0.3390007 0.5741072E-01  0.4905798 
1 1 1 11 2  -2  o 1.303585  0.4438272 1.633530       1.385039  0.000000       0.000000  1.633530       1.385039  ?         ?         1.303585  0.4438272 ?              ?         
1 1 1 11 2  -1  o 3.155100  0.3288923 10.12277       2.075376  0.000000       0.000000  10.12277       2.075376  ?         ?         3.155100  0.3288923 ?              ?         
1 1 1 11 2  0   o 3.323874  0.3165662 11.22129       2.104452  0.000000       0.000000  11.22129       2.104452  ?         ?         3.323874  0.3165662 ?              ?         
1 1 1 11 2  1   o 4.965822  0.2459849 24.89234       2.443034  0.000000       0.000000  24.89234       2.443034  ?         ?         4.965822  0.2459849 ?              ?         
1 1 1 11 2  2   o 2.745192  0.2988874 7.640630       1.641007  0.000000       0.000000  7.640630       1.641007  ?         ?         2.745192  0.2988874 ?              ?         
1 1 1 11 2  3   o 5.621799  0.4290633 32.50373       4.824215  0.000000       0.000000  32.50373       4.824215  ?         ?         5.621799  0.4290633 ?              ?         
1 1 1 11 2  4   o 2.101802  0.4965375 4.344556       2.622174  1.728578       3.782696  6.764434       3.638154  1.731562  0.7017499 2.472041  0.7026699 -0.7404792     0.9930750 
1 1 1 11 2  5   o 5.670504  0.3431547 33.53003       3.818203  25.96228       5.332699  41.49075       5.469405  4.988358  0.5345145 6.352651  0.4304821 -1.364293      0.6863095 
1 1 1 11 2  6   o 1.156964  0.5496816 -3.945010      3.453232  -3.945010      3.453232  0.000000       0.000000  1.156964  0.5496816 ?         ?         ?              ?         
1 1 1 11 2  7   o 3.118092  0.7160360 10.82770       4.371145  0.000000       0.000000  10.82770       4.371145  ?         ?         3.118092  0.7160360 ?              ?         
1 1 1 11 2  8   o 3.581684  0.3628001 13.32143       2.479018  13.29970       3.079655  13.36143       4.178207  3.598108  0.4279549 3.565260  0.5859610 0.3284764E-01  0.7256002 
1 1 1 11 2  9   o 1.566833  0.4506024 1.349642       2.162305  -0.1285847E-02 3.835115  1.979228       2.618121  1.554742  0.6723050 1.578924  0.6001468 -0.2418172E-01 0.9012049 
1 1 1 11 2  10  o 2.358981  0.5182802 5.552202       2.527854  4.625022       3.012441  7.758999       4.647485  2.081915  0.6512922 2.636046  0.8063968 -0.5541313     1.036560  
1 1 1 11 2  11  o 1.761620  0.4171478 2.497152       2.206570  -3.702862      3.808022  5.631217       2.707430  1.251620  0.5893973 2.271621  0.5904742 -1.020000      0.8342955 
1 1 1 11 2  12  o 1.353463  0.3937585 0.2948221      1.859117  -2.139133      2.868851  2.056979       2.441035  1.145062  0.5299376 1.561863  0.5825368 -0.4168015     0.7875170 
1 1 1 11 2  13  o 3.679631  0.4360263 14.46528       3.107142  17.45804       4.571737  11.89620       4.235792  4.076195  0.5607848 3.283067  0.6678295 0.7931278      0.8720527 
1 1 1 11 2  14  o 1.831731  0.4444664 3.161057       2.044965  1.610741       2.838260  4.834653       2.948950  1.553509  0.6151516 2.109954  0.6417087 -0.5564450     0.8889328 
1 1 1 11 2  15  o 1.541996  0.4270473 1.323183       2.003301  -0.2808768     2.765705  3.093697       2.905664  1.293326  0.5649619 1.790666  0.6405433 -0.4973391     0.8540946 
1 1 1 11 2  16  o 4.526443  0.3353579 21.00408       2.902349  23.01295       4.968832  19.96373       3.575758  4.660410  0.5330896 4.392476  0.4070321 0.2679348      0.6707157 
1 1 1 11 2  17  o 3.023368  0.4882996 10.85604       3.101408  5.495561       4.550567  15.50581       4.238181  2.246053  0.8017967 3.800682  0.5575553 -1.554629      0.9765992 
1 1 1 11 2  18  o 1.634021  0.4889887 0.9430547      2.542142  0.3349709      3.029529  2.390170       4.673530  1.399089  0.6012362 1.868952  0.7713332 -0.4698633     0.9779774 
1 1 1 11 2  19  o 2.020565  0.4517673 4.625477       2.059744  5.345835       2.920792  3.912835       2.905108  2.152613  0.6349838 1.888517  0.6427833 0.2640961      0.9035347 
1 1 1 11 2  20  o 1.858144  0.4378705 2.086875       2.286076  7.796757       3.604377  -1.755901      2.956918  2.549639  0.6900210 1.166649  0.5392525 1.382990       0.8757409 
1 1 1 11 2  21  o 1.284383  0.3740766 0.8478268      1.267074  1.541959       2.905522  0.6848194      1.408014  1.499600  0.6122757 1.069166  0.4299439 0.4304340      0.7481532 
1 1 1 11 2  22  o 1.440486  0.3887497 1.864708       1.345546  1.425302       3.103393  1.966432       1.493195  1.509366  0.6261893 1.371606  0.4608603 0.1377597      0.7774994 
1 1 1 11 2  23  o 2.081971  0.5117111 5.016091       2.545693  4.554815       3.219784  5.785256       4.157728  1.980468  0.6766883 2.183474  0.7677798 -0.2030059     1.023422  
1 1 1 11 2  24  o 5.787646  0.3249909 39.95266       2.896465  28.94045       6.074939  43.19257       3.295116  5.074890  0.5985291 6.500402  0.2534547 -1.425512      0.6499819 
1 1 1 11 2  25  o 1.705739  0.7154320 1.717277       4.115648  0.000000       0.000000  1.717277       4.115648  ?         ?         1.705739  0.7154320 ?              ?         
1 1 1 11 2  26  o 1.308604  0.3908787 1.073177       1.311918  -3.599352      4.592950  1.488269       1.368951  1.370463  0.6459504 1.246744  0.4403327 0.1237187      0.7817575 
1 1 1 11 2  27  o 3.597291  0.2155722 13.28618       1.544920  13.45680       2.293576  13.14447       2.090246  3.614367  0.3172860 3.580215  0.2919163 0.3415251E-01  0.4311445 
1 1 1 11 2  28  o 1.334678  0.3311943 1.625916       1.129692  2.491111       1.643607  0.8511907      1.555301  1.524748  0.4816768 1.144607  0.4546935 0.3801408      0.6623887 
1 1 1 11 2  29  o 3.588575  0.5080530 15.32362       3.571155  13.24453       5.106936  17.31310       4.995655  3.268731  0.7899599 3.908418  0.6390891 -0.6396866     1.016106  
1 1 1 11 2  30  o 1.575291  0.3654981 2.874190       1.380401  0.1647292      2.973024  3.618835       1.558589  1.344180  0.5865033 1.806401  0.4363133 -0.4622205     0.7309962 
1 1 1 11 2  31  o 2.679546  0.3542840 9.111814       1.636505  5.644263       2.949319  10.65436       1.967111  2.158512  0.6384608 3.200581  0.3073054 -1.042069      0.7085681 
1 1 1 11 2  32  o 2.705249  0.4550387 9.969961       2.069668  6.835714       5.021747  10.61128       2.271565  2.248891  0.8361734 3.161606  0.3592422 -0.9127154     0.9100775 
1 1 1 11 2  33  o 2.485546  0.4488834 8.324565       1.918309  5.730844       5.003795  8.771453       2.077004  2.102186  0.8215544 2.868906  0.3619854 -0.7667196     0.8977667 
1 1 1 11 2  34  o 1.993648  0.5675870 4.269801       3.575692  1.709759       4.882343  7.231483       5.251385  1.708693  0.7484086 2.278602  0.8535248 -0.5699092     1.135174  
1 1 1 11 2  35  o 1.504901  0.3664034 2.410745       1.358824  1.736248       1.905421  3.108747       1.938337  1.358675  0.5130528 1.651127  0.5232425 -0.2924513     0.7328068 
1 1 1 11 2  36  o 6.069577  0.1975261 38.09684       2.396554  39.70513       3.449508  36.59624       3.332021  6.193933  0.2784587 5.945222  0.2802268 0.2487106      0.3950523 
1 1 1 11 2  37  o 3.789095  0.2414096 15.22816       1.773056  10.87799       2.450305  20.00943       2.568852  3.191155  0.3839213 4.387035  0.2927777 -1.195880      0.4828192 
1 1 1 11 2  38  o 2.582692  0.3000043 8.023672       1.389941  4.303045       2.077668  11.03780       1.870032  1.910102  0.5267912 3.255282  0.2872305 -1.345180      0.6000086 
1 1 1 11 2  39  o 4.170934  0.2550904 18.31769       1.916123  17.79131       2.255873  19.68118       3.630663  4.128690  0.2731948 4.213177  0.4308700 -0.8448648E-01 0.5101807 
1 1 1 11 2  40  o 2.837038  0.3426597 9.485583       1.759574  9.708781       2.158190  9.043085       3.038789  2.988056  0.3611362 2.686020  0.5824459 0.3020358      0.6853193 
1 1 1 11 2  41  o 5.435037  0.2261682 32.10148       2.225022  30.65403       4.052513  32.72612       2.662174  5.262258  0.3850546 5.607816  0.2373628 -0.3455577     0.4523363 
1 1 1 11 2  42  o 1.035876  0.3223431 -0.2823606     1.354622  1.058560       1.928878  -1.587321      1.902838  1.198682  0.4951858 0.8730704 0.4128091 0.3256118      0.6446862 
1 1 1 11 2  43  o 2.578442  0.2965192 8.350046       1.313332  5.494665       2.222712  9.881664       1.627895  2.094408  0.5301462 3.062476  0.2657808 -0.9680688     0.5930383 
1 1 1 11 2  44  f 1.254943  0.3473686 1.245851       1.356795  2.688724       1.943681  -0.1254286     1.894846  1.491257  0.5249014 1.018628  0.4551246 0.4726293      0.6947373 
1 1 1 11 2  45  o 1.225279  0.3262581 1.553098       1.152762  0.2978148      1.937371  2.241101       1.434291  1.075437  0.4712333 1.375121  0.4513498 -0.2996839     0.6525162 
1 1 1 11 2  46  o 1.049151  0.3363426 -0.2650357     1.488246  -0.5401013     1.911653  0.1581797      2.371219  0.9642118 0.4412460 1.134090  0.5077474 -0.1698782     0.6726852 
1 1 1 11 2  47  o 1.388583  0.3037894 2.007308       1.253245  -1.420500      1.975784  4.314877       1.621096  0.8907409 0.4210055 1.886425  0.4380712 -0.9956840     0.6075788 
1 1 1 11 2  48  o 0.9566278 0.3054806 -0.2841263     1.205771  0.3067607      1.953150  -0.6480027     1.532711  1.065069  0.4697092 0.8481871 0.3907005 0.2168815      0.6109613 
1 1 1 11 2  49  o 1.613461  0.3408905 3.438475       1.207322  2.755371       1.908948  3.893874       1.558644  1.456594  0.5193828 1.770328  0.4416639 -0.3137338     0.6817811 
1 1 1 11 2  50  o 1.074386  0.3169825 0.7992842      1.276553  -4.335755      3.072575  1.870576       1.403410  0.9122949 0.4516774 1.236478  0.4448587 -0.3241830     0.6339651 
1 1 1 11 2  51  o 1.120566  0.3240356 1.334998       1.135568  1.061248       1.925456  1.480996       1.406147  1.110778  0.4783518 1.130354  0.4372364 -0.1957595E-01 0.6480711 
1 1 1 11 3  -50 o 1.239477  0.3685712 0.8955382      1.715198  4.135978       2.579900  -1.671270      2.296136  1.580780  0.5969746 0.8981736 0.4324352 0.6826065      0.7371423 
1 1 1 11 3  -49 o 0.8842107 0.3034647 -2.284305      1.684181  -2.702994      2.420966  -1.891660      2.344459  0.8662310 0.4232239 0.9021905 0.4350228 -0.3595954E-01 0.6069294 
1 1 1 11 3  -48 o 2.255217  0.4099438 7.169754       1.854436  6.373218       2.485052  8.170732       2.785770  2.115062  0.5731730 2.395372  0.5862495 -0.2803097     0.8198876 
1 1 1 11 3  -47 o 1.393874  0.3930664 1.966443       1.718353  3.878222       2.585552  0.4539923      2.299720  1.650609  0.6023385 1.137138  0.5051664 0.5134711      0.7861328 
1 1 1 11 3  -46 o 1.365386  0.4000983 1.556865       1.759709  3.521455       2.903071  0.4157622      2.212505  1.603271  0.6259926 1.127502  0.4984455 0.4757690      0.8001966 
1 1 1 11 3  -45 o 2.298647  0.3828479 6.843643       1.748036  5.384241       2.387624  8.529537       2.566218  1.994552  0.5700355 2.602742  0.5112237 -0.6081901     0.7656959 
1 1 1 11 3  -44 o 1.501637  0.4047768 2.678348       1.693955  3.680398       2.554253  1.891595       2.263280  1.655189  0.5994922 1.348086  0.5440460 0.3071035      0.8095536 
1 1 1 11 3  -43 o 1.163548  0.3635287 -0.1570435     1.703425  1.835656       2.591110  -1.673787      2.260587  1.380423  0.5723931 0.9466733 0.4483063 0.4337496      0.7270573 
1 1 1 11 3  -42 o 1.089237  0.3526118 -0.6812020     1.749011  0.1460335      2.435634  -1.561921      2.513136  1.161227  0.5176237 1.017246  0.4789634 0.1439810      0.7052235 
1 1 1 11 3  -41 o 3.189325  0.3107967 11.63011       1.946955  11.75952       3.041837  11.54031       2.534023  3.164665  0.4805938 3.213986  0.3942181 -0.4932189E-01 0.6215934 
1 1 1 11 3  -40 o 1.500298  0.4512408 1.993164       2.382647  2.605800       3.330048  1.350555       3.410536  1.565561  0.6490079 1.435035  0.6271061 0.1305259      0.9024817 
1 1 1 11 3  -39 o 1.363750  0.4317162 0.4567164      2.419226  -0.2315546     3.288768  1.268309       3.571269  1.277954  0.5824836 1.449545  0.6373605 -0.1715902     0.8634324 
1 1 1 11 3  -38 o 1.614350  0.4677638 2.745702       2.432433  3.426485       3.288872  1.923651       3.614032  1.692763  0.6647531 1.535937  0.6582667 0.1568266      0.9355276 
1 1 1 11 3  -37 o 1.196216  0.3697673 0.2806646      1.673276  -0.3892456E-01 2.542455  0.5248643      2.222438  1.194041  0.5307676 1.198391  0.5149732 -0.4350424E-02 0.7395347 
1 1 1 11 3  -36 o 3.672463  0.2747435 14.80405       1.966889  12.62066       2.969499  16.51072       2.625381  3.390975  0.4378533 3.953951  0.3319946 -0.5629766     0.5494870 
1 1 1 11 3  -35 o 3.349019  0.2636279 11.99009       1.757465  11.17505       2.545248  12.73277       2.429644  3.227721  0.3942793 3.470316  0.3500609 -0.2425947     0.5272559 
1 1 1 11 3  -34 o 1.442163  0.4004458 1.475971       1.772537  3.140165       2.572385  -0.2857416E-01 2.445888  1.684820  0.6026887 1.199507  0.5274406 0.4853123      0.8008916 
1 1 1 11 3  -33 o 4.104173  0.3274346 18.74863       2.630266  22.14297       3.652485  15.09217       3.790889  4.540830  0.4021825 3.667515  0.5168199 0.8733153      0.6548691 
1 1 1 11 3  -32 o 1.886665  0.4902109 4.251943       2.664668  0.5327590E-03  4.951985  5.984663       3.161383  1.590074  0.7208669 2.183257  0.6645132 -0.5931830     0.9804218 
1 1 1 11 3  -31 o 2.222528  0.4888870 6.296486       2.436565  5.033584       3.374855  7.671498       3.521465  2.003196  0.6924374 2.441858  0.6903422 -0.4386618     0.9777740 
1 1 1 11 3  -30 o 1.480219  0.4686030 0.3935786      2.575856  0.9777006E-01  5.061056  0.4969915      2.992424  1.606220  0.7284162 1.354218  0.5897160 0.2520022      0.9372060 
1 1 1 11 3  -29 o 2.002046  0.5100492 4.921000       2.626348  3.912388       4.277031  5.531526       3.327607  1.896565  0.7538264 2.107527  0.6872746 -0.2109624     1.020098  
1 1 1 11 3  -28 o 2.113100  0.5320714 5.027522       2.702925  4.008961       3.302413  7.094506       4.704424  1.883223  0.6817243 2.342977  0.8170996 -0.4597543     1.064143  
1 1 1 11 3  -27 o 1.502606  0.4266942 0.9455489      1.905727  3.690253       3.362023  -0.3538499     2.313258  1.857911  0.6854877 1.147300  0.5083094 0.7106112      0.8533884 
1 1 1 11 3  -26 o 1.278544  0.5527988 0.1735938      2.592188  0.000000       0.000000  0.1735938      2.592188  ?         ?         1.278544  0.5527988 ?              ?         
1 1 1 11 3  -25 o 4.207713  0.2272084 18.28096       1.905097  18.50764       2.596851  18.01676       2.803418  4.241927  0.3060933 4.173499  0.3358594 0.6842852E-01  0.4544168 
1 1 1 11 3  -24 o 7.719523  0.1747812 60.56018       2.690189  59.22039       3.647474  62.15839       3.983728  7.630587  0.2390035 7.808459  0.2550905 -0.1778727     0.3495624 
1 1 1 11 3  -23 o 1.649865  0.3919386 2.899330       1.525061  2.617172       2.341213  3.107301       2.010001  1.611900  0.5751439 1.687830  0.5326095 -0.7592952E-01 0.7838771 
1 1 1 11 3  -22 o 1.485358  0.3837259 1.746023       1.538017  3.453946       2.377932  0.5176845      2.016621  1.774042  0.5811036 1.196674  0.5012993 0.5773680      0.7674519 
1 1 1 11 3  -21 o 3.698574  0.2472638 14.20231       1.812928  14.49726       2.762538  13.97920       2.402695  3.723129  0.3709968 3.674019  0.3269846 0.4910994E-01  0.4945276 
1 1 1 11 3  -20 o 6.927495  0.1972232 49.53902       2.719048  46.47153       3.962484  52.26875       3.737959  6.712676  0.2951494 7.142314  0.2616770 -0.4296389     0.3944465 
1 1 1 11 3  -19 o 2.584429  0.3581437 7.488830       1.770921  7.302661       2.345772  7.735548       2.700430  2.562854  0.4751447 2.606005  0.5360086 -0.4315162E-01 0.7162874 
1 1 1 11 3  -18 o 1.517571  0.3843158 2.287685       1.470927  1.856581       1.940307  2.870228       2.255503  1.401767  0.5200458 1.633376  0.5659921 -0.2316091     0.7686317 
1 1 1 11 3  -17 o 3.492136  0.3287002 13.44551       2.232871  15.31230       2.998716  11.12252       3.345122  3.806479  0.3938963 3.177793  0.5263278 0.6286864      0.6574004 
1 1 1 11 3  -16 o 4.021114  0.3019005 17.24741       2.393650  17.67624       3.162632  16.67235       3.662342  4.101611  0.3855353 3.940616  0.4646915 0.1609948      0.6038011 
1 1 1 11 3  -15 o 1.913800  0.5854717 4.141220       2.449787  4.141220       2.449787  0.000000       0.000000  1.913800  0.5854717 ?         ?         ?              ?         
1 1 1 11 3  -14 o 1.931628  0.6014637 4.179089       2.572502  4.179089       2.572502  0.000000       0.000000  1.931628  0.6014637 ?         ?         ?              ?         
1 1 1 11 3  -13 o 1.471100  0.5796372 1.608736       2.508396  1.608736       2.508396  0.000000       0.000000  1.471100  0.5796372 ?         ?         ?              ?         
1 1 1 11 3  -12 o 5.596986  0.2484182 32.45141       2.758529  30.62732       4.094654  33.96728       3.732718  5.439999  0.3763469 5.753974  0.3243600 -0.3139753     0.4968364 
1 1 1 11 3  -11 o 5.753862  0.2361563 34.03411       2.709497  32.05532       3.902857  35.87511       3.764503  5.585294  0.3493869 5.922430  0.3178174 -0.3371363     0.4723125 
1 1 1 11 3  -10 o 1.548725  0.3702639 2.402693       1.366705  2.107161       1.917269  2.708007       1.948742  1.481866  0.5213524 1.615584  0.5259023 -0.1337187     0.7405278 
1 1 1 11 3  -9  o 1.193355  0.3415412 0.6643136      1.275498  1.170588       1.847357  0.2030971      1.763236  1.286549  0.5001823 1.100161  0.4652088 0.1863880      0.6830823 
1 1 1 11 3  -8  o 4.420394  0.3341053 19.93263       2.953755  0.000000       0.000000  19.93263       2.953755  ?         ?         4.420394  0.3341053 ?              ?         
1 1 1 11 3  -7  o 3.723156  0.3564717 14.16557       2.654400  0.000000       0.000000  14.16557       2.654400  ?         ?         3.723156  0.3564717 ?              ?         
1 1 1 11 3  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 3  -5  o 6.316222  0.3092167 40.52115       3.906163  0.000000       0.000000  40.52115       3.906163  ?         ?         6.316222  0.3092167 ?              ?         
1 1 1 11 3  -4  o 2.010181  0.3603252 4.401844       1.430470  4.088523       2.298324  4.599966       1.827606  1.947642  0.5600832 2.072720  0.4534796 -0.1250781     0.7206503 
1 1 1 11 3  -3  o 3.594969  0.2496323 13.30907       1.775574  11.42305       2.558835  15.06048       2.465829  3.340713  0.3829774 3.849225  0.3203020 -0.5085127     0.4992645 
1 1 1 11 3  -2  o 1.637328  0.3341342 2.840655       1.164003  2.392859       1.660303  3.273500       1.632352  1.526273  0.4843263 1.748383  0.4604461 -0.2221096     0.6682684 
1 1 1 11 3  -1  o 4.954941  0.3081202 24.92193       3.053435  0.000000       0.000000  24.92193       3.053435  ?         ?         4.954941  0.3081202 ?              ?         
1 1 1 11 3  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 3  1   o 2.556386  0.3553411 6.666267       1.816778  0.000000       0.000000  6.666267       1.816778  ?         ?         2.556386  0.3553411 ?              ?         
1 1 1 11 3  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 3  3   o 6.088096  0.2694842 37.62465       3.025123  38.72315       5.488486  37.14530       3.625556  6.124916  0.4480458 6.051276  0.2995695 0.7364035E-01  0.5389684 
1 1 1 11 3  4   o 1.771473  0.7003060 2.218147       3.672822  2.218147       3.672822  0.000000       0.000000  1.771473  0.7003060 ?         ?         ?              ?         
1 1 1 11 3  5   o 3.210721  0.4626640 11.84832       2.937652  6.160762       4.254966  17.02857       4.060768  2.377744  0.7772496 4.043698  0.5021106 -1.665954      0.9253281 
1 1 1 11 3  6   f 2.419448  0.7873462 6.437719       4.368047  6.437719       4.368047  0.000000       0.000000  2.419448  0.7873462 ?         ?         ?              ?         
1 1 1 11 3  7   o 3.229917  0.4714240 11.50978       2.943465  13.29180       4.303279  9.943000       4.035032  3.479468  0.6420348 2.980366  0.6904736 0.4991021      0.9428480 
1 1 1 11 3  8   o 4.679064  0.3143122 22.72668       2.855848  22.91335       3.641705  22.42852       4.602492  4.724020  0.3854456 4.634109  0.4965887 0.8991098E-01  0.6286244 
1 1 1 11 3  9   o 4.257761  0.3466875 19.12606       2.760342  19.45213       3.378656  18.47151       4.786894  4.347798  0.3885479 4.167723  0.5742816 0.1800752      0.6933750 
1 1 1 11 3  10  o 1.634465  0.6773970 1.302698       3.626401  0.000000       0.000000  1.302698       3.626401  ?         ?         1.634465  0.6773970 ?              ?         
1 1 1 11 3  11  o 3.114186  0.4254399 10.79132       2.392625  10.26727       4.285986  11.02857       2.883802  2.978890  0.7260152 3.249483  0.4437325 -0.2705934     0.8508798 
1 1 1 11 3  12  o 6.031998  0.2989046 39.25680       3.361541  34.01174       5.673408  42.09431       4.172902  5.659256  0.5012503 6.404740  0.3257667 -0.7454834     0.5978092 
1 1 1 11 3  13  o 4.609161  0.2786896 22.48385       2.499432  16.78484       3.542900  28.13059       3.526617  3.993353  0.4435997 5.224969  0.3374774 -1.231616      0.5573792 
1 1 1 11 3  14  o 2.035655  0.4896726 3.933062       2.799390  -0.6815717     4.118744  7.895058       3.816394  1.494107  0.6690391 2.577202  0.7151948 -1.083095      0.9793451 
1 1 1 11 3  15  o 1.868024  0.5294615 3.027730       3.002515  2.663999       4.093017  3.451510       4.417973  1.806775  0.7307590 1.929273  0.7663611 -0.1224984     1.058923  
1 1 1 11 3  16  o 2.854921  0.4195556 9.365025       2.318515  10.58394       3.330175  8.218427       3.229876  3.055834  0.5657233 2.654009  0.6197296 0.4018242      0.8391112 
1 1 1 11 3  17  o 2.722734  0.3640543 7.851769       1.803630  9.385763       3.298710  7.197608       2.154144  2.842989  0.5990484 2.602480  0.4138638 0.2405090      0.7281086 
1 1 1 11 3  18  o 1.988433  0.3925034 3.067206       1.580592  8.564440       3.207837  1.304671       1.816390  2.700873  0.6084554 1.275994  0.4960018 1.424879       0.7850068 
1 1 1 11 3  19  o 4.340442  0.3211795 19.90360       2.738620  18.22226       3.503771  22.54370       4.390546  4.129852  0.4242005 4.551032  0.4823681 -0.4211798     0.6423590 
1 1 1 11 3  20  o 2.141869  0.4275610 4.989255       2.325549  9.406346       3.239554  0.2928459      3.340411  2.856807  0.5866296 1.426931  0.6221732 1.429877       0.8551220 
1 1 1 11 3  21  o 4.255884  0.2691407 19.04380       2.181124  18.77470       3.670311  19.19072       2.711923  4.201523  0.4367834 4.310246  0.3145902 -0.1087232     0.5382813 
1 1 1 11 3  22  o 1.463279  0.3879905 1.944391       1.593226  -0.6080884     3.110819  2.851983       1.854979  1.306027  0.5833704 1.620532  0.5116890 -0.3145045     0.7759811 
1 1 1 11 3  23  o 1.528604  0.4400000 1.523529       2.118765  1.928459       2.849612  1.022913       3.168460  1.562809  0.6171576 1.494400  0.6273090 0.6840885E-01  0.8800001 
1 1 1 11 3  24  o 3.005558  0.4649323 11.63882       2.069404  8.184563       5.333108  12.25111       2.245333  2.565216  0.8709214 3.445901  0.3257977 -0.8806849     0.9298646 
1 1 1 11 3  25  o 3.478630  0.3057701 12.14613       2.037068  10.69653       2.488088  15.09347       3.547780  3.197650  0.3890495 3.759610  0.4718283 -0.5619600     0.6115402 
1 1 1 11 3  26  o 2.036790  0.4187121 4.891827       1.762705  5.332938       2.093388  3.816978       3.267755  2.188226  0.4904650 1.885353  0.6787662 0.3028733      0.8374243 
1 1 1 11 3  27  o 1.589091  0.4510854 1.215665       1.554471  4.568284       4.345814  0.7237801      1.664603  2.037305  0.7734911 1.140877  0.4643528 0.8964282      0.9021707 
1 1 1 11 3  28  o 4.080674  0.3312440 18.19385       2.685192  16.04932       3.813304  20.30305       3.781762  3.818590  0.4993079 4.342758  0.4354102 -0.5241680     0.6624880 
1 1 1 11 3  29  o 3.782703  0.2724906 15.34574       2.010977  14.93893       3.181199  15.61650       2.595309  3.712339  0.4284629 3.853066  0.3367850 -0.1407270     0.5449812 
1 1 1 11 3  30  o 2.158773  0.4317138 6.214781       1.848658  2.893263       4.792112  6.795511       2.003760  1.807000  0.7656707 2.510546  0.3990685 -0.7035456     0.8634277 
1 1 1 11 3  31  o 1.811902  0.4462540 3.791579       1.657280  2.655122       4.708312  3.952295       1.770592  1.772237  0.7552199 1.851567  0.4756191 -0.7933044E-01 0.8925081 
1 1 1 11 3  32  o 2.425752  0.4368423 8.144538       1.880027  4.464465       4.894398  8.781503       2.036239  1.973900  0.7988396 2.877604  0.3538081 -0.9037038     0.8736846 
1 1 1 11 3  33  o 3.741249  0.4143986 15.94506       2.381067  16.77643       5.277090  15.73254       2.668105  3.619934  0.7534038 3.862563  0.3453801 -0.2426291     0.8287972 
1 1 1 11 3  34  o 0.9538135 0.2978515 -0.2672844     1.123941  0.1644430      1.493483  -0.8311282     1.706770  0.9905161 0.4238003 0.9171109 0.4186352 0.7340527E-01  0.5957030 
1 1 1 11 3  35  f 2.402711  0.4725920 6.456146       1.862809  6.117329       2.016035  8.434322       4.871338  2.336240  0.4477676 2.469181  0.8323923 -0.1329410     0.9451841 
1 1 1 11 3  36  o 6.045883  0.2290513 39.31740       2.693038  33.80738       4.121380  43.42300       3.557579  5.625494  0.3663127 6.466271  0.2750874 -0.8407769     0.4581027 
1 1 1 11 3  37  o 3.329388  0.2382294 11.91186       1.569442  11.03946       2.334797  12.63099       2.119800  3.199275  0.3648948 3.459502  0.3063736 -0.2602274     0.4764588 
1 1 1 11 3  38  o 1.504806  0.4061631 2.506832       1.718661  3.013018       2.186083  1.687632       2.781035  1.588424  0.5568280 1.421187  0.5914529 0.1672366      0.8123263 
1 1 1 11 3  39  o 2.269240  0.3912494 6.848876       1.877569  8.614424       2.428888  4.227386       2.959659  2.748308  0.4418879 1.790172  0.6457859 0.9581361      0.7824988 
1 1 1 11 3  40  o 3.259691  0.3659392 14.23861       1.989366  17.16756       2.456510  8.657321       3.391013  4.006892  0.3065355 2.512489  0.6645916 1.494403       0.7318784 
1 1 1 11 3  41  o 1.435166  0.4194685 1.055846       2.456098  -9.413259      5.188226  4.079699       2.788332  1.112893  0.5567138 1.757439  0.6276026 -0.6445462     0.8389369 
1 1 1 11 3  42  o 1.579814  0.3164324 2.075259       1.420780  6.214696       2.087647  -1.496178      1.939135  2.272515  0.4746373 0.8871129 0.4186134 1.385402       0.6328647 
1 1 1 11 3  43  o 0.8859891 0.2967910 -1.711901      1.358123  -0.6511569     2.159421  -2.406053      1.746865  1.015522  0.4662839 0.7564560 0.3673129 0.2590662      0.5935819 
1 1 1 11 3  44  o 2.097504  0.3937601 5.775764       1.688159  6.658161       2.451900  4.980451       2.327767  2.264368  0.5474445 1.930640  0.5661207 0.3337277      0.7875202 
1 1 1 11 3  45  o 1.413409  0.3716811 2.237528       1.563957  0.2079176      2.387322  3.763449       2.070002  1.137982  0.5094808 1.688836  0.5413103 -0.5508540     0.7433622 
1 1 1 11 3  46  o 1.158078  0.3328047 0.4095422      1.467545  -2.970268      2.316556  2.675224       1.896690  0.8579766 0.4180469 1.458179  0.5179504 -0.6002020     0.6656094 
1 1 1 11 3  47  o 1.379293  0.3778138 2.267704       1.517641  1.522444       2.208358  2.934668       2.089138  1.262599  0.5263855 1.495986  0.5421176 -0.2333875     0.7556277 
1 1 1 11 3  48  o 3.025524  0.2851667 10.83938       1.718848  10.88449       2.537737  10.80114       2.336365  3.009390  0.4216363 3.041658  0.3840611 -0.3226757E-01 0.5703334 
1 1 1 11 3  49  o 1.401433  0.4208744 2.692956       1.918710  2.760407       2.171378  2.452672       4.098302  1.400780  0.5429192 1.402087  0.6432572 -0.1306176E-02 0.8417488 
1 1 1 11 3  50  o 1.918113  0.3731464 5.454623       1.539269  6.792396       2.137150  4.012602       2.218860  2.231507  0.4920864 1.604718  0.5610740 0.6267893      0.7462929 
1 1 1 11 4  -48 o 1.343680  0.4091129 2.457581       2.029311  3.103499       2.632345  1.511358       3.186036  1.423884  0.5822341 1.263476  0.5748886 0.1604079      0.8182258 
1 1 1 11 4  -47 o 1.244852  0.3866279 0.4427993      1.852870  -1.569734      2.312800  4.049056       3.095957  0.9213361 0.4410690 1.568368  0.6351241 -0.6470320     0.7732558 
1 1 1 11 4  -46 o 1.234729  0.3725716 0.9934777      1.762232  -1.187795      2.639357  2.748025       2.367150  1.028942  0.4864082 1.440516  0.5644868 -0.4115738     0.7451432 
1 1 1 11 4  -45 o 2.429276  0.3818668 7.986058       1.889472  5.311488       2.720175  10.47963       2.626519  1.900205  0.6214716 2.958348  0.4439166 -1.058143      0.7637336 
1 1 1 11 4  -44 o 1.289958  0.3836017 1.012733       1.829019  -1.243020      2.653092  3.055787       2.524914  1.048763  0.4932864 1.531152  0.5875964 -0.4823891     0.7672033 
1 1 1 11 4  -43 o 1.224904  0.3949273 0.6368887E-01  2.036553  0.9385939      3.444552  -0.4065105     2.525185  1.349253  0.6073908 1.100556  0.5049224 0.2486969      0.7898545 
1 1 1 11 4  -42 o 1.257180  0.4081966 -0.9085169     2.510158  2.015900       3.375465  -4.526600      3.754510  1.457090  0.6304036 1.057270  0.5187379 0.3998201      0.8163931 
1 1 1 11 4  -41 o 3.801589  0.3133003 16.62989       2.316105  21.95030       3.445795  12.24522       3.128133  4.410973  0.3905935 3.192205  0.4899642 1.218768       0.6266006 
1 1 1 11 4  -40 o 1.538380  0.4051651 2.716514       1.862191  0.2273944      2.928249  4.406714       2.412983  1.249369  0.5614498 1.827391  0.5843023 -0.5780219     0.8103302 
1 1 1 11 4  -39 o 2.079321  0.4437460 5.132550       2.296390  1.432621       2.997737  10.38736       3.572525  1.391968  0.5981217 2.766674  0.6556618 -1.374706      0.8874919 
1 1 1 11 4  -38 o 1.526287  0.4115719 2.540895       1.990208  4.252900       2.419289  -1.043145      3.500433  1.810691  0.5857093 1.241883  0.5783688 0.5688074      0.8231438 
1 1 1 11 4  -37 o 3.256778  0.3747864 12.68553       2.168204  12.48533       2.604555  13.13745       3.913188  3.353982  0.3882781 3.159575  0.6411705 0.1944072      0.7495729 
1 1 1 11 4  -36 o 4.308941  0.3617959 21.11335       2.926516  24.35996       5.210258  19.61700       3.537208  4.438329  0.5869616 4.179554  0.4231561 0.2587748      0.7235917 
1 1 1 11 4  -35 o 3.770654  0.5330685 19.44351       3.877148  20.74629       5.444242  18.10284       5.522833  3.956363  0.7143220 3.584944  0.7914496 0.3714192      1.066137  
1 1 1 11 4  -34 o 1.877214  0.4930753 1.509066       2.609873  9.857250       4.840236  -1.913034      3.098967  2.607720  0.8268885 1.146708  0.5373532 1.461012       0.9861506 
1 1 1 11 4  -33 o 1.978047  0.6830845 4.831935       3.283918  0.000000       0.000000  4.831935       3.283918  ?         ?         1.978047  0.6830845 ?              ?         
1 1 1 11 4  -32 o 0.9235005 0.4354097 -1.877399      2.089674  0.000000       0.000000  -1.877399      2.089674  ?         ?         0.9235005 0.4354097 ?              ?         
1 1 1 11 4  -31 o 3.745978  0.4216561 18.15597       2.313704  13.13428       4.956344  19.55520       2.616264  3.157904  0.7874492 4.334051  0.3018267 -1.176147      0.8433123 
1 1 1 11 4  -30 o 2.064327  0.4401167 4.573882       1.881171  7.379500       3.379462  3.314230       2.264429  2.426880  0.6728429 1.701773  0.5675328 0.7251066      0.8802335 
1 1 1 11 4  -29 o 1.392169  0.3801618 1.480927       1.568975  0.1999586      2.137612  2.977028       2.310150  1.154135  0.5004976 1.630203  0.5723583 -0.4760678     0.7603235 
1 1 1 11 4  -28 o 10.49869  0.1649845 113.2345       3.463856  115.4931       4.912971  111.0021       4.884419  10.60479  0.2316391 10.39258  0.2349955 0.2122116      0.3299690 
1 1 1 11 4  -27 o 4.346795  0.2535115 19.62353       2.157952  17.92110       2.741023  22.39894       3.499783  4.122752  0.3324263 4.570837  0.3828382 -0.4480858     0.5070231 
1 1 1 11 4  -26 o 1.380448  0.3806608 1.199872       1.685424  3.106593       2.295536  -1.030147      2.482532  1.660560  0.5712436 1.100337  0.5032804 0.5602237      0.7613215 
1 1 1 11 4  -25 o 1.301935  0.3874010 0.7734864      1.713999  0.7162721      2.367920  0.8364567      2.484178  1.282757  0.5405825 1.321113  0.5550573 -0.3835666E-01 0.7748020 
1 1 1 11 4  -24 o 1.710478  0.3953330 3.236118       1.703226  1.070346       2.682750  4.698552       2.204508  1.397236  0.5811480 2.023720  0.5361155 -0.6264836     0.7906660 
1 1 1 11 4  -23 o 1.288023  0.3794319 0.6194071      1.674302  -0.7276278     2.584928  1.592995       2.197589  1.174561  0.5276974 1.401486  0.5453529 -0.2269256     0.7588639 
1 1 1 11 4  -22 o 1.248204  0.3634207 0.5717993      1.469262  1.607467       2.268205  -0.1769324     1.928569  1.420029  0.5536360 1.076379  0.4709410 0.3436507      0.7268413 
1 1 1 11 4  -21 o 1.922227  0.3876534 3.848436       1.656932  6.318219       2.523847  1.977602       2.196600  2.368452  0.5442309 1.476001  0.5521895 0.8924508      0.7753067 
1 1 1 11 4  -20 o 8.116967  0.2166693 67.03018       3.489209  62.48335       4.597208  73.20846       5.358874  7.804093  0.2945383 8.429842  0.3178514 -0.6257491     0.4333386 
1 1 1 11 4  -19 o 3.108573  0.3436175 10.32948       2.133733  9.919869       2.930583  10.79160       3.112756  3.045136  0.4811909 3.172009  0.4906600 -0.1268733     0.6872349 
1 1 1 11 4  -18 o 1.571496  0.6285022 1.860860       2.990910  1.860860       2.990910  0.000000       0.000000  1.571496  0.6285022 ?         ?         ?              ?         
1 1 1 11 4  -17 o 1.949726  0.6521280 4.279405       2.989675  0.000000       0.000000  4.279405       2.989675  ?         ?         1.949726  0.6521280 ?              ?         
1 1 1 11 4  -16 o 4.102147  0.3153575 18.23319       2.492230  16.79508       3.997607  19.14749       3.187488  3.928560  0.5087878 4.275734  0.3727416 -0.3471737     0.6307150 
1 1 1 11 4  -15 o 2.398606  0.3703325 6.523923       1.725921  6.730301       2.396257  6.301446       2.487967  2.447456  0.5062451 2.349755  0.5406482 0.9770107E-01  0.7406650 
1 1 1 11 4  -14 o 1.251134  0.5196775 0.7652984      2.141096  0.7652984      2.141096  0.000000       0.000000  1.251134  0.5196775 ?         ?         ?              ?         
1 1 1 11 4  -13 o 1.837267  0.6091046 3.843090       2.609726  3.843090       2.609726  0.000000       0.000000  1.837267  0.6091046 ?         ?         ?              ?         
1 1 1 11 4  -12 f 5.300301  0.3911584 29.72100       4.146514  29.72100       4.146514  0.000000       0.000000  5.300301  0.3911584 ?         ?         ?              ?         
1 1 1 11 4  -11 o 1.909521  0.4008262 4.033747       1.695567  5.748738       2.521711  2.618592       2.290690  2.228829  0.5649565 1.590212  0.5687448 0.6386178      0.8016524 
1 1 1 11 4  -10 o 2.278707  0.3872974 5.979850       1.740012  5.534980       2.608049  6.336714       2.335882  2.183536  0.5852869 2.373878  0.5073819 -0.1903419     0.7745948 
1 1 1 11 4  -9  f 5.121774  0.2600444 27.09852       2.638528  29.90042       4.084310  25.09163       3.456629  5.336851  0.3826517 4.906696  0.3522359 0.4301553      0.5200889 
1 1 1 11 4  -8  o 8.178288  0.2293430 69.15734       3.749611  70.67319       5.401376  67.74735       5.209337  8.262597  0.3268570 8.093978  0.3218032 0.1686192      0.4586860 
1 1 1 11 4  -7  o 2.237411  0.3563927 5.588448       1.553076  5.597993       2.286287  5.580270       2.116311  2.232147  0.5215282 2.242675  0.4858718 -0.1052785E-01 0.7127854 
1 1 1 11 4  -6  o 0.6991903 0.3404693 -2.598413      1.529837  0.000000       0.000000  -2.598413      1.529837  ?         ?         0.6991903 0.3404693 ?              ?         
1 1 1 11 4  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 4  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 4  -3  o 4.243187  0.3570451 18.65055       3.030019  0.000000       0.000000  18.65055       3.030019  ?         ?         4.243187  0.3570451 ?              ?         
1 1 1 11 4  -2  o 1.654968  0.3871133 2.948748       1.496149  3.414600       1.860124  2.095116       2.517982  1.761616  0.5030297 1.548320  0.5885472 0.2132957      0.7742265 
1 1 1 11 4  -1  o 1.727543  0.3629031 3.174168       1.432611  1.652193       2.028098  4.689916       2.023945  1.396236  0.5288098 2.058850  0.4971465 -0.6626146     0.7258061 
1 1 1 11 4  0   o 4.317370  0.5835289 20.37013       5.038620  0.000000       0.000000  20.37013       5.038620  ?         ?         4.317370  0.5835289 ?              ?         
1 1 1 11 4  1   o 3.519690  0.3370183 12.59669       1.998767  14.24761       4.240133  12.12504       2.266373  3.608081  0.5875884 3.431299  0.3302500 0.1767819      0.6740365 
1 1 1 11 4  2   o 1.443016  0.4127111 1.379166       1.294063  1.364761       3.937171  1.380910       1.370188  1.662235  0.6985979 1.223798  0.4396392 0.4384371      0.8254221 
1 1 1 11 4  3   o 3.003008  0.4283760 12.34117       2.035000  6.334685       4.484368  13.89889       2.283684  2.327432  0.7985452 3.678584  0.3104025 -1.351152      0.8567521 
1 1 1 11 4  4   o 5.483193  0.4824553 32.06581       5.290791  0.000000       0.000000  32.06581       5.290791  ?         ?         5.483193  0.4824553 ?              ?         
1 1 1 11 4  5   o 3.418905  0.6196956 13.28256       4.081330  0.000000       0.000000  13.28256       4.081330  ?         ?         3.418905  0.6196956 ?              ?         
1 1 1 11 4  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 4  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 4  8   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 4  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 4  10  o 1.682291  0.6334077 2.789610       2.899319  2.789610       2.899319  0.000000       0.000000  1.682291  0.6334077 ?         ?         ?              ?         
1 1 1 11 4  11  o 1.223442  0.5539665 -0.9183054     2.913999  -0.9183054     2.913999  0.000000       0.000000  1.223442  0.5539665 ?         ?         ?              ?         
1 1 1 11 4  12  o 5.790330  0.3996174 35.55558       4.627834  35.55558       4.627834  0.000000       0.000000  5.790330  0.3996174 ?         ?         ?              ?         
1 1 1 11 4  13  o 3.416955  0.4124511 12.76281       2.675040  8.789334       3.455897  18.70208       4.225149  2.711247  0.6464362 4.122663  0.5124295 -1.411416      0.8249023 
1 1 1 11 4  14  o 1.656222  0.4732316 2.083580       2.403561  1.252729       3.138808  3.261468       3.737278  1.494666  0.6257190 1.817777  0.7101187 -0.3231113     0.9464633 
1 1 1 11 4  15  o 3.573725  0.7266603 15.50553       5.016853  15.50553       5.016853  0.000000       0.000000  3.573725  0.7266603 ?         ?         ?              ?         
1 1 1 11 4  16  o 1.387531  0.4336106 -0.1492427     2.357865  0.2651547      3.116407  -0.7040582     3.605952  1.388965  0.6033254 1.386098  0.6229536 0.2867341E-02  0.8672213 
1 1 1 11 4  17  o 2.149679  0.4743235 4.550190       2.407859  1.807110       3.071948  8.920469       3.877476  1.572483  0.6341031 2.726875  0.7055809 -1.154392      0.9486470 
1 1 1 11 4  18  o 1.155033  0.3765170 -2.806748      2.122565  0.2686132      3.079978  -5.588403      2.929214  1.390728  0.6019354 0.9193386 0.4524753 0.4713896      0.7530339 
1 1 1 11 4  19  o 1.179851  0.3521881 0.2521524      1.493169  -4.124385      3.203154  1.467215       1.687764  1.062982  0.5115241 1.296719  0.4842404 -0.2337369     0.7043761 
1 1 1 11 4  20  o 1.709861  0.4661058 2.622638       2.256228  2.963810       3.228778  2.297062       3.154110  1.762016  0.6672561 1.657706  0.6509897 0.1043100      0.9322115 
1 1 1 11 4  21  o 2.033971  0.4757656 4.561479       2.350705  2.708252       3.339516  6.381524       3.309485  1.735846  0.6731575 2.332097  0.6725107 -0.5962508     0.9515312 
1 1 1 11 4  22  o 1.884379  0.4453188 3.993006       1.963612  3.083071       3.351362  4.468679       2.423096  1.785411  0.6789161 1.983348  0.5764618 -0.1979365     0.8906376 
1 1 1 11 4  23  o 3.559198  0.2757625 13.19984       1.953358  14.52420       2.946144  12.16097       2.609347  3.714150  0.3966108 3.404246  0.3832489 0.3099041      0.5515250 
1 1 1 11 4  24  o 5.287813  0.2501351 29.05984       2.631704  27.21206       3.511715  31.42701       3.974727  5.103972  0.3440178 5.471654  0.3632107 -0.3676820     0.5002702 
1 1 1 11 4  25  o 1.594725  0.4614164 1.993889       2.330163  1.411860       3.670376  2.386854       3.015886  1.575477  0.6689708 1.613973  0.6356874 -0.3849638E-01 0.9228328 
1 1 1 11 4  26  o 1.629120  0.4290985 2.608450       2.030475  4.286411       2.669662  0.3057407      3.127410  1.894682  0.6154804 1.363558  0.5980685 0.5311236      0.8581970 
1 1 1 11 4  27  o 1.611305  0.3855308 2.201564       1.635014  5.262468       2.571515  0.1244482      2.118335  2.083394  0.5902494 1.139216  0.4961266 0.9441780      0.7710615 
1 1 1 11 4  28  o 4.604871  0.3474264 24.56346       2.382859  22.16141       5.493598  25.12012       2.644588  4.286151  0.6408544 4.923591  0.2685630 -0.6374393     0.6948528 
1 1 1 11 4  29  o 4.372324  0.3263472 19.27342       2.268566  24.38283       5.301744  18.12827       2.509946  4.578024  0.5790428 4.166624  0.3011966 0.4114008      0.6526943 
1 1 1 11 4  30  o 2.289879  0.4383965 7.006870       1.880950  3.793384       4.869134  7.570527       2.039251  1.916868  0.7887662 2.662890  0.3829019 -0.7460215     0.8767930 
1 1 1 11 4  31  o 2.016408  0.3448124 5.456624       1.817181  -1.778346      3.395680  8.360065       2.151121  1.233047  0.5727155 2.799769  0.3841604 -1.566721      0.6896247 
1 1 1 11 4  32  o 4.943472  0.2594315 26.43881       2.458999  23.88892       3.964718  28.03289       3.134769  4.699760  0.4218000 5.187184  0.3021649 -0.4874239     0.5188630 
1 1 1 11 4  33  o 1.693705  0.4868187 2.676570       2.060800  2.797612       2.211152  1.876232       5.685744  1.590028  0.5598336 1.797381  0.7965903 -0.2073530     0.9736374 
1 1 1 11 4  34  o 1.907093  0.3766051 4.244838       1.600123  2.278979       2.213867  6.395105       2.315376  1.479405  0.5541802 2.334782  0.5101077 -0.8553767     0.7532102 
1 1 1 11 4  35  o 2.378031  0.3474457 6.941560       1.664737  10.23263       2.323348  3.469113       2.386511  3.064835  0.3790332 1.691227  0.5824155 1.373608       0.6948914 
1 1 1 11 4  36  o 3.930520  0.2158142 16.41618       1.694791  17.47185       2.440392  15.43271       2.355455  4.055770  0.3008544 3.805269  0.3094992 0.2505009      0.4316285 
1 1 1 11 4  37  f 1.127617  0.3566993 -0.5258500E-02 1.617456  0.4683205      1.984775  -0.9416157     2.790846  1.123219  0.4846807 1.132015  0.5234713 -0.8796215E-02 0.7133986 
1 1 1 11 4  38  o 1.139453  0.3684113 -0.4953145     1.706006  -0.8448206     2.032285  0.3386603      3.139307  0.9769383 0.4499636 1.301968  0.5834725 -0.3250300     0.7368225 
1 1 1 11 4  39  o 1.489253  0.4241416 1.748057       1.883796  0.4111429      2.299943  4.473015       3.283563  1.171443  0.5133660 1.807064  0.6753070 -0.6356212     0.8482831 
1 1 1 11 4  40  o 1.944749  0.4497660 4.951399       2.460175  0.3680393      3.618147  8.892649       3.355145  1.354562  0.6149042 2.534937  0.6565445 -1.180375      0.8995320 
1 1 1 11 4  41  o 2.414184  0.3488942 6.947582       1.653575  9.167941       2.523895  5.277728       2.188763  2.798238  0.4509794 2.030130  0.5324718 0.7681077      0.6977884 
1 1 1 11 4  42  o 1.472785  0.4378122 2.402280       2.001768  -1.643413      5.729536  2.964775       2.136399  1.416106  0.6821260 1.529464  0.5490193 -0.1133585     0.8756244 
1 1 1 11 4  43  o 1.662613  0.4175405 3.833209       2.062684  -0.8456039E-01 3.645172  5.678610       2.501751  1.289226  0.5969017 2.035999  0.5840108 -0.7467726     0.8350810 
1 1 1 11 4  44  o 1.281196  0.3618242 1.342731       1.442031  3.055660       2.241529  0.1332363      1.883547  1.531139  0.5605177 1.031252  0.4576974 0.4998876      0.7236484 
1 1 1 11 4  45  o 2.319175  0.4091424 8.201647       2.027134  5.113256       3.580676  9.658383       2.459174  1.784627  0.6956580 2.853723  0.4308712 -1.069096      0.8182848 
1 1 1 11 4  46  o 1.168529  0.3692113 0.5853299      1.779901  1.159780       2.389229  -0.1310568     2.668120  1.217054  0.5284593 1.120003  0.5157507 0.9705091E-01  0.7384227 
1 1 1 11 4  47  o 1.042517  0.3356614 -0.3509557     1.615631  1.410967       2.267667  -2.167303      2.302424  1.207027  0.5194642 0.8780072 0.4252428 0.3290197      0.6713229 
1 1 1 11 4  48  o 1.200331  0.3662133 1.492415       1.616270  0.9598126      2.363779  1.960071       2.214972  1.143068  0.5097005 1.257593  0.5259791 -0.1145253     0.7324265 
1 1 1 11 5  -46 o 1.772724  0.4603592 5.759748       2.175653  6.251118       2.896163  5.123270       3.296180  1.893158  0.6418054 1.652289  0.6601578 0.2408693      0.9207185 
1 1 1 11 5  -45 o 2.719092  0.3741700 10.14936       1.987355  8.876128       2.817881  11.40943       2.803265  2.461177  0.5816718 2.977008  0.4708191 -0.5158317     0.7483400 
1 1 1 11 5  -44 o 1.472167  0.4269725 2.566400       2.042250  4.848166       3.167647  0.9432669      2.671643  1.724425  0.6590090 1.219910  0.5430740 0.5045158      0.8539451 
1 1 1 11 5  -43 o 1.560458  0.4595064 3.339050       2.422528  4.076753       3.092025  2.166424       3.898362  1.658167  0.6464258 1.462749  0.6532366 0.1954179      0.9190127 
1 1 1 11 5  -42 o 1.495537  0.4593010 2.463734       2.557575  2.079545       3.630194  2.842369       3.603863  1.458340  0.6418806 1.532735  0.6571293 -0.7439494E-01 0.9186020 
1 1 1 11 5  -41 o 1.884961  0.5792668 6.183187       4.328858  10.31586       5.992330  1.672602       6.260319  2.187579  0.8844017 1.582344  0.7483540 0.6052344      1.158534  
1 1 1 11 5  -40 o 2.760129  0.5766178 12.74339       3.266376  14.40108       6.199022  12.10625       3.843173  2.614449  0.9355544 2.905809  0.6743074 -0.2913601     1.153236  
1 1 1 11 5  -39 o 2.000306  0.5101235 6.167538       2.739617  3.969949       3.883068  8.345624       3.865798  1.699542  0.7023838 2.301069  0.7399736 -0.6015271     1.020247  
1 1 1 11 5  -38 o 1.489106  0.4843890 -2.526620      3.009826  7.233596       5.686550  -6.325016      3.547474  2.020308  0.8436843 0.9579041 0.4761592 1.062404       0.9687780 
1 1 1 11 5  -37 o 1.490291  0.4477404 1.802263       2.265537  3.554613       3.714674  0.7644066      2.858767  1.683214  0.6903502 1.297368  0.5703529 0.3858461      0.8954808 
1 1 1 11 5  -36 o 2.341593  0.4567559 7.651243       2.572381  12.08539       3.598940  3.019781       3.678144  3.053359  0.6106746 1.629827  0.6793970 1.423532       0.9135118 
1 1 1 11 5  -35 o 2.567333  0.3673573 8.040536       1.815604  7.911236       2.460224  8.195173       2.690505  2.563290  0.4978405 2.571376  0.5403334 -0.8085966E-02 0.7347145 
1 1 1 11 5  -34 o 2.824338  0.3385233 9.340713       1.867459  10.23783       2.703645  8.522200       2.582492  2.986826  0.4525950 2.661851  0.5035374 0.3249743      0.6770466 
1 1 1 11 5  -33 o 1.218480  0.3543657 -0.3087571     1.678467  2.989892       2.327208  -3.884896      2.423117  1.584931  0.5725067 0.8520296 0.4177754 0.7329014      0.7087314 
1 1 1 11 5  -32 o 4.074402  0.2359824 17.62542       1.912393  20.37546       2.817489  15.27607       2.604156  4.376361  0.3218987 3.772443  0.3451551 0.6039176      0.4719649 
1 1 1 11 5  -31 o 4.966629  0.3360884 28.45742       2.959491  25.50798       5.414036  29.71430       3.534260  4.639975  0.5834122 5.293283  0.3338438 -0.6533089     0.6721767 
1 1 1 11 5  -30 o 2.172581  0.4081618 6.775959       2.221291  -1.224561      4.832327  8.919362       2.501205  1.489790  0.6888799 2.855372  0.4379823 -1.365582      0.8163235 
1 1 1 11 5  -29 o 3.348556  0.4603723 12.73111       2.802815  16.57446       5.067762  11.03741       3.364173  3.626043  0.7241496 3.071069  0.5686631 0.5549741      0.9207445 
1 1 1 11 5  -28 o 3.630998  0.4088568 14.00604       2.792894  18.92669       5.103741  11.90266       3.336849  3.998894  0.6381440 3.263102  0.5113001 0.7357924      0.8177137 
1 1 1 11 5  -27 o 4.371138  0.2963884 20.58998       2.569235  24.19210       3.727151  17.32863       3.546473  4.755129  0.3919085 3.987146  0.4447383 0.7679830      0.5927769 
1 1 1 11 5  -26 o 1.733801  0.4714496 2.995022       2.070970  3.922845       4.147069  2.686766       2.390366  1.882379  0.7441477 1.585223  0.5790535 0.2971566      0.9428992 
1 1 1 11 5  -25 o 3.109460  0.3772553 11.78530       2.113950  8.878194       3.462919  13.51216       2.668954  2.665415  0.6544136 3.553505  0.3755381 -0.8880906     0.7545105 
1 1 1 11 5  -24 o 1.976574  0.4276330 4.766528       1.853492  4.407852       2.645331  5.112425       2.597783  1.905724  0.6120447 2.047424  0.5973955 -0.1417003     0.8552661 
1 1 1 11 5  -23 o 2.902533  0.3221219 9.226893       1.864528  10.11686       2.760464  8.480237       2.528464  3.030564  0.4554374 2.774502  0.4556609 0.2560620      0.6442438 
1 1 1 11 5  -22 o 0.9937719 0.3400434 -4.004005      2.072678  -5.166337      2.886204  -2.766238      2.978388  0.9137515 0.4496127 1.073792  0.5102612 -0.1600408     0.6800869 
1 1 1 11 5  -21 o 2.069974  0.4487944 4.956970       2.192187  7.630826       3.161008  2.479341       3.042809  2.512961  0.6301003 1.626986  0.6392490 0.8859750      0.8975888 
1 1 1 11 5  -20 o 3.829990  0.2979785 15.74003       2.272274  16.61337       3.136760  14.77568       3.296121  3.956471  0.3964088 3.703509  0.4449997 0.2529619      0.5959569 
1 1 1 11 5  -19 o 2.854617  0.3768436 9.196131       2.082835  7.383428       2.973414  10.94250       2.918500  2.517935  0.5991315 3.191298  0.4572591 -0.6733632     0.7536872 
1 1 1 11 5  -18 o 1.801797  0.3803854 3.473418       1.686198  0.7999831      2.468709  5.811371       2.308622  1.331363  0.5559282 2.272232  0.5193420 -0.9408693     0.7607709 
1 1 1 11 5  -17 o 2.176588  0.4353144 5.415889       1.970256  6.066947       2.975899  4.907785       2.628966  2.283688  0.6307256 2.069488  0.6001497 0.2142003      0.8706288 
1 1 1 11 5  -16 o 3.591517  0.3395660 13.34972       2.384467  16.03476       3.906079  11.75479       3.010484  3.856622  0.5064119 3.326412  0.4525123 0.5302105      0.6791320 
1 1 1 11 5  -15 o 1.527110  0.4358470 1.629782       1.903259  1.608696       3.590496  1.638023       2.244551  1.629796  0.6746315 1.424424  0.5520169 0.2053722      0.8716939 
1 1 1 11 5  -14 o 1.661549  0.4282013 2.690461       1.800167  2.949081       2.962420  2.539056       2.266667  1.732817  0.6426390 1.590281  0.5660746 0.1425353      0.8564026 
1 1 1 11 5  -13 o 1.730165  0.4028634 3.159477       1.639824  4.131505       2.395720  2.302620       2.249319  1.917108  0.5773525 1.543223  0.5620141 0.3738850      0.8057269 
1 1 1 11 5  -12 o 5.046426  0.3826667 26.61082       3.862199  26.61082       3.862199  0.000000       0.000000  5.046426  0.3826667 ?         ?         ?              ?         
1 1 1 11 5  -11 o 3.677407  0.4122096 14.23999       3.031725  14.23999       3.031725  0.000000       0.000000  3.677407  0.4122096 ?         ?         ?              ?         
1 1 1 11 5  -10 o 2.354733  0.5735617 6.339373       2.676158  6.339373       2.676158  0.000000       0.000000  2.354733  0.5735617 ?         ?         ?              ?         
1 1 1 11 5  -9  o 5.696271  0.2537837 33.82857       2.889351  34.00934       4.021829  33.63575       4.153679  5.716558  0.3517701 5.675984  0.3658995 0.4057407E-01  0.5075674 
1 1 1 11 5  -8  o 6.171444  0.2628870 39.98513       3.223328  40.99422       4.354959  38.76259       4.793477  6.275646  0.3469729 6.067243  0.3950292 0.2084031      0.5257740 
1 1 1 11 5  -7  o 5.226414  0.3914115 28.77907       4.091357  0.000000       0.000000  28.77907       4.091357  ?         ?         5.226414  0.3914115 ?              ?         
1 1 1 11 5  -6  o 1.359148  0.3418252 0.9325287      1.495625  3.621309       1.983733  -2.608957      2.276660  1.792301  0.5217748 0.9259956 0.4417339 0.8663052      0.6836504 
1 1 1 11 5  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 5  -4  o 0.7476492 0.3641686 -2.914214      1.753741  0.000000       0.000000  -2.914214      1.753741  ?         ?         0.7476492 0.3641686 ?              ?         
1 1 1 11 5  -3  o 2.858315  0.3676075 8.583085       2.101476  0.000000       0.000000  8.583085       2.101476  ?         ?         2.858315  0.3676075 ?              ?         
1 1 1 11 5  -2  o 2.157551  0.4725057 5.207973       1.982454  0.000000       0.000000  5.207973       1.982454  ?         ?         2.157551  0.4725057 ?              ?         
1 1 1 11 5  -1  o 1.344682  0.6127749 -1.148299      3.637412  0.000000       0.000000  -1.148299      3.637412  ?         ?         1.344682  0.6127749 ?              ?         
1 1 1 11 5  0   o 2.709726  0.3400166 9.340327       1.686651  3.660174       2.585736  13.54700       2.225223  1.803065  0.6064582 3.616388  0.3076582 -1.813323      0.6800332 
1 1 1 11 5  1   o 1.903705  0.3286243 4.037273       1.238961  4.458857       1.825459  3.677206       1.687027  1.995657  0.4658373 1.811753  0.4636501 0.1839037      0.6572487 
1 1 1 11 5  2   o 1.144523  0.3327687 0.6689094      1.170837  0.7985915      2.012136  0.6025214      1.439668  1.228998  0.5065398 1.060048  0.4316914 0.1689502      0.6655374 
1 1 1 11 5  3   o 2.475335  0.5298832 7.636243       2.829067  7.952201       4.322552  7.399482       3.741803  2.502520  0.7797238 2.448150  0.7177296 0.5436969E-01  1.059766  
1 1 1 11 5  4   o 3.728522  0.7116709 16.78496       5.113362  16.78496       5.113362  0.000000       0.000000  3.728522  0.7116709 ?         ?         ?              ?         
1 1 1 11 5  5   f 1.449486  0.4303864 0.4733371      1.499939  3.580270       4.098938  -0.7028507E-02 1.611727  1.893069  0.7425313 1.005904  0.4354044 0.8871650      0.8607727 
1 1 1 11 5  6   o 1.701311  0.4966192 1.805562       2.761031  3.610859       4.169829  0.3960919      3.684442  1.906908  0.7486162 1.495714  0.6527606 0.4111944      0.9932384 
1 1 1 11 5  7   o 2.715909  0.4219880 6.957804       1.765504  11.18009       4.460839  6.173582       1.922482  3.013056  0.7445540 2.418762  0.3974103 0.5942934      0.8439761 
1 1 1 11 5  8   o 2.728180  0.4240515 8.340614       1.950885  8.738650       4.167573  8.228918       2.207707  2.660821  0.7505746 2.795539  0.3948626 -0.1347175     0.8481030 
1 1 1 11 5  9   o 1.437778  0.4189949 0.4110564      1.507704  3.602054       3.734034  -0.2105191     1.648018  1.885214  0.7166862 0.9903430 0.4342670 0.8948707      0.8379898 
1 1 1 11 5  10  o 1.574470  0.6749598 0.8749251      3.801459  0.8749251      3.801459  0.000000       0.000000  1.574470  0.6749598 ?         ?         ?              ?         
1 1 1 11 5  11  o 1.933701  0.4188931 4.045259       1.641717  4.597560       3.139532  3.837398       1.926031  2.013164  0.6681092 1.854237  0.5054858 0.1589272      0.8377863 
1 1 1 11 5  12  o 4.999918  0.3996499 26.22452       3.996434  26.22452       3.996434  0.000000       0.000000  4.999918  0.3996499 ?         ?         ?              ?         
1 1 1 11 5  13  o 3.589318  0.5155238 11.91007       3.336207  24.76188       6.832142  7.886081       3.822989  4.609562  0.7410836 2.569074  0.7168362 2.040488       1.031048  
1 1 1 11 5  14  o 1.402144  0.6251655 -0.5514535     3.555147  0.000000       0.000000  -0.5514535     3.555147  ?         ?         1.402144  0.6251655 ?              ?         
1 1 1 11 5  15  o 1.827412  0.5151459 0.4944178      3.470693  -7.144845      5.207484  6.599727       4.655390  1.301619  0.6325264 2.353205  0.8132721 -1.051587      1.030292  
1 1 1 11 5  16  o 1.605932  0.5052954 -0.9257890     3.433998  -4.618528      5.163433  2.002917       4.598351  1.410567  0.6707475 1.801298  0.7559044 -0.3907316     1.010591  
1 1 1 11 5  17  o 2.687018  0.5923445 9.113234       3.545709  10.01888       4.955172  8.162967       5.075784  2.821167  0.8256157 2.552869  0.8496155 0.2682977      1.184689  
1 1 1 11 5  18  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 5  19  o 1.892204  0.5278989 0.8476136      2.827610  -1.818761      3.278847  8.584491       5.585261  1.226852  0.5673503 2.557555  0.8904058 -1.330703      1.055798  
1 1 1 11 5  20  o 1.715184  0.4389668 3.184498       2.090135  -0.7891890     4.179199  4.509965       2.413686  1.461287  0.6623800 1.969080  0.5762119 -0.5077922     0.8779336 
1 1 1 11 5  21  o 3.135707  0.3558841 11.52073       1.938058  9.620502       3.446497  12.39947       2.343722  2.834472  0.6247879 3.436941  0.3409604 -0.6024694     0.7117682 
1 1 1 11 5  22  o 1.697986  0.6702533 2.871425       3.359688  0.000000       0.000000  2.871425       3.359688  ?         ?         1.697986  0.6702533 ?              ?         
1 1 1 11 5  23  o 3.276853  0.3710393 11.46139       2.431682  0.000000       0.000000  11.46139       2.431682  ?         ?         3.276853  0.3710393 ?              ?         
1 1 1 11 5  24  o 2.180023  0.6959881 6.110240       3.424599  0.000000       0.000000  6.110240       3.424599  ?         ?         2.180023  0.6959881 ?              ?         
1 1 1 11 5  25  o 2.146457  0.7751262 6.061872       4.265553  0.000000       0.000000  6.061872       4.265553  ?         ?         2.146457  0.7751262 ?              ?         
1 1 1 11 5  26  o 1.597479  0.3953794 2.727175       1.946529  -5.891292      4.552510  4.655282       2.153285  1.202858  0.5860793 1.992100  0.5308582 -0.7892412     0.7907587 
1 1 1 11 5  27  o 1.836288  0.4956566 3.240723       1.997928  4.919716       5.113579  2.938242       2.170448  2.049119  0.8209949 1.623457  0.5555801 0.4256625      0.9913132 
1 1 1 11 5  28  o 1.710808  0.4285211 2.743232       1.728425  5.050190       3.181954  1.777620       2.058615  2.031630  0.6725298 1.389985  0.5312486 0.6416450      0.8570422 
1 1 1 11 5  29  o 4.872756  0.3092529 26.08315       2.950633  20.44673       4.173018  31.71854       4.172633  4.294429  0.4858641 5.451083  0.3827344 -1.156654      0.6185059 
1 1 1 11 5  30  o 1.089674  0.3416989 -0.8761806     1.620065  -3.493364      2.495321  1.030833       2.130033  0.9097105 0.4411013 1.269637  0.5219790 -0.3599269     0.6833978 
1 1 1 11 5  31  o 2.865023  0.3254388 9.384309       1.773444  11.25656       2.464587  7.373980       2.553851  3.229874  0.3815300 2.500171  0.5273297 0.7297027      0.6508777 
1 1 1 11 5  32  o 1.680239  0.5071005 2.634947       2.865784  2.729804       3.426050  2.413950       5.229395  1.629417  0.6650231 1.731060  0.7657334 -0.1016432     1.014201  
1 1 1 11 5  33  o 1.694545  0.4512788 3.697828       2.185484  4.728436       2.341908  -3.253019      6.081938  1.934002  0.5680460 1.455089  0.7013801 0.4789133      0.9025577 
1 1 1 11 5  34  o 1.312960  0.3811311 1.451227       1.603226  1.350882       2.261318  1.552642       2.273338  1.297091  0.5360272 1.328829  0.5419579 -0.3173721E-01 0.7622621 
1 1 1 11 5  35  o 1.752295  0.3838450 3.967765       1.889521  6.423341       2.325255  -0.8059933     3.242083  2.284352  0.5205526 1.220238  0.5642455 1.064114       0.7676901 
1 1 1 11 5  36  o 1.627848  0.4470156 2.694407       2.337492  5.590958       3.239057  -0.4534792     3.376662  1.989788  0.6787161 1.265909  0.5819246 0.7238786      0.8940312 
1 1 1 11 5  37  o 1.755815  0.4436455 4.075336       1.921126  4.102805       2.342090  4.018847       3.358675  1.776058  0.5764623 1.735572  0.6745195 0.4048574E-01  0.8872911 
1 1 1 11 5  38  o 1.338174  0.3937584 1.572758       1.767866  2.322335       2.108383  -0.2021041     3.244321  1.422890  0.5391100 1.253458  0.5740584 0.1694320      0.7875167 
1 1 1 11 5  39  o 1.692016  0.4020768 3.796177       1.919924  5.890666       2.419171  0.2322329      3.155680  2.116101  0.5620993 1.267931  0.5750717 0.8481708      0.8041537 
1 1 1 11 5  40  o 1.473244  0.4187316 1.770918       1.724539  4.972033       3.345885  0.6128690      2.012445  1.821525  0.6814938 1.124964  0.4867347 0.6965613      0.8374631 
1 1 1 11 5  41  o 1.275145  0.3735579 1.407327       1.547369  2.221489       2.389528  0.8193619      2.030636  1.398351  0.5608811 1.151939  0.4935529 0.2464120      0.7471159 
1 1 1 11 5  42  o 0.9302121 0.3134529 -1.794354      1.614615  -2.240279      2.378091  -1.412992      2.199208  0.9187446 0.4417709 0.9416798 0.4448026 -0.2293521E-01 0.6269057 
1 1 1 11 5  43  f 1.661364  0.4080652 3.918649       1.842233  1.662302       2.903481  5.439116       2.383441  1.344986  0.5832841 1.977742  0.5708314 -0.6327564     0.8161303 
1 1 1 11 5  44  o 1.922443  0.4220934 5.962410       1.983108  3.528224       3.432453  7.182048       2.429647  1.544167  0.6508037 2.300719  0.5376856 -0.7565529     0.8441867 
1 1 1 11 5  45  o 1.414664  0.3630984 1.994722       1.592082  5.330488       2.349494  -0.8374773     2.164904  1.880255  0.5729932 0.9490730 0.4461399 0.9311818      0.7261969 
1 1 1 11 5  46  o 1.218900  0.3453171 0.9583330      1.558821  -2.278574      2.271838  3.838046       2.142826  0.8541707 0.4157100 1.583629  0.5515077 -0.7294584     0.6906341 
1 1 1 11 6  -44 o 1.632563  0.5135854 5.975621       3.249542  7.396691       6.334444  5.468078       3.785619  1.625189  0.7637034 1.639937  0.6869040 -0.1474786E-01 1.027171  
1 1 1 11 6  -43 o 1.201415  0.4174240 -1.484356      3.103680  -1.316369      6.089729  -1.543302      3.607348  1.297779  0.6413158 1.105050  0.5344953 0.1927295      0.8348480 
1 1 1 11 6  -42 o 1.155778  0.4077823 -2.415481      2.325366  1.317771       6.020703  -3.070017      2.520987  1.437916  0.6942935 0.8736395 0.4279042 0.5642768      0.8155645 
1 1 1 11 6  -41 o 2.518307  0.4567788 11.42271       2.547110  6.706709       5.735997  12.58105       2.842761  1.807134  0.8005472 3.229480  0.4401267 -1.422346      0.9135576 
1 1 1 11 6  -40 o 2.098307  0.4506088 6.465345       2.040139  6.853508       3.155212  6.186467       2.674418  2.113710  0.6673387 2.082905  0.6056831 0.3080511E-01  0.9012175 
1 1 1 11 6  -39 f 1.372718  0.4187851 1.324503       2.148028  3.324173       3.181747  -0.3501593     2.911722  1.580029  0.6424149 1.165407  0.5374262 0.4146228      0.8375703 
1 1 1 11 6  -38 o 1.480311  0.4109867 2.515700       1.961594  0.1063290E-01  3.122194  4.149381       2.521354  1.230637  0.5634389 1.729985  0.5984789 -0.4993473     0.8219734 
1 1 1 11 6  -37 o 1.435782  0.4422684 1.775416       2.302631  1.391913       2.882264  2.452006       3.828350  1.343162  0.5818206 1.528402  0.6662509 -0.1852396     0.8845369 
1 1 1 11 6  -36 o 1.520543  0.4451351 2.636394       2.212554  2.934736       2.918692  2.233314       3.392547  1.549964  0.6205218 1.491121  0.6383837 0.5884254E-01  0.8902702 
1 1 1 11 6  -35 o 1.363438  0.4325325 0.7372318      2.437431  0.5623995      3.302761  0.9463432      3.612063  1.328355  0.5966601 1.398522  0.6263660 -0.7016671E-01 0.8650651 
1 1 1 11 6  -34 o 1.646284  0.4431357 2.890428       1.975583  1.515390       2.435327  5.536857       3.378549  1.332865  0.5539814 1.959702  0.6917959 -0.6268368     0.8862714 
1 1 1 11 6  -33 o 3.846440  0.2709141 16.60002       2.030379  12.70137       2.871426  20.49847       2.871354  3.339662  0.4298977 4.353219  0.3297967 -1.013557      0.5418283 
1 1 1 11 6  -32 o 1.910477  0.4194216 4.751070       1.804591  3.689298       2.520095  5.868505       2.585310  1.698819  0.5977163 2.122136  0.5885516 -0.4233170     0.8388431 
1 1 1 11 6  -31 o 1.397094  0.4273216 1.121257       2.076857  2.459063       3.590989  0.4488621      2.545833  1.570281  0.6639428 1.223906  0.5381403 0.3463758      0.8546432 
1 1 1 11 6  -30 o 0.9708477 0.3275827 -2.399407      1.784885  -1.568416      2.497050  -3.267560      2.552272  1.024565  0.4808298 0.9171301 0.4450217 0.1074351      0.6551654 
1 1 1 11 6  -29 o 3.138984  0.4092030 12.59600       2.401664  9.401688       3.714533  14.89056       3.148220  2.632158  0.6952502 3.645810  0.4317586 -1.013652      0.8184059 
1 1 1 11 6  -28 o 3.054640  0.3748793 10.79870       2.090021  11.39011       3.656432  10.51169       2.547154  3.016504  0.6265510 3.092776  0.4117909 -0.7627201E-01 0.7497586 
1 1 1 11 6  -27 o 2.216612  0.5048506 5.469287       2.007572  8.298100       5.275075  4.990171       2.170937  2.380917  0.8616471 2.052307  0.5263655 0.3286099      1.009701  
1 1 1 11 6  -26 o 1.415590  0.4103162 1.279012       1.703365  2.422380       3.175478  0.8171170      2.018310  1.614605  0.6469449 1.216574  0.5048759 0.3980306      0.8206323 
1 1 1 11 6  -25 o 3.073760  0.3626270 10.51460       2.037210  11.22952       3.571052  10.16967       2.480432  3.071417  0.6028607 3.076102  0.4031778 -0.4685879E-02 0.7252540 
1 1 1 11 6  -24 o 3.800133  0.3221104 16.47232       2.099847  14.20291       4.005749  17.33224       2.465796  3.520290  0.5689517 4.079977  0.3021826 -0.5596874     0.6442207 
1 1 1 11 6  -23 o 1.956159  0.4973042 4.007228       2.188125  6.274328       4.503050  3.306458       2.503567  2.201096  0.7961736 1.711222  0.5961153 0.4898745      0.9946083 
1 1 1 11 6  -22 o 2.194825  0.4982193 6.107332       2.361122  5.599123       4.644772  6.284420       2.741803  2.106122  0.7996452 2.283527  0.5945228 -0.1774054     0.9964386 
1 1 1 11 6  -21 o 1.243066  0.3984317 -0.6037295     2.098009  -1.854108      3.564886  0.5882855E-01  2.594997  1.251779  0.5832086 1.234352  0.5430090 0.1742744E-01  0.7968633 
1 1 1 11 6  -20 o 5.150367  0.3718981 28.35866       3.830823  0.000000       0.000000  28.35866       3.830823  ?         ?         5.150367  0.3718981 ?              ?         
1 1 1 11 6  -19 o 1.397375  0.3988959 0.6379050      1.899085  3.512687       2.800013  -1.811096      2.584355  1.744623  0.6282899 1.050127  0.4916540 0.6944964      0.7977918 
1 1 1 11 6  -18 o 1.397213  0.5868741 1.168320       2.775938  1.168320       2.775938  0.000000       0.000000  1.397213  0.5868741 ?         ?         ?              ?         
1 1 1 11 6  -17 o 3.180336  0.3502991 11.26560       2.221680  11.74386       3.291533  10.86539       3.011032  3.232809  0.5090826 3.127864  0.4813240 0.1049449      0.7005982 
1 1 1 11 6  -16 o 2.699501  0.3936208 8.567929       2.078617  7.130203       3.067100  9.789194       2.826797  2.418254  0.6284157 2.980747  0.4741760 -0.5624931     0.7872415 
1 1 1 11 6  -15 o 1.197209  0.3506596 -1.128923      1.639789  2.693507       2.409062  -4.428841      2.238359  1.600761  0.5818328 0.7936573 0.3915602 0.8071033      0.7013193 
1 1 1 11 6  -14 o 1.212878  0.3663939 -0.3750751     1.717381  1.834360       2.416932  -2.628233      2.440730  1.461601  0.5710409 0.9641548 0.4592280 0.4974465      0.7327878 
1 1 1 11 6  -13 o 3.288711  0.3222497 11.61398       2.115395  12.51825       3.106415  10.83203       2.888678  3.407569  0.4558111 3.169853  0.4556485 0.2377162      0.6444993 
1 1 1 11 6  -12 o 3.042339  0.6161662 10.74520       3.620638  0.000000       0.000000  10.74520       3.620638  ?         ?         3.042339  0.6161662 ?              ?         
1 1 1 11 6  -11 o 1.232354  0.5384362 -0.5103873E-01 2.513227  -0.5103873E-01 2.513227  0.000000       0.000000  1.232354  0.5384362 ?         ?         ?              ?         
1 1 1 11 6  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 6  -9  o 1.627566  0.5940861 2.624795       2.515428  2.624795       2.515428  0.000000       0.000000  1.627566  0.5940861 ?         ?         ?              ?         
1 1 1 11 6  -8  o 7.536050  0.3505602 58.95747       5.283679  58.95747       5.283679  0.000000       0.000000  7.536050  0.3505602 ?         ?         ?              ?         
1 1 1 11 6  -7  o 1.310903  0.3757724 0.9778883      1.550223  0.4024746      2.198738  1.546660       2.186010  1.223848  0.5186105 1.397959  0.5439326 -0.1741112     0.7515448 
1 1 1 11 6  -6  o 1.891173  0.4206052 3.498704       1.818035  6.161721       2.958943  1.883698       2.304288  2.307278  0.6255155 1.475068  0.5624635 0.8322099      0.8412103 
1 1 1 11 6  -5  o 2.067700  0.6469511 4.891328       2.972281  4.891328       2.972281  0.000000       0.000000  2.067700  0.6469511 ?         ?         ?              ?         
1 1 1 11 6  -4  o 4.599718  0.3746253 22.04868       3.446342  0.000000       0.000000  22.04868       3.446342  ?         ?         4.599718  0.3746253 ?              ?         
1 1 1 11 6  -3  o 2.406516  0.4758133 6.880132       2.264794  7.157655       2.668037  6.164493       4.284389  2.525235  0.5443100 2.287797  0.7805895 0.2374380      0.9516267 
1 1 1 11 6  -2  o 1.355212  0.6181099 -1.455077      3.711197  0.000000       0.000000  -1.455077      3.711197  ?         ?         1.355212  0.6181099 ?              ?         
1 1 1 11 6  -1  o 2.034533  0.4311311 4.957120       1.773664  2.932548       4.007706  5.450241       1.977908  1.838947  0.7300909 2.230119  0.4587627 -0.3911713     0.8622621 
1 1 1 11 6  0   o 2.740824  0.4120939 7.219766       1.825015  11.10967       4.196880  6.312679       2.026662  3.068129  0.6994849 2.413520  0.4358974 0.6546092      0.8241879 
1 1 1 11 6  1   o 1.026829  0.5000591 -5.189357      3.302337  0.000000       0.000000  -5.189357      3.302337  ?         ?         1.026829  0.5000591 ?              ?         
1 1 1 11 6  2   o 1.592221  0.6725184 1.154473       3.678195  0.000000       0.000000  1.154473       3.678195  ?         ?         1.592221  0.6725184 ?              ?         
1 1 1 11 6  3   o 3.551325  0.3424935 12.67991       2.207507  11.62521       2.581424  15.55016       4.258476  3.335539  0.3869577 3.767112  0.5652176 -0.4315729     0.6849870 
1 1 1 11 6  4   o 2.290045  0.4000711 7.241826       2.039339  0.2795507      4.261758  9.309527       2.322507  1.596006  0.6991355 2.984084  0.3891491 -1.388077      0.8001422 
1 1 1 11 6  5   o 1.782802  0.4174246 -0.2231119     1.702159  8.871346       4.057220  -2.165783      1.875166  2.716982  0.7307348 0.8486230 0.4037322 1.868359       0.8348491 
1 1 1 11 6  6   o 1.868622  0.4706003 3.301936       1.867125  4.670158       4.231232  2.971093       2.080656  2.075858  0.7683915 1.661386  0.5435374 0.4144719      0.9412006 
1 1 1 11 6  7   o 1.501817  0.4384591 1.199897       2.191138  -0.7813413     3.632427  2.333175       2.747241  1.394390  0.6260665 1.609244  0.6140246 -0.2148542     0.8769182 
1 1 1 11 6  8   o 5.871137  0.2970527 37.93131       3.010306  32.91647       5.753386  39.82171       3.532412  5.508988  0.5221817 6.233286  0.2833507 -0.7242975     0.5941055 
1 1 1 11 6  9   o 1.750326  0.5053219 1.733267       2.904382  4.357729       4.263489  -0.5392327     3.967317  2.029161  0.7671555 1.471492  0.6579310 0.5576693      1.010644  
1 1 1 11 6  10  o 1.187381  0.3787878 -0.3856757     1.682472  -2.729096      3.707362  0.2221355      1.888097  1.254793  0.5879181 1.119969  0.4777792 0.1348239      0.7575755 
1 1 1 11 6  11  o 1.658697  0.3676568 3.330120       1.625570  -3.858268      3.985749  4.764396       1.780371  1.235823  0.5881338 2.081571  0.4413443 -0.8457477     0.7353136 
1 1 1 11 6  12  o 6.585162  0.2844845 44.59855       3.746753  0.000000       0.000000  44.59855       3.746753  ?         ?         6.585162  0.2844845 ?              ?         
1 1 1 11 6  13  f 4.982301  0.3112512 26.08799       3.069625  22.28811       4.027042  31.35768       4.742350  4.556787  0.4418730 5.407816  0.4384719 -0.8510294     0.6225024 
1 1 1 11 6  14  o 1.263391  0.4243875 -3.016904      2.762609  -7.312233      5.353751  -1.458132      3.225161  1.290727  0.6303558 1.236055  0.5683931 0.5467212E-01  0.8487750 
1 1 1 11 6  15  o 2.656735  0.6186165 8.809679       3.158232  11.44600       8.105584  8.337804       3.429250  2.701083  1.048386  2.612387  0.6569866 0.8869576E-01  1.237233  
1 1 1 11 6  16  o 3.921356  0.6080137 17.95041       4.768477  17.95041       4.768477  0.000000       0.000000  3.921356  0.6080137 ?         ?         ?              ?         
1 1 1 11 6  17  o 1.663615  0.5185381 1.286295       3.315449  2.239958       4.043920  -0.6690642     5.790533  1.683254  0.7077485 1.643976  0.7580363 0.3927863E-01  1.037076  
1 1 1 11 6  18  o 1.212543  0.3975422 -3.273464      2.063233  1.946351       3.884677  -5.324492      2.435079  1.629683  0.6898915 0.7954032 0.3952327 0.8342797      0.7950844 
1 1 1 11 6  19  o 1.812087  0.7814332 2.711717       5.152538  0.000000       0.000000  2.711717       5.152538  ?         ?         1.812087  0.7814332 ?              ?         
1 1 1 11 6  20  o 1.487678  0.6307247 1.360740       3.254745  0.000000       0.000000  1.360740       3.254745  ?         ?         1.487678  0.6307247 ?              ?         
1 1 1 11 6  21  o 3.226054  0.5762645 12.27706       3.581689  0.000000       0.000000  12.27706       3.581689  ?         ?         3.226054  0.5762645 ?              ?         
1 1 1 11 6  22  o 1.286233  0.5776411 -0.4142512     3.094160  0.000000       0.000000  -0.4142512     3.094160  ?         ?         1.286233  0.5776411 ?              ?         
1 1 1 11 6  23  f 3.617107  0.3492165 13.80531       2.526307  0.000000       0.000000  13.80531       2.526307  ?         ?         3.617107  0.3492165 ?              ?         
1 1 1 11 6  24  o 2.012014  0.5498562 4.495286       2.821045  5.553481       5.797577  4.167012       3.229107  2.138628  0.8680539 1.885400  0.6751665 0.2532285      1.099712  
1 1 1 11 6  25  o 3.127335  0.4682698 9.429265       2.557637  19.31711       5.346568  6.495110       2.912500  3.944610  0.7035056 2.310060  0.6182122 1.634550       0.9365396 
1 1 1 11 6  26  o 1.584575  0.5018632 -1.569447      2.394055  -3.048277      2.605704  6.440335       6.064239  0.9664148 0.4641033 2.202736  0.8899858 -1.236321      1.003726  
1 1 1 11 6  27  o 1.408852  0.4250174 0.9532930      2.131824  1.881042       3.066691  0.8572399E-01  2.965560  1.518860  0.6255987 1.298843  0.5754872 0.2200170      0.8500349 
1 1 1 11 6  28  o 2.272710  0.3743362 6.515181       1.826481  9.235194       2.455601  3.146872       2.732615  2.890602  0.4247560 1.654818  0.6165167 1.235784       0.7486725 
1 1 1 11 6  29  o 2.415479  0.4637520 7.849474       2.280306  7.182299       3.770037  8.234365       2.863483  2.252421  0.7313929 2.578537  0.5703756 -0.3261158     0.9275041 
1 1 1 11 6  30  o 1.158744  0.3666712 -1.316024      2.008300  -6.049182      3.201408  1.755227       2.578833  0.9172902 0.4553496 1.400197  0.5748459 -0.4829066     0.7333424 
1 1 1 11 6  31  o 2.287224  0.4363618 7.464460       2.207891  4.355427       3.571960  9.386792       2.808716  1.800558  0.6967643 2.773890  0.5255151 -0.9733324     0.8727237 
1 1 1 11 6  32  o 1.442851  0.4806062 -0.6312301     3.100574  -1.212759      3.589115  1.079368       6.155677  1.243669  0.5813545 1.642033  0.7654777 -0.3983635     0.9612123 
1 1 1 11 6  33  o 3.395291  0.4969801 11.58580       2.525990  9.301235       2.731330  25.08866       6.640274  2.766659  0.5124886 4.023924  0.8516526 -1.257265      0.9939601 
1 1 1 11 6  34  o 1.205531  0.3706098 0.2953852      1.797319  1.834183       2.235698  -2.516207      3.022029  1.357612  0.5432383 1.053450  0.5042803 0.3041614      0.7412196 
1 1 1 11 6  35  o 1.595750  0.4231387 2.857458       1.826417  1.610419       2.326976  4.858340       2.947561  1.326778  0.5455362 1.864721  0.6469743 -0.5379430     0.8462774 
1 1 1 11 6  36  o 1.263616  0.4046335 -0.5807365     2.073377  -2.189045      2.523770  2.758493       3.636538  0.9649945 0.4616473 1.562238  0.6646765 -0.5972430     0.8092670 
1 1 1 11 6  37  o 1.563461  0.4328976 3.147199       1.988602  3.636025       2.527293  2.352566       3.222269  1.645845  0.5962875 1.481077  0.6277280 0.1647679      0.8657951 
1 1 1 11 6  38  o 0.9624438 0.3244189 -1.779211      1.620548  -0.9972838     2.735341  -2.202092      2.011582  1.086872  0.5078780 0.8380161 0.4037950 0.2488554      0.6488378 
1 1 1 11 6  39  o 1.142377  0.3654214 -0.5582118E-01 1.823393  -1.223148      2.740082  0.8719372      2.442783  1.066637  0.5015695 1.218118  0.5315632 -0.1514807     0.7308429 
1 1 1 11 6  40  o 1.735376  0.4648411 4.510640       2.162139  4.326735       4.030715  4.584935       2.561915  1.682937  0.7070498 1.787815  0.6036469 -0.1048787     0.9296822 
1 1 1 11 6  41  o 2.884932  0.3958727 11.15866       2.148628  11.24392       2.711375  11.01476       3.522706  3.047407  0.4448658 2.722456  0.6549466 0.3249512      0.7917454 
1 1 1 11 6  42  o 1.125825  0.3622007 0.3447331      1.758938  0.4447857      2.247996  0.1867695      2.824619  1.099288  0.4931151 1.152363  0.5306552 -0.5307472E-01 0.7244015 
1 1 1 11 6  43  o 1.077368  0.3559149 -0.4432713     1.852317  -1.492036      2.396209  1.113973       2.919875  0.9355475 0.4481570 1.219189  0.5530434 -0.2836418     0.7118298 
1 1 1 11 6  44  o 1.375901  0.3843471 2.138237       1.771853  -0.4940386     2.446006  5.044513       2.570160  1.012326  0.4753431 1.739477  0.6041024 -0.7271512     0.7686942 
1 1 1 11 7  -41 o 1.279998  0.3696924 0.5814632      1.874247  -3.927806      2.667403  4.978778       2.634082  0.8412163 0.4172550 1.718780  0.6104001 -0.8775632     0.7393849 
1 1 1 11 7  -40 o 1.275805  0.3920413 1.328903       1.996097  3.610482       2.805545  -1.010042      2.840597  1.507773  0.6066960 1.043837  0.4966945 0.4639356      0.7840825 
1 1 1 11 7  -39 o 1.653743  0.4394319 4.339498       1.995889  3.772667       3.069226  4.754835       2.627257  1.560050  0.6321590 1.747435  0.6105543 -0.1873854     0.8788638 
1 1 1 11 7  -38 o 1.488489  0.4363115 2.478016       2.108206  4.806739       3.406732  1.032733       2.683832  1.731205  0.6775218 1.245773  0.5499412 0.4854323      0.8726231 
1 1 1 11 7  -37 o 1.279354  0.3812105 1.077291       1.834459  -1.459218      2.813377  2.953385       2.419564  1.055685  0.4999861 1.503023  0.5755863 -0.4473377     0.7624210 
1 1 1 11 7  -36 o 3.967394  0.2681332 17.84644       2.124009  18.53832       3.113472  17.24413       2.904959  4.030219  0.3862659 3.904569  0.3719949 0.1256492      0.5362663 
1 1 1 11 7  -35 o 2.049579  0.4381378 6.423745       2.256270  8.763570       2.893324  2.792830       3.604238  2.561281  0.5784855 1.537877  0.6581897 1.023404       0.8762757 
1 1 1 11 7  -34 o 1.640566  0.3776876 2.736735       2.066760  6.922352       2.607291  -4.339876      3.390178  2.277909  0.5728617 1.003223  0.4923628 1.274686       0.7553751 
1 1 1 11 7  -33 o 1.394608  0.4038854 1.454042       2.118015  3.814736       2.584566  -3.372793      3.695719  1.683019  0.6038945 1.106196  0.5364747 0.5768231      0.8077708 
1 1 1 11 7  -32 o 2.160810  0.4290259 6.138791       1.938580  8.134213       3.007945  4.721117       2.535366  2.454381  0.6142382 1.867238  0.5991363 0.5871437      0.8580518 
1 1 1 11 7  -31 o 1.327397  0.3964847 1.391532       1.808006  0.9628247      2.782013  1.704993       2.378870  1.304893  0.5684103 1.349901  0.5529106 -0.4500890E-01 0.7929693 
1 1 1 11 7  -30 o 1.528860  0.4012990 1.953135       1.982842  -1.777165      2.884219  5.296215       2.730422  1.078519  0.5094229 1.979201  0.6202031 -0.9006823     0.8025981 
1 1 1 11 7  -29 o 0.9924796 0.3403869 -2.656138      1.889584  -4.542768      3.708896  -1.994772      2.195948  1.070488  0.5231925 0.9144712 0.4355714 0.1560168      0.6807737 
1 1 1 11 7  -28 o 1.995729  0.5316275 4.573503       2.110762  9.112657       6.263019  3.991872       2.241920  2.221347  0.9020175 1.770112  0.5629172 0.4512355      1.063255  
1 1 1 11 7  -27 o 1.020639  0.3576994 -2.634581      1.823162  -6.936393      5.145137  -2.016880      1.949668  1.190812  0.5886493 0.8504665 0.4065556 0.3403452      0.7153988 
1 1 1 11 7  -26 o 1.467429  0.4723447 0.8330108      2.062881  2.740439       6.044695  0.5815763      2.194637  1.752392  0.7952257 1.182466  0.5099549 0.5699258      0.9446893 
1 1 1 11 7  -25 o 2.322862  0.5101992 7.284083       2.174499  7.870338       6.321749  7.205411       2.315809  2.174748  0.8972713 2.470977  0.4859188 -0.2962286     1.020398  
1 1 1 11 7  -24 o 1.884367  0.4296633 4.422123       1.914182  5.892643       2.711155  2.960449       2.702989  2.154489  0.6045532 1.614245  0.6107026 0.5402435      0.8593266 
1 1 1 11 7  -23 o 1.745588  0.4328201 3.598013       1.909230  4.589546       2.683429  2.581515       2.717001  1.920130  0.6164114 1.571046  0.6077579 0.3490840      0.8656401 
1 1 1 11 7  -22 o 2.153044  0.4103827 5.265644       2.232249  10.21001       3.174967  0.4323823      3.139092  2.938819  0.5606353 1.367270  0.5994532 1.571549       0.8207655 
1 1 1 11 7  -21 o 2.807413  0.4091355 9.330595       2.218774  10.03669       3.236819  8.704731       3.047384  2.911791  0.5762123 2.703035  0.5809878 0.2087555      0.8182710 
1 1 1 11 7  -20 o 5.347868  0.2635649 30.21052       2.808586  27.42061       3.790739  33.60589       4.181886  5.075555  0.3734310 5.620181  0.3720419 -0.5446258     0.5271299 
1 1 1 11 7  -19 o 2.776998  0.4303267 9.157108       2.326832  10.99872       3.445390  7.612828       3.155025  3.055781  0.5850575 2.498216  0.6312146 0.5575652      0.8606533 
1 1 1 11 7  -18 o 1.151703  0.3611866 -1.422975      1.865250  -4.971113      2.794969  1.426186       2.504582  0.9036998 0.4442336 1.399706  0.5696310 -0.4960060     0.7223731 
1 1 1 11 7  -17 o 0.8526903 0.4169648 -3.939062      2.364974  0.000000       0.000000  -3.939062      2.364974  ?         ?         0.8526903 0.4169648 ?              ?         
1 1 1 11 7  -16 o 1.445854  0.4078590 1.703326       1.816394  0.5433372      2.858754  2.488673       2.352233  1.342957  0.5805881 1.548750  0.5729864 -0.2057922     0.8157181 
1 1 1 11 7  -15 o 1.384041  0.5806884 1.113648       2.712771  1.113648       2.712771  0.000000       0.000000  1.384041  0.5806884 ?         ?         ?              ?         
1 1 1 11 7  -14 o 1.215239  0.3773165 -0.2464359E-01 1.771498  0.7424221      2.597430  -0.6917489     2.422282  1.314521  0.5605708 1.115957  0.5052043 0.1985643      0.7546331 
1 1 1 11 7  -13 o 1.684121  0.4223533 2.930813       1.878811  4.888151       2.766737  1.255800       2.559435  1.994806  0.6241870 1.373436  0.5691395 0.6213692      0.8447065 
1 1 1 11 7  -12 o 2.708378  0.4012094 9.229732       2.245955  4.004629       3.249565  14.00858       3.107702  1.839683  0.6746703 3.577074  0.4343917 -1.737391      0.8024189 
1 1 1 11 7  -11 o 1.597875  0.4130264 2.545220       1.790818  4.133598       2.622109  1.156621       2.451671  1.853868  0.6103534 1.341882  0.5566255 0.5119855      0.8260528 
1 1 1 11 7  -10 o 1.539625  0.4296260 2.219994       1.906099  2.211384       3.150366  2.224966       2.394011  1.579784  0.6403541 1.499466  0.5729403 0.8031797E-01  0.8592520 
1 1 1 11 7  -9  o 1.916991  0.4649049 4.110983       2.128237  6.216520       3.473296  2.845214       2.693008  2.202329  0.7006875 1.631654  0.6112145 0.5706745      0.9298097 
1 1 1 11 7  -8  o 3.030201  0.5692632 10.81068       3.323289  10.81068       3.323289  0.000000       0.000000  3.030201  0.5692632 ?         ?         ?              ?         
1 1 1 11 7  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 7  -6  o 1.295217  0.5772324 -0.1994353     3.027237  -0.1994353     3.027237  0.000000       0.000000  1.295217  0.5772324 ?         ?         ?              ?         
1 1 1 11 7  -5  o 2.958627  0.5863209 10.33552       3.346777  10.33552       3.346777  0.000000       0.000000  2.958627  0.5863209 ?         ?         ?              ?         
1 1 1 11 7  -4  o 2.896533  0.3932257 9.403997       2.157314  11.74411       3.481340  7.945216       2.748677  3.176098  0.5689488 2.616968  0.5429578 0.5591300      0.7864515 
1 1 1 11 7  -3  o 3.360498  0.4286014 12.20416       2.880629  0.000000       0.000000  12.20416       2.880629  ?         ?         3.360498  0.4286014 ?              ?         
1 1 1 11 7  -2  o 2.544099  0.4154744 6.958319       2.114017  0.000000       0.000000  6.958319       2.114017  ?         ?         2.544099  0.4154744 ?              ?         
1 1 1 11 7  -1  o 1.494616  0.6572163 0.4666967      3.797730  0.4666967      3.797730  0.000000       0.000000  1.494616  0.6572163 ?         ?         ?              ?         
1 1 1 11 7  0   o 1.320771  0.4201249 -0.5039382     1.870711  1.419753       4.133188  -0.9995382     2.097892  1.629934  0.7013891 1.011608  0.4626804 0.6183265      0.8402499 
1 1 1 11 7  1   o 1.579033  0.4360795 2.384246       1.850038  1.025466       3.951573  2.765685       2.093669  1.568849  0.6804162 1.589216  0.5456144 -0.2036679E-01 0.8721589 
1 1 1 11 7  2   o 1.841270  0.4782324 2.986207       1.875624  6.086758       4.422760  2.306302       2.071087  2.188048  0.7894136 1.494493  0.5400472 0.6935550      0.9564648 
1 1 1 11 7  3   o 2.050886  0.7280617 5.146093       3.747109  0.000000       0.000000  5.146093       3.747109  ?         ?         2.050886  0.7280617 ?              ?         
1 1 1 11 7  4   o 1.615687  0.4374627 2.421192       1.593493  2.801794       4.039100  2.351034       1.734152  1.757953  0.7203028 1.473420  0.4966470 0.2845336      0.8749253 
1 1 1 11 7  5   o 3.506035  0.4360622 14.10381       2.953311  17.11605       4.725188  12.17274       3.783322  3.818350  0.6187474 3.193719  0.6146159 0.6246305      0.8721245 
1 1 1 11 7  6   o 2.013453  0.5107018 4.998070       2.600138  4.383810       4.281471  5.356993       3.272786  1.950005  0.7605358 2.076901  0.6817994 -0.1268961     1.021404  
1 1 1 11 7  7   o 1.842681  0.5575250 3.996515       2.230191  3.996515       2.230191  0.000000       0.000000  1.842681  0.5575250 ?         ?         ?              ?         
1 1 1 11 7  8   o 1.484409  0.6666471 0.8268295E-03  4.121251  0.8268295E-03  4.121251  0.000000       0.000000  1.484409  0.6666471 ?         ?         ?              ?         
1 1 1 11 7  9   o 1.584663  0.6979640 0.9546794      4.299086  0.9546794      4.299086  0.000000       0.000000  1.584663  0.6979640 ?         ?         ?              ?         
1 1 1 11 7  10  o 2.032192  0.7780150 5.175229       4.419936  5.175229       4.419936  0.000000       0.000000  2.032192  0.7780150 ?         ?         ?              ?         
1 1 1 11 7  11  o 4.464742  0.3894211 24.40266       2.811392  19.62810       5.356633  26.21788       3.302860  3.944456  0.7048759 4.985028  0.3312781 -1.040572      0.7788423 
1 1 1 11 7  12  o 2.854997  0.4668296 9.227242       2.311978  12.47241       4.762669  8.226755       2.644462  3.044396  0.7789937 2.665597  0.5146729 0.3787990      0.9336592 
1 1 1 11 7  13  o 2.823622  0.5097685 10.05749       2.775954  11.48178       4.782541  9.333835       3.408978  2.894337  0.7996594 2.752907  0.6324559 0.1414297      1.019537  
1 1 1 11 7  14  o 1.175469  0.5702211 -5.037338      4.182721  -5.037338      4.182721  0.000000       0.000000  1.175469  0.5702211 ?         ?         ?              ?         
1 1 1 11 7  15  f 2.275678  0.7742796 6.873810       4.215288  6.873810       4.215288  0.000000       0.000000  2.275678  0.7742796 ?         ?         ?              ?         
1 1 1 11 7  16  o 4.812316  0.3580441 26.08523       3.397385  24.44710       5.123932  27.37038       4.538429  4.626379  0.5537734 4.998252  0.4540016 -0.3718729     0.7160883 
1 1 1 11 7  17  o 0.9565973 0.4699585 -5.361273      3.113560  0.000000       0.000000  -5.361273      3.113560  ?         ?         0.9565973 0.4699585 ?              ?         
1 1 1 11 7  18  o 1.388331  0.6371173 -1.177041      4.024135  -1.177041      4.024135  0.000000       0.000000  1.388331  0.6371173 ?         ?         ?              ?         
1 1 1 11 7  19  o 1.231127  0.4026959 -1.918574      2.391767  -0.1917717     3.322963  -3.774853      3.445290  1.351420  0.6033418 1.110834  0.5335118 0.2405865      0.8053918 
1 1 1 11 7  20  o 2.567225  0.5396120 9.116282       3.009591  6.876082       5.502579  10.07247       3.594955  2.261873  0.8675768 2.872577  0.6418994 -0.6107042     1.079224  
1 1 1 11 7  21  o 2.290448  0.7251101 6.814365       3.723194  0.000000       0.000000  6.814365       3.723194  ?         ?         2.290448  0.7251101 ?              ?         
1 1 1 11 7  22  o 1.726013  0.4729820 2.898031       2.774242  -6.896621      6.140203  5.410347       3.109749  1.380366  0.6743340 2.071660  0.6634164 -0.6912941     0.9459639 
1 1 1 11 7  23  o 2.255719  0.5095599 5.906770       2.074367  8.559241       5.423842  5.452319       2.245047  2.374470  0.8715039 2.136969  0.5282862 0.2375009      1.019120  
1 1 1 11 7  24  o 2.787899  0.4525346 9.775856       2.456083  11.63300       3.771514  8.408306       3.236416  3.017457  0.6445292 2.558341  0.6353993 0.4591155      0.9050692 
1 1 1 11 7  25  o 1.654648  0.4652517 3.170160       2.041339  -0.4709584     6.058187  3.636518       2.168129  1.590924  0.7473651 1.718372  0.5543303 -0.1274483     0.9305035 
1 1 1 11 7  26  o 2.016384  0.4601796 6.129344       2.337780  1.179190       5.388067  7.277336       2.594736  1.612361  0.7389302 2.420407  0.5486741 -0.8080456     0.9203592 
1 1 1 11 7  27  o 1.679501  0.4557632 3.539178       2.241368  1.774861       3.675286  4.583904       2.828161  1.506250  0.6547335 1.852752  0.6341960 -0.3465016     0.9115264 
1 1 1 11 7  28  o 2.992699  0.3654771 10.76062       2.115398  10.60187       2.801944  10.97103       3.225904  3.025826  0.4630047 2.959571  0.5656153 0.6625557E-01  0.7309542 
1 1 1 11 7  29  o 1.751958  0.5107712 3.854273       3.156725  5.820365       3.786671  -0.6249460     5.715533  1.988525  0.7284410 1.515391  0.7161862 0.4731336      1.021542  
1 1 1 11 7  30  o 1.430251  0.4661159 0.6140742      2.721608  1.247118       3.006795  -2.256183      6.402469  1.370771  0.5940182 1.489731  0.7184696 -0.1189603     0.9322318 
1 1 1 11 7  31  f 2.199379  0.5724968 7.234691       2.882625  6.468032       3.197819  10.55873       6.658640  2.126933  0.6718631 2.271826  0.9271516 -0.1448922     1.144994  
1 1 1 11 7  32  o 2.825394  0.5429749 12.31762       2.936191  12.03526       3.355021  13.24149       6.068668  3.066396  0.5679795 2.584392  0.9255736 0.4820037      1.085950  
1 1 1 11 7  33  o 2.859346  0.5780911 12.41633       3.033450  11.30369       3.375587  17.08542       6.914955  2.920526  0.5980324 2.798167  0.9895021 0.1223593      1.156182  
1 1 1 11 7  34  o 1.655847  0.5063655 1.150836       2.726754  -1.528596      3.127840  9.634851       5.565752  1.117822  0.5287573 2.193871  0.8637359 -1.076049      1.012731  
1 1 1 11 7  35  o 1.161937  0.5781991 -6.996088      5.288864  -6.996088      5.288864  0.000000       0.000000  1.161937  0.5781991 ?         ?         ?              ?         
1 1 1 11 7  36  o 3.916865  0.3365043 18.64384       2.608828  21.42530       3.716987  15.94335       3.662494  4.260681  0.4361964 3.573050  0.5125166 0.6876314      0.6730086 
1 1 1 11 7  37  o 1.208824  0.3908321 0.9838818E-01  2.055852  -0.3175427     2.623590  0.7600902      3.309152  1.115183  0.5127513 1.302464  0.5899873 -0.1872811     0.7816642 
1 1 1 11 7  38  o 1.322800  0.4089116 1.534110       2.060761  2.034490       2.652971  0.7728815      3.272201  1.361512  0.5728996 1.284088  0.5836271 0.7742441E-01  0.8178231 
1 1 1 11 7  39  o 1.714694  0.3979984 4.805646       2.063134  -1.026728      4.067013  6.826608       2.394042  1.211388  0.5812339 2.218000  0.5438549 -1.006612      0.7959968 
1 1 1 11 7  40  o 1.784420  0.3267365 2.908977       1.816179  10.00879       2.651069  -3.370095      2.493131  2.726667  0.5047262 0.8421722 0.4150643 1.884495       0.6534730 
1 1 1 11 7  41  o 1.433056  0.4017628 2.791596       1.925108  5.212287       2.667343  0.1597313      2.781256  1.754255  0.6150674 1.111856  0.5170544 0.6423982      0.8035255 
1 1 1 11 8  -38 o 1.003170  0.3393065 -1.497333      2.016397  -7.095074      4.035814  0.3648602      2.327754  0.9327765 0.4698985 1.073563  0.4896028 -0.1407867     0.6786129 
1 1 1 11 8  -37 o 2.111596  0.4405887 6.732597       2.092465  11.30628       3.395883  3.933247       2.656735  2.666109  0.6440769 1.557083  0.6013637 1.109026       0.8811773 
1 1 1 11 8  -36 o 1.924790  0.4336256 5.438974       1.987953  8.941377       3.131880  3.075644       2.572671  2.389259  0.6417774 1.460322  0.5833065 0.9289370      0.8672512 
1 1 1 11 8  -35 o 1.455383  0.3993519 2.033751       1.822554  5.346571       2.818595  -0.3466799     2.389250  1.854838  0.6331313 1.055929  0.4869008 0.7989091      0.7987037 
1 1 1 11 8  -34 o 1.196368  0.3821945 -0.1653162     2.145098  1.987685       2.614493  -4.599668      3.752152  1.360362  0.5703782 1.032373  0.5088804 0.3279890      0.7643890 
1 1 1 11 8  -33 o 2.046800  0.4184154 6.598199       2.145401  8.684144       2.626545  2.416533       3.718846  2.601661  0.5229208 1.491940  0.6533296 1.109721       0.8368307 
1 1 1 11 8  -32 o 1.571772  0.4588434 2.997113       2.316804  1.863600       3.005366  4.657361       3.637231  1.395110  0.5991604 1.748434  0.6950943 -0.3533239     0.9176869 
1 1 1 11 8  -31 o 1.099232  0.3824338 -1.929149      2.081042  -1.102741      2.195955  -9.211129      6.518548  0.9711969 0.4542246 1.227267  0.6153881 -0.2560705     0.7648676 
1 1 1 11 8  -30 o 1.601087  0.4251956 3.404436       1.896344  2.372015       2.933828  4.145314       2.485305  1.462931  0.6080417 1.739244  0.5945169 -0.2763134     0.8503911 
1 1 1 11 8  -29 o 2.007662  0.4471544 5.821642       2.001412  5.148638       3.553563  6.134305       2.422103  1.850315  0.7001763 2.165008  0.5563645 -0.3146931     0.8943088 
1 1 1 11 8  -28 o 1.475158  0.4159355 2.495480       1.810765  1.950219       3.208164  2.750396       2.193576  1.450478  0.6208835 1.499838  0.5536363 -0.4935944E-01 0.8318710 
1 1 1 11 8  -27 o 1.935301  0.4568611 5.173911       2.018723  5.390535       3.512240  5.067041       2.466923  1.916873  0.7016461 1.953730  0.5853043 -0.3685677E-01 0.9137223 
1 1 1 11 8  -26 o 1.062536  0.4833558 -0.4546837     2.250715  0.000000       0.000000  -0.4546837     2.250715  ?         ?         1.062536  0.4833558 ?              ?         
1 1 1 11 8  -25 o 1.667321  0.5134575 2.549898       2.433207  5.251776       6.481121  2.106592       2.625241  1.894905  0.8445393 1.439738  0.5842158 0.4551668      1.026915  
1 1 1 11 8  -24 o 1.957683  0.5008323 5.749881       2.605854  2.861700       5.665532  6.524826       2.934700  1.719478  0.7760531 2.195888  0.6333036 -0.4764091     1.001665  
1 1 1 11 8  -23 o 1.832890  0.4544484 4.478195       2.093535  3.495612       2.962984  5.457762       2.958433  1.668822  0.6374586 1.996959  0.6478733 -0.3281364     0.9088968 
1 1 1 11 8  -22 o 1.444570  0.7135678 -6.664778      7.513066  -6.664778      7.513066  0.000000       0.000000  1.444570  0.7135678 ?         ?         ?              ?         
1 1 1 11 8  -21 o 1.738157  0.4468995 3.534040       2.188176  1.094635       3.056291  6.099530       3.134280  1.373022  0.5969403 2.103292  0.6652360 -0.7302693     0.8937990 
1 1 1 11 8  -20 f 2.407611  0.4453573 7.610974       2.245603  5.308213       3.098359  10.15913       3.259272  1.980204  0.6638680 2.835018  0.5938451 -0.8548143     0.8907146 
1 1 1 11 8  -19 o 1.410013  0.4181648 1.525443       1.994090  1.866406       2.724615  1.132129       2.926313  1.443491  0.5915419 1.376536  0.5912068 0.6695402E-01  0.8363297 
1 1 1 11 8  -18 o 2.005202  0.4459336 4.832925       2.229740  8.256791       3.252145  1.795730       3.063006  2.528226  0.6419837 1.482177  0.6190991 1.046049       0.8918671 
1 1 1 11 8  -17 o 3.232136  0.3879350 12.46056       2.400421  11.27515       3.618820  13.39191       3.207662  3.011363  0.6214712 3.452910  0.4644868 -0.4415474     0.7758701 
1 1 1 11 8  -16 o 1.539397  0.4367355 2.198848       2.051052  1.980067       2.985461  2.394415       2.822635  1.519308  0.6205183 1.559486  0.6147426 -0.4017806E-01 0.8734709 
1 1 1 11 8  -15 o 1.638864  0.4048900 1.724841       2.026667  6.086325       2.949632  -2.175540      2.789358  2.209486  0.6342421 1.068243  0.5034687 1.141243       0.8097801 
1 1 1 11 8  -14 o 1.312568  0.4169165 -0.3354021     2.277046  -0.6758503     3.396211  -0.5738702E-01 3.069045  1.313301  0.5960096 1.311835  0.5831380 0.1465917E-02  0.8338329 
1 1 1 11 8  -13 o 2.499167  0.4619176 7.593498       2.644695  12.76326       3.844978  2.951391       3.643479  3.267785  0.6107727 1.730550  0.6931294 1.537235       0.9238353 
1 1 1 11 8  -12 o 3.981468  0.3518432 17.55193       2.767306  18.36049       4.288597  16.97508       3.622346  4.030373  0.5320348 3.932563  0.4605578 0.9780931E-01  0.7036864 
1 1 1 11 8  -11 o 1.260186  0.5539970 0.5799111E-01  2.697050  0.000000       0.000000  0.5799111E-01  2.697050  ?         ?         1.260186  0.5539970 ?              ?         
1 1 1 11 8  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 8  -9  f 1.514543  0.4534057 1.197775       2.348413  2.306350       3.649063  0.4140118      3.068255  1.660896  0.6830628 1.368191  0.5964328 0.2927048      0.9068114 
1 1 1 11 8  -8  o 2.677501  0.5808838 8.477693       3.021196  0.000000       0.000000  8.477693       3.021196  ?         ?         2.677501  0.5808838 ?              ?         
1 1 1 11 8  -7  o 1.252897  0.5400483 0.3964866      2.458711  0.000000       0.000000  0.3964866      2.458711  ?         ?         1.252897  0.5400483 ?              ?         
1 1 1 11 8  -6  f 1.759951  0.6877671 3.213198       3.506639  3.213198       3.506639  0.000000       0.000000  1.759951  0.6877671 ?         ?         ?              ?         
1 1 1 11 8  -5  o 1.916189  0.7032451 4.323928       3.531584  4.323928       3.531584  0.000000       0.000000  1.916189  0.7032451 ?         ?         ?              ?         
1 1 1 11 8  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 8  -3  o 2.525664  0.5711659 7.550689       2.817533  7.550689       2.817533  0.000000       0.000000  2.525664  0.5711659 ?         ?         ?              ?         
1 1 1 11 8  -2  o 1.648393  0.4097481 -0.6829512     1.834394  7.922003       3.756583  -3.377275      2.102053  2.481848  0.7167320 0.8149378 0.3973277 1.666910       0.8194962 
1 1 1 11 8  -1  o 2.765946  0.4464166 9.337126       2.271183  8.879163       4.259273  9.519077       2.684712  2.585790  0.7678183 2.946102  0.4556381 -0.3603117     0.8928332 
1 1 1 11 8  0   o 4.731611  0.3238787 24.23446       3.041802  27.61251       4.662644  21.73155       4.013490  5.007623  0.4655546 4.455600  0.4503871 0.5520225      0.6477574 
1 1 1 11 8  1   o 2.033071  0.4209016 4.966654       1.815678  5.042727       2.699690  4.903826       2.453450  2.040003  0.6125540 2.026138  0.5774169 0.1386499E-01  0.8418033 
1 1 1 11 8  2   o 2.145786  0.5146884 5.717957       2.558660  6.452372       4.275387  5.308142       3.193731  2.221428  0.7787107 2.070144  0.6732209 0.1512840      1.029377  
1 1 1 11 8  3   o 1.979639  0.4383891 4.642093       1.917761  5.500015       2.940065  4.006741       2.530117  2.116697  0.6400688 1.842581  0.5992092 0.2741160      0.8767781 
1 1 1 11 8  4   o 1.264933  0.3839515 0.4589151      1.757743  1.026168       2.350706  -0.2605039     2.647287  1.314776  0.5451847 1.215089  0.5407853 0.9968686E-01  0.7679030 
1 1 1 11 8  5   o 1.676144  0.5902921 3.136570       2.458437  0.000000       0.000000  3.136570       2.458437  ?         ?         1.676144  0.5902921 ?              ?         
1 1 1 11 8  6   o 1.529619  0.4470912 1.800293       2.075278  0.8496549      4.111237  2.125346       2.404038  1.565411  0.6861818 1.493826  0.5733383 0.7158482E-01  0.8941824 
1 1 1 11 8  7   o 2.831151  0.5384387 10.55949       3.092553  10.01885       4.941512  10.90757       3.965023  2.699667  0.8324583 2.962636  0.6831384 -0.2629688     1.076877  
1 1 1 11 8  8   o 2.155631  0.6481855 5.709134       3.021333  0.000000       0.000000  5.709134       3.021333  ?         ?         2.155631  0.6481855 ?              ?         
1 1 1 11 8  9   o 1.715428  0.4667960 1.281198       2.126733  6.853377       4.272806  -0.5538943     2.452052  2.287760  0.7795387 1.143097  0.5137252 1.144663       0.9335921 
1 1 1 11 8  10  f 2.509953  0.6551036 7.780446       3.323628  0.000000       0.000000  7.780446       3.323628  ?         ?         2.509953  0.6551036 ?              ?         
1 1 1 11 8  11  o 3.226470  0.4166929 11.23347       2.688895  0.000000       0.000000  11.23347       2.688895  ?         ?         3.226470  0.4166929 ?              ?         
1 1 1 11 8  12  o 1.886635  0.5011081 3.774308       2.543403  5.829496       4.062345  2.449298       3.261824  2.138670  0.7581921 1.634600  0.6554251 0.5040709      1.002216  
1 1 1 11 8  13  o 1.311449  0.5714853 0.3468409      2.814607  0.000000       0.000000  0.3468409      2.814607  ?         ?         1.311449  0.5714853 ?              ?         
1 1 1 11 8  14  o 1.335945  0.4251719 -0.2482178     2.285976  -0.4566171     3.905993  -0.1396524     2.819221  1.414749  0.6409066 1.257141  0.5588591 0.1576086      0.8503439 
1 1 1 11 8  15  o 2.214655  0.4910955 6.148751       2.570680  3.562198       3.561729  8.961241       3.714032  1.789344  0.6948342 2.639966  0.6941936 -0.8506216     0.9821911 
1 1 1 11 8  16  f 1.939261  0.7213963 4.707828       3.738637  4.707828       3.738637  0.000000       0.000000  1.939261  0.7213963 ?         ?         ?              ?         
1 1 1 11 8  17  f 1.869348  0.4956427 3.298763       2.664773  0.3507008      3.425049  7.820247       4.241691  1.387059  0.6163297 2.351638  0.7763920 -0.9645789     0.9912854 
1 1 1 11 8  18  o 1.908236  0.5229249 4.434415       2.866827  2.763387       3.781476  6.692924       4.396229  1.661483  0.6904193 2.154988  0.7855718 -0.4935051     1.045850  
1 1 1 11 8  19  o 1.065578  0.5257391 -6.309041      4.036851  0.000000       0.000000  -6.309041      4.036851  ?         ?         1.065578  0.5257391 ?              ?         
1 1 1 11 8  20  o 1.785695  0.5505928 2.291766       3.368265  8.071573       6.322074  0.8748705E-03  3.980202  2.171335  0.8967026 1.400055  0.6391667 0.7712793      1.101186  
1 1 1 11 8  21  o 1.970515  0.5342085 5.222344       2.632861  6.881432       5.613753  4.754498       2.981057  2.061104  0.8473864 1.879926  0.6507313 0.1811779      1.068417  
1 1 1 11 8  22  o 1.644399  0.4889120 2.987676       2.808143  -2.345808      6.348356  4.285127       3.131130  1.496469  0.7201251 1.792329  0.6614828 -0.2958598     0.9778239 
1 1 1 11 8  23  o 1.423026  0.4335906 0.8713892      2.415233  -2.037758      3.543473  3.395629       3.300741  1.181945  0.5601715 1.664107  0.6619751 -0.4821624     0.8671812 
1 1 1 11 8  24  o 4.969105  0.2955986 27.43967       2.906870  22.77352       3.866498  33.50566       4.408486  4.471155  0.4323826 5.467054  0.4031866 -0.9958997     0.5911972 
1 1 1 11 8  25  o 1.804842  0.4650043 4.395573       2.291719  2.598084       3.432687  5.840963       3.078177  1.564676  0.6546337 2.045009  0.6605836 -0.4803333     0.9300086 
1 1 1 11 8  26  o 1.460114  0.4800704 0.4802428      2.722767  1.368398       6.378603  0.2823562      3.010852  1.650256  0.7725563 1.269971  0.5701115 0.3802844      0.9601408 
1 1 1 11 8  27  o 1.681814  0.4640023 3.617919       2.462924  0.6830230      4.036396  5.358797       3.108719  1.423195  0.6473739 1.940434  0.6649056 -0.5172385     0.9280046 
1 1 1 11 8  28  o 2.066817  0.5091240 7.228419       3.425983  10.57906       3.947111  -3.006953      6.898701  2.663563  0.7225973 1.470071  0.7174134 1.193493       1.018248  
1 1 1 11 8  29  o 1.436049  0.6352430 1.563111       3.599061  1.563111       3.599061  0.000000       0.000000  1.436049  0.6352430 ?         ?         ?              ?         
1 1 1 11 8  30  o 1.678180  0.4796198 3.918849       2.354909  4.309688       2.566668  1.839146       5.920675  1.764066  0.6041644 1.592295  0.7450678 0.1717708      0.9592396 
1 1 1 11 8  31  o 1.660631  0.4549937 2.592454       2.212876  0.1017604      2.716647  7.503743       3.814792  1.180173  0.5345812 2.141089  0.7364102 -0.9609162     0.9099874 
1 1 1 11 8  32  o 1.238129  0.3711003 1.064662       1.663722  -0.3416696     2.520791  2.150057       2.214558  1.102801  0.5054108 1.373458  0.5435272 -0.2706571     0.7422007 
1 1 1 11 8  33  o 1.492332  0.4250726 2.771072       2.017917  3.679690       2.615181  1.434016       3.172386  1.627817  0.6037816 1.356847  0.5984935 0.2709703      0.8501452 
1 1 1 11 8  34  o 1.485925  0.3520059 1.052546       1.716374  6.396125       2.522049  -3.557357      2.342520  2.147585  0.5755162 0.8242648 0.4054796 1.323320       0.7040119 
1 1 1 11 8  35  o 1.835694  0.4172144 5.231522       1.935040  2.829206       3.125459  6.724720       2.464094  1.468086  0.6200007 2.203302  0.5584536 -0.7352158     0.8344287 
1 1 1 11 8  36  o 1.991753  0.4567430 6.580753       2.089856  6.750473       2.657513  6.305695       3.383156  2.110762  0.6007481 1.872744  0.6881558 0.2380176      0.9134860 
1 1 1 11 8  37  o 1.924515  0.4733463 6.771536       2.262071  6.336393       3.584127  7.059622       2.916272  1.795547  0.6970787 2.053484  0.6405531 -0.2579367     0.9466926 
1 1 1 11 8  38  o 1.173505  0.3901404 0.2802162      2.180127  -0.2049838     2.640093  1.320356       3.865491  1.063752  0.4976813 1.283258  0.6009589 -0.2195065     0.7802809 
1 1 1 11 9  -34 o 1.203980  0.3760699 1.130061       1.822941  2.695666       2.645344  -0.2857400     2.515603  1.366716  0.5734234 1.041245  0.4867235 0.3254709      0.7521397 
1 1 1 11 9  -33 o 1.929379  0.4328807 6.020267       1.887143  6.646969       2.682814  5.406471       2.655049  2.045191  0.6098522 1.813568  0.6145104 0.2316238      0.8657614 
1 1 1 11 9  -32 o 1.290039  0.4464747 -0.5533025     2.809706  -1.170439      3.070262  2.626702       6.969451  1.078801  0.5141715 1.501276  0.7300591 -0.4224747     0.8929494 
1 1 1 11 9  -31 o 1.756716  0.4894215 5.184189       2.491918  4.662739       3.218600  5.964486       3.937229  1.699692  0.6603794 1.813739  0.7225184 -0.1140468     0.9788431 
1 1 1 11 9  -30 o 1.638030  0.4630483 3.981642       2.311380  4.721632       3.279392  3.251148       3.258280  1.734061  0.6685714 1.541999  0.6408333 0.1920614      0.9260966 
1 1 1 11 9  -29 o 2.030090  0.4569165 5.507751       2.130897  9.645344       3.566655  3.211056       2.657290  2.513309  0.6890011 1.546870  0.6003069 0.9664392      0.9138331 
1 1 1 11 9  -28 o 2.286038  0.4341539 7.183281       1.990321  8.384242       3.192995  6.420115       2.545327  2.401361  0.6492662 2.170715  0.5765517 0.2306461      0.8683078 
1 1 1 11 9  -27 o 1.556025  0.6436771 3.091227       3.265515  0.000000       0.000000  3.091227       3.265515  ?         ?         1.556025  0.6436771 ?              ?         
1 1 1 11 9  -26 o 1.436576  0.4089445 1.569870       1.853840  4.724785       3.045826  -0.2866295     2.336462  1.795123  0.6539577 1.078029  0.4912045 0.7170933      0.8178890 
1 1 1 11 9  -25 o 2.085726  0.5831482 4.503434       2.849677  2.005296       3.119944  17.07725       6.999584  1.433102  0.6128356 2.738351  0.9923103 -1.305249      1.166296  
1 1 1 11 9  -24 o 1.699721  0.5280123 3.270442       2.820175  6.385216       6.744295  2.610394       3.104639  1.888766  0.8501170 1.510677  0.6264896 0.3780891      1.056025  
1 1 1 11 9  -23 o 1.181257  0.5430103 -0.4309592     2.940145  0.000000       0.000000  -0.4309592     2.940145  ?         ?         1.181257  0.5430103 ?              ?         
1 1 1 11 9  -22 o 1.515037  0.4884448 1.741250       2.703259  -6.203033      9.342587  2.467136       2.824061  1.539837  0.7666116 1.490237  0.6054916 0.4960060E-01  0.9768896 
1 1 1 11 9  -21 o 2.518773  0.9294936 12.49588       6.182089  12.49588       6.182089  0.000000       0.000000  2.518773  0.9294936 ?         ?         ?              ?         
1 1 1 11 9  -20 o 1.632500  0.3924847 2.030500       1.989022  -2.377172      2.752888  6.844627       2.877019  1.009442  0.4827034 2.255558  0.6190108 -1.246116      0.7849694 
1 1 1 11 9  -19 o 1.548417  0.4313291 2.690562       2.011252  1.568797       2.870634  3.772147       2.818754  1.393448  0.5916443 1.703386  0.6278026 -0.3099382     0.8626582 
1 1 1 11 9  -18 o 1.507155  0.4593385 1.956653       2.514741  1.981231       3.504422  1.930561       3.610722  1.505101  0.6467147 1.509208  0.6524780 -0.4106879E-02 0.9186771 
1 1 1 11 9  -17 o 2.526973  0.5256756 9.546798       2.884282  10.95774       4.008567  8.032159       4.153261  2.773026  0.7173534 2.280920  0.7685984 0.4921067      1.051351  
1 1 1 11 9  -16 o 1.262749  0.5948611 -1.587999      3.885607  -1.587999      3.885607  0.000000       0.000000  1.262749  0.5948611 ?         ?         ?              ?         
1 1 1 11 9  -15 o 1.628040  0.4655710 2.418223       2.351493  5.546853       3.855096  0.5644543      2.967467  1.954852  0.7314888 1.301228  0.5761506 0.6536238      0.9311420 
1 1 1 11 9  -14 o 1.284424  0.5648290 0.6158282      2.805476  0.000000       0.000000  0.6158282      2.805476  ?         ?         1.284424  0.5648290 ?              ?         
1 1 1 11 9  -13 o 2.282021  0.4948506 7.250835       2.435660  8.220442       3.861576  6.610237       3.138768  2.368426  0.7368166 2.195615  0.6607647 0.1728113      0.9897013 
1 1 1 11 9  -12 o 2.655063  0.5191371 10.09052       2.922551  12.70139       4.227936  7.701410       4.044393  3.036622  0.7090259 2.273504  0.7584825 0.7631171      1.038274  
1 1 1 11 9  -11 o 2.579448  0.6676706 8.944974       3.471195  0.000000       0.000000  8.944974       3.471195  ?         ?         2.579448  0.6676706 ?              ?         
1 1 1 11 9  -10 o 1.415934  0.4350570 0.8322855      2.252426  2.594687       3.615115  -0.2860015     2.879693  1.612429  0.6729665 1.219439  0.5515565 0.3929904      0.8701141 
1 1 1 11 9  -9  o 1.306180  0.5823945 0.2251009      3.085562  0.000000       0.000000  0.2251009      3.085562  ?         ?         1.306180  0.5823945 ?              ?         
1 1 1 11 9  -8  o 1.627947  0.4690894 2.742692       2.417010  2.150456       3.619366  3.219389       3.247178  1.576577  0.6665804 1.679316  0.6601896 -0.1027392     0.9381789 
1 1 1 11 9  -7  o 1.164493  0.3883197 -2.036908      2.322183  -2.607316      3.657299  -1.651611      3.005839  1.191860  0.5660948 1.137126  0.5317006 0.5473399E-01  0.7766395 
1 1 1 11 9  -6  o 1.006823  0.4940477 -5.226124      3.408948  -5.226124      3.408948  0.000000       0.000000  1.006823  0.4940477 ?         ?         ?              ?         
1 1 1 11 9  -5  o 2.068330  0.6463866 5.507094       2.968077  0.000000       0.000000  5.507094       2.968077  ?         ?         2.068330  0.6463866 ?              ?         
1 1 1 11 9  -4  o 3.028242  0.3640993 10.80935       2.106020  8.820921       3.070605  12.57558       2.893963  2.682513  0.5885126 3.373970  0.4288661 -0.6914568     0.7281986 
1 1 1 11 9  -3  o 1.642304  0.7030938 2.118277       4.115026  2.118277       4.115026  0.000000       0.000000  1.642304  0.7030938 ?         ?         ?              ?         
1 1 1 11 9  -2  o 2.410936  0.5306261 7.683367       2.631721  7.334850       3.055044  8.686055       5.181901  2.413136  0.6272250 2.408737  0.8560635 0.4398108E-02  1.061252  
1 1 1 11 9  -1  o 1.551072  0.4643878 1.805845       2.361565  1.834260       2.840439  1.742232       4.250009  1.478142  0.6046599 1.624003  0.7049897 -0.1458613     0.9287755 
1 1 1 11 9  0   o 5.204266  0.3561480 30.56254       3.676198  33.24388       5.646023  28.58919       4.843597  5.372277  0.5254776 5.036254  0.4808730 0.3360224      0.7122960 
1 1 1 11 9  1   o 1.259490  0.5769404 -0.8884618     3.279317  -0.8884618     3.279317  0.000000       0.000000  1.259490  0.5769404 ?         ?         ?              ?         
1 1 1 11 9  2   o 1.523564  0.4325305 2.141294       2.005147  1.796621       2.710653  2.557820       2.979834  1.455936  0.5925680 1.591193  0.6302330 -0.1352572     0.8650610 
1 1 1 11 9  3   f 1.759403  0.4744437 3.392534       2.132287  4.398118       4.078625  3.014321       2.501338  1.891638  0.7410478 1.627168  0.5926513 0.2644700      0.9488875 
1 1 1 11 9  4   o 1.540650  0.4180363 2.386158       1.868635  1.162628       2.714426  3.488319       2.576282  1.368999  0.5779554 1.712301  0.6041397 -0.3433013     0.8360725 
1 1 1 11 9  5   o 3.387810  0.4263958 12.68612       2.889096  0.000000       0.000000  12.68612       2.889096  ?         ?         3.387810  0.4263958 ?              ?         
1 1 1 11 9  6   o 1.802783  0.4268019 3.434456       2.007502  0.8612774      2.680200  6.722984       3.029932  1.321272  0.5665887 2.284294  0.6384485 -0.9630218     0.8536037 
1 1 1 11 9  7   o 1.333273  0.4089238 0.7393203      2.028936  1.599362       2.486659  -0.9736073     3.509344  1.387339  0.5664314 1.279208  0.5899409 0.1081311      0.8178477 
1 1 1 11 9  8   o 1.435661  0.4404318 1.248247       2.179605  0.6622533      4.199064  1.464362       2.550044  1.498195  0.6728697 1.373128  0.5684777 0.1250669      0.8808635 
1 1 1 11 9  9   o 1.460723  0.4456064 1.160182       2.029734  2.974180       4.234170  0.6189635      2.312789  1.702266  0.7204176 1.219181  0.5246512 0.4830850      0.8912128 
1 1 1 11 9  10  o 1.304674  0.4310533 -1.983296      2.871073  -4.802317      4.106516  0.7123261      4.015632  1.140111  0.5557529 1.469236  0.6590648 -0.3291256     0.8621066 
1 1 1 11 9  11  o 1.590516  0.4867520 2.117077       2.806699  2.565128       4.392414  1.807896       3.648774  1.657041  0.7180155 1.523991  0.6573917 0.1330497      0.9735041 
1 1 1 11 9  12  o 4.877057  0.3369656 27.39393       2.867794  27.55470       5.527029  27.33470       3.354714  4.716415  0.5859353 5.037699  0.3329609 -0.3212838     0.6739311 
1 1 1 11 9  13  o 1.732108  0.5012635 3.326074       2.680895  5.609208       4.448014  2.023500       3.359708  1.955949  0.7714864 1.508266  0.6402102 0.4476824      1.002527  
1 1 1 11 9  14  o 1.047248  0.5143887 -5.193512      3.724142  -5.193512      3.724142  0.000000       0.000000  1.047248  0.5143887 ?         ?         ?              ?         
1 1 1 11 9  15  o 1.517279  0.4809706 1.221257       3.013187  2.237962       4.444797  0.3566855      4.098783  1.608357  0.7089793 1.426201  0.6501379 0.1821555      0.9619412 
1 1 1 11 9  16  o 1.487328  0.4672904 0.6984689      2.896490  -2.033511      4.043445  3.577988       4.151191  1.257910  0.5968155 1.716745  0.7192028 -0.4588346     0.9345809 
1 1 1 11 9  17  o 1.201356  0.4045661 -2.575723      2.621541  -4.072113      3.440169  -0.5033102     4.048512  1.047521  0.5101910 1.355192  0.6280130 -0.3076714     0.8091323 
1 1 1 11 9  18  o 1.651047  0.4824683 3.024694       2.746771  4.816984       3.573444  0.4365569      4.294142  1.854722  0.7020627 1.447373  0.6619748 0.4073483      0.9649366 
1 1 1 11 9  19  f 2.402733  0.6186716 9.105782       3.373337  13.79743       7.587028  7.949783       3.766063  2.494192  0.9997787 2.311275  0.7290135 0.1829166      1.237343  
1 1 1 11 9  20  o 2.355060  0.5248209 10.04258       3.212005  1.278298       9.439928  11.19012       3.415819  1.774552  0.8598487 2.935567  0.6020034 -1.161016      1.049642  
1 1 1 11 9  21  o 1.577384  0.7620625 -1.287898      7.279162  -1.287898      7.279162  0.000000       0.000000  1.577384  0.7620625 ?         ?         ?              ?         
1 1 1 11 9  22  o 1.917703  0.4790432 5.591011       2.969175  -3.101701      5.892697  8.548990       3.437431  1.392662  0.6758652 2.442743  0.6790698 -1.050081      0.9580864 
1 1 1 11 9  23  o 1.180863  0.3899261 -0.9857915     2.274128  -1.436773      3.377903  -0.6119360     3.075528  1.173978  0.5535281 1.187749  0.5493414 -0.1377094E-01 0.7798522 
1 1 1 11 9  24  o 1.155760  0.3814863 -1.609931      2.165155  1.109621       3.344055  -3.572880      2.841053  1.367936  0.6083605 0.9435849 0.4604612 0.4243509      0.7629725 
1 1 1 11 9  25  o 1.895142  0.4897638 5.017807       2.561587  8.491465       3.887400  2.351982       3.405505  2.298892  0.7423282 1.491393  0.6390800 0.8074996      0.9795277 
1 1 1 11 9  26  o 1.578729  0.3823318 2.676851       2.042440  -4.289656      3.559558  6.096262       2.493815  1.031559  0.5059144 2.125899  0.5733769 -1.094341      0.7646636 
1 1 1 11 9  27  o 1.345410  0.4245097 0.3893962      2.374761  3.372782       3.617956  -1.868926      3.147759  1.598102  0.6705592 1.092718  0.5207536 0.5053842      0.8490194 
1 1 1 11 9  28  o 1.732643  0.4817407 4.398200       2.444711  5.720130       3.685741  3.359743       3.266743  1.881587  0.7128215 1.583698  0.6482144 0.2978897      0.9634814 
1 1 1 11 9  29  o 1.352087  0.4602237 -1.780613      2.853040  -3.642159      3.247324  4.519149       5.973801  1.001231  0.4893886 1.702942  0.7795655 -0.7017103     0.9204474 
1 1 1 11 9  30  o 2.406849  0.4976543 3.595750       3.154045  -3.673920      3.654979  24.79817       6.241949  1.056571  0.5170203 3.757128  0.8504877 -2.700557      0.9953086 
1 1 1 11 9  31  o 1.306704  0.4051626 1.500872       2.070293  0.1121535      3.388631  2.327945       2.615105  1.229606  0.5714504 1.383803  0.5745183 -0.1541973     0.8103251 
1 1 1 11 9  32  o 1.334224  0.4128596 2.001577       2.082518  1.327533       3.540154  2.358252       2.575224  1.309129  0.5995932 1.359320  0.5677148 -0.5019104E-01 0.8257192 
1 1 1 11 9  33  o 1.627793  0.4528872 4.659914       2.230197  5.530581       2.968031  3.530836       3.379905  1.777885  0.6458760 1.477701  0.6350365 0.3001847      0.9057744 
1 1 1 11 9  34  o 1.484792  0.4191188 3.628498       1.967193  2.159245       3.539135  4.285388       2.366437  1.333008  0.6062874 1.636576  0.5788417 -0.3035678     0.8382375 
1 1 1 11 10 -30 o 1.230638  0.3959163 0.7429337      2.236986  3.343950       3.187244  -1.782231      3.140427  1.437233  0.6171312 1.024042  0.4961329 0.4131912      0.7918326 
1 1 1 11 10 -29 o 1.626396  0.4856127 5.050689       2.646236  3.994161       3.374803  6.737231       4.263895  1.513789  0.6420492 1.739003  0.7287328 -0.2252134     0.9712253 
1 1 1 11 10 -28 o 1.142513  0.5393903 -0.2997999     3.226496  0.000000       0.000000  -0.2997999     3.226496  ?         ?         1.142513  0.5393903 ?              ?         
1 1 1 11 10 -27 o 1.376052  0.4121795 2.391514       1.930563  2.591713       3.107313  2.265651       2.463788  1.407356  0.6068695 1.344748  0.5579221 0.6260788E-01  0.8243589 
1 1 1 11 10 -26 o 1.242218  0.3989546 0.6416355      2.155862  -0.1812769     2.933474  1.608067       3.179003  1.149829  0.5334574 1.334606  0.5933653 -0.1847770     0.7979093 
1 1 1 11 10 -25 o 1.477300  0.4306545 2.231639       2.197690  -0.2011264     2.993842  5.074404       3.236304  1.170666  0.5416365 1.783935  0.6696888 -0.6132683     0.8613090 
1 1 1 11 10 -24 o 1.085851  0.3641439 -1.453416      2.123156  -1.443390      2.946625  -1.464241      3.061881  1.077221  0.5106204 1.094482  0.5192975 -0.1726151E-01 0.7282878 
1 1 1 11 10 -23 o 1.847269  0.4813227 5.321593       2.356949  5.921600       3.317225  4.709865       3.349468  1.939475  0.6853992 1.755062  0.6759543 0.1844132      0.9626455 
1 1 1 11 10 -22 o 1.691169  0.5327407 4.012746       3.307605  3.784801       7.791969  4.062847       3.653064  1.709439  0.8159488 1.672899  0.6851846 0.3653967E-01  1.065481  
1 1 1 11 10 -21 o 2.098064  0.5844722 8.188586       3.463943  9.969506       6.241159  7.395764       4.164195  2.126284  0.8855576 2.069844  0.7630326 0.5643988E-01  1.168944  
1 1 1 11 10 -20 o 1.743592  0.8140380 4.429442       7.002849  4.429442       7.002849  0.000000       0.000000  1.743592  0.8140380 ?         ?         ?              ?         
1 1 1 11 10 -19 o 1.360531  0.6719469 -4.952302      6.652874  -4.952302      6.652874  0.000000       0.000000  1.360531  0.6719469 ?         ?         ?              ?         
1 1 1 11 10 -18 o 1.204888  0.3929633 -0.5545079     2.267719  -3.220516      3.809504  0.9087167      2.822235  1.126642  0.5459850 1.283134  0.5653150 -0.1564915     0.7859266 
1 1 1 11 10 -17 o 1.497059  0.4429362 2.027267       2.235174  4.403790       3.514867  0.4136980      2.896222  1.747705  0.6869305 1.246414  0.5593714 0.5012903      0.8858724 
1 1 1 11 10 -16 o 1.264709  0.4175685 -1.058355      2.510783  1.276396       4.072976  -2.489390      3.188723  1.455839  0.6574467 1.073580  0.5149928 0.3822588      0.8351370 
1 1 1 11 10 -15 o 1.291038  0.4321683 -1.382267      2.891515  -0.3705712     4.558909  -2.063164      3.740045  1.391983  0.6521185 1.190094  0.5672911 0.2018894      0.8643366 
1 1 1 11 10 -14 o 1.212596  0.4065888 -1.695008      2.613055  -1.965295      4.075727  -1.506370      3.404919  1.246577  0.5936596 1.178614  0.5557212 0.6796300E-01  0.8131776 
1 1 1 11 10 -13 o 1.731700  0.6557577 4.057605       3.118403  0.000000       0.000000  4.057605       3.118403  ?         ?         1.731700  0.6557577 ?              ?         
1 1 1 11 10 -12 o 1.998093  0.5168769 6.109881       2.746349  5.041814       4.277906  6.858699       3.581955  1.852312  0.7478156 2.143874  0.7137359 -0.2915622     1.033754  
1 1 1 11 10 -11 o 2.394328  0.5334439 8.701101       2.903211  11.07876       4.304235  6.716472       3.932430  2.699016  0.7632840 2.089639  0.7454176 0.6093762      1.066888  
1 1 1 11 10 -10 o 1.514909  0.4604818 1.696301       2.669893  -1.031771      3.985087  3.918111       3.596361  1.303789  0.6104496 1.726030  0.6895834 -0.4222410     0.9209636 
1 1 1 11 10 -9  o 1.102123  0.5293241 -2.843961      3.391261  0.000000       0.000000  -2.843961      3.391261  ?         ?         1.102123  0.5293241 ?              ?         
1 1 1 11 10 -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 11 10 -7  o 1.474402  0.4534697 0.9019511      2.331138  4.317163       4.213191  -0.6048529     2.798535  1.790122  0.7348245 1.158682  0.5315750 0.6314398      0.9069394 
1 1 1 11 10 -6  o 1.601826  0.4685808 2.871521       2.366639  2.480452       4.260508  3.046040       2.846132  1.610152  0.7023417 1.593500  0.6204739 0.1665235E-01  0.9371615 
1 1 1 11 10 -5  o 3.240809  0.5182647 15.01736       3.283057  13.96719       4.770905  15.96196       4.524755  3.058476  0.7780830 3.423143  0.6848210 -0.3646677     1.036529  
1 1 1 11 10 -4  o 1.439159  0.4134445 2.021283       1.893728  1.157609       2.768918  2.780297       2.595734  1.335736  0.5744250 1.542583  0.5947951 -0.2068470     0.8268889 
1 1 1 11 10 -3  o 1.887053  0.5246518 5.131564       2.908179  4.593588       4.563702  5.499388       3.773599  1.827928  0.7589371 1.946177  0.7246050 -0.1182488     1.049304  
1 1 1 11 10 -2  o 1.212626  0.3830126 0.8224080E-01  1.893044  0.7958478      2.807816  -0.5124487     2.563210  1.300462  0.5686314 1.124791  0.5132767 0.1756707      0.7660252 
1 1 1 11 10 -1  o 2.647156  0.3656409 7.878522       1.854172  11.70251       3.115590  5.781407       2.307240  3.146677  0.4950603 2.147635  0.5382270 0.9990423      0.7312818 
1 1 1 11 10 0   o 1.352830  0.5685032 1.456974       2.606885  0.000000       0.000000  1.456974       2.606885  ?         ?         1.352830  0.5685032 ?              ?         
1 1 1 11 10 1   o 2.572163  0.5998291 8.585831       3.028989  8.585831       3.028989  0.000000       0.000000  2.572163  0.5998291 ?         ?         ?              ?         
1 1 1 11 10 2   o 1.579436  0.6988888 2.016115       4.359696  2.016115       4.359696  0.000000       0.000000  1.579436  0.6988888 ?         ?         ?              ?         
1 1 1 11 10 3   o 2.695575  0.4810880 10.05481       2.557848  10.02994       3.268368  10.09412       4.108887  2.782422  0.6046019 2.608728  0.7484913 0.1736944      0.9621760 
1 1 1 11 10 4   o 1.429150  0.4411791 0.3651948      2.375840  4.036291       3.910346  -1.783002      2.991261  1.756621  0.7129374 1.101680  0.5198810 0.6549416      0.8823582 
1 1 1 11 10 5   o 2.093723  0.6331531 5.951121       2.876823  5.951121       2.876823  0.000000       0.000000  2.093723  0.6331531 ?         ?         ?              ?         
1 1 1 11 10 6   o 1.596276  0.6836975 2.583151       3.894274  2.583151       3.894274  0.000000       0.000000  1.596276  0.6836975 ?         ?         ?              ?         
1 1 1 11 10 7   o 2.511075  0.5288954 8.878704       3.152882  15.45374       4.899482  4.231450       4.119073  3.242826  0.7673873 1.779324  0.7280370 1.463503       1.057791  
1 1 1 11 10 8   o 1.521792  0.4526404 2.176821       2.462386  -0.5940454     4.254352  3.572675       3.019572  1.369317  0.6376842 1.674267  0.6425669 -0.3049496     0.9052808 
1 1 1 11 10 9   o 1.369520  0.4157223 1.330820       2.071969  -2.093266      4.263535  2.389525       2.370746  1.277520  0.6080616 1.461519  0.5670638 -0.1839993     0.8314447 
1 1 1 11 10 10  o 1.093561  0.3745972 -2.504142      1.987482  -1.052374      4.159978  -2.933528      2.262387  1.324771  0.6213648 0.8623502 0.4185664 0.4624211      0.7491943 
1 1 1 11 10 11  o 1.255294  0.4081008 -0.8823761E-01 2.097388  -0.6045036     4.227549  0.8032542E-01  2.415645  1.359095  0.6338416 1.151494  0.5142276 0.2076007      0.8162017 
1 1 1 11 10 12  o 2.795570  0.5534746 12.28638       3.268856  10.65473       4.789823  13.70884       4.472224  2.527391  0.8245813 3.063750  0.7385135 -0.5363593     1.106949  
1 1 1 11 10 13  o 1.382575  0.4507461 -0.2195768     2.911205  1.678081       4.258880  -1.883964      3.988536  1.521502  0.6808855 1.243647  0.5908325 0.2778549      0.9014921 
1 1 1 11 10 14  o 1.769078  0.5191518 4.091299       3.060790  6.542768       4.573877  2.103193       4.118992  1.997501  0.7840902 1.540655  0.6806445 0.4568458      1.038304  
1 1 1 11 10 15  o 1.201232  0.4082853 -2.818016      2.897954  -4.605319      4.309497  -1.342631      3.915438  1.144293  0.5602556 1.258172  0.5940549 -0.1138793     0.8165707 
1 1 1 11 10 16  o 1.574693  0.6897133 2.619203       4.146521  2.619203       4.146521  0.000000       0.000000  1.574693  0.6897133 ?         ?         ?              ?         
1 1 1 11 10 17  o 1.528909  0.6618684 2.453195       3.725257  0.000000       0.000000  2.453195       3.725257  ?         ?         1.528909  0.6618684 ?              ?         
1 1 1 11 10 18  o 1.447776  0.4557996 1.600892       2.684273  -5.865333      6.756968  2.999974       2.924980  1.347625  0.6676738 1.547927  0.6206649 -0.2003022     0.9115992 
1 1 1 11 10 19  o 1.674768  0.7882062 2.942529       6.792288  2.942529       6.792288  0.000000       0.000000  1.674768  0.7882062 ?         ?         ?              ?         
1 1 1 11 10 20  o 1.901473  0.5693634 2.484154       3.785953  15.70277       6.855220  -3.316972      4.541345  2.590513  0.9742435 1.212432  0.5895324 1.378081       1.138727  
1 1 1 11 10 21  o 2.498733  0.6279178 11.65908       3.567591  17.37151       8.709575  10.50738       3.910728  2.401079  1.025275  2.596386  0.7252132 -0.1953073     1.255836  
1 1 1 11 10 22  o 2.343873  0.7380979 8.943946       3.861823  8.943946       3.861823  0.000000       0.000000  2.343873  0.7380979 ?         ?         ?              ?         
1 1 1 11 10 23  o 1.479605  0.4479499 2.484582       2.371374  2.000033       3.444723  2.921062       3.269399  1.434693  0.6285118 1.524518  0.6384429 -0.8982551E-01 0.8958998 
1 1 1 11 10 24  o 1.326817  0.4280992 0.3590322      2.383910  2.984201       4.062913  -1.019255      2.943938  1.546363  0.6798775 1.107271  0.5204250 0.4390925      0.8561983 
1 1 1 11 10 25  o 1.917500  0.5218061 7.096672       3.645333  10.34709       4.216695  -2.518732      7.252479  2.414085  0.7724617 1.420915  0.7017332 0.9931700      1.043612  
1 1 1 11 10 26  o 1.405150  0.4710266 0.9061128      3.558835  2.407058       4.102998  -3.653402      7.151187  1.455767  0.6584150 1.354533  0.6737610 0.1012340      0.9420531 
1 1 1 11 10 27  f 1.500024  0.4671932 3.251305       2.707533  4.654737       4.097274  2.163405       3.607397  1.615311  0.6967041 1.384737  0.6226405 0.2305740      0.9343863 
1 1 1 11 10 28  o 1.791303  0.4859614 5.983272       2.519192  7.936203       3.635597  4.179530       3.493972  2.030108  0.7175249 1.552499  0.6555852 0.4776094      0.9719228 
1 1 1 11 10 29  o 1.021467  0.3530673 -2.561073      2.400671  -1.658709      3.189931  -3.739676      3.645646  1.042050  0.5036843 1.000884  0.4949022 0.4116607E-01  0.7061346 
1 1 1 11 10 30  o 1.164607  0.3574507 0.1813256      1.956416  -7.029975      3.566950  3.284188       2.339761  0.8713976 0.4393294 1.457816  0.5639803 -0.5864189     0.7149014 
1 1 1 11 11 0   o 1.285126  0.5970401 -1.858464      3.693623  -1.858464      3.693623  0.000000       0.000000  1.285126  0.5970401 ?         ?         ?              ?         
1 1 1 11 11 1   o 1.947146  0.4987848 6.058963       2.677096  3.736967       4.469814  7.357812       3.343014  1.676400  0.7253594 2.217891  0.6848350 -0.5414903     0.9975697 
1 1 1 11 11 2   o 1.802842  0.4327835 4.657903       1.952397  3.151687       3.215450  5.537518       2.457222  1.579015  0.6443338 2.026669  0.5779620 -0.4476538     0.8655670 
1 1 1 11 11 3   o 1.622968  0.6876761 3.372505       3.865404  0.000000       0.000000  3.372505       3.865404  ?         ?         1.622968  0.6876761 ?              ?         
1 1 1 11 11 4   o 1.334741  0.4261312 0.7519196      2.357588  0.8206616      2.959824  0.6326055      3.899423  1.291057  0.5733426 1.378425  0.6305787 -0.8736837E-01 0.8522624 
1 1 1 11 11 5   o 2.162613  0.8410148 8.934193       5.223911  0.000000       0.000000  8.934193       5.223911  ?         ?         2.162613  0.8410148 ?              ?         
1 1 1 11 11 6   o 1.689045  0.4863943 4.073775       2.655181  2.411065       4.560577  4.926359       3.265730  1.559723  0.7008194 1.818367  0.6746629 -0.2586436     0.9727887 
1 1 1 11 11 7   o 1.253677  0.5961362 -1.480098      4.078339  -1.480098      4.078339  0.000000       0.000000  1.253677  0.5961362 ?         ?         ?              ?         
1 1 1 11 11 8   o 0.7436167 0.3745240 -6.625962      2.556026  0.000000       0.000000  -6.625962      2.556026  ?         ?         0.7436167 0.3745240 ?              ?         
1 1 1 11 11 9   o 2.378733  0.5307192 8.661654       2.769741  12.29540       4.593346  6.585583       3.471946  2.708373  0.7955568 2.049093  0.7026671 0.6592796      1.061438  
1 1 1 11 11 10  o 0.9997749 0.4935263 -5.031528      3.573259  0.000000       0.000000  -5.031528      3.573259  ?         ?         0.9997749 0.4935263 ?              ?         
1 1 1 11 11 11  o 2.592572  0.7750925 11.15586       4.329420  11.15586       4.329420  0.000000       0.000000  2.592572  0.7750925 ?         ?         ?              ?         
1 1 1 11 11 12  o 2.097229  0.7978180 8.055061       4.629250  8.055061       4.629250  0.000000       0.000000  2.097229  0.7978180 ?         ?         ?              ?         
1 1 1 11 11 13  o 1.254796  0.4210554 -1.278368      2.870717  -2.610720      4.299283  -0.2064030     3.856352  1.211163  0.5852621 1.298428  0.6054906 -0.8726490E-01 0.8421108 
1 1 1 11 11 14  o 1.274811  0.4229916 -0.9648841     2.789531  -3.349810      3.952951  1.400933       3.937083  1.128100  0.5488716 1.421522  0.6437605 -0.2934225     0.8459832 
1 1 1 11 11 15  o 1.726314  0.4824395 4.546799       2.756495  0.8715599      4.666721  6.516150       3.416101  1.432908  0.6674905 2.019720  0.6967408 -0.5868123     0.9648789 
1 1 1 11 11 16  o 1.705122  0.4858479 4.500999       2.766216  1.511458       4.687232  6.098676       3.426561  1.467592  0.6785604 1.942652  0.6955204 -0.4750607     0.9716959 
1 1 1 11 11 17  o 1.902480  0.7410768 6.401464       4.061309  0.000000       0.000000  6.401464       4.061309  ?         ?         1.902480  0.7410768 ?              ?         
1 1 1 11 11 18  o 1.117042  0.5465507 -3.546463      4.081067  0.000000       0.000000  -3.546463      4.081067  ?         ?         1.117042  0.5465507 ?              ?         
1 1 1 11 11 19  o 1.581019  0.4956931 3.786950       3.295870  -0.7476343E-03 6.281777  5.225683       3.871552  1.430876  0.6951948 1.731162  0.7067890 -0.3002863     0.9913862 
1 1 1 11 11 20  o 1.519617  0.7257572 2.943987       6.182948  2.943987       6.182948  0.000000       0.000000  1.519617  0.7257572 ?         ?         ?              ?         
1 1 1 11 11 21  o 1.241729  0.3953226 0.1728564      2.259952  -3.407497      3.242059  3.556964       3.151955  0.9755502 0.4793282 1.507909  0.6287799 -0.5323585     0.7906452 
1 1 1 11 11 22  f 1.372253  0.4343438 1.599291       2.504385  5.303822       3.856242  -1.102829      3.293442  1.648844  0.6920924 1.095662  0.5250012 0.5531816      0.8686876 
1 1 1 11 11 23  o 0.9933587 0.4940360 -4.570860      3.839088  -4.570860      3.839088  0.000000       0.000000  0.9933587 0.4940360 ?         ?         ?              ?         
1 1 1 11 11 24  o 1.336586  0.4457152 1.609666       3.095079  3.572836       4.549539  -0.8172525E-01 4.222897  1.450329  0.6698547 1.222842  0.5881691 0.2274871      0.8914304 
1 1 1 12 0  -52 o 1.981906  0.5721278 18.40099       2.893334  17.78914       5.786515  18.60495       3.340963  3.963811  1.060772  0.000000  0.4290501 0.000000       0.000000  
1 1 1 12 0  -51 o 2.330049  0.6283442 5.281764       2.702841  9.380134       5.277489  3.824584       3.146867  2.716972  1.005774  1.943126  0.7534490 0.000000       0.000000  
1 1 1 12 0  -50 o 1.001844  0.4064181 -1.998569      2.539343  -8.570481      5.049582  0.2259653      2.937846  0.7530329 0.5500538 1.250655  0.5984508 0.000000       0.000000  
1 1 1 12 0  -49 o 3.174721  0.6142567 8.911433       2.504433  11.14992       4.857462  8.100928       2.922876  3.328553  1.007044  3.020889  0.7036392 0.000000       0.000000  
1 1 1 12 0  -48 f 2.996154  0.6732335 8.620067       3.017093  9.446012       4.713911  8.046930       3.926761  3.074095  0.9942668 2.918214  0.9079685 0.000000       0.000000  
1 1 1 12 0  -47 o 3.531878  0.6198975 12.70309       3.209769  9.642304       5.108196  14.70006       4.126063  3.064116  1.029427  3.999641  0.6909216 0.000000       0.000000  
1 1 1 12 0  -46 o 1.739675  0.5401277 2.204986       2.651630  1.934076       5.017508  2.309968       3.123429  1.752667  0.8110366 1.726683  0.7135624 0.000000       0.000000  
1 1 1 12 0  -45 o 2.877537  0.6243930 8.502051       2.876637  6.716183       5.519560  9.168018       3.370589  2.528515  0.9903626 3.226560  0.7606895 0.000000       0.000000  
1 1 1 12 0  -44 o 5.541124  0.7081388 29.40656       6.490712  29.40656       6.490712  0.000000       0.000000  5.541124  0.7081388 5.541124  0.7081388 0.000000       0.000000  
1 1 1 12 0  -43 o 2.653871  1.026148  7.251318       5.812779  7.251318       5.812779  0.000000       0.000000  2.653871  1.026148  2.653871  1.026148  0.000000       0.000000  
1 1 1 12 0  -42 o 1.957138  0.6226641 2.685117       3.977401  1.044426       5.812146  4.130181       5.454648  1.755818  0.8409196 2.158459  0.9185295 0.000000       0.000000  
1 1 1 12 0  -41 o 1.911138  0.6057663 -0.5295642     3.827072  7.779140       5.886881  -6.611522      5.036633  2.771680  1.048304  1.050596  0.6073472 0.000000       0.000000  
1 1 1 12 0  -40 o 0.000000  0.5894723 32.28917       6.075531  32.28917       6.075531  0.000000       0.000000  0.000000  0.5894723 0.000000  0.5894723 0.000000       0.000000  
1 1 1 12 0  -39 o 3.008802  1.063235  8.345094       5.629313  8.345094       5.629313  0.000000       0.000000  3.008802  1.063235  3.008802  1.063235  0.000000       0.000000  
1 1 1 12 0  -38 o 2.104939  0.8813460 3.068053       4.876928  3.068053       4.876928  0.000000       0.000000  2.104939  0.8813460 2.104939  0.8813460 0.000000       0.000000  
1 1 1 12 0  -37 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -36 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -35 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -34 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -33 o 6.347718  0.5044469 43.50777       6.311138  0.000000       0.000000  43.50777       6.311138  6.347718  0.5044469 6.347718  0.5044469 0.000000       0.000000  
1 1 1 12 0  -32 o 2.166980  0.8425753 3.565852       3.951808  0.000000       0.000000  3.565852       3.951808  2.166980  0.8425753 2.166980  0.8425753 0.000000       0.000000  
1 1 1 12 0  -31 o 5.184162  0.4228277 26.63577       3.844286  22.70583       5.595469  30.14915       5.290615  5.078305  0.6737995 5.290020  0.5110062 0.000000       0.000000  
1 1 1 12 0  -30 o 2.184665  0.5773535 1.924789       3.191244  8.498401       4.501247  -4.718520      4.525047  3.219668  0.9687924 1.149663  0.6283227 0.000000       0.000000  
1 1 1 12 0  -29 o 2.361506  0.9100411 4.077071       4.551226  0.000000       0.000000  4.077071       4.551226  2.361506  0.9100411 2.361506  0.9100411 0.000000       0.000000  
1 1 1 12 0  -28 f 7.091367  0.3330486 52.59337       4.674887  53.75978       6.625592  51.43698       6.597076  7.173671  0.4663190 7.009063  0.4756385 0.000000       0.000000  
1 1 1 12 0  -27 o 2.498429  0.4980916 3.170513       3.216293  -6.843950      4.554356  13.13386       4.542717  1.020913  0.5854325 3.975945  0.8060085 0.000000       0.000000  
1 1 1 12 0  -26 o 2.853384  0.6798835 6.561587       3.278027  8.324512       4.627549  4.785986       4.644156  3.199903  0.9848908 2.506866  0.9375267 0.000000       0.000000  
1 1 1 12 0  -25 o 3.547679  1.040760  10.46458       5.247266  10.46458       5.247266  0.000000       0.000000  3.547679  1.040760  3.547679  1.040760  0.000000       0.000000  
1 1 1 12 0  -24 f 2.485737  0.6502222 4.812544       3.192024  3.207465       4.513117  6.419170       4.515292  2.166107  0.8746271 2.805367  0.9623840 0.000000       0.000000  
1 1 1 12 0  -23 o 2.134767  0.6042695 2.925709       3.127800  5.444160       4.392131  0.3342944      4.455300  2.599775  0.9326817 1.669759  0.7685516 0.000000       0.000000  
1 1 1 12 0  -22 o 1.564322  0.4928208 -0.7615061     2.712226  3.575047       3.547777  -6.860367      4.207347  2.184906  0.8185450 0.9437385 0.5490660 0.000000       0.000000  
1 1 1 12 0  -21 o 4.797612  0.7471373 19.86062       5.552501  0.000000       0.000000  19.86062       5.552501  4.797612  0.7471373 4.797612  0.7471373 0.000000       0.000000  
1 1 1 12 0  -20 o 4.603881  0.9621662 18.01690       6.227700  0.000000       0.000000  18.01690       6.227700  4.603881  0.9621662 4.603881  0.9621662 0.000000       0.000000  
1 1 1 12 0  -19 o 7.491508  0.4562361 58.32637       6.777717  0.000000       0.000000  58.32637       6.777717  7.491508  0.4562361 7.491508  0.4562361 0.000000       0.000000  
1 1 1 12 0  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -17 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  4   o 5.884734  0.4716333 35.88409       5.468851  0.000000       0.000000  35.88409       5.468851  5.884734  0.4716333 5.884734  0.4716333 0.000000       0.000000  
1 1 1 12 0  5   o 2.656425  0.9055645 5.252963       3.984364  0.000000       0.000000  5.252963       3.984364  2.656425  0.9055645 2.656425  0.9055645 0.000000       0.000000  
1 1 1 12 0  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 0  7   o 1.759500  0.5277540 -0.4298525     2.767678  4.531147       3.990282  -5.029231      3.842099  2.503684  0.8918654 1.015316  0.5645116 0.000000       0.000000  
1 1 1 12 0  8   o 0.8998040 0.3664920 -6.047946      2.568687  -7.123243      3.724923  -5.072947      3.546952  0.8550693 0.5043164 0.9445388 0.5319120 0.000000       0.000000  
1 1 1 12 0  9   o 2.621756  0.6497282 5.042296       2.958447  4.763812       4.248352  5.304493       4.122250  2.567760  0.9185070 2.675752  0.9192016 0.000000       0.000000  
1 1 1 12 0  10  o 2.840484  0.6187621 6.372946       3.019809  2.914642       4.369691  9.534575       4.178060  2.200092  0.8727764 3.480876  0.8773412 0.000000       0.000000  
1 1 1 12 0  11  o 1.066474  0.5837788 -4.616584      3.924157  -4.616584      3.924157  0.000000       0.000000  1.066474  0.5837788 1.066474  0.5837788 0.000000       0.000000  
1 1 1 12 0  12  o 1.829373  0.5542246 1.154064       2.865209  0.7528478E-03  4.162333  2.192727       3.950033  1.651345  0.7515898 2.007400  0.8147221 0.000000       0.000000  
1 1 1 12 0  13  o 3.967592  0.5888293 12.66104       3.277231  12.91929       4.768159  12.42981       4.511861  4.006156  0.8498272 3.929029  0.8152751 0.000000       0.000000  
1 1 1 12 0  14  o 2.649600  0.6261705 5.498544       2.874630  3.305735       4.478959  7.034476       3.748545  2.281797  0.8928136 3.017401  0.8782037 0.000000       0.000000  
1 1 1 12 0  15  o 2.022393  0.5326365 -0.4499134     2.711601  7.859310       4.259797  -6.110560      3.515942  3.179170  0.9390398 0.8656160 0.5030020 0.000000       0.000000  
1 1 1 12 0  16  o 1.597179  0.5295793 14.03521       2.810841  7.967973       4.402920  18.20905       3.651858  3.194358  0.9575401 0.000000  0.4526961 0.000000       0.000000  
1 1 1 12 0  17  o 2.530524  0.3753076 27.64747       3.720007  28.39379       5.555220  27.04074       5.008867  0.000000  0.5539877 5.061049  0.5064788 0.000000       0.000000  
1 1 1 12 0  18  o 1.078801  0.5868422 -4.204865      3.893775  0.000000       0.000000  -4.204865      3.893775  1.078801  0.5868422 1.078801  0.5868422 0.000000       0.000000  
1 1 1 12 0  19  f 2.438474  0.6487479 4.377661       3.164205  4.459282       4.609350  4.304916       4.351499  2.459676  0.9286214 2.417273  0.9061776 0.000000       0.000000  
1 1 1 12 0  20  f 2.537916  0.3889098 26.42136       3.658370  25.16090       5.520325  27.40844       4.885143  0.000000  0.6025928 5.075832  0.4918184 0.000000       0.000000  
1 1 1 12 0  21  o 5.451951  0.3611111 31.31246       3.827620  36.47202       5.830559  27.40488       5.074083  5.852473  0.5068744 5.051428  0.5144737 0.000000       0.000000  
1 1 1 12 0  22  o 1.952780  0.5730234 1.637349       3.105708  -2.585431      4.565024  5.275944       4.237510  1.336272  0.6862466 2.569289  0.9178720 0.000000       0.000000  
1 1 1 12 0  23  o 3.084745  0.9677644 7.872237       4.459176  0.000000       0.000000  7.872237       4.459176  3.084745  0.9677644 3.084745  0.9677644 0.000000       0.000000  
1 1 1 12 0  24  o 2.239464  0.8766235 3.644181       4.320727  0.000000       0.000000  3.644181       4.320727  2.239464  0.8766235 2.239464  0.8766235 0.000000       0.000000  
1 1 1 12 0  25  o 0.8132316 0.3848214 -0.2810025     1.185012  0.000000       0.000000  -0.2810025     1.185012  0.8132316 0.3848214 0.8132316 0.3848214 0.000000       0.000000  
1 1 1 12 0  26  o 1.337209  0.4884946 1.227098       1.227178  0.000000       0.000000  1.227098       1.227178  1.337209  0.4884946 1.337209  0.4884946 0.000000       0.000000  
1 1 1 12 0  27  o 3.882649  0.2835502 15.49234       2.174862  0.000000       0.000000  15.49234       2.174862  3.882649  0.2835502 3.882649  0.2835502 0.000000       0.000000  
1 1 1 12 0  28  o 3.504038  0.5017281 13.08518       1.847457  9.017702       4.531551  13.89600       2.023232  3.332444  0.9639142 3.675632  0.2789153 0.000000       0.000000  
1 1 1 12 0  29  o 3.723494  0.5267904 14.23480       1.920831  11.06967       5.166507  14.74246       2.069150  3.659355  1.016643  3.787634  0.2765332 0.000000       0.000000  
1 1 1 12 0  30  o 2.607736  0.5732714 4.870108       1.782659  6.324083       4.913138  4.649673       1.913025  2.794231  0.9914372 2.421241  0.5758583 0.000000       0.000000  
1 1 1 12 0  31  o 1.947615  0.4823264 3.346628       1.634399  0.7328262      4.264683  3.796616       1.769503  1.697305  0.7666673 2.197926  0.5854708 0.000000       0.000000  
1 1 1 12 0  32  o 0.1851749 0.2541351 7.924631       1.310297  7.610338       1.815795  8.266101       1.892674  0.3703499 0.3610510 0.000000  0.3577441 0.000000       0.000000  
1 1 1 12 0  33  o 3.259797  0.5329708 9.398139       2.067899  8.659727       4.594499  9.585721       2.315710  3.173696  0.9819614 3.345898  0.4147086 0.000000       0.000000  
1 1 1 12 0  34  o 2.050055  0.8770882 2.736790       5.022768  2.736790       5.022768  0.000000       0.000000  2.050055  0.8770882 2.050055  0.8770882 0.000000       0.000000  
1 1 1 12 0  35  o 2.866136  0.6085430 6.060976       2.087532  8.406921       5.219899  5.614347       2.277596  3.099465  1.040748  2.632807  0.6309840 0.000000       0.000000  
1 1 1 12 0  36  o 1.505694  0.4731121 1.166848       1.685817  -1.255850      5.019170  1.474912       1.789792  1.527183  0.7543685 1.484204  0.5711991 0.000000       0.000000  
1 1 1 12 0  37  o 1.075155  0.3418083 -0.2976320     1.222832  -1.703638      1.681853  1.279215       1.781104  0.7286304 0.3918889 1.421680  0.5601382 0.000000       0.000000  
1 1 1 12 0  38  o 1.113595  0.3516209 -0.4560689E-01 1.260920  -1.155609      1.735426  1.195659       1.835171  0.8262396 0.4237809 1.400950  0.5612120 0.000000       0.000000  
1 1 1 12 0  39  o 4.183016  0.2438548 18.30191       1.998780  19.47814       3.006550  17.37030       2.675694  4.298640  0.3552936 4.067393  0.3341065 0.000000       0.000000  
1 1 1 12 0  40  o 1.473622  0.4355918 1.593996       1.702478  2.593834       1.859947  -3.571986      4.227777  1.818094  0.6189407 1.129150  0.6130852 0.000000       0.000000  
1 1 1 12 0  41  o 1.933923  0.5883497 2.682104       3.087522  3.312021       5.327532  2.363539       3.788634  2.045516  0.8895274 1.822329  0.7703001 0.000000       0.000000  
1 1 1 12 0  42  o 1.701495  0.4974204 1.556869       1.715625  1.099077       1.902432  3.550504       3.970068  1.351127  0.5575728 2.051863  0.8239059 0.000000       0.000000  
1 1 1 12 0  43  o 3.872281  0.4746334 15.69658       2.278125  16.51023       2.615009  13.13488       4.639987  3.940802  0.3374804 3.803760  0.8872510 0.000000       0.000000  
1 1 1 12 0  44  f 1.856314  0.4742722 3.496619       1.738981  -0.4113845     4.724914  4.108929       1.870259  1.473981  0.7298441 2.238646  0.6058580 0.000000       0.000000  
1 1 1 12 0  45  o 1.998282  0.4843962 3.218019       1.611620  2.522091       2.097886  4.220090       2.517383  1.768332  0.6412557 2.228233  0.7261884 0.000000       0.000000  
1 1 1 12 0  46  o 1.373621  0.4519772 0.3920661      1.731902  0.1308982      1.907374  1.618779       4.133780  1.091141  0.5025380 1.656101  0.7513915 0.000000       0.000000  
1 1 1 12 0  47  o 2.111480  0.4739356 3.766124       1.515954  3.925549       2.107712  3.595266       2.181982  2.159888  0.6646758 2.063072  0.6757705 0.000000       0.000000  
1 1 1 12 0  48  o 1.304292  0.3990810 0.8824953      1.505681  0.4458143      2.112517  1.333381       2.146601  1.194280  0.5395203 1.414304  0.5882010 0.000000       0.000000  
1 1 1 12 0  49  o 2.118073  0.4985293 4.630250       1.960841  5.505485       2.301051  2.309337       3.747086  2.528723  0.6634401 1.707423  0.7442936 0.000000       0.000000  
1 1 1 12 0  50  o 1.048601  0.3581258 -0.7885401     1.554894  1.251675       2.245921  -2.666585      2.154813  1.371497  0.5866327 0.7257053 0.4109482 0.000000       0.000000  
1 1 1 12 0  51  o 1.312743  0.4036555 0.8187802      1.603575  2.521437       2.287222  -0.8272381     2.248859  1.676064  0.6454414 0.9494221 0.4849294 0.000000       0.000000  
1 1 1 12 0  52  o 1.799245  0.4985332 3.719936       2.199342  4.853002       2.520836  0.1082653      4.500609  2.270407  0.7275719 1.328082  0.6817482 0.000000       0.000000  
1 1 1 12 1  -51 o 1.495372  0.4269998 3.772875       2.054149  4.432573       2.524848  2.481371       3.532729  1.635394  0.5954630 1.355350  0.6121594 0.2800430      0.8539996 
1 1 1 12 1  -50 o 1.337079  0.4351345 1.449959       2.135152  0.6168004      2.375203  4.958036       4.873844  1.112954  0.5023806 1.561205  0.7106208 -0.4482508     0.8702690 
1 1 1 12 1  -49 o 2.698143  0.4340582 10.99899       2.251970  11.45894       2.769001  10.10048       3.870200  3.024134  0.4578170 2.372151  0.7375837 0.6519830      0.8681164 
1 1 1 12 1  -48 o 3.080548  0.4805178 16.32380       2.632578  17.51953       2.956117  11.74069       5.787414  3.902842  0.3787134 2.258255  0.8832698 1.644587       0.9610356 
1 1 1 12 1  -47 o 1.772210  0.5190455 4.118110       2.439825  3.248452       2.683307  8.268238       5.861747  1.557452  0.6035652 1.986969  0.8445958 -0.4295169     1.038091  
1 1 1 12 1  -46 o 1.685397  0.5917561 3.909845       2.469400  3.909845       2.469400  0.000000       0.000000  1.685397  0.5917561 ?         ?         ?              ?         
1 1 1 12 1  -45 f 2.691408  0.4978680 12.48743       2.804550  13.31359       3.106637  8.848397       6.520033  3.338385  0.4652905 2.044431  0.8803379 1.293954       0.9957359 
1 1 1 12 1  -44 o 2.733074  0.4283882 10.84816       2.372530  13.59413       3.053109  6.662253       3.769551  3.407359  0.4480170 2.058790  0.7303059 1.348569       0.8567765 
1 1 1 12 1  -43 o 1.583652  0.4591335 2.914744       2.385786  3.856431       3.022055  1.356970       3.886882  1.703060  0.6453948 1.464244  0.6532074 0.2388159      0.9182671 
1 1 1 12 1  -42 o 1.377717  0.4470168 0.4644395      2.447664  0.8725221      2.734181  -1.182273      5.492400  1.293972  0.5635821 1.461462  0.6940253 -0.1674902     0.8940336 
1 1 1 12 1  -41 o 1.301866  0.4241510 -0.1216089     2.331681  0.2872504      2.691737  -1.350582      4.666775  1.228064  0.5459983 1.375668  0.6492320 -0.1476048     0.8483020 
1 1 1 12 1  -40 o 3.774643  0.3939153 15.96631       2.712929  13.89530       3.172506  21.60167       5.233263  3.473138  0.4567204 4.076148  0.6419373 -0.6030099     0.7878306 
1 1 1 12 1  -39 o 1.469088  0.4583997 0.6067597      2.298578  -0.4798496     2.659017  3.819602       4.572241  1.155954  0.5256671 1.782222  0.7511292 -0.6262679     0.9167993 
1 1 1 12 1  -38 o 1.897305  0.6316205 4.586864       2.805170  4.586864       2.805170  0.000000       0.000000  1.897305  0.6316205 ?         ?         ?              ?         
1 1 1 12 1  -37 o 2.151060  0.4483651 6.571694       2.444821  8.707672       2.834102  0.3589759      4.833458  2.718240  0.5403443 1.583880  0.7156487 1.134361       0.8967301 
1 1 1 12 1  -36 o 1.194814  0.3850481 -1.722643      2.000074  -3.386946      2.530483  1.047884       3.264889  0.9270838 0.4482340 1.462544  0.6262063 -0.5354602     0.7700961 
1 1 1 12 1  -35 o 2.277770  0.4382015 6.175562       2.054538  4.996775       2.732013  7.709998       3.117017  2.034227  0.6174266 2.521314  0.6219860 -0.4870872     0.8764030 
1 1 1 12 1  -34 o 1.120713  0.3701821 -1.838731      1.945820  -2.240113      2.425601  -1.114132      3.259039  0.9831128 0.4652197 1.258313  0.5759425 -0.2751999     0.7403642 
1 1 1 12 1  -33 o 1.524661  0.4481752 1.279525       2.254894  -0.8371679E-01 2.911843  3.321629       3.563857  1.281562  0.5689227 1.767759  0.6926550 -0.4861971     0.8963504 
1 1 1 12 1  -32 o 2.152998  0.5321977 6.179932       2.858905  6.928923       3.552128  4.802486       4.817123  2.310619  0.7046300 1.995377  0.7977684 0.3152423      1.064395  
1 1 1 12 1  -31 o 3.495436  0.5241347 13.86884       3.664159  13.86884       3.664159  0.000000       0.000000  3.495436  0.5241347 ?         ?         ?              ?         
1 1 1 12 1  -30 o 2.911445  0.6277040 10.24724       3.547468  10.24724       3.547468  0.000000       0.000000  2.911445  0.6277040 ?         ?         ?              ?         
1 1 1 12 1  -29 o 2.587389  0.8448555 8.966755       5.027870  8.966755       5.027870  0.000000       0.000000  2.587389  0.8448555 ?         ?         ?              ?         
1 1 1 12 1  -28 o 4.398034  0.6418947 22.15729       5.646149  22.15729       5.646149  0.000000       0.000000  4.398034  0.6418947 ?         ?         ?              ?         
1 1 1 12 1  -27 o 2.419338  0.5755779 7.187358       3.286185  7.310827       4.399869  7.031590       4.941957  2.441320  0.7898927 2.397357  0.8373944 0.4396319E-01  1.151156  
1 1 1 12 1  -26 o 1.540980  0.4842317 -0.3161025     3.003345  -1.619077      4.613803  0.6419836      3.956337  1.500781  0.6863174 1.581179  0.6832934 -0.8039808E-01 0.9684635 
1 1 1 12 1  -25 o 1.836702  0.4634511 2.913618       2.671505  -4.214974      4.737006  6.238371       3.235056  1.362346  0.6462519 2.311058  0.6644594 -0.9487121     0.9269023 
1 1 1 12 1  -24 o 3.530104  0.5106859 13.45219       3.605549  0.000000       0.000000  13.45219       3.605549  ?         ?         3.530104  0.5106859 ?              ?         
1 1 1 12 1  -23 f 1.886247  0.4549877 3.914661       2.033978  3.906117       2.622986  3.927548       3.221292  1.870463  0.6101967 1.902031  0.6750669 -0.3156781E-01 0.9099754 
1 1 1 12 1  -22 o 1.814830  0.4496728 2.686213       2.120941  0.5283079      2.677225  6.322997       3.475581  1.334632  0.5691309 2.295028  0.6963566 -0.9603961     0.8993456 
1 1 1 12 1  -21 o 4.551648  0.3983744 22.57252       3.367198  21.59033       4.047408  24.78053       6.068482  4.480381  0.4516812 4.622914  0.6563481 -0.1425328     0.7967489 
1 1 1 12 1  -20 o 5.261539  0.3125929 29.64368       2.931782  29.53221       3.451505  29.93251       5.555611  5.328576  0.3238675 5.194501  0.5347589 0.1340747      0.6251857 
1 1 1 12 1  -19 o 1.916884  0.5845894 4.238912       2.444894  4.238912       2.444894  0.000000       0.000000  1.916884  0.5845894 ?         ?         ?              ?         
1 1 1 12 1  -18 o 1.220431  0.5529751 -0.9793330     2.909203  -0.9793330     2.909203  0.000000       0.000000  1.220431  0.5529751 ?         ?         ?              ?         
1 1 1 12 1  -17 o 4.696876  0.4176205 23.31377       3.923023  23.31377       3.923023  0.000000       0.000000  4.696876  0.4176205 ?         ?         ?              ?         
1 1 1 12 1  -16 o 1.487754  0.6054706 1.400484       2.829700  1.400484       2.829700  0.000000       0.000000  1.487754  0.6054706 ?         ?         ?              ?         
1 1 1 12 1  -15 o 1.133877  0.5180259 -1.353563      2.620451  -1.353563      2.620451  0.000000       0.000000  1.133877  0.5180259 ?         ?         ?              ?         
1 1 1 12 1  -14 o 1.372133  0.5726001 0.7352007      2.616714  0.7352007      2.616714  0.000000       0.000000  1.372133  0.5726001 ?         ?         ?              ?         
1 1 1 12 1  -13 o 3.996683  0.4207494 16.58899       3.363204  16.58899       3.363204  0.000000       0.000000  3.996683  0.4207494 ?         ?         ?              ?         
1 1 1 12 1  -12 o 1.746963  0.6016176 3.074001       2.546475  3.074001       2.546475  0.000000       0.000000  1.746963  0.6016176 ?         ?         ?              ?         
1 1 1 12 1  -11 o 4.241354  0.3989635 18.50248       3.384291  18.50248       3.384291  0.000000       0.000000  4.241354  0.3989635 ?         ?         ?              ?         
1 1 1 12 1  -10 o 1.665178  0.5329031 2.873621       2.006793  2.873621       2.006793  0.000000       0.000000  1.665178  0.5329031 ?         ?         ?              ?         
1 1 1 12 1  -9  o 3.442293  0.3733311 12.11914       2.570230  12.11914       2.570230  0.000000       0.000000  3.442293  0.3733311 ?         ?         ?              ?         
1 1 1 12 1  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 1  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 1  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 1  -5  o 2.733397  0.3867515 7.641709       2.114291  7.641709       2.114291  0.000000       0.000000  2.733397  0.3867515 ?         ?         ?              ?         
1 1 1 12 1  -4  o 6.907104  0.3061668 48.38501       4.229453  48.38501       4.229453  0.000000       0.000000  6.907104  0.3061668 ?         ?         ?              ?         
1 1 1 12 1  -3  o 1.945356  0.4606582 4.054929       1.764603  4.054929       1.764603  0.000000       0.000000  1.945356  0.4606582 ?         ?         ?              ?         
1 1 1 12 1  -2  o 1.548142  0.4610890 2.511005       1.534272  2.511005       1.534272  0.000000       0.000000  1.548142  0.4610890 ?         ?         ?              ?         
1 1 1 12 1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 1  3   o 2.324125  0.7516759 5.820391       3.984716  0.000000       0.000000  5.820391       3.984716  ?         ?         2.324125  0.7516759 ?              ?         
1 1 1 12 1  4   o 4.311913  0.6583088 19.81221       5.677140  0.000000       0.000000  19.81221       5.677140  ?         ?         4.311913  0.6583088 ?              ?         
1 1 1 12 1  5   o 3.745566  0.4786083 15.05839       3.491420  12.79294       4.707255  17.82877       5.205477  3.392743  0.7162104 4.098388  0.6350639 -0.7056448     0.9572165 
1 1 1 12 1  6   o 1.957120  0.4763590 3.867173       2.263318  4.341203       2.983937  3.224990       3.473092  2.027333  0.6499249 1.886907  0.6966125 0.1404268      0.9527179 
1 1 1 12 1  7   o 3.155967  0.4599972 10.96043       2.756685  11.06842       3.551592  10.79676       4.372164  3.203485  0.5754852 3.108449  0.7177788 0.9503579E-01  0.9199944 
1 1 1 12 1  8   o 4.037326  0.3072233 16.80827       2.475636  16.51716       3.598454  17.06988       3.411203  3.999846  0.4498240 4.074805  0.4185726 -0.7495880E-01 0.6144466 
1 1 1 12 1  9   o 1.691732  0.4851044 1.521206       2.409578  2.511000       4.272851  1.059658       2.917785  1.889395  0.7526751 1.494070  0.6121973 0.3953251      0.9702089 
1 1 1 12 1  10  o 1.814293  0.4167445 2.459426       2.116562  -1.496835      3.007313  6.342647       2.979423  1.231575  0.5596617 2.397011  0.6176429 -1.165437      0.8334890 
1 1 1 12 1  11  o 1.728624  0.4858465 2.103475       2.420153  1.903635       4.164071  2.205414       2.974033  1.797068  0.7332712 1.660180  0.6375741 0.1368877      0.9716930 
1 1 1 12 1  12  o 3.479331  0.3345734 12.60469       2.325061  13.28560       3.396461  12.00421       3.189549  3.566607  0.4761474 3.392054  0.4701501 0.1745529      0.6691468 
1 1 1 12 1  13  o 0.9656064 0.3306017 -4.696454      1.993070  -6.805713      2.824687  -2.605199      2.812605  0.8474536 0.4218450 1.083759  0.5091528 -0.2363056     0.6612033 
1 1 1 12 1  14  o 2.309828  0.4786260 4.947141       3.062030  -2.255458      4.431566  11.52742       4.235794  1.447988  0.6660057 3.171667  0.6875812 -1.723679      0.9572521 
1 1 1 12 1  15  o 3.887969  0.2920549 15.70465       2.260297  17.98664       3.325215  13.74461       3.081737  4.154114  0.4002315 3.621825  0.4254398 0.5322893      0.5841098 
1 1 1 12 1  16  o 1.607189  0.4466766 2.080213       2.098298  2.378983       3.082478  1.822224       2.864392  1.662169  0.6461354 1.552208  0.6169190 0.1099614      0.8933532 
1 1 1 12 1  17  f 1.704221  0.4553245 2.786647       2.135949  2.224643       3.125736  3.278975       2.925565  1.634986  0.6461429 1.773456  0.6417016 -0.1384698     0.9106490 
1 1 1 12 1  18  o 2.185200  0.5285842 5.698421       2.700804  5.920759       3.260586  5.212423       4.820650  2.228051  0.6741267 2.142349  0.8143452 0.8570147E-01  1.057168  
1 1 1 12 1  19  o 2.939405  0.4004579 9.816970       2.262283  8.770571       3.052742  11.09166       3.369339  2.759406  0.5719377 3.119404  0.5606723 -0.3599975     0.8009158 
1 1 1 12 1  20  f 4.820739  0.3306754 24.30361       3.102081  21.57867       3.883997  29.10394       5.155081  4.487426  0.4327644 5.154052  0.5000998 -0.6666260     0.6613508 
1 1 1 12 1  21  o 3.318926  0.4410208 11.98903       2.802907  9.196197       3.515251  16.86411       4.644350  2.782041  0.6444288 3.855812  0.6022533 -1.073771      0.8820416 
1 1 1 12 1  22  o 1.413197  0.4583022 -1.782299      2.983248  -3.657636      4.440601  -0.2396610     4.027487  1.328764  0.6289822 1.497631  0.6667420 -0.1688675     0.9166043 
1 1 1 12 1  23  o 2.335526  0.5736722 6.504611       3.283358  7.589777       4.809293  5.557270       4.493515  2.475266  0.8271105 2.195786  0.7951648 0.2794800      1.147344  
1 1 1 12 1  24  f 2.927399  0.4779775 10.40640       2.834008  7.128466       4.352908  12.81815       3.733745  2.426109  0.7857384 3.428689  0.5444859 -1.002579      0.9559549 
1 1 1 12 1  25  o 2.893319  0.4901997 10.72344       3.058414  4.880070       4.919806  14.40399       3.904562  2.144579  0.8208815 3.642059  0.5360379 -1.497479      0.9803994 
1 1 1 12 1  26  o 1.831648  0.4459834 2.700929       1.504152  5.688208       3.969668  2.200134       1.625349  2.210582  0.7513865 1.452714  0.4806488 0.7578675      0.8919669 
1 1 1 12 1  27  o 3.037654  0.4123427 11.03356       2.411027  5.801388       3.497689  15.77050       3.328047  2.217398  0.7028958 3.857911  0.4313276 -1.640513      0.8246854 
1 1 1 12 1  28  o 1.194362  0.3588202 0.3265833      0.9276534 1.860515       3.002269  0.1646800      0.9753816 1.559710  0.6276021 0.8290138 0.3480279 0.7306963      0.7176405 
1 1 1 12 1  29  o 2.859543  0.2122924 8.631635       1.188401  6.981613       1.733500  10.09474       1.632362  2.584376  0.3353808 3.134710  0.2603690 -0.5503340     0.4245849 
1 1 1 12 1  30  o 1.683296  0.3151862 3.214091       1.077659  2.996143       1.605387  3.392854       1.453926  1.626277  0.4682230 1.740316  0.4220622 -0.1140393     0.6303723 
1 1 1 12 1  31  o 1.677896  0.2804072 3.605687       0.9695693 1.309893       1.767326  4.594154       1.159661  1.251320  0.4884669 2.104473  0.2755230 -0.8531533     0.5608144 
1 1 1 12 1  32  o 3.260632  0.2262117 11.18797       1.353678  11.13760       2.445897  11.21021       1.625292  3.222942  0.3794510 3.298323  0.2463816 -0.7538080E-01 0.4524234 
1 1 1 12 1  33  o 1.692900  0.4709025 2.750660       1.838451  2.641318       5.079458  2.767143       1.972160  1.812881  0.7787698 1.572919  0.5296360 0.2399625      0.9418050 
1 1 1 12 1  34  o 1.768016  0.4847199 2.614553       1.760135  5.151347       5.054843  2.264531       1.877643  2.072169  0.8208077 1.463863  0.5158375 0.6083062      0.9694398 
1 1 1 12 1  35  o 2.673824  0.3959427 7.285008       1.853885  11.24408       3.710981  5.968361       2.140066  3.056195  0.6281208 2.291452  0.4822311 0.7647429      0.7918855 
1 1 1 12 1  36  o 3.541402  0.2664057 13.64738       1.816989  12.16211       2.884287  14.62464       2.339592  3.343889  0.4312773 3.738915  0.3128704 -0.3950262     0.5328115 
1 1 1 12 1  37  o 6.927141  0.1562299 49.30134       2.106589  48.83375       3.379755  49.59840       2.693897  6.879769  0.2456300 6.974512  0.1931244 -0.9474277E-01 0.3124598 
1 1 1 12 1  38  o 1.340671  0.3606557 1.706022       1.507755  -3.942902      3.631346  2.882732       1.657370  1.110365  0.5368738 1.570978  0.4817225 -0.4606124     0.7213113 
1 1 1 12 1  39  o 3.128336  0.2102134 10.29694       1.302275  10.94940       2.008744  9.823900       1.710408  3.203131  0.3135595 3.053540  0.2800697 0.1495910      0.4204267 
1 1 1 12 1  40  o 3.306568  0.2210668 11.71140       1.458881  12.66994       2.082031  10.78682       2.044810  3.446831  0.3020210 3.166305  0.3229016 0.2805262      0.4421336 
1 1 1 12 1  41  o 3.660941  0.3105949 15.58516       1.924639  14.54106       3.792798  15.94726       2.233580  3.445983  0.5503216 3.875899  0.2881370 -0.4299159     0.6211898 
1 1 1 12 1  42  o 1.105859  0.3258859 0.7694770      1.197655  0.6117095      1.738467  0.9119917      1.652295  1.089561  0.4613943 1.122156  0.4603497 -0.3259444E-01 0.6517718 
1 1 1 12 1  43  o 2.595763  0.3905834 9.003381       1.790127  7.306180       3.446626  9.630353       2.094843  2.232691  0.6963527 2.958836  0.3539978 -0.7261450     0.7811668 
1 1 1 12 1  44  o 2.886125  0.3847775 12.09902       1.578502  7.917367       3.745522  13.00212       1.740628  2.256963  0.7286420 3.515287  0.2475798 -1.258323      0.7695551 
1 1 1 12 1  45  o 1.351073  0.3195187 2.196954       1.130551  0.5623276      1.876520  3.128351       1.416482  1.093126  0.4714873 1.609019  0.4313564 -0.5158927     0.6390373 
1 1 1 12 1  46  o 0.8834451 0.2842454 -0.4045183     1.086324  -0.5767129     1.712095  -0.2884778     1.405475  0.9073997 0.4161035 0.8594905 0.3873495 0.4790914E-01  0.5684907 
1 1 1 12 1  47  o 1.700006  0.2926501 3.871929       1.197303  0.7053385      1.960987  5.753996       1.511806  1.119421  0.4824075 2.280591  0.3314505 -1.161170      0.5853003 
1 1 1 12 1  48  o 1.494394  0.3833663 2.849249       1.334897  2.866494       3.004507  2.845007       1.490042  1.486681  0.6164019 1.502106  0.4559906 -0.1542449E-01 0.7667325 
1 1 1 12 1  49  o 1.042665  0.3212774 0.4774453      1.218339  1.252240       2.003374  0.2272125E-01  1.534767  1.169783  0.4953302 0.9155484 0.4092977 0.2542341      0.6425547 
1 1 1 12 1  50  o 1.072187  0.3278286 0.8203695      1.248883  1.343415       2.050556  0.5119476      1.574616  1.164582  0.4973880 0.9797910 0.4271903 0.1847912      0.6556572 
1 1 1 12 1  51  o 0.9509552 0.3266665 -0.8751792     1.326452  -0.4836645     3.516058  -0.9401465     1.432284  1.141690  0.5458262 0.7602206 0.3590511 0.3814691      0.6533329 
1 1 1 12 2  -49 o 1.707887  0.5273237 5.614269       2.856413  4.091205       3.180637  11.96306       6.493824  1.529654  0.6342148 1.886120  0.8426462 -0.3564662     1.054647  
1 1 1 12 2  -48 o 1.218285  0.4151562 -0.4303963     2.742540  -0.1718719     3.164072  -1.211372      5.499389  1.149878  0.5401556 1.286693  0.6305954 -0.1368154     0.8303124 
1 1 1 12 2  -47 o 1.354903  0.5975646 1.799033       3.161615  1.799033       3.161615  0.000000       0.000000  1.354903  0.5975646 ?         ?         ?              ?         
1 1 1 12 2  -46 f 1.875367  0.6720301 5.532743       3.199691  5.532743       3.199691  0.000000       0.000000  1.875367  0.6720301 ?         ?         ?              ?         
1 1 1 12 2  -45 o 4.188601  0.4368943 20.72377       3.659952  20.72377       3.659952  0.000000       0.000000  4.188601  0.4368943 ?         ?         ?              ?         
1 1 1 12 2  -44 o 1.595669  0.4506009 3.268582       2.565050  5.296385       2.914262  -3.704130      5.404016  1.901568  0.6438119 1.289769  0.6306115 0.6117986      0.9012018 
1 1 1 12 2  -43 o 1.647254  0.4709467 0.1433185      2.194421  -2.424914      2.462523  10.04878       4.836157  0.9323174 0.4486106 2.362191  0.8281980 -1.429874      0.9418935 
1 1 1 12 2  -42 o 1.113779  0.3807248 -2.090776      2.164519  -1.806560      2.457943  -3.072532      4.568241  0.9802676 0.4651547 1.247290  0.6028571 -0.2670224     0.7614496 
1 1 1 12 2  -41 o 1.303334  0.4149510 0.6480260      2.033714  1.153692       2.267125  -1.435359      4.601806  1.257466  0.5293861 1.349202  0.6391305 -0.9173620E-01 0.8299021 
1 1 1 12 2  -40 o 2.028179  0.5744931 5.783693       3.766243  1.608156       5.050556  11.01424       5.652709  1.592699  0.7243503 2.463658  0.8919001 -0.8709587     1.148986  
1 1 1 12 2  -39 o 1.498786  0.4398371 1.666398       2.372311  4.196675       3.222524  -1.327221      3.505180  1.774790  0.6678688 1.222782  0.5725189 0.5520080      0.8796741 
1 1 1 12 2  -38 o 1.739381  0.4803855 3.899430       2.424191  4.195993       3.327285  3.563894       3.539163  1.780158  0.6765798 1.698605  0.6821442 0.8155298E-01  0.9607710 
1 1 1 12 2  -37 o 1.861469  0.4690191 4.455379       2.304868  2.620135       3.256516  6.297537       3.262645  1.581991  0.6473209 2.140947  0.6788899 -0.5589558     0.9380383 
1 1 1 12 2  -36 o 2.885806  0.4899250 11.29268       2.782514  12.26396       3.580035  9.810686       4.422195  3.162876  0.5875761 2.608737  0.7841303 0.5541396      0.9798500 
1 1 1 12 2  -35 o 1.267514  0.4266187 -2.775495      2.755827  -2.301924      4.804570  -3.007692      3.364267  1.407075  0.6624317 1.127953  0.5377717 0.2791213      0.8532375 
1 1 1 12 2  -34 o 2.452950  0.5051677 6.927735       2.693384  12.03672       4.475303  4.026364       3.372538  3.047315  0.7413771 1.858584  0.6863948 1.188731       1.010335  
1 1 1 12 2  -33 o 4.382662  0.3261753 21.16699       2.815272  25.29196       4.007471  17.14766       3.955824  4.844575  0.4136039 3.920749  0.5044730 0.9238262      0.6523505 
1 1 1 12 2  -32 o 5.442616  0.2838860 31.58119       3.059601  38.01864       4.501827  26.05525       4.170951  5.977238  0.3765809 4.907995  0.4249139 1.069243       0.5677720 
1 1 1 12 2  -31 o 2.296443  0.4145547 6.837185       2.044809  3.688834       3.517264  8.444534       2.513150  1.818070  0.6945138 2.774816  0.4528499 -0.9567462     0.8291094 
1 1 1 12 2  -30 o 1.643773  0.4574157 2.683547       2.182434  3.021271       3.377068  2.441347       2.859866  1.707012  0.6725667 1.580533  0.6201375 0.1264789      0.9148314 
1 1 1 12 2  -29 o 4.960478  0.2991540 26.77080       2.965392  25.86866       4.092120  27.76841       4.303235  4.875905  0.4196267 5.045051  0.4264808 -0.1691461     0.5983080 
1 1 1 12 2  -28 o 3.353285  0.3096567 12.37544       2.050550  13.20742       2.764894  11.35846       3.056869  3.506275  0.3942780 3.200295  0.4775917 0.3059800      0.6193134 
1 1 1 12 2  -27 o 1.568033  0.4006903 2.087049       1.736190  0.2564719      2.327069  4.385362       2.607473  1.211314  0.5237491 1.924752  0.6065457 -0.7134384     0.8013805 
1 1 1 12 2  -26 o 1.339041  0.3910490 0.2647288      2.038246  2.678200       2.248002  -10.88759      4.832347  1.593602  0.5641142 1.084481  0.5417126 0.5091214      0.7820981 
1 1 1 12 2  -25 o 1.123825  0.3583207 -0.9189363     1.734734  -2.420900      2.741887  0.8355320E-01  2.240060  1.062286  0.5002057 1.185364  0.5131951 -0.1230779     0.7166414 
1 1 1 12 2  -24 o 2.574880  0.4698891 7.308677       2.304432  6.304626       2.775129  9.538736       4.135837  2.341087  0.5922570 2.808673  0.7296675 -0.4675868     0.9397781 
1 1 1 12 2  -23 o 1.472524  0.4194054 1.448338       1.904480  0.9852763      2.659858  1.935475       2.728124  1.399232  0.5800435 1.545816  0.6059315 -0.1465840     0.8388107 
1 1 1 12 2  -22 o 2.692161  0.3849212 8.193171       2.019357  9.704530       2.754729  6.437690       2.968884  3.022820  0.4556555 2.361503  0.6205121 0.6613169      0.7698423 
1 1 1 12 2  -21 o 5.245297  0.2677611 29.04915       2.767906  31.62357       3.732808  25.90475       4.125390  5.528987  0.3375671 4.961607  0.4157312 0.5673800      0.5355221 
1 1 1 12 2  -20 o 4.891879  0.3296863 24.74355       3.225570  24.74355       3.225570  0.000000       0.000000  4.891879  0.3296863 ?         ?         ?              ?         
1 1 1 12 2  -19 o 2.113364  0.5397306 5.069297       2.289389  5.069297       2.289389  0.000000       0.000000  2.113364  0.5397306 ?         ?         ?              ?         
1 1 1 12 2  -18 f 1.275348  0.3746414 0.1903833      1.695509  -1.713032      2.382826  2.142447       2.413084  1.028135  0.4782764 1.522561  0.5767810 -0.4944258     0.7492828 
1 1 1 12 2  -17 o 5.976858  0.2393874 37.22352       2.860327  38.46316       4.117488  36.06737       3.976426  6.072599  0.3390219 5.881116  0.3380673 0.1914830      0.4787748 
1 1 1 12 2  -16 o 2.019825  0.4043236 4.740300       1.708280  4.932559       2.406916  4.545152       2.424929  2.061122  0.5664039 1.978527  0.5771455 0.8259475E-01  0.8086472 
1 1 1 12 2  -15 o 2.974675  0.4434635 9.503600       2.638320  9.503600       2.638320  0.000000       0.000000  2.974675  0.4434635 ?         ?         ?              ?         
1 1 1 12 2  -14 o 0.6460040 0.3221777 -4.194960      1.680487  -4.194960      1.680487  0.000000       0.000000  0.6460040 0.3221777 ?         ?         ?              ?         
1 1 1 12 2  -13 o 4.173764  0.3774877 18.26735       3.151089  18.26735       3.151089  0.000000       0.000000  4.173764  0.3774877 ?         ?         ?              ?         
1 1 1 12 2  -12 o 5.376621  0.2396673 30.05550       2.570909  28.35764       3.686779  31.66261       3.586907  5.220196  0.3531265 5.533046  0.3241349 -0.3128495     0.4793347 
1 1 1 12 2  -11 o 2.816891  0.3050499 8.407304       1.712640  8.763030       2.363292  8.013869       2.485396  2.887388  0.4092439 2.746395  0.4524833 0.1409924      0.6100998 
1 1 1 12 2  -10 o 0.9600269 0.3043193 -0.6004368     1.205440  -0.6868522     1.782314  -0.5275822     1.636503  0.9725078 0.4374345 0.9475461 0.4231927 0.2496171E-01  0.6086386 
1 1 1 12 2  -9  o 2.438771  0.3676116 6.457579       1.718899  7.397089       2.688916  5.808349       2.235250  2.581919  0.5381671 2.295622  0.5009283 0.2862968      0.7352231 
1 1 1 12 2  -8  o 3.819213  0.3520045 15.04564       2.688761  0.000000       0.000000  15.04564       2.688761  ?         ?         3.819213  0.3520045 ?              ?         
1 1 1 12 2  -7  o 3.450032  0.3678169 12.28597       2.537961  0.000000       0.000000  12.28597       2.537961  ?         ?         3.450032  0.3678169 ?              ?         
1 1 1 12 2  -6  o 1.847118  0.4822482 3.722860       1.800727  0.000000       0.000000  3.722860       1.800727  ?         ?         1.847118  0.4822482 ?              ?         
1 1 1 12 2  -5  o 2.836304  0.3805055 8.299429       2.158458  0.000000       0.000000  8.299429       2.158458  ?         ?         2.836304  0.3805055 ?              ?         
1 1 1 12 2  -4  o 6.267557  0.2179392 40.06030       2.731516  40.73006       3.902315  39.41691       3.824748  6.318673  0.3087923 6.216441  0.3076316 0.1022315      0.4358783 
1 1 1 12 2  -3  f 3.393517  0.2445882 11.75953       1.655250  13.08151       2.411013  10.58091       2.276527  3.575352  0.3371714 3.211682  0.3544135 0.3636706      0.4891764 
1 1 1 12 2  -2  o 2.415773  0.2934241 6.393306       1.331198  4.357533       1.948634  8.174743       1.822850  2.001671  0.4905712 2.829875  0.3220725 -0.8282042     0.5868482 
1 1 1 12 2  -1  o 5.474879  0.3034132 30.51981       3.322301  0.000000       0.000000  30.51981       3.322301  ?         ?         5.474879  0.3034132 ?              ?         
1 1 1 12 2  0   o 4.005951  0.3112872 16.35366       2.494003  0.000000       0.000000  16.35366       2.494003  ?         ?         4.005951  0.3112872 ?              ?         
1 1 1 12 2  1   o 2.821764  0.3237125 8.127301       1.826881  0.000000       0.000000  8.127301       1.826881  ?         ?         2.821764  0.3237125 ?              ?         
1 1 1 12 2  2   f 1.979972  0.3208906 4.001225       1.270709  0.000000       0.000000  4.001225       1.270709  ?         ?         1.979972  0.3208906 ?              ?         
1 1 1 12 2  3   o 1.806582  0.3991467 3.493885       1.403743  0.000000       0.000000  3.493885       1.403743  ?         ?         1.806582  0.3991467 ?              ?         
1 1 1 12 2  4   o 4.047407  0.4429114 18.38314       3.359465  13.16072       4.823410  23.30331       4.681757  3.388920  0.7329666 4.705894  0.4974355 -1.316973      0.8858229 
1 1 1 12 2  5   o 3.793170  0.4468382 15.89717       3.288841  14.18587       4.713591  17.52068       4.591074  3.540617  0.6904466 4.045723  0.5673985 -0.5051057     0.8936765 
1 1 1 12 2  6   o 2.149466  0.8031082 4.667547       4.643545  4.667547       4.643545  0.000000       0.000000  2.149466  0.8031082 ?         ?         ?              ?         
1 1 1 12 2  7   o 1.353769  0.4275445 -1.159074      2.300490  -2.246394      2.908402  0.6581639      3.759948  1.132137  0.5272368 1.575400  0.6732003 -0.4432634     0.8550891 
1 1 1 12 2  8   o 3.251619  0.4949399 12.21672       3.124618  13.15226       4.464836  11.31874       4.374309  3.386861  0.6827193 3.116376  0.7167679 0.2704849      0.9898797 
1 1 1 12 2  9   o 3.443235  0.4332502 12.97001       2.902626  11.32912       3.830077  15.18404       4.448959  3.162319  0.6277273 3.724151  0.5973118 -0.5618322     0.8665004 
1 1 1 12 2  10  o 1.315567  0.4213884 -1.091348      2.354848  -3.073941      4.045680  -0.7546625E-01 2.895985  1.308334  0.6133719 1.322801  0.5779687 -0.1446736E-01 0.8427769 
1 1 1 12 2  11  o 3.237790  0.4814929 12.48498       2.769705  12.94649       3.260970  11.28999       5.247346  3.483584  0.4680481 2.991996  0.8415893 0.4915884      0.9629858 
1 1 1 12 2  12  o 3.884837  0.3168699 16.07206       2.460980  15.82901       3.423043  16.33209       3.540636  3.856755  0.4437725 3.912920  0.4524290 -0.5616498E-01 0.6337397 
1 1 1 12 2  13  o 1.815877  0.4900693 3.292303       2.506230  1.598045       4.247055  4.197517       3.104372  1.700375  0.7206699 1.931378  0.6643090 -0.2310026     0.9801386 
1 1 1 12 2  14  o 1.902306  0.4728988 4.001055       2.257215  4.951797       3.218671  3.080977       3.166342  2.054444  0.6762221 1.750169  0.6612540 0.3042753      0.9457977 
1 1 1 12 2  15  o 2.349354  0.4098531 6.206913       2.341427  1.064613       3.330222  11.23385       3.292654  1.502803  0.6376148 3.195905  0.5151364 -1.693102      0.8197061 
1 1 1 12 2  16  o 6.284194  0.2854165 41.46027       3.422407  40.31955       4.229634  43.62333       5.824356  6.213708  0.3403470 6.354680  0.4582729 -0.1409717     0.5708329 
1 1 1 12 2  17  o 1.591842  0.4747773 1.455620       2.534250  1.535320       3.218610  1.325606       4.110868  1.541918  0.6385368 1.641766  0.7027978 -0.9984839E-01 0.9495546 
1 1 1 12 2  18  o 1.483711  0.4370754 0.6026891      2.397472  2.999261       2.967261  -3.903766      4.068910  1.722509  0.6423022 1.244912  0.5929483 0.4775968      0.8741509 
1 1 1 12 2  19  o 2.233691  0.5380047 5.711728       3.033247  3.087077       4.284833  8.348238       4.294502  1.869680  0.7506694 2.597703  0.7709032 -0.7280228     1.076009  
1 1 1 12 2  20  o 6.364052  0.2796544 41.23993       3.445119  37.81805       4.289831  47.45586       5.781777  6.031578  0.3556143 6.696526  0.4316998 -0.6649480     0.5593087 
1 1 1 12 2  21  o 2.176945  0.4782796 3.846341       2.534185  0.4187971      3.130232  10.36599       4.317150  1.418286  0.6103495 2.935603  0.7365318 -1.517317      0.9565592 
1 1 1 12 2  22  o 1.245337  0.3769097 0.6979193      1.403486  -4.082956      4.144074  1.317329       1.491635  1.261872  0.6002922 1.228802  0.4559528 0.3306973E-01  0.7538194 
1 1 1 12 2  23  o 1.525629  0.4424051 2.527052       1.428622  0.000000       0.000000  2.527052       1.428622  ?         ?         1.525629  0.4424051 ?              ?         
1 1 1 12 2  24  o 3.777395  0.4241658 16.79537       2.030221  14.86956       5.473579  17.10258       2.186166  3.465339  0.8051215 4.089451  0.2672933 -0.6241117     0.8483315 
1 1 1 12 2  25  o 4.945159  0.3187850 24.91001       2.304986  28.02633       5.848179  24.33687       2.508004  5.011621  0.5834619 4.878697  0.2570363 0.1329241      0.6375700 
1 1 1 12 2  26  o 1.463409  0.4354411 1.067732       2.176070  1.641173       3.101884  0.5120265      3.053541  1.534392  0.6302559 1.392425  0.6010104 0.1419675      0.8708823 
1 1 1 12 2  27  o 1.545793  0.3158289 2.650474       1.085294  3.663638       1.512148  1.574134       1.558581  1.811749  0.4247065 1.279837  0.4675637 0.5319114      0.6316577 
1 1 1 12 2  28  o 1.986857  0.4551230 4.532887       1.738083  4.866197       4.350487  4.469583       1.895966  2.002749  0.7706433 1.970965  0.4844138 0.3178453E-01  0.9102460 
1 1 1 12 2  29  o 5.049533  0.1968609 26.58294       1.967979  25.72428       2.971585  27.25377       2.626532  4.961849  0.2994433 5.137218  0.2556376 -0.1753688     0.3937218 
1 1 1 12 2  30  o 1.678044  0.4329715 2.987250       1.696161  2.857876       1.937659  3.411386       3.508377  1.587565  0.5247768 1.768522  0.6888153 -0.1809572     0.8659430 
1 1 1 12 2  31  o 3.227203  0.5713406 14.21126       3.756806  11.06203       5.370194  17.22963       5.257451  2.782813  0.8694254 3.671593  0.7414985 -0.8887801     1.142681  
1 1 1 12 2  32  o 4.942820  0.3519239 28.00005       2.698323  25.42539       5.945748  28.66786       3.028111  4.629103  0.6422139 5.256537  0.2880328 -0.6274347     0.7038477 
1 1 1 12 2  33  o 1.422761  0.6113350 0.8276320      3.131484  0.8276320      3.131484  0.000000       0.000000  1.422761  0.6113350 ?         ?         ?              ?         
1 1 1 12 2  34  o 1.499581  0.3843664 2.228210       1.183372  2.015646       3.243364  2.260852       1.270990  1.572167  0.6449686 1.426994  0.4182888 0.1451733      0.7687328 
1 1 1 12 2  35  o 4.416070  0.4024443 22.48906       3.172421  23.46268       5.968902  22.10575       3.745198  4.331556  0.6890020 4.500584  0.4160791 -0.1690278     0.8048885 
1 1 1 12 2  36  o 5.148936  0.2567079 28.62702       2.471016  28.66520       3.016524  28.54915       4.308173  5.223990  0.2887184 5.073883  0.4245440 0.1501079      0.5134159 
1 1 1 12 2  37  o 2.194754  0.3459669 5.737804       1.477749  5.990928       2.161632  5.515715       2.024780  2.236304  0.4962685 2.153204  0.4821722 0.8310056E-01  0.6919339 
1 1 1 12 2  38  o 1.503883  0.3669994 2.500473       1.399039  3.911824       2.076836  1.327923       1.892999  1.767919  0.5387115 1.239848  0.4985420 0.5280715      0.7339988 
1 1 1 12 2  39  o 1.571586  0.3431075 2.920256       1.117059  2.996342       2.120987  2.891050       1.314078  1.567961  0.5485411 1.575211  0.4123029 -0.7250190E-02 0.6862150 
1 1 1 12 2  40  o 2.893840  0.2617806 9.069024       1.478695  10.05621       2.407344  8.470892       1.873861  2.993512  0.4020936 2.794168  0.3353164 0.1993434      0.5235612 
1 1 1 12 2  41  o 1.723773  0.4326695 3.549285       1.569473  4.506416       3.869960  3.360875       1.717013  1.792746  0.7156383 1.654799  0.4864909 0.1379465      0.8653390 
1 1 1 12 2  42  o 1.605661  0.4095148 3.092832       1.456149  3.521266       3.436030  2.999042       1.607653  1.647142  0.6683723 1.564181  0.4733792 0.8296096E-01  0.8190295 
1 1 1 12 2  43  o 1.202222  0.3344231 1.198949       1.121617  2.283681       1.975385  0.6828542      1.362559  1.394795  0.5232858 1.009649  0.4165660 0.3851458      0.6688462 
1 1 1 12 2  44  o 2.272165  0.3963128 7.301641       1.662232  5.813417       3.582209  7.710012       1.876484  1.917710  0.7075732 2.626620  0.3572052 -0.7089100     0.7926256 
1 1 1 12 2  45  o 1.991353  0.3549019 5.157267       1.454544  3.746077       2.092213  6.477386       2.023576  1.676560  0.5448771 2.306146  0.4548959 -0.6295868     0.7098037 
1 1 1 12 2  46  o 1.184866  0.2966871 1.452029       1.086336  -1.413719      1.983902  2.679266       1.298271  0.8869364 0.4200054 1.482796  0.4191520 -0.5958592     0.5933741 
1 1 1 12 2  47  o 1.248741  0.3611665 1.419298       1.477782  0.2797239      1.998859  2.793030       2.194633  1.051752  0.4688655 1.445730  0.5494817 -0.3939779     0.7223330 
1 1 1 12 2  48  o 3.227176  0.2272079 11.18455       1.416666  14.39563       2.416101  9.502197       1.748836  3.536630  0.3415823 2.917721  0.2996920 0.6189091      0.4544159 
1 1 1 12 2  49  o 1.051749  0.3373499 0.2760399      1.539702  -0.3162359     2.114337  0.9447404      2.246612  0.9756179 0.4527251 1.127881  0.5002598 -0.1522632     0.6746998 
1 1 1 12 3  -47 o 1.048671  0.3492500 -0.5563999     1.903265  0.4786593E-01  2.597022  -1.257500      2.797380  1.084008  0.5025711 1.013333  0.4851026 0.7067478E-01  0.6985000 
1 1 1 12 3  -46 o 1.084346  0.3598383 -0.5857063     1.921646  0.3992645      3.050524  -1.233710      2.474295  1.189318  0.5490245 0.9793740 0.4653026 0.2099436      0.7196766 
1 1 1 12 3  -45 o 2.451492  0.3771758 7.969520       1.805792  9.829144       2.644443  6.344730       2.471838  2.774536  0.4946966 2.128448  0.5694924 0.6460872      0.7543516 
1 1 1 12 3  -44 o 1.763715  0.4295349 4.416853       1.859655  5.535963       2.723959  3.439925       2.545047  1.944944  0.6206994 1.582485  0.5939136 0.3624588      0.8590699 
1 1 1 12 3  -43 o 1.442685  0.3442698 1.270065       1.694716  -4.042951      2.544820  5.504002       2.271740  0.8496101 0.4188496 2.035760  0.5464904 -1.186150      0.6885396 
1 1 1 12 3  -42 o 1.589292  0.4563578 2.573071       2.333702  0.3183708      3.002857  6.011752       3.708396  1.242251  0.5624282 1.936333  0.7188354 -0.6940824     0.9127156 
1 1 1 12 3  -41 o 2.389846  0.3874736 8.948535       2.182307  12.29242       2.667691  2.183733       3.794351  3.275339  0.4072389 1.504354  0.6593176 1.770986       0.7749472 
1 1 1 12 3  -40 o 1.835487  0.5018147 4.980832       2.628500  5.606094       3.727407  4.362332       3.707195  1.917176  0.7189028 1.753799  0.7003217 0.1633765      1.003629  
1 1 1 12 3  -39 o 1.416030  0.4696639 -1.513393      3.080350  3.551985       5.420204  -3.929833      3.743671  1.733434  0.7724693 1.098626  0.5344415 0.6348081      0.9393278 
1 1 1 12 3  -38 o 1.781404  0.4760115 3.938921       2.972031  -4.941032      5.668825  7.304912       3.490150  1.317139  0.6443914 2.245669  0.7007906 -0.9285300     0.9520230 
1 1 1 12 3  -37 o 2.238637  0.5829766 8.318185       3.514347  6.629902       5.087949  9.858555       4.859961  2.033611  0.8174659 2.443662  0.8313823 -0.4100509     1.165953  
1 1 1 12 3  -36 o 2.663438  0.5754336 8.986589       2.975731  0.000000       0.000000  8.986589       2.975731  ?         ?         2.663438  0.5754336 ?              ?         
1 1 1 12 3  -35 o 3.174599  0.3918649 11.15055       2.488028  0.000000       0.000000  11.15055       2.488028  ?         ?         3.174599  0.3918649 ?              ?         
1 1 1 12 3  -34 o 1.258946  0.4134952 -0.6666126     2.052722  -0.3587736     4.480467  -0.7483942     2.309347  1.452887  0.6687815 1.065005  0.4864611 0.3878818      0.8269904 
1 1 1 12 3  -33 o 1.824508  0.4469532 4.080115       1.938162  3.671646       3.474434  4.264645       2.335271  1.777603  0.6873804 1.871413  0.5714691 -0.9381020E-01 0.8939064 
1 1 1 12 3  -32 o 1.608198  0.4227721 2.790251       2.006142  -3.105839      4.615781  4.163416       2.227535  1.344384  0.6377887 1.872012  0.5551311 -0.5276282     0.8455442 
1 1 1 12 3  -31 f 1.776733  0.4638989 3.565691       2.164439  2.746397       3.685532  3.997032       2.674181  1.712326  0.6931245 1.841140  0.6167554 -0.1288134     0.9277978 
1 1 1 12 3  -30 o 2.071177  0.4464872 5.177821       1.938704  5.079739       3.508741  5.220924       2.326009  2.033991  0.7058706 2.108363  0.5469459 -0.7437205E-01 0.8929743 
1 1 1 12 3  -29 o 1.660582  0.3362170 2.325824       1.585484  -1.742536      2.264336  6.238978       2.220725  0.9824396 0.4600416 2.338724  0.4904378 -1.356284      0.6724340 
1 1 1 12 3  -28 o 5.940710  0.1900948 36.49712       2.258134  35.65859       3.156913  37.37567       3.231355  5.870844  0.2688636 6.010575  0.2688058 -0.1397314     0.3801897 
1 1 1 12 3  -27 f 3.637043  0.2530130 14.21173       1.818664  15.75338       2.496755  12.46920       2.654438  3.869759  0.3225983 3.404327  0.3898624 0.4654326      0.5060261 
1 1 1 12 3  -26 o 1.229712  0.3732490 0.4802039      1.640781  0.3614138      2.214808  0.6247007      2.442728  1.189935  0.5127369 1.269489  0.5425496 -0.7955360E-01 0.7464979 
1 1 1 12 3  -25 o 1.547502  0.3969067 2.562139       1.630983  1.342998       2.669107  3.288623       2.060403  1.406576  0.5819020 1.688429  0.5399351 -0.2818530     0.7938135 
1 1 1 12 3  -24 o 1.732373  0.4488877 3.195789       2.049691  4.234701       3.028052  2.317200       2.784625  1.894526  0.6558373 1.570221  0.6130890 0.3243048      0.8977754 
1 1 1 12 3  -23 o 1.377077  0.3820791 1.121813       1.557114  2.884711       2.499490  0.3709908E-02  1.990575  1.648675  0.5936288 1.105480  0.4811887 0.5431951      0.7641581 
1 1 1 12 3  -22 o 1.501661  0.4041101 1.486918       1.764128  3.754379       2.736315  -0.1259355     2.307776  1.831508  0.6238281 1.171813  0.5138661 0.6596950      0.8082201 
1 1 1 12 3  -21 o 2.339352  0.4098762 6.173194       1.910760  5.016889       2.544147  7.669353       2.893975  2.088441  0.5855018 2.590263  0.5737435 -0.5018225     0.8197523 
1 1 1 12 3  -20 o 1.487482  0.4690542 -0.6616892     2.219063  2.378484       5.104129  -1.370257      2.464127  1.889188  0.7947751 1.085776  0.4983772 0.8034121      0.9381084 
1 1 1 12 3  -19 o 4.839383  0.2485038 24.39271       2.378598  25.03670       3.166741  23.55904       3.603023  4.927263  0.3213489 4.751503  0.3791456 0.1757598      0.4970075 
1 1 1 12 3  -18 o 1.661758  0.3735200 2.368229       1.708441  -0.8940117     2.460025  5.407445       2.374447  1.133547  0.5115115 2.189968  0.5444489 -1.056421      0.7470399 
1 1 1 12 3  -17 o 3.722553  0.2987485 14.88455       2.164507  11.39681       3.113788  18.14572       3.010952  3.266127  0.4766789 4.178978  0.3602499 -0.9128509     0.5974970 
1 1 1 12 3  -16 o 3.954930  0.2766780 16.35427       2.186085  17.45231       3.151496  15.33593       3.034977  4.085209  0.3857203 3.824651  0.3967653 0.2605581      0.5533560 
1 1 1 12 3  -15 o 3.923934  0.2872301 16.15017       2.246651  14.43165       3.092778  18.07014       3.269031  3.697782  0.4181937 4.150085  0.3938510 -0.4523034     0.5744603 
1 1 1 12 3  -14 o 2.127053  0.5569856 5.163552       2.397473  5.163552       2.397473  0.000000       0.000000  2.127053  0.5569856 ?         ?         ?              ?         
1 1 1 12 3  -13 o 1.417851  0.5581044 1.580089       2.323343  1.580089       2.323343  0.000000       0.000000  1.417851  0.5581044 ?         ?         ?              ?         
1 1 1 12 3  -12 o 3.274209  0.4551963 11.52707       2.980816  11.52707       2.980816  0.000000       0.000000  3.274209  0.4551963 ?         ?         ?              ?         
1 1 1 12 3  -11 o 5.318399  0.3778587 29.80419       4.019207  29.80419       4.019207  0.000000       0.000000  5.318399  0.3778587 ?         ?         ?              ?         
1 1 1 12 3  -10 o 1.080170  0.3390192 -0.3903026     1.462991  -0.6535314     2.037287  -0.1100315     2.102202  1.039001  0.4674790 1.121340  0.4911207 -0.8233953E-01 0.6780384 
1 1 1 12 3  -9  o 5.173629  0.2455334 28.03295       2.534522  30.19918       3.586730  25.87245       3.581985  5.382548  0.3331814 4.964709  0.3607447 0.4178386      0.4910668 
1 1 1 12 3  -8  o 2.836528  0.2955520 8.602935       1.670544  8.066585       2.408920  9.099852       2.318676  2.741906  0.4392784 2.931150  0.3955231 -0.1892447     0.5911041 
1 1 1 12 3  -7  o 3.487246  0.3622271 12.75631       2.526350  0.000000       0.000000  12.75631       2.526350  ?         ?         3.487246  0.3622271 ?              ?         
1 1 1 12 3  -6  o 1.846008  0.5121933 3.857070       1.957546  0.000000       0.000000  3.857070       1.957546  ?         ?         1.846008  0.5121933 ?              ?         
1 1 1 12 3  -5  o 1.390130  0.4968266 1.904755       1.747699  0.000000       0.000000  1.904755       1.747699  ?         ?         1.390130  0.4968266 ?              ?         
1 1 1 12 3  -4  o 1.870128  0.4855357 3.923599       1.832040  0.000000       0.000000  3.923599       1.832040  ?         ?         1.870128  0.4855357 ?              ?         
1 1 1 12 3  -3  o 5.450128  0.3472036 30.94397       3.784608  30.94397       3.784608  0.000000       0.000000  5.450128  0.3472036 ?         ?         ?              ?         
1 1 1 12 3  -2  o 1.956068  0.3438401 4.302258       1.337522  4.039998       1.995636  4.516142       1.802203  1.893177  0.5138893 2.018959  0.4569703 -0.1257813     0.6876802 
1 1 1 12 3  -1  o 3.391133  0.2529775 12.20916       1.678721  9.756610       2.432667  14.43886       2.319513  3.042606  0.3997671 3.739660  0.3101236 -0.6970541     0.5059549 
1 1 1 12 3  0   o 3.265859  0.2887462 10.96492       1.886009  0.000000       0.000000  10.96492       1.886009  ?         ?         3.265859  0.2887462 ?              ?         
1 1 1 12 3  1   o 2.779965  0.3339828 8.019049       1.856921  0.000000       0.000000  8.019049       1.856921  ?         ?         2.779965  0.3339828 ?              ?         
1 1 1 12 3  2   o 1.808024  0.4227189 3.593111       1.501213  0.000000       0.000000  3.593111       1.501213  ?         ?         1.808024  0.4227189 ?              ?         
1 1 1 12 3  3   o 2.584937  0.3482346 6.962513       1.800329  0.000000       0.000000  6.962513       1.800329  ?         ?         2.584937  0.3482346 ?              ?         
1 1 1 12 3  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 3  5   o 2.838401  0.3234988 8.356915       1.836439  0.000000       0.000000  8.356915       1.836439  ?         ?         2.838401  0.3234988 ?              ?         
1 1 1 12 3  6   o 0.9683734 0.4853992 -10.20694      4.037902  -10.20694      4.037902  0.000000       0.000000  0.9683734 0.4853992 ?         ?         ?              ?         
1 1 1 12 3  7   o 4.387057  0.6210611 22.01651       5.449261  22.01651       5.449261  0.000000       0.000000  4.387057  0.6210611 ?         ?         ?              ?         
1 1 1 12 3  8   o 2.771261  0.8234966 10.03723       4.898055  10.03723       4.898055  0.000000       0.000000  2.771261  0.8234966 ?         ?         ?              ?         
1 1 1 12 3  9   o 2.651936  0.5710146 9.072795       3.264882  9.397219       5.139946  8.853363       4.227208  2.659080  0.8530548 2.644792  0.7592946 0.1428723E-01  1.142029  
1 1 1 12 3  10  o 1.582594  0.4505253 1.126038       2.502226  4.165385       3.280460  -3.102530      3.869380  1.916486  0.6811270 1.248703  0.5898796 0.6677830      0.9010505 
1 1 1 12 3  11  o 5.152103  0.3455921 29.66103       3.435873  33.27213       4.527902  24.75918       5.275425  5.598618  0.4043767 4.705588  0.5605490 0.8930302      0.6911843 
1 1 1 12 3  12  o 3.687397  0.3648866 14.89995       2.680133  14.78046       3.630275  15.04309       3.973499  3.685655  0.4924870 3.689140  0.5385400 -0.3484964E-02 0.7297731 
1 1 1 12 3  13  o 3.968220  0.4345641 17.77655       3.445164  18.92385       4.963475  16.70993       4.785779  4.098270  0.6055573 3.838169  0.6234455 0.2601013      0.8691283 
1 1 1 12 3  14  f 1.630111  0.4436183 0.4834467      2.605755  5.355400       3.434472  -6.125169      4.000034  2.137985  0.6982726 1.122237  0.5473610 1.015748       0.8872366 
1 1 1 12 3  15  o 1.352590  0.4337851 -1.066194      2.485144  -1.010692      3.188000  -1.152160      3.967573  1.283983  0.5805786 1.421197  0.6446756 -0.1372136     0.8675702 
1 1 1 12 3  16  o 2.088331  0.4886934 2.804971       2.688977  -1.059184      3.326688  10.08816       4.567153  1.310323  0.5927277 2.866338  0.7771480 -1.556015      0.9773869 
1 1 1 12 3  17  o 1.693957  0.6650164 2.440933       3.290524  2.440933       3.290524  0.000000       0.000000  1.693957  0.6650164 ?         ?         ?              ?         
1 1 1 12 3  18  o 1.092233  0.3562406 -1.065193      1.300221  0.1165359      3.225174  -1.294531      1.420797  1.404633  0.6119295 0.7798323 0.3649271 0.6248006      0.7124813 
1 1 1 12 3  19  f 2.252583  0.3872448 6.524724       1.651920  3.175052       3.479080  7.499719       1.876999  1.815716  0.6914216 2.689450  0.3489560 -0.8737341     0.7744896 
1 1 1 12 3  20  o 1.893752  0.4708767 3.568125       2.389168  1.066365       3.421258  5.949421       3.337872  1.537894  0.6490353 2.249610  0.6823874 -0.7117164     0.9417533 
1 1 1 12 3  21  o 1.547223  0.4773608 0.2883814      2.283174  2.438876       5.026659  -0.2706119     2.562793  1.875318  0.7888187 1.219127  0.5378276 0.6561908      0.9547216 
1 1 1 12 3  22  o 1.508020  0.3412469 2.156721       1.259544  3.934828       1.889859  0.7357060      1.689467  1.867884  0.4971237 1.148155  0.4676173 0.7197294      0.6824939 
1 1 1 12 3  23  o 3.319108  0.3346496 12.57887       2.052174  9.203206       3.068763  15.30970       2.760134  2.824173  0.5630580 3.814044  0.3618383 -0.9898701     0.6692991 
1 1 1 12 3  24  o 5.615426  0.3155001 34.45244       3.360575  33.78120       5.666797  34.81656       4.173689  5.496651  0.5154772 5.734200  0.3639295 -0.2375493     0.6310003 
1 1 1 12 3  25  o 2.494874  0.4533235 7.925020       1.939218  6.661794       4.829515  8.167840       2.117411  2.227599  0.8216429 2.762149  0.3832906 -0.5345500     0.9066470 
1 1 1 12 3  26  o 1.536371  0.4779637 0.9179195      2.751294  0.6221902      4.666486  1.075493       3.406308  1.595781  0.7135248 1.476962  0.6361443 0.1188189      0.9559274 
1 1 1 12 3  27  o 1.664138  0.4930960 2.089368       2.063438  1.867747       2.219519  3.500930       5.601491  1.417563  0.5490493 1.910712  0.8192188 -0.4931495     0.9861919 
1 1 1 12 3  28  o 2.122858  0.3493968 5.286897       1.447889  4.594868       2.245128  5.779645       1.894486  1.970298  0.5491864 2.275418  0.4320957 -0.3051207     0.6987935 
1 1 1 12 3  29  o 2.237096  0.4801107 6.359066       2.408899  7.669764       3.224713  4.704202       3.623436  2.499220  0.6418052 1.974973  0.7142206 0.5242469      0.9602214 
1 1 1 12 3  30  o 2.009945  0.4197814 5.212531       1.856695  2.610375       3.650113  6.120838       2.156533  1.696954  0.6887764 2.322935  0.4800551 -0.6259810     0.8395629 
1 1 1 12 3  31  o 3.827598  0.5269903 16.52954       4.034214  16.52954       4.034214  0.000000       0.000000  3.827598  0.5269903 ?         ?         ?              ?         
1 1 1 12 3  32  o 2.055107  0.4390034 5.260800       1.858570  4.532127       3.725059  5.502318       2.144574  1.932921  0.7198783 2.177293  0.5026643 -0.2443724     0.8780069 
1 1 1 12 3  33  o 2.232083  0.4308931 5.206668       1.858717  9.519692       3.556943  3.586495       2.180051  2.730730  0.6588563 1.733437  0.5555031 0.9972924      0.8617861 
1 1 1 12 3  34  o 1.314103  0.3978490 0.2465107      1.538155  3.209018       3.403005  -0.5141433     1.724354  1.683808  0.6714140 0.9443967 0.4270114 0.7394117      0.7956980 
1 1 1 12 3  35  o 2.826139  0.4095834 10.03904       1.963659  10.14537       2.261326  9.713011       3.959597  3.042933  0.3715702 2.609346  0.7300479 0.4335871      0.8191668 
1 1 1 12 3  36  o 4.125780  0.2104474 18.05630       1.708219  14.11892       2.336993  22.57338       2.503128  3.622383  0.3225767 4.629178  0.2703642 -1.006795      0.4208949 
1 1 1 12 3  37  o 1.809013  0.3675203 4.074032       1.434051  3.090822       2.033494  5.046794       2.022660  1.587142  0.5377921 2.030885  0.5010632 -0.4437432     0.7350406 
1 1 1 12 3  38  o 1.010138  0.3399315 -1.185550      1.520317  -2.561674      3.496619  -0.8647509     1.688249  1.137419  0.5439321 0.8828568 0.4078622 0.2545621      0.6798630 
1 1 1 12 3  39  o 1.772710  0.4875296 4.332536       2.466188  4.238691       3.896751  4.395240       3.185271  1.759924  0.7125982 1.785495  0.6655405 -0.2557027E-01 0.9750592 
1 1 1 12 3  40  o 2.054208  0.4325914 6.923799       2.339313  8.574705       2.599291  -0.1127134     5.366270  2.630563  0.5124803 1.477852  0.6970691 1.152712       0.8651828 
1 1 1 12 3  41  o 1.387345  0.4376479 0.5141929      2.351718  3.684726       4.041348  -1.109120      2.891753  1.662581  0.7037337 1.112109  0.5204821 0.5504729      0.8752958 
1 1 1 12 3  42  o 1.381416  0.3932093 -0.2877658E-01 1.816751  -2.774531      2.222191  5.505482       3.154860  0.8508000 0.4133907 1.912032  0.6690011 -1.061232      0.7864187 
1 1 1 12 3  43  o 1.901024  0.3852137 4.818800       1.538566  4.756146       2.279485  4.871229       2.085196  1.871997  0.5630387 1.930050  0.5258762 -0.5805361E-01 0.7704274 
1 1 1 12 3  44  o 1.813885  0.4855384 5.222237       2.417224  5.215300       3.421527  5.229149       3.415423  1.812686  0.6867782 1.815085  0.6865317 -0.2399087E-02 0.9710767 
1 1 1 12 3  45  o 1.515511  0.3955194 3.100647       1.614049  2.277271       2.274706  3.935567       2.290598  1.367932  0.5477483 1.663089  0.5707138 -0.2951574     0.7910389 
1 1 1 12 3  46  o 1.758539  0.3968676 4.452914       1.594632  5.870926       2.417521  3.360765       2.121638  1.990934  0.5749730 1.526145  0.5471942 0.4647894      0.7937351 
1 1 1 12 3  47  o 0.8656917 0.2960078 -2.007459      1.576522  -3.044965      2.380027  -1.196337      2.104406  0.8325841 0.4094065 0.8987992 0.4276314 -0.6621516E-01 0.5920155 
1 1 1 12 4  -45 o 3.107563  0.4757966 16.16594       3.044943  10.43053       4.148083  22.86757       4.483896  2.227010  0.7677948 3.988117  0.5621572 -1.761107      0.9515932 
1 1 1 12 4  -44 o 2.725197  0.5018713 12.56290       2.771356  13.09767       3.806118  11.95944       4.043195  2.866012  0.6751250 2.584383  0.7427687 0.2816284      1.003743  
1 1 1 12 4  -43 o 1.435548  0.4521031 2.199498       2.633996  3.003581       3.735563  1.404418       3.714591  1.506414  0.6573561 1.364682  0.6208638 0.1417314      0.9042062 
1 1 1 12 4  -42 o 1.159214  0.3932988 -2.926829      2.708420  -6.563742      3.828884  0.7154106      3.831687  0.9716173 0.4848466 1.346810  0.6194026 -0.3751928     0.7865977 
1 1 1 12 4  -41 o 1.799512  0.4602876 3.840870       2.080785  8.180290       3.743225  1.900350       2.503163  2.243312  0.7288046 1.355712  0.5624078 0.8875999      0.9205752 
1 1 1 12 4  -40 f 1.451426  0.4435903 2.058620       2.448399  -4.104418      5.872996  3.355064       2.693637  1.317112  0.6467428 1.585740  0.6072999 -0.2686284     0.8871806 
1 1 1 12 4  -39 o 1.271297  0.5854848 -0.8047356E-01 3.439699  0.000000       0.000000  -0.8047356E-01 3.439699  ?         ?         1.271297  0.5854848 ?              ?         
1 1 1 12 4  -38 f 1.070091  0.3688690 -3.677626      2.445640  -4.235626      3.122148  -2.791563      3.934309  0.9660047 0.4737739 1.174177  0.5655047 -0.2081727     0.7377380 
1 1 1 12 4  -37 o 1.637829  0.4485562 2.213175       2.205764  -0.3675534     2.758804  6.786400       3.672493  1.163455  0.5315335 2.112203  0.7226913 -0.9487484     0.8971124 
1 1 1 12 4  -36 o 3.879785  0.3245628 17.20523       2.494304  15.38239       3.262982  19.76786       3.868858  3.650897  0.4468741 4.108673  0.4708160 -0.4577763     0.6491257 
1 1 1 12 4  -35 o 2.200675  0.3438322 6.059221       1.736507  10.42098       2.438806  1.573792       2.473137  3.050685  0.3997145 1.350665  0.5595629 1.700021       0.6876644 
1 1 1 12 4  -34 o 1.433429  0.3989029 2.168334       1.676865  2.370995       2.436194  1.985873       2.311600  1.469555  0.5735428 1.397303  0.5545653 0.7225227E-01  0.7978057 
1 1 1 12 4  -33 o 1.317416  0.3830202 1.390046       1.635347  0.7665590      2.268041  2.065214       2.360168  1.216921  0.5215062 1.417912  0.5611141 -0.2009914     0.7660403 
1 1 1 12 4  -32 o 3.435910  0.2851845 13.00085       1.950512  14.32248       2.937572  11.95871       2.608531  3.585312  0.4096675 3.286509  0.3968544 0.2988033      0.5703691 
1 1 1 12 4  -31 o 1.466663  0.4502950 0.5602666      2.032919  4.057583       4.412198  -0.3822717     2.290535  1.833343  0.7522042 1.099984  0.4952284 0.7333598      0.9005900 
1 1 1 12 4  -30 o 1.160717  0.5184962 -0.2512872     2.457816  0.000000       0.000000  -0.2512872     2.457816  ?         ?         1.160717  0.5184962 ?              ?         
1 1 1 12 4  -29 o 2.195488  0.4607820 6.582906       2.263294  3.300028       4.517982  7.682770       2.615090  1.823863  0.7560115 2.567113  0.5269980 -0.7432500     0.9215640 
1 1 1 12 4  -28 o 3.711252  0.2626057 14.53932       1.920541  15.34870       3.012230  13.98494       2.492969  3.780734  0.3983659 3.641771  0.3422743 0.1389630      0.5252115 
1 1 1 12 4  -27 o 1.956859  0.4388391 4.262817       1.951707  2.794811       2.516002  6.480840       3.092645  1.619785  0.5937116 2.293934  0.6463942 -0.6741489     0.8776782 
1 1 1 12 4  -26 o 1.179176  0.3723513 -0.8117301     1.714013  1.077098       2.931662  -1.792686      2.112722  1.420577  0.6002328 0.9377759 0.4407976 0.4828009      0.7447026 
1 1 1 12 4  -25 o 1.588630  0.4359052 2.455678       1.993257  2.932590       2.760842  1.936435       2.880761  1.657176  0.6192394 1.520084  0.6136742 0.1370927      0.8718105 
1 1 1 12 4  -24 o 2.329830  0.4159042 6.174822       1.899904  8.503293       3.154549  4.849444       2.379970  2.646844  0.6086194 2.012816  0.5669989 0.6340282      0.8318084 
1 1 1 12 4  -23 o 2.459284  0.4236058 7.355918       2.063659  7.174889       2.875360  7.548222       2.963545  2.429281  0.5962437 2.489287  0.6018811 -0.6000638E-01 0.8472115 
1 1 1 12 4  -22 o 1.414299  0.4311458 0.5381790      2.335571  2.247579       3.011005  -2.043910      3.700626  1.568937  0.6295007 1.259660  0.5893012 0.3092774      0.8622917 
1 1 1 12 4  -21 f 5.386025  0.2616778 30.31431       2.761390  28.06143       3.517042  33.93524       4.458811  5.155239  0.3411133 5.616812  0.3969166 -0.4615726     0.5233556 
1 1 1 12 4  -20 o 5.723833  0.2459626 33.63339       2.748875  30.56179       3.469363  38.81400       4.505653  5.404109  0.3209931 6.043557  0.3727650 -0.6394482     0.4919252 
1 1 1 12 4  -19 o 1.891027  0.4239734 4.181212       1.799609  4.275044       2.489227  4.078467       2.604765  1.910814  0.5911017 1.871240  0.6079578 0.3957403E-01  0.8479469 
1 1 1 12 4  -18 o 1.572926  0.4066659 2.246482       1.855930  -0.3120645     2.900909  4.019405       2.414807  1.276719  0.5672615 1.869134  0.5828575 -0.5924145     0.8133317 
1 1 1 12 4  -17 o 2.714740  0.4305303 8.531329       2.203012  8.689655       3.711884  8.445232       2.737231  2.684009  0.6882151 2.745471  0.5174799 -0.6146169E-01 0.8610607 
1 1 1 12 4  -16 o 4.803811  0.3067633 24.42001       2.847834  24.86563       4.673171  24.15676       3.591839  4.802288  0.4865567 4.805334  0.3737346 -0.3045559E-02 0.6135266 
1 1 1 12 4  -15 o 2.934235  0.6668376 10.11050       3.824501  10.11050       3.824501  0.000000       0.000000  2.934235  0.6668376 ?         ?         ?              ?         
1 1 1 12 4  -14 f 1.594068  0.4089919 2.361830       1.672768  3.345334       2.616035  1.681568       2.175675  1.768854  0.6097437 1.419283  0.5452616 0.3495708      0.8179838 
1 1 1 12 4  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 4  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 4  -11 o 4.059688  0.4425848 17.44726       3.593513  17.44726       3.593513  0.000000       0.000000  4.059688  0.4425848 ?         ?         ?              ?         
1 1 1 12 4  -10 f 1.504142  0.3834301 1.211006       1.626210  4.350844       2.610552  -0.7800375     2.078830  1.962666  0.6050375 1.045618  0.4711731 0.9170473      0.7668601 
1 1 1 12 4  -9  o 5.400470  0.2449908 30.16172       2.642406  31.59323       3.864495  28.90478       3.621209  5.518492  0.3501405 5.282448  0.3427587 0.2360439      0.4899815 
1 1 1 12 4  -8  o 3.181614  0.3261172 10.85778       2.033782  10.37289       3.157667  11.20152       2.658676  3.098898  0.5094822 3.264330  0.4072315 -0.1654320     0.6522344 
1 1 1 12 4  -7  o 3.297735  0.2905335 11.45159       1.913175  11.44320       2.782310  11.45912       2.634974  3.291781  0.4226147 3.303689  0.3987927 -0.1190805E-01 0.5810669 
1 1 1 12 4  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 4  -5  o 2.262841  0.4882036 5.689790       2.144586  0.000000       0.000000  5.689790       2.144586  ?         ?         2.262841  0.4882036 ?              ?         
1 1 1 12 4  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 4  -3  o 2.703060  0.4001197 7.694632       2.163095  0.000000       0.000000  7.694632       2.163095  ?         ?         2.703060  0.4001197 ?              ?         
1 1 1 12 4  -2  o 1.724306  0.5052626 3.309034       1.854775  0.000000       0.000000  3.309034       1.854775  ?         ?         1.724306  0.5052626 ?              ?         
1 1 1 12 4  -1  o 2.887528  0.2720180 8.620603       1.551984  9.614616       2.432079  7.937775       2.015752  3.019178  0.4027717 2.755879  0.3657186 0.2632992      0.5440360 
1 1 1 12 4  0   o 1.534197  0.5465891 2.379541       2.113747  0.000000       0.000000  2.379541       2.113747  ?         ?         1.534197  0.5465891 ?              ?         
1 1 1 12 4  1   o 2.110908  0.3799987 4.986501       1.608660  4.193382       2.152406  5.990101       2.421225  1.923622  0.5382761 2.298193  0.5365210 -0.3745713     0.7599973 
1 1 1 12 4  2   o 1.588175  0.6968158 0.3688175      4.248475  0.3688175      4.248475  0.000000       0.000000  1.588175  0.6968158 ?         ?         ?              ?         
1 1 1 12 4  3   o 2.083298  0.4372560 4.946013       1.565120  4.121304       4.450595  5.062396       1.671912  2.003328  0.7770496 2.163268  0.4012049 -0.1599398     0.8745121 
1 1 1 12 4  4   o 1.461529  0.3746506 2.231856       1.306230  -2.343794      3.947765  2.794386       1.384197  1.326599  0.6166169 1.596459  0.4257182 -0.2698607     0.7493013 
1 1 1 12 4  5   o 1.969267  0.5315940 3.384040       3.090788  6.564147       4.482761  0.5023355      4.267264  2.330835  0.7984408 1.607700  0.7020406 0.7231344      1.063188  
1 1 1 12 4  6   o 1.636292  0.4890893 1.340290       2.748747  1.310001       4.040505  1.366385       3.750324  1.653788  0.7020381 1.618795  0.6811576 0.3499293E-01  0.9781786 
1 1 1 12 4  7   o 2.346127  0.2904092 5.650002       1.362674  0.000000       0.000000  5.650002       1.362674  ?         ?         2.346127  0.2904092 ?              ?         
1 1 1 12 4  8   o 5.332371  0.3657304 30.52121       3.881367  33.52954       5.853609  28.16072       5.185145  5.557373  0.5266525 5.107369  0.5076141 0.4500041      0.7314608 
1 1 1 12 4  9   o 2.656723  0.6887152 8.360926       3.689795  0.000000       0.000000  8.360926       3.689795  ?         ?         2.656723  0.6887152 ?              ?         
1 1 1 12 4  10  o 2.064481  0.8285185 3.982333       5.217152  3.982333       5.217152  0.000000       0.000000  2.064481  0.8285185 ?         ?         ?              ?         
1 1 1 12 4  11  o 2.604459  0.8802570 8.500486       5.447812  8.500486       5.447812  0.000000       0.000000  2.604459  0.8802570 ?         ?         ?              ?         
1 1 1 12 4  12  o 5.499975  0.7221762 34.96995       7.943902  34.96995       7.943902  0.000000       0.000000  5.499975  0.7221762 ?         ?         ?              ?         
1 1 1 12 4  13  o 2.437235  0.9400610 6.967736       6.485538  6.967736       6.485538  0.000000       0.000000  2.437235  0.9400610 ?         ?         ?              ?         
1 1 1 12 4  14  o 2.638582  0.5914044 8.698524       3.500211  8.526484       4.866477  8.882913       5.038074  2.616442  0.8290709 2.660722  0.8436100 -0.4428005E-01 1.182809  
1 1 1 12 4  15  o 2.519144  0.5019344 5.747636       2.759123  2.153956       3.313328  13.87682       4.983313  1.652984  0.6613631 3.385303  0.7552162 -1.732319      1.003869  
1 1 1 12 4  16  o 2.692120  0.6966662 8.699492       3.779837  8.699492       3.779837  0.000000       0.000000  2.692120  0.6966662 ?         ?         ?              ?         
1 1 1 12 4  17  f 1.691691  0.5208499 -2.019060      3.750288  -8.822070      5.243442  5.105962       5.366103  1.228307  0.6047035 2.155075  0.8482172 -0.9267679     1.041700  
1 1 1 12 4  18  o 1.267614  0.4027771 -1.677567      2.300183  -4.958634      3.343466  1.270775       3.169409  1.035660  0.5040976 1.499569  0.6283336 -0.4639089     0.8055542 
1 1 1 12 4  19  o 2.446821  0.4927026 7.006174       2.708200  3.629697       3.587363  11.48044       4.129564  1.838562  0.7016253 3.055079  0.6919141 -1.216517      0.9854051 
1 1 1 12 4  20  o 4.099850  0.4481325 21.13934       2.293027  17.78406       6.083625  21.69494       2.475611  3.616711  0.8546017 4.582989  0.2700870 -0.9662786     0.8962651 
1 1 1 12 4  21  o 1.940118  0.8312795 3.584541       5.760836  0.000000       0.000000  3.584541       5.760836  ?         ?         1.940118  0.8312795 ?              ?         
1 1 1 12 4  22  o 1.999908  0.7725576 4.929249       4.385405  0.000000       0.000000  4.929249       4.385405  ?         ?         1.999908  0.7725576 ?              ?         
1 1 1 12 4  23  o 3.164397  0.4220015 10.90832       2.670760  0.000000       0.000000  10.90832       2.670760  ?         ?         3.164397  0.4220015 ?              ?         
1 1 1 12 4  24  o 2.410039  0.3341902 6.305683       1.510924  7.943411       2.523947  5.390984       1.886247  2.633548  0.4974221 2.186529  0.4464342 0.4470196      0.6683803 
1 1 1 12 4  25  o 2.058206  0.3841001 4.970645       1.594152  5.143313       2.423034  4.838861       2.116811  2.078240  0.5671383 2.038171  0.5181561 0.4006910E-01  0.7682002 
1 1 1 12 4  26  o 2.283634  0.7143608 6.640111       3.624167  0.000000       0.000000  6.640111       3.624167  ?         ?         2.283634  0.7143608 ?              ?         
1 1 1 12 4  27  o 3.714278  0.2951031 14.39615       2.089813  13.33031       2.556537  16.54267       3.628054  3.548471  0.3602308 3.880085  0.4675224 -0.3316145     0.5902063 
1 1 1 12 4  28  o 1.734675  0.3855939 3.589765       1.878157  -2.150946      3.617408  5.708392       2.197566  1.244871  0.5824637 2.224479  0.5054372 -0.9796073     0.7711878 
1 1 1 12 4  29  o 3.449659  0.3225349 13.03699       1.967760  13.28562       3.766189  12.94364       2.307814  3.394720  0.5547128 3.504599  0.3292550 -0.1098793     0.6450699 
1 1 1 12 4  30  o 2.025070  0.4286048 5.536385       1.978134  2.606866       3.834016  6.599109       2.309223  1.673033  0.6952072 2.377106  0.5014929 -0.7040735     0.8572096 
1 1 1 12 4  31  o 1.744145  0.3230119 3.923976       1.684561  -4.519725      3.471059  6.525469       1.926668  1.049002  0.5112549 2.439288  0.3949243 -1.390286      0.6460238 
1 1 1 12 4  32  o 3.078009  0.4683220 14.15951       2.406983  9.569390       5.306819  15.34836       2.700762  2.400024  0.8648944 3.755994  0.3595269 -1.355970      0.9366440 
1 1 1 12 4  33  o 1.358525  0.3849081 0.3706485      1.545492  4.448524       2.970490  -1.142916      1.809721  1.826221  0.6482448 0.8908292 0.4152057 0.9353923      0.7698163 
1 1 1 12 4  34  o 1.682784  0.4752380 3.310931       2.557921  1.052991       3.807900  5.167579       3.452981  1.450021  0.6467232 1.915546  0.6965297 -0.4655257     0.9504759 
1 1 1 12 4  35  o 3.029140  0.2890236 10.35045       1.700606  10.15897       2.715294  10.47404       2.181448  2.962717  0.4582439 3.095562  0.3523509 -0.1328459     0.5780472 
1 1 1 12 4  36  o 2.211752  0.3537133 6.074206       1.523945  5.351477       2.308363  6.632555       2.028941  2.045454  0.5516312 2.378050  0.4428943 -0.3325968     0.7074266 
1 1 1 12 4  37  f 1.483527  0.4387449 1.715899       2.432882  -1.941930      3.822593  4.206366       3.154182  1.215717  0.5778102 1.751337  0.6603966 -0.5356206     0.8774898 
1 1 1 12 4  38  o 1.395493  0.4046484 1.920518       1.894145  2.961099       2.340095  -0.5663734E-01 3.225639  1.537112  0.5709448 1.253874  0.5735706 0.2832384      0.8092967 
1 1 1 12 4  39  o 1.333778  0.4262373 1.055960       2.088085  1.737720       2.219518  -4.194386      6.159379  1.317825  0.5362635 1.349732  0.6626720 -0.3190768E-01 0.8524745 
1 1 1 12 4  40  o 1.982934  0.4094919 3.637612       1.830796  0.9142717      2.146847  10.89866       3.505499  1.183768  0.5073423 2.782099  0.6429138 -1.598332      0.8189837 
1 1 1 12 4  41  o 1.409820  0.3988498 2.144637       1.972875  3.731986       2.242502  -3.291257      4.149847  1.661120  0.5647448 1.158520  0.5633718 0.5025994      0.7976995 
1 1 1 12 4  42  o 1.316264  0.4167345 0.6421274      2.360082  -1.628268      3.391181  2.774640       3.286594  1.134148  0.5405023 1.498380  0.6344507 -0.3642321     0.8334689 
1 1 1 12 4  43  o 1.026682  0.3315273 -0.2217035     1.520985  -0.7931882     2.317804  0.2105116      2.015693  1.004073  0.4686238 1.049292  0.4690769 -0.4521918E-01 0.6630546 
1 1 1 12 4  44  o 1.986039  0.4844403 7.371479       2.419432  6.635566       5.076586  7.587753       2.752082  1.728051  0.7598603 2.244027  0.6011171 -0.5159768     0.9688805 
1 1 1 12 4  45  o 1.316301  0.3972358 2.257861       1.913231  0.9749621E-02  3.805536  3.018292       2.213281  1.204659  0.5736824 1.427943  0.5496123 -0.2232836     0.7944716 
1 1 1 12 5  -43 o 1.585327  0.4313078 4.238630       1.925370  4.387259       2.798044  4.104963       2.653473  1.600010  0.6173710 1.570644  0.6024606 0.2936590E-01  0.8626156 
1 1 1 12 5  -42 o 1.553841  0.3886023 3.055747       1.899297  -0.8605160     2.759614  6.580381       2.617999  1.045219  0.4950747 2.062462  0.5991229 -1.017242      0.7772047 
1 1 1 12 5  -41 f 2.135527  0.4676575 7.107629       2.143165  8.670273       3.542494  6.205497       2.691623  2.252095  0.7065548 2.018958  0.6128576 0.2331367      0.9353150 
1 1 1 12 5  -40 o 4.004363  0.3129182 18.84523       2.441267  21.49160       4.003862  17.27918       3.080032  4.160843  0.4811359 3.847882  0.4002244 0.3129618      0.6258365 
1 1 1 12 5  -39 o 2.024738  0.4734398 5.996776       2.151818  7.736249       3.643146  5.064801       2.666675  2.178700  0.7195429 1.870777  0.6154991 0.3079236      0.9468796 
1 1 1 12 5  -38 o 1.258783  0.3957740 -0.2405248     2.094438  3.042910       3.182310  -2.749633      2.781877  1.546304  0.6371372 0.9712629 0.4696853 0.5750410      0.7915480 
1 1 1 12 5  -37 o 1.849190  0.4790072 5.168412       2.314444  5.188925       3.168691  5.144953       3.388600  1.860670  0.6685545 1.837710  0.6861680 0.2295947E-01  0.9580144 
1 1 1 12 5  -36 o 1.976818  0.5143497 6.191068       2.704346  5.150769       3.818100  7.238397       3.830979  1.831751  0.7171544 2.121884  0.7375039 -0.2901326     1.028699  
1 1 1 12 5  -35 o 1.620180  0.4638173 3.314821       2.298261  3.107812       2.952438  3.633151       3.661205  1.577353  0.6265131 1.663007  0.6840959 -0.8565319E-01 0.9276346 
1 1 1 12 5  -34 o 1.365720  0.4142573 1.369157       2.027136  2.004758       2.978436  0.8206533      2.766850  1.446470  0.6077509 1.284971  0.5630945 0.1614995      0.8285147 
1 1 1 12 5  -33 o 1.581278  0.4395513 2.989000       2.040868  3.331751       2.873415  2.640068       2.899205  1.630852  0.6266047 1.531704  0.6165938 0.9914851E-01  0.8791026 
1 1 1 12 5  -32 o 1.548423  0.4058574 2.270267       1.815062  0.1630099      2.408901  5.037915       2.760678  1.164013  0.5170662 1.932833  0.6257182 -0.7688206     0.8117147 
1 1 1 12 5  -31 o 3.313172  0.2859221 12.26235       1.876409  10.24802       2.585952  14.50232       2.726944  3.002576  0.4306223 3.623769  0.3762580 -0.6211932     0.5718441 
1 1 1 12 5  -30 o 1.655851  0.4636730 3.165037       2.159652  4.118176       3.830904  2.721004       2.614751  1.772773  0.7104885 1.538929  0.5959671 0.2338437      0.9273460 
1 1 1 12 5  -29 o 2.114655  0.4260273 6.184408       1.951637  4.244101       3.441216  7.104405       2.369572  1.798795  0.6870090 2.430516  0.5039998 -0.6317209     0.8520547 
1 1 1 12 5  -28 o 1.423783  0.4486311 0.8423501      2.450823  -4.343540      5.796993  1.971003       2.704402  1.391344  0.6740813 1.456222  0.5921941 -0.6487846E-01 0.8972622 
1 1 1 12 5  -27 o 1.282735  0.4145808 0.1080489      1.970818  -6.607567      5.841860  0.9705330      2.093552  1.328141  0.6507012 1.237328  0.5139035 0.9081328E-01  0.8291615 
1 1 1 12 5  -26 o 2.284482  0.4855140 7.468965       2.584493  3.269726       5.158420  8.876377       2.986358  1.845304  0.7885265 2.723659  0.5666757 -0.8783554     0.9710280 
1 1 1 12 5  -25 o 2.468791  0.4848119 8.427553       2.815108  3.412085       4.601338  11.42788       3.558874  1.846015  0.7638898 3.091568  0.5971957 -1.245553      0.9696238 
1 1 1 12 5  -24 o 5.188845  0.2721781 28.25060       2.585380  30.09658       4.763968  27.47996       3.078090  5.241200  0.4544730 5.136489  0.2996297 0.1047115      0.5443562 
1 1 1 12 5  -23 o 2.522606  0.4950618 8.109035       2.629849  9.601008       3.674488  6.542224       3.765518  2.785549  0.6681526 2.259664  0.7306963 0.5258853      0.9901237 
1 1 1 12 5  -22 f 1.168124  0.3775608 -1.306089      1.982863  -2.405168      2.690680  0.2249152E-03  2.933400  1.035807  0.4901018 1.300441  0.5744640 -0.2646335     0.7551216 
1 1 1 12 5  -21 o 2.421674  0.4624535 7.311673       2.323111  8.520830       3.233852  6.022265       3.339443  2.652573  0.6205968 2.190775  0.6857933 0.4617977      0.9249069 
1 1 1 12 5  -20 o 6.402666  0.2783896 44.15556       3.540065  38.47431       4.997092  49.87938       5.015776  5.958211  0.4193450 6.847121  0.3662690 -0.8889103     0.5567793 
1 1 1 12 5  -19 o 2.066709  0.4904495 5.402906       2.388695  5.328161       3.534157  5.465768       3.241088  2.051388  0.7086201 2.082029  0.6782480 -0.3064084E-01 0.9808990 
1 1 1 12 5  -18 o 1.515090  0.3923368 1.045865       2.046141  -4.384464      3.148272  5.017120       2.692297  1.007732  0.4901967 2.022448  0.6127150 -1.014716      0.7846735 
1 1 1 12 5  -17 o 1.658572  0.4354001 3.024198       1.932119  2.516127       2.941324  3.409833       2.562530  1.598772  0.6283915 1.718372  0.6028408 -0.1196002     0.8708001 
1 1 1 12 5  -16 o 1.676897  0.4144379 3.101684       1.903310  0.4713947      3.062359  4.757237       2.429551  1.363862  0.5951660 1.989932  0.5768992 -0.6260703     0.8288758 
1 1 1 12 5  -15 o 1.961391  0.4060241 4.804970       1.978260  0.9714547      3.240157  7.083217       2.497859  1.450175  0.6224478 2.472606  0.5215179 -1.022431      0.8120481 
1 1 1 12 5  -14 o 1.720136  0.4527788 3.168019       1.974105  3.015333       3.681160  3.229656       2.338862  1.749906  0.6981438 1.690366  0.5767407 0.5954039E-01  0.9055576 
1 1 1 12 5  -13 o 2.800994  0.3906671 8.452147       2.107840  11.98312       3.478124  6.402584       2.649892  3.270246  0.5317832 2.331741  0.5724421 0.9385047      0.7813343 
1 1 1 12 5  -12 o 4.727890  0.3584253 23.50867       3.389190  0.000000       0.000000  23.50867       3.389190  ?         ?         4.727890  0.3584253 ?              ?         
1 1 1 12 5  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 5  -10 o 1.341377  0.5369580 1.278283       2.185268  1.278283       2.185268  0.000000       0.000000  1.341377  0.5369580 ?         ?         ?              ?         
1 1 1 12 5  -9  f 1.062978  0.4800963 -0.8018743     2.172762  -0.8018743     2.172762  0.000000       0.000000  1.062978  0.4800963 ?         ?         ?              ?         
1 1 1 12 5  -8  o 4.260795  0.3950357 19.10580       3.366332  19.10580       3.366332  0.000000       0.000000  4.260795  0.3950357 ?         ?         ?              ?         
1 1 1 12 5  -7  o 3.407963  0.3020868 12.32041       2.056156  11.69581       2.921558  12.93341       2.894320  3.316224  0.4404946 3.499701  0.4135096 -0.1834769     0.6041735 
1 1 1 12 5  -6  o 1.324863  0.5790535 0.8809947E-03  2.908920  0.000000       0.000000  0.8809947E-03  2.908920  ?         ?         1.324863  0.5790535 ?              ?         
1 1 1 12 5  -5  o 1.569251  0.3945900 2.301805       1.733669  3.894136       2.215456  -0.2136082     2.784526  1.861722  0.5539768 1.276780  0.5620628 0.5849419      0.7891799 
1 1 1 12 5  -4  o 1.149001  0.3577043 -0.4132842     1.612116  -1.173191      2.231216  0.4167273      2.331865  1.043728  0.4772924 1.254274  0.5329179 -0.2105455     0.7154087 
1 1 1 12 5  -3  o 3.318299  0.3380895 11.40279       2.243764  0.000000       0.000000  11.40279       2.243764  ?         ?         3.318299  0.3380895 ?              ?         
1 1 1 12 5  -2  o 2.420412  0.8171883 7.134186       4.695078  0.000000       0.000000  7.134186       4.695078  ?         ?         2.420412  0.8171883 ?              ?         
1 1 1 12 5  -1  o 2.325145  0.4559703 5.917288       2.044621  0.000000       0.000000  5.917288       2.044621  ?         ?         2.325145  0.4559703 ?              ?         
1 1 1 12 5  0   o 2.058051  0.5009557 4.727191       2.042558  0.000000       0.000000  4.727191       2.042558  ?         ?         2.058051  0.5009557 ?              ?         
1 1 1 12 5  1   o 1.773806  0.3464861 3.421621       1.277295  4.278401       1.911907  2.730966       1.716574  1.960826  0.4891450 1.586786  0.4908640 0.3740407      0.6929721 
1 1 1 12 5  2   o 1.070878  0.3130251 0.9876381E-01  1.185549  -1.363581      1.741991  1.360495       1.618096  0.8811813 0.4095890 1.260575  0.4734719 -0.3793940     0.6260502 
1 1 1 12 5  3   o 3.038516  0.4035648 8.581998       1.852848  13.45529       4.672255  7.672594       2.018337  3.364899  0.7162431 2.712132  0.3720943 0.6527674      0.8071297 
1 1 1 12 5  4   o 6.655918  0.3344813 47.84447       4.366005  37.64817       6.164220  58.10883       6.184758  5.888151  0.5234428 7.423686  0.4165557 -1.535535      0.6689627 
1 1 1 12 5  5   o 2.505690  0.5281572 7.828789       3.058622  4.297354       4.711169  10.40179       4.021360  2.050971  0.7983763 2.960409  0.6916614 -0.9094384     1.056314  
1 1 1 12 5  6   o 0.8627018 0.3850231 -0.4353358     1.352005  0.000000       0.000000  -0.4353358     1.352005  ?         ?         0.8627018 0.3850231 ?              ?         
1 1 1 12 5  7   o 2.108363  0.4551976 3.905999       1.655846  7.834215       4.164268  3.168259       1.804648  2.525124  0.7613524 1.691602  0.4991612 0.8335221      0.9103952 
1 1 1 12 5  8   o 2.415285  0.4382212 7.763609       1.999756  3.511132       4.746941  8.681132       2.204963  1.954298  0.7881819 2.876272  0.3833023 -0.9219733     0.8764424 
1 1 1 12 5  9   o 1.943639  0.7078962 4.150105       3.568689  0.000000       0.000000  4.150105       3.568689  ?         ?         1.943639  0.7078962 ?              ?         
1 1 1 12 5  10  o 1.967920  0.6820583 4.442945       3.275492  0.000000       0.000000  4.442945       3.275492  ?         ?         1.967920  0.6820583 ?              ?         
1 1 1 12 5  11  o 2.040012  0.4307080 5.034547       1.810114  3.835555       3.644220  5.427247       2.085582  1.884922  0.7100460 2.195101  0.4877215 -0.3101786     0.8614160 
1 1 1 12 5  12  o 3.245256  0.3882412 12.34566       2.345511  9.903299       3.653225  14.05848       3.059340  2.868806  0.6515639 3.621707  0.4223616 -0.7529011     0.7764823 
1 1 1 12 5  13  o 1.318854  0.4398397 -3.007647      3.036659  -7.487634      5.367087  -0.8982401     3.682819  1.277730  0.6255125 1.359977  0.6185222 -0.8224750E-01 0.8796793 
1 1 1 12 5  14  o 1.450769  0.4117898 1.755983       1.586548  1.066290       3.618693  1.920105       1.765254  1.521510  0.6555029 1.380028  0.4985973 0.1414821      0.8235796 
1 1 1 12 5  15  o 2.940690  0.4837341 10.96831       2.790842  11.92196       3.739783  9.769725       4.192610  3.150428  0.6156085 2.730952  0.7463384 0.4194763      0.9674683 
1 1 1 12 5  16  o 2.100652  0.5346572 5.690034       2.815632  4.939844       5.061950  6.026126       3.388143  2.026844  0.8151529 2.174460  0.6920688 -0.1476157     1.069314  
1 1 1 12 5  17  o 1.305137  0.4263375 -1.147357      2.504051  -2.107321      4.340222  -0.6683950     3.065738  1.360054  0.6368815 1.250219  0.5669536 0.1098351      0.8526749 
1 1 1 12 5  18  o 1.463628  0.6339400 0.9323617      3.421097  0.000000       0.000000  0.9323617      3.421097  ?         ?         1.463628  0.6339400 ?              ?         
1 1 1 12 5  19  o 1.224665  0.5615415 -1.089843      3.117146  0.000000       0.000000  -1.089843      3.117146  ?         ?         1.224665  0.5615415 ?              ?         
1 1 1 12 5  20  o 2.258299  0.9002640 6.960076       6.116756  0.000000       0.000000  6.960076       6.116756  ?         ?         2.258299  0.9002640 ?              ?         
1 1 1 12 5  21  o 2.049498  0.5799534 5.014737       2.484121  0.000000       0.000000  5.014737       2.484121  ?         ?         2.049498  0.5799534 ?              ?         
1 1 1 12 5  22  o 1.219023  0.5175872 0.5472213      2.196980  0.000000       0.000000  0.5472213      2.196980  ?         ?         1.219023  0.5175872 ?              ?         
1 1 1 12 5  23  o 2.247153  0.6132661 6.633181       3.988322  4.750805       5.905738  8.211504       5.407778  2.067621  0.8613050 2.426685  0.8732323 -0.3590639     1.226532  
1 1 1 12 5  24  o 1.718339  0.4726647 3.005960       2.290934  3.399000       3.659631  2.752682       2.937766  1.791644  0.7019316 1.645034  0.6331979 0.1466099      0.9453293 
1 1 1 12 5  25  o 5.547310  0.3768055 32.46809       3.909060  28.13744       4.651863  42.87455       7.211109  5.049852  0.4605940 6.044769  0.5964751 -0.9949169     0.7536109 
1 1 1 12 5  26  o 1.932717  0.4896409 4.364160       2.544949  2.029907       3.533418  6.880424       3.668590  1.587508  0.6641763 2.277927  0.7196268 -0.6904196     0.9792818 
1 1 1 12 5  27  o 1.940093  0.4601204 3.875598       1.985470  7.777159       3.759230  2.366204       2.338197  2.384048  0.7244042 1.496138  0.5675225 0.8879099      0.9202408 
1 1 1 12 5  28  o 1.218790  0.3910260 -0.1299670     1.810952  -0.1214000     3.658379  -0.1327476     2.084227  1.359017  0.6174603 1.078564  0.4799458 0.2804525      0.7820519 
1 1 1 12 5  29  o 1.593158  0.4158113 2.911429       1.985022  -0.2795876     3.357606  4.626040       2.461206  1.289820  0.5881462 1.896497  0.5879458 -0.6066763     0.8316226 
1 1 1 12 5  30  o 1.442639  0.4811511 -2.891015      3.048262  -5.682343      3.547249  4.989913       5.960393  0.9944401 0.4910490 1.890838  0.8275848 -0.8963975     0.9623023 
1 1 1 12 5  31  o 1.790157  0.4387168 4.215119       2.086852  1.935249       3.204711  5.893621       2.749760  1.476762  0.6259639 2.103553  0.6148649 -0.6267905     0.8774336 
1 1 1 12 5  32  o 2.414400  0.5477049 7.818010       2.493486  11.89028       6.118820  7.007081       2.730492  2.505197  0.9246769 2.323603  0.5872780 0.1815937      1.095410  
1 1 1 12 5  33  o 1.985672  0.4247362 5.600227       2.018668  7.141424       2.522683  2.856385       3.365993  2.384791  0.5412973 1.586552  0.6546760 0.7982397      0.8494725 
1 1 1 12 5  34  o 2.331583  0.3875583 6.932754       1.791018  5.694501       2.500551  8.237184       2.566501  2.078529  0.5796667 2.584637  0.5145797 -0.5061076     0.7751166 
1 1 1 12 5  35  o 1.783221  0.3951597 4.318038       1.631102  3.032124       2.665392  5.087909       2.062358  1.557800  0.6021466 2.008642  0.5118830 -0.4508415     0.7903193 
1 1 1 12 5  36  o 1.824970  0.5009468 5.040135       2.601123  5.226249       4.000721  4.903855       3.423456  1.834428  0.7290887 1.815511  0.6871828 0.1891637E-01  1.001894  
1 1 1 12 5  37  o 2.006231  0.4477614 6.088579       2.125566  7.126813       2.661079  4.258613       3.532904  2.301850  0.5786624 1.710612  0.6834552 0.5912379      0.8955228 
1 1 1 12 5  38  o 1.281459  0.4158450 0.5031634E-01  2.406939  1.363681       3.639670  -0.9704708     3.208758  1.399854  0.6277320 1.163065  0.5455829 0.2367897      0.8316900 
1 1 1 12 5  39  o 2.069285  0.3716111 3.558285       1.888912  -0.5150777     2.268353  12.77180       3.411510  1.034941  0.4761967 3.103629  0.5706276 -2.068688      0.7432221 
1 1 1 12 5  40  o 1.184265  0.3732353 -0.4445277     1.782126  -2.342894      2.224470  2.957367       2.977810  0.8697608 0.4204561 1.498769  0.6167942 -0.6290086     0.7464706 
1 1 1 12 5  41  o 2.272528  0.3710411 7.226731       1.704978  5.491800       2.623063  8.495975       2.243573  1.894381  0.6095747 2.650676  0.4232077 -0.7562953     0.7420822 
1 1 1 12 5  42  o 1.192125  0.3857301 0.7674232      1.777564  1.564515       3.754799  0.5371786      2.018029  1.321712  0.6097810 1.062539  0.4725654 0.2591727      0.7714602 
1 1 1 12 5  43  f 1.072488  0.3415743 -0.7473253     1.725784  2.603516       2.448858  -4.053495      2.432480  1.353947  0.5585171 0.7910289 0.3933837 0.5629182      0.6831486 
1 1 1 12 6  -41 o 2.406359  0.4045837 10.28294       2.179179  5.662449       3.842287  12.47399       2.645888  1.653982  0.6923448 3.158737  0.4188205 -1.504755      0.8091674 
1 1 1 12 6  -40 o 3.101070  0.4133718 14.40545       2.346153  12.72733       3.896623  15.35977       2.938490  2.685413  0.7134132 3.516727  0.4177876 -0.8313138     0.8267435 
1 1 1 12 6  -39 o 1.607266  0.4504162 4.067717       2.075996  5.550611       3.491289  3.256619       2.582067  1.736359  0.6839363 1.478173  0.5862849 0.2581868      0.9008324 
1 1 1 12 6  -38 o 1.364124  0.4247796 1.764736       2.059099  3.036312       3.872967  1.263680       2.431169  1.498853  0.6612000 1.229394  0.5334467 0.2694587      0.8495592 
1 1 1 12 6  -37 o 1.455891  0.4329789 2.560441       2.222600  0.7052767E-01  4.221713  3.515198       2.614225  1.329305  0.6242798 1.582476  0.6001315 -0.2531711     0.8659579 
1 1 1 12 6  -36 o 2.272563  0.4525931 7.266619       2.559468  2.351688       3.435331  13.39867       3.837185  1.468979  0.6357580 3.076146  0.6443397 -1.607167      0.9051861 
1 1 1 12 6  -35 o 2.310039  0.4847347 8.053363       2.367052  7.788622       3.006847  8.484789       3.838433  2.340447  0.6289079 2.279631  0.7377979 0.6081629E-01  0.9694694 
1 1 1 12 6  -34 o 1.242676  0.4093131 -0.5416389     2.496384  0.3178460      3.284025  -1.718091      3.842151  1.278199  0.5823892 1.207152  0.5753012 0.7104695E-01  0.8186261 
1 1 1 12 6  -33 o 1.582869  0.4503533 2.733641       2.676620  5.595468       3.160923  -4.518559      5.031843  1.938437  0.6701267 1.227301  0.6018325 0.7111356      0.9007065 
1 1 1 12 6  -32 o 1.817229  0.4152459 4.227483       1.866569  2.046956       2.543801  6.771013       2.747394  1.400965  0.5725523 2.233494  0.6015818 -0.8325289     0.8304918 
1 1 1 12 6  -31 o 1.071770  0.3575395 -1.687124      2.016384  -0.7844737     2.686442  -2.851772      3.051513  1.111565  0.5138640 1.031976  0.4972744 0.7958937E-01  0.7150790 
1 1 1 12 6  -30 o 1.002087  0.3330458 -1.469706      1.701844  -1.174277      2.285959  -1.837039      2.549013  1.000362  0.4663892 1.003811  0.4755618 -0.3448367E-02 0.6660916 
1 1 1 12 6  -29 o 1.867597  0.4971669 4.959575       2.539220  5.359740       3.412571  4.463206       3.800702  1.935419  0.6939752 1.799775  0.7121082 0.1356435      0.9943338 
1 1 1 12 6  -28 o 1.486132  0.4693567 -1.257132      2.218285  7.091526       5.245014  -3.075773      2.448003  2.072288  0.8310540 0.8999761 0.4365000 1.172311       0.9387135 
1 1 1 12 6  -27 f 1.720872  0.5165032 2.613908       2.245377  6.988453       6.145988  1.940084       2.412117  2.041555  0.8661985 1.400189  0.5628521 0.6413659      1.033006  
1 1 1 12 6  -26 o 1.296086  0.4164833 0.5295488      1.926530  -3.235000      5.383086  1.082550       2.063184  1.365780  0.6587170 1.226393  0.5098286 0.1393875      0.8329666 
1 1 1 12 6  -25 o 3.533422  0.2976658 13.91935       2.050516  14.57373       3.303833  13.50934       2.615155  3.558183  0.4642585 3.508662  0.3726712 0.4952145E-01  0.5953316 
1 1 1 12 6  -24 o 2.230033  0.4506880 6.461360       2.165975  4.683250       2.944494  8.558056       3.197415  1.889844  0.6471070 2.570222  0.6274800 -0.6803778     0.9013759 
1 1 1 12 6  -23 o 2.222782  0.4828094 6.640814       2.351022  6.481756       3.523292  6.768482       3.156552  2.178410  0.7070384 2.267155  0.6576597 -0.8874559E-01 0.9656188 
1 1 1 12 6  -22 o 1.726397  0.4602583 3.033743       2.223290  5.404136       3.434468  1.323883       2.916954  2.033116  0.6987681 1.419679  0.5992278 0.6134373      0.9205166 
1 1 1 12 6  -21 o 3.049755  0.4062738 11.53453       2.361560  6.950268       3.428217  15.67434       3.257796  2.317497  0.6890097 3.782013  0.4306961 -1.464516      0.8125476 
1 1 1 12 6  -20 o 2.444357  0.4534540 7.448811       2.239741  7.078144       3.396259  7.734080       2.979455  2.359241  0.6815404 2.529473  0.5983183 -0.1702323     0.9069080 
1 1 1 12 6  -19 o 1.485196  0.5918620 1.900897       2.642913  0.000000       0.000000  1.900897       2.642913  ?         ?         1.485196  0.5918620 ?              ?         
1 1 1 12 6  -18 o 1.492350  0.3880874 1.190627       1.898536  -2.855459      2.818678  4.550570       2.568585  1.033186  0.4924928 1.951514  0.5999151 -0.9183275     0.7761748 
1 1 1 12 6  -17 o 2.399784  0.4344106 6.907135       2.103761  8.231150       3.097405  5.773290       2.866346  2.621654  0.6032658 2.177914  0.6252366 0.4437401      0.8688213 
1 1 1 12 6  -16 o 6.562922  0.2582516 45.95277       3.363813  42.00208       4.910356  49.44619       4.617445  6.267352  0.3917408 6.858492  0.3366224 -0.5911403     0.5165032 
1 1 1 12 6  -15 o 2.441764  0.4181121 7.148048       2.016889  6.954279       2.974473  7.312962       2.744064  2.392949  0.6174009 2.490580  0.5639920 -0.9763169E-01 0.8362241 
1 1 1 12 6  -14 o 1.787676  0.4371365 3.715083       1.890291  3.569912       2.951755  3.816008       2.461172  1.772299  0.6440635 1.803053  0.5912152 -0.3075397E-01 0.8742730 
1 1 1 12 6  -13 o 1.504170  0.4085144 2.084088       1.741946  3.020570       2.584786  1.304860       2.357800  1.656103  0.6025679 1.352237  0.5517681 0.3038664      0.8170288 
1 1 1 12 6  -12 o 4.708790  0.2779589 23.88643       2.613494  23.23643       3.765884  24.49034       3.629940  4.635641  0.4061880 4.781940  0.3795469 -0.1462984     0.5559177 
1 1 1 12 6  -11 o 1.310153  0.5961614 -0.7357832     3.426814  0.000000       0.000000  -0.7357832     3.426814  ?         ?         1.310153  0.5961614 ?              ?         
1 1 1 12 6  -10 o 0.7802766 0.3856655 -4.420837      2.206288  -4.420837      2.206288  0.000000       0.000000  0.7802766 0.3856655 ?         ?         ?              ?         
1 1 1 12 6  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 6  -8  o 1.968343  0.6057835 4.719226       2.618227  4.719226       2.618227  0.000000       0.000000  1.968343  0.6057835 ?         ?         ?              ?         
1 1 1 12 6  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 6  -6  o 1.917009  0.4153621 4.351989       1.765491  5.440252       2.581231  3.395344       2.420113  2.119763  0.5881562 1.714255  0.5866644 0.4055074      0.8307243 
1 1 1 12 6  -5  o 1.858873  0.5922655 4.122960       2.480883  0.000000       0.000000  4.122960       2.480883  ?         ?         1.858873  0.5922655 ?              ?         
1 1 1 12 6  -4  o 2.367625  0.3795390 7.248619       1.760098  4.190877       3.071917  8.743036       2.147559  1.873649  0.6598457 2.861602  0.3752372 -0.9879526     0.7590779 
1 1 1 12 6  -3  o 2.586852  0.5163269 6.045137       2.487950  3.577528       2.786553  15.74318       5.524224  1.763440  0.6276514 3.410265  0.8200168 -1.646826      1.032654  
1 1 1 12 6  -2  o 1.152064  0.3506643 0.5676280E-01  1.507718  1.156904       2.135356  -1.036969      2.129127  1.292889  0.5260438 1.011239  0.4638315 0.2816504      0.7013285 
1 1 1 12 6  -1  o 3.803844  0.6313824 17.18484       4.803360  0.000000       0.000000  17.18484       4.803360  ?         ?         3.803844  0.6313824 ?              ?         
1 1 1 12 6  0   o 1.273807  0.4226060 -2.801217      2.756409  -0.5146432     3.995414  -4.877938      3.807661  1.428195  0.6474913 1.119419  0.5432664 0.3087758      0.8452120 
1 1 1 12 6  1   o 1.304229  0.4112859 0.2527053      1.634765  0.5194172      4.167583  0.2042049      1.777198  1.537508  0.6816789 1.070951  0.4603675 0.4665574      0.8225718 
1 1 1 12 6  2   o 1.203182  0.5652578 -2.317122      3.466616  0.000000       0.000000  -2.317122      3.466616  ?         ?         1.203182  0.5652578 ?              ?         
1 1 1 12 6  3   o 2.527765  0.4545670 7.296741       1.880359  8.605867       4.687748  7.045714       2.052738  2.497681  0.8157896 2.557849  0.4012626 -0.6016803E-01 0.9091339 
1 1 1 12 6  4   o 1.409950  0.3417515 1.806500       1.350753  -0.3568866     2.004667  3.605447       1.828034  1.053349  0.4695639 1.766552  0.4966749 -0.7132028     0.6835029 
1 1 1 12 6  5   o 0.7282474 0.3505446 -2.038281      1.506851  -2.038281      1.506851  0.000000       0.000000  0.7282474 0.3505446 ?         ?         ?              ?         
1 1 1 12 6  6   o 1.261279  0.3998873 0.3186259      1.641650  -2.006166      4.406671  0.6932642      1.768987  1.379577  0.6446456 1.142982  0.4733618 0.2365948      0.7997746 
1 1 1 12 6  7   o 1.366663  0.6056958 0.1457340      3.287168  0.000000       0.000000  0.1457340      3.287168  ?         ?         1.366663  0.6056958 ?              ?         
1 1 1 12 6  8   o 2.916309  0.4350441 9.309127       2.537446  0.000000       0.000000  9.309127       2.537446  ?         ?         2.916309  0.4350441 ?              ?         
1 1 1 12 6  9   o 1.100530  0.3694304 -1.019820      1.580945  -3.919167      4.382760  -0.5861319     1.695066  1.262471  0.6051156 0.9385889 0.4239699 0.3238825      0.7388608 
1 1 1 12 6  10  o 1.224982  0.5241505 0.5208783      2.284745  0.000000       0.000000  0.5208783      2.284745  ?         ?         1.224982  0.5241505 ?              ?         
1 1 1 12 6  11  o 5.401726  0.5213508 33.13588       5.632389  0.000000       0.000000  33.13588       5.632389  ?         ?         5.401726  0.5213508 ?              ?         
1 1 1 12 6  12  o 5.319446  0.4018770 30.54868       4.275526  0.000000       0.000000  30.54868       4.275526  ?         ?         5.319446  0.4018770 ?              ?         
1 1 1 12 6  13  o 2.091983  0.4851046 5.500827       2.729231  0.8992540      4.374264  8.434020       3.492384  1.592245  0.7025293 2.591720  0.6691476 -0.9994752     0.9702091 
1 1 1 12 6  14  o 1.304076  0.4192596 -0.4058443     1.921396  0.4159955      4.294940  -0.6114758     2.148366  1.546239  0.6884426 1.061912  0.4787080 0.4843267      0.8385192 
1 1 1 12 6  15  f 1.629060  0.4968808 1.457504       2.958738  0.6652530      4.416974  2.102333       3.984882  1.587016  0.7027934 1.671105  0.7025976 -0.8408952E-01 0.9937615 
1 1 1 12 6  16  o 3.790745  0.6913710 17.69919       5.048487  17.69919       5.048487  0.000000       0.000000  3.790745  0.6913710 ?         ?         ?              ?         
1 1 1 12 6  17  o 2.253581  0.4796128 6.203405       2.293619  7.145019       3.688634  5.609836       2.928633  2.364671  0.7173590 2.142490  0.6367964 0.2221811      0.9592255 
1 1 1 12 6  18  o 1.929288  0.5849118 2.339005       4.288415  6.695124       6.025164  -2.133464      6.105097  2.250776  0.8946831 1.607800  0.7536773 0.6429756      1.169824  
1 1 1 12 6  19  o 1.350933  0.4326447 -0.3617797     2.408659  -8.353616      5.899296  1.237036       2.638615  1.310860  0.6445835 1.391006  0.5772676 -0.8014679E-01 0.8652894 
1 1 1 12 6  20  o 1.967222  0.5262474 2.830331       2.591121  9.389740       5.302010  0.7721716      2.969940  2.552057  0.8683691 1.382388  0.5947102 1.169669       1.052495  
1 1 1 12 6  21  o 1.496266  0.4865176 -0.4089091     3.144607  -2.558225      6.003340  0.4038012      3.691566  1.545996  0.7316725 1.446536  0.6414459 0.9946024E-01  0.9730352 
1 1 1 12 6  22  o 2.200211  0.5628797 6.505442       3.021396  8.049423       5.398564  5.801256       3.645869  2.312456  0.8655604 2.087965  0.7198191 0.2244904      1.125759  
1 1 1 12 6  23  o 1.481128  0.4171481 2.189643       1.785210  0.6737143      3.652133  2.665573       2.046347  1.435781  0.6372793 1.526475  0.5384468 -0.9069407E-01 0.8342961 
1 1 1 12 6  24  o 1.012413  0.3449444 -2.604626      1.678990  -0.7389385     3.346662  -3.232153      1.940923  1.258773  0.5788993 0.7660531 0.3752626 0.4927202      0.6898887 
1 1 1 12 6  25  o 1.996408  0.4697315 4.654406       2.089234  8.242611       3.810299  3.111867       2.498266  2.387008  0.7301537 1.605809  0.5911569 0.7811993      0.9394631 
1 1 1 12 6  26  o 1.531927  0.4752274 1.860567       2.069649  2.108398       6.069662  1.827961       2.201591  1.701475  0.7814282 1.362379  0.5410492 0.3390965      0.9504548 
1 1 1 12 6  27  o 1.542883  0.4974320 0.6283373      2.765123  4.591321       5.985425  -0.4469374     3.117767  1.856223  0.8202519 1.229544  0.5629754 0.6266789      0.9948640 
1 1 1 12 6  28  o 4.450542  0.3057159 22.53726       2.715023  23.02246       3.988064  22.11814       3.706612  4.478670  0.4452286 4.422415  0.4190710 0.5625486E-01  0.6114319 
1 1 1 12 6  29  o 2.289239  0.3743312 6.436675       1.891141  10.74229       2.788256  2.768538       2.573580  3.043362  0.4580882 1.535116  0.5921576 1.508245       0.7486625 
1 1 1 12 6  30  f 1.459435  0.4212628 2.213765       1.947448  1.964390       2.771121  2.457109       2.737403  1.427068  0.5918553 1.491802  0.5996304 -0.6473458E-01 0.8425255 
1 1 1 12 6  31  o 1.381109  0.4126167 1.673884       1.958099  1.904498       2.621051  1.382620       2.945619  1.396462  0.5770912 1.365755  0.5898949 0.3070688E-01  0.8252335 
1 1 1 12 6  32  o 1.678350  0.4175449 2.087147       1.994020  7.842362       3.349480  -1.072275      2.481707  2.314644  0.6791961 1.042056  0.4858678 1.272588       0.8350897 
1 1 1 12 6  33  o 1.641384  0.5178983 0.1207104      2.415634  -1.713146      2.604886  11.38333       6.455437  1.011586  0.4796794 2.271182  0.9180318 -1.259596      1.035797  
1 1 1 12 6  34  o 1.835513  0.4748579 5.458827       2.669969  7.053794       3.012604  -0.3808360     5.764478  2.208987  0.6429799 1.462039  0.6989543 0.7469490      0.9497159 
1 1 1 12 6  35  o 1.450686  0.4501573 1.690482       2.527025  3.672863       3.794380  0.1103485      3.387617  1.632408  0.6859245 1.268965  0.5831586 0.3634428      0.9003146 
1 1 1 12 6  36  o 2.761791  0.4209476 9.749970       2.221596  7.162009       2.783996  14.28716       3.686235  2.258898  0.6043775 3.264683  0.5861017 -1.005784      0.8418951 
1 1 1 12 6  37  o 1.344716  0.4179082 1.455362       2.228678  -0.3364123E-01 3.427289  2.546312       2.933630  1.241681  0.5762628 1.447752  0.6054008 -0.2060711     0.8358164 
1 1 1 12 6  38  f 1.617548  0.4357696 4.047792       2.031639  4.720914       2.486839  2.696985       3.522876  1.777909  0.5947635 1.457187  0.6370534 0.3207228      0.8715392 
1 1 1 12 6  39  f 1.093107  0.3562354 0.1188377      1.724722  -0.7143346E-01 3.023164  0.2106473      2.100000  1.144158  0.5344059 1.042057  0.4711950 0.1021008      0.7124707 
1 1 1 12 6  40  o 1.646455  0.4140427 3.921780       1.761776  6.728820       2.837608  2.160995       2.247404  2.002208  0.6329384 1.290702  0.5339612 0.7115060      0.8280855 
1 1 1 12 6  41  o 1.219641  0.3823481 1.091086       1.896564  3.134252       2.832661  -0.5689908     2.553329  1.417559  0.5939958 1.021723  0.4815903 0.3958358      0.7646962 
1 1 1 12 7  -38 o 1.073661  0.3627344 -0.8428946     2.184278  -1.543699      3.397580  -0.3491929     2.851698  1.068819  0.5173939 1.078503  0.5085356 -0.9684086E-02 0.7254688 
1 1 1 12 7  -37 o 1.724305  0.4414899 5.138456       2.071829  3.399312       2.978298  6.769208       2.883994  1.455466  0.6094267 1.993144  0.6389463 -0.5376785     0.8829798 
1 1 1 12 7  -36 o 1.501598  0.4289016 3.522401       1.989946  3.495695       2.927241  3.545346       2.713335  1.494439  0.6128656 1.508757  0.6001849 -0.1431811E-01 0.8578031 
1 1 1 12 7  -35 o 1.532508  0.4138710 2.672638       2.121290  6.380514       2.967282  -1.203176      3.033736  1.985189  0.6490774 1.079827  0.5136685 0.9053618      0.8277420 
1 1 1 12 7  -34 o 1.662216  0.4759129 3.929168       2.343705  2.829255       2.876542  6.101265       4.042323  1.474653  0.6064659 1.849778  0.7336017 -0.3751252     0.9518258 
1 1 1 12 7  -33 o 1.201718  0.3952714 -0.3865793     2.302128  0.5779262      2.844521  -2.217734      3.919397  1.230316  0.5530809 1.173120  0.5648533 0.5719543E-01  0.7905427 
1 1 1 12 7  -32 o 1.345056  0.4470995 0.2456880      2.403226  -0.7254984E-02 2.643421  1.450848       5.770021  1.152576  0.5241278 1.537537  0.7244873 -0.3849614     0.8941990 
1 1 1 12 7  -31 o 1.108639  0.3655473 -0.9203284     1.902692  0.1740084      3.124957  -1.565028      2.398542  1.242230  0.5668169 0.9750488 0.4617551 0.2671807      0.7310945 
1 1 1 12 7  -30 o 1.119289  0.3739865 -1.415346      2.188275  -1.554379      3.307862  -1.307152      2.918042  1.142364  0.5413591 1.096215  0.5161337 0.4614913E-01  0.7479730 
1 1 1 12 7  -29 o 1.458687  0.4217833 2.428283       1.946521  0.2756950      4.038960  3.079502       2.221533  1.367256  0.6313677 1.550117  0.5594455 -0.1828614     0.8435665 
1 1 1 12 7  -28 o 1.485725  0.4474909 1.831260       2.041918  4.187279       4.126261  1.067197       2.349806  1.726149  0.7195754 1.245300  0.5321689 0.4808493      0.8949819 
1 1 1 12 7  -27 o 1.346808  0.4138324 1.300270       2.031507  -5.932092      5.635116  2.380646       2.177962  1.259260  0.6212717 1.434357  0.5468552 -0.1750971     0.8276649 
1 1 1 12 7  -26 o 1.050936  0.4763762 -0.3623518     2.161649  0.000000       0.000000  -0.3623518     2.161649  ?         ?         1.050936  0.4763762 ?              ?         
1 1 1 12 7  -25 o 1.456426  0.4603049 1.403089       2.514271  -3.375695      6.401662  2.274688       2.733962  1.443636  0.7014875 1.469216  0.5961857 -0.2557969E-01 0.9206097 
1 1 1 12 7  -24 o 1.868173  0.5787807 2.596953       2.972169  12.44872       7.786903  0.9169333      3.215621  2.371568  0.9885587 1.364778  0.6022459 1.006790       1.157561  
1 1 1 12 7  -23 f 1.690610  0.4634036 3.608298       2.253250  4.255124       3.171030  2.948628       3.202356  1.782503  0.6641248 1.598717  0.6464595 0.1837860      0.9268073 
1 1 1 12 7  -22 o 1.323071  0.5734618 0.9890105      2.803410  0.9890105      2.803410  0.000000       0.000000  1.323071  0.5734618 ?         ?         ?              ?         
1 1 1 12 7  -21 o 1.030268  0.4863204 -1.781901      2.620911  -1.781901      2.620911  0.000000       0.000000  1.030268  0.4863204 ?         ?         ?              ?         
1 1 1 12 7  -20 o 3.867892  0.3181653 16.91708       2.438327  14.13254       3.282966  20.34297       3.641462  3.495025  0.4696627 4.240758  0.4293409 -0.7457328     0.6363307 
1 1 1 12 7  -19 o 2.190269  0.4691019 6.458314       2.234045  7.489500       3.314874  5.600179       3.023961  2.342762  0.6723250 2.037777  0.6543740 0.3049850      0.9382038 
1 1 1 12 7  -18 o 1.772019  0.4561154 3.844433       2.110756  5.080966       3.146156  2.832287       2.846420  1.952596  0.6688980 1.591442  0.6202745 0.3611548      0.9122307 
1 1 1 12 7  -17 o 2.843986  0.4168509 9.933386       2.289834  11.45223       3.393687  8.664005       3.102496  3.060772  0.5755100 2.627201  0.6031971 0.4335713      0.8337017 
1 1 1 12 7  -16 o 3.296227  0.3706699 12.70582       2.373579  12.18037       3.490309  13.15789       3.237431  3.180045  0.5697070 3.412410  0.4743614 -0.2323644     0.7413399 
1 1 1 12 7  -15 o 1.722915  0.4239987 3.039941       1.957950  5.707239       2.887085  0.7685124      2.664240  2.127419  0.6322510 1.318411  0.5651179 0.8090075      0.8479974 
1 1 1 12 7  -14 o 1.588462  0.3533176 1.187724       1.850813  -4.864313      2.743783  6.240647       2.507092  0.8911218 0.4384587 2.285802  0.5541548 -1.394680      0.7066353 
1 1 1 12 7  -13 o 1.369125  0.3901596 0.9453400      1.808876  -1.371248      2.652965  2.957973       2.472801  1.104082  0.5104916 1.634169  0.5901663 -0.5300870     0.7803192 
1 1 1 12 7  -12 o 3.668872  0.3378110 14.85717       2.469967  16.66536       3.614810  13.27360       3.382839  3.886800  0.4650111 3.450945  0.4901323 0.4358556      0.6756219 
1 1 1 12 7  -11 o 0.9712258 0.4586176 -2.080847      2.334683  -2.080847      2.334683  0.000000       0.000000  0.9712258 0.4586176 ?         ?         ?              ?         
1 1 1 12 7  -10 o 1.243638  0.3837312 0.1884485      1.798301  -0.4136132E-03 2.647419  0.3502414      2.450360  1.243064  0.5476010 1.244212  0.5377097 -0.1147866E-02 0.7674624 
1 1 1 12 7  -9  o 1.970573  0.4386398 3.761498       2.102612  8.147256       3.411100  1.073993       2.670219  2.564142  0.6609631 1.377004  0.5768426 1.187138       0.8772796 
1 1 1 12 7  -8  f 1.893983  0.4488839 4.315730       1.997404  3.461796       3.422180  4.756938       2.459873  1.788670  0.6846371 1.999296  0.5807401 -0.2106259     0.8977678 
1 1 1 12 7  -7  o 0.9957647 0.4783590 -3.268543      2.773385  -3.268543      2.773385  0.000000       0.000000  0.9957647 0.4783590 ?         ?         ?              ?         
1 1 1 12 7  -6  o 1.800587  0.6899076 3.515773       3.477307  0.000000       0.000000  3.515773       3.477307  ?         ?         1.800587  0.6899076 ?              ?         
1 1 1 12 7  -5  o 1.933599  0.5076185 4.422113       2.627326  5.087278       3.263535  3.196992       4.429077  2.036652  0.6813409 1.830546  0.7526491 0.2061067      1.015237  
1 1 1 12 7  -4  f 1.356481  0.5627565 1.119072       2.506458  0.000000       0.000000  1.119072       2.506458  ?         ?         1.356481  0.5627565 ?              ?         
1 1 1 12 7  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 7  -2  o 1.002710  0.4602290 -1.071866      2.101016  0.000000       0.000000  -1.071866      2.101016  ?         ?         1.002710  0.4602290 ?              ?         
1 1 1 12 7  -1  o 3.361997  0.4279923 14.13547       2.424292  15.23531       2.860790  11.33350       4.566188  3.782572  0.3781541 2.941422  0.7679251 0.8411493      0.8559846 
1 1 1 12 7  0   o 4.059947  0.4135509 21.19955       2.456201  15.18289       5.155046  22.96660       2.793699  3.420771  0.7718391 4.699123  0.2972575 -1.278352      0.8271019 
1 1 1 12 7  1   o 1.594230  0.4829978 0.9475889      2.893294  -1.786560      4.235547  3.339549       3.961643  1.378371  0.6400208 1.810088  0.7235475 -0.4317172     0.9659957 
1 1 1 12 7  2   o 1.454340  0.4359398 1.230610       1.806031  1.428250       4.214494  1.186152       1.998865  1.631860  0.7052142 1.276819  0.5126860 0.3550411      0.8718796 
1 1 1 12 7  3   o 1.831325  0.5266446 3.317137       3.022708  3.112975       4.459137  3.490706       4.111502  1.823288  0.7530363 1.839362  0.7364474 -0.1607418E-01 1.053289  
1 1 1 12 7  4   o 1.598258  0.4585553 2.078330       1.920883  2.590512       4.389860  1.957039       2.136254  1.763917  0.7393084 1.432600  0.5426922 0.3313174      0.9171106 
1 1 1 12 7  5   o 3.629402  0.4636817 17.10050       3.105690  9.985065       4.720137  22.53255       4.124160  2.718416  0.8085407 4.540388  0.4541639 -1.821971      0.9273634 
1 1 1 12 7  6   o 1.850005  0.4830503 2.623343       1.900739  7.186863       4.573536  1.670573       2.089758  2.324648  0.8059376 1.375362  0.5327429 0.9492861      0.9661006 
1 1 1 12 7  7   o 2.981922  0.6163575 10.64648       3.554374  0.000000       0.000000  10.64648       3.554374  ?         ?         2.981922  0.6163575 ?              ?         
1 1 1 12 7  8   o 1.787343  0.4144058 3.717397       1.730002  3.055695       2.524661  4.303144       2.375344  1.666442  0.5969704 1.908243  0.5749390 -0.2418016     0.8288115 
1 1 1 12 7  9   o 1.567554  0.4008328 2.603522       1.618406  2.293811       2.284520  2.915549       2.293046  1.509452  0.5634408 1.625657  0.5702651 -0.1162044     0.8016657 
1 1 1 12 7  10  f 2.073103  0.8014669 5.272124       4.722646  5.272124       4.722646  0.000000       0.000000  2.073103  0.8014669 ?         ?         ?              ?         
1 1 1 12 7  11  o 1.516387  0.6237747 1.749995       3.043961  0.000000       0.000000  1.749995       3.043961  ?         ?         1.516387  0.6237747 ?              ?         
1 1 1 12 7  12  f 1.712450  0.7448502 1.792662       4.762813  1.792662       4.762813  0.000000       0.000000  1.712450  0.7448502 ?         ?         ?              ?         
1 1 1 12 7  13  o 1.035089  0.4726331 -0.9022955     2.177557  0.000000       0.000000  -0.9022955     2.177557  ?         ?         1.035089  0.4726331 ?              ?         
1 1 1 12 7  14  o 1.911626  0.4708923 4.440928       2.149284  4.538185       3.667884  4.390070       2.652356  1.924646  0.7148187 1.898606  0.6131822 0.2604020E-01  0.9417846 
1 1 1 12 7  15  o 1.950141  0.4861214 4.587497       2.965827  -3.117230      5.374233  7.961535       3.556418  1.433551  0.6824262 2.466731  0.6924958 -1.033180      0.9722427 
1 1 1 12 7  16  o 1.470948  0.6422535 1.037143       3.570517  1.037143       3.570517  0.000000       0.000000  1.470948  0.6422535 ?         ?         ?              ?         
1 1 1 12 7  17  o 2.080068  0.9252291 6.161594       7.738097  6.161594       7.738097  0.000000       0.000000  2.080068  0.9252291 ?         ?         ?              ?         
1 1 1 12 7  18  o 1.624444  0.4769032 1.881756       3.068047  -8.125502      6.168807  5.170627       3.536446  1.296919  0.6417288 1.951968  0.7056422 -0.6550496     0.9538064 
1 1 1 12 7  19  o 2.156629  0.5794235 5.352582       2.900795  12.66674       6.435186  3.487388       3.249683  2.619506  0.9511231 1.693751  0.6620359 0.9257551      1.158847  
1 1 1 12 7  20  o 2.093534  0.5547920 6.489087       2.969157  7.341985       5.697661  6.171123       3.478866  2.104529  0.8581189 2.082538  0.7034263 0.2199125E-01  1.109584  
1 1 1 12 7  21  o 1.815345  0.4873954 4.399275       3.012037  -4.918980      6.401546  7.048771       3.413495  1.402515  0.6858664 2.228174  0.6926792 -0.8256589     0.9747908 
1 1 1 12 7  22  o 1.381932  0.4469554 -0.4238504E-01 2.812475  -2.114261      4.509526  1.276528       3.597967  1.315577  0.6259460 1.448287  0.6381755 -0.1327106     0.8939108 
1 1 1 12 7  23  o 1.710539  0.4814531 3.546498       2.557784  5.290220       3.602516  1.773950       3.632171  1.923770  0.7096224 1.497308  0.6508643 0.4264619      0.9629062 
1 1 1 12 7  24  o 1.556815  0.4608625 2.620329       2.233454  -2.593207      6.418583  3.338551       2.382333  1.482480  0.7160652 1.631150  0.5803684 -0.1486701     0.9217249 
1 1 1 12 7  25  o 2.727560  0.4816070 11.85486       2.939760  6.370874       5.147403  14.50944       3.581274  1.985460  0.8132884 3.469659  0.5160844 -1.484199      0.9632139 
1 1 1 12 7  26  o 3.151710  0.3738091 11.37448       2.151532  14.76005       3.931873  9.927447       2.570529  3.368049  0.6059842 2.935371  0.4378542 0.4326785      0.7476183 
1 1 1 12 7  27  o 1.438956  0.4670776 0.8140595E-01  3.303938  2.845260       3.814501  -8.219871      6.610780  1.589618  0.6786402 1.288293  0.6419451 0.3013248      0.9341552 
1 1 1 12 7  28  o 1.724151  0.3930862 3.221738       2.136075  -2.806753      3.308478  7.530995       2.797210  1.074991  0.5179482 2.373311  0.5914361 -1.298320      0.7861724 
1 1 1 12 7  29  o 1.446522  0.4460033 1.349224       2.766348  3.834471       3.159531  -6.813511      5.726058  1.668419  0.6526078 1.224625  0.6080943 0.4437937      0.8920065 
1 1 1 12 7  30  o 1.396987  0.4305822 1.677107       2.259637  2.799450       2.449343  -4.737841      5.855760  1.496653  0.5775853 1.297320  0.6387483 0.1993337      0.8611645 
1 1 1 12 7  31  o 2.555073  0.4467446 8.961727       2.266904  7.178984       2.962156  11.48166       3.521745  2.236568  0.6334459 2.873577  0.6301343 -0.6370084     0.8934892 
1 1 1 12 7  32  o 1.022251  0.3454111 -1.953802      1.945018  -2.280739      2.542953  -1.492901      3.019327  0.9511513 0.4572213 1.093350  0.5178648 -0.1421984     0.6908221 
1 1 1 12 7  33  o 1.374572  0.4374827 1.331532       2.506108  1.291497       3.865395  1.360565       3.291675  1.395576  0.6343095 1.353568  0.6026740 0.4200816E-01  0.8749654 
1 1 1 12 7  34  o 2.137235  0.3735715 7.011580       2.157061  10.90781       2.724479  0.4665808      3.531148  2.990000  0.4555986 1.284471  0.5921592 1.705528       0.7471429 
1 1 1 12 7  35  o 1.971052  0.4833428 6.963623       2.498844  8.381855       3.245499  4.898885       3.915978  2.277018  0.6686889 1.665086  0.6980948 0.6119318      0.9666857 
1 1 1 12 7  36  o 1.198047  0.4230329 -3.345093      3.233042  1.417986       6.422249  -4.961915      3.741748  1.418569  0.6922614 0.9775259 0.4864170 0.4410431      0.8460658 
1 1 1 12 7  37  o 1.640212  0.4769310 5.348675       2.579033  3.753971       6.768434  5.619537       2.789473  1.472545  0.7168535 1.807880  0.6292646 -0.3353351     0.9538621 
1 1 1 12 7  38  o 1.253545  0.4425480 -2.475002      2.827105  7.653542       6.578305  -4.769474      3.130992  1.624372  0.7678908 0.8827175 0.4401576 0.7416542      0.8850960 
1 1 1 12 8  -34 o 1.312138  0.3918322 1.970539       1.962712  -0.7651521     3.009492  3.995309       2.589092  1.069405  0.5095177 1.554872  0.5954171 -0.4854667     0.7836643 
1 1 1 12 8  -33 o 1.375017  0.4637475 0.6240931      2.508277  -0.9728670     2.752000  8.460946       6.096382  1.027403  0.4888783 1.722631  0.7881910 -0.6952275     0.9274950 
1 1 1 12 8  -32 o 2.217553  0.5068530 9.354894       2.662049  10.11189       3.413524  8.179938       4.252733  2.479822  0.6716623 1.955285  0.7592561 0.5245374      1.013706  
1 1 1 12 8  -31 o 1.334544  0.4664008 -2.730447      2.972382  -5.105209      3.298010  7.545311       6.860390  0.9214020 0.4581924 1.747686  0.8125138 -0.8262838     0.9328017 
1 1 1 12 8  -30 o 1.170788  0.3820714 -1.569378      2.277244  2.486584       3.200975  -5.725879      3.240406  1.442762  0.6189530 0.8988137 0.4481198 0.5439485      0.7641428 
1 1 1 12 8  -29 o 1.666429  0.4480943 3.540244       2.167752  6.608085       3.351742  1.334247       2.842212  2.027641  0.6904271 1.305216  0.5713706 0.7224244      0.8961886 
1 1 1 12 8  -28 o 2.255656  0.3692845 7.482554       1.961890  2.237208       3.097255  10.99744       2.535394  1.437984  0.6126512 3.073327  0.4124835 -1.635343      0.7385690 
1 1 1 12 8  -27 f 1.368553  0.3975647 1.947144       1.803596  0.6531426      2.875935  2.785983       2.315533  1.252596  0.5601072 1.484509  0.5643676 -0.2319136     0.7951294 
1 1 1 12 8  -26 o 1.235589  0.3907999 0.2371250      1.984719  1.924291       3.031795  -1.028124      2.625481  1.407638  0.6030877 1.063540  0.4971753 0.3440980      0.7815997 
1 1 1 12 8  -25 o 1.922368  0.4675105 6.115788       2.980783  -5.756107      6.755776  8.985639       3.321580  1.344228  0.6662813 2.500509  0.6559981 -1.156281      0.9350210 
1 1 1 12 8  -24 f 1.755293  0.6459723 4.379914       2.982699  0.000000       0.000000  4.379914       2.982699  ?         ?         1.755293  0.6459723 ?              ?         
1 1 1 12 8  -23 o 1.654482  0.5353642 2.648252       3.009792  4.805108       8.699928  2.355011       3.207876  1.820006  0.8669105 1.488958  0.6284309 0.3310483      1.070728  
1 1 1 12 8  -22 f 1.529826  0.4224403 2.021199       2.084957  5.332709       3.075979  -0.7933510     2.835795  1.924696  0.6613067 1.134956  0.5258295 0.7897400      0.8448806 
1 1 1 12 8  -21 o 4.462441  0.3043705 22.73518       2.706458  21.02972       3.642117  24.83824       4.044438  4.284036  0.4250802 4.640846  0.4357436 -0.3568106     0.6087410 
1 1 1 12 8  -20 o 1.815064  0.4457919 4.226250       2.150676  1.837240       2.999322  6.754585       3.085542  1.432365  0.6062708 2.197764  0.6537258 -0.7653986     0.8915839 
1 1 1 12 8  -19 o 1.238441  0.3839261 -0.2622223     1.985495  2.413481       2.781619  -3.041549      2.834970  1.492528  0.6028561 0.9843541 0.4755645 0.5081739      0.7678522 
1 1 1 12 8  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 8  -17 o 1.544713  0.4346921 2.711529       2.008752  2.374315       3.140273  2.945074       2.613365  1.520422  0.6302653 1.569005  0.5988275 -0.4858291E-01 0.8693841 
1 1 1 12 8  -16 o 2.821088  0.4304531 10.68831       2.502333  5.928827       3.548019  15.39882       3.529719  2.023993  0.7093905 3.618184  0.4877750 -1.594191      0.8609061 
1 1 1 12 8  -15 o 1.269767  0.3934733 -0.8365399     2.037006  3.128270       3.171003  -3.622169      2.657952  1.623334  0.6478642 0.9161996 0.4467179 0.7071346      0.7869465 
1 1 1 12 8  -14 f 1.627257  0.4322045 2.299587       2.197824  6.137383       3.218531  -1.053612      3.008476  2.092682  0.6754229 1.161831  0.5394504 0.9308513      0.8644090 
1 1 1 12 8  -13 o 1.869713  0.4787951 4.591166       2.257441  5.973712       3.644525  3.730543       2.875462  2.031447  0.7183617 1.707980  0.6331946 0.3234676      0.9575901 
1 1 1 12 8  -12 o 2.039006  0.4972884 5.865159       2.443083  6.368470       3.727475  5.486113       3.234758  2.090367  0.7274206 1.987644  0.6782642 0.1027229      0.9945769 
1 1 1 12 8  -11 o 1.527507  0.4620848 1.781646       2.491043  3.350496       3.859722  0.6616496      3.261170  1.695607  0.7004738 1.359407  0.6028481 0.3362000      0.9241695 
1 1 1 12 8  -10 o 0.9837334 0.4744936 -3.081789      2.794468  -3.081789      2.794468  0.000000       0.000000  0.9837334 0.4744936 ?         ?         ?              ?         
1 1 1 12 8  -9  o 0.9883156 0.4683317 -2.004940      2.474972  0.000000       0.000000  -2.004940      2.474972  ?         ?         0.9883156 0.4683317 ?              ?         
1 1 1 12 8  -8  o 3.958847  0.5332374 18.58071       4.222010  18.58071       4.222010  0.000000       0.000000  3.958847  0.5332374 ?         ?         ?              ?         
1 1 1 12 8  -7  o 2.567613  0.5026968 7.805309       2.489069  0.000000       0.000000  7.805309       2.489069  ?         ?         2.567613  0.5026968 ?              ?         
1 1 1 12 8  -6  o 1.836421  0.7876989 3.780108       5.182666  0.000000       0.000000  3.780108       5.182666  ?         ?         1.836421  0.7876989 ?              ?         
1 1 1 12 8  -5  o 2.157077  0.5216677 6.436253       2.701157  5.755807       3.659236  7.250973       4.004034  2.054452  0.7204031 2.259701  0.7546974 -0.2052491     1.043335  
1 1 1 12 8  -4  o 1.795927  0.6891633 3.939723       3.473084  3.939723       3.473084  0.000000       0.000000  1.795927  0.6891633 ?         ?         ?              ?         
1 1 1 12 8  -3  o 1.156233  0.5598691 -4.304644      3.985412  0.000000       0.000000  -4.304644      3.985412  ?         ?         1.156233  0.5598691 ?              ?         
1 1 1 12 8  -2  o 2.118809  0.6076955 5.669216       2.708922  5.669216       2.708922  0.000000       0.000000  2.118809  0.6076955 ?         ?         ?              ?         
1 1 1 12 8  -1  o 1.610402  0.4576670 2.407046       1.941836  3.520157       4.197608  2.103979       2.190294  1.783483  0.7329405 1.437320  0.5483015 0.3461627      0.9153340 
1 1 1 12 8  0   o 1.740870  0.4771318 3.544231       2.425043  1.625826       4.284665  4.448402       2.941522  1.603683  0.7017926 1.878058  0.6466112 -0.2743752     0.9542635 
1 1 1 12 8  1   o 2.399338  0.4764559 7.404927       2.348542  8.655001       3.699166  6.560803       3.039761  2.542585  0.7036034 2.256092  0.6426376 0.2864926      0.9529118 
1 1 1 12 8  2   o 1.745677  0.4083971 3.744376       1.774425  1.924488       2.800539  4.964985       2.293546  1.475446  0.6016146 2.015908  0.5524604 -0.5404624     0.8167942 
1 1 1 12 8  3   o 2.203581  0.4320937 6.019089       1.936693  6.931553       3.096906  5.433057       2.481880  2.313831  0.6450282 2.093332  0.5751160 0.2204983      0.8641874 
1 1 1 12 8  4   o 1.662794  0.4441592 3.174706       1.812252  1.836152       4.449390  3.440933       1.984306  1.629889  0.7141594 1.695698  0.5282857 -0.6580818E-01 0.8883184 
1 1 1 12 8  5   o 2.148631  0.4167011 6.157679       2.063825  2.765526       3.218728  8.525951       2.689444  1.619684  0.6505025 2.677577  0.5209661 -1.057894      0.8334022 
1 1 1 12 8  6   o 1.210673  0.5679713 -1.793172      3.478969  0.000000       0.000000  -1.793172      3.478969  ?         ?         1.210673  0.5679713 ?              ?         
1 1 1 12 8  7   o 1.710413  0.4639415 3.551420       2.327556  0.5436041      4.539515  4.624182       2.711036  1.521644  0.6899855 1.899183  0.6203923 -0.3775388     0.9278829 
1 1 1 12 8  8   o 4.213495  0.3741208 19.37521       3.152712  0.000000       0.000000  19.37521       3.152712  ?         ?         4.213495  0.3741208 ?              ?         
1 1 1 12 8  9   o 1.640920  0.7233205 2.149874       4.626228  2.149874       4.626228  0.000000       0.000000  1.640920  0.7233205 ?         ?         ?              ?         
1 1 1 12 8  10  o 1.536327  0.4778508 1.608799       2.742242  1.780740       4.651023  1.517178       3.395142  1.606579  0.7157785 1.466075  0.6332666 0.1405035      0.9557015 
1 1 1 12 8  11  o 1.916458  0.7613351 5.196754       4.360557  5.196754       4.360557  0.000000       0.000000  1.916458  0.7613351 ?         ?         ?              ?         
1 1 1 12 8  12  o 2.321351  0.6027995 7.015717       2.823479  0.000000       0.000000  7.015717       2.823479  ?         ?         2.321351  0.6027995 ?              ?         
1 1 1 12 8  13  o 1.499621  0.4599953 1.617018       2.135368  3.063973       4.737307  1.248059       2.392174  1.699321  0.7409358 1.299921  0.5453409 0.3994004      0.9199905 
1 1 1 12 8  14  o 1.824455  0.4919485 4.581372       2.629846  2.330218       4.374213  5.855691       3.291065  1.611526  0.7070568 2.037383  0.6841958 -0.4258572     0.9838970 
1 1 1 12 8  15  o 1.468809  0.6386586 1.591718       3.499211  0.000000       0.000000  1.591718       3.499211  ?         ?         1.468809  0.6386586 ?              ?         
1 1 1 12 8  16  o 1.493917  0.4801624 0.9588661      2.770312  1.767821       5.576030  0.6937468      3.192152  1.644743  0.7530118 1.343090  0.5959838 0.3016524      0.9603247 
1 1 1 12 8  17  f 1.483501  0.4841395 0.6329907      3.082681  -1.393383      6.402318  1.244564       3.517239  1.534071  0.7342561 1.432932  0.6312149 0.1011397      0.9682790 
1 1 1 12 8  18  o 1.819520  0.8432044 3.688610       7.298845  3.688610       7.298845  0.000000       0.000000  1.819520  0.8432044 ?         ?         ?              ?         
1 1 1 12 8  19  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 8  20  o 1.083698  0.5366806 -6.519707      4.348438  0.000000       0.000000  -6.519707      4.348438  ?         ?         1.083698  0.5366806 ?              ?         
1 1 1 12 8  21  o 2.042732  0.4815382 5.973989       2.659522  2.025172       3.872323  9.499715       3.659000  1.519822  0.6660782 2.565641  0.6955975 -1.045819      0.9630764 
1 1 1 12 8  22  o 1.736512  0.5003228 4.182483       3.105314  -2.844975      6.630087  6.157288       3.514651  1.456210  0.7090302 2.016814  0.7060933 -0.5606035     1.000646  
1 1 1 12 8  23  o 1.818446  0.4888079 4.375326       2.634724  7.786823       3.903452  1.520432       3.570848  2.205951  0.7451164 1.430942  0.6328779 0.7750088      0.9776159 
1 1 1 12 8  24  o 3.629594  0.3981120 16.48642       2.835115  18.97301       4.559480  14.91895       3.620047  3.791848  0.6012213 3.467340  0.5220208 0.3245082      0.7962241 
1 1 1 12 8  25  f 1.347489  0.4305236 0.7967902      2.450133  1.274105       3.724958  0.4327994      3.252851  1.408359  0.6330359 1.286620  0.5836675 0.1217390      0.8610471 
1 1 1 12 8  26  o 1.579561  0.5005661 2.789311       3.185409  3.334175       3.740951  1.352509       6.074861  1.599556  0.6770663 1.559566  0.7374598 0.3999043E-01  1.001132  
1 1 1 12 8  27  o 1.591245  0.5296416 1.859974       4.449842  4.046787       5.766434  -1.359295      6.996488  1.693950  0.7717834 1.488539  0.7255560 0.2054110      1.059283  
1 1 1 12 8  28  o 1.505654  0.5123426 -0.9687819     4.379536  -5.228297      5.669812  5.332022       6.895830  1.248875  0.6174611 1.762434  0.8177540 -0.5135592     1.024685  
1 1 1 12 8  29  o 1.528057  0.4969395 2.029092       3.073616  1.076992       3.560553  4.813431       6.088879  1.348765  0.6113818 1.707350  0.7835863 -0.3585855     0.9938789 
1 1 1 12 8  30  o 1.294971  0.4192127 -1.614457      2.552879  4.677174       4.012769  -5.892313      3.308839  1.685693  0.7066985 0.9042498 0.4511479 0.7814427      0.8384254 
1 1 1 12 8  31  o 1.270476  0.4128346 -1.792507      2.520419  4.963207       3.956182  -6.407670      3.269898  1.672453  0.7014512 0.8684983 0.4355408 0.8039549      0.8256691 
1 1 1 12 8  32  o 1.290679  0.3980326 1.827104       1.934377  1.889562       2.749005  1.765849       2.722433  1.298388  0.5653170 1.282969  0.5604787 0.1541984E-01  0.7960652 
1 1 1 12 8  33  o 1.419836  0.4584201 2.846131       2.605807  2.798711       2.875413  3.064022       6.163661  1.389042  0.5910149 1.450629  0.7009262 -0.6158721E-01 0.9168403 
1 1 1 12 8  34  o 1.455430  0.4490543 2.521634       2.343289  0.3572268      2.846788  7.069611       4.126622  1.133488  0.5257488 1.777372  0.7281396 -0.6438835     0.8981087 
1 1 1 12 9  -30 o 1.133026  0.4003902 -2.179090      2.749559  -2.108951      2.988297  -2.566185      7.020225  0.9845380 0.4786052 1.281513  0.6420173 -0.2969755     0.8007804 
1 1 1 12 9  -29 o 1.250887  0.4102750 0.9681082      2.394486  -0.1181411     3.098015  2.579875       3.773722  1.126910  0.5309589 1.374863  0.6256076 -0.2479527     0.8205500 
1 1 1 12 9  -28 o 2.173605  0.4360924 7.695052       2.006960  7.022843       3.251541  8.108763       2.550853  1.963259  0.6796102 2.383950  0.5466592 -0.4206910     0.8721848 
1 1 1 12 9  -27 o 0.9546553 0.3310786 -3.264361      2.145442  -2.347729      3.112932  -4.093699      2.960994  1.010483  0.4905853 0.8988281 0.4447228 0.1116545      0.6621573 
1 1 1 12 9  -26 f 1.581507  0.5052792 3.192918       2.832462  7.957170       6.205850  1.939288       3.183381  1.805676  0.8138390 1.357338  0.5990779 0.4483384      1.010558  
1 1 1 12 9  -25 o 1.772981  0.4331976 4.515147       2.192774  7.658674       3.024877  1.033753       3.183286  2.252247  0.6408957 1.293714  0.5830038 0.9585327      0.8663952 
1 1 1 12 9  -24 o 1.063914  0.3608350 -2.065021      2.204760  -1.675480      3.221092  -2.408398      3.024215  1.102425  0.5257674 1.025403  0.4943442 0.7702255E-01  0.7216700 
1 1 1 12 9  -23 o 1.213637  0.4342997 -3.133876      2.608815  -2.848618      8.322277  -3.164962      2.747287  1.491966  0.7395083 0.9353074 0.4556230 0.5566581      0.8685994 
1 1 1 12 9  -22 o 1.443751  0.6946753 -0.6752939     5.903488  -0.6752939     5.903488  0.000000       0.000000  1.443751  0.6946753 ?         ?         ?              ?         
1 1 1 12 9  -21 o 1.302545  0.4306976 -0.2386687     2.751402  -5.527145      5.859909  1.256938       3.116265  1.264145  0.6255020 1.340944  0.5922405 -0.7679868E-01 0.8613952 
1 1 1 12 9  -20 o 2.420206  0.4639298 8.430711       2.388683  5.855588       3.219137  11.58576       3.563226  1.958117  0.6763070 2.882295  0.6352419 -0.9241781     0.9278595 
1 1 1 12 9  -19 o 1.482129  0.6258986 2.446884       3.184939  0.000000       0.000000  2.446884       3.184939  ?         ?         1.482129  0.6258986 ?              ?         
1 1 1 12 9  -18 o 1.179898  0.3825260 -0.9432661     2.173347  -3.800737      3.187292  1.539919       2.971225  0.9937070 0.4855278 1.366089  0.5912420 -0.3723823     0.7650519 
1 1 1 12 9  -17 o 1.567141  0.4629456 2.535900       2.411605  5.015073       3.841530  0.9233699      3.098167  1.814081  0.7165079 1.320201  0.5864224 0.4938806      0.9258913 
1 1 1 12 9  -16 o 1.874732  0.5101699 5.449062       2.747529  4.390273       4.187495  6.249438       3.640797  1.744937  0.7259389 2.004528  0.7170120 -0.2595911     1.020340  
1 1 1 12 9  -15 o 1.501886  0.4581764 1.541113       2.725673  -1.928806      4.005565  4.533369       3.719662  1.232578  0.5874156 1.771194  0.7033104 -0.5386161     0.9163529 
1 1 1 12 9  -14 o 1.047635  0.5121195 -4.216245      3.558557  -4.216245      3.558557  0.000000       0.000000  1.047635  0.5121195 ?         ?         ?              ?         
1 1 1 12 9  -13 o 1.443576  0.4189222 1.770195       2.102680  -0.6799706     3.122362  3.803428       2.844324  1.195869  0.5532418 1.691282  0.6292111 -0.4954128     0.8378443 
1 1 1 12 9  -12 f 1.477422  0.4408605 0.7431684      2.359268  5.201454       3.757028  -2.159528      3.031526  1.879898  0.7178759 1.074947  0.5119433 0.8049513      0.8817209 
1 1 1 12 9  -11 o 1.358149  0.6286871 -0.2635772     4.040766  -0.2635772     4.040766  0.000000       0.000000  1.358149  0.6286871 ?         ?         ?              ?         
1 1 1 12 9  -10 o 1.344849  0.6076842 0.4055744      3.485712  0.000000       0.000000  0.4055744      3.485712  ?         ?         1.344849  0.6076842 ?              ?         
1 1 1 12 9  -9  o 1.834251  0.6124720 4.498068       2.637081  0.000000       0.000000  4.498068       2.637081  ?         ?         1.834251  0.6124720 ?              ?         
1 1 1 12 9  -8  o 1.484069  0.4320090 2.169521       1.924252  2.753869       3.568998  1.930041       2.284778  1.588433  0.6662288 1.379706  0.5501512 0.2087269      0.8640180 
1 1 1 12 9  -7  f 1.272122  0.4030719 0.5539627E-01  2.210975  -2.885650      3.780100  1.584746       2.725875  1.164748  0.5592536 1.379497  0.5806058 -0.2147492     0.8061438 
1 1 1 12 9  -6  o 2.146773  0.4338666 6.922613       2.234455  2.718569       4.052110  8.759514       2.678493  1.617642  0.6952539 2.675904  0.5192136 -1.058262      0.8677331 
1 1 1 12 9  -5  o 2.095758  0.7533212 6.704310       4.023529  6.704310       4.023529  0.000000       0.000000  2.095758  0.7533212 ?         ?         ?              ?         
1 1 1 12 9  -4  f 1.837373  0.5105984 4.690748       2.775569  5.616590       3.881497  3.721955       3.970511  1.954522  0.7334738 1.720223  0.7105343 0.2342994      1.021197  
1 1 1 12 9  -3  o 2.407397  0.4067739 7.310441       1.915485  8.364774       2.957892  6.548944       2.513781  2.543071  0.5925460 2.271723  0.5574489 0.2713482      0.8135478 
1 1 1 12 9  -2  o 1.472152  0.4732718 0.4916703      3.057191  2.336151       4.503816  -1.084431      4.163280  1.614721  0.7126303 1.329582  0.6229790 0.2851382      0.9465436 
1 1 1 12 9  -1  o 2.182407  0.5039634 6.700713       2.445296  5.950692       3.033085  8.093427       4.133128  2.074757  0.6542165 2.290056  0.7667574 -0.2152996     1.007927  
1 1 1 12 9  0   o 1.752736  0.4458793 3.804116       2.427370  6.615346       3.037509  -1.163635      4.037841  2.196870  0.6474072 1.308601  0.6132676 0.8882691      0.8917585 
1 1 1 12 9  1   o 1.840521  0.5187345 4.747785       2.984588  2.715575       4.837455  5.996815       3.792444  1.666343  0.7368235 2.014698  0.7303649 -0.3483554     1.037469  
1 1 1 12 9  2   f 1.541783  0.6126873 2.694679       2.824856  2.694679       2.824856  0.000000       0.000000  1.541783  0.6126873 ?         ?         ?              ?         
1 1 1 12 9  3   o 2.111070  0.4382917 6.039878       2.028879  4.632840       2.933722  7.329718       2.808884  1.848891  0.6452286 2.373249  0.5933621 -0.5243572     0.8765835 
1 1 1 12 9  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 9  5   o 1.766032  0.4567004 4.161414       2.209940  5.365559       2.884098  2.448975       3.439366  1.981696  0.6393453 1.550368  0.6523333 0.4313279      0.9134008 
1 1 1 12 9  6   o 1.338570  0.4005742 1.128073       1.911680  -0.2456063     2.709022  2.490655       2.698058  1.175233  0.5329491 1.501906  0.5981672 -0.3266732     0.8011484 
1 1 1 12 9  7   o 1.991597  0.4398073 4.726617       2.230889  1.253618       2.958983  9.300827       3.395847  1.367470  0.5909324 2.615725  0.6515526 -1.248255      0.8796147 
1 1 1 12 9  8   o 2.348185  0.5396832 8.364375       2.877170  9.922470       4.449713  7.244930       3.771696  2.501601  0.7927858 2.194770  0.7324769 0.3068314      1.079366  
1 1 1 12 9  9   o 1.802083  0.5288675 4.486407       3.149886  3.791367       4.659329  5.071433       4.274705  1.738789  0.7463747 1.865377  0.7494853 -0.1265879     1.057735  
1 1 1 12 9  10  o 1.662526  0.4861424 2.974894       2.331050  5.098200       4.704003  2.283765       2.683743  1.860446  0.7713170 1.464605  0.5919524 0.3958415      0.9722847 
1 1 1 12 9  11  o 1.353274  0.4281476 0.8924953      2.199656  -1.144236      4.701945  1.463127       2.488792  1.377149  0.6504635 1.329398  0.5569009 0.4775107E-01  0.8562951 
1 1 1 12 9  12  o 0.9908414 0.4972921 -9.080446      4.305541  -9.080446      4.305541  0.000000       0.000000  0.9908414 0.4972921 ?         ?         ?              ?         
1 1 1 12 9  13  f 1.611304  0.4999206 2.560164       3.026600  3.977715       4.814379  1.633836       3.891824  1.738479  0.7525088 1.484129  0.6583412 0.2543504      0.9998413 
1 1 1 12 9  14  o 2.096224  0.6968524 6.566696       3.414952  0.000000       0.000000  6.566696       3.414952  ?         ?         2.096224  0.6968524 ?              ?         
1 1 1 12 9  15  o 2.068950  0.5290821 7.000990       2.907507  5.498414       4.572715  8.020744       3.767068  1.865499  0.7656237 2.272400  0.7304327 -0.4069011     1.058164  
1 1 1 12 9  16  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 9  17  o 1.421743  0.6846226 -1.593843      5.760628  -1.593843      5.760628  0.000000       0.000000  1.421743  0.6846226 ?         ?         ?              ?         
1 1 1 12 9  18  o 1.453931  0.4895379 -0.1424088     3.735585  -1.199425      6.806905  0.3131354      4.468628  1.501786  0.7282669 1.406076  0.6543826 0.9570992E-01  0.9790757 
1 1 1 12 9  19  o 1.462037  0.4965323 -1.266104      3.750461  4.142766       6.731990  -3.700403      4.516242  1.729895  0.8044531 1.194179  0.5822649 0.5357159      0.9930645 
1 1 1 12 9  20  o 1.711802  0.5095315 4.362897       2.972516  4.582238       4.118778  4.124469       4.294256  1.735308  0.7207800 1.688297  0.7203926 0.4701126E-01  1.019063  
1 1 1 12 9  21  o 1.983620  0.5111800 5.429523       3.077228  0.3148351      4.146251  11.70151       4.591435  1.364691  0.6335211 2.602549  0.8024158 -1.237858      1.022360  
1 1 1 12 9  22  o 1.584706  0.4470887 2.705087       2.590713  -2.724776      4.154797  6.159329       3.313842  1.185313  0.5733903 1.984099  0.6861318 -0.7987868     0.8941774 
1 1 1 12 9  23  o 1.267018  0.4134511 -0.1654742     2.333704  1.890828       3.873523  -1.337160      2.923938  1.449585  0.6489802 1.084451  0.5124372 0.3651347      0.8269022 
1 1 1 12 9  24  o 1.547119  0.4776467 2.228615       3.440626  5.994496       3.903296  -10.89164      7.285668  1.866374  0.7266543 1.227865  0.6201282 0.6385084      0.9552934 
1 1 1 12 9  25  o 2.134284  0.5976474 9.530225       3.557308  8.481639       4.053250  13.04583       7.421661  2.155693  0.7580684 2.112876  0.9241547 0.4281640E-01  1.195295  
1 1 1 12 9  26  o 1.269981  0.4329607 -0.4894322     2.990212  0.4948291      3.304873  -4.932360      7.021570  1.239143  0.5718253 1.300820  0.6502583 -0.6167674E-01 0.8659215 
1 1 1 12 9  27  o 1.005474  0.3459305 -2.526478      2.195166  -1.709223      3.278934  -3.190286      2.955123  1.069977  0.5155572 0.9409701 0.4613811 0.1290072      0.6918611 
1 1 1 12 9  28  o 1.741806  0.5521029 7.020021       3.583492  5.429836       4.093542  12.23502       7.413148  1.641041  0.7018704 1.842570  0.8524367 -0.2015285     1.104206  
1 1 1 12 9  29  o 1.812935  0.4668312 5.803931       2.092219  7.023940       3.953297  5.329274       2.465856  1.805272  0.7223728 1.820599  0.5915259 -0.1532686E-01 0.9336624 
1 1 1 12 9  30  o 1.111809  0.3799432 -1.119402      2.486269  -0.7814049     4.034822  -1.326303      3.156817  1.171508  0.5663106 1.052111  0.5066750 0.1193962      0.7598864 
1 1 1 12 10 -24 o 2.228337  0.7476048 10.13011       3.929305  10.13011       3.929305  0.000000       0.000000  2.228337  0.7476048 ?         ?         ?              ?         
1 1 1 12 10 -23 o 1.410314  0.4381607 3.004403       2.380363  3.448591       3.457856  2.604312       3.281729  1.452292  0.6331295 1.368336  0.6058764 0.8395553E-01  0.8763214 
1 1 1 12 10 -22 o 1.347198  0.4213435 2.021886       2.290235  3.911409       3.318177  0.3027740      3.165013  1.519936  0.6401967 1.174461  0.5479685 0.3454744      0.8426870 
1 1 1 12 10 -21 o 1.190807  0.4148679 -1.824799      2.875890  -0.4216949     6.057298  -2.233127      3.267672  1.345848  0.6600350 1.035766  0.5028076 0.3100816      0.8297359 
1 1 1 12 10 -20 o 1.465087  0.6508551 2.947559       3.817458  0.000000       0.000000  2.947559       3.817458  ?         ?         1.465087  0.6508551 ?              ?         
1 1 1 12 10 -19 o 1.625734  0.7061228 4.419940       4.268276  0.000000       0.000000  4.419940       4.268276  ?         ?         1.625734  0.7061228 ?              ?         
1 1 1 12 10 -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 10 -17 o 1.748214  0.7197476 5.134652       4.056957  5.134652       4.056957  0.000000       0.000000  1.748214  0.7197476 ?         ?         ?              ?         
1 1 1 12 10 -16 f 1.885412  0.6590981 5.488700       3.061825  0.000000       0.000000  5.488700       3.061825  ?         ?         1.885412  0.6590981 ?              ?         
1 1 1 12 10 -15 o 1.413222  0.4445908 1.712761       2.467736  1.648097       4.120448  1.748926       3.081496  1.447282  0.6566888 1.379162  0.5995028 0.6811988E-01  0.8891816 
1 1 1 12 10 -14 o 1.611618  0.4641567 1.348572       2.444706  8.427052       4.323333  -1.978713      2.964106  2.172613  0.7808898 1.050622  0.5019730 1.121991       0.9283134 
1 1 1 12 10 -13 o 1.578916  0.6924309 3.064837       4.190863  0.000000       0.000000  3.064837       4.190863  ?         ?         1.578916  0.6924309 ?              ?         
1 1 1 12 10 -12 o 1.603871  0.4857627 3.108489       2.786818  5.137574       4.219992  1.539217       3.711168  1.787494  0.7347759 1.420248  0.6355833 0.3672464      0.9715255 
1 1 1 12 10 -11 o 2.320444  0.5274664 8.781940       2.750324  9.281947       4.368504  8.453611       3.539965  2.300832  0.7881995 2.340055  0.7011597 -0.3922296E-01 1.054933  
1 1 1 12 10 -10 o 1.779912  0.4479671 2.047267       2.299247  10.29574       4.057492  -1.854227      2.790528  2.527791  0.7491395 1.032034  0.4914142 1.495757       0.8959342 
1 1 1 12 10 -9  o 1.871922  0.6470652 5.149835       2.947071  0.000000       0.000000  5.149835       2.947071  ?         ?         1.871922  0.6470652 ?              ?         
1 1 1 12 10 -8  o 2.165470  0.7612079 7.921133       4.086702  0.000000       0.000000  7.921133       4.086702  ?         ?         2.165470  0.7612079 ?              ?         
1 1 1 12 10 -7  o 1.633172  0.7054660 3.472506       4.213712  0.000000       0.000000  3.472506       4.213712  ?         ?         1.633172  0.7054660 ?              ?         
1 1 1 12 10 -6  o 1.704273  0.4707652 3.679932       2.642648  -0.1318652     3.905083  6.900322       3.589382  1.319165  0.6131992 2.089380  0.7144691 -0.7702149     0.9415303 
1 1 1 12 10 -5  o 1.531059  0.4576784 1.453484       2.313251  6.220939       4.179912  -0.6513156     2.777341  1.936188  0.7524811 1.125929  0.5212008 0.8102587      0.9153568 
1 1 1 12 10 -4  o 1.955502  0.4442529 5.153817       1.997349  7.556520       3.145543  3.530567       2.585463  2.286231  0.6545860 1.624774  0.6007994 0.6614571      0.8885059 
1 1 1 12 10 -3  o 1.246302  0.4039768 -1.158837      2.302010  2.610461       3.615307  -3.729157      2.985441  1.531560  0.6574407 0.9610442 0.4696390 0.5705155      0.8079536 
1 1 1 12 10 -2  o 1.815130  0.6950166 4.960085       3.527528  0.000000       0.000000  4.960085       3.527528  ?         ?         1.815130  0.6950166 ?              ?         
1 1 1 12 10 -1  o 1.844326  0.4569951 4.885147       2.075016  5.275916       3.086104  4.562720       2.803275  1.893493  0.6617184 1.795158  0.6304814 0.9833443E-01  0.9139901 
1 1 1 12 10 0   o 1.453039  0.4130945 2.070784       1.806341  3.967397       2.980152  0.9693394      2.271068  1.690115  0.6408047 1.215963  0.5214955 0.4741521      0.8261890 
1 1 1 12 10 1   o 1.525257  0.4640323 1.085006       2.665746  6.098240       4.253384  -2.158039      3.420992  1.923972  0.7558352 1.126542  0.5385321 0.7974299      0.9280645 
1 1 1 12 10 2   o 1.398389  0.4255135 1.525636       2.255712  3.034573       2.983568  -0.4877212     3.446361  1.554745  0.6256303 1.242034  0.5769174 0.3127115      0.8510270 
1 1 1 12 10 3   o 1.735128  0.5161362 4.420372       3.047990  4.121318       4.412166  4.693369       4.215569  1.706412  0.7292215 1.763844  0.7306315 -0.5743217E-01 1.032272  
1 1 1 12 10 4   o 1.606619  0.6416233 3.408012       3.112160  3.408012       3.112160  0.000000       0.000000  1.606619  0.6416233 ?         ?         ?              ?         
1 1 1 12 10 5   o 1.535386  0.4807061 2.348532       2.901330  3.011063       4.361756  1.822758       3.885600  1.600054  0.7039381 1.470719  0.6548166 0.1293350      0.9614123 
1 1 1 12 10 6   o 1.910827  0.4727980 5.320616       2.245940  4.053539       3.001571  6.932508       3.385440  1.696233  0.6431084 2.125422  0.6932267 -0.4291897     0.9455959 
1 1 1 12 10 7   o 1.428494  0.4370215 1.541652       2.266341  0.1688809      2.910460  3.656218       3.612211  1.217439  0.5522116 1.639549  0.6775053 -0.4221097     0.8740429 
1 1 1 12 10 8   o 2.047187  0.5537846 7.455046       3.478636  3.698398       5.242227  10.41075       4.649927  1.674171  0.7518672 2.420203  0.8132684 -0.7460313     1.107569  
1 1 1 12 10 9   f 2.192153  0.5208160 6.648665       2.421371  11.38553       4.835242  5.063168       2.797406  2.511899  0.8289176 1.872408  0.6307876 0.6394916      1.041632  
1 1 1 12 10 10  o 1.158666  0.3935465 -1.399918      2.105779  -0.7317863     4.632354  -1.573945      2.364170  1.349639  0.6398903 0.9676924 0.4583186 0.3819469      0.7870930 
1 1 1 12 10 11  o 2.259042  0.6197082 7.207392       2.884209  0.000000       0.000000  7.207392       2.884209  ?         ?         2.259042  0.6197082 ?              ?         
1 1 1 12 10 12  o 1.539772  0.4696895 2.619121       2.522444  4.055614       4.274534  1.851628       3.124454  1.676095  0.7170500 1.403449  0.6068543 0.2726462      0.9393790 
1 1 1 12 10 13  o 1.140152  0.3815595 -1.328912      2.285569  -5.895684      4.606041  0.1628554      2.632532  1.111914  0.5509568 1.168390  0.5280123 -0.5647624E-01 0.7631189 
1 1 1 12 10 14  o 1.726415  0.4981581 4.322516       2.952795  1.079664       4.399688  6.980319       3.983087  1.431659  0.6603541 2.021171  0.7460417 -0.5895114     0.9963161 
1 1 1 12 10 15  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 10 16  o 2.007053  0.7922403 7.708178       4.693841  0.000000       0.000000  7.708178       4.693841  ?         ?         2.007053  0.7922403 ?              ?         
1 1 1 12 10 17  o 1.588340  0.7064581 3.486747       4.510652  0.000000       0.000000  3.486747       4.510652  ?         ?         1.588340  0.7064581 ?              ?         
1 1 1 12 10 18  o 1.401011  0.4844930 -2.642726      3.732352  6.401649       6.943452  -6.317999      4.426199  1.749299  0.8146466 1.052724  0.5246760 0.6965750      0.9689860 
1 1 1 12 10 19  o 1.371852  0.4458567 1.369913       2.822995  2.352262       3.922895  0.3148132      4.065562  1.440961  0.6484798 1.302742  0.6120676 0.1382198      0.8917134 
1 1 1 12 10 20  o 2.419176  0.6131563 13.10335       3.653760  16.25139       6.580690  11.70039       4.393119  2.383793  0.9389749 2.454559  0.7887767 -0.7076597E-01 1.226313  
1 1 1 12 10 21  o 1.370123  0.4439684 1.345894       2.682686  4.928741       4.329812  -0.8864875     3.417741  1.608023  0.7045399 1.132224  0.5404214 0.4757991      0.8879368 
1 1 1 12 10 22  o 1.426995  0.4947886 1.439250       3.689592  8.460427       8.749454  -0.7934148E-01 4.069083  1.626187  0.7966413 1.227802  0.5870481 0.3983855      0.9895771 
1 1 1 12 10 23  o 2.121752  0.5410656 9.193563       3.186290  4.581797       4.118231  16.07149       5.029280  1.542331  0.6810237 2.701174  0.8409606 -1.158843      1.082131  
1 1 1 12 10 24  o 1.192066  0.5658289 0.1483862      3.642432  0.1483862      3.642432  0.000000       0.000000  1.192066  0.5658289 ?         ?         ?              ?         
1 1 1 12 11 -16 o 1.965716  0.7754095 9.283828       4.493748  0.000000       0.000000  9.283828       4.493748  ?         ?         1.965716  0.7754095 ?              ?         
1 1 1 12 11 -15 o 1.420731  0.6409968 3.139848       3.861283  0.000000       0.000000  3.139848       3.861283  ?         ?         1.420731  0.6409968 ?              ?         
1 1 1 12 11 -14 o 2.061215  0.5029099 6.854165       2.857668  15.99661       4.778228  1.763226       3.565616  2.813873  0.8071007 1.308556  0.6002183 1.505317       1.005820  
1 1 1 12 11 -13 f 1.887365  0.5177647 7.827193       3.043221  5.135627       4.729135  9.729514       3.975768  1.582073  0.7119935 2.192657  0.7519220 -0.6105839     1.035529  
1 1 1 12 11 -12 o 1.281088  0.4214675 -0.3543904     2.367771  5.290714       4.312740  -2.790119      2.832903  1.626971  0.7082289 0.9352056 0.4571117 0.6917652      0.8429350 
1 1 1 12 11 -11 o 1.460799  0.4723178 2.972912       3.027160  4.168887       4.792669  2.179085       3.904624  1.539781  0.7023417 1.381817  0.6317061 0.1579638      0.9446356 
1 1 1 12 11 -10 o 1.270613  0.4151376 0.9154432      2.451319  -0.3075873     4.255649  1.522731       2.998780  1.254799  0.6000671 1.286428  0.5738261 -0.3162992E-01 0.8302752 
1 1 1 12 11 -9  o 1.624669  0.4988751 3.863775       3.219987  -0.2535024     4.409782  8.566341       4.712806  1.277810  0.6110063 1.971528  0.7887819 -0.6937177     0.9977503 
1 1 1 12 11 -8  o 1.206502  0.4048038 -0.2656987     2.259518  0.7508340      4.604805  -0.5880721     2.593165  1.354549  0.6409896 1.058456  0.4945672 0.2960937      0.8096075 
1 1 1 12 11 -7  o 1.320055  0.5928975 1.448796       3.260735  0.000000       0.000000  1.448796       3.260735  ?         ?         1.320055  0.5928975 ?              ?         
1 1 1 12 11 -6  o 1.349337  0.4453183 0.7000340      3.001113  2.139243       4.119209  -0.9281735     4.381338  1.436797  0.6537234 1.261876  0.6048797 0.1749212      0.8906367 
1 1 1 12 11 -5  o 1.940699  0.4477720 6.005903       2.079683  4.709885       3.284106  6.873572       2.687131  1.706366  0.6659288 2.175033  0.5987803 -0.4686669     0.8955441 
1 1 1 12 11 -4  o 1.240639  0.4056179 0.3636970      2.269711  -1.301464      4.380315  0.9748744      2.653756  1.251500  0.6012029 1.229778  0.5446636 0.2172267E-01  0.8112357 
1 1 1 12 11 -3  o 1.090019  0.5170956 -1.288154      3.033546  -1.288154      3.033546  0.000000       0.000000  1.090019  0.5170956 ?         ?         ?              ?         
1 1 1 12 11 -2  o 2.034417  0.5150466 6.060760       2.410963  11.14911       4.714235  4.258507       2.805632  2.387072  0.8187704 1.681763  0.6250655 0.7053089      1.030093  
1 1 1 12 11 -1  o 2.026753  0.4574445 6.328146       2.417837  10.12785       3.433702  2.591365       3.405151  2.591032  0.6606022 1.462474  0.6329509 1.128558       0.9148891 
1 1 1 12 11 0   o 1.652500  0.4165207 2.738910       1.998581  7.723596       3.196197  -0.4614372     2.561021  2.224813  0.6661586 1.080188  0.5001906 1.144624       0.8330414 
1 1 1 12 11 1   o 1.814688  0.4477928 5.124733       2.090558  3.670146       3.140472  6.282239       2.801474  1.584130  0.6403153 2.045246  0.6261550 -0.4611157     0.8955857 
1 1 1 12 11 2   o 1.739755  0.4832954 4.629524       2.997156  -1.295802      4.830468  8.338591       3.821778  1.296784  0.6250727 2.182726  0.7372800 -0.8859426     0.9665907 
1 1 1 12 11 3   o 1.462377  0.4378643 2.710329       2.215440  2.935402       3.135342  2.485898       3.130872  1.488503  0.6243858 1.436252  0.6140382 0.5225122E-01  0.8757285 
1 1 1 12 11 4   o 1.496394  0.6906217 2.387396       4.822835  2.387396       4.822835  0.000000       0.000000  1.496394  0.6906217 ?         ?         ?              ?         
1 1 1 12 11 5   o 1.602511  0.4583541 3.010448       2.406848  0.1765273      3.120969  7.169160       3.780726  1.206745  0.5564587 1.998277  0.7284970 -0.7915324     0.9167083 
1 1 1 12 11 6   o 1.448513  0.4312264 2.659744       2.177080  3.713889       2.992276  1.474109       3.173416  1.574853  0.6290706 1.322173  0.5899956 0.2526801      0.8624527 
1 1 1 12 11 7   o 1.343264  0.4489420 0.2839850E-01  3.092539  3.286687       4.868028  -2.176345      4.004399  1.532646  0.7023858 1.153882  0.5593297 0.3787638      0.8978840 
1 1 1 12 11 8   o 1.246405  0.4179332 -0.2137244     2.672789  0.5641317      4.483838  -0.6424608     3.328859  1.336267  0.6323906 1.156543  0.5465848 0.1797239      0.8358665 
1 1 1 12 11 9   o 1.187107  0.5708196 -1.221809      3.970738  -1.221809      3.970738  0.000000       0.000000  1.187107  0.5708196 ?         ?         ?              ?         
1 1 1 12 11 10  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 11 11  o 1.230451  0.4020768 -0.1305735E-01 2.552566  -4.706266      4.167254  2.805181       3.229266  1.043202  0.5181361 1.417700  0.6149781 -0.3744977     0.8041537 
1 1 1 12 11 12  o 1.964909  0.5286502 8.534023       3.085792  6.459756       4.960589  9.843336       3.941146  1.688893  0.7465010 2.240925  0.7487457 -0.5520324     1.057300  
1 1 1 12 11 13  o 1.288026  0.6194953 0.3321507      4.683518  0.3321507      4.683518  0.000000       0.000000  1.288026  0.6194953 ?         ?         ?              ?         
1 1 1 12 11 14  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 11 15  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 12 11 16  o 1.770399  0.7498494 7.589865       4.593054  0.000000       0.000000  7.589865       4.593054  ?         ?         1.770399  0.7498494 ?              ?         
1 1 1 13 0  -49 o 3.346971  0.5508124 17.65513       3.064996  9.401358       6.149652  20.38302       3.535392  2.490247  1.013862  4.203695  0.4308830 0.000000       0.000000  
1 1 1 13 0  -48 o 2.133946  0.6019793 4.275321       2.633351  7.487763       5.204463  3.169877       3.053000  2.443812  0.9597663 1.824081  0.7268872 0.000000       0.000000  
1 1 1 13 0  -47 o 1.178489  0.4336317 -0.4826238     2.258159  -6.442292      6.080553  0.4708237      2.432095  1.120963  0.6550424 1.236015  0.5683883 0.000000       0.000000  
1 1 1 13 0  -46 o 1.665052  0.5429158 1.703997       2.447153  2.593598       6.369817  1.549963       2.650562  1.823621  0.8766811 1.506484  0.6406718 0.000000       0.000000  
1 1 1 13 0  -45 o 5.255244  0.8242966 27.48640       6.693394  27.48640       6.693394  0.000000       0.000000  5.255244  0.8242966 5.255244  0.8242966 0.000000       0.000000  
1 1 1 13 0  -44 o 4.214733  1.014973  17.49918       5.862249  17.49918       5.862249  0.000000       0.000000  4.214733  1.014973  4.214733  1.014973  0.000000       0.000000  
1 1 1 13 0  -43 o 2.161709  0.9105521 4.604964       5.260084  4.604964       5.260084  0.000000       0.000000  2.161709  0.9105521 2.161709  0.9105521 0.000000       0.000000  
1 1 1 13 0  -42 o 2.149712  0.9092904 4.369340       5.285770  4.369340       5.285770  0.000000       0.000000  2.149712  0.9092904 2.149712  0.9092904 0.000000       0.000000  
1 1 1 13 0  -41 o 2.870640  1.064711  8.665204       5.928407  8.665204       5.928407  0.000000       0.000000  2.870640  1.064711  2.870640  1.064711  0.000000       0.000000  
1 1 1 13 0  -40 o 2.496382  0.6799575 6.084908       3.687426  4.029096       5.310212  7.999342       5.124368  2.134375  0.9072437 2.858388  1.013054  0.000000       0.000000  
1 1 1 13 0  -39 o 2.088367  0.6279410 3.701892       3.599143  3.780648       5.161243  3.627342       5.021545  2.101583  0.8938882 2.075151  0.8821582 0.000000       0.000000  
1 1 1 13 0  -38 o 1.672157  0.5570720 0.4326017      3.517122  3.047609       5.014721  -2.099081      4.934180  1.993834  0.8649903 1.350481  0.7022172 0.000000       0.000000  
1 1 1 13 0  -37 o 3.136611  0.7084292 8.752318       3.322500  10.32336       5.288465  7.727871       4.270522  3.330707  1.054145  2.942514  0.9467129 0.000000       0.000000  
1 1 1 13 0  -36 o 4.700648  0.7953355 19.89567       5.622859  19.89567       5.622859  0.000000       0.000000  4.700648  0.7953355 4.700648  0.7953355 0.000000       0.000000  
1 1 1 13 0  -35 o 2.134023  0.8914056 3.259766       4.968153  3.259766       4.968153  0.000000       0.000000  2.134023  0.8914056 2.134023  0.8914056 0.000000       0.000000  
1 1 1 13 0  -34 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -33 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -32 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -31 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -30 o 4.399737  0.8541452 17.03977       5.396197  0.000000       0.000000  17.03977       5.396197  4.399737  0.8541452 4.399737  0.8541452 0.000000       0.000000  
1 1 1 13 0  -29 o 4.924618  0.8074829 21.66549       6.048101  0.000000       0.000000  21.66549       6.048101  4.924618  0.8074829 4.924618  0.8074829 0.000000       0.000000  
1 1 1 13 0  -28 o 3.324129  1.031753  9.538364       5.071034  0.000000       0.000000  9.538364       5.071034  3.324129  1.031753  3.324129  1.031753  0.000000       0.000000  
1 1 1 13 0  -27 o 4.624828  0.5619310 18.70858       3.838409  15.94808       5.428764  21.46820       5.427896  4.305607  0.8957811 4.944049  0.6787059 0.000000       0.000000  
1 1 1 13 0  -26 f 1.320604  0.4803258 -2.939732      3.197183  -1.006300      4.520652  -4.874614      4.522347  1.507250  0.7311121 1.133958  0.6231586 0.000000       0.000000  
1 1 1 13 0  -25 o 1.960272  0.6018760 0.9750026      3.478181  4.633939       5.199919  -1.987559      4.678998  2.488461  0.9669701 1.432083  0.7169291 0.000000       0.000000  
1 1 1 13 0  -24 o 1.771935  0.5440788 0.7397444      2.984758  3.699325       3.925447  -3.316380      4.595468  2.255608  0.8548458 1.288261  0.6732946 0.000000       0.000000  
1 1 1 13 0  -23 o 2.638310  0.9964712 5.341149       5.310163  0.000000       0.000000  5.341149       5.310163  2.638310  0.9964712 2.638310  0.9964712 0.000000       0.000000  
1 1 1 13 0  -22 o 4.112242  1.184313  14.33610       6.857399  0.000000       0.000000  14.33610       6.857399  4.112242  1.184313  4.112242  1.184313  0.000000       0.000000  
1 1 1 13 0  -21 o 3.856275  0.9656168 12.31685       5.094955  0.000000       0.000000  12.31685       5.094955  3.856275  0.9656168 3.856275  0.9656168 0.000000       0.000000  
1 1 1 13 0  -20 o 6.853477  0.4932289 49.50521       6.680206  0.000000       0.000000  49.50521       6.680206  6.853477  0.4932289 6.853477  0.4932289 0.000000       0.000000  
1 1 1 13 0  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -17 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  4   o 1.980083  0.8171114 2.037782       4.085601  0.000000       0.000000  2.037782       4.085601  1.980083  0.8171114 1.980083  0.8171114 0.000000       0.000000  
1 1 1 13 0  5   o 1.063299  0.5810280 -4.416118      3.867643  0.000000       0.000000  -4.416118      3.867643  1.063299  0.5810280 1.063299  0.5810280 0.000000       0.000000  
1 1 1 13 0  6   o 1.641773  0.8041111 -1.903464      5.590822  0.000000       0.000000  -1.903464      5.590822  1.641773  0.8041111 1.641773  0.8041111 0.000000       0.000000  
1 1 1 13 0  7   o 1.839646  0.5409598 0.1735840E-01  2.936310  -5.801558      4.263987  5.265470       4.049453  1.042276  0.5854632 2.637016  0.9098259 0.000000       0.000000  
1 1 1 13 0  8   o 2.240214  0.8862121 3.257428       4.484956  3.257428       4.484956  0.000000       0.000000  2.240214  0.8862121 2.240214  0.8862121 0.000000       0.000000  
1 1 1 13 0  9   o 5.223693  0.4754859 26.98183       3.898215  17.67578       5.587220  35.80873       5.441485  4.594751  0.8256062 5.852635  0.4719341 0.000000       0.000000  
1 1 1 13 0  10  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  11  o 2.383240  0.6180393 4.251175       2.969359  6.243833       4.025390  1.872643       4.397909  2.815016  0.9182296 1.951464  0.8274928 0.000000       0.000000  
1 1 1 13 0  12  o 1.681372  0.5411478 0.3106374      3.042878  0.9498724      4.462298  -0.2449568     4.160133  1.796260  0.7976878 1.566484  0.7314765 0.000000       0.000000  
1 1 1 13 0  13  o 2.082993  0.5923410 1.991703       3.106155  6.137460       4.546872  -1.636051      4.253337  2.771068  0.9619188 1.394917  0.6915082 0.000000       0.000000  
1 1 1 13 0  14  o 1.347456  0.4797583 -2.038080      2.998916  -1.477123      4.358717  -2.542327      4.132533  1.428399  0.7043883 1.266512  0.6515438 0.000000       0.000000  
1 1 1 13 0  15  o 2.479207  0.4551169 22.72043       3.805771  21.42034       5.524375  23.89478       5.250416  4.958415  0.6927889 0.000000  0.5903974 0.000000       0.000000  
1 1 1 13 0  16  o 2.584911  0.6338605 5.034610       3.312608  9.834711       4.799961  0.6692721      4.577428  3.431929  0.9918025 1.737894  0.7895850 0.000000       0.000000  
1 1 1 13 0  17  o 1.393867  0.4851527 -1.398594      2.939220  -3.431149      4.524855  0.8504164E-01  3.865870  1.247195  0.6587714 1.540539  0.7123993 0.000000       0.000000  
1 1 1 13 0  18  o 2.312084  0.6051883 4.241316       3.011886  0.7081252      4.753139  6.611813       3.893290  1.769639  0.8043005 2.854530  0.9044956 0.000000       0.000000  
1 1 1 13 0  19  o 4.724473  0.7082976 19.25267       5.253504  0.000000       0.000000  19.25267       5.253504  4.724473  0.7082976 4.724473  0.7082976 0.000000       0.000000  
1 1 1 13 0  20  o 6.392907  0.4972722 43.19999       6.269552  0.000000       0.000000  43.19999       6.269552  6.392907  0.4972722 6.392907  0.4972722 0.000000       0.000000  
1 1 1 13 0  21  o 2.911663  0.9870158 6.818297       4.718995  0.000000       0.000000  6.818297       4.718995  2.911663  0.9870158 2.911663  0.9870158 0.000000       0.000000  
1 1 1 13 0  22  o 1.799319  0.7995576 0.9515328      4.488890  0.000000       0.000000  0.9515328      4.488890  1.799319  0.7995576 1.799319  0.7995576 0.000000       0.000000  
1 1 1 13 0  23  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 0  24  o 2.214533  0.8869165 3.286244       4.581672  0.000000       0.000000  3.286244       4.581672  2.214533  0.8869165 2.214533  0.8869165 0.000000       0.000000  
1 1 1 13 0  25  o 2.842862  0.6902753 6.375892       3.231179  7.344992       5.128014  5.737781       4.161148  2.997651  1.026183  2.688072  0.9235083 0.000000       0.000000  
1 1 1 13 0  26  o 0.9990225 0.3050036 0.2899574      0.8550563 0.2082557      1.098741  0.4154195      1.361558  0.9249768 0.4031227 1.073068  0.4578220 0.000000       0.000000  
1 1 1 13 0  27  o 1.699278  0.3489135 2.269118       0.9119368 3.017095       1.276276  1.488890       1.303501  1.959561  0.4756123 1.438996  0.5106421 0.000000       0.000000  
1 1 1 13 0  28  o 1.975363  0.3607529 3.313759       1.072820  2.111302       1.657166  4.181304       1.407595  1.679560  0.5813384 2.271165  0.4273363 0.000000       0.000000  
1 1 1 13 0  29  f 2.655891  0.3229616 5.725509       1.270460  6.855830       1.941834  4.879559       1.679900  2.863308  0.4334077 2.448475  0.4789306 0.000000       0.000000  
1 1 1 13 0  30  o 1.411957  0.3339608 1.256706       1.027028  -0.6195338     1.449998  3.145622       1.454888  0.8254045 0.4066849 1.998509  0.5298365 0.000000       0.000000  
1 1 1 13 0  31  o 2.180699  0.4054157 3.827530       1.227383  4.151580       1.642592  3.417868       1.846873  2.276186  0.5238113 2.085213  0.6189260 0.000000       0.000000  
1 1 1 13 0  32  o 4.813090  0.3287976 24.05036       3.131155  0.000000       0.000000  24.05036       3.131155  4.813090  0.3287976 4.813090  0.3287976 0.000000       0.000000  
1 1 1 13 0  33  o 2.738571  0.5506931 6.059334       1.861006  6.503441       4.638205  5.974119       2.031720  2.774552  0.9692704 2.702590  0.5230356 0.000000       0.000000  
1 1 1 13 0  34  o 1.566972  0.4732506 1.653974       1.570435  -1.797636      5.190813  2.001735       1.647650  1.491986  0.7505935 1.641958  0.5766056 0.000000       0.000000  
1 1 1 13 0  35  o 2.870163  0.6890301 7.130161       3.795581  12.08424       5.481677  2.567500       5.260667  3.701381  1.056101  2.038945  0.8852684 0.000000       0.000000  
1 1 1 13 0  36  o 4.767105  0.3769512 21.92815       2.450956  22.07078       5.491683  21.89267       2.738860  4.942325  0.6911198 4.591885  0.3012013 0.000000       0.000000  
1 1 1 13 0  37  o 7.799109  0.2720568 61.51009       3.536617  69.20797       7.545015  59.34253       4.003693  7.993662  0.4757968 7.604557  0.2639641 0.000000       0.000000  
1 1 1 13 0  38  o 1.256220  0.4566453 -1.014846      1.530418  1.244146       5.311420  -1.219375      1.598199  1.754422  0.8227062 0.7580191 0.3965531 0.000000       0.000000  
1 1 1 13 0  39  o 1.023115  0.3319457 -0.2592199     1.225623  1.082117       1.649746  -1.911435      1.830970  1.309579  0.5287923 0.7366499 0.4014104 0.000000       0.000000  
1 1 1 13 0  40  o 1.664888  0.6238205 2.132187       2.060962  0.000000       0.000000  2.132187       2.060962  1.664888  0.6238205 1.664888  0.6238205 0.000000       0.000000  
1 1 1 13 0  41  o 1.979596  0.5132092 3.730276       1.819586  4.059712       1.943356  1.388353       5.181470  2.224471  0.6264952 1.734722  0.8130428 0.000000       0.000000  
1 1 1 13 0  42  o 1.729238  0.5180836 1.980974       1.755733  1.902337       1.863124  2.604716       5.247217  1.576393  0.5921874 1.882083  0.8502685 0.000000       0.000000  
1 1 1 13 0  43  o 2.553154  0.5909517 5.031705       1.972783  4.423972       2.177994  7.808490       4.655554  2.296727  0.6696822 2.809582  0.9738693 0.000000       0.000000  
1 1 1 13 0  44  f 1.698932  0.5155924 11.33674       2.195871  11.47592       2.522785  10.90167       4.460270  0.000000  0.4128432 3.397865  0.9449351 0.000000       0.000000  
1 1 1 13 0  45  o 1.708314  0.4347301 2.276585       1.420568  3.591330       2.112494  1.191272       1.919341  2.063562  0.6657183 1.353067  0.5592675 0.000000       0.000000  
1 1 1 13 0  46  o 1.002397  0.3862756 -1.245076      1.697891  -3.858733      4.899735  -0.8883954     1.810041  1.144135  0.6366817 0.8606594 0.4375747 0.000000       0.000000  
1 1 1 13 0  47  o 1.220716  0.4114275 0.3937258      1.853052  1.403233       2.053739  -4.027525      4.297967  1.406470  0.5798144 1.034961  0.5838712 0.000000       0.000000  
1 1 1 13 0  48  o 3.150954  0.3543224 8.872567       1.714419  9.342691       2.500970  8.455812       2.354740  3.223326  0.5002983 3.078582  0.5018757 0.000000       0.000000  
1 1 1 13 0  49  o 1.842190  0.4716774 3.152397       1.641920  2.372332       2.331510  3.919897       2.312657  1.625044  0.6406125 2.059335  0.6924838 0.000000       0.000000  
1 1 1 13 1  -48 o 1.692951  0.4844339 5.724440       2.497276  5.682559       2.678372  6.003100       6.908766  1.837062  0.6172293 1.548841  0.7468151 0.2882209      0.9688678 
1 1 1 13 1  -47 o 1.135217  0.3804612 -0.4262368     2.139243  -0.8569980     2.589674  0.4992414      3.795858  1.019702  0.4819691 1.250733  0.5888199 -0.2310305     0.7609225 
1 1 1 13 1  -46 f 1.517703  0.4684891 1.869153       2.298283  0.1197148      2.624879  7.616267       4.757566  1.130681  0.5172874 1.904725  0.7812438 -0.7740445     0.9369782 
1 1 1 13 1  -45 o 1.589202  0.4945241 1.499522       2.368481  -0.2024468     2.616516  9.221236       5.573198  1.119684  0.5137992 2.058720  0.8451192 -0.9390358     0.9890481 
1 1 1 13 1  -44 o 3.867754  0.4659609 19.43561       2.709638  18.50671       3.014451  23.34447       6.183710  4.041401  0.3729463 3.694107  0.8540429 0.3472939      0.9319218 
1 1 1 13 1  -43 o 1.479342  0.4597159 2.181281       2.298154  2.346235       2.530748  1.405616       5.487877  1.426317  0.5754088 1.532366  0.7171190 -0.1060481     0.9194319 
1 1 1 13 1  -42 o 1.577368  0.4686549 3.049586       2.301985  3.372805       2.533076  1.516674       5.516432  1.598948  0.5939993 1.555789  0.7250618 0.4315972E-01  0.9373098 
1 1 1 13 1  -41 o 1.364544  0.4188562 1.369553       2.049202  1.172493       2.554595  1.725202       3.431895  1.287386  0.5526352 1.441702  0.6295685 -0.1543164     0.8377125 
1 1 1 13 1  -40 o 1.412066  0.4240286 -0.4310137E-02 2.192608  -2.856056      2.751951  4.952788       3.628265  0.9749524 0.4704132 1.849180  0.7056291 -0.8742271     0.8480572 
1 1 1 13 1  -39 o 1.713806  0.4462045 3.705205       2.509547  6.256238       2.938398  -3.171298      4.824322  2.135260  0.6385888 1.292353  0.6233764 0.8429070      0.8924090 
1 1 1 13 1  -38 o 1.118809  0.3899319 -5.949410      3.101982  -6.941727      4.698297  -5.182579      4.130147  1.126784  0.5579885 1.110834  0.5448269 0.1594913E-01  0.7798638 
1 1 1 13 1  -37 o 1.528323  0.4893443 -0.1562597     3.404891  4.465387       4.894339  -4.490768      4.739861  1.825984  0.7737590 1.230662  0.5992732 0.5953226      0.9786886 
1 1 1 13 1  -36 o 2.204992  0.5785714 7.771559       3.756113  3.481761       5.677780  11.11001       5.008789  1.786084  0.7935913 2.623901  0.8421355 -0.8378168     1.157143  
1 1 1 13 1  -35 o 1.448150  0.4488907 0.6911806      2.488734  -0.8082163     3.268473  2.759953       3.839220  1.243961  0.5720907 1.652340  0.6918985 -0.4083796     0.8977813 
1 1 1 13 1  -34 o 1.454553  0.4798864 -1.415314      3.443617  -2.390879      5.042864  -0.5629156     4.713791  1.420148  0.6716487 1.488957  0.6856031 -0.6880820E-01 0.9597727 
1 1 1 13 1  -33 o 3.332123  0.5809054 15.16128       3.859185  17.66203       5.675985  13.01134       5.262826  3.620793  0.8046811 3.043453  0.8380290 0.5773394      1.161811  
1 1 1 13 1  -32 o 3.754866  0.4542599 16.01494       3.077244  19.48523       5.666874  14.56371       3.664617  3.903500  0.7531584 3.606232  0.5080951 0.2972684      0.9085197 
1 1 1 13 1  -31 o 1.742350  0.5392820 1.506050       3.619054  2.920738       5.039062  -0.1030742E-02 5.201009  1.850941  0.7847686 1.633758  0.7398909 0.2171829      1.078564  
1 1 1 13 1  -30 o 1.498334  0.4761167 -1.275631      2.813464  3.211693       4.971565  -3.389792      3.412467  1.870029  0.7854280 1.126638  0.5383785 0.7433912      0.9522335 
1 1 1 13 1  -29 o 3.755873  0.4490747 17.12731       2.844112  17.44986       3.335325  16.26777       5.444715  4.014797  0.4153791 3.496949  0.7963243 0.5178478      0.8981493 
1 1 1 13 1  -28 o 3.979567  0.4339963 17.32905       3.454234  17.32905       3.454234  0.000000       0.000000  3.979567  0.4339963 ?         ?         ?              ?         
1 1 1 13 1  -27 o 2.338478  0.6336021 6.798898       3.036995  6.798898       3.036995  0.000000       0.000000  2.338478  0.6336021 ?         ?         ?              ?         
1 1 1 13 1  -26 o 1.558875  0.5875351 2.490609       2.495805  2.490609       2.495805  0.000000       0.000000  1.558875  0.5875351 ?         ?         ?              ?         
1 1 1 13 1  -25 o 2.099953  0.6730027 5.408583       3.199792  5.408583       3.199792  0.000000       0.000000  2.099953  0.6730027 ?         ?         ?              ?         
1 1 1 13 1  -24 o 6.774845  0.3185403 47.72129       4.316123  47.72129       4.316123  0.000000       0.000000  6.774845  0.3185403 ?         ?         ?              ?         
1 1 1 13 1  -23 o 1.595274  0.6443081 1.939295       3.177035  1.939295       3.177035  0.000000       0.000000  1.595274  0.6443081 ?         ?         ?              ?         
1 1 1 13 1  -22 o 1.227493  0.5617658 -1.426447      3.099235  -1.426447      3.099235  0.000000       0.000000  1.227493  0.5617658 ?         ?         ?              ?         
1 1 1 13 1  -21 o 3.830937  0.4595201 18.95153       2.870587  21.76709       3.406737  12.05795       5.330632  4.569040  0.3728067 3.092833  0.8400298 1.476207       0.9190402 
1 1 1 13 1  -20 o 6.200882  0.3181496 39.61860       3.945616  39.61860       3.945616  0.000000       0.000000  6.200882  0.3181496 ?         ?         ?              ?         
1 1 1 13 1  -19 o 2.770261  0.6715033 8.997998       3.681746  8.997998       3.681746  0.000000       0.000000  2.770261  0.6715033 ?         ?         ?              ?         
1 1 1 13 1  -18 o 2.415807  0.6895431 6.904146       3.496001  6.904146       3.496001  0.000000       0.000000  2.415807  0.6895431 ?         ?         ?              ?         
1 1 1 13 1  -17 o 3.436790  0.5359160 12.87813       3.683661  12.87813       3.683661  0.000000       0.000000  3.436790  0.5359160 ?         ?         ?              ?         
1 1 1 13 1  -16 o 1.253586  0.5642465 -0.8175590     2.971377  -0.8175590     2.971377  0.000000       0.000000  1.253586  0.5642465 ?         ?         ?              ?         
1 1 1 13 1  -15 o 1.977702  0.6653636 4.482787       3.112444  4.482787       3.112444  0.000000       0.000000  1.977702  0.6653636 ?         ?         ?              ?         
1 1 1 13 1  -14 o 1.729877  0.6386913 3.102217       2.919666  3.102217       2.919666  0.000000       0.000000  1.729877  0.6386913 ?         ?         ?              ?         
1 1 1 13 1  -13 o 2.382910  0.6331176 6.772284       3.068631  6.772284       3.068631  0.000000       0.000000  2.382910  0.6331176 ?         ?         ?              ?         
1 1 1 13 1  -12 o 2.024642  0.6367863 4.829844       2.875419  4.829844       2.875419  0.000000       0.000000  2.024642  0.6367863 ?         ?         ?              ?         
1 1 1 13 1  -11 o 2.000496  0.6371163 4.690253       2.871087  4.690253       2.871087  0.000000       0.000000  2.000496  0.6371163 ?         ?         ?              ?         
1 1 1 13 1  -10 o 1.255113  0.5437923 0.1837554      2.518842  0.1837554      2.518842  0.000000       0.000000  1.255113  0.5437923 ?         ?         ?              ?         
1 1 1 13 1  -9  f 2.750705  0.4286274 8.060396       2.358055  8.060396       2.358055  0.000000       0.000000  2.750705  0.4286274 ?         ?         ?              ?         
1 1 1 13 1  -8  o 0.9774696 0.4324592 -0.3380692     1.668682  -0.3380692     1.668682  0.000000       0.000000  0.9774696 0.4324592 ?         ?         ?              ?         
1 1 1 13 1  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 1  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 1  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 1  -4  o 1.947148  0.4775641 4.204174       1.845631  4.204174       1.845631  0.000000       0.000000  1.947148  0.4775641 ?         ?         ?              ?         
1 1 1 13 1  -3  o 1.799120  0.4902040 3.585798       1.811892  3.585798       1.811892  0.000000       0.000000  1.799120  0.4902040 ?         ?         ?              ?         
1 1 1 13 1  -2  o 1.075251  0.4350707 0.6217337      1.451473  0.6217337      1.451473  0.000000       0.000000  1.075251  0.4350707 ?         ?         ?              ?         
1 1 1 13 1  -1  f 1.336742  0.4651560 1.755849       1.524191  1.755849       1.524191  0.000000       0.000000  1.336742  0.4651560 ?         ?         ?              ?         
1 1 1 13 1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 1  3   o 1.640947  0.7184161 0.3887809      4.494432  0.000000       0.000000  0.3887809      4.494432  ?         ?         1.640947  0.7184161 ?              ?         
1 1 1 13 1  4   o 4.357893  0.5805460 20.95271       5.059916  0.000000       0.000000  20.95271       5.059916  ?         ?         4.357893  0.5805460 ?              ?         
1 1 1 13 1  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 1  6   o 1.834945  0.4809133 3.339225       2.530868  5.124593       3.162325  0.1582028      4.221104  2.100433  0.6686188 1.569458  0.6914182 0.5309746      0.9618265 
1 1 1 13 1  7   o 1.194428  0.3968252 -2.369264      2.275107  -2.122318      2.779783  -2.870314      3.959591  1.096024  0.5120983 1.292833  0.6063302 -0.1968091     0.7936504 
1 1 1 13 1  8   o 1.929414  0.7238131 3.950639       3.779317  3.950639       3.779317  0.000000       0.000000  1.929414  0.7238131 ?         ?         ?              ?         
1 1 1 13 1  9   o 1.761078  0.4645768 2.742625       2.321069  5.093659       3.385725  0.6579714      3.188153  2.081545  0.6939543 1.440610  0.6178622 0.6409349      0.9291535 
1 1 1 13 1  10  o 1.903229  0.6759911 4.063392       3.230690  0.000000       0.000000  4.063392       3.230690  ?         ?         1.903229  0.6759911 ?              ?         
1 1 1 13 1  11  o 2.179188  0.4723010 5.970145       2.703040  0.4270005E-04  4.700922  8.918993       3.303835  1.603979  0.7167460 2.754397  0.6152627 -1.150418      0.9446021 
1 1 1 13 1  12  o 2.811244  0.5170038 9.726972       2.823524  10.14933       4.910655  9.518381       3.451032  2.783001  0.8240011 2.839487  0.6246551 -0.5648565E-01 1.034008  
1 1 1 13 1  13  o 1.998846  0.4712222 4.470432       2.364522  2.100876       3.356567  6.804663       3.331453  1.628741  0.6607057 2.368952  0.6720636 -0.7402105     0.9424444 
1 1 1 13 1  14  o 1.396695  0.4294283 0.1472915      2.270567  1.307859       3.219336  -1.001428      3.202861  1.516890  0.6342440 1.276500  0.5791108 0.2403896      0.8588567 
1 1 1 13 1  15  o 1.884974  0.5334592 2.904171       3.207480  0.1755186      4.684102  5.313206       4.401226  1.628608  0.7223487 2.141341  0.7851925 -0.5127331     1.066918  
1 1 1 13 1  16  o 1.798693  0.4807340 3.107385       2.439067  4.404904       3.327403  1.600520       3.585797  1.979753  0.6873690 1.617633  0.6722681 0.3621198      0.9614679 
1 1 1 13 1  17  o 1.742441  0.4823301 2.478797       2.599424  4.265676       3.304834  -0.4201621     4.209428  1.962556  0.6848280 1.522327  0.6793966 0.4402288      0.9646601 
1 1 1 13 1  18  o 1.647401  0.4855960 1.621413       2.535439  1.706683       3.082337  1.442998       4.458593  1.565570  0.6338184 1.729232  0.7358586 -0.1636617     0.9711919 
1 1 1 13 1  19  o 2.060114  0.8069986 4.198239       4.836672  4.198239       4.836672  0.000000       0.000000  2.060114  0.8069986 ?         ?         ?              ?         
1 1 1 13 1  20  o 2.414976  0.5391858 6.407371       3.108152  3.050640       4.135431  10.76529       4.711967  1.865871  0.7413640 2.964082  0.7831120 -1.098211      1.078372  
1 1 1 13 1  21  o 2.504628  0.5314193 6.765126       2.833570  11.07578       4.850181  4.531471       3.491357  2.992671  0.7963564 2.016585  0.7038767 0.9760866      1.062839  
1 1 1 13 1  22  o 1.540405  0.1733657 2.395905       0.5341070 0.000000       0.000000  2.395905       0.5341070 ?         ?         1.540405  0.1733657 ?              ?         
1 1 1 13 1  23  o 4.761201  0.3629493 23.30544       3.299212  29.90067       5.805775  20.15992       4.009511  5.191741  0.5591356 4.330661  0.4629214 0.8610802      0.7258986 
1 1 1 13 1  24  o 2.389740  0.4966550 6.519132       2.618383  3.888340       3.382624  10.45190       4.135802  1.874068  0.6881834 2.905412  0.7162881 -1.031344      0.9933101 
1 1 1 13 1  25  o 2.676762  0.3835212 9.240430       1.578647  9.908881       1.756750  6.436143       3.598207  3.093911  0.2839043 2.259613  0.7125674 0.8342986      0.7670423 
1 1 1 13 1  26  o 1.416185  0.2453593 2.548862       0.8277490 -0.2010248     1.531082  3.684537       0.9839391 0.9431877 0.4159199 1.889183  0.2604139 -0.9459953     0.4907186 
1 1 1 13 1  27  o 0.9400664 0.2671769 0.5527616      0.7472116 0.4424927      1.254185  0.6134382      0.9303492 0.9675089 0.3994605 0.9126239 0.3549158 0.5488503E-01  0.5343537 
1 1 1 13 1  28  o 3.997720  0.4521897 22.20480       2.101014  14.98159       5.776569  23.30602       2.255491  3.234155  0.8728120 4.761285  0.2368573 -1.527131      0.9043794 
1 1 1 13 1  29  o 5.177835  0.3348643 32.87904       2.605366  23.95114       5.582816  35.36477       2.945820  4.496805  0.6207536 5.858864  0.2513986 -1.362059      0.6697285 
1 1 1 13 1  30  o 1.685459  0.3220516 4.200831       1.276336  -9.911818      5.131786  5.131366       1.317742  1.149789  0.5717297 2.221129  0.2966379 -1.071340      0.6441032 
1 1 1 13 1  31  o 1.847825  0.5327366 3.102762       3.237309  5.251951       4.421087  0.6182875      4.753452  2.068867  0.7814376 1.626783  0.7242846 0.4420837      1.065473  
1 1 1 13 1  32  o 2.318576  0.3639372 6.313094       1.457659  5.715304       3.002592  6.497422       1.667316  2.152249  0.6459475 2.484903  0.3354891 -0.3326542     0.7278743 
1 1 1 13 1  33  o 2.223556  0.2453762 4.759609       1.012313  7.635108       1.782345  3.390288       1.229951  2.690264  0.3312584 1.756847  0.3620852 0.9334167      0.4907523 
1 1 1 13 1  34  o 1.598380  0.4431913 1.832405       1.200074  4.960785       4.575081  1.601253       1.243620  1.966428  0.7802635 1.230332  0.4205506 0.7360959      0.8863825 
1 1 1 13 1  35  o 2.913982  0.4642276 12.79965       2.080526  8.314123       5.605555  13.51628       2.240567  2.263034  0.8736563 3.564930  0.3142512 -1.301896      0.9284552 
1 1 1 13 1  36  o 6.349510  0.2153956 43.51706       2.550763  41.14887       4.406852  44.71022       3.128017  6.142506  0.3587178 6.556515  0.2385427 -0.4140091     0.4307912 
1 1 1 13 1  37  o 3.618406  0.2363017 14.12583       1.706868  14.79877       2.509025  13.54610       2.328790  3.693913  0.3396161 3.542898  0.3286561 0.1510148      0.4726034 
1 1 1 13 1  38  o 1.344519  0.3530307 2.003656       1.223964  0.9869792      2.508508  2.321325       1.402205  1.279053  0.5483031 1.409985  0.4448443 -0.1309326     0.7060614 
1 1 1 13 1  39  o 0.8505902 0.2750656 -0.7038097     1.067053  -1.440184      1.599108  -0.1127543     1.432658  0.7970642 0.3773408 0.9041162 0.4003227 -0.1070520     0.5501312 
1 1 1 13 1  40  o 3.341422  0.2247836 12.24619       1.428447  11.37653       2.359211  12.74953       1.794839  3.203606  0.3682117 3.479237  0.2579358 -0.2756305     0.4495673 
1 1 1 13 1  41  o 1.138817  0.3657756 0.2425048      1.284551  0.5656049      3.553339  0.1939324      1.377726  1.347701  0.6108431 0.9299331 0.4025394 0.4177675      0.7315512 
1 1 1 13 1  42  o 1.554388  0.3640481 3.051076       1.341531  2.398320       1.911079  3.685224       1.883641  1.412466  0.5174820 1.696311  0.5121880 -0.2838449     0.7280962 
1 1 1 13 1  43  o 2.112222  0.3404214 5.543590       1.412464  6.572663       2.051348  4.615855       1.947728  2.325056  0.4574338 1.899389  0.5042828 0.4256668      0.6808428 
1 1 1 13 1  44  f 1.036941  0.3490199 -0.9069279     1.542873  -1.284698      3.630438  -0.8236597     1.704452  1.197517  0.5673931 0.8763646 0.4066014 0.3211519      0.6980398 
1 1 1 13 1  45  o 2.454978  0.4144051 6.114018       1.535667  12.83351       4.085083  5.008171       1.657221  2.872018  0.7141925 2.037938  0.4205420 0.8340797      0.8288103 
1 1 1 13 1  46  o 1.448567  0.3495105 2.322942       1.230853  4.488568       2.084301  1.163324       1.525198  1.793832  0.5381381 1.103302  0.4461364 0.6905304      0.6990209 
1 1 1 13 1  47  o 1.246333  0.3737943 1.717910       1.379759  0.8471885      3.738679  1.855199       1.484555  1.269632  0.5934416 1.223035  0.4546600 0.4659712E-01  0.7475886 
1 1 1 13 1  48  f 1.148748  0.3343335 1.436499       1.200049  1.613390       2.017018  1.339574       1.493055  1.193356  0.5007020 1.104139  0.4431852 0.8921659E-01  0.6686670 
1 1 1 13 2  -46 o 1.341120  0.4547485 0.3085861      2.687234  -1.529584      3.023307  7.225077       5.864517  1.027664  0.4951395 1.654577  0.7629033 -0.6269134     0.9094969 
1 1 1 13 2  -45 o 1.060571  0.3738437 -4.638903      2.798120  -6.068573      3.441537  -1.850757      4.806093  0.8995132 0.4504766 1.221628  0.5967473 -0.3221148     0.7476874 
1 1 1 13 2  -44 o 1.792317  0.5444933 5.055690       3.212357  2.683456       3.810228  10.88613       5.973416  1.478997  0.6539585 2.105637  0.8707641 -0.6266402     1.088987  
1 1 1 13 2  -43 o 2.135512  0.8787056 10.43536       6.042598  10.43536       6.042598  0.000000       0.000000  2.135512  0.8787056 ?         ?         ?              ?         
1 1 1 13 2  -42 o 1.594785  0.7242973 2.886195       5.027635  0.000000       0.000000  2.886195       5.027635  ?         ?         1.594785  0.7242973 ?              ?         
1 1 1 13 2  -41 o 1.590595  0.5158585 2.395776       3.781480  3.997238       5.124881  0.4818115      5.602637  1.689735  0.7522006 1.491454  0.7061403 0.1982810      1.031717  
1 1 1 13 2  -40 o 2.298471  0.5841742 9.472214       3.690511  13.95658       5.352637  5.408802       5.095213  2.772589  0.8682926 1.824353  0.7817326 0.9482354      1.168348  
1 1 1 13 2  -39 o 1.979415  0.5143571 6.114495       2.834653  8.101646       3.849419  3.760401       4.189784  2.271496  0.7391245 1.687335  0.7155052 0.5841612      1.028714  
1 1 1 13 2  -38 o 1.985110  0.5891330 6.705038       3.950145  6.987539       5.656107  6.436057       5.519110  2.007644  0.8401675 1.962575  0.8260929 0.4506969E-01  1.178266  
1 1 1 13 2  -37 o 1.139464  0.3826007 -2.025026      2.280223  -2.536806      2.918347  -1.222887      3.653590  1.032981  0.4947644 1.245947  0.5837306 -0.2129656     0.7652014 
1 1 1 13 2  -36 o 1.238085  0.3931418 -0.2607004     2.120768  1.470412       2.850610  -2.406586      3.173792  1.382993  0.5884511 1.093176  0.5215048 0.2898166      0.7862836 
1 1 1 13 2  -35 o 1.860941  0.7150799 4.837298       3.742373  0.000000       0.000000  4.837298       3.742373  ?         ?         1.860941  0.7150799 ?              ?         
1 1 1 13 2  -34 o 2.112625  0.4992263 6.169769       2.567220  8.739695       3.816780  4.046542       3.469247  2.460843  0.7258641 1.764408  0.6855865 0.6964346      0.9984526 
1 1 1 13 2  -33 o 2.219790  0.5036247 6.944683       2.547545  6.371925       3.786740  7.418246       3.443252  2.116108  0.7333613 2.323472  0.6904582 -0.2073638     1.007249  
1 1 1 13 2  -32 o 2.452989  0.5359831 7.496550       3.019414  3.954376       3.792059  13.63267       4.990996  1.811609  0.7130389 3.094368  0.8004292 -1.282759      1.071966  
1 1 1 13 2  -31 o 2.302246  0.5703637 7.470699       3.233040  6.626210       5.574975  7.898619       3.968510  2.184235  0.8630149 2.420257  0.7459652 -0.2360222     1.140727  
1 1 1 13 2  -30 o 1.923873  0.5059290 4.343426       2.350867  3.305268       5.452123  4.580520       2.605520  1.898877  0.8110221 1.948870  0.6050618 -0.4999244E-01 1.011858  
1 1 1 13 2  -29 o 1.756312  0.4985535 2.952901       2.262972  2.679379       5.433523  3.010302       2.489126  1.857725  0.8017822 1.654899  0.5927628 0.2028257      0.9971070 
1 1 1 13 2  -28 o 3.231432  0.2943352 11.25867       1.902008  11.16170       2.702443  11.35384       2.677422  3.215393  0.4202353 3.247471  0.4122318 -0.3207779E-01 0.5886704 
1 1 1 13 2  -27 o 3.962033  0.4684304 20.19642       3.268234  14.75071       5.442095  23.26838       4.087391  3.303752  0.8258656 4.620314  0.4423283 -1.316562      0.9368609 
1 1 1 13 2  -26 o 1.703881  0.4223089 3.317641       1.818899  4.060903       2.405225  2.324793       2.779882  1.848228  0.5825602 1.559534  0.6115578 0.2886941      0.8446178 
1 1 1 13 2  -25 o 4.768888  0.2622030 24.29073       2.499315  24.80856       3.610530  23.81429       3.463203  4.814169  0.3749899 4.723606  0.3665846 0.9056282E-01  0.5244061 
1 1 1 13 2  -24 o 2.524116  0.4057367 7.612107       2.005092  8.554687       2.894594  6.742604       2.780126  2.690533  0.5562952 2.357698  0.5907831 0.3328347      0.8114734 
1 1 1 13 2  -23 o 1.751638  0.4291202 3.591569       2.005104  0.7913517      3.465500  5.000726       2.458384  1.461892  0.6356129 2.041385  0.5766911 -0.5794926     0.8582403 
1 1 1 13 2  -22 o 1.677117  0.3993518 2.470455       1.951034  -1.328526      2.863481  5.762278       2.665502  1.161481  0.5346462 2.192754  0.5933641 -1.031272      0.7987037 
1 1 1 13 2  -21 o 1.904561  0.4492822 3.846774       2.090707  2.001137       2.757876  6.340689       3.205843  1.530117  0.6062232 2.279005  0.6632582 -0.7488879     0.8985644 
1 1 1 13 2  -20 o 1.941336  0.5799063 4.354481       2.424227  4.354481       2.424227  0.000000       0.000000  1.941336  0.5799063 ?         ?         ?              ?         
1 1 1 13 2  -19 o 5.956132  0.3751289 37.16570       4.468635  37.16570       4.468635  0.000000       0.000000  5.956132  0.3751289 ?         ?         ?              ?         
1 1 1 13 2  -18 o 2.469502  0.4373521 7.094016       2.152252  7.239462       2.928735  6.923247       3.173462  2.509131  0.5930012 2.429873  0.6430063 0.7925725E-01  0.8747042 
1 1 1 13 2  -17 o 1.305408  0.5451471 0.7171077      2.374233  0.7171077      2.374233  0.000000       0.000000  1.305408  0.5451471 ?         ?         ?              ?         
1 1 1 13 2  -16 o 1.634779  0.5862811 2.687616       2.435701  2.687616       2.435701  0.000000       0.000000  1.634779  0.5862811 ?         ?         ?              ?         
1 1 1 13 2  -15 o 1.851758  0.4037344 3.649024       1.694969  5.265596       2.524139  2.321462       2.287405  2.151686  0.5753909 1.551831  0.5665078 0.5998548      0.8074687 
1 1 1 13 2  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 2  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 2  -12 o 2.829653  0.4601292 8.534286       2.604012  8.534286       2.604012  0.000000       0.000000  2.829653  0.4601292 ?         ?         ?              ?         
1 1 1 13 2  -11 o 1.955290  0.3917070 4.328154       1.601586  4.271303       2.272617  4.384247       2.257428  1.942768  0.5564362 1.967811  0.5514674 -0.2504361E-01 0.7834141 
1 1 1 13 2  -10 o 1.417655  0.3662857 1.728187       1.420590  0.5656792      2.004721  2.900713       2.013341  1.198892  0.5008216 1.636418  0.5346388 -0.4375259     0.7325714 
1 1 1 13 2  -9  o 2.476087  0.3341000 6.721754       1.615897  5.912636       2.294449  7.517988       2.276108  2.292139  0.5132729 2.660036  0.4278342 -0.3678966     0.6682000 
1 1 1 13 2  -8  o 2.559096  0.3711530 7.402380       1.797076  6.897922       2.974787  7.692267       2.255063  2.426669  0.6128007 2.691524  0.4189194 -0.2648547     0.7423060 
1 1 1 13 2  -7  o 2.367386  0.4629009 6.203482       2.113193  0.000000       0.000000  6.203482       2.113193  ?         ?         2.367386  0.4629009 ?              ?         
1 1 1 13 2  -6  o 1.842708  0.5183671 3.851233       1.990638  0.000000       0.000000  3.851233       1.990638  ?         ?         1.842708  0.5183671 ?              ?         
1 1 1 13 2  -5  o 3.619977  0.3563341 13.72942       2.579843  0.000000       0.000000  13.72942       2.579843  ?         ?         3.619977  0.3563341 ?              ?         
1 1 1 13 2  -4  o 4.409391  0.3306681 20.24943       2.916090  0.000000       0.000000  20.24943       2.916090  ?         ?         4.409391  0.3306681 ?              ?         
1 1 1 13 2  -3  o 3.015682  0.3638339 9.552338       2.194415  0.000000       0.000000  9.552338       2.194415  ?         ?         3.015682  0.3638339 ?              ?         
1 1 1 13 2  -2  o 1.288764  0.3112455 1.311848       1.136984  -0.6038460     1.661485  2.999052       1.559255  0.9368811 0.4217899 1.640647  0.4578082 -0.7037656     0.6224911 
1 1 1 13 2  -1  o 4.424308  0.2285626 20.35694       2.021592  21.08696       2.866202  19.63425       2.851779  4.505950  0.3180463 4.342666  0.3283442 0.1632843      0.4571251 
1 1 1 13 2  0   o 3.127977  0.3461474 10.23153       2.165482  0.000000       0.000000  10.23153       2.165482  ?         ?         3.127977  0.3461474 ?              ?         
1 1 1 13 2  1   o 3.264854  0.3335112 11.11151       2.177731  0.000000       0.000000  11.11151       2.177731  ?         ?         3.264854  0.3335112 ?              ?         
1 1 1 13 2  2   o 1.362399  0.4400591 1.974018       1.366045  0.000000       0.000000  1.974018       1.366045  ?         ?         1.362399  0.4400591 ?              ?         
1 1 1 13 2  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 2  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 2  5   o 2.111170  0.7696334 5.259119       4.219718  0.000000       0.000000  5.259119       4.219718  ?         ?         2.111170  0.7696334 ?              ?         
1 1 1 13 2  6   o 1.922972  0.5468360 3.536628       3.216838  3.304986       4.424582  3.796359       4.685186  1.885612  0.7607845 1.960332  0.7857005 -0.7472026E-01 1.093672  
1 1 1 13 2  7   o 3.151376  0.4807126 11.59722       2.892195  10.36060       3.706339  13.52273       4.624857  2.962288  0.6439591 3.340464  0.7139014 -0.3781757     0.9614252 
1 1 1 13 2  8   o 2.215384  0.5073820 6.042014       2.653789  7.256359       3.343189  3.973440       4.363404  2.463334  0.6636651 1.967434  0.7676552 0.4959005      1.014764  
1 1 1 13 2  9   o 3.556943  0.5881735 14.93286       3.968033  20.80227       6.839454  11.95487       4.871760  4.022035  0.8751261 3.091851  0.7860959 0.9301836      1.176347  
1 1 1 13 2  10  o 2.665513  0.5151808 8.920644       2.905158  10.63859       3.790219  6.473839       4.523347  3.017421  0.6474431 2.313605  0.8015377 0.7038157      1.030362  
1 1 1 13 2  11  o 5.358867  0.3215498 30.28166       3.334419  29.31610       4.192430  31.94398       5.500889  5.283445  0.3967515 5.434288  0.5061279 -0.1508427     0.6430997 
1 1 1 13 2  12  o 4.520278  0.4166549 21.53637       3.766792  21.53637       3.766792  0.000000       0.000000  4.520278  0.4166549 ?         ?         ?              ?         
1 1 1 13 2  13  o 2.866676  0.4994434 9.152487       2.827997  6.601569       3.570812  13.44463       4.631867  2.360279  0.7035270 3.373073  0.7091014 -1.012794      0.9988869 
1 1 1 13 2  14  o 1.140377  0.3912650 -7.340248      2.727574  -1.563532      4.175578  -11.63974      3.602338  1.431813  0.6540537 0.8489414 0.4296127 0.5828711      0.7825301 
1 1 1 13 2  15  o 1.107874  0.3719313 -3.235003      2.229811  -3.597908      3.207183  -2.895447      3.102290  1.096481  0.5234021 1.119267  0.5285657 -0.2278614E-01 0.7438625 
1 1 1 13 2  16  o 3.890589  0.4913659 16.23694       3.823406  16.23694       3.823406  0.000000       0.000000  3.890589  0.4913659 ?         ?         ?              ?         
1 1 1 13 2  17  o 1.534982  0.4447986 1.099197       2.299112  2.957355       3.143558  -1.037872      3.371238  1.748906  0.6593310 1.321057  0.5972149 0.4278493      0.8895971 
1 1 1 13 2  18  o 1.571013  0.4872271 -0.3409153     3.041561  -2.874986      4.266394  2.278105       4.337316  1.351572  0.6324420 1.790454  0.7413355 -0.4388820     0.9744543 
1 1 1 13 2  19  o 1.425620  0.4525278 -1.236447      2.694131  1.252136       4.145289  -3.056379      3.544919  1.654104  0.7068445 1.197136  0.5652402 0.4569678      0.9050556 
1 1 1 13 2  20  o 3.925379  0.4407687 18.52900       3.110110  15.03804       5.138453  20.54725       3.907043  3.477996  0.7599503 4.372762  0.4467478 -0.8947656     0.8815374 
1 1 1 13 2  21  o 1.499861  0.4722280 0.2904773      2.671548  -1.078017      5.085486  0.8120889      3.139675  1.565115  0.7175001 1.434607  0.6141585 0.1305079      0.9444559 
1 1 1 13 2  22  o 1.865034  0.4371110 3.406125       1.681427  2.606319       1.922477  6.009047       3.468161  1.542034  0.5229040 2.188034  0.7005967 -0.6459999     0.8742221 
1 1 1 13 2  23  o 3.691950  0.2709011 13.61386       1.789209  16.90864       3.543099  12.48607       2.072935  3.924208  0.4514412 3.459691  0.2995838 0.4645176      0.5418022 
1 1 1 13 2  24  o 3.710202  0.4737665 17.21096       3.152003  16.02023       5.516168  17.78823       3.840798  3.427149  0.8164213 3.993255  0.4809107 -0.5661058     0.9475330 
1 1 1 13 2  25  o 2.441813  0.4275613 7.888918       1.168607  5.542189       5.154307  8.016086       1.199852  2.084374  0.8278303 2.799253  0.2143166 -0.7148786     0.8551225 
1 1 1 13 2  26  o 1.693503  0.4003068 3.469834       1.664118  4.303711       1.919603  0.9476779      3.338460  1.928024  0.4952124 1.458982  0.6290841 0.4690422      0.8006136 
1 1 1 13 2  27  o 2.110813  0.5784352 5.476334       3.497070  6.707896       5.097184  4.381103       4.806788  2.245978  0.8409793 1.975648  0.7944200 0.2703292      1.156870  
1 1 1 13 2  28  o 3.902625  0.3792227 15.30871       2.297458  20.55288       5.585609  14.24083       2.520546  4.127624  0.6766132 3.677626  0.3426865 0.4499974      0.7584454 
1 1 1 13 2  29  o 1.122341  0.2916932 0.5996885      1.016351  -1.093865      1.433175  2.313061       1.441536  0.7977301 0.3710371 1.446951  0.4501901 -0.6492209     0.5833864 
1 1 1 13 2  30  o 1.180508  0.3570797 0.5825829      1.413460  -8.067346      4.516803  1.521605       1.488206  1.109035  0.5488254 1.251982  0.4569620 -0.1429465     0.7141593 
1 1 1 13 2  31  o 1.542290  0.3074380 2.589497       1.151421  4.461753       1.591575  0.5335880      1.667809  1.995463  0.4124311 1.089117  0.4560408 0.9063462      0.6148761 
1 1 1 13 2  32  o 1.663764  0.3486221 3.269699       1.283803  2.306613       1.858725  4.148265       1.775292  1.445681  0.5128228 1.881846  0.4724005 -0.4361652     0.6972442 
1 1 1 13 2  33  o 3.554289  0.4222161 12.94486       1.586919  19.30975       5.756841  12.42143       1.650881  3.648580  0.8100318 3.459999  0.2385667 0.1885808      0.8444321 
1 1 1 13 2  34  o 1.308965  0.4106262 -0.1173046E-01 2.308776  2.131964       2.951262  -3.392956      3.706494  1.484053  0.6127522 1.133877  0.5468001 0.3501762      0.8212525 
1 1 1 13 2  35  o 1.925579  0.4245442 5.026342       1.814785  3.987157       3.312118  5.472172       2.169423  1.746109  0.6722678 2.105048  0.5186589 -0.3589383     0.8490884 
1 1 1 13 2  36  f 4.065677  0.3707115 19.75402       2.758642  12.77867       3.740176  28.07582       4.085241  3.134714  0.6185400 4.996640  0.4087988 -1.861927      0.7414231 
1 1 1 13 2  37  o 1.620158  0.3666659 3.254087       1.353210  2.844506       1.951162  3.633677       1.878369  1.529575  0.5266278 1.710742  0.5103319 -0.1811668     0.7333318 
1 1 1 13 2  38  o 1.744895  0.4566846 3.585705       1.808490  5.580692       4.000894  3.073409       2.027439  1.918975  0.7388566 1.570815  0.5369677 0.3481603      0.9133692 
1 1 1 13 2  39  f 1.721970  0.4295589 3.771541       1.678903  4.556234       3.408544  3.520182       1.929153  1.780579  0.6828591 1.663360  0.5213317 0.1172193      0.8591177 
1 1 1 13 2  40  o 3.480989  0.2162021 12.68130       1.415549  14.47663       2.521921  11.85549       1.710398  3.614460  0.3488654 3.347517  0.2554726 0.2669432      0.4324042 
1 1 1 13 2  41  o 1.818712  0.3940716 4.888869       1.924363  6.844875       2.317107  0.5405698      3.454782  2.321868  0.5126774 1.315556  0.5986080 1.006312       0.7881432 
1 1 1 13 2  42  o 1.233710  0.3846309 0.8169730      1.845005  1.352654       2.298667  -0.1530534     3.093249  1.260045  0.5319009 1.207374  0.5557384 0.5267048E-01  0.7692618 
1 1 1 13 2  43  o 2.120824  0.4499672 6.539039       1.978335  6.300920       2.365986  7.092430       3.606874  2.172013  0.5454220 2.069635  0.7158191 0.1023774      0.8999345 
1 1 1 13 2  44  o 2.273792  0.4689326 7.561055       1.818219  10.06070       5.942274  7.302855       1.909818  2.036962  0.8572788 2.510623  0.3803475 -0.4736612     0.9378652 
1 1 1 13 2  45  o 1.473809  0.4236536 3.168134       1.862533  2.955825       3.819427  3.234372       2.133386  1.449585  0.6470292 1.498034  0.5470674 -0.4844987E-01 0.8473073 
1 1 1 13 2  46  o 0.8836163 0.2927037 -1.063040      1.326109  0.3384040      1.919435  -2.342872      1.834265  1.013978  0.4551950 0.7532547 0.3681023 0.2607232      0.5854074 
1 1 1 13 3  -44 o 1.999691  0.5214393 8.437426       2.859455  6.405357       4.055243  10.44688       4.032613  1.731760  0.7169117 2.267621  0.7573858 -0.5358615     1.042879  
1 1 1 13 3  -43 o 1.825896  0.4823524 5.806685       2.741153  1.648543       3.926323  9.760565       3.828671  1.351665  0.6235837 2.300126  0.7360699 -0.9484611     0.9647049 
1 1 1 13 3  -42 f 1.277019  0.3848621 1.027302       1.873040  -1.269512      2.662268  3.278484       2.635689  1.028016  0.4867349 1.526023  0.5962923 -0.4980068     0.7697242 
1 1 1 13 3  -41 o 1.430142  0.4199798 2.389262       2.002720  1.618623       3.032178  2.985600       2.667321  1.353902  0.5914845 1.506383  0.5963875 -0.1524804     0.8399595 
1 1 1 13 3  -40 o 4.185545  0.2650204 19.75970       2.210560  17.68286       3.018213  22.16285       3.246685  3.938345  0.3831828 4.432745  0.3662161 -0.4943993     0.5300409 
1 1 1 13 3  -39 o 1.688041  0.4177972 3.915796       1.798499  4.882862       2.457719  2.800931       2.638854  1.877275  0.5884420 1.498806  0.5932572 0.3784683      0.8355944 
1 1 1 13 3  -38 o 1.412774  0.4140410 1.610863       2.180727  3.906194       2.767656  -2.147498      3.541512  1.681955  0.6216744 1.143592  0.5470288 0.5383621      0.8280819 
1 1 1 13 3  -37 o 2.254478  0.4677687 7.138606       2.252034  5.641788       2.956896  9.206201       3.475238  1.981589  0.6479424 2.527368  0.6748339 -0.5457795     0.9355373 
1 1 1 13 3  -36 o 3.303600  0.4242946 15.01513       2.548411  17.76992       3.257343  10.66838       4.091677  3.950567  0.4122628 2.656634  0.7417163 1.293933       0.8485892 
1 1 1 13 3  -35 o 2.446808  0.3939238 7.937633       1.961696  5.358240       2.971587  9.930005       2.611650  1.960921  0.6499565 2.932696  0.4452644 -0.9717751     0.7878476 
1 1 1 13 3  -34 o 1.498949  0.4075514 2.004949       1.951259  4.592206       2.709569  -0.7821906     2.812289  1.852533  0.6208215 1.145364  0.5281790 0.7071683      0.8151028 
1 1 1 13 3  -33 o 1.688088  0.3624773 2.268860       1.847271  -2.593706      2.584390  7.348375       2.641414  0.9629543 0.4623776 2.413221  0.5583601 -1.450267      0.7249545 
1 1 1 13 3  -32 o 1.256325  0.3527072 -0.5461545     1.823277  -7.293470      2.944370  3.650381       2.322054  0.8143865 0.4090766 1.698264  0.5746877 -0.8838779     0.7054145 
1 1 1 13 3  -31 o 1.066792  0.4914472 -0.8994886     2.425928  0.000000       0.000000  -0.8994886     2.425928  ?         ?         1.066792  0.4914472 ?              ?         
1 1 1 13 3  -30 o 1.817876  0.4666534 4.369575       2.193128  1.778071       4.849184  5.035963       2.458988  1.639179  0.7305438 1.996572  0.5808333 -0.3573930     0.9333068 
1 1 1 13 3  -29 o 4.330386  0.4117242 21.15534       3.382125  26.94130       6.015471  18.48091       4.089752  4.655185  0.6461043 4.005587  0.5105060 0.6495986      0.8234484 
1 1 1 13 3  -28 f 4.249919  0.4651158 26.88404       2.666745  14.20981       5.786266  30.30214       3.004902  3.102984  0.8875965 5.396853  0.2783939 -2.293869      0.9302316 
1 1 1 13 3  -27 o 1.798706  0.4405066 3.791297       1.927348  3.697701       2.894365  3.865864       2.583423  1.787300  0.6393012 1.810112  0.6061999 -0.2281213E-01 0.8810133 
1 1 1 13 3  -26 o 1.551987  0.4043543 2.497049       1.643857  2.581438       2.496581  2.432461       2.184148  1.579554  0.5891289 1.524421  0.5540189 0.5513322E-01  0.8087087 
1 1 1 13 3  -25 o 2.166652  0.3750848 5.623804       1.748017  3.052294       2.613672  7.704840       2.351239  1.672096  0.6063010 2.661208  0.4417616 -0.9891124     0.7501695 
1 1 1 13 3  -24 f 1.357318  0.3903000 1.270653       1.691519  0.2093076      2.674962  1.977833       2.183504  1.272981  0.5558575 1.441656  0.5480499 -0.1686753     0.7806000 
1 1 1 13 3  -23 f 3.499624  0.3090099 13.31133       2.158115  13.87809       3.179980  12.82741       2.938387  3.562273  0.4463414 3.436976  0.4274669 0.1252961      0.6180199 
1 1 1 13 3  -22 o 1.253200  0.3668354 -1.300957      1.800446  -5.014049      2.425823  3.253078       2.686517  0.8079743 0.4002613 1.698425  0.6148689 -0.8904509     0.7336708 
1 1 1 13 3  -21 o 3.428633  0.3078192 12.71371       2.091822  10.63592       2.807454  15.30688       3.136364  3.105937  0.4519496 3.751330  0.4180337 -0.6453924     0.6156384 
1 1 1 13 3  -20 f 1.686304  0.4221583 3.146202       1.876979  1.564265       2.766508  4.495485       2.554989  1.445885  0.5947080 1.926723  0.5993270 -0.4808388     0.8443166 
1 1 1 13 3  -19 o 1.331813  0.5663404 0.8130401      2.637579  0.000000       0.000000  0.8130401      2.637579  ?         ?         1.331813  0.5663404 ?              ?         
1 1 1 13 3  -18 o 1.607235  0.4098984 2.325486       1.832413  0.3074317      2.506280  4.643131       2.685879  1.250042  0.5420148 1.964428  0.6150502 -0.7143855     0.8197968 
1 1 1 13 3  -17 o 2.245513  0.4169377 5.991657       1.911694  5.026776       2.674088  7.000255       2.733994  2.050736  0.6082583 2.440291  0.5704122 -0.3895545     0.8338754 
1 1 1 13 3  -16 o 1.885821  0.3853840 3.817611       1.768376  0.9200616      2.484387  6.793310       2.517668  1.336594  0.5578658 2.435049  0.5318544 -1.098455      0.7707680 
1 1 1 13 3  -15 o 1.774178  0.4156052 3.529832       1.714276  3.431456       2.570247  3.608661       2.300778  1.761453  0.6045442 1.786903  0.5704709 -0.2545011E-01 0.8312104 
1 1 1 13 3  -14 o 0.8382833 0.2830899 -2.267287      1.328825  -2.462273      1.941583  -2.095477      1.822545  0.8416058 0.4032227 0.8349609 0.3974558 0.6644905E-02  0.5661799 
1 1 1 13 3  -13 o 1.838664  0.5650733 3.802167       2.279066  3.802167       2.279066  0.000000       0.000000  1.838664  0.5650733 ?         ?         ?              ?         
1 1 1 13 3  -12 f 2.432179  0.5765467 6.762383       2.761790  6.762383       2.761790  0.000000       0.000000  2.432179  0.5765467 ?         ?         ?              ?         
1 1 1 13 3  -11 o 2.504968  0.5810058 7.159010       2.854351  7.159010       2.854351  0.000000       0.000000  2.504968  0.5810058 ?         ?         ?              ?         
1 1 1 13 3  -10 o 1.442497  0.3740516 0.5770121      1.639923  4.237666       2.581121  -1.901006      2.123642  1.939009  0.6022587 0.9459841 0.4437825 0.9930252      0.7481033 
1 1 1 13 3  -9  o 1.674947  0.4024981 2.741951       1.741936  4.509337       2.431124  0.8772768      2.497140  1.995972  0.5766349 1.353923  0.5617036 0.6420488      0.8049961 
1 1 1 13 3  -8  o 4.030848  0.2874900 16.82525       2.293687  13.83080       3.072509  20.59472       3.447265  3.622686  0.4240651 4.439010  0.3882922 -0.8163238     0.5749800 
1 1 1 13 3  -7  o 2.963157  0.4095619 9.220552       2.427192  9.220552       2.427192  0.000000       0.000000  2.963157  0.4095619 ?         ?         ?              ?         
1 1 1 13 3  -6  o 1.419830  0.5609431 1.495613       2.355102  0.000000       0.000000  1.495613       2.355102  ?         ?         1.419830  0.5609431 ?              ?         
1 1 1 13 3  -5  o 3.703442  0.3835923 14.32068       2.841224  0.000000       0.000000  14.32068       2.841224  ?         ?         3.703442  0.3835923 ?              ?         
1 1 1 13 3  -4  o 4.585952  0.3386744 21.75699       3.106289  0.000000       0.000000  21.75699       3.106289  ?         ?         4.585952  0.3386744 ?              ?         
1 1 1 13 3  -3  o 2.790186  0.3949232 8.151765       2.203818  0.000000       0.000000  8.151765       2.203818  ?         ?         2.790186  0.3949232 ?              ?         
1 1 1 13 3  -2  o 1.603621  0.3744452 2.698461       1.340202  2.740956       2.352408  2.678040       1.630728  1.636063  0.5772883 1.571179  0.4770482 0.6488442E-01  0.7488904 
1 1 1 13 3  -1  f 1.909164  0.3420445 3.716229       1.358197  6.246535       2.157778  2.055917       1.747894  2.386151  0.4688685 1.432177  0.4981366 0.9539745      0.6840890 
1 1 1 13 3  0   o 3.134157  0.2323788 9.867104       1.435186  11.91058       2.278726  8.523573       1.847700  3.393550  0.3357437 2.874764  0.3213655 0.5187857      0.4647576 
1 1 1 13 3  1   o 1.521655  0.4549476 2.506004       1.491547  0.000000       0.000000  2.506004       1.491547  ?         ?         1.521655  0.4549476 ?              ?         
1 1 1 13 3  2   o 0.8932911 0.3594074 0.4231454      0.9844742 0.000000       0.000000  0.4231454      0.9844742 ?         ?         0.8932911 0.3594074 ?              ?         
1 1 1 13 3  3   o 0.6107800 0.2909133 -1.219007      0.9794356 0.000000       0.000000  -1.219007      0.9794356 ?         ?         0.6107800 0.2909133 ?              ?         
1 1 1 13 3  4   o 4.553378  0.3261193 21.35905       2.480110  23.37858       5.281626  20.78777       2.809071  4.612980  0.5724744 4.493776  0.3125512 0.1192040      0.6522386 
1 1 1 13 3  5   o 3.658839  0.7271151 15.83769       5.133317  0.000000       0.000000  15.83769       5.133317  ?         ?         3.658839  0.7271151 ?              ?         
1 1 1 13 3  6   o 2.059325  0.3813782 4.548358       1.512916  0.000000       0.000000  4.548358       1.512916  ?         ?         2.059325  0.3813782 ?              ?         
1 1 1 13 3  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 3  8   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 3  9   o 1.541312  0.7054429 -1.681801      4.888643  -1.681801      4.888643  0.000000       0.000000  1.541312  0.7054429 ?         ?         ?              ?         
1 1 1 13 3  10  o 1.494606  0.6765755 -1.092852      4.343471  -1.092852      4.343471  0.000000       0.000000  1.494606  0.6765755 ?         ?         ?              ?         
1 1 1 13 3  11  o 1.656781  0.6924693 1.574636       3.835469  1.574636       3.835469  0.000000       0.000000  1.656781  0.6924693 ?         ?         ?              ?         
1 1 1 13 3  12  o 2.935764  0.5060497 10.95442       3.006728  12.76726       3.705313  7.459212       5.144965  3.416710  0.5422340 2.454817  0.8545920 0.9618926      1.012099  
1 1 1 13 3  13  o 2.245608  0.5400795 6.099159       2.904241  6.794013       3.595121  4.793934       4.927306  2.378255  0.7052430 2.112960  0.8181539 0.2652955      1.080159  
1 1 1 13 3  14  o 1.704121  0.4701968 2.640105       2.324743  2.067553       3.454500  3.114029       3.142911  1.649466  0.6698690 1.758776  0.6600118 -0.1093107     0.9403936 
1 1 1 13 3  15  o 2.357455  0.4689969 6.595836       2.508714  9.985437       3.566125  3.274806       3.529869  2.910633  0.6308120 1.804277  0.6941964 1.106356       0.9379938 
1 1 1 13 3  16  o 1.783569  0.4624751 2.563021       2.447039  6.206659       3.526745  -0.8196656     3.398109  2.244464  0.7051162 1.322674  0.5986184 0.9217893      0.9249501 
1 1 1 13 3  17  o 1.625894  0.5010668 1.229280       2.861390  1.022117       5.278894  1.315471       3.404995  1.726977  0.7663685 1.524811  0.6457175 0.2021656      1.002134  
1 1 1 13 3  18  o 1.330272  0.4348364 -1.855473      2.811668  -7.584878      5.211695  0.4966761      3.339310  1.241537  0.6095543 1.419008  0.6203017 -0.1774714     0.8696727 
1 1 1 13 3  19  o 1.728624  0.4768271 -0.3128799     1.661504  9.652267       5.242634  -1.425526      1.751807  2.592735  0.8634946 0.8645124 0.4047633 1.728223       0.9536542 
1 1 1 13 3  20  o 1.473597  0.4871648 2.407096       1.669840  0.000000       0.000000  2.407096       1.669840  ?         ?         1.473597  0.4871648 ?              ?         
1 1 1 13 3  21  o 1.921156  0.7268399 4.448137       3.828886  0.000000       0.000000  4.448137       3.828886  ?         ?         1.921156  0.7268399 ?              ?         
1 1 1 13 3  22  o 1.576499  0.4974637 0.4298433      3.236192  -1.208655      4.802798  1.792396       4.379735  1.486050  0.6870175 1.666948  0.7196441 -0.1808977     0.9949275 
1 1 1 13 3  23  o 1.301683  0.3862410 1.069105       1.578206  -6.247352      4.813373  1.950404       1.670555  1.230523  0.6002336 1.372843  0.4862593 -0.1423206     0.7724820 
1 1 1 13 3  24  o 2.532577  0.3387034 7.750777       1.589429  5.085570       2.529390  9.489901       2.043222  2.062577  0.5857589 3.002577  0.3402448 -0.9399998     0.6774068 
1 1 1 13 3  25  o 1.765969  0.5054182 2.798158       2.941113  -0.6554340     4.980115  4.647786       3.644567  1.562065  0.7138397 1.969873  0.7156978 -0.4078076     1.010836  
1 1 1 13 3  26  o 1.441497  0.4190528 0.4378984      1.766576  3.958968       3.522039  -0.7457027     2.042018  1.862166  0.6987113 1.020828  0.4628428 0.8413379      0.8381056 
1 1 1 13 3  27  o 2.327754  0.5184246 7.364326       3.033171  10.10180       3.864180  2.970362       4.895649  2.827011  0.6895882 1.828498  0.7742896 0.9985133      1.036849  
1 1 1 13 3  28  o 3.001991  0.4934098 13.13228       2.351903  13.85717       2.540168  8.778673       6.225156  3.607870  0.3520316 2.396112  0.9218929 1.211758       0.9868195 
1 1 1 13 3  29  o 3.256672  0.3725799 13.21465       2.022996  10.37589       3.733138  14.39485       2.407063  2.832183  0.6696053 3.681161  0.3269435 -0.8489785     0.7451599 
1 1 1 13 3  30  o 1.659898  0.5062598 2.333472       3.209174  4.152027       3.800908  -2.181583      5.989018  1.813075  0.7137893 1.506720  0.7181231 0.3063546      1.012520  
1 1 1 13 3  31  o 1.442799  0.4314491 1.796290       2.049329  2.654646       2.228654  -2.902765      5.214520  1.514266  0.5582134 1.371333  0.6580207 0.1429334      0.8628983 
1 1 1 13 3  32  o 1.520133  0.6471817 2.106315       3.451689  0.000000       0.000000  2.106315       3.451689  ?         ?         1.520133  0.6471817 ?              ?         
1 1 1 13 3  33  o 1.096997  0.3552163 -0.2799715     1.556121  -1.547693      3.290859  0.8512308E-01  1.766038  1.172450  0.5507951 1.021543  0.4487084 0.1509073      0.7104326 
1 1 1 13 3  34  o 1.057433  0.3562714 -1.051335      1.510610  -1.412984      3.790443  -0.9830492     1.647061  1.256246  0.5904704 0.8586196 0.3988259 0.3976261      0.7125429 
1 1 1 13 3  35  o 1.849788  0.4563139 4.223570       1.802253  5.834702       3.981925  3.808493       2.021122  1.963357  0.7416050 1.736219  0.5318944 0.2271380      0.9126279 
1 1 1 13 3  36  o 1.364594  0.3602103 2.098856       1.320350  2.183977       1.882880  2.016503       1.852015  1.382218  0.5123916 1.346969  0.5064194 0.3524947E-01  0.7204205 
1 1 1 13 3  37  o 3.534107  0.2429993 13.76337       1.711704  12.45318       2.401477  15.11640       2.440422  3.348582  0.3585812 3.719633  0.3280461 -0.3710511     0.4859987 
1 1 1 13 3  38  o 1.018218  0.3284644 -0.9740717     1.499469  0.9729832      2.317483  -2.376162      1.966597  1.221018  0.5253135 0.8154184 0.3944632 0.4055995      0.6569288 
1 1 1 13 3  39  o 1.637198  0.4062759 3.982250       1.941764  -4.801882      5.714369  5.128927       2.064616  1.277485  0.6293709 1.996910  0.5139384 -0.7194251     0.8125518 
1 1 1 13 3  40  o 2.155720  0.5865199 7.928272       3.196449  6.338824       3.681452  12.79661       6.442976  1.968708  0.7186936 2.342733  0.9270933 -0.3740249     1.173040  
1 1 1 13 3  41  o 1.228723  0.4092114 -1.310057      2.527716  1.810036       4.016253  -3.356610      3.252737  1.443874  0.6523737 1.013572  0.4941908 0.4303020      0.8184229 
1 1 1 13 3  42  o 1.128162  0.3662490 -0.1366334E-01 1.860446  0.2767708      2.374489  -0.4754439     2.994085  1.116297  0.5032432 1.140026  0.5322590 -0.2372944E-01 0.7324980 
1 1 1 13 3  43  o 1.367376  0.4327921 1.958463       2.525252  -0.1180775E-01 3.798496  3.518911       3.380440  1.230897  0.5823824 1.503855  0.6403645 -0.2729573     0.8655842 
1 1 1 13 3  44  o 1.271776  0.3771033 1.726990       1.611302  3.358699       2.552709  0.6462823      2.077466  1.468316  0.5827631 1.075237  0.4787636 0.3930795      0.7542065 
1 1 1 13 4  -42 o 1.717413  0.4608012 5.300614       2.159506  6.194240       3.320103  4.645326       2.843088  1.798800  0.6777095 1.636027  0.6245484 0.1627737      0.9216023 
1 1 1 13 4  -41 o 2.292219  0.4398265 8.319057       2.089309  9.014362       2.830601  7.486845       3.096762  2.481050  0.5807162 2.103387  0.6607255 0.3776636      0.8796531 
1 1 1 13 4  -40 f 2.257672  0.4446601 7.990336       2.150142  6.429714       3.224085  9.240409       2.885527  1.953439  0.6767050 2.561905  0.5770274 -0.6084664     0.8893201 
1 1 1 13 4  -39 o 2.624760  0.3742578 8.980499       1.927374  7.101037       2.671729  11.01995       2.783119  2.248844  0.5875481 3.000677  0.4637486 -0.7518330     0.7485155 
1 1 1 13 4  -38 o 1.121936  0.3586470 0.5578653E-01  1.721134  -0.1974978     2.500303  0.2838972      2.372801  1.108014  0.5061326 1.135858  0.5082719 -0.2784371E-01 0.7172939 
1 1 1 13 4  -37 o 1.759663  0.4858254 3.831441       2.456855  1.625763       3.040865  7.978103       4.169417  1.372273  0.5960215 2.147054  0.7673745 -0.7747810     0.9716508 
1 1 1 13 4  -36 o 1.927434  0.4958499 5.756804       2.455791  5.279625       3.249003  6.392772       3.750824  1.867566  0.6761687 1.987302  0.7254408 -0.1197366     0.9916998 
1 1 1 13 4  -35 o 1.926851  0.4715132 5.622531       2.302381  6.567815       2.960262  4.175207       3.662955  2.142071  0.6410361 1.711631  0.6916442 0.4304396      0.9430265 
1 1 1 13 4  -34 f 1.093723  0.3539694 -0.7012621     1.794288  -2.258404      2.681922  0.5604720      2.414160  0.9935437 0.4754594 1.193902  0.5245146 -0.2003582     0.7079387 
1 1 1 13 4  -33 o 1.544202  0.4197011 2.821772       1.814828  3.579576       2.761482  2.245640       2.407822  1.657315  0.6193073 1.431088  0.5666167 0.2262273      0.8394022 
1 1 1 13 4  -32 o 1.802106  0.4299079 4.344406       1.893003  3.216240       2.799171  5.295215       2.569742  1.609536  0.6184465 1.994677  0.5973333 -0.3851402     0.8598158 
1 1 1 13 4  -31 o 2.533609  0.4117068 8.407060       2.143986  10.93937       2.986155  5.712844       3.080137  3.043200  0.4906275 2.024019  0.6612827 1.019181       0.8234137 
1 1 1 13 4  -30 o 1.407343  0.4528543 0.5246822      2.275648  1.867488       5.112841  0.1929565      2.541237  1.622025  0.7341735 1.192661  0.5303746 0.4293634      0.9057086 
1 1 1 13 4  -29 o 2.290512  0.4413713 7.246455       2.022650  6.236513       3.819826  7.639960       2.384353  2.055028  0.7344978 2.525996  0.4896401 -0.4709678     0.8827426 
1 1 1 13 4  -28 o 1.301232  0.4399377 -1.067258      2.194382  0.1158990      5.849145  -1.261061      2.367292  1.582470  0.7404968 1.019995  0.4752315 0.5624745      0.8798753 
1 1 1 13 4  -27 o 1.126933  0.4863414 0.4156413      1.998882  0.000000       0.000000  0.4156413      1.998882  ?         ?         1.126933  0.4863414 ?              ?         
1 1 1 13 4  -26 o 1.327971  0.3761570 1.082271       1.717544  -1.750965      2.738439  2.919544       2.205203  1.073183  0.5036105 1.582760  0.5588854 -0.5095769     0.7523140 
1 1 1 13 4  -25 o 3.258630  0.3964534 13.55910       2.229597  9.837268       3.889439  15.38073       2.721063  2.729318  0.7068910 3.787941  0.3591743 -1.058623      0.7929068 
1 1 1 13 4  -24 o 4.935391  0.2866140 26.77790       2.674202  24.95181       4.472648  27.79392       3.336207  4.734413  0.4723551 5.136369  0.3247631 -0.4019566     0.5732281 
1 1 1 13 4  -23 o 2.450581  0.4603705 7.227371       2.323214  9.889252       3.574018  5.279638       3.057224  2.836545  0.6446267 2.064617  0.6574347 0.7719276      0.9207410 
1 1 1 13 4  -22 f 1.548603  0.4078002 1.025579       2.214837  -5.038737      3.495686  5.092739       2.862775  1.052343  0.5129231 2.044863  0.6341246 -0.9925201     0.8156005 
1 1 1 13 4  -21 o 2.770032  0.4376169 9.212533       2.361716  9.892156       3.441015  8.607264       3.247336  2.870001  0.6177703 2.670064  0.6199953 0.1999366      0.8752339 
1 1 1 13 4  -20 o 2.320783  0.4354662 5.993267       2.467704  1.016740       3.359044  11.82829       3.637255  1.478803  0.6342229 3.162762  0.5968956 -1.683959      0.8709323 
1 1 1 13 4  -19 o 4.058471  0.3429422 18.31063       2.746759  18.69620       3.639767  17.80056       4.186336  4.143950  0.4391664 3.972991  0.5268494 0.1709590      0.6858844 
1 1 1 13 4  -18 o 1.340196  0.4120996 -0.7731494E-01 2.017498  -1.338096      2.526677  2.140576       3.351197  1.080700  0.4991575 1.599693  0.6558554 -0.5189929     0.8241993 
1 1 1 13 4  -17 o 2.583582  0.4304074 7.979860       2.342877  4.687632       3.197325  11.79735       3.442951  1.952084  0.6740239 3.215079  0.5354379 -1.262995      0.8608148 
1 1 1 13 4  -16 o 6.537527  0.2659234 45.48634       3.464122  49.09836       5.178511  42.56096       4.660369  6.763105  0.3828501 6.311948  0.3691704 0.4511566      0.5318468 
1 1 1 13 4  -15 o 1.538972  0.4415527 2.086776       2.058026  1.031261       3.787115  2.529114       2.451620  1.522814  0.6632664 1.555130  0.5830548 -0.3231657E-01 0.8831055 
1 1 1 13 4  -14 o 2.635653  0.4404832 8.785544       2.186546  7.440375       4.083852  9.326127       2.588882  2.356470  0.7608471 2.914836  0.4440872 -0.5583658     0.8809664 
1 1 1 13 4  -13 o 4.041478  0.2933587 17.44463       2.345339  19.41028       3.655610  16.06953       3.057560  4.218058  0.4333285 3.864898  0.3955551 0.3531594      0.5867175 
1 1 1 13 4  -12 o 4.425787  0.3890933 20.97910       3.444088  20.97910       3.444088  0.000000       0.000000  4.425787  0.3890933 ?         ?         ?              ?         
1 1 1 13 4  -11 o 2.642075  0.5589064 8.174651       2.861138  8.174651       2.861138  0.000000       0.000000  2.642075  0.5589064 ?         ?         ?              ?         
1 1 1 13 4  -10 o 1.887915  0.6326814 4.192874       2.814083  4.192874       2.814083  0.000000       0.000000  1.887915  0.6326814 ?         ?         ?              ?         
1 1 1 13 4  -9  o 1.144575  0.5137604 -0.5746292     2.444335  -0.5746292     2.444335  0.000000       0.000000  1.144575  0.5137604 ?         ?         ?              ?         
1 1 1 13 4  -8  o 3.013495  0.3277826 10.07085       1.892249  9.108013       2.852937  10.82711       2.528439  2.835125  0.5223888 3.191866  0.3960753 -0.3567410     0.6555652 
1 1 1 13 4  -7  o 1.808683  0.4061629 3.708966       1.623626  3.776344       2.624868  3.667210       2.066362  1.823035  0.6110405 1.794332  0.5352593 0.2870262E-01  0.8123257 
1 1 1 13 4  -6  o 1.340581  0.3562297 1.087409       1.420355  3.044978       2.101488  -0.5588896     1.927182  1.660796  0.5463929 1.020367  0.4572234 0.6404293      0.7124594 
1 1 1 13 4  -5  o 1.340599  0.5116987 1.551421       1.908311  0.000000       0.000000  1.551421       1.908311  ?         ?         1.340599  0.5116987 ?              ?         
1 1 1 13 4  -4  o 3.587708  0.3670208 13.49439       2.633527  0.000000       0.000000  13.49439       2.633527  ?         ?         3.587708  0.3670208 ?              ?         
1 1 1 13 4  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 4  -2  o 1.578001  0.5119693 2.697531       1.847423  0.000000       0.000000  2.697531       1.847423  ?         ?         1.578001  0.5119693 ?              ?         
1 1 1 13 4  -1  o 1.712618  0.4597760 2.376361       1.801447  1.910108       2.006769  4.311479       4.088274  1.428263  0.5290752 1.996973  0.7521005 -0.5687108     0.9195520 
1 1 1 13 4  0   o 4.593742  0.6182114 23.86818       5.679808  0.000000       0.000000  23.86818       5.679808  ?         ?         4.593742  0.6182114 ?              ?         
1 1 1 13 4  1   o 0.7074422 0.3375499 -1.648740      1.330915  0.000000       0.000000  -1.648740      1.330915  ?         ?         0.7074422 0.3375499 ?              ?         
1 1 1 13 4  2   o 1.639854  0.3435068 2.307727       1.363090  5.369423       2.171941  0.3182009      1.750821  2.183546  0.5070633 1.096161  0.4635456 1.087385       0.6870136 
1 1 1 13 4  3   o 1.459523  0.4473315 -0.1574502     1.702533  3.645012       4.598629  -0.7614301     1.832767  1.947055  0.7791055 0.9719907 0.4397916 0.9750644      0.8946630 
1 1 1 13 4  4   o 1.815099  0.4510504 1.387330       1.570077  8.168228       4.328713  0.3600908      1.684810  2.546122  0.7781437 1.084076  0.4563749 1.462046       0.9021007 
1 1 1 13 4  5   o 1.972378  0.4040672 4.798303       1.458703  1.729381       4.373909  5.182353       1.547286  1.717040  0.7297102 2.227715  0.3472809 -0.5106752     0.8081343 
1 1 1 13 4  6   o 1.344377  0.4668829 1.833951       1.535163  0.000000       0.000000  1.833951       1.535163  ?         ?         1.344377  0.4668829 ?              ?         
1 1 1 13 4  7   o 1.989367  0.7764065 4.279041       4.464306  4.279041       4.464306  0.000000       0.000000  1.989367  0.7764065 ?         ?         ?              ?         
1 1 1 13 4  8   o 1.353396  0.4456556 -2.384696      2.984293  -5.049878      4.732101  -0.6247407     3.845399  1.289431  0.6208068 1.417362  0.6395582 -0.1279305     0.8913112 
1 1 1 13 4  9   o 1.286171  0.4593321 1.632076       1.493600  0.000000       0.000000  1.632076       1.493600  ?         ?         1.286171  0.4593321 ?              ?         
1 1 1 13 4  10  o 1.433935  0.6275356 0.4329834      3.426235  0.4329834      3.426235  0.000000       0.000000  1.433935  0.6275356 ?         ?         ?              ?         
1 1 1 13 4  11  o 2.215232  0.6892402 6.159142       3.378876  6.159142       3.378876  0.000000       0.000000  2.215232  0.6892402 ?         ?         ?              ?         
1 1 1 13 4  12  o 2.425501  0.4019022 7.777982       1.599457  5.107962       3.916860  8.312310       1.752206  2.031047  0.7413363 2.819954  0.3106798 -0.7889071     0.8038044 
1 1 1 13 4  13  o 1.324856  0.6128008 -1.477039      3.828208  -1.477039      3.828208  0.000000       0.000000  1.324856  0.6128008 ?         ?         ?              ?         
1 1 1 13 4  14  o 2.169395  0.4181336 6.821044       1.736541  0.2142417      5.639228  7.513179       1.825236  1.674080  0.7629209 2.664711  0.3424830 -0.9906312     0.8362673 
1 1 1 13 4  15  o 3.805981  0.5109641 16.38380       3.889439  0.000000       0.000000  16.38380       3.889439  ?         ?         3.805981  0.5109641 ?              ?         
1 1 1 13 4  16  o 3.392188  0.3491632 12.20976       2.368855  0.000000       0.000000  12.20976       2.368855  ?         ?         3.392188  0.3491632 ?              ?         
1 1 1 13 4  17  o 1.264473  0.6128068 -5.287855      4.800349  0.000000       0.000000  -5.287855      4.800349  ?         ?         1.264473  0.6128068 ?              ?         
1 1 1 13 4  18  o 1.258061  0.6189321 -8.035945      5.462094  0.000000       0.000000  -8.035945      5.462094  ?         ?         1.258061  0.6189321 ?              ?         
1 1 1 13 4  19  o 1.638491  0.7564538 -0.9119000     5.793233  0.000000       0.000000  -0.9119000     5.793233  ?         ?         1.638491  0.7564538 ?              ?         
1 1 1 13 4  20  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 4  21  o 1.537172  0.4252108 2.276934       1.869824  -2.869664      4.807599  3.194197       2.029622  1.400335  0.6602867 1.674009  0.5359463 -0.2736740     0.8504217 
1 1 1 13 4  22  o 1.927164  0.5442001 3.435398       3.036831  1.811252       3.717420  6.693796       5.265398  1.609695  0.6777897 2.244633  0.8515962 -0.6349379     1.088400  
1 1 1 13 4  23  o 1.667316  0.5212972 1.298443       3.131090  1.306356       3.662974  1.276975       6.033313  1.543246  0.6620895 1.791386  0.8053823 -0.2481400     1.042594  
1 1 1 13 4  24  o 1.470799  0.4391587 1.361390       2.227831  0.4892042      3.458253  1.980128       2.912765  1.423058  0.6264200 1.518540  0.6156617 -0.9548271E-01 0.8783174 
1 1 1 13 4  25  o 1.934659  0.4272640 4.894510       1.823910  2.916069       3.821551  5.478106       2.075556  1.703805  0.6996673 2.165514  0.4905955 -0.4617099     0.8545281 
1 1 1 13 4  26  o 1.437086  0.3793689 1.777400       1.530779  3.721264       2.375179  0.3963321      2.002031  1.741999  0.5812600 1.132174  0.4876678 0.6098247      0.7587378 
1 1 1 13 4  27  o 1.600313  0.4867781 2.226268       2.152658  2.191041       2.302375  2.471005       6.068614  1.444472  0.5592782 1.756155  0.7968811 -0.3116831     0.9735562 
1 1 1 13 4  28  o 2.829547  0.4623907 13.70773       2.461032  15.13941       2.662485  5.306552       6.449620  3.726018  0.3572829 1.933076  0.8529769 1.792942       0.9247814 
1 1 1 13 4  29  o 1.123832  0.3497629 -1.013684      1.622457  -3.201614      2.116740  2.102515       2.526175  0.8111340 0.3961853 1.436530  0.5765186 -0.6253964     0.6995259 
1 1 1 13 4  30  o 1.732754  0.4451585 3.893621       1.923883  3.428725       3.692701  4.066824       2.253954  1.681351  0.6887973 1.784156  0.5641123 -0.1028055     0.8903170 
1 1 1 13 4  31  o 1.264196  0.3959922 -0.6207621     1.556568  3.704245       3.639187  -1.589184      1.722041  1.707476  0.6895960 0.8209158 0.3894826 0.8865606      0.7919844 
1 1 1 13 4  32  o 1.636600  0.4231883 3.524567       1.851618  0.9340217      4.041533  4.212775       2.083101  1.450995  0.6551142 1.822206  0.5358905 -0.3712111     0.8463765 
1 1 1 13 4  33  o 1.799229  0.4624662 4.004519       1.878254  5.783584       4.055464  3.518701       2.119245  1.938521  0.7445099 1.659937  0.5488213 0.2785845      0.9249324 
1 1 1 13 4  34  o 1.382210  0.4158323 1.561394       1.715092  2.475821       3.743624  1.318481       1.929495  1.540016  0.6650891 1.224404  0.4993221 0.3156122      0.8316647 
1 1 1 13 4  35  o 1.672722  0.4132914 3.979811       1.960454  5.295913       2.259039  -0.3507953E-01 3.945626  2.009404  0.5473009 1.336041  0.6194358 0.6733636      0.8265827 
1 1 1 13 4  36  o 1.500381  0.3866248 2.553184       1.580684  4.420556       2.387887  1.096706       2.108872  1.795782  0.5820009 1.204981  0.5091069 0.5908014      0.7732496 
1 1 1 13 4  37  o 2.871369  0.3132095 9.985866       1.695160  7.844467       2.473214  11.88319       2.328005  2.485425  0.5144913 3.257313  0.3573506 -0.7718871     0.6264189 
1 1 1 13 4  38  o 1.331869  0.3997746 1.125582       1.808178  -0.1799667     2.242172  3.553861       3.057889  1.063460  0.4832591 1.600279  0.6369768 -0.5368196     0.7995492 
1 1 1 13 4  39  o 1.360224  0.4337155 1.177556       2.552666  -0.4283783     3.754601  2.557920       3.480942  1.249166  0.5873128 1.471283  0.6383574 -0.2221161     0.8674309 
1 1 1 13 4  40  o 1.218978  0.3792225 0.8375332      1.923590  2.356192       2.422791  -1.752359      3.163930  1.370558  0.5592912 1.067398  0.5122814 0.3031598      0.7584451 
1 1 1 13 4  41  o 1.594420  0.4378161 4.176831       1.996234  4.330904       2.452247  3.874166       3.437013  1.661592  0.5890764 1.527247  0.6478587 0.1343453      0.8756323 
1 1 1 13 4  42  f 1.207631  0.3541917 0.7040918      1.848999  3.685770       2.206445  -6.328012      3.388483  1.546111  0.5576128 0.8691511 0.4368925 0.6769597      0.7083834 
1 1 1 13 5  -40 o 2.811638  0.3730101 11.13563       2.027394  9.321659       2.911966  12.84211       2.824377  2.461020  0.5975916 3.162256  0.4465762 -0.7012370     0.7460201 
1 1 1 13 5  -39 o 2.373761  0.4257346 8.792448       2.043143  7.827135       3.024314  9.602907       2.771137  2.157247  0.6484677 2.590276  0.5518056 -0.4330292     0.8514692 
1 1 1 13 5  -38 o 1.708865  0.3950188 3.854291       2.055923  -0.9794542     2.982005  8.233502       2.838341  1.075770  0.5110176 2.341959  0.6025118 -1.266189      0.7900376 
1 1 1 13 5  -37 o 1.408804  0.4105991 2.239176       2.116614  -1.241947      3.571040  4.124465       2.627992  1.159574  0.5531802 1.658034  0.6069251 -0.4984601     0.8211982 
1 1 1 13 5  -36 o 1.904603  0.4901920 6.411876       3.089406  9.289167       3.638413  -1.023136      5.848722  2.409192  0.7081539 1.400013  0.6779903 1.009178       0.9803840 
1 1 1 13 5  -35 o 1.510045  0.4656311 2.069457       2.678233  -0.4269601E-01 3.538828  4.901099       4.097472  1.268370  0.5875574 1.751720  0.7225133 -0.4833503     0.9312621 
1 1 1 13 5  -34 o 1.862650  0.4918437 5.482625       2.702934  7.539751       3.527995  2.559195       4.205755  2.185624  0.7073296 1.539675  0.6836123 0.6459492      0.9836875 
1 1 1 13 5  -33 o 2.163297  0.4627632 6.982967       2.226723  5.728221       3.296218  8.036234       3.020003  1.933125  0.6832181 2.393469  0.6243493 -0.4603441     0.9255263 
1 1 1 13 5  -32 o 1.575683  0.4584259 3.115770       2.353550  3.760134       3.126920  2.273654       3.574683  1.656449  0.6488709 1.494916  0.6477528 0.1615329      0.9168518 
1 1 1 13 5  -31 o 1.207439  0.3764359 0.3738763      1.837553  1.562278       2.446134  -1.165365      2.783890  1.323060  0.5529994 1.091817  0.5108891 0.2312435      0.7528718 
1 1 1 13 5  -30 o 1.542152  0.4365893 2.815660       2.056444  3.307153       2.855688  2.286240       2.963826  1.610260  0.6230347 1.474044  0.6117750 0.1362163      0.8731786 
1 1 1 13 5  -29 f 2.840360  0.5286744 11.48951       2.549855  13.65038       6.595502  11.10978       2.764834  2.581976  0.9586248 3.098743  0.4461219 -0.5167673     1.057349  
1 1 1 13 5  -28 f 1.925085  0.5925975 4.896562       2.505334  0.000000       0.000000  4.896562       2.505334  ?         ?         1.925085  0.5925975 ?              ?         
1 1 1 13 5  -27 o 2.065507  0.5507803 3.855729       2.214051  13.36606       6.295457  2.513407       2.365145  2.645811  0.9432247 1.485202  0.5690017 1.160609       1.101561  
1 1 1 13 5  -26 o 1.687288  0.5103481 2.139189       1.966072  7.428482       6.272511  1.562919       2.070406  2.073184  0.8770869 1.301393  0.5220528 0.7717909      1.020696  
1 1 1 13 5  -25 o 3.192183  0.4142182 14.11122       2.369251  8.682577       3.897908  17.29199       2.983680  2.426572  0.7377161 3.957793  0.3769373 -1.531221      0.8284364 
1 1 1 13 5  -24 o 2.423769  0.4849743 7.292340       2.529316  13.01734       4.261415  4.178529       3.142768  3.065382  0.7091748 1.782155  0.6617184 1.283228       0.9699485 
1 1 1 13 5  -23 o 1.995794  0.4930810 5.341114       2.511882  7.489607       3.659308  3.426687       3.454231  2.296356  0.7177301 1.695233  0.6762979 0.6011231      0.9861619 
1 1 1 13 5  -22 o 2.531452  0.5982448 8.076549       2.980886  8.076549       2.980886  0.000000       0.000000  2.531452  0.5982448 ?         ?         ?              ?         
1 1 1 13 5  -21 o 2.097883  0.4573552 5.626658       2.045029  5.510122       2.505601  5.859193       3.539378  2.107971  0.5773300 2.087795  0.7094965 0.2017593E-01  0.9147105 
1 1 1 13 5  -20 o 3.277220  0.4003434 12.66420       2.564870  12.17625       3.489032  13.23795       3.783368  3.243934  0.5377778 3.310507  0.5932069 -0.6657290E-01 0.8006868 
1 1 1 13 5  -19 o 1.692097  0.4685328 2.988394       2.310658  3.333341       3.235288  2.629241       3.301237  1.737979  0.6655738 1.646214  0.6596237 0.9176469E-01  0.9370656 
1 1 1 13 5  -18 o 1.808010  0.4260994 3.356112       2.212564  -1.009850      3.365198  6.680565       2.936505  1.280943  0.5859140 2.335078  0.6188276 -1.054135      0.8521988 
1 1 1 13 5  -17 o 1.520045  0.4568544 1.273300       2.433891  2.031561       3.516490  0.5760182      3.372131  1.609115  0.6669851 1.430975  0.6244956 0.1781399      0.9137089 
1 1 1 13 5  -16 o 5.744376  0.2810622 35.40816       3.219541  32.34375       4.537549  38.51501       4.568851  5.477210  0.4142208 6.011542  0.3800065 -0.5343323     0.5621244 
1 1 1 13 5  -15 o 2.183350  0.4080797 5.431697       2.009990  9.205274       2.965695  2.225693       2.733581  2.817939  0.5459352 1.548762  0.6066884 1.269176       0.8161593 
1 1 1 13 5  -14 o 1.515761  0.4250089 1.749824       1.870432  3.218968       3.106471  0.9143038      2.342684  1.732570  0.6548837 1.298952  0.5419019 0.4336178      0.8500178 
1 1 1 13 5  -13 o 1.700780  0.4456764 3.159252       1.958373  2.309522       3.624587  3.509581       2.327321  1.657073  0.6810448 1.744486  0.5750545 -0.8741379E-01 0.8913527 
1 1 1 13 5  -12 o 2.989836  0.4003062 10.26590       2.256078  11.43485       3.653948  9.545715       2.868061  3.091188  0.6126792 2.888484  0.5153680 0.2027042      0.8006123 
1 1 1 13 5  -11 o 2.326667  0.4197758 6.398697       1.956597  7.813100       2.985347  5.333651       2.590553  2.549683  0.5961067 2.103651  0.5911884 0.4460328      0.8395516 
1 1 1 13 5  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 5  -9  o 1.809420  0.5989253 3.880708       2.523593  3.880708       2.523593  0.000000       0.000000  1.809420  0.5989253 ?         ?         ?              ?         
1 1 1 13 5  -8  o 4.118108  0.4051809 18.34193       3.337157  18.34193       3.337157  0.000000       0.000000  4.118108  0.4051809 ?         ?         ?              ?         
1 1 1 13 5  -7  o 2.499402  0.3696781 7.233059       1.784349  8.020658       2.649541  6.579375       2.413804  2.626312  0.5228028 2.372490  0.5228049 0.2538221      0.7393563 
1 1 1 13 5  -6  o 2.174274  0.3836758 5.652635       1.665397  5.108766       2.482039  6.098001       2.246055  2.055496  0.5790324 2.293053  0.5035374 -0.2375565     0.7673515 
1 1 1 13 5  -5  o 2.893930  0.4388729 9.185414       2.540135  0.000000       0.000000  9.185414       2.540135  ?         ?         2.893930  0.4388729 ?              ?         
1 1 1 13 5  -4  o 1.200975  0.3590552 -0.9663665E-01 1.532553  -1.533361      1.967597  2.119443       2.443667  0.9160672 0.4289228 1.485883  0.5759407 -0.5698158     0.7181103 
1 1 1 13 5  -3  o 1.255832  0.3650212 0.6903075      1.556440  -0.7580644     2.218508  2.094193       2.184171  1.059259  0.4811005 1.452405  0.5490941 -0.3931456     0.7300425 
1 1 1 13 5  -2  o 1.022067  0.4703282 -1.114150      2.213667  0.000000       0.000000  -1.114150      2.213667  ?         ?         1.022067  0.4703282 ?              ?         
1 1 1 13 5  -1  o 2.121789  0.8591336 5.815775       5.664257  0.000000       0.000000  5.815775       5.664257  ?         ?         2.121789  0.8591336 ?              ?         
1 1 1 13 5  0   o 1.719845  0.6844941 3.036393       3.530776  0.000000       0.000000  3.036393       3.530776  ?         ?         1.719845  0.6844941 ?              ?         
1 1 1 13 5  1   o 1.052807  0.4536038 0.1802105      1.733056  0.000000       0.000000  0.1802105      1.733056  ?         ?         1.052807  0.4536038 ?              ?         
1 1 1 13 5  2   o 1.549246  0.3549390 2.646616       1.266072  3.377703       1.884565  2.045230       1.709240  1.705642  0.5117093 1.392849  0.4920166 0.3127929      0.7098780 
1 1 1 13 5  3   o 0.9067059 0.4107643 -0.6243415     1.604571  -0.6243415     1.604571  0.000000       0.000000  0.9067059 0.4107643 ?         ?         ?              ?         
1 1 1 13 5  4   o 4.293869  0.2343735 19.57639       1.987110  18.53629       3.006176  20.38349       2.648146  4.171522  0.3603213 4.416217  0.2998206 -0.2446957     0.4687471 
1 1 1 13 5  5   o 0.5486148 0.2671400 -1.597893      0.9416455 0.000000       0.000000  -1.597893      0.9416455 ?         ?         0.5486148 0.2671400 ?              ?         
1 1 1 13 5  6   o 1.733884  0.4970233 2.216719       3.044110  -2.671511      4.777145  5.558580       3.949907  1.390720  0.6564972 2.077047  0.7464182 -0.6863267     0.9940466 
1 1 1 13 5  7   o 1.314756  0.4157819 -0.7385182E-01 1.340191  2.764305       4.308464  -0.3778851     1.410149  1.751120  0.7330865 0.8783906 0.3925333 0.8727298      0.8315637 
1 1 1 13 5  8   o 1.393185  0.6352429 -0.7051554     3.916160  0.000000       0.000000  -0.7051554     3.916160  ?         ?         1.393185  0.6352429 ?              ?         
1 1 1 13 5  9   o 3.330427  0.4118158 10.30074       2.035673  18.15771       5.306896  8.945191       2.204294  3.771162  0.7299988 2.889693  0.3814064 0.8814697      0.8236316 
1 1 1 13 5  10  o 1.370950  0.4513464 -2.291040      2.855308  0.6786651      4.786993  -3.931097      3.557424  1.622389  0.7242476 1.119512  0.5388133 0.5028778      0.9026928 
1 1 1 13 5  11  f 2.357593  0.5409224 6.977583       2.868456  9.488829       4.667429  5.453438       3.636189  2.633676  0.8085349 2.081510  0.7187904 0.5521665      1.081845  
1 1 1 13 5  12  f 3.051027  0.5353340 11.18757       3.289856  18.08376       5.432189  7.193109       4.134273  3.764909  0.7477883 2.337146  0.7662523 1.427763       1.070668  
1 1 1 13 5  13  o 2.004319  0.4634319 5.013896       2.012282  3.218270       4.635929  5.430748       2.233677  1.846471  0.7656351 2.162168  0.5223787 -0.3156974     0.9268638 
1 1 1 13 5  14  o 1.946800  0.5477738 4.170398       3.192504  4.751699       4.678630  3.663908       4.367205  2.016514  0.7925502 1.877085  0.7563655 0.1394287      1.095548  
1 1 1 13 5  15  o 1.058356  0.5156317 -5.047782      3.521884  0.000000       0.000000  -5.047782      3.521884  ?         ?         1.058356  0.5156317 ?              ?         
1 1 1 13 5  16  o 3.381419  0.4851402 12.65944       3.280925  0.000000       0.000000  12.65944       3.280925  ?         ?         3.381419  0.4851402 ?              ?         
1 1 1 13 5  17  o 2.446001  0.5439982 8.370909       3.181825  4.824284       5.447713  10.20720       3.919923  2.046284  0.8372637 2.845717  0.6947846 -0.7994323     1.087996  
1 1 1 13 5  18  o 1.779571  0.5344879 1.178128       2.913375  6.930683       5.924476  -0.6566412     3.345880  2.251997  0.8896976 1.307145  0.5925769 0.9448518      1.068976  
1 1 1 13 5  19  o 2.645590  0.5708381 10.02766       3.254964  8.650666       6.233364  10.54390       3.816649  2.398657  0.9225954 2.892523  0.6724896 -0.4938657     1.141676  
1 1 1 13 5  20  o 1.907682  0.5121843 4.103577       2.742170  2.206483       3.615590  6.672495       4.207362  1.610914  0.6727300 2.204450  0.7725059 -0.5935367     1.024369  
1 1 1 13 5  21  o 2.255712  0.4976371 6.568441       2.517174  9.205245       3.912288  4.705837       3.288153  2.598838  0.7251666 1.912586  0.6816920 0.6862514      0.9952741 
1 1 1 13 5  22  o 1.818496  0.4264306 4.614478       1.965235  -1.744815      5.340937  5.610304       2.113513  1.466207  0.6927505 2.170785  0.4974626 -0.7045778     0.8528612 
1 1 1 13 5  23  o 2.232411  0.4471469 7.471030       2.016590  2.677926       6.144845  8.049551       2.134824  1.767511  0.8019711 2.697311  0.3957318 -0.9298004     0.8942938 
1 1 1 13 5  24  o 1.985681  0.5533538 5.958039       3.254548  4.316701       6.147646  6.597166       3.836219  1.854611  0.8248253 2.116752  0.7378786 -0.2621408     1.106708  
1 1 1 13 5  25  o 2.257013  0.5253266 7.561216       2.614057  7.582550       5.481431  7.554935       2.974030  2.121997  0.8500761 2.392030  0.6174487 -0.2700331     1.050653  
1 1 1 13 5  26  o 1.574952  0.5187684 0.4978339      3.994520  1.524575       5.193540  -0.9892660     6.250331  1.604983  0.7317108 1.544922  0.7355828 0.6006098E-01  1.037537  
1 1 1 13 5  27  o 1.412862  0.4793255 -2.618081      3.975681  -0.3550513     5.149151  -5.958619      6.256027  1.479991  0.6932531 1.345732  0.6621268 0.1342586      0.9586511 
1 1 1 13 5  28  o 2.317187  0.5395191 7.612359       2.582931  10.21327       5.551578  6.893801       2.917993  2.373753  0.8798550 2.260621  0.6246428 0.1131315      1.079038  
1 1 1 13 5  29  o 1.450663  0.4035908 2.182981       1.927254  -1.545712      3.610931  3.668260       2.279003  1.213420  0.5721791 1.687905  0.5693445 -0.4744852     0.8071816 
1 1 1 13 5  30  o 1.626405  0.4417759 3.437269       2.050874  2.433188       3.394570  4.014451       2.573692  1.521533  0.6445511 1.731277  0.6043326 -0.2097433     0.8835519 
1 1 1 13 5  31  o 1.542527  0.4610280 2.471996       2.543757  4.182320       3.498846  0.5543786      3.704815  1.723859  0.6828729 1.361194  0.6195740 0.3626653      0.9220560 
1 1 1 13 5  32  o 2.307102  0.4392240 7.348830       2.050071  7.875264       3.188955  6.978020       2.676407  2.337121  0.6556164 2.277083  0.5846691 0.6003714E-01  0.8784479 
1 1 1 13 5  33  o 1.300606  0.4273067 -0.2555168     2.707266  -1.608071      4.030622  0.8562570      3.654289  1.237485  0.5896150 1.363726  0.6186422 -0.1262404     0.8546134 
1 1 1 13 5  34  o 1.408891  0.4518153 1.194489       2.756310  0.7137724      3.857412  1.695989       3.939919  1.366457  0.6258624 1.451326  0.6518010 -0.8486879E-01 0.9036307 
1 1 1 13 5  35  o 2.046237  0.4556273 6.004760       1.946748  6.850385       3.851971  5.714679       2.256077  2.014209  0.7351730 2.078264  0.5384287 -0.6405568E-01 0.9112546 
1 1 1 13 5  36  o 2.231967  0.3749286 6.346838       1.659570  8.860761       2.599378  4.617017       2.156225  2.624357  0.5136300 1.839577  0.5463240 0.7847801      0.7498571 
1 1 1 13 5  37  o 2.222092  0.5313420 9.031845       2.814811  8.914617       4.317047  9.118539       3.712492  2.137670  0.7785860 2.306515  0.7232574 -0.1688445     1.062684  
1 1 1 13 5  38  o 1.477130  0.4425567 2.907763       2.224894  1.486520       2.833373  5.193572       3.593268  1.266842  0.5618528 1.687418  0.6839205 -0.4205755     0.8851134 
1 1 1 13 5  39  o 2.290228  0.4531242 8.420308       2.238897  5.777873       2.943050  12.05035       3.449464  1.813225  0.6450714 2.767231  0.6365290 -0.9540058     0.9062485 
1 1 1 13 5  40  o 1.556755  0.4693396 3.343445       2.788193  8.994283       4.269029  -0.8601224     3.681982  1.977174  0.7626675 1.136336  0.5472266 0.8408381      0.9386792 
1 1 1 13 6  -37 o 1.459919  0.4567801 3.541656       2.538106  4.303308       4.446079  3.173452       3.091313  1.500647  0.6813803 1.419191  0.6085335 0.8145642E-01  0.9135602 
1 1 1 13 6  -36 o 1.612263  0.4872956 4.513238       2.421032  7.497253       5.626759  3.835286       2.681991  1.690991  0.7673162 1.533534  0.6008775 0.1574572      0.9745911 
1 1 1 13 6  -35 o 1.666446  0.4944802 4.876850       2.927202  8.376257       4.294810  1.841000       4.000247  1.972834  0.7638555 1.360058  0.6281461 0.6127762      0.9889604 
1 1 1 13 6  -34 o 1.213415  0.4093932 -0.8948988     2.784156  -1.962779      4.124101  -0.6587266E-03 3.773941  1.175851  0.5694069 1.250980  0.5883766 -0.7512832E-01 0.8187864 
1 1 1 13 6  -33 o 2.139783  0.5382712 9.573699       3.600387  11.99459       4.215103  3.041742       6.923763  2.673465  0.7550883 1.606101  0.7673234 1.067364       1.076542  
1 1 1 13 6  -32 o 2.314456  0.5773817 9.960255       3.191665  9.423573       3.591790  11.97446       6.958325  2.463437  0.6974666 2.165474  0.9203362 0.2979629      1.154763  
1 1 1 13 6  -31 o 1.982043  0.4261886 5.635064       2.054355  2.837543       2.969942  8.201611       2.844697  1.508699  0.6178550 2.455386  0.5871984 -0.9466871     0.8523772 
1 1 1 13 6  -30 f 0.9872057 0.3378690 -2.729034      2.004777  -2.580330      2.591016  -2.950864      3.164598  0.9438894 0.4556845 1.030522  0.4989726 -0.8663267E-01 0.6757381 
1 1 1 13 6  -29 o 2.663471  0.4237929 9.386466       2.168559  10.87119       3.449169  8.415930       2.788668  2.800046  0.6310248 2.526897  0.5658705 0.2731490      0.8475858 
1 1 1 13 6  -28 o 2.695297  0.4210028 9.775704       2.199513  9.242218       3.309654  10.19770       2.943589  2.560809  0.6462061 2.829785  0.5398065 -0.2689755     0.8420056 
1 1 1 13 6  -27 o 1.731408  0.4449413 4.427317       2.342880  -2.650492      5.654706  5.894122       2.574227  1.374794  0.6659890 2.088022  0.5902115 -0.7132282     0.8898825 
1 1 1 13 6  -26 o 1.350924  0.4464898 0.1054376      2.589234  -3.643531      6.407420  0.8371096      2.830646  1.412280  0.6896929 1.289569  0.5672180 0.1227112      0.8929796 
1 1 1 13 6  -25 o 1.979893  0.4920220 6.385006       3.065088  -4.128220      7.280856  8.649520       3.379107  1.476478  0.7240050 2.483308  0.6664528 -1.006830      0.9840440 
1 1 1 13 6  -24 o 2.972293  0.4660712 12.00334       2.700147  11.14100       3.786376  12.89565       3.851629  2.835621  0.6770036 3.108964  0.6407461 -0.2733431     0.9321423 
1 1 1 13 6  -23 o 1.129373  0.3706020 -1.283513      2.028114  0.1880110      2.929780  -2.637482      2.810319  1.252688  0.5623659 1.006059  0.4828331 0.2466289      0.7412039 
1 1 1 13 6  -22 o 1.707902  0.4122717 2.940791       2.073024  -0.9370052     2.919735  6.882805       2.943812  1.153260  0.5340433 2.262544  0.6282273 -1.109284      0.8245434 
1 1 1 13 6  -21 o 4.229097  0.3156359 20.53728       2.664594  21.51344       3.736064  19.52668       3.801394  4.351912  0.4292440 4.106283  0.4628754 0.2456293      0.6312717 
1 1 1 13 6  -20 o 1.226579  0.4052977 -0.8378764     2.237782  -1.696499      4.345228  -0.5279509     2.610597  1.319156  0.6237550 1.134003  0.5176819 0.1851530      0.8105953 
1 1 1 13 6  -19 o 3.375797  0.4526299 13.86114       2.784484  18.45427       5.007364  11.80505       3.350238  3.671871  0.7075133 3.079723  0.5647302 0.5921481      0.9052598 
1 1 1 13 6  -18 o 1.270660  0.4020151 0.2488963      2.052676  -0.3022665     3.419053  0.5595139      2.566722  1.295968  0.5919395 1.245352  0.5441252 0.5061626E-01  0.8040302 
1 1 1 13 6  -17 o 2.289882  0.4322936 6.722421       2.082491  9.097874       3.064994  4.685452       2.838236  2.689498  0.5863460 1.890266  0.6353813 0.7992316      0.8645872 
1 1 1 13 6  -16 f 2.013651  0.4424268 5.312134       2.010073  4.258583       2.962261  6.211210       2.736489  1.823554  0.6473411 2.203748  0.6032541 -0.3801938     0.8848537 
1 1 1 13 6  -15 o 3.289485  0.3582142 12.46867       2.260617  15.67184       3.348599  9.786342       3.064277  3.737242  0.4480041 2.841728  0.5590724 0.8955131      0.7164284 
1 1 1 13 6  -14 o 1.133765  0.3599653 -0.5113978     1.744193  -2.072377      2.733954  0.5600166      2.265017  1.053661  0.4971591 1.213869  0.5207043 -0.1602077     0.7199306 
1 1 1 13 6  -13 o 4.782763  0.4046222 24.91405       3.870424  24.91405       3.870424  0.000000       0.000000  4.782763  0.4046222 ?         ?         ?              ?         
1 1 1 13 6  -12 o 2.912487  0.5760715 10.14325       3.236740  10.14325       3.236740  0.000000       0.000000  2.912487  0.5760715 ?         ?         ?              ?         
1 1 1 13 6  -11 o 1.096515  0.3485765 -0.9432818     1.685243  -2.890829      2.508783  0.6581096      2.274929  0.9514217 0.4565009 1.241609  0.5269054 -0.2901868     0.6971530 
1 1 1 13 6  -10 o 1.439882  0.4238192 1.396639       1.996348  1.381320       2.601588  1.418577       3.113361  1.400367  0.5764324 1.479397  0.6214633 -0.7903004E-01 0.8476384 
1 1 1 13 6  -9  o 1.284899  0.5481253 0.6436332      2.484909  0.6436332      2.484909  0.000000       0.000000  1.284899  0.5481253 ?         ?         ?              ?         
1 1 1 13 6  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 6  -7  o 1.204788  0.5209752 0.2811264      2.302908  0.2811264      2.302908  0.000000       0.000000  1.204788  0.5209752 ?         ?         ?              ?         
1 1 1 13 6  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 6  -5  o 3.665564  0.3089361 14.52051       2.254127  16.59661       3.313290  12.73161       3.075598  3.917364  0.4228978 3.413763  0.4504703 0.5036013      0.6178722 
1 1 1 13 6  -4  o 2.346704  0.4836601 6.257750       2.194533  0.000000       0.000000  6.257750       2.194533  ?         ?         2.346704  0.4836601 ?              ?         
1 1 1 13 6  -3  o 1.400106  0.3953843 1.524369       1.574159  1.915703       2.819406  1.347125       1.897448  1.513630  0.6084957 1.286581  0.5050229 0.2270494      0.7907687 
1 1 1 13 6  -2  o 1.533820  0.3849088 2.512666       1.511891  1.680661       2.336847  3.111654       1.982789  1.412871  0.5585834 1.654769  0.5297204 -0.2418981     0.7698177 
1 1 1 13 6  -1  o 2.023335  0.4691213 4.992787       2.105638  5.177293       2.484768  4.522744       3.965972  2.085635  0.5764605 1.961034  0.7402651 0.1246016      0.9382426 
1 1 1 13 6  0   o 1.951023  0.5167462 4.415650       2.048376  0.000000       0.000000  4.415650       2.048376  ?         ?         1.951023  0.5167462 ?              ?         
1 1 1 13 6  1   o 2.954681  0.8250176 11.86947       5.062066  11.86947       5.062066  0.000000       0.000000  2.954681  0.8250176 ?         ?         ?              ?         
1 1 1 13 6  2   o 1.781822  0.5124761 2.373535       3.039412  -0.5620384     4.237446  5.484241       4.362016  1.466566  0.6656343 2.097078  0.7793958 -0.6305114     1.024952  
1 1 1 13 6  3   o 1.533137  0.3628008 2.819847       1.524306  -6.767390      4.626392  3.987353       1.614453  1.182454  0.5792689 1.883819  0.4369728 -0.7013651     0.7256016 
1 1 1 13 6  4   o 1.738789  0.7500128 1.977830       4.748924  1.977830       4.748924  0.000000       0.000000  1.738789  0.7500128 ?         ?         ?              ?         
1 1 1 13 6  5   o 1.410424  0.5200416 1.975955       1.934418  1.975955       1.934418  0.000000       0.000000  1.410424  0.5200416 ?         ?         ?              ?         
1 1 1 13 6  6   o 1.119545  0.3257867 -0.2107681     1.365358  -2.657213      1.982167  1.998017       1.883429  0.8304943 0.4003378 1.408596  0.5140794 -0.5781021     0.6515734 
1 1 1 13 6  7   o 3.682243  0.4728003 15.73299       3.340358  20.40836       5.495400  12.99330       4.206709  4.114441  0.6678185 3.250045  0.6694617 0.8643968      0.9456006 
1 1 1 13 6  8   o 1.575790  0.3645619 2.451447       1.542896  4.664637       2.123498  -0.2354738E-01 2.245585  1.998177  0.5246571 1.153403  0.5063167 0.8447732      0.7291239 
1 1 1 13 6  9   o 1.349650  0.4343719 -1.172997      2.679641  -4.246775      4.242510  0.8671536      3.456351  1.228786  0.5906523 1.470514  0.6370602 -0.2417279     0.8687439 
1 1 1 13 6  10  o 1.156244  0.5679309 -6.893717      4.540104  -6.893717      4.540104  0.000000       0.000000  1.156244  0.5679309 ?         ?         ?              ?         
1 1 1 13 6  11  f 4.217904  0.3884807 21.01305       2.630066  19.29933       5.287691  21.57640       3.031689  3.916158  0.7008442 4.519650  0.3353899 -0.6034913     0.7769614 
1 1 1 13 6  12  o 1.837945  0.4676140 3.887760       1.914817  3.724688       4.547528  3.922903       2.111087  1.857599  0.7630783 1.818291  0.5407061 0.3930795E-01  0.9352280 
1 1 1 13 6  13  o 1.650998  0.4728906 1.169885       2.686315  -2.501244      3.571847  5.950263       4.075906  1.195993  0.5655214 2.106004  0.7580814 -0.9100101     0.9457811 
1 1 1 13 6  14  f 1.690633  0.4399054 2.111375       2.732607  -9.426443      5.206668  6.497560       3.210269  1.151304  0.5730351 2.229962  0.6676061 -1.078658      0.8798108 
1 1 1 13 6  15  o 3.110352  0.5534233 12.37258       2.635942  16.05054       7.291291  11.81961       2.827157  2.964269  1.018174  3.256434  0.4340879 -0.2921653     1.106847  
1 1 1 13 6  16  o 2.614601  0.6666299 11.40775       4.127647  14.30762       8.909165  10.61516       4.657694  2.565155  1.062324  2.664047  0.8056364 -0.9889150E-01 1.333260  
1 1 1 13 6  17  f 1.666053  0.7739319 0.8437583      6.204043  0.8437583      6.204043  0.000000       0.000000  1.666053  0.7739319 ?         ?         ?              ?         
1 1 1 13 6  18  o 1.730225  0.5055023 3.617489       2.863851  1.334386       5.426663  4.498796       3.371585  1.626646  0.7440404 1.833804  0.6844955 -0.2071579     1.011005  
1 1 1 13 6  19  o 1.506173  0.4979155 -0.3547480     3.129534  -1.465738      3.593786  3.131289       6.365947  1.231122  0.5774698 1.781224  0.8113002 -0.5501020     0.9958310 
1 1 1 13 6  20  o 2.270369  0.4912327 7.857373       3.442065  13.29476       4.223495  -2.897219      5.939830  3.105195  0.6971505 1.435542  0.6922568 1.669652       0.9824654 
1 1 1 13 6  21  o 2.813818  0.5576099 11.63838       3.196648  14.46188       5.192031  9.914691       4.056694  3.033590  0.8311637 2.594044  0.7435603 0.4395459      1.115220  
1 1 1 13 6  22  o 1.888456  0.4946965 4.668537       2.494749  7.141175       3.919379  2.984410       3.234628  2.172668  0.7464844 1.604244  0.6493533 0.5684236      0.9893931 
1 1 1 13 6  23  o 1.221721  0.4038020 -1.828790      2.443509  0.9788305      3.738568  -3.922625      3.228548  1.429512  0.6389558 1.013931  0.4939227 0.4155812      0.8076040 
1 1 1 13 6  24  o 2.606347  0.4336437 8.762597       2.066853  9.596868       3.867881  8.429167       2.445242  2.556606  0.7237525 2.656088  0.4778806 -0.9948254E-01 0.8672875 
1 1 1 13 6  25  o 2.453701  0.4394449 8.737593       2.308324  5.754292       3.863784  10.39336       2.878482  1.950334  0.7318186 2.957067  0.4867124 -1.006733      0.8788899 
1 1 1 13 6  26  o 1.344511  0.4068315 0.5140556      2.249385  -4.034878      3.608932  3.403870       2.876464  1.065203  0.5196248 1.623819  0.6261291 -0.5586157     0.8136631 
1 1 1 13 6  27  o 1.172863  0.3895025 -0.9433288     2.163205  -1.256964      3.927743  -0.8067749     2.591688  1.259819  0.5948801 1.085906  0.5029576 0.1739132      0.7790049 
1 1 1 13 6  28  o 1.511780  0.5013489 -0.6421065     3.945019  -5.700478      5.411072  5.097268       5.763818  1.227068  0.6060253 1.796492  0.7988341 -0.5694243     1.002698  
1 1 1 13 6  29  o 1.260850  0.4159827 -0.5058498     2.577298  -0.5908157     3.746649  -0.4295294     3.550922  1.267330  0.5929101 1.254370  0.5836300 0.1295984E-01  0.8319653 
1 1 1 13 6  30  o 1.246490  0.3971495 0.6303953      1.876318  0.2850543      3.821378  0.7401010      2.153825  1.332371  0.6148615 1.160609  0.5028482 0.1717626      0.7942991 
1 1 1 13 6  31  o 1.404343  0.4058764 1.731445       1.783517  4.013900       2.973165  0.4484240      2.229127  1.674873  0.6388435 1.133812  0.5008209 0.5410612      0.8117528 
1 1 1 13 6  32  o 1.743245  0.5128046 4.968409       3.229249  1.146084       5.696037  6.778818       3.920102  1.502737  0.7116324 1.983753  0.7385483 -0.4810162     1.025609  
1 1 1 13 6  33  o 1.571409  0.5931816 3.465315       2.546524  0.000000       0.000000  3.465315       2.546524  ?         ?         1.571409  0.5931816 ?              ?         
1 1 1 13 6  34  o 1.150557  0.4089969 -2.912444      2.489841  -3.201225      2.677555  -1.066817      6.769026  0.9014863 0.4414260 1.399628  0.6886630 -0.4981419     0.8179937 
1 1 1 13 6  35  o 1.304810  0.4562930 -2.013003      4.313469  0.7736180      6.436639  -4.284614      5.811484  1.402106  0.6861054 1.207515  0.6017246 0.1945908      0.9125859 
1 1 1 13 6  36  o 1.770020  0.5658743 9.120103       4.289371  7.475088       5.942557  10.90938       6.197656  1.670398  0.7693883 1.869642  0.8299979 -0.1992445     1.131749  
1 1 1 13 6  37  o 1.960048  0.6221004 14.66955       5.071313  12.39642       6.971399  17.22441       7.390803  1.842754  0.8430456 2.077343  0.9150463 -0.2345899     1.244201  
1 1 1 13 7  -33 o 1.296945  0.4403416 0.9241949      3.198946  1.388831       3.767330  -0.2766407     6.056463  1.283305  0.5984460 1.310584  0.6461155 -0.2727842E-01 0.8806832 
1 1 1 13 7  -32 o 2.644143  0.5616167 13.12776       3.046515  11.03469       3.683406  17.66003       5.420204  2.501461  0.7056330 2.786825  0.8739195 -0.2853644     1.123233  
1 1 1 13 7  -31 o 1.206332  0.4124982 -0.7992353     2.820326  0.4383597      3.101595  -6.709298      6.777849  1.195161  0.5523807 1.217503  0.6127762 -0.2234280E-01 0.8249964 
1 1 1 13 7  -30 o 1.269691  0.3870870 1.448892       1.876548  -1.031205      3.444724  2.495485       2.237737  1.151163  0.5475312 1.388218  0.5473163 -0.2370549     0.7741741 
1 1 1 13 7  -29 o 1.595148  0.4417778 2.906254       2.060122  6.450479       3.465917  0.9699598      2.561788  1.965178  0.6999359 1.225118  0.5392219 0.7400595      0.8835556 
1 1 1 13 7  -28 o 4.453062  0.2947398 22.93220       2.462214  24.20948       4.291754  22.30553       3.006147  4.428456  0.4845654 4.477667  0.3356823 -0.4921055E-01 0.5894797 
1 1 1 13 7  -27 o 1.373681  0.4239524 0.8683573      2.094384  4.124147       3.672400  -0.7010080     2.549669  1.674731  0.6865876 1.072632  0.4975340 0.6020989      0.8479048 
1 1 1 13 7  -26 o 1.281502  0.5659781 0.9706571      2.845903  0.000000       0.000000  0.9706571      2.845903  ?         ?         1.281502  0.5659781 ?              ?         
1 1 1 13 7  -25 o 1.741748  0.4823502 4.788364       2.691747  -7.856844      9.451044  5.904648       2.808045  1.457662  0.7322975 2.025834  0.6280025 -0.5681726     0.9647004 
1 1 1 13 7  -24 o 1.677525  0.5182836 3.525696       2.700929  4.435421       7.463345  3.388598       2.897309  1.758078  0.8270536 1.596971  0.6248630 0.1611069      1.036567  
1 1 1 13 7  -23 o 1.476539  0.4922516 -0.6508960     2.511697  7.278136       6.556161  -2.014816      2.719155  1.939901  0.8577864 1.013176  0.4831658 0.9267247      0.9845033 
1 1 1 13 7  -22 o 1.623228  0.4018627 2.263925       1.931741  -1.115694      2.553047  6.789963       2.954501  1.051773  0.4912033 2.194683  0.6361555 -1.142910      0.8037254 
1 1 1 13 7  -21 o 1.891838  0.4607153 5.092662       2.110555  4.824322       2.913681  5.388890       3.061343  1.849597  0.6431592 1.934079  0.6598337 -0.8448231E-01 0.9214305 
1 1 1 13 7  -20 o 5.207791  0.2999320 31.09737       3.114910  30.76365       4.553840  31.39080       4.270130  5.153304  0.4418369 5.262279  0.4057302 -0.1089745     0.5998640 
1 1 1 13 7  -19 o 1.604743  0.4418887 3.118797       2.121867  1.661130       3.156881  4.320004       2.865747  1.426093  0.6133174 1.783394  0.6363208 -0.3573008     0.8837773 
1 1 1 13 7  -18 o 0.9575727 0.3274476 -3.009107      1.882494  -2.348216      2.848224  -3.521750      2.508514  1.030601  0.4923117 0.8845441 0.4318759 0.1460572      0.6548951 
1 1 1 13 7  -17 o 1.742453  0.4393618 3.584726       2.071866  6.301110       3.095864  1.381213       2.788328  2.123836  0.6595699 1.361069  0.5806226 0.7627674      0.8787235 
1 1 1 13 7  -16 o 1.878345  0.4674603 4.853313       2.182019  5.158759       3.119176  4.560586       3.053552  1.926137  0.6656975 1.830554  0.6564476 0.9558260E-01  0.9349206 
1 1 1 13 7  -15 o 1.066079  0.3527425 -1.841080      1.954410  -4.122674      2.924017  0.1362060E-02  2.627590  0.9450892 0.4624621 1.187069  0.5327643 -0.2419800     0.7054849 
1 1 1 13 7  -14 o 1.323593  0.3850470 0.1862094      1.914754  3.725315       2.728977  -3.245488      2.687247  1.702900  0.6192151 0.9442862 0.4578399 0.7586136      0.7700939 
1 1 1 13 7  -13 o 3.381001  0.3561428 13.57942       2.402649  12.95046       3.441347  14.17755       3.355980  3.282382  0.5242150 3.479620  0.4822337 -0.1972384     0.7122855 
1 1 1 13 7  -12 o 1.800612  0.6079226 4.240360       2.598336  0.000000       0.000000  4.240360       2.598336  ?         ?         1.800612  0.6079226 ?              ?         
1 1 1 13 7  -11 o 2.634033  0.6260883 9.135329       3.249769  9.135329       3.249769  0.000000       0.000000  2.634033  0.6260883 ?         ?         ?              ?         
1 1 1 13 7  -10 o 1.013308  0.4736076 -1.360155      2.380721  0.000000       0.000000  -1.360155      2.380721  ?         ?         1.013308  0.4736076 ?              ?         
1 1 1 13 7  -9  o 0.9481694 0.3210358 -2.517406      1.743401  -3.318924      2.476171  -1.729506      2.455048  0.8953155 0.4353330 1.001023  0.4719545 -0.1057077     0.6420715 
1 1 1 13 7  -8  o 2.636347  0.5899217 8.820678       3.032770  0.000000       0.000000  8.820678       3.032770  ?         ?         2.636347  0.5899217 ?              ?         
1 1 1 13 7  -7  o 1.267593  0.3928582 0.5233977      1.915466  -0.8247794     3.193289  1.281120       2.393975  1.221780  0.5632090 1.313405  0.5478558 -0.9162462E-01 0.7857165 
1 1 1 13 7  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 7  -5  f 2.664145  0.8484549 11.21890       5.091765  0.000000       0.000000  11.21890       5.091765  ?         ?         2.664145  0.8484549 ?              ?         
1 1 1 13 7  -4  o 1.806149  0.5281328 2.972545       2.773983  1.426584       3.220315  7.418956       5.461400  1.445723  0.6205381 2.166575  0.8547687 -0.7208514     1.056266  
1 1 1 13 7  -3  o 1.231186  0.5264118 0.7321557      2.301404  0.000000       0.000000  0.7321557      2.301404  ?         ?         1.231186  0.5264118 ?              ?         
1 1 1 13 7  -2  o 1.403141  0.5460097 1.967908       2.202926  0.000000       0.000000  1.967908       2.202926  ?         ?         1.403141  0.5460097 ?              ?         
1 1 1 13 7  -1  o 2.721533  0.3665785 7.937111       1.885870  12.45098       3.287791  5.723754       2.302265  3.276327  0.5017495 2.166739  0.5345714 1.109588       0.7331570 
1 1 1 13 7  0   o 2.437133  0.3923509 7.267823       1.867466  7.682129       2.724880  6.900878       2.564411  2.501276  0.5587879 2.372990  0.5509201 0.1282859      0.7847018 
1 1 1 13 7  1   o 1.332029  0.4387532 -1.555990      2.872298  -3.299207      3.962675  0.3737440      4.169282  1.196623  0.5740380 1.467435  0.6637003 -0.2708126     0.8775065 
1 1 1 13 7  2   o 1.890167  0.5515642 4.324953       3.375788  6.575694       5.165047  2.646526       4.460286  2.094943  0.8297455 1.685390  0.7269214 0.4095536      1.103128  
1 1 1 13 7  3   f 4.098794  0.6345432 21.16467       5.201724  0.000000       0.000000  21.16467       5.201724  ?         ?         4.098794  0.6345432 ?              ?         
1 1 1 13 7  4   o 2.694661  0.4856253 8.936535       2.220797  11.58731       5.067732  8.306488       2.470665  2.726667  0.8433938 2.662654  0.4816790 0.6401229E-01  0.9712506 
1 1 1 13 7  5   o 1.717524  0.5523162 3.629839       2.153687  0.000000       0.000000  3.629839       2.153687  ?         ?         1.717524  0.5523162 ?              ?         
1 1 1 13 7  6   o 1.692470  0.7252821 2.925080       4.386577  2.925080       4.386577  0.000000       0.000000  1.692470  0.7252821 ?         ?         ?              ?         
1 1 1 13 7  7   o 1.813400  0.4510807 3.587403       2.046605  1.779666       2.542870  6.911904       3.448417  1.402811  0.5727788 2.223988  0.6970077 -0.8211772     0.9021614 
1 1 1 13 7  8   o 2.390239  0.4387963 8.953268       2.352449  2.957822       5.170713  10.51814       2.641676  1.729391  0.7633873 3.051087  0.4329074 -1.321696      0.8775927 
1 1 1 13 7  9   o 1.896158  0.4690616 3.119196       2.223218  0.5532532      2.628950  9.561430       4.165596  1.253749  0.5491610 2.538567  0.7605902 -1.284818      0.9381232 
1 1 1 13 7  10  o 1.375356  0.4069376 1.280046       1.797070  0.5058897      2.215137  2.770540       3.073627  1.174344  0.5093769 1.576369  0.6347662 -0.4020247     0.8138753 
1 1 1 13 7  11  o 2.295503  0.8557453 8.983091       5.266371  8.983091       5.266371  0.000000       0.000000  2.295503  0.8557453 ?         ?         ?              ?         
1 1 1 13 7  12  o 1.977654  0.7887381 5.946675       4.697051  5.946675       4.697051  0.000000       0.000000  1.977654  0.7887381 ?         ?         ?              ?         
1 1 1 13 7  13  f 1.989208  0.4965964 5.782410       3.004529  -0.3548022     5.228314  8.808498       3.671274  1.492583  0.6989635 2.485834  0.7056074 -0.9932512     0.9931927 
1 1 1 13 7  14  o 2.046797  0.5992433 6.014891       3.888612  11.02857       6.537621  3.269940       4.837365  2.378410  0.9362020 1.715185  0.7482622 0.6632249      1.198487  
1 1 1 13 7  15  o 2.141966  0.5418847 5.147223       2.373752  11.94882       5.672543  3.703345       2.613592  2.585523  0.8974947 1.698409  0.6075025 0.8871143      1.083769  
1 1 1 13 7  16  o 2.593415  0.6392649 11.91539       3.972931  13.63394       6.711997  10.98854       4.929193  2.606439  0.9671831 2.580392  0.8361791 0.2604699E-01  1.278530  
1 1 1 13 7  17  o 1.584337  0.6776953 2.558676       3.817190  0.000000       0.000000  2.558676       3.817190  ?         ?         1.584337  0.6776953 ?              ?         
1 1 1 13 7  18  o 1.551015  0.4776565 2.192522       2.759205  2.015505       4.281835  2.318226       3.608263  1.561393  0.6916777 1.540637  0.6589424 0.2075660E-01  0.9553131 
1 1 1 13 7  19  o 2.393906  0.5168650 8.637003       2.726434  9.728730       3.864335  7.554911       3.847243  2.569165  0.7220629 2.218646  0.7397452 0.3505194      1.033730  
1 1 1 13 7  20  o 1.718539  0.4262427 1.307674       2.395501  8.937959       3.664705  -4.384983      3.165382  2.465281  0.7067446 0.9717961 0.4767007 1.493485       0.8524854 
1 1 1 13 7  21  o 2.290872  0.5022777 7.906517       2.521046  8.039197       3.999330  7.819030       3.247527  2.242672  0.7542281 2.339071  0.6635296 -0.9639812E-01 1.004555  
1 1 1 13 7  22  o 1.900681  0.5783048 5.036057       3.482141  3.202617       4.011731  10.63767       7.012212  1.620465  0.6939912 2.180896  0.9252687 -0.5604311     1.156610  
1 1 1 13 7  23  o 1.392333  0.6296561 0.9706359      3.751215  0.9706359      3.751215  0.000000       0.000000  1.392333  0.6296561 ?         ?         ?              ?         
1 1 1 13 7  24  o 1.342710  0.6143619 0.4923613      3.703971  0.4923613      3.703971  0.000000       0.000000  1.342710  0.6143619 ?         ?         ?              ?         
1 1 1 13 7  25  o 1.781491  0.4699616 3.043483       2.598794  9.548007       4.111353  -1.284791      3.353779  2.398182  0.7622645 1.164801  0.5499168 1.233382       0.9399233 
1 1 1 13 7  26  o 1.407139  0.4800648 -1.057811      3.269429  -2.262311      3.724663  2.985951       6.824587  1.155430  0.5548749 1.658847  0.7835578 -0.5034169     0.9601297 
1 1 1 13 7  27  o 1.878992  0.4902146 5.414645       2.368642  6.524226       3.902084  4.767245       2.980599  1.967575  0.7359954 1.790409  0.6477286 0.1771665      0.9804292 
1 1 1 13 7  28  o 1.029719  0.3568422 -3.830044      2.435855  -3.241699      3.746315  -4.260938      3.206073  1.096907  0.5338421 0.9625310 0.4736645 0.1343755      0.7136844 
1 1 1 13 7  29  o 2.283962  0.4337369 8.366266       2.145732  5.899782       4.254439  9.207704       2.484928  1.814481  0.7408730 2.753442  0.4512403 -0.9389608     0.8674737 
1 1 1 13 7  30  o 1.479425  0.4652836 2.486633       2.791533  4.964240       4.185435  0.5013653      3.746571  1.673944  0.7126610 1.284905  0.5983892 0.3890386      0.9305673 
1 1 1 13 7  31  o 0.9633631 0.3299257 -2.280123      1.973271  -0.6963378     2.320341  -6.418501      3.750755  0.9934261 0.4653486 0.9333001 0.4678191 0.6012601E-01  0.6598515 
1 1 1 13 7  32  o 1.246443  0.4067892 0.3722994      2.552607  3.270165       3.392063  -3.411430      3.876009  1.445804  0.6287305 1.047082  0.5163407 0.3987223      0.8135784 
1 1 1 13 7  33  o 1.490758  0.4552303 3.470047       2.711446  6.486315       3.707383  0.1208065E-02  3.975801  1.771060  0.7024987 1.210455  0.5791666 0.5606050      0.9104605 
1 1 1 13 8  -29 o 1.763344  0.4628678 5.869479       2.365062  7.763044       3.185933  3.545033       3.529850  2.073568  0.6722802 1.453120  0.6364162 0.6204485      0.9257355 
1 1 1 13 8  -28 o 1.298181  0.3881967 1.895867       1.932229  -0.8916101     3.100186  3.666486       2.470840  1.076883  0.5141996 1.519478  0.5817092 -0.4425956     0.7763935 
1 1 1 13 8  -27 o 1.190776  0.3887705 0.5038438      2.158800  1.443711       3.185971  -0.2940022     2.935406  1.273468  0.5776762 1.108084  0.5204422 0.1653841      0.7775410 
1 1 1 13 8  -26 o 1.308748  0.4155880 0.5139645      2.304949  4.513825       3.641475  -2.159869      2.977296  1.613716  0.6746221 1.003780  0.4855291 0.6099355      0.8311760 
1 1 1 13 8  -25 o 1.285456  0.3899466 0.5060680      2.082287  3.989047       2.853007  -3.464226      3.046062  1.614773  0.6233107 0.9561393 0.4687400 0.6586335      0.7798932 
1 1 1 13 8  -24 o 1.231915  0.4316133 -2.102462      2.826325  -3.543958      7.638800  -1.873825      3.042221  1.407964  0.6996810 1.055867  0.5055754 0.3520969      0.8632265 
1 1 1 13 8  -23 f 1.804842  0.8347855 6.792362       7.103149  6.792362       7.103149  0.000000       0.000000  1.804842  0.8347855 ?         ?         ?              ?         
1 1 1 13 8  -22 o 1.893215  0.5690164 3.632642       2.978650  15.29781       7.019856  1.071203       3.289460  2.455055  0.9689233 1.331375  0.5969140 1.123681       1.138033  
1 1 1 13 8  -21 o 1.143008  0.3670557 -1.671223      2.045730  2.344121       2.875064  -5.788924      2.911478  1.439945  0.6004908 0.8460696 0.4222919 0.5938759      0.7341115 
1 1 1 13 8  -20 o 1.568533  0.6361616 3.231655       3.111185  0.000000       0.000000  3.231655       3.111185  ?         ?         1.568533  0.6361616 ?              ?         
1 1 1 13 8  -19 o 1.670677  0.4339535 3.435569       2.260264  -0.4226529     3.365702  6.604948       3.050487  1.227283  0.5700858 2.114071  0.6544192 -0.8867879     0.8679069 
1 1 1 13 8  -18 o 2.082382  0.4797926 6.448383       2.348270  8.552282       3.492325  4.712115       3.172566  2.378678  0.6922574 1.786086  0.6645173 0.5925925      0.9595851 
1 1 1 13 8  -17 o 3.445523  0.3945307 15.30547       2.621025  13.70366       3.803124  16.75451       3.617235  3.176095  0.6209643 3.714951  0.4868484 -0.5388560     0.7890614 
1 1 1 13 8  -16 o 0.9545570 0.4599074 -2.556158      2.608076  0.000000       0.000000  -2.556158      2.608076  ?         ?         0.9545570 0.4599074 ?              ?         
1 1 1 13 8  -15 o 1.610342  0.4471865 3.360528       2.181294  1.950302       3.376126  4.371030       2.857873  1.454869  0.6299530 1.765815  0.6348718 -0.3109460     0.8943729 
1 1 1 13 8  -14 o 1.070740  0.3525187 -1.620262      1.876654  0.6378608      2.769523  -3.537308      2.551805  1.255176  0.5561399 0.8863047 0.4333429 0.3688711      0.7050374 
1 1 1 13 8  -13 o 1.742064  0.4602771 4.190975       2.171115  3.568801       3.076587  4.808186       3.064291  1.647113  0.6440645 1.837015  0.6577241 -0.1899019     0.9205542 
1 1 1 13 8  -12 o 1.943940  0.4592654 5.501246       2.216609  3.687520       3.494767  6.721992       2.867113  1.674528  0.6759548 2.213352  0.6219197 -0.5388242     0.9185309 
1 1 1 13 8  -11 o 1.497906  0.4510269 2.155472       2.297761  2.602913       3.830859  1.904044       2.871672  1.572878  0.6760103 1.422935  0.5972531 0.1499425      0.9020539 
1 1 1 13 8  -10 o 1.406266  0.4285090 1.188681       2.311215  -1.075704      3.421563  3.088915       3.134388  1.215664  0.5680480 1.596868  0.6417174 -0.3812044     0.8570179 
1 1 1 13 8  -9  f 1.618972  0.4502071 3.023075       2.307805  4.970629       3.096616  0.5899447      3.461189  1.882065  0.6625271 1.355880  0.6097571 0.5261852      0.9004143 
1 1 1 13 8  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 8  -7  o 1.244260  0.3896153 0.6096202      1.801167  -0.8072475     3.604737  1.081070       2.079346  1.267054  0.5890325 1.221466  0.5101382 0.4558730E-01  0.7792305 
1 1 1 13 8  -6  o 1.441047  0.6325670 1.404408       3.504856  1.404408       3.504856  0.000000       0.000000  1.441047  0.6325670 ?         ?         ?              ?         
1 1 1 13 8  -5  o 4.541855  0.3159895 24.06699       2.660849  22.59927       4.579842  24.81487       3.269219  4.311682  0.5310969 4.772028  0.3425398 -0.4603462     0.6319789 
1 1 1 13 8  -4  o 2.863520  0.5021137 11.74468       2.874305  12.67762       3.920144  10.66000       4.226932  3.064361  0.6591957 2.662679  0.7575842 0.4016817      1.004227  
1 1 1 13 8  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 8  -2  o 1.604028  0.7000761 2.457340       4.238540  0.000000       0.000000  2.457340       4.238540  ?         ?         1.604028  0.7000761 ?              ?         
1 1 1 13 8  -1  o 1.793012  0.4476864 4.475797       2.301149  6.139168       2.714397  0.2261806      4.338641  2.150882  0.6053984 1.435142  0.6596857 0.7157402      0.8953728 
1 1 1 13 8  0   o 2.495866  0.4860048 8.941852       3.367780  0.1576432      4.907422  16.76158       4.630181  1.486140  0.6896608 3.505592  0.6849602 -2.019452      0.9720095 
1 1 1 13 8  1   o 1.647180  0.4298551 3.281783       1.981743  1.545649       2.859414  4.886495       2.749058  1.390587  0.5904616 1.903773  0.6248655 -0.5131860     0.8597103 
1 1 1 13 8  2   o 1.723089  0.4570439 3.852191       2.256680  1.925082       3.482127  5.247692       2.963170  1.495025  0.6435569 1.951154  0.6491463 -0.4561290     0.9140878 
1 1 1 13 8  3   o 1.776147  0.4139582 3.786564       1.949671  0.9519532      2.744464  6.674623       2.770218  1.305577  0.5666403 2.246718  0.6036261 -0.9411412     0.8279164 
1 1 1 13 8  4   o 2.403500  0.5259976 7.153473       2.458253  0.000000       0.000000  7.153473       2.458253  ?         ?         2.403500  0.5259976 ?              ?         
1 1 1 13 8  5   o 1.300867  0.3848736 0.9710459      1.907665  -5.749199      4.216335  2.700833       2.139138  1.097035  0.5404983 1.504699  0.5480624 -0.4076641     0.7697472 
1 1 1 13 8  6   o 1.176929  0.4003306 -2.714622      2.671743  -4.271602      4.619663  -1.932113      3.275018  1.215768  0.5919346 1.138089  0.5391397 0.7767951E-01  0.8006611 
1 1 1 13 8  7   o 2.088429  0.5429376 5.856691       2.871394  10.68956       5.077257  3.584112       3.481656  2.495921  0.8497622 1.680937  0.6760395 0.8149844      1.085875  
1 1 1 13 8  8   o 5.208898  0.5959175 34.64395       6.208147  34.64395       6.208147  0.000000       0.000000  5.208898  0.5959175 ?         ?         ?              ?         
1 1 1 13 8  9   o 1.305604  0.4345630 -2.805179      3.057570  -7.410939      4.253592  2.118943       4.398145  1.037762  0.5167534 1.573446  0.6988176 -0.5356841     0.8691260 
1 1 1 13 8  10  o 1.606123  0.4750087 0.7673907      2.995667  7.148058       4.344614  -5.015508      4.136099  2.102689  0.7785599 1.109557  0.5444056 0.9931322      0.9500173 
1 1 1 13 8  11  o 1.581936  0.4759169 2.754338       2.634433  1.568760       4.510896  3.368018       3.245404  1.530044  0.6913373 1.633829  0.6542479 -0.1037854     0.9518338 
1 1 1 13 8  12  o 1.482831  0.4594340 1.759091       2.684919  -1.593832      5.015149  3.106169       3.178838  1.374059  0.6555169 1.591604  0.6439068 -0.2175447     0.9188679 
1 1 1 13 8  13  o 1.741978  0.7472851 4.195686       4.665578  0.000000       0.000000  4.195686       4.665578  ?         ?         1.741978  0.7472851 ?              ?         
1 1 1 13 8  14  o 1.676608  0.6089680 3.767609       2.638330  0.000000       0.000000  3.767609       2.638330  ?         ?         1.676608  0.6089680 ?              ?         
1 1 1 13 8  15  o 2.228436  0.7727379 8.270564       4.204594  0.000000       0.000000  8.270564       4.204594  ?         ?         2.228436  0.7727379 ?              ?         
1 1 1 13 8  16  o 1.038894  0.3678701 -6.465573      2.856490  -9.520952      5.540542  -5.359424      3.333701  1.127619  0.5656871 0.9501685 0.4704376 0.1774502      0.7357401 
1 1 1 13 8  17  o 1.455800  0.4803490 0.8357619      3.226478  -1.591215      6.703323  1.567570       3.680916  1.479773  0.7187647 1.431827  0.6374307 0.4794538E-01  0.9606979 
1 1 1 13 8  18  o 1.375612  0.6839896 -6.126383      7.341568  -6.126383      7.341568  0.000000       0.000000  1.375612  0.6839896 ?         ?         ?              ?         
1 1 1 13 8  19  o 1.665096  0.4824536 3.780890       2.796949  0.5139720      4.506467  5.827842       3.567146  1.412832  0.6574003 1.917361  0.7063077 -0.5045289     0.9649071 
1 1 1 13 8  20  o 1.387583  0.4836250 -3.465582      3.760613  3.350934       7.449211  -5.796998      4.356512  1.690480  0.8043753 1.084685  0.5371713 0.6057944      0.9672500 
1 1 1 13 8  21  o 1.590492  0.7606373 1.614658       6.839539  1.614658       6.839539  0.000000       0.000000  1.590492  0.7606373 ?         ?         ?              ?         
1 1 1 13 8  22  o 1.443996  0.4435979 0.1881635      2.675624  5.852368       3.965519  -4.545438      3.625154  1.866033  0.7307878 1.021958  0.5030561 0.8440748      0.8871957 
1 1 1 13 8  23  o 1.712456  0.5423390 4.873417       3.741018  5.078471       4.379663  4.320071       7.194567  1.740906  0.7345048 1.684006  0.7981409 0.5690002E-01  1.084678  
1 1 1 13 8  24  o 1.789509  0.5105347 5.605627       3.624962  9.090780       4.156803  -5.459825      7.406841  2.232993  0.7686730 1.346025  0.6721045 0.8869672      1.021069  
1 1 1 13 8  25  o 1.527589  0.5188604 0.5507202      4.617659  8.695150       6.902287  -6.047674      6.212720  1.830394  0.8379288 1.224783  0.6121600 0.6056117      1.037721  
1 1 1 13 8  26  o 1.428338  0.4939452 -0.1532071     4.591151  5.859106       6.893248  -4.946709      6.155021  1.630819  0.7753407 1.225857  0.6121881 0.4049618      0.9878904 
1 1 1 13 8  27  o 1.144702  0.3892512 -1.036081      2.503338  0.1339803      4.077811  -1.743718      3.171233  1.245557  0.5933496 1.043846  0.5039865 0.2017115      0.7785025 
1 1 1 13 8  28  o 1.345551  0.4678035 -0.8636008E-01 3.435330  -2.193034      3.913040  6.996021       7.174724  1.098704  0.5370706 1.592397  0.7661043 -0.4936928     0.9356071 
1 1 1 13 8  29  o 1.413729  0.4532378 2.740510       2.850352  0.2523243      3.987882  5.339313       4.075562  1.223804  0.5840298 1.603654  0.6932583 -0.3798507     0.9064755 
1 1 1 13 9  -23 o 1.357790  0.4277647 1.878021       2.441902  5.077693       3.619249  -0.7956159     3.308392  1.612386  0.6731840 1.103195  0.5279714 0.5091906      0.8555294 
1 1 1 13 9  -22 o 1.307193  0.4492099 0.5706835      2.958085  2.966085       7.113923  0.6992876E-01  3.252614  1.454119  0.7135679 1.160267  0.5458747 0.2938513      0.8984199 
1 1 1 13 9  -21 o 1.081343  0.5159488 -0.9856535     3.109339  0.000000       0.000000  -0.9856535     3.109339  ?         ?         1.081343  0.5159488 ?              ?         
1 1 1 13 9  -20 o 1.793049  0.6817926 5.829797       3.379735  0.000000       0.000000  5.829797       3.379735  ?         ?         1.793049  0.6817926 ?              ?         
1 1 1 13 9  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 9  -18 o 1.303195  0.4093276 0.9136822      2.272559  -1.676019      3.331416  3.167643       3.107973  1.102040  0.5280472 1.504350  0.6255897 -0.4023095     0.8186552 
1 1 1 13 9  -17 o 2.123407  0.4950920 7.418477       2.459322  8.741964       3.591493  6.249988       3.374640  2.305773  0.7094759 1.941040  0.6907304 0.3647335      0.9901841 
1 1 1 13 9  -16 o 1.591553  0.4657316 3.645674       2.425630  3.108178       3.867774  3.994115       3.114142  1.541927  0.6709527 1.641179  0.6461007 -0.9925246E-01 0.9314632 
1 1 1 13 9  -15 o 1.604643  0.4495816 1.155748       2.418183  8.558231       4.044478  -2.962809      3.016799  2.214323  0.7584055 0.9949628 0.4830275 1.219360       0.8991632 
1 1 1 13 9  -14 f 1.767991  0.5060982 4.539667       2.719574  7.492834       4.469934  2.804011       3.426800  2.021455  0.7802229 1.514527  0.6448207 0.5069282      1.012196  
1 1 1 13 9  -13 o 1.429917  0.6336783 1.811464       3.597201  0.000000       0.000000  1.811464       3.597201  ?         ?         1.429917  0.6336783 ?              ?         
1 1 1 13 9  -12 f 1.233397  0.5734522 -0.3690566     3.418136  0.000000       0.000000  -0.3690566     3.418136  ?         ?         1.233397  0.5734522 ?              ?         
1 1 1 13 9  -11 o 1.782313  0.4925179 4.790643       2.497734  5.794102       3.975083  4.135984       3.210733  1.874791  0.7323707 1.689835  0.6587325 0.1849558      0.9850357 
1 1 1 13 9  -10 o 2.040307  0.4958451 6.101869       2.477893  9.510003       3.971240  3.929067       3.170865  2.416980  0.7464316 1.663633  0.6529084 0.7533468      0.9916902 
1 1 1 13 9  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 9  -8  o 1.132851  0.5216475 -0.4262387     2.729134  0.000000       0.000000  -0.4262387     2.729134  ?         ?         1.132851  0.5216475 ?              ?         
1 1 1 13 9  -7  o 1.597086  0.4596209 3.383801       2.276814  2.813939       3.995550  3.657823       2.770664  1.559479  0.6801977 1.634694  0.6183338 -0.7521403E-01 0.9192418 
1 1 1 13 9  -6  o 1.945524  0.4462542 3.482042       2.021990  11.07663       3.970532  0.8228912      2.349460  2.687259  0.7229473 1.203788  0.5233721 1.483471       0.8925083 
1 1 1 13 9  -5  o 1.426107  0.4587593 0.4934627      2.860198  -1.809912      3.736855  3.751661       4.444395  1.189063  0.5668685 1.663151  0.7214572 -0.4740887     0.9175186 
1 1 1 13 9  -4  o 1.794384  0.4814301 4.440211       2.344365  6.805242       3.817433  3.008165       2.970514  2.044076  0.7338765 1.544691  0.6233178 0.4993856      0.9628603 
1 1 1 13 9  -3  o 1.105853  0.5084127 -0.4765121     2.578534  0.000000       0.000000  -0.4765121     2.578534  ?         ?         1.105853  0.5084127 ?              ?         
1 1 1 13 9  -2  o 1.488911  0.4693007 1.184944       3.045868  -2.688745      4.479035  4.517282       4.154288  1.238411  0.5981740 1.739410  0.7232983 -0.5009993     0.9386014 
1 1 1 13 9  -1  o 1.916610  0.5428500 6.230062       3.207600  5.106075       4.726142  7.189940       4.367515  1.793197  0.7601334 2.040022  0.7752044 -0.2468249     1.085700  
1 1 1 13 9  0   o 1.447865  0.4570414 1.590721       2.522383  1.249157       3.027212  2.366413       4.561958  1.339775  0.5880044 1.555955  0.6998559 -0.2161800     0.9140828 
1 1 1 13 9  1   o 1.304013  0.4296656 -0.2904503     2.725108  -0.2258821     3.654576  -0.3713137     4.089817  1.284234  0.5956763 1.323791  0.6193706 -0.3955734E-01 0.8593313 
1 1 1 13 9  2   o 1.755916  0.5214480 4.408379       3.084545  6.650784       4.752223  2.775902       4.054742  1.947013  0.7874340 1.564818  0.6837978 0.3821954      1.042896  
1 1 1 13 9  3   o 1.827916  0.4737114 4.285768       2.612128  8.644482       3.780697  0.3046951      3.613206  2.337053  0.7293884 1.318779  0.6046507 1.018274       0.9474227 
1 1 1 13 9  4   o 2.129082  0.4145279 5.728422       1.784297  8.393174       3.012108  4.287821       2.214695  2.467969  0.6130037 1.790195  0.5581757 0.6777741      0.8290558 
1 1 1 13 9  5   o 2.674375  0.5377043 10.55927       2.715731  14.10316       5.596477  9.467754       3.105924  2.705432  0.8917358 2.643317  0.6010914 0.6211495E-01  1.075409  
1 1 1 13 9  6   o 1.276271  0.4222400 -2.559514      2.900905  -8.058332      4.102364  2.940029       4.102634  0.9750968 0.4888389 1.577445  0.6886094 -0.6023479     0.8444800 
1 1 1 13 9  7   o 1.898481  0.4200713 5.027621       2.063733  1.729623       3.036776  7.857787       2.813154  1.388050  0.5992397 2.408911  0.5888560 -1.020861      0.8401426 
1 1 1 13 9  8   o 2.809596  0.4716041 11.91430       2.473103  12.38645       2.867048  10.54158       4.888584  3.237415  0.4427989 2.381777  0.8328090 0.8556378      0.9432082 
1 1 1 13 9  9   o 1.552671  0.4808887 2.745971       2.896540  0.8582433      4.985795  3.707700       3.558696  1.468839  0.6861348 1.636503  0.6739694 -0.1676636     0.9617773 
1 1 1 13 9  10  o 1.225661  0.4173713 -2.774972      3.118981  -6.260951      4.800931  -0.2292162     4.102716  1.126139  0.5587845 1.325183  0.6201251 -0.1990441     0.8347426 
1 1 1 13 9  11  o 1.571945  0.7197723 2.470025       5.096797  2.470025       5.096797  0.000000       0.000000  1.571945  0.7197723 ?         ?         ?              ?         
1 1 1 13 9  12  o 1.397048  0.6522686 0.3917041      4.496750  0.000000       0.000000  0.3917041      4.496750  ?         ?         1.397048  0.6522686 ?              ?         
1 1 1 13 9  13  o 2.153548  0.6272975 6.696965       2.866513  0.000000       0.000000  6.696965       2.866513  ?         ?         2.153548  0.6272975 ?              ?         
1 1 1 13 9  14  o 1.674476  0.6908952 4.190053       3.748321  0.000000       0.000000  4.190053       3.748321  ?         ?         1.674476  0.6908952 ?              ?         
1 1 1 13 9  15  o 1.726097  0.7190839 4.799646       4.116801  0.000000       0.000000  4.799646       4.116801  ?         ?         1.726097  0.7190839 ?              ?         
1 1 1 13 9  16  o 1.375167  0.6238151 1.314965       3.715331  0.000000       0.000000  1.314965       3.715331  ?         ?         1.375167  0.6238151 ?              ?         
1 1 1 13 9  17  o 1.417588  0.4524190 1.771539       2.737407  2.727232       3.884818  0.8290539      3.857878  1.495412  0.6608171 1.339764  0.6181041 0.1556487      0.9048380 
1 1 1 13 9  18  f 1.223462  0.4125540 -0.9015527     2.797341  -0.8122339     3.810466  -1.005956      4.119679  1.213034  0.5766394 1.233890  0.5901613 -0.2085578E-01 0.8251081 
1 1 1 13 9  19  f 1.415786  0.4855530 0.6162592      3.991518  2.515234       7.122125  -0.2533231     4.819537  1.519176  0.7385898 1.312396  0.6305013 0.2067797      0.9711060 
1 1 1 13 9  20  o 2.272022  0.8178672 11.40799       4.744181  0.000000       0.000000  11.40799       4.744181  ?         ?         2.272022  0.8178672 ?              ?         
1 1 1 13 9  21  o 1.448481  0.5018094 1.761998       4.000573  8.149067       8.774623  0.8593074E-01  4.494934  1.626351  0.7969480 1.270611  0.6100200 0.3557401      1.003619  
1 1 1 13 9  22  o 1.473073  0.6551272 3.661085       3.878087  3.661085       3.878087  0.000000       0.000000  1.473073  0.6551272 ?         ?         ?              ?         
1 1 1 13 9  23  f 1.363938  0.6690593 1.131191       6.235329  1.131191       6.235329  0.000000       0.000000  1.363938  0.6690593 ?         ?         ?              ?         
1 1 1 13 10 -16 o 2.150376  0.7728029 10.25216       4.234130  0.000000       0.000000  10.25216       4.234130  ?         ?         2.150376  0.7728029 ?              ?         
1 1 1 13 10 -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 10 -14 o 1.817379  0.4345054 5.847456       2.610520  -1.346332      4.290349  10.07650       3.289540  1.170637  0.5700673 2.464121  0.6558986 -1.293484      0.8690107 
1 1 1 13 10 -13 o 2.032466  0.7877799 9.745225       4.571801  9.745225       4.571801  0.000000       0.000000  2.032466  0.7877799 ?         ?         ?              ?         
1 1 1 13 10 -12 o 1.691033  0.6925916 5.618034       3.732336  0.000000       0.000000  5.618034       3.732336  ?         ?         1.691033  0.6925916 ?              ?         
1 1 1 13 10 -11 o 1.748262  0.7254031 6.381477       4.165554  0.000000       0.000000  6.381477       4.165554  ?         ?         1.748262  0.7254031 ?              ?         
1 1 1 13 10 -10 o 2.076115  0.5033806 6.305413       2.415781  13.93827       4.628103  3.446887       2.832242  2.654828  0.8031235 1.497402  0.6070920 1.157426       1.006761  
1 1 1 13 10 -9  o 1.892752  0.4729715 6.464762       2.302214  5.622734       4.508444  6.761776       2.677641  1.680302  0.7277662 2.105202  0.6042885 -0.4248993     0.9459431 
1 1 1 13 10 -8  f 1.386476  0.4393094 1.922378       2.304785  3.825215       4.257400  1.133522       2.741210  1.542014  0.6860737 1.230938  0.5488843 0.3110753      0.8786188 
1 1 1 13 10 -7  o 1.679893  0.6283476 4.498699       2.844030  0.000000       0.000000  4.498699       2.844030  ?         ?         1.679893  0.6283476 ?              ?         
1 1 1 13 10 -6  o 1.308062  0.4227977 0.4034490      2.244209  4.098835       4.104027  -1.172938      2.680475  1.586675  0.6907840 1.029449  0.4876975 0.5572257      0.8455953 
1 1 1 13 10 -5  o 1.635761  0.4979349 4.419002       2.988971  5.968778       4.261457  2.918296       4.193451  1.777022  0.7352214 1.494499  0.6717189 0.2825223      0.9958699 
1 1 1 13 10 -4  f 1.419677  0.4623064 1.750784       3.052709  2.535665       4.133600  0.8091398      4.527620  1.468659  0.6628629 1.370695  0.6446097 0.9796393E-01  0.9246128 
1 1 1 13 10 -3  o 1.920887  0.4352875 5.097538       2.025182  8.958494       3.215164  2.558185       2.607457  2.425121  0.6497672 1.416654  0.5793992 1.008467       0.8705750 
1 1 1 13 10 -2  o 2.019972  0.4547955 6.483440       2.231885  4.135297       3.227143  8.636309       3.090044  1.632753  0.6529044 2.407191  0.6333022 -0.7744375     0.9095910 
1 1 1 13 10 -1  o 1.611019  0.5035290 3.079182       3.357758  7.852477       4.961557  -0.9542946     4.560879  1.937644  0.7966373 1.284394  0.6160640 0.6532495      1.007058  
1 1 1 13 10 0   o 1.536879  0.4244395 2.690730       2.020185  5.867853       3.107126  0.3641354      2.658901  1.906681  0.6641010 1.167077  0.5287394 0.7396040      0.8488790 
1 1 1 13 10 1   o 1.582120  0.4613421 3.558322       2.205090  4.371388       4.241188  3.257111       2.581427  1.639578  0.7079983 1.524662  0.5916793 0.1149150      0.9226842 
1 1 1 13 10 2   o 2.126595  0.7584566 8.406595       4.071023  0.000000       0.000000  8.406595       4.071023  ?         ?         2.126595  0.7584566 ?              ?         
1 1 1 13 10 3   o 1.277660  0.3968359 -0.3041105     2.180855  -4.157292      2.964849  4.238607       3.219220  0.9118769 0.4500270 1.643444  0.6537513 -0.7315673     0.7936718 
1 1 1 13 10 4   o 1.186459  0.5840614 -3.742955      4.888769  -3.742955      4.888769  0.000000       0.000000  1.186459  0.5840614 ?         ?         ?              ?         
1 1 1 13 10 5   o 1.107600  0.3720532 -1.368669      2.301291  0.3618442      2.755812  -5.355815      4.183051  1.171178  0.5335779 1.044022  0.5186415 0.1271555      0.7441064 
1 1 1 13 10 6   o 1.733709  0.6547865 4.953236       3.103955  4.953236       3.103955  0.000000       0.000000  1.733709  0.6547865 ?         ?         ?              ?         
1 1 1 13 10 7   o 1.469390  0.6133177 3.054234       3.003009  3.054234       3.003009  0.000000       0.000000  1.469390  0.6133177 ?         ?         ?              ?         
1 1 1 13 10 8   o 1.497236  0.4498765 3.345518       2.340266  3.436813       3.027871  3.210058       3.688257  1.509528  0.6216757 1.484943  0.6504419 0.2458489E-01  0.8997529 
1 1 1 13 10 9   o 1.318073  0.4327123 1.187793       2.726013  -0.5190743     4.857049  1.972704       3.293689  1.288297  0.6224228 1.347848  0.6012902 -0.5955029E-01 0.8654247 
1 1 1 13 10 10  o 1.237935  0.4071652 0.5031905      2.504994  -3.698082      4.995331  1.914609       2.895355  1.163912  0.5761930 1.311957  0.5754437 -0.1480447     0.8143303 
1 1 1 13 10 11  o 1.632551  0.7155182 5.409029       4.468995  0.000000       0.000000  5.409029       4.468995  ?         ?         1.632551  0.7155182 ?              ?         
1 1 1 13 10 12  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 13 10 13  o 1.366478  0.5803841 2.621667       2.763952  0.000000       0.000000  2.621667       2.763952  ?         ?         1.366478  0.5803841 ?              ?         
1 1 1 13 10 14  o 1.075476  0.5010995 -0.7966567E-01 2.632404  0.000000       0.000000  -0.7966567E-01 2.632404  ?         ?         1.075476  0.5010995 ?              ?         
1 1 1 13 10 15  o 0.9128314 0.4455795 -2.498727      2.665692  0.000000       0.000000  -2.498727      2.665692  ?         ?         0.9128314 0.4455795 ?              ?         
1 1 1 13 10 16  o 1.383923  0.6349545 2.719802       3.993845  0.000000       0.000000  2.719802       3.993845  ?         ?         1.383923  0.6349545 ?              ?         
1 1 1 14 0  -47 o 1.438703  0.4877433 1.533687       2.499341  -0.1103987     5.610782  1.940679       2.791607  1.368912  0.7275386 1.508494  0.6498168 0.000000       0.000000  
1 1 1 14 0  -46 o 2.704215  0.7183534 9.980777       4.047727  7.390880       5.858247  12.34672       5.599233  2.245860  0.9537375 3.162569  1.074482  0.000000       0.000000  
1 1 1 14 0  -45 o 1.214351  0.4730785 -2.773747      3.708279  -1.534653      5.353299  -3.916820      5.141696  1.304640  0.7006400 1.124063  0.6358588 0.000000       0.000000  
1 1 1 14 0  -44 o 1.126177  0.4678068 -4.278814      3.630621  0.1095432      5.249752  -8.301820      5.026470  1.487168  0.7511775 0.7651871 0.5577679 0.000000       0.000000  
1 1 1 14 0  -43 o 2.107583  0.6388708 4.479746       3.867279  1.735587       5.556488  7.057920       5.385820  1.708783  0.8202034 2.506382  0.9797397 0.000000       0.000000  
1 1 1 14 0  -42 o 0.7831790 0.5701441 -8.470107      5.152900  -8.470107      5.152900  0.000000       0.000000  0.7831790 0.5701441 0.7831790 0.5701441 0.000000       0.000000  
1 1 1 14 0  -41 o 3.192217  1.097401  11.03851       5.877706  11.03851       5.877706  0.000000       0.000000  3.192217  1.097401  3.192217  1.097401  0.000000       0.000000  
1 1 1 14 0  -40 o 2.457851  0.9826176 6.518539       5.607936  6.518539       5.607936  0.000000       0.000000  2.457851  0.9826176 2.457851  0.9826176 0.000000       0.000000  
1 1 1 14 0  -39 o 1.572096  0.7761462 0.1066117      5.306550  0.1066117      5.306550  0.000000       0.000000  1.572096  0.7761462 1.572096  0.7761462 0.000000       0.000000  
1 1 1 14 0  -38 o 3.233472  1.077003  10.47205       5.574482  10.47205       5.574482  0.000000       0.000000  3.233472  1.077003  3.233472  1.077003  0.000000       0.000000  
1 1 1 14 0  -37 o 1.409932  0.5004911 -1.049114      3.286864  -3.517444      5.097748  0.7071630      4.300048  1.244208  0.6745794 1.575655  0.7395323 0.000000       0.000000  
1 1 1 14 0  -36 o 2.040733  0.6066025 2.090146       3.315381  7.625709       5.277856  -1.517862      4.260989  2.777570  1.013624  1.303896  0.6666575 0.000000       0.000000  
1 1 1 14 0  -35 o 1.294827  0.4927902 -4.899642      3.520969  2.464890       4.987998  -12.21362      4.970850  1.893792  0.8421929 0.6958618 0.5119373 0.000000       0.000000  
1 1 1 14 0  -34 o 1.754311  0.5639449 1.559977       3.318625  0.1039085      5.172178  2.578907       4.326680  1.612115  0.7819995 1.896507  0.8127805 0.000000       0.000000  
1 1 1 14 0  -33 o 2.129526  0.6214108 2.759273       3.384285  7.215540       5.256773  -0.3951449     4.422758  2.774124  1.011868  1.484928  0.7216154 0.000000       0.000000  
1 1 1 14 0  -32 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -31 o 2.126123  0.9011754 3.128583       5.211905  3.128583       5.211905  0.000000       0.000000  2.126123  0.9011754 2.126123  0.9011754 0.000000       0.000000  
1 1 1 14 0  -30 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -29 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -28 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -27 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -26 o 1.858809  0.8378332 1.448691       5.070951  0.000000       0.000000  1.448691       5.070951  1.858809  0.8378332 1.858809  0.8378332 0.000000       0.000000  
1 1 1 14 0  -25 o 5.155032  0.7190014 23.90520       5.964150  0.000000       0.000000  23.90520       5.964150  5.155032  0.7190014 5.155032  0.7190014 0.000000       0.000000  
1 1 1 14 0  -24 o 2.030983  0.9131344 2.100998       5.992199  0.000000       0.000000  2.100998       5.992199  2.030983  0.9131344 2.030983  0.9131344 0.000000       0.000000  
1 1 1 14 0  -23 o 1.750257  0.8237216 0.2848689      5.366381  0.000000       0.000000  0.2848689      5.366381  1.750257  0.8237216 1.750257  0.8237216 0.000000       0.000000  
1 1 1 14 0  -22 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -21 o 2.070550  0.8776963 2.536413       4.944660  0.000000       0.000000  2.536413       4.944660  2.070550  0.8776963 2.070550  0.8776963 0.000000       0.000000  
1 1 1 14 0  -20 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -17 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  4   o 6.451349  0.4949796 44.24548       6.300115  0.000000       0.000000  44.24548       6.300115  6.451349  0.4949796 6.451349  0.4949796 0.000000       0.000000  
1 1 1 14 0  5   o 2.124236  0.8633727 3.049850       4.446645  0.000000       0.000000  3.049850       4.446645  2.124236  0.8633727 2.124236  0.8633727 0.000000       0.000000  
1 1 1 14 0  6   o 2.600235  1.023422  5.366151       5.936705  0.000000       0.000000  5.366151       5.936705  2.600235  1.023422  2.600235  1.023422  0.000000       0.000000  
1 1 1 14 0  7   o 2.925016  1.052766  7.193798       5.612330  0.000000       0.000000  7.193798       5.612330  2.925016  1.052766  2.925016  1.052766  0.000000       0.000000  
1 1 1 14 0  8   o 2.601218  0.6481946 5.379679       3.368453  1.524080       4.824435  9.047092       4.705225  1.901993  0.8369740 3.300443  0.9899998 0.000000       0.000000  
1 1 1 14 0  9   o 3.594007  0.7049519 10.91387       3.583481  9.476694       5.175701  12.23716       4.966392  3.365714  1.042287  3.822299  0.9494559 0.000000       0.000000  
1 1 1 14 0  10  o 2.229005  0.6096574 2.495019       3.322660  7.908594       4.792018  -2.517511      4.611104  3.099494  1.002471  1.358517  0.6941041 0.000000       0.000000  
1 1 1 14 0  11  o 3.764341  1.011463  11.81155       5.243587  11.81155       5.243587  0.000000       0.000000  3.764341  1.011463  3.764341  1.011463  0.000000       0.000000  
1 1 1 14 0  12  f 3.185284  0.6636817 8.849893       3.549784  4.613425       5.211114  12.51767       4.848755  2.488178  0.9675170 3.882389  0.9087380 0.000000       0.000000  
1 1 1 14 0  13  o 2.836641  0.7032611 6.475319       3.481011  5.865479       5.066019  7.020800       4.791251  2.724673  0.9935117 2.948608  0.9956099 0.000000       0.000000  
1 1 1 14 0  14  o 1.986893  0.5925485 2.056248       3.096009  2.516221       4.921106  1.754924       3.983024  2.105642  0.8836066 1.868145  0.7897432 0.000000       0.000000  
1 1 1 14 0  15  o 3.704814  0.9824288 11.29186       5.001104  0.000000       0.000000  11.29186       5.001104  3.704814  0.9824288 3.704814  0.9824288 0.000000       0.000000  
1 1 1 14 0  16  o 3.647733  1.000008  10.93242       5.045988  0.000000       0.000000  10.93242       5.045988  3.647733  1.000008  3.647733  1.000008  0.000000       0.000000  
1 1 1 14 0  17  o 1.424513  0.6877419 -0.9870515     3.956979  0.000000       0.000000  -0.9870515     3.956979  1.424513  0.6877419 1.424513  0.6877419 0.000000       0.000000  
1 1 1 14 0  18  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  19  o 2.725517  0.9107453 5.910906       3.990657  0.000000       0.000000  5.910906       3.990657  2.725517  0.9107453 2.725517  0.9107453 0.000000       0.000000  
1 1 1 14 0  20  o 5.158472  0.7226866 23.24128       5.990036  23.24128       5.990036  0.000000       0.000000  5.158472  0.7226866 5.158472  0.7226866 0.000000       0.000000  
1 1 1 14 0  21  o 2.042135  0.6089219 1.934216       3.516112  -2.034111      5.131009  5.447527       4.827890  1.485014  0.7467125 2.599255  0.9620624 0.000000       0.000000  
1 1 1 14 0  22  o 1.708453  0.5624142 0.2247008      3.473905  -1.078454      5.056188  1.389884       4.781039  1.563212  0.7651941 1.853694  0.8244494 0.000000       0.000000  
1 1 1 14 0  23  o 2.290095  0.4797298 22.64198       3.907067  28.58666       6.045630  18.37847       5.119894  0.000000  0.6270593 4.580189  0.7261950 0.000000       0.000000  
1 1 1 14 0  24  o 3.549361  0.5269789 12.17143       1.781829  12.23531       1.898205  11.69780       5.168355  3.432221  0.2808536 3.666500  1.015849  0.000000       0.000000  
1 1 1 14 0  25  o 1.899942  0.4053618 4.102194       1.201400  4.452897       1.239803  -1.297166      4.864676  2.316924  0.3374222 1.482960  0.7371697 0.000000       0.000000  
1 1 1 14 0  26  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 0  27  o 0.8332389 0.3421709 -0.7945288E-01 0.9301400 -10.16380      5.172144  0.2575865      0.9455557 0.7818779 0.5694393 0.8845999 0.3795559 0.000000       0.000000  
1 1 1 14 0  28  o 1.200499  0.3446127 0.7661772      0.9897707 0.5702727      1.309106  1.027605       1.512266  1.102649  0.4589872 1.298349  0.5141619 0.000000       0.000000  
1 1 1 14 0  29  o 4.233852  0.2253572 18.72306       1.870141  19.73622       2.554283  17.55241       2.745630  4.371207  0.2952637 4.096498  0.3405331 0.000000       0.000000  
1 1 1 14 0  30  f 2.765121  0.5374345 6.428061       1.763047  6.439074       4.810708  6.426353       1.894884  2.748334  0.9791892 2.781908  0.4433192 0.000000       0.000000  
1 1 1 14 0  31  o 2.223708  0.4488056 3.963073       1.403623  3.760541       2.189011  4.104489       1.829152  2.178674  0.6779197 2.268742  0.5883288 0.000000       0.000000  
1 1 1 14 0  32  o 3.660112  0.2303158 14.06329       1.652294  14.62339       2.425872  13.57858       2.256685  3.726125  0.3315601 3.594100  0.3197645 0.000000       0.000000  
1 1 1 14 0  33  o 1.183672  0.3475574 0.7164087      1.066377  0.2912693      1.541351  1.106729       1.476884  1.064547  0.4707672 1.302796  0.5114321 0.000000       0.000000  
1 1 1 14 0  34  o 0.7964066 0.2748123 -0.9661773     0.9209703 -2.435487      1.270598  0.6602811      1.336821  0.4710634 0.2925707 1.121750  0.4652845 0.000000       0.000000  
1 1 1 14 0  35  o 3.003917  0.5429555 10.97966       1.955503  7.603069       5.764309  11.41879       2.078778  2.735013  1.036158  3.272821  0.3249302 0.000000       0.000000  
1 1 1 14 0  36  o 3.521819  0.4063900 46.27544       4.737620  36.51227       7.146230  53.93120       6.328129  0.000000  0.6744852 7.043639  0.4535207 0.000000       0.000000  
1 1 1 14 0  37  o 4.366008  0.5499234 19.69788       2.502142  18.47929       6.325554  19.92392       2.724339  4.382065  1.053169  4.349952  0.3170156 0.000000       0.000000  
1 1 1 14 0  38  o 2.589484  0.5186568 7.369595       1.990410  4.428023       5.791362  7.763593       2.119521  2.171389  0.9356668 3.007579  0.4478248 0.000000       0.000000  
1 1 1 14 0  39  o 2.376809  0.5142010 5.839801       1.840428  6.093011       1.956550  3.894589       5.422922  2.686045  0.5007234 2.067573  0.8982689 0.000000       0.000000  
1 1 1 14 0  40  o 1.915033  0.6132363 2.805284       3.945265  0.2209442      5.784779  5.052703       5.394536  1.604315  0.8004344 2.225751  0.9292684 0.000000       0.000000  
1 1 1 14 0  41  o 1.188292  0.4150582 0.2526754      1.708104  0.9109231      1.803147  -5.502168      5.331548  1.262345  0.5324685 1.114239  0.6368442 0.000000       0.000000  
1 1 1 14 0  42  o 2.043848  0.5748808 2.933773       1.943706  2.489817       2.076830  6.067526       5.517760  1.741355  0.6357133 2.346341  0.9580294 0.000000       0.000000  
1 1 1 14 0  43  o 2.571942  0.5975240 5.652692       2.012945  5.304647       2.155986  8.017600       5.619994  2.496882  0.6311217 2.647003  1.014803  0.000000       0.000000  
1 1 1 14 0  44  o 1.275862  0.4889679 -2.782479      3.650178  -0.4605297     5.853230  -4.260145      4.669362  1.477155  0.7666551 1.074569  0.6071229 0.000000       0.000000  
1 1 1 14 0  45  o 2.149900  0.5802156 4.342544       2.121353  4.055599       2.284963  6.133722       5.708858  2.131768  0.6920473 2.168032  0.9314888 0.000000       0.000000  
1 1 1 14 0  46  o 1.351403  0.4048249 1.312516       1.486091  0.9549624      2.057810  1.702249       2.148416  1.252949  0.5489413 1.449857  0.5951439 0.000000       0.000000  
1 1 1 14 0  47  f 2.234577  0.4374425 4.376269       1.542340  7.135454       2.412670  2.469451       2.005682  2.807189  0.6190884 1.661965  0.6181854 0.000000       0.000000  
1 1 1 14 1  -45 o 1.478683  0.4700063 3.837443       2.900257  3.297652       3.988346  4.443207       4.225046  1.433831  0.6487623 1.523535  0.6802434 -0.8970463E-01 0.9400126 
1 1 1 14 1  -44 o 1.650079  0.4893364 5.019569       2.834893  7.319151       4.013504  2.729953       4.004799  1.879367  0.7354201 1.420792  0.6457226 0.4585752      0.9786727 
1 1 1 14 1  -43 o 1.479337  0.4739540 2.510074       3.243109  4.553912       3.918792  -1.932125      5.777342  1.640456  0.6935979 1.318217  0.6461049 0.3222388      0.9479079 
1 1 1 14 1  -42 o 1.440894  0.4700950 1.514840       3.134833  2.387819       3.767325  -0.4502939     5.652328  1.471613  0.6505013 1.410175  0.6788265 0.6143749E-01  0.9401900 
1 1 1 14 1  -41 o 2.041363  0.5054445 7.036506       2.560920  7.302765       2.850302  5.921364       5.833156  2.274138  0.6128354 1.808588  0.8039462 0.4655508      1.010889  
1 1 1 14 1  -40 o 3.687766  0.5091951 22.18686       2.934351  23.69894       3.303767  16.53709       6.386116  4.598590  0.3592152 2.776942  0.9529338 1.821648       1.018390  
1 1 1 14 1  -39 o 1.821747  0.5343053 5.028422       2.960774  4.401186       3.463964  6.729228       5.704075  1.733842  0.6817926 1.909652  0.8228532 -0.1758105     1.068611  
1 1 1 14 1  -38 o 1.195234  0.3918633 -1.544925      2.371650  1.495958       3.279330  -4.879535      3.434058  1.399819  0.6132360 0.9906492 0.4880257 0.4091701      0.7837266 
1 1 1 14 1  -37 o 1.609682  0.4582448 2.720922       2.472822  5.542800       3.466265  -0.2036463     3.528771  1.930601  0.6984997 1.288763  0.5933391 0.6418374      0.9164895 
1 1 1 14 1  -36 f 1.440500  0.4631744 0.7308785      2.881673  0.9816019      4.472529  0.5529203      3.768033  1.491948  0.6797305 1.389051  0.6293557 0.1028968      0.9263488 
1 1 1 14 1  -35 o 1.672960  0.4816600 3.398069       2.624813  4.602612       3.389759  1.594287       4.148104  1.824605  0.6852988 1.521315  0.6770163 0.3032895      0.9633200 
1 1 1 14 1  -34 o 1.253744  0.4193502 -2.199399      2.597436  -3.801622      3.218729  0.7920393      4.398077  1.020769  0.4963330 1.486719  0.6760710 -0.4659498     0.8387004 
1 1 1 14 1  -33 o 2.003259  0.5418988 5.253346       2.806288  3.738595       3.331086  8.957004       5.208715  1.713022  0.6700810 2.293496  0.8518268 -0.5804739     1.083798  
1 1 1 14 1  -32 o 2.637989  0.5787368 10.34367       3.430264  7.065713       4.411373  15.35709       5.455561  2.144684  0.7861457 3.131293  0.8495411 -0.9866095     1.157474  
1 1 1 14 1  -31 o 1.597839  0.4957865 1.789430       3.083500  2.954592       3.884500  -0.1954466     5.070010  1.674616  0.6981421 1.521061  0.7041412 0.1535547      0.9915731 
1 1 1 14 1  -30 o 1.355418  0.6467818 -3.137479      4.888624  0.000000       0.000000  -3.137479      4.888624  ?         ?         1.355418  0.6467818 ?              ?         
1 1 1 14 1  -29 o 4.040390  0.5610259 21.83204       4.421992  16.75450       6.126840  27.35281       6.388656  3.385452  0.8922801 4.695327  0.6803206 -1.309875      1.122052  
1 1 1 14 1  -28 o 1.346551  0.4468762 -1.823936      2.601873  -2.228807      3.010037  -0.6273518     5.174700  1.116526  0.5252435 1.576577  0.7231269 -0.4600508     0.8937523 
1 1 1 14 1  -27 o 1.215786  0.4013695 -2.261190      2.318138  -3.405126      2.942130  -0.3883830     3.764503  1.025092  0.4925140 1.406480  0.6338926 -0.3813879     0.8027390 
1 1 1 14 1  -26 f 1.340681  0.4154837 0.1726979      2.151378  0.9482529      2.962115  -0.6931632     3.129823  1.410383  0.5999716 1.270978  0.5749267 0.1394049      0.8309673 
1 1 1 14 1  -25 o 4.329088  0.3764865 19.64360       2.980035  17.54085       3.494862  25.24551       5.704327  4.018201  0.4348789 4.639974  0.6146938 -0.6217728     0.7529729 
1 1 1 14 1  -24 o 3.414619  0.4457975 13.90456       2.842541  13.72769       3.545900  14.22262       4.754965  3.497725  0.5068866 3.331514  0.7334900 0.1662104      0.8915949 
1 1 1 14 1  -23 o 2.048422  0.6495872 5.221424       2.987042  5.221424       2.987042  0.000000       0.000000  2.048422  0.6495872 ?         ?         ?              ?         
1 1 1 14 1  -22 o 1.151540  0.5233704 -0.7831442     2.631199  -0.7831442     2.631199  0.000000       0.000000  1.151540  0.5233704 ?         ?         ?              ?         
1 1 1 14 1  -21 o 3.063990  0.6203223 11.39180       3.670922  11.39180       3.670922  0.000000       0.000000  3.063990  0.6203223 ?         ?         ?              ?         
1 1 1 14 1  -20 o 2.167966  0.7247975 6.021211       3.693090  6.021211       3.693090  0.000000       0.000000  2.167966  0.7247975 ?         ?         ?              ?         
1 1 1 14 1  -19 o 2.813894  0.6779903 9.811441       3.770494  9.811441       3.770494  0.000000       0.000000  2.813894  0.6779903 ?         ?         ?              ?         
1 1 1 14 1  -18 o 1.901851  0.6970235 4.095260       3.467671  4.095260       3.467671  0.000000       0.000000  1.901851  0.6970235 ?         ?         ?              ?         
1 1 1 14 1  -17 o 3.141022  0.6083887 11.49127       3.683859  11.49127       3.683859  0.000000       0.000000  3.141022  0.6083887 ?         ?         ?              ?         
1 1 1 14 1  -16 o 1.776055  0.6665499 3.198277       3.205613  3.198277       3.205613  0.000000       0.000000  1.776055  0.6665499 ?         ?         ?              ?         
1 1 1 14 1  -15 o 3.913918  0.4760710 16.45897       3.726606  16.45897       3.726606  0.000000       0.000000  3.913918  0.4760710 ?         ?         ?              ?         
1 1 1 14 1  -14 f 2.159054  0.6651466 5.431761       3.155607  5.431761       3.155607  0.000000       0.000000  2.159054  0.6651466 ?         ?         ?              ?         
1 1 1 14 1  -13 o 2.603484  0.6568996 7.939946       3.420374  7.939946       3.420374  0.000000       0.000000  2.603484  0.6568996 ?         ?         ?              ?         
1 1 1 14 1  -12 o 1.477642  0.6148695 1.112053       3.005063  1.112053       3.005063  0.000000       0.000000  1.477642  0.6148695 ?         ?         ?              ?         
1 1 1 14 1  -11 o 3.519087  0.4917347 13.28074       3.460914  13.28074       3.460914  0.000000       0.000000  3.519087  0.4917347 ?         ?         ?              ?         
1 1 1 14 1  -10 o 1.357510  0.5771496 0.5356207      2.738202  0.5356207      2.738202  0.000000       0.000000  1.357510  0.5771496 ?         ?         ?              ?         
1 1 1 14 1  -9  o 1.555550  0.6042297 2.024832       2.694036  2.024832       2.694036  0.000000       0.000000  1.555550  0.6042297 ?         ?         ?              ?         
1 1 1 14 1  -8  o 3.777518  0.3775955 14.88501       2.852748  14.88501       2.852748  0.000000       0.000000  3.777518  0.3775955 ?         ?         ?              ?         
1 1 1 14 1  -7  o 3.487383  0.3709359 12.67463       2.587191  12.67463       2.587191  0.000000       0.000000  3.487383  0.3709359 ?         ?         ?              ?         
1 1 1 14 1  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 1  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 1  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 1  -3  o 3.556034  0.3551639 13.15226       2.525949  13.15226       2.525949  0.000000       0.000000  3.556034  0.3551639 ?         ?         ?              ?         
1 1 1 14 1  -2  o 1.112864  0.4405340 0.8208727      1.455209  0.8208727      1.455209  0.000000       0.000000  1.112864  0.4405340 ?         ?         ?              ?         
1 1 1 14 1  -1  o 2.795097  0.3715117 8.157427       2.076822  8.157427       2.076822  0.000000       0.000000  2.795097  0.3715117 ?         ?         ?              ?         
1 1 1 14 1  0   o 3.239504  0.3466367 10.89797       2.245862  10.89797       2.245862  0.000000       0.000000  3.239504  0.3466367 ?         ?         ?              ?         
1 1 1 14 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 1  3   o 2.848752  0.7992552 10.11919       4.739007  0.000000       0.000000  10.11919       4.739007  ?         ?         2.848752  0.7992552 ?              ?         
1 1 1 14 1  4   o 1.635355  0.7086211 0.7557691      4.278258  0.000000       0.000000  0.7557691      4.278258  ?         ?         1.635355  0.7086211 ?              ?         
1 1 1 14 1  5   o 2.248957  0.9057959 5.239303       6.260163  0.000000       0.000000  5.239303       6.260163  ?         ?         2.248957  0.9057959 ?              ?         
1 1 1 14 1  6   o 1.504359  0.4790467 -1.532174      3.105849  1.277870       4.545011  -3.993980      4.254076  1.723319  0.7383764 1.285400  0.6105270 0.4379189      0.9580933 
1 1 1 14 1  7   o 2.318014  0.5349435 6.112365       2.766043  5.175561       3.455594  7.783054       4.614730  2.119744  0.7008107 2.516284  0.8084073 -0.3965399     1.069887  
1 1 1 14 1  8   o 3.464138  0.4897685 13.95582       3.267874  14.13429       4.238889  13.69435       5.130718  3.574299  0.5929680 3.353976  0.7796676 0.2203224      0.9795370 
1 1 1 14 1  9   o 2.165221  0.5196119 4.444956       2.763635  1.882432       3.473603  8.864713       4.561896  1.645854  0.6704366 2.684587  0.7940409 -1.038733      1.039224  
1 1 1 14 1  10  o 2.371669  0.5423648 6.542507       2.845919  5.997862       3.549816  7.522355       4.761332  2.261189  0.7069389 2.482149  0.8227245 -0.2209601     1.084730  
1 1 1 14 1  11  o 4.075742  0.4994711 19.71004       3.860434  14.82813       5.607697  24.10789       5.322422  3.462452  0.8220610 4.689031  0.5675396 -1.226578      0.9989422 
1 1 1 14 1  12  o 5.648736  0.3339889 34.74679       3.557142  36.47271       4.437477  31.64382       5.949966  5.914935  0.3751078 5.382538  0.5527101 0.5323963      0.6679778 
1 1 1 14 1  13  o 3.264091  0.5620999 13.29663       3.683841  10.57627       5.351824  15.74612       5.078400  2.881490  0.8618339 3.646693  0.7218499 -0.7652030     1.124200  
1 1 1 14 1  14  o 1.807799  0.5343583 1.910140       3.319458  -0.1890378     4.846456  3.765124       4.555854  1.636782  0.7298432 1.978815  0.7806945 -0.3420331     1.068717  
1 1 1 14 1  15  o 3.126290  0.5820172 12.30605       3.693296  13.74189       5.390323  11.03551       5.070550  3.304923  0.8195301 2.947658  0.8266478 0.3572650      1.164034  
1 1 1 14 1  16  o 1.640567  0.4715574 0.1810961      2.640852  5.226166       4.173030  -3.189071      3.410701  2.122349  0.7666347 1.158785  0.5493057 0.9635640      0.9431148 
1 1 1 14 1  17  o 1.630076  0.4928869 1.250217       2.823995  2.093081       4.341744  0.6321667      3.717900  1.743780  0.7332802 1.516372  0.6588249 0.2274076      0.9857739 
1 1 1 14 1  18  o 1.240616  0.5692239 -1.334554      3.210135  0.000000       0.000000  -1.334554      3.210135  ?         ?         1.240616  0.5692239 ?              ?         
1 1 1 14 1  19  f 2.063927  0.5333985 3.696403       2.938885  9.648391       5.082095  0.7059632      3.602295  2.642635  0.8482891 1.485219  0.6468860 1.157417       1.066797  
1 1 1 14 1  20  o 3.186324  0.4251099 12.03797       2.644020  11.47060       3.849278  12.54479       3.638072  3.059262  0.6492123 3.313385  0.5489963 -0.2541232     0.8502197 
1 1 1 14 1  21  o 1.429437  0.4441248 -0.2444154     2.640200  -3.746879      3.997167  2.466290       3.516468  1.208684  0.5789511 1.650191  0.6736489 -0.4415069     0.8882495 
1 1 1 14 1  22  o 1.420566  0.3766541 2.102514       1.416303  2.748609       1.536853  -1.537953      3.648065  1.556011  0.4610317 1.285120  0.5957541 0.2708915      0.7533081 
1 1 1 14 1  23  o 1.526818  0.3709669 2.545043       1.046398  0.7916283      3.680268  2.699259       1.091444  1.487494  0.6506944 1.566142  0.3564586 -0.7864821E-01 0.7419339 
1 1 1 14 1  24  o 3.395134  0.3658935 13.26282       2.210423  13.61474       2.683959  12.52091       3.896961  3.571975  0.3756967 3.218293  0.6279841 0.3536820      0.7317869 
1 1 1 14 1  25  o 1.226922  0.3790889 0.9585298      0.9065266 -3.828903      5.154810  1.111315       0.9208784 1.397861  0.6662381 1.055982  0.3618846 0.3418784      0.7581778 
1 1 1 14 1  26  o 1.934048  0.5580169 3.705441       3.584136  5.874085       4.651191  0.5352222      5.623603  2.150789  0.8037363 1.717307  0.7742993 0.4334818      1.116034  
1 1 1 14 1  27  o 2.120915  0.3118387 5.040769       1.278621  5.054730       1.849733  5.027993       1.769425  2.119283  0.4502942 2.122547  0.4315189 -0.3263950E-02 0.6236773 
1 1 1 14 1  28  o 1.921291  0.2707207 3.936592       0.9619557 4.501235       1.656968  3.649534       1.181439  2.004816  0.4263636 1.837765  0.3337255 0.1670514      0.5414413 
1 1 1 14 1  29  o 2.102634  0.5263271 3.259754       1.840003  2.366566       1.937951  11.43168       5.861837  1.477834  0.5237013 2.727435  0.9131363 -1.249600      1.052654  
1 1 1 14 1  30  o 1.281209  0.3817721 1.102821       1.126259  0.7925095      3.712822  1.134269       1.181951  1.463997  0.6465248 1.098421  0.4062087 0.3655766      0.7635442 
1 1 1 14 1  31  o 2.213658  0.3819957 6.134511       1.223416  5.426492       3.637539  6.224815       1.299096  1.987823  0.7160911 2.439493  0.2662636 -0.4516701     0.7639914 
1 1 1 14 1  32  o 2.650812  0.3882559 10.35120       1.660746  5.722873       3.722439  11.50138       1.855663  2.000705  0.7238529 3.300920  0.2810827 -1.300214      0.7765117 
1 1 1 14 1  33  o 1.443078  0.3869655 0.2511730      1.046513  6.476529       3.399551  -0.4005291     1.099928  2.131217  0.6946481 0.7549397 0.3412230 1.376277       0.7739310 
1 1 1 14 1  34  o 1.057843  0.3326043 0.4197139      0.9535236 -0.3756670     3.040899  0.5064468      1.004168  1.222198  0.5582450 0.8934880 0.3617525 0.3287097      0.6652085 
1 1 1 14 1  35  o 2.004986  0.3284904 6.681839       1.534709  -2.236697      3.954075  8.263700       1.665261  1.228142  0.5848395 2.781830  0.2993103 -1.553688      0.6569809 
1 1 1 14 1  36  o 2.766629  0.3861357 12.50443       1.868574  4.491127       3.909261  14.87739       2.127326  1.792860  0.7180083 3.740397  0.2843717 -1.947537      0.7722715 
1 1 1 14 1  37  o 2.195904  0.4561530 5.439347       1.786101  9.932220       4.089924  4.380574       1.985431  2.530591  0.7526210 1.861217  0.5156201 0.6693741      0.9123061 
1 1 1 14 1  38  o 1.568162  0.4406656 2.832525       1.767651  3.712953       4.077065  2.628717       1.961606  1.671381  0.7071130 1.464943  0.5260571 0.2064375      0.8813313 
1 1 1 14 1  39  o 2.289718  0.3799284 6.810199       1.723698  8.002463       2.449696  5.641047       2.425835  2.532799  0.5013388 2.046638  0.5710006 0.4861610      0.7598567 
1 1 1 14 1  40  o 2.482417  0.2531264 6.734384       1.235329  7.839729       1.980285  6.030229       1.580567  2.631135  0.3763177 2.333699  0.3386399 0.2974365      0.5062529 
1 1 1 14 1  41  o 1.634804  0.3504013 3.444887       1.242288  3.258320       1.932161  3.576361       1.621986  1.579823  0.5241190 1.689784  0.4652135 -0.1099606     0.7008026 
1 1 1 14 1  42  o 1.097867  0.3207484 0.9446785      1.172155  0.2027819      1.823402  1.467184       1.530228  1.018686  0.4513111 1.177048  0.4558908 -0.1583623     0.6414967 
1 1 1 14 1  43  f 1.281146  0.3533373 1.962610       1.308003  1.837017       1.909920  2.073546       1.795013  1.262354  0.5031123 1.299938  0.4962530 -0.3758407E-01 0.7066746 
1 1 1 14 1  44  o 3.224411  0.2579167 12.21838       1.653910  13.55961       2.347048  10.89543       2.330997  3.429070  0.3422281 3.019751  0.3859585 0.4093189      0.5158333 
1 1 1 14 1  45  o 1.304330  0.3557964 2.279534       1.341277  1.632883       1.941874  2.869507       1.854822  1.192122  0.4950168 1.416538  0.5111974 -0.2244165     0.7115929 
1 1 1 14 2  -43 o 1.541298  0.4820918 4.001510       2.513932  3.398301       2.762481  6.908373       6.064259  1.460801  0.5967904 1.621796  0.7572919 -0.1609956     0.9641835 
1 1 1 14 2  -42 o 1.481022  0.4868485 0.6435200      2.802149  -2.217946      3.177793  10.64578       5.941286  1.022713  0.4963267 1.939330  0.8377026 -0.9166172     0.9736970 
1 1 1 14 2  -41 o 1.341144  0.5885045 1.817481       3.031220  1.817481       3.031220  0.000000       0.000000  1.341144  0.5885045 ?         ?         ?              ?         
1 1 1 14 2  -40 o 1.542377  0.6319640 3.252516       3.109080  3.252516       3.109080  0.000000       0.000000  1.542377  0.6319640 ?         ?         ?              ?         
1 1 1 14 2  -39 o 0.7836832 0.3938022 -6.507908      2.741676  -6.507908      2.741676  0.000000       0.000000  0.7836832 0.3938022 ?         ?         ?              ?         
1 1 1 14 2  -38 o 1.448484  0.4616328 1.464543       2.756168  0.5569404      3.540569  2.860440       4.390884  1.323010  0.6035431 1.573958  0.6986810 -0.2509477     0.9232656 
1 1 1 14 2  -37 o 1.200286  0.4056686 -1.348426      2.476253  -0.6994935     2.835332  -3.434716      5.083834  1.129837  0.5242798 1.270735  0.6191919 -0.1408973     0.8113371 
1 1 1 14 2  -36 o 2.886289  0.4211710 14.25266       2.534312  18.05805       2.992687  4.605307       4.765035  4.011850  0.3729809 1.760727  0.7552650 2.251123       0.8423420 
1 1 1 14 2  -35 o 2.292413  0.5073026 8.377582       2.643910  8.954800       3.135921  6.958704       4.916626  2.573694  0.6171932 2.011131  0.8052928 0.5625629      1.014605  
1 1 1 14 2  -34 o 1.769474  0.5136489 3.060748       2.613290  1.243832       3.032118  8.308566       5.153094  1.365867  0.5942034 2.173082  0.8380115 -0.8072149     1.027298  
1 1 1 14 2  -33 o 2.292786  0.4760067 7.901197       2.453454  9.129046       3.021953  5.526793       4.202353  2.664024  0.5833403 1.921548  0.7523586 0.7424754      0.9520134 
1 1 1 14 2  -32 o 2.201989  0.5659886 7.067988       3.170015  11.40416       5.307352  4.663101       3.952502  2.573345  0.8688395 1.830633  0.7255964 0.7427115      1.131977  
1 1 1 14 2  -31 o 1.574523  0.7341056 0.4514061      5.664492  0.000000       0.000000  0.4514061      5.664492  ?         ?         1.574523  0.7341056 ?              ?         
1 1 1 14 2  -30 o 1.525903  0.7032909 0.4907330      4.976391  0.000000       0.000000  0.4907330      4.976391  ?         ?         1.525903  0.7032909 ?              ?         
1 1 1 14 2  -29 o 2.026752  0.7375998 5.896414       3.873387  0.000000       0.000000  5.896414       3.873387  ?         ?         2.026752  0.7375998 ?              ?         
1 1 1 14 2  -28 o 2.551983  0.6808658 8.725453       3.539446  0.000000       0.000000  8.725453       3.539446  ?         ?         2.551983  0.6808658 ?              ?         
1 1 1 14 2  -27 o 1.897754  0.4688736 4.347708       2.401584  1.597689       3.492481  6.814502       3.307750  1.519537  0.6490585 2.275971  0.6768257 -0.7564336     0.9377472 
1 1 1 14 2  -26 o 1.920426  0.5188241 4.023065       2.458246  3.411373       2.815389  5.985658       5.042983  1.722582  0.6285499 2.118270  0.8256142 -0.3956877     1.037648  
1 1 1 14 2  -25 o 2.340135  0.5135830 7.507732       2.785078  8.843307       3.383851  4.703127       4.903575  2.679029  0.6402652 2.001240  0.8032002 0.6777887      1.027166  
1 1 1 14 2  -24 o 4.751063  0.9416306 31.93322       8.631263  31.93322       8.631263  0.000000       0.000000  4.751063  0.9416306 ?         ?         ?              ?         
1 1 1 14 2  -23 o 1.739398  0.5385472 1.435628       3.643013  -0.6399260     5.430205  3.134353       4.912593  1.617924  0.7416026 1.860872  0.7811260 -0.2429482     1.077094  
1 1 1 14 2  -22 o 1.839834  0.6443089 3.944483       2.926580  3.944483       2.926580  0.000000       0.000000  1.839834  0.6443089 ?         ?         ?              ?         
1 1 1 14 2  -21 o 3.070518  0.6273458 11.37881       3.722395  11.37881       3.722395  0.000000       0.000000  3.070518  0.6273458 ?         ?         ?              ?         
1 1 1 14 2  -20 o 1.888432  0.6834807 4.249559       3.319225  4.249559       3.319225  0.000000       0.000000  1.888432  0.6834807 ?         ?         ?              ?         
1 1 1 14 2  -19 o 1.188955  0.5421358 -0.8897882     2.852545  -0.8897882     2.852545  0.000000       0.000000  1.188955  0.5421358 ?         ?         ?              ?         
1 1 1 14 2  -18 o 1.595253  0.6221550 2.545711       2.865098  2.545711       2.865098  0.000000       0.000000  1.595253  0.6221550 ?         ?         ?              ?         
1 1 1 14 2  -17 o 2.027655  0.6409051 5.091932       2.909559  5.091932       2.909559  0.000000       0.000000  2.027655  0.6409051 ?         ?         ?              ?         
1 1 1 14 2  -16 o 0.9342909 0.4454756 -2.447582      2.309541  -2.447582      2.309541  0.000000       0.000000  0.9342909 0.4454756 ?         ?         ?              ?         
1 1 1 14 2  -15 o 1.582512  0.5815050 2.651178       2.415765  2.651178       2.415765  0.000000       0.000000  1.582512  0.5815050 ?         ?         ?              ?         
1 1 1 14 2  -14 o 1.568394  0.5906406 2.477410       2.521260  2.477410       2.521260  0.000000       0.000000  1.568394  0.5906406 ?         ?         ?              ?         
1 1 1 14 2  -13 o 3.299738  0.4366337 11.75471       2.881554  11.75471       2.881554  0.000000       0.000000  3.299738  0.4366337 ?         ?         ?              ?         
1 1 1 14 2  -12 o 2.022078  0.5765672 4.773262       2.445563  4.773262       2.445563  0.000000       0.000000  2.022078  0.5765672 ?         ?         ?              ?         
1 1 1 14 2  -11 o 2.844208  0.4574645 8.726933       2.602248  8.726933       2.602248  0.000000       0.000000  2.844208  0.4574645 ?         ?         ?              ?         
1 1 1 14 2  -10 o 1.587139  0.3808328 2.695382       1.446129  2.399188       2.140955  2.943908       1.961127  1.536808  0.5498213 1.637469  0.5270968 -0.1006603     0.7616656 
1 1 1 14 2  -9  o 2.058288  0.3412395 4.871816       1.494819  2.346977       2.211424  6.996024       2.028401  1.538303  0.5577114 2.578273  0.3933643 -1.039970      0.6824789 
1 1 1 14 2  -8  o 3.991535  0.2538647 16.53657       2.021649  17.79358       2.988273  15.47570       2.745250  4.129467  0.3618231 3.853602  0.3561926 0.2758646      0.5077294 
1 1 1 14 2  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 2  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 2  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 2  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 2  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 2  -2  o 2.117838  0.4744012 4.958305       1.959518  4.958305       1.959518  0.000000       0.000000  2.117838  0.4744012 ?         ?         ?              ?         
1 1 1 14 2  -1  o 1.514163  0.4974293 2.418676       1.741958  2.418676       1.741958  0.000000       0.000000  1.514163  0.4974293 ?         ?         ?              ?         
1 1 1 14 2  0   o 0.6761131 0.3217340 -1.441749      1.192147  -1.441749      1.192147  0.000000       0.000000  0.6761131 0.3217340 ?         ?         ?              ?         
1 1 1 14 2  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 2  2   o 1.108562  0.5393634 -5.728899      3.817074  0.000000       0.000000  -5.728899      3.817074  ?         ?         1.108562  0.5393634 ?              ?         
1 1 1 14 2  3   o 2.355574  0.8575463 6.592884       5.236185  0.000000       0.000000  6.592884       5.236185  ?         ?         2.355574  0.8575463 ?              ?         
1 1 1 14 2  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 2  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 2  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 2  7   f 1.979351  0.8134777 3.327098       5.171118  3.327098       5.171118  0.000000       0.000000  1.979351  0.8134777 ?         ?         ?              ?         
1 1 1 14 2  8   o 2.817821  0.8086861 10.02396       4.795805  10.02396       4.795805  0.000000       0.000000  2.817821  0.8086861 ?         ?         ?              ?         
1 1 1 14 2  9   o 3.160784  0.6406873 11.65057       3.911480  11.65057       3.911480  0.000000       0.000000  3.160784  0.6406873 ?         ?         ?              ?         
1 1 1 14 2  10  f 1.945251  0.5872216 -0.2474571     3.831248  8.731855       7.211031  -3.779092      4.522346  2.558020  0.9899604 1.332482  0.6318979 1.225538       1.174443  
1 1 1 14 2  11  o 1.765913  0.4864968 2.986590       2.493336  2.248505       3.560619  3.696739       3.492586  1.672774  0.6797954 1.859053  0.6961284 -0.1862781     0.9729936 
1 1 1 14 2  12  o 1.862470  0.4418114 2.673976       2.477419  -2.637743      3.556247  7.682393       3.453223  1.215712  0.5715853 2.509228  0.6738541 -1.293515      0.8836227 
1 1 1 14 2  13  o 2.800536  0.5509026 9.555207       3.772249  17.86140       5.590743  2.613346       5.111007  3.752264  0.7707725 1.848807  0.7873275 1.903457       1.101805  
1 1 1 14 2  14  o 2.315568  0.7178401 6.814729       3.668878  0.000000       0.000000  6.814729       3.668878  ?         ?         2.315568  0.7178401 ?              ?         
1 1 1 14 2  15  o 2.183852  0.5431368 6.115948       2.884434  6.377092       4.763633  5.964775       3.624404  2.202682  0.8153085 2.165023  0.7178178 0.3765845E-01  1.086274  
1 1 1 14 2  16  o 1.619971  0.6424584 2.521136       3.100257  0.000000       0.000000  2.521136       3.100257  ?         ?         1.619971  0.6424584 ?              ?         
1 1 1 14 2  17  o 2.353384  0.5379273 7.596075       2.958887  5.902156       4.781621  8.647204       3.766665  2.123191  0.8100870 2.583577  0.7079706 -0.4603868     1.075855  
1 1 1 14 2  18  o 1.510395  0.6879542 -0.3606286     4.577597  0.000000       0.000000  -0.3606286     4.577597  ?         ?         1.510395  0.6879542 ?              ?         
1 1 1 14 2  19  o 1.509487  0.4702796 -1.031501      2.820612  -4.135098      3.575629  4.081436       4.589391  1.108782  0.5352949 1.910193  0.7733763 -0.8014116     0.9405592 
1 1 1 14 2  20  o 1.769095  0.5231582 2.739614       2.967858  3.219787       5.129250  2.497946       3.638858  1.867445  0.7917628 1.670745  0.6840246 0.1966999      1.046316  
1 1 1 14 2  21  o 1.690145  0.5133905 1.670662       2.960519  3.263849       5.119826  0.8703523      3.628699  1.881443  0.7939924 1.498847  0.6510416 0.3825961      1.026781  
1 1 1 14 2  22  o 2.543999  0.4963258 9.186791       3.142402  1.778852       5.432565  12.91175       3.852274  1.788159  0.7861763 3.299839  0.6060396 -1.511680      0.9926516 
1 1 1 14 2  23  o 2.369875  0.2909157 5.830911       1.378868  0.000000       0.000000  5.830911       1.378868  ?         ?         2.369875  0.2909157 ?              ?         
1 1 1 14 2  24  o 4.544559  0.1877414 21.48918       1.510235  20.93796       2.885571  21.69713       1.772363  4.470014  0.3227698 4.619103  0.1918515 -0.1490893     0.3754828 
1 1 1 14 2  25  o 1.940369  0.3867311 5.208649       1.387814  -0.7429235     4.985733  5.708524       1.444921  1.544579  0.7089480 2.336159  0.3092515 -0.7915794     0.7734621 
1 1 1 14 2  26  o 1.139976  0.2966695 1.283460       0.8340476 -0.1456371     2.004514  1.582677       0.9172153 1.074467  0.4747474 1.205485  0.3559017 -0.1310180     0.5933389 
1 1 1 14 2  27  o 2.537881  0.2621389 6.719360       1.305765  8.248302       2.109145  5.769148       1.662729  2.758212  0.3823392 2.317551  0.3587254 0.4406605      0.5242777 
1 1 1 14 2  28  o 1.763532  0.2972033 2.991950       1.169104  6.414285       1.916744  0.9644448      1.475311  2.414896  0.3968584 1.112168  0.4425184 1.302728       0.5944065 
1 1 1 14 2  29  o 0.9380176 0.2931667 0.7765154E-01  0.8641332 0.1245435      2.018549  0.6712949E-01  0.9561818 1.090423  0.4793217 0.7856120 0.3376946 0.3048112      0.5863335 
1 1 1 14 2  30  o 1.753913  0.3143003 3.417281       1.013634  4.187510       1.947470  3.131089       1.187106  1.844326  0.5105693 1.663499  0.3666846 0.1808271      0.6286006 
1 1 1 14 2  31  o 1.758386  0.3147078 3.393111       1.035563  4.491991       1.910384  2.935855       1.232325  1.918707  0.4946691 1.598066  0.3891871 0.3206403      0.6294157 
1 1 1 14 2  32  o 4.655067  0.2996204 27.23263       1.943713  19.98435       4.530305  28.86793       2.151833  4.018413  0.5636933 5.291722  0.2033207 -1.273309      0.5992408 
1 1 1 14 2  33  o 3.578156  0.2214799 13.76026       1.580788  13.87137       2.323061  13.66444       2.157277  3.582651  0.3242097 3.573661  0.3018301 0.8989811E-02  0.4429598 
1 1 1 14 2  34  o 1.078501  0.3486789 0.3601189      1.056667  -2.036781      3.971211  0.5427485      1.096184  1.233418  0.5870085 0.9235848 0.3764689 0.3098330      0.6973578 
1 1 1 14 2  35  o 1.811418  0.5065931 4.680292       2.767811  3.077558       3.803564  6.484231       4.035255  1.607970  0.6817837 2.014865  0.7494780 -0.4068950     1.013186  
1 1 1 14 2  36  o 1.391200  0.4044854 1.192265       1.175628  4.663202       3.672864  0.7960598      1.240913  1.775760  0.7008464 1.006639  0.4040397 0.7691206      0.8089708 
1 1 1 14 2  37  o 1.879656  0.5144652 5.628644       2.743178  5.113827       3.699718  6.257248       4.088186  1.817832  0.7075354 1.941481  0.7470551 -0.1236485     1.028930  
1 1 1 14 2  38  o 1.039746  0.3122672 0.4726245      1.172846  -0.4260892     1.732446  1.233012       1.593554  0.9295898 0.4233377 1.149902  0.4591607 -0.2203125     0.6245345 
1 1 1 14 2  39  o 2.661529  0.4263864 8.525600       1.980952  12.95156       4.026034  7.111802       2.275451  2.946470  0.6945416 2.376588  0.4948065 0.5698822      0.8527728 
1 1 1 14 2  40  o 1.871717  0.3109708 5.084298       1.221766  2.026591       2.280028  6.315949       1.447059  1.340123  0.5442216 2.403312  0.3010552 -1.063189      0.6219416 
1 1 1 14 2  41  o 1.293542  0.3972009 1.573481       1.587786  1.792108       3.883649  1.529603       1.739836  1.391775  0.6338251 1.195309  0.4788943 0.1964657      0.7944017 
1 1 1 14 2  42  o 1.070680  0.3254531 0.5011998      1.366168  -1.264413      2.041463  1.933249       1.838538  0.8880029 0.4221126 1.253357  0.4954793 -0.3653542     0.6509061 
1 1 1 14 2  43  o 1.147174  0.3565558 1.064160       1.550738  1.612059       2.441718  0.6937606      2.007612  1.225132  0.5331018 1.069216  0.4736354 0.1559162      0.7131115 
1 1 1 14 3  -41 o 1.386740  0.4294241 2.794303       2.204358  2.721290       2.678310  2.947614       3.881031  1.369602  0.5759309 1.403877  0.6371216 -0.3427446E-01 0.8588482 
1 1 1 14 3  -40 f 1.036728  0.3511097 -1.150793      1.987974  -0.9382328     2.438581  -1.571947      3.432544  0.9865652 0.4667333 1.086890  0.5246638 -0.1003246     0.7022194 
1 1 1 14 3  -39 o 2.632724  0.4180693 10.09912       2.153638  11.18922       2.929771  8.817617       3.176587  2.892489  0.5258136 2.372960  0.6501138 0.5195291      0.8361387 
1 1 1 14 3  -38 o 1.127828  0.3647992 -0.5683753     1.952734  -2.967622      2.881554  1.469123       2.655449  0.9635327 0.4687607 1.292124  0.5590860 -0.3285916     0.7295983 
1 1 1 14 3  -37 o 1.576333  0.4552292 3.413493       2.305320  4.017769       2.944934  2.457182       3.704738  1.664340  0.6355696 1.488326  0.6519094 0.1760142      0.9104584 
1 1 1 14 3  -36 o 1.952596  0.5459221 4.545414       2.343510  3.267692       2.526572  12.41652       6.270920  1.566324  0.5909519 2.338868  0.9180956 -0.7725444     1.091844  
1 1 1 14 3  -35 o 1.474421  0.4544609 1.654645       2.352875  0.3407308      2.842693  4.512872       4.192710  1.220737  0.5504491 1.728105  0.7232875 -0.5073676     0.9089218 
1 1 1 14 3  -34 f 1.593256  0.3956183 2.929852       1.790474  0.3241657      2.530593  5.541807       2.533635  1.177448  0.5260327 2.009064  0.5910540 -0.8316166     0.7912365 
1 1 1 14 3  -33 o 1.461298  0.4027176 2.339562       1.818108  0.5457788      2.705599  3.816461       2.455014  1.234052  0.5480907 1.688544  0.5901885 -0.4544916     0.8054352 
1 1 1 14 3  -32 o 2.037247  0.4433806 5.560810       1.951615  4.629002       2.495635  7.027739       3.131282  1.853025  0.5944073 2.221469  0.6580468 -0.3684441     0.8867612 
1 1 1 14 3  -31 o 1.468620  0.4183647 2.326954       1.894992  1.939564       2.690237  2.708459       2.669728  1.414443  0.5846009 1.522798  0.5986300 -0.1083554     0.8367294 
1 1 1 14 3  -30 o 1.458477  0.4733552 0.5438902      2.297303  3.468735       5.848883  0.1035437E-01  2.498062  1.755789  0.7908380 1.161165  0.5204189 0.5946244      0.9467104 
1 1 1 14 3  -29 o 2.892541  0.4905511 9.168060       2.232995  16.81188       5.544051  7.687913       2.439632  3.265356  0.8431008 2.519727  0.5017393 0.7456288      0.9811021 
1 1 1 14 3  -28 o 3.016427  0.5117955 11.97719       2.302147  14.63526       6.339652  11.57344       2.470813  2.800388  0.9495639 3.232465  0.3821871 -0.4320772     1.023591  
1 1 1 14 3  -27 o 1.551778  0.5911971 2.824868       2.544332  0.000000       0.000000  2.824868       2.544332  ?         ?         1.551778  0.5911971 ?              ?         
1 1 1 14 3  -26 o 1.605762  0.4354722 3.061671       1.952197  2.684527       3.127926  3.302314       2.498558  1.572716  0.6378665 1.638808  0.5930182 -0.6609190E-01 0.8709445 
1 1 1 14 3  -25 o 3.675783  0.3281480 15.55392       2.346869  14.68848       3.680229  16.14706       3.046743  3.528719  0.5214682 3.822846  0.3984915 -0.2941272     0.6562960 
1 1 1 14 3  -24 o 1.426723  0.4138941 1.630222       1.838852  2.383081       2.998114  1.176226       2.328185  1.550991  0.6260851 1.302454  0.5415262 0.2485367      0.8277881 
1 1 1 14 3  -23 f 2.940776  0.3945455 10.20423       2.265857  8.655630       3.104174  11.97035       3.315019  2.651111  0.5995019 3.230442  0.5130907 -0.5793304     0.7890910 
1 1 1 14 3  -22 o 1.598880  0.4201950 2.452033       1.951691  4.373138       2.680245  0.2835858      2.847562  1.895848  0.6167402 1.301911  0.5708650 0.5939369      0.8403900 
1 1 1 14 3  -21 o 1.660272  0.4124876 2.755276       1.905268  5.005774       2.617839  0.2205845      2.778218  2.031979  0.6016288 1.288566  0.5644705 0.7434133      0.8249753 
1 1 1 14 3  -20 o 1.587008  0.4242074 2.299326       1.942294  3.993344       2.763346  0.6452367      2.730585  1.841495  0.6269034 1.332522  0.5716642 0.5089729      0.8484149 
1 1 1 14 3  -19 o 4.399367  0.2922167 20.86949       2.567771  19.78876       3.639627  21.94046       3.623181  4.276325  0.4255556 4.522410  0.4005807 -0.2460852     0.5844334 
1 1 1 14 3  -18 f 1.171464  0.3661000 -0.4894113     1.738377  -1.843625      2.435627  0.9167465      2.481899  1.018206  0.4768965 1.324722  0.5555958 -0.3065156     0.7322000 
1 1 1 14 3  -17 o 2.188437  0.6087343 5.791815       2.761377  0.000000       0.000000  5.791815       2.761377  ?         ?         2.188437  0.6087343 ?              ?         
1 1 1 14 3  -16 o 3.389518  0.3221836 12.59305       2.174150  11.17169       3.036423  14.08843       3.114488  3.178494  0.4776511 3.600542  0.4325026 -0.4220479     0.6443672 
1 1 1 14 3  -15 o 1.761492  0.4177082 3.583328       1.773746  4.508288       2.478688  2.612560       2.539322  1.939378  0.5879861 1.583607  0.5934585 0.3557713      0.8354164 
1 1 1 14 3  -14 o 1.000918  0.3196729 -1.226317      1.430562  0.5654231      2.074490  -2.850954      1.975386  1.189627  0.5039065 0.8122091 0.3934989 0.3774181      0.6393459 
1 1 1 14 3  -13 o 1.716157  0.4072832 3.367669       1.724584  2.010154       2.499785  4.600594       2.382313  1.475653  0.5795293 1.956662  0.5724196 -0.4810096     0.8145664 
1 1 1 14 3  -12 o 6.708574  0.3424613 47.65694       4.594854  47.65694       4.594854  0.000000       0.000000  6.708574  0.3424613 ?         ?         ?              ?         
1 1 1 14 3  -11 o 3.042332  0.4723436 10.29116       2.874052  10.29116       2.874052  0.000000       0.000000  3.042332  0.4723436 ?         ?         ?              ?         
1 1 1 14 3  -10 o 1.042419  0.4793719 -1.119627      2.294381  -1.119627      2.294381  0.000000       0.000000  1.042419  0.4793719 ?         ?         ?              ?         
1 1 1 14 3  -9  o 2.257695  0.4008680 5.663517       1.816849  8.729553       2.963763  3.817648       2.299616  2.716941  0.5638877 1.798448  0.5699221 0.9184932      0.8017359 
1 1 1 14 3  -8  o 3.905826  0.2806244 16.31660       2.184691  17.56255       3.258144  15.29877       2.944803  4.035781  0.4036571 3.775870  0.3899503 0.2599111      0.5612489 
1 1 1 14 3  -7  o 1.134780  0.5012130 -0.1494385     2.232232  -0.1494385     2.232232  0.000000       0.000000  1.134780  0.5012130 ?         ?         ?              ?         
1 1 1 14 3  -6  f 1.755864  0.3766115 3.495593       1.525342  1.961255       2.158766  5.025373       2.155556  1.433854  0.5449719 2.077874  0.5199524 -0.6440201     0.7532230 
1 1 1 14 3  -5  o 3.032769  0.4368949 9.995406       2.650003  0.000000       0.000000  9.995406       2.650003  ?         ?         3.032769  0.4368949 ?              ?         
1 1 1 14 3  -4  o 4.719584  0.3676554 23.61462       3.470362  0.000000       0.000000  23.61462       3.470362  ?         ?         4.719584  0.3676554 ?              ?         
1 1 1 14 3  -3  o 3.009448  0.4691458 9.932349       2.823740  0.000000       0.000000  9.932349       2.823740  ?         ?         3.009448  0.4691458 ?              ?         
1 1 1 14 3  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 3  -1  o 1.681629  0.4028546 3.098832       1.609365  3.828803       2.444542  2.540411       2.138089  1.816125  0.5888928 1.547132  0.5498840 0.2689929      0.8057091 
1 1 1 14 3  0   o 2.136164  0.3461488 5.268401       1.421356  4.823589       2.294128  5.545521       1.810767  2.030102  0.5509512 2.242226  0.4192002 -0.2121236     0.6922976 
1 1 1 14 3  1   o 1.237219  0.3202950 1.294004       1.124812  -0.1255340E-02 1.701086  2.300313       1.499385  1.025123  0.4455153 1.449314  0.4602951 -0.4241912     0.6405900 
1 1 1 14 3  2   o 1.618421  0.4524831 2.943718       1.521648  0.000000       0.000000  2.943718       1.521648  ?         ?         1.618421  0.4524831 ?              ?         
1 1 1 14 3  3   o 4.929374  0.2740523 25.10032       2.701812  0.000000       0.000000  25.10032       2.701812  ?         ?         4.929374  0.2740523 ?              ?         
1 1 1 14 3  4   o 2.019009  0.4611601 2.841380       1.385289  9.193646       4.606919  2.209919       1.452512  2.616163  0.8032963 1.421854  0.4531992 1.194309       0.9223201 
1 1 1 14 3  5   o 1.932621  0.4477731 4.031964       1.487239  4.410115       4.688226  3.989651       1.568240  1.976428  0.7880762 1.888815  0.4253692 0.8761382E-01  0.8955463 
1 1 1 14 3  6   o 2.351922  0.4227071 2.380989       1.610689  15.91395       4.852316  0.7052015      1.707505  3.569355  0.7047300 1.134489  0.4669914 2.434866       0.8454143 
1 1 1 14 3  7   o 1.454482  0.4196278 1.449498       1.028686  2.328274       4.577807  1.402765       1.055685  1.746341  0.7444443 1.162624  0.3874957 0.5837171      0.8392557 
1 1 1 14 3  8   o 2.096633  0.4044187 6.080132       1.497036  1.354692       4.920149  6.562236       1.571547  1.690150  0.7454351 2.503117  0.3139181 -0.8129666     0.8088374 
1 1 1 14 3  9   o 1.521070  0.3429450 2.784213       0.9601371 -0.3164254     3.501698  3.036272       0.9984007 1.361348  0.6126621 1.680792  0.3083669 -0.3194443     0.6858900 
1 1 1 14 3  10  o 1.399246  0.3525244 1.759404       0.3531038 -2.420166      5.245775  1.778427       0.3539064 1.470746  0.6923381 1.327746  0.1332734 0.1430000      0.7050488 
1 1 1 14 3  11  o 2.489727  0.5159529 7.231036       1.715779  8.671591       7.388865  7.148931       1.763998  2.379667  0.9745429 2.599787  0.3392580 -0.2201209     1.031906  
1 1 1 14 3  12  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 3  13  o 2.091522  0.4755169 4.155848       1.322599  7.364646       5.602112  3.966438       1.361075  2.283135  0.8754701 1.899910  0.3715066 0.3832250      0.9510337 
1 1 1 14 3  14  o 1.628941  0.5284743 -0.5930755     3.945283  -2.467531      5.542724  1.331930       5.616964  1.507785  0.7103481 1.750096  0.7826532 -0.2423117     1.056949  
1 1 1 14 3  15  o 5.148668  0.6122655 31.24829       6.304704  0.000000       0.000000  31.24829       6.304704  ?         ?         5.148668  0.6122655 ?              ?         
1 1 1 14 3  16  o 4.456999  0.6805903 24.13175       6.066782  0.000000       0.000000  24.13175       6.066782  ?         ?         4.456999  0.6805903 ?              ?         
1 1 1 14 3  17  o 1.707221  0.7565491 1.130122       5.127149  0.000000       0.000000  1.130122       5.127149  ?         ?         1.707221  0.7565491 ?              ?         
1 1 1 14 3  18  o 2.237138  0.6158925 6.346878       3.941626  4.903275       5.202121  8.292835       6.039808  2.054086  0.8262729 2.420189  0.9135466 -0.3661027     1.231785  
1 1 1 14 3  19  o 1.583293  0.4747173 0.7589808      2.946873  -5.449840      5.131124  3.814784       3.599736  1.318527  0.6376818 1.848059  0.7034117 -0.5295315     0.9494346 
1 1 1 14 3  20  o 1.899185  0.4594257 4.417067       1.903863  1.659048       5.184585  4.846948       2.046866  1.750117  0.7687706 2.048253  0.5032692 -0.2981361     0.9188515 
1 1 1 14 3  21  o 1.453879  0.4448842 1.055863       1.443130  2.266591       5.023615  0.9469627      1.506635  1.775539  0.7686187 1.132220  0.4482333 0.6433191      0.8897684 
1 1 1 14 3  22  o 1.531778  0.4588728 0.5416555      2.642178  3.978702       3.778168  -2.748200      3.696383  1.853308  0.7167568 1.210247  0.5731637 0.6430619      0.9177456 
1 1 1 14 3  23  o 1.744216  0.4956811 3.201465       2.697118  1.855693       3.873482  4.468023       3.757753  1.593831  0.6822391 1.894600  0.7192698 -0.3007692     0.9913623 
1 1 1 14 3  24  o 2.936640  0.4232930 11.53843       2.194852  8.503587       4.077752  12.77629       2.604284  2.447211  0.7564757 3.426068  0.3800689 -0.9788575     0.8465860 
1 1 1 14 3  25  o 1.370032  0.3716315 1.806494       1.481001  2.749950       2.051920  0.7805514      2.139742  1.533905  0.5393724 1.206158  0.5113875 0.3277466      0.7432629 
1 1 1 14 3  26  o 1.302569  0.4420834 -0.6408839     1.686250  -0.8557214     1.756651  1.879422       6.016684  0.9074708 0.4181053 1.697667  0.7790629 -0.7901960     0.8841668 
1 1 1 14 3  27  o 1.354129  0.3751258 1.454626       1.765720  -3.297430      3.321779  3.326149       2.084623  1.069411  0.5162016 1.638847  0.5444386 -0.5694358     0.7502517 
1 1 1 14 3  28  o 2.058180  0.5508930 6.820983       3.392633  8.428057       4.037246  2.958834       6.258667  2.360413  0.7559052 1.755947  0.8015859 0.6044658      1.101786  
1 1 1 14 3  29  o 1.750490  0.4745899 3.283933       2.716717  -1.128217      3.964611  7.189631       3.730137  1.300462  0.6088879 2.200519  0.7281469 -0.9000577     0.9491798 
1 1 1 14 3  30  o 0.6894224 0.2412524 -3.182538      1.148018  -2.471607      1.847394  -3.629795      1.465293  0.7846203 0.3802310 0.5942244 0.2970442 0.1903960      0.4825048 
1 1 1 14 3  31  o 1.590622  0.4331235 3.257323       2.026279  4.199799       2.140882  -4.845429      6.277315  1.809583  0.5459648 1.371660  0.6725371 0.4379230      0.8662469 
1 1 1 14 3  32  o 2.189414  0.5646952 6.256865       2.488862  6.256865       2.488862  0.000000       0.000000  2.189414  0.5646952 ?         ?         ?              ?         
1 1 1 14 3  33  o 1.990770  0.5289146 6.381242       2.897391  7.612421       4.092478  5.143964       4.102600  2.151858  0.7611990 1.829682  0.7345603 0.3221767      1.057829  
1 1 1 14 3  34  o 1.249699  0.3956610 0.5014915      1.637076  2.006738       3.708622  0.1372023      1.824449  1.474899  0.6489820 1.024500  0.4527833 0.4503989      0.7913219 
1 1 1 14 3  35  o 1.156445  0.3872639 -1.555586      1.662346  2.599477       4.040977  -2.401965      1.823812  1.539622  0.6774502 0.7732673 0.3754390 0.7663544      0.7745278 
1 1 1 14 3  36  o 2.085468  0.4269999 6.691822       1.952971  4.507915       3.934949  7.405602       2.249597  1.721478  0.7088034 2.449458  0.4763544 -0.7279798     0.8539999 
1 1 1 14 3  37  o 1.615181  0.3854759 3.490065       1.471855  3.606142       2.201421  3.396231       1.979290  1.629076  0.5594682 1.601286  0.5304358 0.2778947E-01  0.7709519 
1 1 1 14 3  38  o 1.098861  0.3335814 0.2627817      1.425322  -1.513055      2.026984  1.999651       2.004621  0.8847046 0.4205647 1.313017  0.5179107 -0.4283124     0.6671628 
1 1 1 14 3  39  o 2.740412  0.3286363 9.410247       1.673977  15.48057       2.530159  4.684522       2.232421  3.683820  0.3434151 1.797003  0.5604224 1.886817       0.6572725 
1 1 1 14 3  40  o 0.8899076 0.2961759 -0.9725112     1.370412  -1.693484      2.008325  -0.3442999     1.874681  0.8444199 0.4060182 0.9353952 0.4313119 -0.9097534E-01 0.5923519 
1 1 1 14 3  41  o 1.363940  0.4367980 1.553108       2.681814  -1.876372      3.634078  5.654141       3.973990  1.080598  0.5258776 1.647282  0.6975836 -0.5666845     0.8735961 
1 1 1 14 4  -39 o 1.333829  0.4059373 2.433342       1.958600  2.119283       2.716220  2.773506       2.826848  1.294279  0.5627282 1.373380  0.5852157 -0.7910144E-01 0.8118747 
1 1 1 14 4  -38 o 1.193290  0.3691095 0.8254204      1.805805  -1.456370      2.571561  3.045225       2.536391  0.9649253 0.4627672 1.421655  0.5751641 -0.4567298     0.7382190 
1 1 1 14 4  -37 o 1.116277  0.3680068 -0.1712327     1.955564  -0.7074193     2.508186  0.6600187      3.122971  1.021621  0.4802327 1.210933  0.5577566 -0.1893120     0.7360135 
1 1 1 14 4  -36 o 2.539474  0.5743987 14.10851       3.641839  14.78610       4.283175  12.34035       6.919004  3.022801  0.7189593 2.056147  0.8960094 0.9666536      1.148797  
1 1 1 14 4  -35 o 1.378556  0.4175098 1.944953       2.144913  3.027508       2.534690  -0.7855573     4.025517  1.501937  0.5853426 1.255175  0.5955097 0.2467620      0.8350196 
1 1 1 14 4  -34 o 1.488662  0.4343576 2.740269       2.172614  3.641486       2.579332  0.5392236      4.030948  1.619254  0.5998226 1.358069  0.6283939 0.2611848      0.8687152 
1 1 1 14 4  -33 o 3.319463  0.3386580 13.38293       2.220113  13.26836       2.930748  13.53721       3.400873  3.352223  0.4371350 3.286703  0.5173684 0.6552005E-01  0.6773160 
1 1 1 14 4  -32 o 1.608878  0.4350760 3.214843       1.989973  5.180539       3.054773  1.765725       2.622845  1.864412  0.6578500 1.353344  0.5695593 0.5110676      0.8701519 
1 1 1 14 4  -31 o 1.356672  0.3963572 1.408784       1.817794  3.455113       2.735793  -0.2088078     2.432372  1.607990  0.6129358 1.105354  0.5026987 0.5026362      0.7927145 
1 1 1 14 4  -30 o 1.953416  0.4326949 5.315082       1.877204  5.215086       2.832174  5.393434       2.507003  1.914505  0.6345247 1.992327  0.5884537 -0.7782209E-01 0.8653897 
1 1 1 14 4  -29 o 1.820620  0.4823118 5.046938       2.489110  0.4877646      6.326517  5.881933       2.707468  1.571731  0.7459462 2.069509  0.6116070 -0.4977778     0.9646236 
1 1 1 14 4  -28 o 1.328093  0.4503522 -0.9854360     2.250434  1.935861       6.089492  -1.447521      2.421888  1.651507  0.7670351 1.004679  0.4721500 0.6468287      0.9007044 
1 1 1 14 4  -27 o 1.413379  0.4533661 1.109490       2.207299  -1.204015      6.209072  1.444159       2.361562  1.513993  0.7242362 1.312764  0.5455685 0.2012289      0.9067321 
1 1 1 14 4  -26 o 1.339818  0.4658230 -2.239336      2.107440  4.072785       6.804077  -2.909138      2.216435  1.826192  0.8344800 0.8534439 0.4142551 0.9727480      0.9316460 
1 1 1 14 4  -25 o 1.387119  0.4085531 1.573765       1.841483  2.419400       2.939632  1.027595       2.362464  1.511987  0.6164279 1.262251  0.5363573 0.2497362      0.8171062 
1 1 1 14 4  -24 o 4.460791  0.2853235 22.29753       2.542250  22.66880       3.532011  21.89841       3.662085  4.513619  0.3912616 4.407963  0.4153942 0.1056561      0.5706470 
1 1 1 14 4  -23 o 1.451540  0.4087608 2.153654       1.816834  1.269726       2.675897  2.909637       2.474669  1.340489  0.5702440 1.562592  0.5858015 -0.2221031     0.8175216 
1 1 1 14 4  -22 o 2.153718  0.4352691 5.984304       2.168405  9.398410       3.162121  2.953723       2.979222  2.708566  0.5995701 1.598870  0.6311516 1.109696       0.8705382 
1 1 1 14 4  -21 o 3.450996  0.3922803 14.51643       2.566623  14.01276       4.033047  14.85927       3.327396  3.299063  0.6342796 3.602930  0.4617626 -0.3038664     0.7845606 
1 1 1 14 4  -20 o 1.699225  0.4032481 3.082902       2.108098  -2.376138      3.463754  6.294708       2.656828  1.165760  0.5528873 2.232690  0.5871558 -1.066929      0.8064963 
1 1 1 14 4  -19 f 1.292156  0.3900808 0.5091637      1.908612  -1.921791      3.036131  2.097508       2.454169  1.124125  0.5283992 1.460188  0.5739743 -0.3360635     0.7801617 
1 1 1 14 4  -18 o 1.871508  0.4578398 4.348001       2.082951  4.407147       3.062877  4.297111       2.841084  1.880123  0.6591009 1.862893  0.6356532 0.1722932E-01  0.9156796 
1 1 1 14 4  -17 o 2.104676  0.4547378 5.219626       2.130708  3.433066       2.760599  7.852171       3.351061  1.723842  0.6234088 2.485511  0.6621990 -0.7616693     0.9094757 
1 1 1 14 4  -16 o 3.038734  0.3880332 10.42088       2.281351  8.400731       2.977903  13.29093       3.549472  2.651632  0.5778486 3.425837  0.5180445 -0.7742043     0.7760665 
1 1 1 14 4  -15 o 3.100944  0.4393682 11.61000       2.620871  11.76532       3.558850  11.42594       3.874133  3.153715  0.5857962 3.048173  0.6549967 0.1055424      0.8787365 
1 1 1 14 4  -14 o 2.068402  0.5069473 5.305461       2.529279  5.465000       3.994979  5.198732       3.267556  2.086137  0.7505614 2.050667  0.6816449 0.3547025E-01  1.013895  
1 1 1 14 4  -13 o 3.665527  0.4174164 14.50218       3.060102  0.000000       0.000000  14.50218       3.060102  ?         ?         3.665527  0.4174164 ?              ?         
1 1 1 14 4  -12 o 3.250914  0.3730746 12.33756       2.202021  10.81444       3.682622  13.18521       2.747258  2.990022  0.6354079 3.511805  0.3911462 -0.5217831     0.7461491 
1 1 1 14 4  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 4  -10 o 1.279760  0.5437266 0.6562272      2.427250  0.6562272      2.427250  0.000000       0.000000  1.279760  0.5437266 ?         ?         ?              ?         
1 1 1 14 4  -9  o 1.682154  0.6317064 3.007538       2.880112  3.007538       2.880112  0.000000       0.000000  1.682154  0.6317064 ?         ?         ?              ?         
1 1 1 14 4  -8  o 4.520563  0.4037024 21.96380       3.649924  21.96380       3.649924  0.000000       0.000000  4.520563  0.4037024 ?         ?         ?              ?         
1 1 1 14 4  -7  o 2.665496  0.3724558 8.084019       1.904401  9.505191       2.902576  7.009821       2.523495  2.874644  0.5241721 2.456349  0.5292797 0.4182951      0.7449117 
1 1 1 14 4  -6  o 1.362072  0.3506240 1.505812       1.488761  -1.925104      2.561404  3.256191       1.829528  1.039785  0.4876570 1.684360  0.5039240 -0.6445749     0.7012480 
1 1 1 14 4  -5  o 5.265131  0.2417782 29.32391       2.539424  27.60468       3.639036  30.95576       3.545371  5.102221  0.3566129 5.428041  0.3265792 -0.3258190     0.4835563 
1 1 1 14 4  -4  f 3.361511  0.3844045 12.10013       2.584360  0.000000       0.000000  12.10013       2.584360  ?         ?         3.361511  0.3844045 ?              ?         
1 1 1 14 4  -3  o 1.312453  0.5077644 1.515736       1.896625  0.000000       0.000000  1.515736       1.896625  ?         ?         1.312453  0.5077644 ?              ?         
1 1 1 14 4  -2  o 1.214542  0.4859139 1.083274       1.788448  0.000000       0.000000  1.083274       1.788448  ?         ?         1.214542  0.4859139 ?              ?         
1 1 1 14 4  -1  o 1.076747  0.4314664 0.7785437      1.412550  0.000000       0.000000  0.7785437      1.412550  ?         ?         1.076747  0.4314664 ?              ?         
1 1 1 14 4  0   o 1.802124  0.4755867 3.402245       1.872145  3.308484       2.031163  3.931690       4.826632  1.691124  0.5355937 1.913124  0.7860471 -0.2219999     0.9511733 
1 1 1 14 4  1   o 1.465123  0.5053834 2.326906       1.797323  0.000000       0.000000  2.326906       1.797323  ?         ?         1.465123  0.5053834 ?              ?         
1 1 1 14 4  2   o 1.338628  0.6001446 -0.2464674     3.324846  0.000000       0.000000  -0.2464674     3.324846  ?         ?         1.338628  0.6001446 ?              ?         
1 1 1 14 4  3   o 1.969110  0.7823700 4.529150       4.605481  4.529150       4.605481  0.000000       0.000000  1.969110  0.7823700 ?         ?         ?              ?         
1 1 1 14 4  4   o 3.886503  0.4078451 18.04650       2.226548  16.59266       5.275372  18.36161       2.456025  3.573154  0.7614829 4.199852  0.2923942 -0.6266983     0.8156902 
1 1 1 14 4  5   o 2.184924  0.8149283 6.281436       4.777134  6.281436       4.777134  0.000000       0.000000  2.184924  0.8149283 ?         ?         ?              ?         
1 1 1 14 4  6   o 1.591763  0.4742362 1.099461       1.663177  4.990766       5.158820  0.6480894      1.756991  2.048131  0.8231969 1.135395  0.4711124 0.9127353      0.9484725 
1 1 1 14 4  7   o 1.779822  0.5362171 2.392628       3.372358  1.262317       4.678658  3.614910       4.865284  1.663809  0.7305917 1.895835  0.7850801 -0.2320267     1.072434  
1 1 1 14 4  8   o 1.742205  0.4456180 3.430358       1.558931  0.000000       0.000000  3.430358       1.558931  ?         ?         1.742205  0.4456180 ?              ?         
1 1 1 14 4  9   o 2.068121  0.4715995 2.118409       1.200582  11.64042       5.201471  1.582567       1.233901  2.900284  0.8450618 1.235958  0.4189213 1.664326       0.9431991 
1 1 1 14 4  10  o 0.8319710 0.3596073 -0.1744730E-01 1.096290  0.000000       0.000000  -0.1744730E-01 1.096290  ?         ?         0.8319710 0.3596073 ?              ?         
1 1 1 14 4  11  o 1.853832  0.4883265 2.439737       1.396208  7.276761       5.387781  2.091521       1.445591  2.317743  0.8652540 1.389922  0.4529750 0.9278215      0.9766529 
1 1 1 14 4  12  o 1.977843  0.7267506 4.686259       3.773237  0.000000       0.000000  4.686259       3.773237  ?         ?         1.977843  0.7267506 ?              ?         
1 1 1 14 4  13  o 1.044846  0.3876791 0.9647247      1.078347  0.000000       0.000000  0.9647247      1.078347  ?         ?         1.044846  0.3876791 ?              ?         
1 1 1 14 4  14  o 1.185212  0.3774532 1.490370       1.007715  0.000000       0.000000  1.490370       1.007715  ?         ?         1.185212  0.3774532 ?              ?         
1 1 1 14 4  15  f 0.9930843 0.4135772 0.4066037      1.361160  0.000000       0.000000  0.4066037      1.361160  ?         ?         0.9930843 0.4135772 ?              ?         
1 1 1 14 4  16  o 2.302699  0.5138570 7.544304       3.271023  -0.5723751     6.137377  10.76463       3.865837  1.677098  0.7757928 2.928300  0.6740487 -1.251202      1.027714  
1 1 1 14 4  17  o 1.668494  0.4611801 1.934438       2.513802  5.614763       3.595499  -1.584818      3.515940  2.082596  0.7150085 1.254392  0.5826759 0.8282036      0.9223602 
1 1 1 14 4  18  o 1.828660  0.4225452 2.336722       2.476517  -4.467752      3.593233  8.493645       3.417984  1.084813  0.5267650 2.572506  0.6608301 -1.487694      0.8450904 
1 1 1 14 4  19  o 2.276259  0.5274176 7.842305       2.962615  3.796880       6.205692  9.036480       3.371648  1.897348  0.8369784 2.655170  0.6419849 -0.7578218     1.054835  
1 1 1 14 4  20  o 2.126650  0.5723456 6.127459       4.075990  11.42311       5.295897  -1.567955      6.384043  2.678709  0.8665879 1.574592  0.7478924 1.104117       1.144691  
1 1 1 14 4  21  o 1.544468  0.7289153 -0.9224277     5.883364  -0.9224277     5.883364  0.000000       0.000000  1.544468  0.7289153 ?         ?         ?              ?         
1 1 1 14 4  22  o 2.017774  0.5287588 4.235474       1.994282  9.958231       5.992867  3.522817       2.114814  2.351237  0.9045568 1.684311  0.5478324 0.6669253      1.057518  
1 1 1 14 4  23  o 1.612033  0.5197011 0.8202759      3.952286  4.280458       5.120778  -4.277916      6.215765  1.816131  0.7810979 1.407936  0.6857426 0.4081949      1.039402  
1 1 1 14 4  24  o 2.485028  0.5679243 7.554317       2.590099  14.98087       6.315016  6.052340       2.839964  2.847717  0.9476687 2.122339  0.6261595 0.7253780      1.135849  
1 1 1 14 4  25  o 1.753791  0.4801240 4.113267       2.749715  -2.918441      6.078125  5.922711       3.083271  1.443069  0.6969774 2.064512  0.6605291 -0.6214436     0.9602479 
1 1 1 14 4  26  o 1.607198  0.4303336 3.248261       1.893100  1.280061       3.987689  3.820901       2.150937  1.480157  0.6608688 1.734238  0.5513625 -0.2540804     0.8606673 
1 1 1 14 4  27  o 1.511739  0.3719496 2.032526       1.662204  5.168408       2.391440  -0.8984665     2.311996  1.991588  0.5709080 1.031889  0.4769174 0.9596990      0.7438992 
1 1 1 14 4  28  o 2.892796  0.4133403 9.800619       2.186018  7.780678       2.619075  14.43935       3.968974  2.482082  0.5427225 3.303510  0.6235808 -0.8214278     0.8266805 
1 1 1 14 4  29  o 1.570401  0.4659125 2.748410       2.573208  4.146779       3.365141  0.7795408      3.993015  1.727152  0.6740798 1.413650  0.6433617 0.3135022      0.9318250 
1 1 1 14 4  30  o 1.735511  0.4531125 4.336620       2.267800  1.579425       4.039333  5.605720       2.740462  1.471508  0.6604809 1.999514  0.6204908 -0.5280062     0.9062250 
1 1 1 14 4  31  o 1.555807  0.4099340 3.226111       1.717212  1.062232       3.855487  3.761601       1.917955  1.403677  0.6362430 1.707937  0.5170866 -0.3042595     0.8198681 
1 1 1 14 4  32  o 1.514901  0.4123621 -2.459124      1.675040  9.473781       4.084901  -4.871176      1.836546  2.391806  0.7597629 0.6379958 0.3208274 1.753810       0.8247241 
1 1 1 14 4  33  o 1.371889  0.3789415 2.086318       1.748413  -4.129912      4.140605  3.435206       1.928805  1.120527  0.5487360 1.623251  0.5227576 -0.5027245     0.7578831 
1 1 1 14 4  34  o 1.661022  0.4557813 3.188077       1.870871  6.488311       3.942600  2.228976       2.125408  1.948394  0.7374555 1.373649  0.5358225 0.5747445      0.9115626 
1 1 1 14 4  35  o 1.953513  0.4021942 5.379338       1.683779  4.740260       2.466154  5.937381       2.304503  1.812472  0.5916926 2.094554  0.5449224 -0.2820824     0.8043883 
1 1 1 14 4  36  o 1.886526  0.4499500 5.827457       2.038077  5.028332       3.992198  6.109144       2.370219  1.689044  0.7062596 2.084009  0.5576893 -0.3949659     0.8999000 
1 1 1 14 4  37  o 1.320652  0.3814946 2.222327       1.628453  1.433758       2.543752  2.769925       2.119755  1.233135  0.5401592 1.408169  0.5388695 -0.1750337     0.7629891 
1 1 1 14 4  38  o 1.138841  0.3512993 0.9848539      1.588925  -0.8233964     2.670610  1.975692       1.976890  1.025084  0.4859678 1.252597  0.5074249 -0.2275130     0.7025985 
1 1 1 14 4  39  o 1.593304  0.3792441 3.404642       1.611215  6.516005       2.460930  1.070316       2.131595  2.058843  0.5753678 1.127764  0.4942228 0.9310793      0.7584881 
1 1 1 14 5  -36 o 1.539219  0.4088808 3.807781       2.173516  -1.365216      3.828125  6.268727       2.640378  1.123803  0.5452400 1.954636  0.6094649 -0.8308326     0.8177617 
1 1 1 14 5  -35 o 1.151948  0.3810345 -0.6944084     2.445666  2.283086       2.992640  -6.681499      4.243623  1.330364  0.5842372 0.9735327 0.4893017 0.3568317      0.7620690 
1 1 1 14 5  -34 o 0.8521220 0.4243875 -6.615380      2.560623  -4.747149      2.873971  -13.80868      5.639375  0.8521220 0.4243875 ?         ?         ?              ?         
1 1 1 14 5  -33 o 1.238399  0.4223565 -0.6781542     2.608616  -1.043844      2.960280  0.5925251      5.518161  1.080290  0.5119963 1.396508  0.6718629 -0.3162179     0.8447130 
1 1 1 14 5  -32 o 2.705745  0.4385014 9.805037       2.264920  13.98103       3.830677  7.560507       2.808395  3.116444  0.6361182 2.295045  0.6037281 0.8213985      0.8770028 
1 1 1 14 5  -31 o 1.801788  0.4245345 4.862697       1.983511  2.487858       3.205313  6.336478       2.525050  1.462347  0.6231440 2.141229  0.5767233 -0.6788824     0.8490691 
1 1 1 14 5  -30 o 1.194657  0.3866712 -0.5730010E-01 2.020278  0.6706564      3.242396  -0.5192643     2.582959  1.294531  0.5854148 1.094782  0.5053195 0.1997496      0.7733423 
1 1 1 14 5  -29 o 1.598173  0.4419265 3.459889       2.048576  3.454214       2.894816  3.465583       2.899436  1.597335  0.6247075 1.599012  0.6252493 -0.1677632E-02 0.8838530 
1 1 1 14 5  -28 o 1.408575  0.4615675 0.9769331      2.594149  -0.3808119     6.430955  1.240801       2.835042  1.503312  0.7237645 1.313837  0.5730122 0.1894747      0.9231349 
1 1 1 14 5  -27 o 2.063716  0.5361702 7.286838       2.928041  6.436990       5.736522  7.586256       3.404998  1.890361  0.8198343 2.237070  0.6912204 -0.3467084     1.072340  
1 1 1 14 5  -26 o 1.366143  0.4828507 -2.866849      2.856778  3.521027       8.337996  -3.716455      3.040829  1.757583  0.8403491 0.9747030 0.4758073 0.7828799      0.9657014 
1 1 1 14 5  -25 o 1.456896  0.4871210 0.5329880      2.973479  -2.378622      8.305794  0.9610099      3.184547  1.571201  0.7710244 1.342590  0.5955409 0.2286117      0.9742421 
1 1 1 14 5  -24 o 2.964407  0.4468063 11.71538       2.764061  19.12179       4.179873  5.959760       3.684727  3.946024  0.5296309 1.982789  0.7197463 1.963235       0.8936127 
1 1 1 14 5  -23 o 1.798862  0.4115292 3.932854       2.250122  -1.936864      3.608588  7.666889       2.878179  1.188248  0.5637774 2.409475  0.5996500 -1.221228      0.8230584 
1 1 1 14 5  -22 o 1.760723  0.4478928 4.214032       2.116051  2.448188       3.514695  5.218029       2.650192  1.549477  0.6560928 1.971969  0.6098967 -0.4224916     0.8957856 
1 1 1 14 5  -21 o 2.814584  0.4543737 11.03201       2.558318  8.457190       4.022336  12.78122       3.315319  2.356537  0.7544916 3.272632  0.5065217 -0.9160957     0.9087474 
1 1 1 14 5  -20 o 1.815421  0.4547245 4.395835       2.183468  5.910057       2.956005  2.577620       3.239165  2.077209  0.6444023 1.553632  0.6417500 0.5235770      0.9094489 
1 1 1 14 5  -19 o 2.282541  0.4685999 7.110749       2.283886  5.773236       3.086679  8.728914       3.395111  2.040510  0.6617423 2.524572  0.6636571 -0.4840612     0.9371999 
1 1 1 14 5  -18 o 1.861729  0.4677823 4.692164       2.287489  6.155282       3.125385  3.004137       3.357018  2.106132  0.6640948 1.617325  0.6589835 0.4888070      0.9355646 
1 1 1 14 5  -17 o 1.786015  0.4802929 4.194382       2.375576  4.886731       3.454550  3.573264       3.272021  1.879709  0.6945922 1.692321  0.6635261 0.1873883      0.9605858 
1 1 1 14 5  -16 o 1.686749  0.4716626 3.431886       2.367931  2.742944       3.301611  4.161637       3.397990  1.590906  0.6514722 1.782593  0.6822364 -0.1916865     0.9433252 
1 1 1 14 5  -15 f 2.519731  0.4615554 8.689704       2.424961  6.374893       3.559607  10.69433       3.312534  2.122171  0.7115681 2.917291  0.5880512 -0.7951198     0.9231107 
1 1 1 14 5  -14 o 1.696724  0.4622373 3.422426       2.219495  2.824452       3.044540  4.100685       3.242483  1.601025  0.6361170 1.792423  0.6708267 -0.1913980     0.9244747 
1 1 1 14 5  -13 o 4.391575  0.3266262 22.02673       2.836918  20.02206       4.173605  23.74842       3.867835  4.157444  0.5019436 4.625706  0.4180805 -0.4682612     0.6532524 
1 1 1 14 5  -12 o 2.856613  0.4478436 9.698661       2.454346  14.15041       4.070175  7.155005       3.076641  3.358675  0.6290368 2.354551  0.6376270 1.004124       0.8956872 
1 1 1 14 5  -11 o 1.911997  0.4372134 4.803756       1.974784  2.748006       3.683641  5.632858       2.339356  1.665504  0.6857808 2.158490  0.5425190 -0.4929855     0.8744268 
1 1 1 14 5  -10 o 1.530181  0.5702024 2.514754       2.337717  0.000000       0.000000  2.514754       2.337717  ?         ?         1.530181  0.5702024 ?              ?         
1 1 1 14 5  -9  o 1.488538  0.5740300 2.199018       2.417897  2.199018       2.417897  0.000000       0.000000  1.488538  0.5740300 ?         ?         ?              ?         
1 1 1 14 5  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 5  -7  f 1.761525  0.6060265 3.646970       2.583622  3.646970       2.583622  0.000000       0.000000  1.761525  0.6060265 ?         ?         ?              ?         
1 1 1 14 5  -6  o 1.556755  0.3780286 2.033723       1.633083  4.848552       2.414406  -0.3401225     2.217229  2.007995  0.5729973 1.105516  0.4932509 0.9024794      0.7560571 
1 1 1 14 5  -5  o 3.446440  0.3019184 13.11945       2.037028  10.58296       2.941621  15.45648       2.823590  3.086910  0.4764669 3.805971  0.3709421 -0.7190611     0.6038367 
1 1 1 14 5  -4  f 1.525043  0.3884525 2.364210       1.533956  3.341621       2.283531  1.560481       2.070729  1.702640  0.5699315 1.347446  0.5279768 0.3551936      0.7769051 
1 1 1 14 5  -3  o 1.615440  0.5639756 2.906039       2.241467  2.906039       2.241467  0.000000       0.000000  1.615440  0.5639756 ?         ?         ?              ?         
1 1 1 14 5  -2  o 1.567273  0.5270304 2.739975       1.952778  0.000000       0.000000  2.739975       1.952778  ?         ?         1.567273  0.5270304 ?              ?         
1 1 1 14 5  -1  o 1.567149  0.6004041 2.450994       2.633428  0.000000       0.000000  2.450994       2.633428  ?         ?         1.567149  0.6004041 ?              ?         
1 1 1 14 5  0   o 2.236488  0.5576881 5.928351       2.485984  0.000000       0.000000  5.928351       2.485984  ?         ?         2.236488  0.5576881 ?              ?         
1 1 1 14 5  1   o 1.579811  0.5186997 2.805569       1.894217  0.000000       0.000000  2.805569       1.894217  ?         ?         1.579811  0.5186997 ?              ?         
1 1 1 14 5  2   o 0.9740506 0.4345782 -0.3847870     1.720942  0.000000       0.000000  -0.3847870     1.720942  ?         ?         0.9740506 0.4345782 ?              ?         
1 1 1 14 5  3   o 2.680982  0.3227146 8.031522       1.627900  5.010404       2.218296  11.55724       2.396401  2.064670  0.5334109 3.297293  0.3633892 -1.232623      0.6454292 
1 1 1 14 5  4   o 1.025796  0.3078910 0.2754137      1.106971  -0.1475191     1.656530  0.6166613      1.487985  0.9869995 0.4340299 1.064593  0.4368128 -0.7759398E-01 0.6157820 
1 1 1 14 5  5   o 1.204540  0.4128130 -5.107761      3.068630  -5.944512      4.211835  -4.161084      4.479963  1.139659  0.5571132 1.269420  0.6093300 -0.1297603     0.8256260 
1 1 1 14 5  6   o 1.811597  0.5437703 2.710939       3.521239  0.5351434      5.176842  4.584333       4.803641  1.647852  0.7429520 1.975342  0.7942082 -0.3274900     1.087541  
1 1 1 14 5  7   f 2.368065  0.4454091 7.003364       1.716005  6.137557       4.861220  7.126607       1.834076  2.147070  0.8173748 2.589060  0.3541973 -0.4419904     0.8908183 
1 1 1 14 5  8   o 2.906550  0.5801066 12.29543       3.854318  7.152746       5.627293  16.84008       5.289988  2.244818  0.8729100 3.568282  0.7642793 -1.323463      1.160213  
1 1 1 14 5  9   o 1.634517  0.4640442 3.073301       1.587700  0.000000       0.000000  3.073301       1.587700  ?         ?         1.634517  0.4640442 ?              ?         
1 1 1 14 5  10  o 1.698241  0.5064710 1.945198       2.868437  5.136579       4.798444  0.1706352      3.578136  1.998385  0.7971430 1.398097  0.6249918 0.6002885      1.012942  
1 1 1 14 5  11  o 1.960884  0.7519711 5.012396       4.133292  0.000000       0.000000  5.012396       4.133292  ?         ?         1.960884  0.7519711 ?              ?         
1 1 1 14 5  12  o 2.363522  0.5363325 4.958933       1.863342  13.84042       6.264806  4.096982       1.951668  2.877825  0.9432352 1.849218  0.5108011 1.028608       1.072665  
1 1 1 14 5  13  o 2.832544  0.5266609 8.169942       2.135094  16.86074       6.405490  7.083672       2.264600  3.201478  0.9392046 2.463610  0.4768451 0.7378671      1.053322  
1 1 1 14 5  14  o 1.873789  0.4641994 4.762942       1.953964  -0.3577299     6.871502  5.213422       2.038100  1.660738  0.7850006 2.086841  0.4956798 -0.4261034     0.9283988 
1 1 1 14 5  15  o 2.934078  0.8230959 13.16070       5.026253  0.000000       0.000000  13.16070       5.026253  ?         ?         2.934078  0.8230959 ?              ?         
1 1 1 14 5  16  o 1.878374  0.3087994 5.358409       1.683544  -6.157119      3.896235  8.002004       1.866812  1.038887  0.5133042 2.717861  0.3434342 -1.678974      0.6175987 
1 1 1 14 5  17  o 1.745821  0.4612287 3.638690       1.952931  4.924529       3.923218  3.215107       2.251739  1.875939  0.7290252 1.615703  0.5651988 0.2602357      0.9224573 
1 1 1 14 5  18  o 1.797914  0.5485592 4.033418       3.408625  4.044398       4.004032  4.004516       6.496550  1.764790  0.7194507 1.831039  0.8282872 -0.6624877E-01 1.097118  
1 1 1 14 5  19  o 2.674293  0.4989738 10.21643       2.743648  8.676736       3.959031  11.63918       3.805716  2.411876  0.7453541 2.936710  0.6635864 -0.5248337     0.9979477 
1 1 1 14 5  20  o 1.776976  0.5036263 4.076117       3.148584  -3.039621      6.293464  6.451754       3.636385  1.457748  0.7053059 2.096203  0.7190977 -0.6384549     1.007253  
1 1 1 14 5  21  o 2.223970  0.5348164 7.605482       2.852348  7.182921       4.123642  7.993133       3.949639  2.153208  0.7638326 2.294732  0.7487819 -0.1415246     1.069633  
1 1 1 14 5  22  o 1.233801  0.4068907 -1.002557      2.443361  -1.052728      3.719510  -0.9644719     3.240643  1.266547  0.5919724 1.201055  0.5583983 0.6549227E-01  0.8137813 
1 1 1 14 5  23  o 1.813415  0.4363878 4.656393       2.228392  0.3727260      4.054293  6.510676       2.667444  1.405195  0.6428812 2.221635  0.5902889 -0.8164403     0.8727756 
1 1 1 14 5  24  o 2.170473  0.4841045 5.654542       2.345116  11.56365       4.232780  3.037331       2.816982  2.768852  0.7470900 1.572094  0.6158612 1.196758       0.9682089 
1 1 1 14 5  25  o 1.656446  0.5311627 2.750183       3.468011  2.245081       4.039965  4.164855       6.761083  1.538147  0.6770704 1.774744  0.8186029 -0.2365966     1.062325  
1 1 1 14 5  26  o 1.008860  0.3435601 -2.443435      1.998499  -6.383806      3.899152  -1.039448      2.327465  1.006572  0.5001562 1.011148  0.4711453 -0.4575133E-02 0.6871201 
1 1 1 14 5  27  o 1.273503  0.4366598 -2.448552      3.249954  -4.566490      6.091467  -1.605790      3.842534  1.328845  0.6537295 1.218162  0.5790724 0.1106826      0.8733196 
1 1 1 14 5  28  o 1.438579  0.4825278 -0.3562581     3.210156  3.598797       6.218325  -1.793272      3.748242  1.687338  0.7806573 1.189819  0.5673680 0.4975188      0.9650555 
1 1 1 14 5  29  o 1.248076  0.4081445 0.2859940      2.106781  -4.373331      5.562973  1.066152       2.276338  1.275448  0.6269237 1.220705  0.5227756 0.5474293E-01  0.8162889 
1 1 1 14 5  30  o 1.207090  0.3883805 0.1775073      2.047199  -7.809669      5.348364  1.548627       2.215960  1.137516  0.5684590 1.276664  0.5293506 -0.1391473     0.7767610 
1 1 1 14 5  31  o 2.051851  0.5004910 7.383104       2.649944  5.338613       5.336303  8.052298       3.052979  1.751671  0.7742519 2.352031  0.6344280 -0.6003604     1.000982  
1 1 1 14 5  32  o 1.314167  0.4532593 -2.370999      3.911385  -0.3795760     5.364179  -4.631895      5.715599  1.382388  0.6644037 1.245946  0.6167201 0.1364422      0.9065186 
1 1 1 14 5  33  o 0.9804922 0.3312526 -1.869498      1.868359  -0.3689189     2.543654  -3.627619      2.753297  1.069268  0.4963180 0.8917163 0.4388413 0.1775518      0.6625053 
1 1 1 14 5  34  o 1.289704  0.4067779 1.669978       1.989549  1.612091       3.875067  1.690699       2.318455  1.334786  0.6170936 1.244621  0.5301589 0.9016490E-01  0.8135558 
1 1 1 14 5  35  o 1.024546  0.3653103 -2.929384      2.157403  -2.946562      2.327510  -2.824590      5.748888  0.8271804 0.4063681 1.221912  0.6071830 -0.3947313     0.7306205 
1 1 1 14 5  36  o 1.559445  0.4191902 3.934883       1.795567  4.725790       2.729651  3.331624       2.383945  1.656269  0.6163549 1.462621  0.5683205 0.1936479      0.8383803 
1 1 1 14 6  -32 o 1.443396  0.4528031 3.282729       2.632438  4.896649       3.810198  1.808795       3.641209  1.579550  0.6763982 1.307242  0.6021694 0.2723081      0.9056062 
1 1 1 14 6  -31 o 1.271826  0.4263201 0.7187093      2.832805  1.093208       4.623406  0.4936141      3.584432  1.321593  0.6301848 1.222058  0.5743366 0.9953558E-01  0.8526403 
1 1 1 14 6  -30 o 1.255990  0.4054022 1.003361       2.320693  2.098918       2.850652  -1.149543      3.996125  1.331275  0.5776457 1.180705  0.5689720 0.1505692      0.8108044 
1 1 1 14 6  -29 o 1.250217  0.3875715 0.9612426      1.954959  -0.9940096     2.809913  2.795599       2.721657  1.062762  0.5022370 1.437672  0.5904275 -0.3749094     0.7751430 
1 1 1 14 6  -28 o 1.423782  0.4195816 1.958053       2.075619  -0.7471965E-01 2.789238  4.480648       3.107169  1.149261  0.5285202 1.698303  0.6518137 -0.5490413     0.8391631 
1 1 1 14 6  -27 o 1.688543  0.4629497 4.248050       2.221345  4.820029       3.336946  3.792892       2.976735  1.754504  0.6749837 1.622583  0.6337876 0.1319207      0.9258994 
1 1 1 14 6  -26 o 1.651119  0.5247290 3.779135       3.671675  -3.155449      9.384165  5.032619       3.989742  1.533323  0.7641676 1.768915  0.7193120 -0.2355917     1.049458  
1 1 1 14 6  -25 f 1.473190  0.4766714 1.597127       3.094131  -6.812906      8.181528  3.000707       3.342368  1.402262  0.7011106 1.544118  0.6459925 -0.1418555     0.9533427 
1 1 1 14 6  -24 o 1.559323  0.4961186 2.569911       3.168422  1.566768       5.755638  3.006079       3.795236  1.553167  0.7292550 1.565479  0.6728460 -0.1231229E-01 0.9922372 
1 1 1 14 6  -23 o 1.855658  0.4885342 4.991848       2.401284  3.620298       3.083343  7.105968       3.828078  1.628471  0.6423244 2.082844  0.7362623 -0.4543736     0.9770684 
1 1 1 14 6  -22 o 1.094037  0.3650839 -1.934668      2.166179  -4.429368      3.221109  0.1250756      2.926865  0.9696145 0.4766889 1.218459  0.5530938 -0.2488444     0.7301679 
1 1 1 14 6  -21 o 1.656028  0.4551410 3.448325       2.348177  0.9083415      3.423340  5.705309       3.226999  1.356350  0.6084677 1.955706  0.6770380 -0.5993559     0.9102821 
1 1 1 14 6  -20 o 3.746866  0.3778572 17.23402       2.780822  18.71103       4.409554  16.25874       3.583168  3.816540  0.5776900 3.677192  0.4872152 0.1393476      0.7557145 
1 1 1 14 6  -19 o 1.377718  0.4319777 1.174493       2.298295  -0.5033621     4.367112  1.817206       2.702873  1.365709  0.6393136 1.389728  0.5811172 -0.2401936E-01 0.8639555 
1 1 1 14 6  -18 o 2.679573  0.4998262 10.18420       2.594191  11.29323       4.645576  9.681646       3.127200  2.635043  0.8062548 2.724104  0.5909806 -0.8906078E-01 0.9996524 
1 1 1 14 6  -17 o 2.125916  0.4654293 6.613058       2.275116  4.908169       3.687108  7.661303       2.891140  1.846507  0.7097218 2.405325  0.6023228 -0.5588175     0.9308586 
1 1 1 14 6  -16 o 1.961472  0.6249048 5.235590       2.761898  0.000000       0.000000  5.235590       2.761898  ?         ?         1.961472  0.6249048 ?              ?         
1 1 1 14 6  -15 o 2.223099  0.6379654 6.750774       2.984754  0.000000       0.000000  6.750774       2.984754  ?         ?         2.223099  0.6379654 ?              ?         
1 1 1 14 6  -14 o 1.272957  0.3847991 -0.1479411E-01 1.828911  3.086118       2.875720  -2.120908      2.369970  1.599721  0.6234705 0.9461935 0.4511826 0.6535274      0.7695981 
1 1 1 14 6  -13 o 1.130558  0.5127436 -0.3369626     2.508350  -0.3369626     2.508350  0.000000       0.000000  1.130558  0.5127436 ?         ?         ?              ?         
1 1 1 14 6  -12 o 1.350025  0.3995864 1.407015       1.848959  0.3843915      2.775406  2.223030       2.479234  1.251708  0.5555630 1.448343  0.5744796 -0.1966345     0.7991728 
1 1 1 14 6  -11 o 1.489675  0.5882608 2.430758       2.588942  2.430758       2.588942  0.000000       0.000000  1.489675  0.5882608 ?         ?         ?              ?         
1 1 1 14 6  -10 o 1.367211  0.3935669 1.639370       1.730945  0.6788747      2.497334  2.527444       2.401339  1.241384  0.5396541 1.493038  0.5730209 -0.2516541     0.7871338 
1 1 1 14 6  -9  o 1.336904  0.3921305 1.342803       1.727613  2.351677       2.598962  0.5440836      2.312482  1.479652  0.5877799 1.194156  0.5192109 0.2854959      0.7842609 
1 1 1 14 6  -8  o 1.866665  0.6184783 4.617510       2.690816  4.617510       2.690816  0.000000       0.000000  1.866665  0.6184783 ?         ?         ?              ?         
1 1 1 14 6  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 6  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 6  -5  o 2.924718  0.5419117 10.49454       3.053146  10.49454       3.053146  0.000000       0.000000  2.924718  0.5419117 ?         ?         ?              ?         
1 1 1 14 6  -4  o 2.047811  0.3786936 5.443844       1.718756  2.751850       2.557435  7.661272       2.321093  1.546140  0.5918391 2.549482  0.4726118 -1.003342      0.7573873 
1 1 1 14 6  -3  o 1.058433  0.4713746 -0.1094674     2.014905  0.000000       0.000000  -0.1094674     2.014905  ?         ?         1.058433  0.4713746 ?              ?         
1 1 1 14 6  -2  o 0.8924210 0.3055467 -3.390632      1.572487  -0.8537351     2.552326  -4.942725      1.996382  1.097456  0.5050220 0.6873856 0.3440753 0.4100708      0.6110933 
1 1 1 14 6  -1  o 1.104276  0.4701867 0.5404317      1.822247  0.000000       0.000000  0.5404317      1.822247  ?         ?         1.104276  0.4701867 ?              ?         
1 1 1 14 6  0   o 1.909446  0.3773926 4.581634       1.738401  1.473055       2.558303  7.248274       2.369481  1.359024  0.5665701 2.459868  0.4986974 -1.100844      0.7547852 
1 1 1 14 6  1   f 1.439065  0.4741750 -0.6571125     3.329961  0.1083376E-03  4.832077  -1.251524      4.595385  1.490958  0.6892239 1.387171  0.6514125 0.1037872      0.9483501 
1 1 1 14 6  2   o 1.353121  0.6434429 -2.171482      4.752027  -2.171482      4.752027  0.000000       0.000000  1.353121  0.6434429 ?         ?         ?              ?         
1 1 1 14 6  3   o 2.740934  0.5929473 11.94442       3.564945  10.87040       4.961653  13.09056       5.125525  2.598454  0.8386047 2.883415  0.8385035 -0.2849610     1.185895  
1 1 1 14 6  4   o 3.999074  0.5316906 22.42265       4.091842  23.05708       5.951861  21.85404       5.634638  4.031529  0.7661734 3.966618  0.7373995 0.6491113E-01  1.063381  
1 1 1 14 6  5   o 1.722326  0.7607363 3.029115       5.142606  3.029115       5.142606  0.000000       0.000000  1.722326  0.7607363 ?         ?         ?              ?         
1 1 1 14 6  6   o 1.085637  0.4781691 0.1207969      2.017788  0.1207969      2.017788  0.000000       0.000000  1.085637  0.4781691 ?         ?         ?              ?         
1 1 1 14 6  7   o 2.289138  0.4360144 7.993130       2.137719  8.965009       2.361411  3.580133       5.031905  2.820854  0.4185631 1.757423  0.7650092 1.063432       0.8720288 
1 1 1 14 6  8   o 3.505723  0.4108854 13.80348       2.880900  0.000000       0.000000  13.80348       2.880900  ?         ?         3.505723  0.4108854 ?              ?         
1 1 1 14 6  9   f 1.955473  0.3910132 4.823957       1.609828  5.723236       2.345085  4.022507       2.213859  2.131383  0.5472988 1.779564  0.5585958 0.3518184      0.7820264 
1 1 1 14 6  10  o 1.187112  0.4910039 1.012913       1.899771  0.000000       0.000000  1.012913       1.899771  ?         ?         1.187112  0.4910039 ?              ?         
1 1 1 14 6  11  o 1.340147  0.6174576 -0.3434048     3.831194  0.000000       0.000000  -0.3434048     3.831194  ?         ?         1.340147  0.6174576 ?              ?         
1 1 1 14 6  12  o 1.178364  0.5048511 0.6908575      2.124491  0.000000       0.000000  0.6908575      2.124491  ?         ?         1.178364  0.5048511 ?              ?         
1 1 1 14 6  13  o 1.651169  0.5126721 2.196336       2.442580  5.614083       6.366761  1.606481       2.644973  1.926523  0.8489160 1.375814  0.5750414 0.5507095      1.025344  
1 1 1 14 6  14  f 1.630404  0.5193923 2.082201       3.497540  2.880644       5.565370  1.561021       4.496405  1.711733  0.7711727 1.549075  0.6959642 0.1626585      1.038785  
1 1 1 14 6  15  o 2.180094  0.4784629 7.435060       2.290454  3.643481       6.588011  7.956379       2.442847  1.792298  0.8198062 2.567890  0.4935835 -0.7755927     0.9569257 
1 1 1 14 6  16  o 1.551787  0.4784143 2.162757       2.769034  2.500885       4.228498  1.908894       3.663914  1.600213  0.6988059 1.503360  0.6535988 0.9685349E-01  0.9568286 
1 1 1 14 6  17  o 1.030930  0.3566951 -2.389200      1.760052  -2.148462      4.118562  -2.442988      1.946770  1.248983  0.5953469 0.8128768 0.3930490 0.4361064      0.7133901 
1 1 1 14 6  18  o 1.527704  0.4842678 0.4503788      2.994921  -2.347021      3.741903  5.436463       4.995686  1.179953  0.5638310 1.875456  0.7874997 -0.6955035     0.9685356 
1 1 1 14 6  19  o 1.766188  0.5003622 4.330817       2.783578  2.479778       4.042598  5.999647       3.838476  1.564559  0.6832529 1.967818  0.7311736 -0.4032598     1.000724  
1 1 1 14 6  20  o 3.163080  0.5420889 17.61535       3.458917  12.95550       7.167682  19.02994       3.949181  2.363178  0.9629015 3.962981  0.4982589 -1.599803      1.084178  
1 1 1 14 6  21  o 1.213034  0.4220062 -3.910740      3.231835  -2.605485      3.688053  -8.229138      6.708275  1.143722  0.5500000 1.282347  0.6402006 -0.1386247     0.8440123 
1 1 1 14 6  22  o 1.568197  0.5135886 1.786538       3.359932  1.166352       3.857643  3.735553       6.838618  1.414796  0.6392875 1.721597  0.8039929 -0.3068002     1.027177  
1 1 1 14 6  23  o 1.348268  0.6191286 0.4503173      3.808446  0.4503173      3.808446  0.000000       0.000000  1.348268  0.6191286 ?         ?         ?              ?         
1 1 1 14 6  24  o 1.504204  0.5093762 -1.556105      4.096015  -6.003004      5.138101  6.197110       6.784454  1.175675  0.5824358 1.832732  0.8358379 -0.6570573     1.018752  
1 1 1 14 6  25  o 1.978529  0.4734472 6.123322       2.265401  5.194522       4.004349  6.560518       2.747315  1.799227  0.7245190 2.157831  0.6096568 -0.3586046     0.9468945 
1 1 1 14 6  26  o 1.376781  0.4309453 1.140978       2.020646  3.603158       4.111666  0.3569751      2.320153  1.617975  0.6978897 1.135587  0.5057720 0.4823875      0.8618906 
1 1 1 14 6  27  f 1.443040  0.4310884 2.421883       2.170251  0.8465183      3.870997  3.144044       2.620895  1.357215  0.6235899 1.528864  0.5953858 -0.1716493     0.8621767 
1 1 1 14 6  28  o 1.466355  0.4114605 2.685330       2.092995  -1.580381      3.866464  4.453392       2.489241  1.186149  0.5684869 1.746562  0.5949973 -0.5604130     0.8229211 
1 1 1 14 6  29  o 2.129104  0.4759197 7.466148       3.014168  0.3574198      4.326154  14.17243       4.201914  1.316659  0.6225163 2.941548  0.7200499 -1.624889      0.9518394 
1 1 1 14 6  30  o 1.552306  0.5151219 1.939641       3.367833  11.90096       6.767244  -1.339705      3.882818  1.945157  0.8652301 1.159455  0.5592666 0.7857016      1.030244  
1 1 1 14 6  31  o 1.657719  0.3572032 3.809014       1.841378  -1.738979      2.917247  7.483370       2.374083  1.003288  0.4841485 2.312150  0.5253350 -1.308862      0.7144065 
1 1 1 14 6  32  o 1.662419  0.4192490 4.413825       1.798388  6.022719       2.687786  3.109691       2.419869  1.897486  0.6176236 1.427352  0.5671154 0.4701339      0.8384979 
1 1 1 14 7  -28 o 0.8992816 0.3130805 -2.946728      1.914975  -3.856328      3.243000  -2.459770      2.372833  0.9371728 0.4640017 0.8613904 0.4204524 0.7578242E-01  0.6261611 
1 1 1 14 7  -27 f 1.365939  0.4418426 2.074782       2.629141  4.452650       4.227112  0.5745444      3.357607  1.528923  0.6816918 1.202955  0.5623128 0.3259678      0.8836851 
1 1 1 14 7  -26 o 1.404329  0.4505192 2.642406       2.666778  2.834887       4.593744  2.544566       3.275161  1.430515  0.6649973 1.378143  0.6079874 0.5237257E-01  0.9010383 
1 1 1 14 7  -25 o 1.363541  0.4559813 1.081487       2.588170  4.379755       6.058652  0.3452372      2.862501  1.562987  0.7382785 1.164096  0.5353696 0.3988913      0.9119626 
1 1 1 14 7  -24 o 2.395488  0.6496758 8.888172       3.191222  0.000000       0.000000  8.888172       3.191222  ?         ?         2.395488  0.6496758 ?              ?         
1 1 1 14 7  -23 o 1.455166  0.4861175 1.113037       2.822698  5.301075       6.876816  0.2644559      3.095485  1.693477  0.7957717 1.216855  0.5585592 0.4766217      0.9722351 
1 1 1 14 7  -22 o 0.9316843 0.4547893 -3.249912      2.777332  0.000000       0.000000  -3.249912      2.777332  ?         ?         0.9316843 0.4547893 ?              ?         
1 1 1 14 7  -21 o 1.269725  0.4038143 0.7343791      2.142689  0.6987714      3.170541  0.7643136      2.907019  1.281887  0.5793675 1.257563  0.5626698 0.2432430E-01  0.8076286 
1 1 1 14 7  -20 o 1.707961  0.6668258 4.329792       3.293995  4.329792       3.293995  0.000000       0.000000  1.707961  0.6668258 ?         ?         ?              ?         
1 1 1 14 7  -19 o 1.546263  0.4214295 2.653528       2.122175  -0.6089365     3.142210  5.389712       2.877631  1.178973  0.5487046 1.913553  0.6397925 -0.7345804     0.8428590 
1 1 1 14 7  -18 o 1.559948  0.4409141 3.158322       2.121671  2.192408       3.158991  3.952090       2.863690  1.445399  0.6173391 1.674498  0.6296931 -0.2290989     0.8818282 
1 1 1 14 7  -17 o 4.600703  0.4603007 25.31415       4.235414  25.31415       4.235414  0.000000       0.000000  4.600703  0.4603007 ?         ?         ?              ?         
1 1 1 14 7  -16 o 3.900627  0.3483760 18.13044       2.670848  23.27521       4.096063  14.32509       3.522739  4.410470  0.4643568 3.390785  0.5194576 1.019684       0.6967521 
1 1 1 14 7  -15 o 1.846782  0.4653539 5.009641       2.166239  4.968804       3.109131  5.048166       3.019869  1.836713  0.6619973 1.856851  0.6541992 -0.2013767E-01 0.9307078 
1 1 1 14 7  -14 o 1.556221  0.4366731 3.021183       2.031763  3.627469       2.943249  2.469260       2.808200  1.640647  0.6331496 1.471794  0.6015440 0.1688528      0.8733462 
1 1 1 14 7  -13 o 1.969505  0.4682362 5.609550       2.181414  6.607983       3.245381  4.786695       2.946238  2.109164  0.6779722 1.829846  0.6460142 0.2793185      0.9364725 
1 1 1 14 7  -12 o 2.754841  0.4295842 10.18204       2.297953  9.899847       3.392486  10.42129       3.123719  2.673660  0.6424295 2.836023  0.5704865 -0.1623638     0.8591685 
1 1 1 14 7  -11 o 1.374406  0.4049464 1.596596       1.937134  -0.5670894E-01 2.893916  2.938799       2.607465  1.207166  0.5487389 1.541646  0.5956608 -0.3344800     0.8098927 
1 1 1 14 7  -10 o 1.324199  0.3823550 0.3698834      1.836899  4.003208       2.728354  -2.642498      2.484298  1.720712  0.6201433 0.9276866 0.4474413 0.7930251      0.7647100 
1 1 1 14 7  -9  o 1.124099  0.3598861 -0.1714635     1.718129  -0.2743377     2.676992  -0.9940414E-01 2.240471  1.155810  0.5263116 1.092388  0.4909868 0.6342244E-01  0.7197722 
1 1 1 14 7  -8  o 2.276441  0.4345337 7.152870       2.078457  8.499374       2.831518  5.579682       3.060593  2.572942  0.5656579 1.979940  0.6597796 0.5930015      0.8690673 
1 1 1 14 7  -7  o 2.007814  0.4591375 5.570614       2.115410  6.861012       3.153617  4.515017       2.852307  2.200865  0.6623216 1.814764  0.6360495 0.3861006      0.9182749 
1 1 1 14 7  -6  o 1.080019  0.5193346 -2.828625      3.287070  -2.828625      3.287070  0.000000       0.000000  1.080019  0.5193346 ?         ?         ?              ?         
1 1 1 14 7  -5  o 2.508297  0.8367252 10.68162       4.921891  0.000000       0.000000  10.68162       4.921891  ?         ?         2.508297  0.8367252 ?              ?         
1 1 1 14 7  -4  o 2.643362  0.9182816 13.12820       5.938901  0.000000       0.000000  13.12820       5.938901  ?         ?         2.643362  0.9182816 ?              ?         
1 1 1 14 7  -3  o 1.603066  0.4896922 2.368275       2.725460  1.326058       3.346872  4.419918       4.695816  1.413382  0.6193395 1.792751  0.7586912 -0.3793690     0.9793844 
1 1 1 14 7  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 7  -1  o 1.858276  0.5610553 4.465833       2.260275  0.000000       0.000000  4.465833       2.260275  ?         ?         1.858276  0.5610553 ?              ?         
1 1 1 14 7  0   o 2.502864  0.3975663 8.022533       2.018032  5.686160       2.836939  10.41572       2.871227  2.036913  0.6311904 2.968816  0.4835643 -0.9319034     0.7951326 
1 1 1 14 7  1   o 1.145206  0.3701875 -1.311820      2.123841  1.263728       2.504726  -7.901632      4.006471  1.306970  0.5536605 0.9834416 0.4915437 0.3235288      0.7403750 
1 1 1 14 7  2   o 1.269912  0.3865102 1.073801       1.656743  -0.3552049     3.470391  1.495611       1.885470  1.280417  0.5890937 1.259408  0.5005288 0.2100873E-01  0.7730203 
1 1 1 14 7  3   o 1.490217  0.4873258 0.3940448      3.414625  1.497351       5.000547  -0.5698665     4.673994  1.570763  0.7168372 1.409672  0.6603711 0.1610910      0.9746515 
1 1 1 14 7  4   o 1.891087  0.5419501 4.565416       2.155260  0.000000       0.000000  4.565416       2.155260  ?         ?         1.891087  0.5419501 ?              ?         
1 1 1 14 7  5   o 1.154636  0.3991647 -4.542461      3.032107  -6.089980      4.824821  -3.532368      3.898018  1.165912  0.5751530 1.143360  0.5536504 0.2255213E-01  0.7983294 
1 1 1 14 7  6   o 1.203004  0.5064573 0.9824908      2.074984  0.000000       0.000000  0.9824908      2.074984  ?         ?         1.203004  0.5064573 ?              ?         
1 1 1 14 7  7   o 1.427247  0.5694060 2.188259       2.448683  0.000000       0.000000  2.188259       2.448683  ?         ?         1.427247  0.5694060 ?              ?         
1 1 1 14 7  8   o 1.333703  0.3741798 1.514252       1.619261  -0.3494868     2.396964  3.078790       2.196151  1.098722  0.4994292 1.568684  0.5573263 -0.4699616     0.7483596 
1 1 1 14 7  9   o 1.733179  0.5226522 4.029513       3.175164  3.383640       5.271978  4.397141       3.977451  1.700846  0.7596042 1.765512  0.7180966 -0.6466568E-01 1.045304  
1 1 1 14 7  10  o 1.291915  0.5561395 1.131263       2.600525  0.000000       0.000000  1.131263       2.600525  ?         ?         1.291915  0.5561395 ?              ?         
1 1 1 14 7  11  o 2.292953  0.3971584 7.208567       1.964937  4.312934       2.981956  9.430747       2.612276  1.759012  0.6461104 2.826895  0.4620397 -1.067884      0.7943169 
1 1 1 14 7  12  f 2.420334  0.8208588 10.20330       4.737561  0.000000       0.000000  10.20330       4.737561  ?         ?         2.420334  0.8208588 ?              ?         
1 1 1 14 7  13  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 7  14  o 1.276145  0.3917548 0.9677529      1.929663  -9.187197      5.638758  2.314752       2.053659  1.147936  0.5751405 1.404355  0.5320722 -0.2564181     0.7835097 
1 1 1 14 7  15  o 1.891921  0.5234877 4.974906       3.192165  0.6618063      4.359715  9.959501       4.686820  1.420311  0.6558994 2.363530  0.8160599 -0.9432197     1.046975  
1 1 1 14 7  16  o 3.464260  0.4973383 17.71857       3.338690  19.33922       4.448842  15.62899       5.051634  3.850893  0.5776376 3.077627  0.8097631 0.7732663      0.9946766 
1 1 1 14 7  17  o 1.647207  0.5271620 3.278035       3.872644  -1.460677      7.556766  4.965821       4.509876  1.522580  0.7447092 1.771833  0.7463291 -0.2492532     1.054324  
1 1 1 14 7  18  o 2.191866  0.5538272 8.684627       3.348308  5.271663       4.959377  11.54346       4.538949  1.787845  0.7688042 2.595886  0.7973948 -0.8080417     1.107654  
1 1 1 14 7  19  o 1.499896  0.4722041 2.077214       2.890460  0.6915467      4.073255  3.482750       4.102355  1.382869  0.6369645 1.616923  0.6972682 -0.2340537     0.9444082 
1 1 1 14 7  20  o 1.399713  0.4477434 0.6497053      2.736272  3.649508       4.086613  -1.788103      3.683977  1.626217  0.6985528 1.173208  0.5602862 0.4530089      0.8954868 
1 1 1 14 7  21  o 1.730134  0.5699511 4.428488       4.963260  8.750642       6.923808  -0.1401011     7.118459  1.943563  0.8690742 1.516706  0.7376226 0.4268578      1.139902  
1 1 1 14 7  22  o 1.712507  0.5659590 3.654990       5.020385  -3.109700      7.025376  10.71451       7.176840  1.399650  0.6911240 2.025364  0.8964297 -0.6257137     1.131918  
1 1 1 14 7  23  o 1.785589  0.5011687 5.230979       3.640450  9.708219       4.201864  -8.246030      7.290101  2.302910  0.7730969 1.268269  0.6379668 1.034642       1.002337  
1 1 1 14 7  24  o 1.426998  0.6614392 1.929663       4.494697  1.929663       4.494697  0.000000       0.000000  1.426998  0.6614392 ?         ?         ?              ?         
1 1 1 14 7  25  o 1.448713  0.4858340 1.758671       3.443583  -0.1306438     4.151396  5.926212       6.165694  1.255310  0.5981838 1.642116  0.7657120 -0.3868061     0.9716680 
1 1 1 14 7  26  o 1.386966  0.4395870 1.997126       2.308638  5.105759       4.205795  0.6565191      2.761939  1.608895  0.6998745 1.165037  0.5320928 0.4438576      0.8791741 
1 1 1 14 7  27  o 1.521291  0.4605353 2.895381       3.011610  -3.819994      4.521671  8.249509       4.037460  1.094053  0.5427660 1.948530  0.7441614 -0.8544767     0.9210706 
1 1 1 14 7  28  o 1.010526  0.3460436 -1.179761      1.856807  -1.872498      3.896021  -0.9761699     2.112107  1.106262  0.5397076 0.9147903 0.4332441 0.1914716      0.6920872 
1 1 1 14 8  -22 o 1.663568  0.6605607 5.229979       3.281157  0.000000       0.000000  5.229979       3.281157  ?         ?         1.663568  0.6605607 ?              ?         
1 1 1 14 8  -21 o 1.402589  0.6076459 2.934202       3.144674  0.000000       0.000000  2.934202       3.144674  ?         ?         1.402589  0.6076459 ?              ?         
1 1 1 14 8  -20 o 2.069304  0.4876668 7.783674       2.364580  7.842289       3.356733  7.725938       3.331452  2.075670  0.6909282 2.062939  0.6883993 0.1273179E-01  0.9753335 
1 1 1 14 8  -19 o 1.313114  0.4049387 1.434533       2.195236  -1.581537      3.289015  3.857554       2.947975  1.076340  0.5180482 1.549888  0.6225170 -0.4735488     0.8098774 
1 1 1 14 8  -18 o 1.528560  0.4531678 3.384660       2.316132  5.141616       3.603675  2.148091       3.023252  1.698338  0.6861116 1.358783  0.5921950 0.3395555      0.9063355 
1 1 1 14 8  -17 o 1.868448  0.4676193 5.844054       2.285837  4.277581       3.400523  7.135352       3.087433  1.628282  0.6633202 2.108613  0.6593008 -0.4803306     0.9352387 
1 1 1 14 8  -16 o 2.400148  0.4753422 8.923927       2.374629  10.12355       3.508384  7.909741       3.225845  2.557882  0.6757066 2.242414  0.6687461 0.3154688      0.9506844 
1 1 1 14 8  -15 o 1.291037  0.4017407 1.216279       2.036787  0.3304981      2.983548  1.989395       2.787354  1.214886  0.5541475 1.367189  0.5818099 -0.1523031     0.8034813 
1 1 1 14 8  -14 o 1.497922  0.4307804 2.890891       2.062716  1.953019       3.052014  3.679521       2.798666  1.388560  0.6000980 1.607283  0.6181985 -0.2187237     0.8615607 
1 1 1 14 8  -13 o 1.084683  0.3543435 -1.014633      1.895359  -3.313483      2.797835  0.9351640      2.576686  0.9354950 0.4566087 1.233871  0.5419831 -0.2983765     0.7086869 
1 1 1 14 8  -12 o 1.140688  0.5263954 -0.3762161     2.800690  -0.3762161     2.800690  0.000000       0.000000  1.140688  0.5263954 ?         ?         ?              ?         
1 1 1 14 8  -11 o 1.228703  0.3946813 0.2568577      2.078500  0.8595394      3.232239  -0.1680804     2.714078  1.309686  0.5890895 1.147721  0.5254206 0.1619651      0.7893625 
1 1 1 14 8  -10 o 1.663950  0.4733194 3.738754       2.328313  5.379211       3.902558  2.832132       2.901218  1.822474  0.7214293 1.505426  0.6129148 0.3170481      0.9466387 
1 1 1 14 8  -9  o 1.647988  0.4245007 1.788495       2.100662  8.172088       3.518838  -1.746184      2.618434  2.291141  0.7018131 1.004835  0.4777673 1.286306       0.8490013 
1 1 1 14 8  -8  o 1.437350  0.4149232 1.703871       2.045692  4.548659       3.004912  -0.7534912     2.792810  1.760963  0.6483257 1.113737  0.5179951 0.6472254      0.8298464 
1 1 1 14 8  -7  o 0.9511256 0.4475050 -1.291119      2.186541  0.000000       0.000000  -1.291119      2.186541  ?         ?         0.9511256 0.4475050 ?              ?         
1 1 1 14 8  -6  o 1.645379  0.4924349 3.688767       2.952342  5.161313       3.660604  0.9483754      4.993726  1.816315  0.7046613 1.474443  0.6880561 0.3418714      0.9848698 
1 1 1 14 8  -5  o 1.384190  0.5710141 2.040921       2.559791  0.000000       0.000000  2.040921       2.559791  ?         ?         1.384190  0.5710141 ?              ?         
1 1 1 14 8  -4  o 1.287392  0.4154702 -0.6663350     2.510220  2.787651       3.605723  -3.914714      3.496757  1.537350  0.6581542 1.037433  0.5072424 0.4999170      0.8309403 
1 1 1 14 8  -3  o 1.301463  0.5889595 0.5983912      3.288387  0.5983912      3.288387  0.000000       0.000000  1.301463  0.5889595 ?         ?         ?              ?         
1 1 1 14 8  -2  o 1.476425  0.6758311 1.445661       4.488827  0.000000       0.000000  1.445661       4.488827  ?         ?         1.476425  0.6758311 ?              ?         
1 1 1 14 8  -1  o 1.397788  0.6578718 -0.8653376E-01 4.732465  -0.8653376E-01 4.732465  0.000000       0.000000  1.397788  0.6578718 ?         ?         ?              ?         
1 1 1 14 8  0   o 1.439214  0.4517744 1.656398       2.337588  1.334808       2.713907  2.580807       4.601242  1.311182  0.5662710 1.567246  0.7040863 -0.2560644     0.9035488 
1 1 1 14 8  1   o 1.242435  0.4081464 0.1906995      1.972123  -1.043368      4.919634  0.4269764      2.152653  1.362187  0.6496847 1.122683  0.4942101 0.2395043      0.8162928 
1 1 1 14 8  2   f 1.479045  0.4832943 1.229155       3.350828  1.050818       4.960426  1.378833       4.544428  1.482440  0.6897653 1.475651  0.6771391 0.6788254E-02  0.9665886 
1 1 1 14 8  3   o 2.179592  0.4359809 7.373823       2.123150  4.692059       3.893640  8.508635       2.532837  1.753015  0.7114342 2.606169  0.5041615 -0.8531539     0.8719618 
1 1 1 14 8  4   o 2.191061  0.6438789 6.972634       3.008239  6.972634       3.008239  0.000000       0.000000  2.191061  0.6438789 ?         ?         ?              ?         
1 1 1 14 8  5   o 1.397971  0.6351275 1.070579       3.870114  0.000000       0.000000  1.070579       3.870114  ?         ?         1.397971  0.6351275 ?              ?         
1 1 1 14 8  6   o 1.984024  0.5366223 6.379858       2.782011  8.105912       5.342160  5.737573       3.258769  2.035588  0.8305658 1.932460  0.6797165 0.1031276      1.073245  
1 1 1 14 8  7   o 1.434857  0.4689060 0.8899775      3.015306  2.083422       5.095487  0.2468448      3.740545  1.549381  0.7132016 1.320334  0.6089622 0.2290462      0.9378121 
1 1 1 14 8  8   f 1.558608  0.4724546 2.870891       2.344797  3.096921       5.215505  2.813632       2.625049  1.619838  0.7364578 1.497377  0.5920164 0.1224613      0.9449093 
1 1 1 14 8  9   o 1.452551  0.5928218 2.484187       2.722411  0.000000       0.000000  2.484187       2.722411  ?         ?         1.452551  0.5928218 ?              ?         
1 1 1 14 8  10  o 1.498321  0.5865892 2.855486       2.554331  0.000000       0.000000  2.855486       2.554331  ?         ?         1.498321  0.5865892 ?              ?         
1 1 1 14 8  11  o 1.780862  0.6148270 4.555863       2.660330  0.000000       0.000000  4.555863       2.660330  ?         ?         1.780862  0.6148270 ?              ?         
1 1 1 14 8  12  o 1.206016  0.5764562 -1.690140      3.917392  0.000000       0.000000  -1.690140      3.917392  ?         ?         1.206016  0.5764562 ?              ?         
1 1 1 14 8  13  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 8  14  o 1.109611  0.3888496 -6.062033      3.257802  -9.806177      4.654944  -2.467569      4.560949  0.9890640 0.4990616 1.230158  0.5964508 -0.2410938     0.7776992 
1 1 1 14 8  15  o 2.370331  0.6228893 12.35499       3.929137  12.99485       5.877134  11.83788       5.283439  2.374060  0.8999455 2.366602  0.8614305 0.7457972E-02  1.245779  
1 1 1 14 8  16  o 1.814474  0.5709664 4.341617       3.872177  15.05685       7.111041  -0.1747556     4.616652  2.296601  0.9499298 1.332348  0.6337537 0.9642527      1.141933  
1 1 1 14 8  17  o 1.464975  0.4077820 2.830834       2.098935  -2.164320      4.038569  4.679401       2.456805  1.159151  0.5618416 1.770800  0.5911672 -0.6116495     0.8155640 
1 1 1 14 8  18  o 1.783429  0.5501856 6.650617       3.422696  9.593966       7.231511  5.800913       3.885455  1.812384  0.8396885 1.754475  0.7111540 0.5790937E-01  1.100371  
1 1 1 14 8  19  f 1.673728  0.4602491 2.824884       2.980704  -5.733265      4.333053  10.51243       4.106749  1.028528  0.5136440 2.318927  0.7638630 -1.290398      0.9204981 
1 1 1 14 8  20  o 1.476327  0.6697591 3.565851       4.283874  3.565851       4.283874  0.000000       0.000000  1.476327  0.6697591 ?         ?         ?              ?         
1 1 1 14 8  21  o 1.404811  0.6392195 2.859678       3.939422  2.859678       3.939422  0.000000       0.000000  1.404811  0.6392195 ?         ?         ?              ?         
1 1 1 14 8  22  o 1.392696  0.6795558 1.974578       6.183559  1.974578       6.183559  0.000000       0.000000  1.392696  0.6795558 ?         ?         ?              ?         
1 1 1 14 9  -14 o 1.678225  0.4898642 5.674140       2.603415  6.533864       4.526587  5.249189       3.182441  1.679933  0.7284172 1.676516  0.6551918 0.3417015E-02  0.9797285 
1 1 1 14 9  -13 o 3.121876  0.4946256 17.39264       3.062595  14.69561       4.924625  19.09356       3.910853  2.541650  0.8364387 3.702103  0.5281935 -1.160452      0.9892513 
1 1 1 14 9  -12 o 1.333643  0.4026431 0.7013603      2.477036  -7.742494      4.102242  5.546634       3.107493  0.9261616 0.4674647 1.741125  0.6557153 -0.8149635     0.8052862 
1 1 1 14 9  -11 o 1.148501  0.5530781 -0.9803212     3.760878  0.000000       0.000000  -0.9803212     3.760878  ?         ?         1.148501  0.5530781 ?              ?         
1 1 1 14 9  -10 o 1.275032  0.5781011 1.498842       3.185702  0.000000       0.000000  1.498842       3.185702  ?         ?         1.275032  0.5781011 ?              ?         
1 1 1 14 9  -9  o 0.9771659 0.3386781 -2.803269      2.140226  -2.490313      3.520131  -2.986800      2.695703  1.052534  0.5133891 0.9017975 0.4418632 0.1507369      0.6773562 
1 1 1 14 9  -8  o 1.660247  0.5916786 4.320441       2.477048  0.000000       0.000000  4.320441       2.477048  ?         ?         1.660247  0.5916786 ?              ?         
1 1 1 14 9  -7  o 1.598740  0.7483208 5.117845       5.980613  0.000000       0.000000  5.117845       5.980613  ?         ?         1.598740  0.7483208 ?              ?         
1 1 1 14 9  -6  o 1.187023  0.3898942 0.2464684      2.199941  -0.9948878     3.810500  0.8671021      2.694334  1.178230  0.5646034 1.195815  0.5378596 -0.1758516E-01 0.7797884 
1 1 1 14 9  -5  o 1.041237  0.3557944 -2.046701      1.937519  0.5503562      3.565536  -3.134905      2.308019  1.257057  0.5848631 0.8254172 0.4053317 0.4316397      0.7115889 
1 1 1 14 9  -4  o 1.093650  0.3677191 -0.9921564     2.139086  -1.743701      3.605505  -0.5839364     2.657272  1.120650  0.5401371 1.066651  0.4991204 0.5399895E-01  0.7354382 
1 1 1 14 9  -3  o 1.225878  0.4134895 -0.6119236     2.752258  -1.012781      3.544156  -0.2940767E-02 4.368382  1.157341  0.5518322 1.294415  0.6159346 -0.1370748     0.8269789 
1 1 1 14 9  -2  o 1.213566  0.5246923 1.275794       2.335185  0.000000       0.000000  1.275794       2.335185  ?         ?         1.213566  0.5246923 ?              ?         
1 1 1 14 9  -1  o 1.475996  0.4604546 1.242366       2.054260  7.984373       4.857580  -0.2259968     2.266951  1.914325  0.7877877 1.037668  0.4769321 0.8766572      0.9209091 
1 1 1 14 9  0   o 2.613086  0.6228205 14.83563       3.831412  17.40266       5.857346  12.91583       5.065393  2.774594  0.9121739 2.451578  0.8482689 0.3230164      1.245641  
1 1 1 14 9  1   o 1.674508  0.4942190 4.488371       2.581115  3.375978       3.104600  6.978279       4.644813  1.514294  0.6271138 1.834723  0.7640275 -0.3204296     0.9884380 
1 1 1 14 9  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 9  3   o 1.476194  0.6709347 2.843276       4.324317  0.000000       0.000000  2.843276       4.324317  ?         ?         1.476194  0.6709347 ?              ?         
1 1 1 14 9  4   o 1.567994  0.4784013 3.605064       2.781596  1.425879       3.733175  6.324871       4.170618  1.339597  0.6143468 1.796391  0.7335183 -0.4567945     0.9568025 
1 1 1 14 9  5   o 1.184407  0.3777551 0.6730608      1.844749  1.439970       2.961853  0.1870046      2.357952  1.281241  0.5709870 1.087573  0.4947419 0.1936678      0.7555103 
1 1 1 14 9  6   o 1.246698  0.4110644 -0.6288109     2.789719  -6.417080      4.469213  3.066223       3.570804  1.029442  0.5152232 1.463954  0.6406564 -0.4345121     0.8221287 
1 1 1 14 9  7   o 1.294533  0.4397032 -0.4726964     3.190057  2.723131       5.056056  -2.586280      4.111780  1.462124  0.6855445 1.126942  0.5508034 0.3351820      0.8794064 
1 1 1 14 9  8   o 1.406859  0.4596866 2.114695       2.919654  0.8938911      3.681230  4.184804       4.793653  1.274183  0.5933132 1.539535  0.7023009 -0.2653518     0.9193732 
1 1 1 14 9  9   o 1.217395  0.3852674 0.7851218      1.984295  -0.9805921     2.720744  2.791564       2.900286  1.030680  0.4891676 1.404110  0.5953478 -0.3734300     0.7705349 
1 1 1 14 9  10  o 1.405593  0.6173609 2.823666       3.342633  0.000000       0.000000  2.823666       3.342633  ?         ?         1.405593  0.6173609 ?              ?         
1 1 1 14 9  11  o 1.890977  0.7388374 7.692655       4.046191  0.000000       0.000000  7.692655       4.046191  ?         ?         1.890977  0.7388374 ?              ?         
1 1 1 14 9  12  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 14 9  13  o 1.140448  0.3909215 -0.7078883     2.441461  -2.396201      5.387854  -0.2716357     2.738788  1.208173  0.5981574 1.072723  0.5034741 0.1354493      0.7818429 
1 1 1 14 9  14  o 1.395183  0.4706289 2.516478       3.638819  2.879237       5.439290  2.222605       4.895669  1.416600  0.6777024 1.373765  0.6532118 0.4283488E-01  0.9412578 
1 1 1 15 0  -44 o 1.373889  0.5325952 -0.3520556     4.156491  -7.517949      6.419252  4.821322       5.454267  0.8646314 0.6302637 1.883146  0.8587188 0.000000       0.000000  
1 1 1 15 0  -43 o 1.911226  0.6159755 3.990191       4.097948  -0.7924244     5.762085  8.884943       5.829244  1.341560  0.7231225 2.480892  0.9973952 0.000000       0.000000  
1 1 1 15 0  -42 o 1.090659  0.4361438 -3.635632      3.349319  -4.375181      5.413315  -3.176924      4.263320  1.119857  0.6406814 1.061461  0.5919569 0.000000       0.000000  
1 1 1 15 0  -41 o 1.575882  0.5520300 0.9036015      3.852406  -0.7812034     5.614082  2.402936       5.296065  1.420695  0.7432303 1.731070  0.8164295 0.000000       0.000000  
1 1 1 15 0  -40 o 2.079986  0.6439329 4.551506       4.018835  6.339072       5.731734  2.822879       5.636446  2.330954  0.9650446 1.829019  0.8528113 0.000000       0.000000  
1 1 1 15 0  -39 o 1.710896  0.8200611 1.664782       5.537230  1.664782       5.537230  0.000000       0.000000  1.710896  0.8200611 1.710896  0.8200611 0.000000       0.000000  
1 1 1 15 0  -38 o 0.9973195 0.5996531 -7.396210      5.310425  -7.396210      5.310425  0.000000       0.000000  0.9973195 0.5996531 0.9973195 0.5996531 0.000000       0.000000  
1 1 1 15 0  -37 o 1.603657  0.7894888 0.5486704      5.453726  0.5486704      5.453726  0.000000       0.000000  1.603657  0.7894888 1.603657  0.7894888 0.000000       0.000000  
1 1 1 15 0  -36 o 2.847721  1.049922  8.754450       5.725214  8.754450       5.725214  0.000000       0.000000  2.847721  1.049922  2.847721  1.049922  0.000000       0.000000  
1 1 1 15 0  -35 f 1.788778  0.8361124 1.850524       5.447373  1.850524       5.447373  0.000000       0.000000  1.788778  0.8361124 1.788778  0.8361124 0.000000       0.000000  
1 1 1 15 0  -34 o 3.426647  1.113472  11.85551       5.915964  11.85551       5.915964  0.000000       0.000000  3.426647  1.113472  3.426647  1.113472  0.000000       0.000000  
1 1 1 15 0  -33 o 1.474348  0.5272878 -2.079366      3.738911  2.158630       5.332308  -6.178208      5.244035  1.853430  0.8471109 1.095267  0.6281186 0.000000       0.000000  
1 1 1 15 0  -32 o 3.340152  0.7525501 11.23069       4.118061  8.038228       5.822803  14.42537       5.824833  2.797507  1.048421  3.882797  1.079880  0.000000       0.000000  
1 1 1 15 0  -31 o 1.790958  0.5822192 0.6999435E-01  3.786850  5.747324       5.374026  -5.529361      5.336994  2.432009  0.9665030 1.149907  0.6494527 0.000000       0.000000  
1 1 1 15 0  -30 o 1.966792  0.6156732 2.143639       3.838475  5.923196       5.455923  -1.560667      5.401337  2.474163  0.9780115 1.459420  0.7481359 0.000000       0.000000  
1 1 1 15 0  -29 o 2.919566  1.054870  8.305746       5.654383  8.305746       5.654383  0.000000       0.000000  2.919566  1.054870  2.919566  1.054870  0.000000       0.000000  
1 1 1 15 0  -28 o 2.156512  0.9131988 3.656101       5.342566  3.656101       5.342566  0.000000       0.000000  2.156512  0.9131988 2.156512  0.9131988 0.000000       0.000000  
1 1 1 15 0  -27 o 2.243402  0.8977163 4.048634       4.687620  4.048634       4.687620  0.000000       0.000000  2.243402  0.8977163 2.243402  0.8977163 0.000000       0.000000  
1 1 1 15 0  -26 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -25 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -23 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -22 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -21 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -20 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -17 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 0  5   o 2.785064  0.9873711 6.161721       4.869225  0.000000       0.000000  6.161721       4.869225  2.785064  0.9873711 2.785064  0.9873711 0.000000       0.000000  
1 1 1 15 0  6   o 1.922204  0.8565644 1.183111       5.180240  0.000000       0.000000  1.183111       5.180240  1.922204  0.8565644 1.922204  0.8565644 0.000000       0.000000  
1 1 1 15 0  7   o 3.614722  1.203523  11.16436       6.960202  0.000000       0.000000  11.16436       6.960202  3.614722  1.203523  3.614722  1.203523  0.000000       0.000000  
1 1 1 15 0  8   o 3.568726  0.6280050 11.66596       3.792962  5.074002       5.495155  17.66436       5.241918  2.583177  0.9981577 4.554275  0.7623925 0.000000       0.000000  
1 1 1 15 0  9   o 3.872759  0.9893079 12.49528       5.245211  0.000000       0.000000  12.49528       5.245211  3.872759  0.9893079 3.872759  0.9893079 0.000000       0.000000  
1 1 1 15 0  10  o 2.185019  0.8977984 3.074457       4.897150  0.000000       0.000000  3.074457       4.897150  2.185019  0.8977984 2.185019  0.8977984 0.000000       0.000000  
1 1 1 15 0  11  o 3.882884  1.001769  12.65538       5.328603  0.000000       0.000000  12.65538       5.328603  3.882884  1.001769  3.882884  1.001769  0.000000       0.000000  
1 1 1 15 0  12  o 3.653796  0.9210685 11.12350       4.604185  0.000000       0.000000  11.12350       4.604185  3.653796  0.9210685 3.653796  0.9210685 0.000000       0.000000  
1 1 1 15 0  13  o 3.262902  1.040572  8.999825       5.152632  0.000000       0.000000  8.999825       5.152632  3.262902  1.040572  3.262902  1.040572  0.000000       0.000000  
1 1 1 15 0  14  o 0.9643487 0.5643761 -7.516800      4.537449  0.000000       0.000000  -7.516800      4.537449  0.9643487 0.5643761 0.9643487 0.5643761 0.000000       0.000000  
1 1 1 15 0  15  o 1.739684  0.7993306 0.6585378      4.801416  0.000000       0.000000  0.6585378      4.801416  1.739684  0.7993306 1.739684  0.7993306 0.000000       0.000000  
1 1 1 15 0  16  o 1.874068  0.5708142 1.407180       3.291142  -3.718561      5.207547  4.816051       4.246783  1.319174  0.7010219 2.428962  0.9010458 0.000000       0.000000  
1 1 1 15 0  17  o 1.323590  0.4901150 -3.523709      3.459599  -0.9093077     5.070518  -5.800876      4.732206  1.560994  0.7651258 1.086186  0.6127263 0.000000       0.000000  
1 1 1 15 0  18  o 2.505901  0.6839504 5.330835       3.719673  3.551104       5.424866  6.910003       5.110061  2.204255  0.9264536 2.807546  1.006398  0.000000       0.000000  
1 1 1 15 0  19  o 1.130719  0.6232556 -4.657137      4.563586  0.000000       0.000000  -4.657137      4.563586  1.130719  0.6232556 1.130719  0.6232556 0.000000       0.000000  
1 1 1 15 0  20  o 1.866651  0.5731522 18.20374       3.783817  27.85039       6.058201  12.03368       4.845067  0.000000  0.6440018 3.733302  0.9483014 0.000000       0.000000  
1 1 1 15 0  21  o 2.954590  0.7016584 7.889180       3.575151  5.646265       5.531613  9.498217       4.685203  2.579101  0.9994184 3.330079  0.9851197 0.000000       0.000000  
1 1 1 15 0  22  o 1.433759  0.5163170 -2.723454      3.595184  -0.2130851E-03 5.195496  -5.225534      4.980060  1.695552  0.8039966 1.171966  0.6480144 0.000000       0.000000  
1 1 1 15 0  23  o 2.985135  0.3738114 7.552578       1.856676  7.552578       1.856676  0.000000       0.000000  2.985135  0.3738114 2.985135  0.3738114 0.000000       0.000000  
1 1 1 15 0  24  o 3.700500  1.099292  12.03423       5.824219  12.03423       5.824219  0.000000       0.000000  3.700500  1.099292  3.700500  1.099292  0.000000       0.000000  
1 1 1 15 0  25  o 2.028254  0.8655803 2.565152       4.869339  2.565152       4.869339  0.000000       0.000000  2.028254  0.8655803 2.028254  0.8655803 0.000000       0.000000  
1 1 1 15 0  26  o 0.8263175 0.3886414 -0.2142927     1.192948  -0.2142927     1.192948  0.000000       0.000000  0.8263175 0.3886414 0.8263175 0.3886414 0.000000       0.000000  
1 1 1 15 0  27  o 3.474148  1.052474  10.77907       5.303982  10.77907       5.303982  0.000000       0.000000  3.474148  1.052474  3.474148  1.052474  0.000000       0.000000  
1 1 1 15 0  28  o 1.587517  0.4948280 1.410876       1.453269  0.4348429      5.700799  1.478713       1.502924  1.738353  0.8326831 1.436682  0.5348437 0.000000       0.000000  
1 1 1 15 0  29  o 1.448357  0.2770398 1.833981       0.8305614 3.320619       1.107593  -0.7600816E-01 1.255432  2.019537  0.3772660 0.8771770 0.4058011 0.000000       0.000000  
1 1 1 15 0  30  o 0.7294316 0.2423637 -0.2982460     0.6603682 -0.8479807     0.9037004 0.3316521      0.9673485 0.5495101 0.2920212 0.9093531 0.3868904 0.000000       0.000000  
1 1 1 15 0  31  o 0.000000  0.2396801 9.204932       1.350941  9.619945       1.973030  8.838642       1.853597  0.000000  0.3419483 0.000000  0.3359429 0.000000       0.000000  
1 1 1 15 0  32  o 2.260111  0.3743850 4.264664       1.303784  6.694855       1.948448  2.294345       1.754433  2.811398  0.4527937 1.708824  0.5963508 0.000000       0.000000  
1 1 1 15 0  33  o 1.632122  0.3918031 3.100809       1.546811  -7.490798      5.013729  4.214983       1.626135  0.9953216 0.5863366 2.268922  0.5198539 0.000000       0.000000  
1 1 1 15 0  34  o 2.684640  0.3860011 6.050394       1.445010  6.136636       2.273431  5.991935       1.871746  2.701228  0.6087946 2.668052  0.4747174 0.000000       0.000000  
1 1 1 15 0  35  o 1.622488  0.3353177 8.173884       1.582869  10.47548       2.417078  6.445701       2.094456  0.4858881 0.4166968 2.759087  0.5254671 0.000000       0.000000  
1 1 1 15 0  36  o 2.932461  0.3283106 7.481614       1.453432  6.658058       2.142037  8.184294       1.978603  2.796614  0.5290481 3.068308  0.3889209 0.000000       0.000000  
1 1 1 15 0  37  o 1.972525  0.5624606 2.680388       1.725615  5.185934       5.914719  2.447281       1.804103  2.207402  0.9482626 1.737648  0.6051823 0.000000       0.000000  
1 1 1 15 0  38  o 0.9667413 0.3824337 -0.7105147     1.511465  -7.852210      5.800879  -0.1903473     1.565542  1.004825  0.6250591 0.9286579 0.4408210 0.000000       0.000000  
1 1 1 15 0  39  o 1.985194  0.6239386 3.805588       3.868021  4.255499       5.211234  3.253627       5.772073  2.059542  0.8875196 1.910846  0.8772153 0.000000       0.000000  
1 1 1 15 0  40  o 1.311985  0.4860891 -1.850721      1.731359  3.838784       5.988547  -2.369657      1.808594  1.956753  0.8959728 0.6672182 0.3773106 0.000000       0.000000  
1 1 1 15 0  41  o 2.712621  0.6927841 7.398136       3.948464  15.79519       6.224918  1.745392       5.107398  3.779728  1.139545  1.645514  0.7881855 0.000000       0.000000  
1 1 1 15 0  42  o 1.301600  0.4424370 0.7124090      1.698166  0.7810891      1.812847  0.2205168      4.851548  1.192336  0.5187041 1.410864  0.7169017 0.000000       0.000000  
1 1 1 15 0  43  o 1.168561  0.4090515 0.4475182      1.668398  0.8648828      1.777259  -2.649687      4.841478  1.196021  0.5168715 1.141101  0.6341423 0.000000       0.000000  
1 1 1 15 0  44  o 2.370117  0.5741358 19.16326       4.372291  6.725056       6.048431  32.77670       6.327727  2.080715  0.9263725 2.659519  0.6784996 0.000000       0.000000  
1 1 1 15 1  -42 o 1.155540  0.3980405 -0.9479210     2.607039  -1.119764      3.015728  -0.4396646     5.186423  1.047356  0.5019934 1.263723  0.6178574 -0.2163668     0.7960811 
1 1 1 15 1  -41 o 0.9998672 0.3463498 -2.680180      2.275383  -2.505327      2.894153  -2.963188      3.682014  0.9563926 0.4662775 1.043342  0.5122676 -0.8694917E-01 0.6926997 
1 1 1 15 1  -40 o 1.037409  0.3553334 -2.222819      2.201118  -3.040982      2.853909  -1.021581      3.458076  0.9354391 0.4575587 1.139380  0.5437715 -0.2039405     0.7106669 
1 1 1 15 1  -39 o 1.864872  0.5160805 6.661469       3.139619  8.115300       3.685060  2.811672       5.996617  2.171201  0.7239878 1.558542  0.7356616 0.6126587      1.032161  
1 1 1 15 1  -38 o 1.478523  0.4842776 -0.3980100E-01 2.682718  -2.064004      3.017988  7.582397       5.856399  1.048595  0.5024796 1.908450  0.8280179 -0.8598559     0.9685553 
1 1 1 15 1  -37 o 1.554683  0.4742095 2.991602       2.573869  3.569851       2.853094  0.4636073      5.965498  1.609693  0.6227694 1.499673  0.7153019 0.1100193      0.9484190 
1 1 1 15 1  -36 f 2.768947  0.6667925 11.07586       3.648515  11.07586       3.648515  0.000000       0.000000  2.768947  0.6667925 ?         ?         ?              ?         
1 1 1 15 1  -35 o 2.394934  0.5718755 8.138144       2.765454  6.307083       3.101307  15.24518       6.109947  2.062046  0.6627448 2.727822  0.9321670 -0.6657760     1.143751  
1 1 1 15 1  -34 o 1.442925  0.4502368 1.568285       2.485632  0.9457660      3.193945  2.524345       3.958165  1.336005  0.5943364 1.549845  0.6764740 -0.2138407     0.9004737 
1 1 1 15 1  -33 o 1.900564  0.5083023 5.238399       2.719024  3.278221       3.683969  7.583901       4.029825  1.627303  0.6792741 2.173826  0.7563540 -0.5465239     1.016605  
1 1 1 15 1  -32 o 2.665506  0.4510159 10.43519       2.802975  15.56479       3.796914  4.291557       4.155294  3.564403  0.5326157 1.766609  0.7279986 1.797794       0.9020318 
1 1 1 15 1  -31 o 2.492474  0.6787362 8.727244       3.474765  8.727244       3.474765  0.000000       0.000000  2.492474  0.6787362 ?         ?         ?              ?         
1 1 1 15 1  -30 o 1.328619  0.4537251 -3.401264      3.649869  -4.541738      5.199396  -2.293280      5.124801  1.282616  0.6252466 1.374621  0.6576720 -0.9200454E-01 0.9074501 
1 1 1 15 1  -29 o 1.130354  0.3956876 -6.613552      3.234430  -6.087474      5.042468  -6.981316      4.216026  1.205895  0.5935410 1.054812  0.5234346 0.1510832      0.7913752 
1 1 1 15 1  -28 o 1.508232  0.6756335 1.242520       4.204798  0.000000       0.000000  1.242520       4.204798  ?         ?         1.508232  0.6756335 ?              ?         
1 1 1 15 1  -27 o 1.498138  0.4609869 1.640562       2.520137  1.751490       3.149232  1.443028       4.202459  1.461283  0.6200251 1.534992  0.6823524 -0.7370865E-01 0.9219739 
1 1 1 15 1  -26 o 1.229229  0.4196532 -2.847085      2.693720  -2.697331      3.126767  -3.278195      5.305185  1.080037  0.5158980 1.378421  0.6620306 -0.2983845     0.8393065 
1 1 1 15 1  -25 o 1.475897  0.4656494 0.5796474      2.832793  1.849790       3.554690  -1.630785      4.689365  1.544910  0.6572255 1.406885  0.6598274 0.1380252      0.9312989 
1 1 1 15 1  -24 o 3.442541  0.4923063 15.31852       3.030656  15.66415       3.618076  14.50570       5.548432  3.725567  0.4855738 3.159514  0.8565512 0.5660529      0.9846125 
1 1 1 15 1  -23 o 2.081838  0.6817793 5.490162       3.273320  5.490162       3.273320  0.000000       0.000000  2.081838  0.6817793 ?         ?         ?              ?         
1 1 1 15 1  -22 o 1.827425  0.7186683 3.612625       3.849187  3.612625       3.849187  0.000000       0.000000  1.827425  0.7186683 ?         ?         ?              ?         
1 1 1 15 1  -21 o 4.053695  0.5390971 18.61919       4.370670  18.61919       4.370670  0.000000       0.000000  4.053695  0.5390971 ?         ?         ?              ?         
1 1 1 15 1  -20 o 3.350777  0.6288319 13.45474       4.059368  13.45474       4.059368  0.000000       0.000000  3.350777  0.6288319 ?         ?         ?              ?         
1 1 1 15 1  -19 o 2.100585  0.7238576 5.516433       3.686701  5.516433       3.686701  0.000000       0.000000  2.100585  0.7238576 ?         ?         ?              ?         
1 1 1 15 1  -18 o 2.106009  0.7170724 5.569888       3.615436  5.569888       3.615436  0.000000       0.000000  2.106009  0.7170724 ?         ?         ?              ?         
1 1 1 15 1  -17 o 1.618826  0.6576266 2.306893       3.330606  2.306893       3.330606  0.000000       0.000000  1.618826  0.6576266 ?         ?         ?              ?         
1 1 1 15 1  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -8  o 1.309503  0.5711245 0.2597751      2.816427  0.2597751      2.816427  0.000000       0.000000  1.309503  0.5711245 ?         ?         ?              ?         
1 1 1 15 1  -7  o 2.853813  0.4390647 8.806495       2.506017  8.806495       2.506017  0.000000       0.000000  2.853813  0.4390647 ?         ?         ?              ?         
1 1 1 15 1  -6  o 1.832025  0.5178561 3.845395       1.981742  3.845395       1.981742  0.000000       0.000000  1.832025  0.5178561 ?         ?         ?              ?         
1 1 1 15 1  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  -2  o 1.223001  0.4653977 1.266254       1.575576  1.266254       1.575576  0.000000       0.000000  1.223001  0.4653977 ?         ?         ?              ?         
1 1 1 15 1  -1  o 1.844880  0.4860131 3.841008       1.818289  3.841008       1.818289  0.000000       0.000000  1.844880  0.4860131 ?         ?         ?              ?         
1 1 1 15 1  0   o 3.079830  0.3644032 9.964084       2.244600  9.964084       2.244600  0.000000       0.000000  3.079830  0.3644032 ?         ?         ?              ?         
1 1 1 15 1  1   o 1.580912  0.4720033 2.769690       1.606309  2.769690       1.606309  0.000000       0.000000  1.580912  0.4720033 ?         ?         ?              ?         
1 1 1 15 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 1  6   o 1.901126  0.5724506 2.888927       3.802204  3.013642       5.053709  2.726251       5.771819  1.884450  0.7917086 1.917802  0.8270409 -0.3335166E-01 1.144901  
1 1 1 15 1  7   o 1.568169  0.4699640 1.173520       2.692562  3.012003       3.264274  -2.740271      4.762726  1.725571  0.6665442 1.410768  0.6627093 0.3148026      0.9399281 
1 1 1 15 1  8   o 3.971015  0.5882003 20.15288       4.415964  24.22297       7.241297  17.74303       5.571969  4.222255  0.8857790 3.719775  0.7741538 0.5024793      1.176401  
1 1 1 15 1  9   o 1.503067  0.4925045 -2.015443      3.648189  -6.798893      6.036823  0.7365420      4.578897  1.390813  0.6770517 1.615322  0.7154326 -0.2245090     0.9850090 
1 1 1 15 1  10  f 1.117825  0.3906428 -7.474629      3.110989  -6.735088      3.976142  -8.641964      4.995497  1.067205  0.5256220 1.168445  0.5780387 -0.1012405     0.7812856 
1 1 1 15 1  11  o 1.825514  0.4983899 -0.1866216E-01 2.892206  9.362599       5.064317  -4.559275      3.523283  2.572040  0.8483048 1.078988  0.5234013 1.493052       0.9967798 
1 1 1 15 1  12  o 2.712655  0.4725241 10.77726       3.172149  1.605137       5.541918  15.24667       3.868569  1.763095  0.7836766 3.662215  0.5281734 -1.899120      0.9450482 
1 1 1 15 1  13  o 2.105090  0.8507185 5.659399       5.542222  0.000000       0.000000  5.659399       5.542222  ?         ?         2.105090  0.8507185 ?              ?         
1 1 1 15 1  14  o 1.793719  0.5106777 2.990572       3.116628  -1.708323      5.222310  5.589909       3.884150  1.505414  0.7028840 2.082024  0.7410269 -0.5766100     1.021355  
1 1 1 15 1  15  o 2.046397  0.5171770 5.494267       2.904563  1.499624       5.377319  7.139886       3.451369  1.735468  0.7716479 2.357326  0.6888018 -0.6218574     1.034354  
1 1 1 15 1  16  o 1.871205  0.4989275 4.034357       2.552721  3.278852       3.495241  4.898018       3.737066  1.753558  0.6862674 1.988852  0.7243975 -0.2352937     0.9978551 
1 1 1 15 1  17  o 1.421366  0.4452164 0.2237279      2.503440  0.2505722      3.670713  0.2003839      3.423046  1.442952  0.6397550 1.399781  0.6193417 0.4317105E-01  0.8904328 
1 1 1 15 1  18  o 2.702389  0.5535264 8.762822       3.534078  16.61822       5.542315  3.380219       4.587786  3.547816  0.8001596 1.856963  0.7650559 1.690853       1.107053  
1 1 1 15 1  19  o 1.546801  0.4884871 0.4163863      2.855627  0.4064727      5.278218  0.4204889      3.395477  1.670838  0.7520430 1.422764  0.6236263 0.2480739      0.9769741 
1 1 1 15 1  20  o 1.853292  0.7662277 3.275235       4.623692  3.275235       4.623692  0.000000       0.000000  1.853292  0.7662277 ?         ?         ?              ?         
1 1 1 15 1  21  o 2.386499  0.5716984 7.701633       3.208514  7.120462       5.555764  7.992461       3.930158  2.292202  0.8735315 2.480796  0.7377663 -0.1885936     1.143397  
1 1 1 15 1  22  o 2.004297  0.5604681 3.070071       3.929801  9.273855       5.395315  -3.940503      5.735420  2.542862  0.8757080 1.465732  0.6997381 1.077130       1.120936  
1 1 1 15 1  23  o 2.559155  0.6436290 9.872219       4.143369  9.166976       5.740057  10.63944       5.986956  2.480351  0.8986387 2.637959  0.9216731 -0.1576078     1.287258  
1 1 1 15 1  24  o 2.440136  0.4460180 5.014589       1.330971  11.41558       4.963137  4.518585       1.381576  2.816681  0.8268437 2.063592  0.3347503 0.7530882      0.8920360 
1 1 1 15 1  25  o 2.539929  0.2575739 6.823429       1.279119  7.651806       2.078225  6.318244       1.622944  2.646262  0.3926719 2.433596  0.3334458 0.2126660      0.5151478 
1 1 1 15 1  26  o 2.274956  0.3084667 5.766950       1.318229  6.367566       2.231586  5.445042       1.633734  2.312021  0.4973628 2.237890  0.3650167 0.7413197E-01  0.6169335 
1 1 1 15 1  27  o 1.486320  0.4196699 2.020746       1.411684  3.005151       3.966344  1.877957       1.510601  1.664315  0.7004160 1.308325  0.4625027 0.3559901      0.8393399 
1 1 1 15 1  28  o 2.886251  0.2316272 9.413822       1.190081  7.853899       2.132820  10.11908       1.434089  2.650790  0.4022989 3.121712  0.2296959 -0.4709225     0.4632544 
1 1 1 15 1  29  o 2.159287  0.3005354 5.456298       1.276305  2.888047       1.758628  8.314281       1.855176  1.547226  0.4992572 2.771348  0.3347063 -1.224123      0.6010708 
1 1 1 15 1  30  o 1.119678  0.2960246 1.227134       0.8816777 1.176632       1.400209  1.260313       1.134928  1.130127  0.4365456 1.109228  0.3999376 0.2089942E-01  0.5920491 
1 1 1 15 1  31  o 1.378016  0.3946040 1.301303       1.372164  0.7488369      1.523167  3.680506       3.160899  1.067093  0.4403676 1.688939  0.6549242 -0.6218461     0.7892081 
1 1 1 15 1  32  o 2.241815  0.5131335 7.362484       2.822197  4.154658       3.826016  11.19096       4.179786  1.747993  0.7066841 2.735637  0.7441917 -0.9876434     1.026267  
1 1 1 15 1  33  o 2.113231  0.3707487 6.833481       1.675352  8.083241       1.891922  2.292966       3.606139  2.708762  0.3492226 1.517700  0.6541116 1.191062       0.7414975 
1 1 1 15 1  34  o 1.808158  0.3130638 4.015629       1.078821  3.678489       1.912112  4.173066       1.306654  1.696733  0.5168810 1.919582  0.3533694 -0.2228491     0.6261277 
1 1 1 15 1  35  o 1.055539  0.2978398 0.9627944      0.9309582 0.4912517      1.644399  1.185221       1.129379  1.035486  0.4439126 1.075592  0.3972100 -0.4010606E-01 0.5956796 
1 1 1 15 1  36  o 1.891010  0.4207795 4.536425       1.476166  5.784151       3.790972  4.313427       1.602659  1.892165  0.7214576 1.889856  0.4332671 0.2309322E-02  0.8415589 
1 1 1 15 1  37  o 1.590707  0.4835418 1.075874       1.280931  10.47150       5.802476  0.5945377      1.313333  2.205562  0.8775890 0.9758511 0.4063104 1.229711       0.9670836 
1 1 1 15 1  38  o 1.548463  0.3473134 3.503508       1.493819  -2.075079      3.585777  4.674995       1.643199  1.135356  0.5450209 1.961570  0.4306490 -0.8262141     0.6946268 
1 1 1 15 1  39  o 1.762786  0.4231755 4.807712       1.814112  3.284359       3.950857  5.214697       2.042116  1.541854  0.6743397 1.983718  0.5114450 -0.4418641     0.8463510 
1 1 1 15 1  40  o 1.008379  0.3225482 0.6141289E-01  1.383913  -0.4500641E-01 1.853034  0.1956329      2.081047  0.9736941 0.4412395 1.043063  0.4705923 -0.6936896E-01 0.6450965 
1 1 1 15 1  41  o 1.730096  0.3920739 4.276470       1.560404  2.914353       2.016154  6.311150       2.464135  1.424177  0.5297654 2.036016  0.5781319 -0.6118395     0.7841479 
1 1 1 15 1  42  o 1.076953  0.3165747 0.5570331      1.150586  2.586247       1.902179  -0.6137843     1.444881  1.354822  0.5123701 0.7990846 0.3719611 0.5557372      0.6331494 
1 1 1 15 2  -40 o 1.663262  0.4864271 5.613090       2.594547  5.571287       2.843713  5.820763       6.338307  1.778919  0.6339606 1.547605  0.7379290 0.2313139      0.9728542 
1 1 1 15 2  -39 o 1.293887  0.4356541 1.017452       2.493251  0.7608074      2.723783  2.343958       6.192431  1.164644  0.5305495 1.423130  0.6911550 -0.2584864     0.8713083 
1 1 1 15 2  -38 f 1.420134  0.4789338 0.3550633      3.088878  -2.194043      3.560576  8.109306       6.210063  1.080569  0.5246264 1.759698  0.8014221 -0.6791286     0.9578676 
1 1 1 15 2  -37 o 1.197091  0.4151879 -1.751100      2.613958  -1.843297      2.894743  -1.343823      6.084106  1.025168  0.4914806 1.369014  0.6693063 -0.3438464     0.8303759 
1 1 1 15 2  -36 o 2.253971  0.6568511 7.704328       3.142329  7.704328       3.142329  0.000000       0.000000  2.253971  0.6568511 ?         ?         ?              ?         
1 1 1 15 2  -35 o 1.410361  0.5981362 2.106491       2.928595  2.106491       2.928595  0.000000       0.000000  1.410361  0.5981362 ?         ?         ?              ?         
1 1 1 15 2  -34 o 1.635946  0.5032289 3.599185       2.995485  4.080398       3.445820  2.110643       6.060451  1.679745  0.6736114 1.592146  0.7478001 0.8759868E-01  1.006458  
1 1 1 15 2  -33 o 2.687778  0.6548717 10.31049       3.487943  10.31049       3.487943  0.000000       0.000000  2.687778  0.6548717 ?         ?         ?              ?         
1 1 1 15 2  -32 o 2.136371  0.4658357 7.853843       2.784791  10.18802       3.203135  0.6276689      5.635894  2.757908  0.5979523 1.514833  0.7144679 1.243075       0.9316713 
1 1 1 15 2  -31 o 1.968180  0.5244963 5.261847       2.380506  4.456489       2.645841  8.683858       5.453937  1.797137  0.6134219 2.139224  0.8509401 -0.3420866     1.048993  
1 1 1 15 2  -30 o 1.431425  0.4448831 1.635712       2.315002  2.526638       2.510931  -3.413999      5.977879  1.477691  0.5806634 1.385158  0.6741765 0.9253240E-01  0.8897662 
1 1 1 15 2  -29 o 1.433197  0.4760149 -0.8834588     2.916119  3.475981       5.819566  -2.345065      3.369694  1.742263  0.7864162 1.124131  0.5365726 0.6181322      0.9520298 
1 1 1 15 2  -28 o 2.760850  0.8035780 12.00110       4.705565  0.000000       0.000000  12.00110       4.705565  ?         ?         2.760850  0.8035780 ?              ?         
1 1 1 15 2  -27 o 1.756456  0.7820392 3.499004       5.542157  0.000000       0.000000  3.499004       5.542157  ?         ?         1.756456  0.7820392 ?              ?         
1 1 1 15 2  -26 o 2.158023  0.5394168 7.051721       2.882706  6.347147       3.812019  7.992812       4.405630  2.068446  0.7343358 2.247601  0.7903371 -0.1791546     1.078834  
1 1 1 15 2  -25 o 2.227219  0.5764935 6.701661       3.166884  4.135840       3.770405  12.84789       5.835515  1.772129  0.7066985 2.682309  0.9110193 -0.9101797     1.152987  
1 1 1 15 2  -24 o 1.536013  0.6408738 2.327531       3.277089  2.327531       3.277089  0.000000       0.000000  1.536013  0.6408738 ?         ?         ?              ?         
1 1 1 15 2  -23 o 1.128457  0.5370275 -2.450587      3.322827  -2.450587      3.322827  0.000000       0.000000  1.128457  0.5370275 ?         ?         ?              ?         
1 1 1 15 2  -22 o 0.8732725 0.4362707 -7.000260      3.139081  -7.000260      3.139081  0.000000       0.000000  0.8732725 0.4362707 ?         ?         ?              ?         
1 1 1 15 2  -21 o 1.374881  0.6101500 0.4001675      3.346497  0.4001675      3.346497  0.000000       0.000000  1.374881  0.6101500 ?         ?         ?              ?         
1 1 1 15 2  -20 o 3.877337  0.5068964 17.13203       3.930816  17.13203       3.930816  0.000000       0.000000  3.877337  0.5068964 ?         ?         ?              ?         
1 1 1 15 2  -19 f 2.317861  0.6870902 6.910340       3.412878  6.910340       3.412878  0.000000       0.000000  2.317861  0.6870902 ?         ?         ?              ?         
1 1 1 15 2  -18 o 1.628526  0.6486669 2.521533       3.173167  2.521533       3.173167  0.000000       0.000000  1.628526  0.6486669 ?         ?         ?              ?         
1 1 1 15 2  -17 o 1.328260  0.5775980 0.4089054      2.862603  0.4089054      2.862603  0.000000       0.000000  1.328260  0.5775980 ?         ?         ?              ?         
1 1 1 15 2  -16 o 2.298486  0.6263835 6.448399       2.958090  6.448399       2.958090  0.000000       0.000000  2.298486  0.6263835 ?         ?         ?              ?         
1 1 1 15 2  -15 o 2.256082  0.6441002 6.257481       3.050033  6.257481       3.050033  0.000000       0.000000  2.256082  0.6441002 ?         ?         ?              ?         
1 1 1 15 2  -14 o 1.397084  0.5754947 1.307308       2.595442  1.307308       2.595442  0.000000       0.000000  1.397084  0.5754947 ?         ?         ?              ?         
1 1 1 15 2  -13 o 1.995975  0.5824406 4.746675       2.469241  4.746675       2.469241  0.000000       0.000000  1.995975  0.5824406 ?         ?         ?              ?         
1 1 1 15 2  -12 o 1.848093  0.5856743 4.030697       2.428476  4.030697       2.428476  0.000000       0.000000  1.848093  0.5856743 ?         ?         ?              ?         
1 1 1 15 2  -11 o 0.8572451 0.4087598 -2.161744      1.945030  -2.161744      1.945030  0.000000       0.000000  0.8572451 0.4087598 ?         ?         ?              ?         
1 1 1 15 2  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 2  -9  o 3.522745  0.3973332 13.36917       2.799407  13.36917       2.799407  0.000000       0.000000  3.522745  0.3973332 ?         ?         ?              ?         
1 1 1 15 2  -8  o 1.903116  0.5645103 4.325243       2.303206  4.325243       2.303206  0.000000       0.000000  1.903116  0.5645103 ?         ?         ?              ?         
1 1 1 15 2  -7  o 1.253044  0.5113298 1.059511       2.025045  1.059511       2.025045  0.000000       0.000000  1.253044  0.5113298 ?         ?         ?              ?         
1 1 1 15 2  -6  o 1.322150  0.5669278 0.7014753      2.683092  0.7014753      2.683092  0.000000       0.000000  1.322150  0.5669278 ?         ?         ?              ?         
1 1 1 15 2  -5  o 1.914118  0.6245908 4.465010       2.748132  4.465010       2.748132  0.000000       0.000000  1.914118  0.6245908 ?         ?         ?              ?         
1 1 1 15 2  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 2  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 2  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 2  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 2  0   o 2.910920  0.3740641 9.066749       2.177742  9.066749       2.177742  0.000000       0.000000  2.910920  0.3740641 ?         ?         ?              ?         
1 1 1 15 2  1   o 1.902623  0.4737144 4.166770       1.795646  4.166770       1.795646  0.000000       0.000000  1.902623  0.4737144 ?         ?         ?              ?         
1 1 1 15 2  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 2  3   o 5.048950  0.6770443 31.35428       6.836726  0.000000       0.000000  31.35428       6.836726  ?         ?         5.048950  0.6770443 ?              ?         
1 1 1 15 2  4   o 7.615082  0.5740298 67.58633       8.742568  0.000000       0.000000  67.58633       8.742568  ?         ?         7.615082  0.5740298 ?              ?         
1 1 1 15 2  5   o 1.675462  0.6910185 2.526402       3.747758  0.000000       0.000000  2.526402       3.747758  ?         ?         1.675462  0.6910185 ?              ?         
1 1 1 15 2  6   o 1.292419  0.6032211 -1.905647      3.840928  0.000000       0.000000  -1.905647      3.840928  ?         ?         1.292419  0.6032211 ?              ?         
1 1 1 15 2  7   o 2.254214  0.5605344 6.553354       3.431104  10.37019       4.824718  2.647927       4.880390  2.721967  0.8192376 1.786461  0.7652743 0.9355057      1.121069  
1 1 1 15 2  8   o 2.933644  0.5919690 12.10656       3.644232  12.08216       5.118867  12.13165       5.189299  2.935263  0.8331878 2.932024  0.8411346 0.3238678E-02  1.183938  
1 1 1 15 2  9   f 1.585146  0.7286133 -0.6268533     5.292055  -0.6268533     5.292055  0.000000       0.000000  1.585146  0.7286133 ?         ?         ?              ?         
1 1 1 15 2  10  o 2.507707  1.007722  9.980603       7.729206  9.980603       7.729206  0.000000       0.000000  2.507707  1.007722  ?         ?         ?              ?         
1 1 1 15 2  11  o 2.296892  0.8354856 7.177392       4.968751  7.177392       4.968751  0.000000       0.000000  2.296892  0.8354856 ?         ?         ?              ?         
1 1 1 15 2  12  o 1.868849  0.5510108 2.669807       3.670653  -1.271336      5.402248  6.049804       5.002898  1.570696  0.7270225 2.167002  0.8281848 -0.5963061     1.102022  
1 1 1 15 2  13  o 1.871231  0.5544707 3.212637       3.505934  3.948692       4.892732  2.435865       5.026241  1.938094  0.7932879 1.804368  0.7748839 0.1337260      1.108941  
1 1 1 15 2  14  o 1.626097  0.5126981 -0.5142466     3.529634  3.490636       5.128752  -4.117807      4.864999  1.910188  0.7997698 1.342006  0.6417210 0.5681825      1.025396  
1 1 1 15 2  15  o 1.466413  0.4729875 -0.6107086     2.971796  -1.503009      5.072752  -0.1444460     3.666936  1.519103  0.7036210 1.413723  0.6322864 0.1053802      0.9459749 
1 1 1 15 2  16  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 2  17  o 2.865098  0.5364311 11.32611       3.072781  9.095462       5.700428  12.23973       3.648180  2.510286  0.8972628 3.219910  0.5881775 -0.7096236     1.072862  
1 1 1 15 2  18  o 2.055229  0.5425009 5.349030       2.972732  3.950512       5.413054  5.952963       3.557154  1.951813  0.8196579 2.158646  0.7109079 -0.2068328     1.085002  
1 1 1 15 2  19  o 1.502244  0.4963807 -3.969929      3.815263  -9.285057      5.124187  2.642140       5.715271  1.158457  0.5752400 1.846031  0.8091193 -0.6875744     0.9927613 
1 1 1 15 2  20  o 2.067650  0.5602012 5.389535       3.069055  6.999226       5.467257  4.648914       3.708483  2.209080  0.8600209 1.926221  0.7180987 0.2828592      1.120402  
1 1 1 15 2  21  o 1.686085  0.5144483 2.451260       3.094019  3.349018       3.616462  -0.1310042E-03 5.975998  1.728424  0.6911646 1.643746  0.7621809 0.8467829E-01  1.028897  
1 1 1 15 2  22  o 2.224622  0.5912497 7.391932       3.412794  6.930786       4.084081  8.459192       6.213128  2.192740  0.7615137 2.256505  0.9046557 -0.6376553E-01 1.182499  
1 1 1 15 2  23  o 1.744694  0.5386146 3.078820       3.350537  2.743775       4.022573  3.837902       6.054757  1.648545  0.7001767 1.840843  0.8186424 -0.1922982     1.077229  
1 1 1 15 2  24  o 1.617531  0.5159338 0.2860751      3.245332  -2.320790      3.874374  6.416560       5.941412  1.221136  0.5807721 2.013927  0.8529094 -0.7927904     1.031868  
1 1 1 15 2  25  o 1.727523  0.2818355 4.136038       0.9247149 1.588523       1.932399  4.892663       1.053122  1.289438  0.5085319 2.165609  0.2431468 -0.8761714     0.5636711 
1 1 1 15 2  26  o 1.196180  0.3751249 -0.6969453E-01 0.8306558 3.747951       3.562058  -0.2892373     0.8542064 1.716778  0.6861449 0.6755826 0.3034465 1.041195       0.7502497 
1 1 1 15 2  27  o 1.240463  0.3180454 1.220023       0.9697464 2.860073       1.803624  0.5531185      1.150136  1.537664  0.5062060 0.9432614 0.3851843 0.5944025      0.6360908 
1 1 1 15 2  28  o 1.745649  0.3303303 2.942172       1.211306  6.465564       2.176814  1.361818       1.457867  2.314163  0.4857997 1.177134  0.4477399 1.137029       0.6606605 
1 1 1 15 2  29  o 2.013734  0.3283353 4.315203       1.199501  6.584948       2.289231  3.456205       1.408306  2.310996  0.5090428 1.716472  0.4148394 0.5945244      0.6566706 
1 1 1 15 2  30  o 1.692155  0.3329993 4.231983       1.076605  -1.316013      4.143812  4.633589       1.114891  1.292053  0.6103832 2.092256  0.2664327 -0.8002028     0.6659985 
1 1 1 15 2  31  o 0.9061580 0.2930335 -0.6955298     0.8834649 0.9938461      2.115948  -1.052217      0.9722673 1.200636  0.5087626 0.6116802 0.2909212 0.5889558      0.5860670 
1 1 1 15 2  32  o 1.481855  0.4497694 1.039317       1.160424  7.146775       5.036024  0.6968556      1.192514  1.989927  0.8085471 0.9737825 0.3942356 1.016145       0.8995389 
1 1 1 15 2  33  o 1.034292  0.3264301 0.6045753      0.8590972 -2.521994      3.731302  0.7795950      0.8828152 1.146357  0.5517566 0.9222268 0.3489857 0.2241304      0.6528602 
1 1 1 15 2  34  o 1.222541  0.3745706 1.170081       1.232371  -0.3718316     4.123941  1.321278       1.291380  1.317687  0.6182420 1.127396  0.4230714 0.1902916      0.7491412 
1 1 1 15 2  35  o 1.382710  0.4414456 1.100178       1.181430  5.032906       5.785730  0.9290621      1.206859  1.744105  0.7859744 1.021316  0.4021702 0.7227887      0.8828911 
1 1 1 15 2  36  o 1.765523  0.4029304 3.978358       1.283683  4.791944       3.903414  3.879699       1.359289  1.720120  0.7068322 1.810926  0.3870398 -0.9080553E-01 0.8058608 
1 1 1 15 2  37  o 2.162895  0.3893870 7.020339       1.421047  5.586771       4.029606  7.223942       1.518610  1.761228  0.7202972 2.564562  0.2960760 -0.8033339     0.7787741 
1 1 1 15 2  38  f 1.595728  0.4760762 3.328928       2.717720  -0.4844949E-01 3.507644  8.401626       4.298781  1.200626  0.5654719 1.990830  0.7660520 -0.7902045     0.9521524 
1 1 1 15 2  39  o 1.437720  0.3586899 3.201715       1.667329  4.540808       1.813709  -4.104003      4.236368  1.816630  0.4885679 1.058809  0.5252954 0.7578208      0.7173799 
1 1 1 15 2  40  o 1.188735  0.3051346 1.008960       1.215794  3.618533       1.683583  -1.835068      1.757587  1.609313  0.4838452 0.7681558 0.3719171 0.8411573      0.6102692 
1 1 1 15 3  -37 o 1.572935  0.4685557 4.280484       2.359593  3.339111       2.838071  6.387978       4.246445  1.448167  0.5996487 1.697703  0.7201383 -0.2495360     0.9371114 
1 1 1 15 3  -36 o 1.502560  0.6181329 3.646191       2.989425  3.646191       2.989425  0.000000       0.000000  1.502560  0.6181329 ?         ?         ?              ?         
1 1 1 15 3  -35 o 1.261502  0.4309125 -1.623360      2.274400  -3.240343      2.515435  5.621619       5.324503  0.8625875 0.4234973 1.660417  0.7505946 -0.7978291     0.8618249 
1 1 1 15 3  -34 o 1.363548  0.4424591 1.424015       2.333225  1.707521       2.527305  -0.2120863     6.071304  1.303337  0.5543065 1.423759  0.6898004 -0.1204215     0.8849183 
1 1 1 15 3  -33 o 1.882353  0.5236203 3.679245       2.320130  1.787580       2.552741  12.66291       5.563031  1.331078  0.5611325 2.433629  0.8842191 -1.102551      1.047241  
1 1 1 15 3  -32 o 2.567798  0.3937531 8.681087       1.957971  8.329913       2.651177  9.102447       2.904046  2.527671  0.5407809 2.607925  0.5724702 -0.8025408E-01 0.7875063 
1 1 1 15 3  -31 o 2.474331  0.4192142 8.490584       2.096380  10.55374       2.939135  6.353967       2.991004  2.874249  0.5308425 2.074413  0.6489748 0.7998362      0.8384283 
1 1 1 15 3  -30 o 1.466617  0.3946393 1.822660       1.798489  5.072119       2.725418  -0.6838335     2.393651  1.882847  0.6223752 1.050388  0.4853966 0.8324591      0.7892786 
1 1 1 15 3  -29 o 1.383491  0.3703775 1.232584       1.827088  -3.554171      2.869299  4.497265       2.369603  0.9472913 0.4623745 1.819692  0.5787294 -0.8724003     0.7407550 
1 1 1 15 3  -28 o 2.501025  0.5746262 9.094164       2.787114  14.88333       6.465468  7.772842       3.088848  2.650609  0.9547112 2.351442  0.6397716 0.2991669      1.149252  
1 1 1 15 3  -27 o 1.590120  0.5839924 3.235239       2.436019  0.000000       0.000000  3.235239       2.436019  ?         ?         1.590120  0.5839924 ?              ?         
1 1 1 15 3  -26 o 1.619871  0.4888772 3.007238       2.409188  -0.5993978     7.404199  3.434298       2.547834  1.605253  0.7737910 1.634488  0.5977048 -0.2923572E-01 0.9777544 
1 1 1 15 3  -25 o 1.615653  0.4439852 3.207222       2.116557  4.158224       2.829316  1.998696       3.189470  1.761069  0.6318475 1.470237  0.6239073 0.2908320      0.8879704 
1 1 1 15 3  -24 o 1.264511  0.3820202 0.4273365      1.795170  -1.343008      2.427148  2.565377       2.667321  1.019746  0.4771233 1.509276  0.5967504 -0.4895300     0.7640404 
1 1 1 15 3  -23 o 2.352943  0.4252206 7.625663       2.144614  10.01604       2.880152  4.650958       3.212950  2.865057  0.5218612 1.840830  0.6714991 1.024227       0.8504412 
1 1 1 15 3  -22 o 2.132313  0.4125306 5.695897       2.205161  10.47308       3.160305  1.163000       3.078442  2.887496  0.5674756 1.377129  0.5989134 1.510367       0.8250611 
1 1 1 15 3  -21 o 1.582032  0.4302383 2.686636       2.062912  0.5809951      2.968082  4.654350       2.869225  1.302830  0.5765669 1.861235  0.6387413 -0.5584050     0.8604766 
1 1 1 15 3  -20 o 1.291270  0.3932599 0.5079843      1.922734  2.337835       2.760484  -1.216244      2.679630  1.493796  0.6015462 1.088744  0.5067105 0.4050522      0.7865198 
1 1 1 15 3  -19 o 1.619205  0.4102876 2.537845       1.960041  5.671995       2.797545  -0.4840291     2.746980  2.068875  0.6240835 1.169536  0.5327883 0.8993381      0.8205751 
1 1 1 15 3  -18 o 2.017248  0.4392078 5.278568       1.998531  6.775468       2.876771  3.882200       2.778490  2.283182  0.6158434 1.751313  0.6263793 0.5318687      0.8784156 
1 1 1 15 3  -17 o 3.194681  0.3881725 12.41977       2.350538  9.027408       3.334350  15.77099       3.314069  2.643240  0.6380069 3.746121  0.4423334 -1.102882      0.7763450 
1 1 1 15 3  -16 o 1.818032  0.4296048 4.097626       1.847233  4.676830       2.618486  3.523791       2.606319  1.926045  0.6079186 1.710020  0.6071870 0.2160251      0.8592096 
1 1 1 15 3  -15 o 1.183034  0.3525793 -0.3854266     1.623259  -3.098520      2.298852  2.312528       2.292430  0.8781371 0.4252103 1.487931  0.5625344 -0.6097937     0.7051587 
1 1 1 15 3  -14 o 1.767010  0.4311439 3.704860       1.861719  3.156058       2.628487  4.257336       2.637271  1.666827  0.6074618 1.867192  0.6119888 -0.2003645     0.8622877 
1 1 1 15 3  -13 o 1.948216  0.4224651 4.582155       1.815174  5.375818       2.625846  3.855808       2.512022  2.097041  0.5972674 1.799392  0.5976441 0.2976496      0.8449301 
1 1 1 15 3  -12 o 1.702659  0.4079862 3.288917       1.652653  3.937395       2.478995  2.770146       2.217256  1.820717  0.5931748 1.584602  0.5603166 0.2361150      0.8159724 
1 1 1 15 3  -11 o 1.497043  0.5673438 2.219005       2.335363  2.219005       2.335363  0.000000       0.000000  1.497043  0.5673438 ?         ?         ?              ?         
1 1 1 15 3  -10 o 1.814383  0.6065328 3.866719       2.586215  3.866719       2.586215  0.000000       0.000000  1.814383  0.6065328 ?         ?         ?              ?         
1 1 1 15 3  -9  o 2.657456  0.5452235 8.223590       2.800639  8.223590       2.800639  0.000000       0.000000  2.657456  0.5452235 ?         ?         ?              ?         
1 1 1 15 3  -8  f 2.695196  0.3609927 8.194828       1.857330  9.146857       2.873603  7.511749       2.434094  2.818625  0.5291867 2.571766  0.4911459 0.2468588      0.7219854 
1 1 1 15 3  -7  o 2.584433  0.3776734 7.918078       1.876056  6.417954       2.952999  8.933308       2.429302  2.294030  0.6261251 2.874835  0.4225115 -0.5808051     0.7553467 
1 1 1 15 3  -6  o 1.367366  0.3526824 1.017696       1.438961  3.681912       2.172098  -1.066063      1.920961  1.780820  0.5523770 0.9539120 0.4386560 0.8269082      0.7053647 
1 1 1 15 3  -5  o 1.331460  0.5079637 1.601870       1.879980  0.000000       0.000000  1.601870       1.879980  ?         ?         1.331460  0.5079637 ?              ?         
1 1 1 15 3  -4  o 4.077546  0.3586730 17.59019       2.925011  0.000000       0.000000  17.59019       2.925011  ?         ?         4.077546  0.3586730 ?              ?         
1 1 1 15 3  -3  o 2.272510  0.4875569 5.884437       2.149577  0.000000       0.000000  5.884437       2.149577  ?         ?         2.272510  0.4875569 ?              ?         
1 1 1 15 3  -2  o 1.779702  0.5117937 3.650783       1.919085  0.000000       0.000000  3.650783       1.919085  ?         ?         1.779702  0.5117937 ?              ?         
1 1 1 15 3  -1  o 1.512686  0.5079680 2.505995       1.814046  0.000000       0.000000  2.505995       1.814046  ?         ?         1.512686  0.5079680 ?              ?         
1 1 1 15 3  0   o 3.565991  0.2650015 13.85945       1.787331  12.29598       2.947547  14.76863       2.247719  3.363882  0.4381168 3.768101  0.2982562 -0.4042182     0.5300030 
1 1 1 15 3  1   o 1.483391  0.3663526 2.186344       1.370007  3.327091       2.055409  1.274383       1.837772  1.703553  0.5387012 1.263229  0.4966468 0.4403234      0.7327053 
1 1 1 15 3  2   o 1.159765  0.3323596 0.8451349      1.192813  0.7259151      1.593435  0.9970979      1.798993  1.113197  0.4538416 1.206332  0.4856743 -0.9313440E-01 0.6647192 
1 1 1 15 3  3   o 0.9841098 0.4283533 -0.3086376E-01 1.577393  0.000000       0.000000  -0.3086376E-01 1.577393  ?         ?         0.9841098 0.4283533 ?              ?         
1 1 1 15 3  4   o 4.650405  0.2755069 22.36595       2.562438  0.000000       0.000000  22.36595       2.562438  ?         ?         4.650405  0.2755069 ?              ?         
1 1 1 15 3  5   o 1.980280  0.5006337 3.383896       1.637802  7.450775       5.503782  2.988775       1.715519  2.336270  0.8740566 1.624289  0.4884273 0.7119809      1.001267  
1 1 1 15 3  6   o 2.346493  0.4622977 4.039364       1.453247  11.97176       4.977938  3.300318       1.519437  2.981570  0.8125798 1.711416  0.4411243 1.270154       0.9245954 
1 1 1 15 3  7   o 2.914351  0.3290479 8.910197       1.917922  0.000000       0.000000  8.910197       1.917922  ?         ?         2.914351  0.3290479 ?              ?         
1 1 1 15 3  8   o 2.491117  0.3097781 6.477146       1.543387  0.000000       0.000000  6.477146       1.543387  ?         ?         2.491117  0.3097781 ?              ?         
1 1 1 15 3  9   o 1.084746  0.3873431 1.125567       1.062082  0.000000       0.000000  1.125567       1.062082  ?         ?         1.084746  0.3873431 ?              ?         
1 1 1 15 3  10  o 1.154591  0.3918877 1.363666       1.079803  0.000000       0.000000  1.363666       1.079803  ?         ?         1.154591  0.3918877 ?              ?         
1 1 1 15 3  11  o 1.565370  0.4517622 2.765399       1.492894  0.000000       0.000000  2.765399       1.492894  ?         ?         1.565370  0.4517622 ?              ?         
1 1 1 15 3  12  o 2.500391  0.3065853 6.539404       1.533166  0.000000       0.000000  6.539404       1.533166  ?         ?         2.500391  0.3065853 ?              ?         
1 1 1 15 3  13  o 1.870195  0.4038408 3.905852       1.466315  0.000000       0.000000  3.905852       1.466315  ?         ?         1.870195  0.4038408 ?              ?         
1 1 1 15 3  14  o 1.115149  0.3864548 -4.476559      2.543217  -6.385241      4.979689  -3.803034      2.958096  1.235239  0.6042448 0.9950604 0.4819516 0.2401781      0.7729095 
1 1 1 15 3  15  o 2.248129  0.6965953 6.709227       3.455401  0.000000       0.000000  6.709227       3.455401  ?         ?         2.248129  0.6965953 ?              ?         
1 1 1 15 3  16  o 2.411686  0.5642478 8.242165       2.945201  9.089506       6.100776  7.984677       3.363047  2.356562  0.9109650 2.466810  0.6660669 -0.1102479     1.128496  
1 1 1 15 3  17  o 2.275331  0.6169249 7.798818       4.423751  13.22837       6.131565  1.904503       6.388606  2.788988  0.9339079 1.761674  0.8063506 1.027314       1.233850  
1 1 1 15 3  18  o 1.725261  0.5506762 2.133431       3.962120  0.8004557      5.149443  4.067692       6.203074  1.583032  0.7243460 1.867490  0.8296386 -0.2844578     1.101352  
1 1 1 15 3  19  o 3.058111  0.6783090 16.85001       4.676148  18.23047       6.417972  15.28792       6.827121  3.282868  0.9333205 2.833354  0.9845431 0.4495144      1.356618  
1 1 1 15 3  20  o 2.337219  0.9146041 10.10952       6.207640  10.10952       6.207640  0.000000       0.000000  2.337219  0.9146041 ?         ?         ?              ?         
1 1 1 15 3  21  o 1.634351  0.4603946 3.197815       2.036180  0.6284800      5.557285  3.596229       2.188363  1.577638  0.7327347 1.691063  0.5576314 -0.1134250     0.9207892 
1 1 1 15 3  22  o 1.485579  0.3991048 2.597036       1.645511  -0.6479382     3.957912  3.275140       1.809292  1.334539  0.6193262 1.636619  0.5035610 -0.3020798     0.7982097 
1 1 1 15 3  23  o 2.197887  0.5725070 4.752181       3.471491  -0.1823124     4.134834  16.53806       6.390248  1.386286  0.6396860 3.009487  0.9496625 -1.623201      1.145014  
1 1 1 15 3  24  o 2.036252  0.4869251 5.740436       2.236311  6.576969       4.123509  5.391870       2.661754  2.064779  0.7595775 2.007726  0.6094475 0.5705261E-01  0.9738502 
1 1 1 15 3  25  o 1.540371  0.4474044 2.408848       1.923951  3.438149       4.118873  2.121591       2.175919  1.682168  0.7111507 1.398575  0.5430908 0.2835932      0.8948089 
1 1 1 15 3  26  o 1.494685  0.4060051 2.705868       1.851649  -5.072647      5.336556  3.770507       1.974304  1.262954  0.6194105 1.726416  0.5250631 -0.4634614     0.8120102 
1 1 1 15 3  27  o 1.121380  0.3818798 -2.767838      2.509711  -2.267183      3.258484  -3.497960      3.934994  1.101793  0.5263909 1.140967  0.5533907 -0.3917360E-01 0.7637596 
1 1 1 15 3  28  o 1.646105  0.4104208 3.572557       1.688017  3.205719       2.395616  3.934296       2.378906  1.577600  0.5791693 1.714610  0.5816733 -0.1370101     0.8208416 
1 1 1 15 3  29  o 1.540103  0.4621830 0.9270289      2.798065  6.566187       4.140645  -3.812238      3.795915  1.985775  0.7547511 1.094431  0.5336697 0.8913437      0.9243661 
1 1 1 15 3  30  o 1.419062  0.4564475 1.137849       2.826072  1.469176       4.190420  0.8614247      3.827526  1.457663  0.6617231 1.380461  0.6288878 0.7720196E-01  0.9128951 
1 1 1 15 3  31  o 1.497325  0.4374800 2.371448       1.735890  3.814537       4.218572  2.077294       1.904608  1.653325  0.7099564 1.341326  0.5113872 0.3119987      0.8749599 
1 1 1 15 3  32  f 1.600188  0.4253738 3.630229       2.042157  4.741236       2.343333  0.1222588      4.163932  1.853783  0.5735277 1.346593  0.6283609 0.5071894      0.8507475 
1 1 1 15 3  33  o 1.379380  0.4253520 1.912791       1.953300  2.403746       2.078350  -1.802688      5.717483  1.395740  0.5337076 1.363021  0.6624603 0.3271806E-01  0.8507041 
1 1 1 15 3  34  o 1.047452  0.3701451 -6.138341      3.043813  -5.383233      3.747998  -7.601098      5.216521  0.9912266 0.4921608 1.103678  0.5529984 -0.1124510     0.7402901 
1 1 1 15 3  35  o 1.169377  0.4903947 1.313911       1.933250  0.000000       0.000000  1.313911       1.933250  ?         ?         1.169377  0.4903947 ?              ?         
1 1 1 15 3  36  o 1.409503  0.4059797 2.920846       1.793603  0.8615727      4.286876  3.357824       1.974756  1.298445  0.6156033 1.520560  0.5294437 -0.2221146     0.8119594 
1 1 1 15 3  37  o 1.562168  0.3974958 4.297947       1.862485  -2.750871      5.930360  5.069274       1.961743  1.229587  0.6119282 1.894749  0.5074993 -0.6651615     0.7949916 
1 1 1 15 4  -34 o 1.276298  0.4394659 0.6327917E-01  3.449578  0.5073694      4.074377  -1.060852      6.482373  1.247483  0.5939449 1.305113  0.6478816 -0.5763042E-01 0.8789318 
1 1 1 15 4  -33 o 1.345698  0.4146340 2.189288       2.301765  3.686019       2.691292  -1.887906      4.441910  1.520008  0.5999232 1.171388  0.5725187 0.3486201      0.8292680 
1 1 1 15 4  -32 o 1.804224  0.4194996 5.109793       2.185352  8.356202       2.895037  0.8096436      3.331917  2.356578  0.6096323 1.251870  0.5764270 1.104708       0.8389992 
1 1 1 15 4  -31 o 1.752769  0.3929750 4.459893       1.885789  0.8956606      2.913315  7.030283       2.474024  1.244455  0.5595554 2.261084  0.5519195 -1.016629      0.7859499 
1 1 1 15 4  -30 o 1.431676  0.4143406 2.427727       1.892913  3.358241       2.810112  1.654792       2.561143  1.553605  0.6130742 1.309748  0.5575416 0.2438568      0.8286812 
1 1 1 15 4  -29 o 1.437356  0.4173388 2.410990       1.947437  3.102531       2.690320  1.649759       2.822625  1.530318  0.6011422 1.344394  0.5790638 0.1859243      0.8346777 
1 1 1 15 4  -28 o 1.360482  0.4367997 1.135943       2.390148  -4.565343      6.397997  2.060670       2.576704  1.337643  0.6603253 1.383322  0.5719673 -0.4567945E-01 0.8735995 
1 1 1 15 4  -27 o 2.263772  0.6187927 7.227936       2.881709  0.000000       0.000000  7.227936       2.881709  ?         ?         2.263772  0.6187927 ?              ?         
1 1 1 15 4  -26 o 1.449813  0.4706982 1.468819       2.616196  -1.256924      7.135934  1.892084       2.811996  1.511049  0.7356983 1.388576  0.5873458 0.1224726      0.9413964 
1 1 1 15 4  -25 o 1.084327  0.5486446 -12.78237      5.861190  -12.78237      5.861190  0.000000       0.000000  1.084327  0.5486446 ?         ?         ?              ?         
1 1 1 15 4  -24 o 1.223886  0.3705339 -0.7717146     1.786937  -3.662577      2.314689  3.492701       2.811310  0.8234608 0.4046842 1.624311  0.6208158 -0.8008500     0.7410678 
1 1 1 15 4  -23 o 2.672877  0.4476010 10.01637       2.391226  7.961364       3.529214  11.76043       3.251267  2.306477  0.7021285 3.039276  0.5553396 -0.7327986     0.8952019 
1 1 1 15 4  -22 o 1.706048  0.4460814 3.297849       2.172713  6.542354       3.306748  0.8330106      2.882180  2.113481  0.6848761 1.298616  0.5717510 0.8148643      0.8921628 
1 1 1 15 4  -21 o 2.440117  0.4315331 7.822353       2.265396  12.30127       3.397618  4.237414       3.039688  3.116432  0.5659589 1.763802  0.6515933 1.352630       0.8630662 
1 1 1 15 4  -20 o 1.232072  0.3939048 0.6237849E-01  2.029852  -0.5360515     3.386888  0.3978170      2.535716  1.255679  0.5792534 1.208465  0.5339564 0.4721415E-01  0.7878096 
1 1 1 15 4  -19 o 1.482905  0.4365256 2.003551       2.071869  3.194571       3.439289  1.325131       2.595725  1.635319  0.6667411 1.330492  0.5636265 0.3048276      0.8730513 
1 1 1 15 4  -18 o 1.370136  0.4001795 1.340686       1.961989  -1.584466      3.222526  3.063657       2.473210  1.156355  0.5438150 1.583918  0.5872305 -0.4275632     0.8003590 
1 1 1 15 4  -17 o 2.167363  0.4420015 6.145940       2.044155  8.113452       3.115306  4.658328       2.708862  2.465850  0.6295244 1.868877  0.6206129 0.5969732      0.8840030 
1 1 1 15 4  -16 o 1.536406  0.4026554 2.228630       1.844308  -0.2165976     2.551941  4.902228       2.668450  1.152683  0.5204862 1.920129  0.6145077 -0.7674463     0.8053108 
1 1 1 15 4  -15 o 1.643271  0.6200367 3.348733       2.781545  3.348733       2.781545  0.000000       0.000000  1.643271  0.6200367 ?         ?         ?              ?         
1 1 1 15 4  -14 o 1.704361  0.4457887 3.733488       2.035847  2.896880       3.300753  4.247164       2.586407  1.603904  0.6534677 1.804819  0.6065394 -0.2009140     0.8915773 
1 1 1 15 4  -13 o 2.054661  0.4828011 5.579956       2.383882  8.336941       3.667771  3.563437       3.136796  2.418565  0.7110326 1.690758  0.6533149 0.7278070      0.9656022 
1 1 1 15 4  -12 o 2.368915  0.5050162 8.059695       2.589631  7.559438       4.178018  8.371782       3.299978  2.238058  0.7706197 2.499772  0.6529248 -0.2617142     1.010032  
1 1 1 15 4  -11 o 1.486457  0.3724410 -0.7493426     1.788744  6.533506       3.011447  -4.719598      2.223483  2.214262  0.6423799 0.7586509 0.3770904 1.455612       0.7448820 
1 1 1 15 4  -10 o 1.501649  0.5931458 2.351117       2.632764  2.351117       2.632764  0.000000       0.000000  1.501649  0.5931458 ?         ?         ?              ?         
1 1 1 15 4  -9  o 2.315063  0.5759851 6.701423       2.656044  6.701423       2.656044  0.000000       0.000000  2.315063  0.5759851 ?         ?         ?              ?         
1 1 1 15 4  -8  o 2.473215  0.5950949 7.678625       2.907879  7.678625       2.907879  0.000000       0.000000  2.473215  0.5950949 ?         ?         ?              ?         
1 1 1 15 4  -7  o 2.247472  0.6454369 6.573984       3.054056  6.573984       3.054056  0.000000       0.000000  2.247472  0.6454369 ?         ?         ?              ?         
1 1 1 15 4  -6  o 2.464631  0.3876649 7.348874       1.846349  7.279583       2.830144  7.400216       2.436183  2.420290  0.5900175 2.508972  0.5030066 -0.8868170E-01 0.7753298 
1 1 1 15 4  -5  o 2.209119  0.3905225 5.524167       1.784630  9.090237       2.844554  3.209403       2.291779  2.767181  0.5333188 1.651058  0.5706158 1.116123       0.7810450 
1 1 1 15 4  -4  o 1.851986  0.5607000 4.168862       2.255135  4.168862       2.255135  0.000000       0.000000  1.851986  0.5607000 ?         ?         ?              ?         
1 1 1 15 4  -3  o 2.780804  0.3109178 8.645145       1.680441  9.793427       2.412507  7.562943       2.342063  2.996040  0.4026159 2.565567  0.4738987 0.4304731      0.6218356 
1 1 1 15 4  -2  o 1.648503  0.5319139 3.184859       1.996235  0.000000       0.000000  3.184859       1.996235  ?         ?         1.648503  0.5319139 ?              ?         
1 1 1 15 4  -1  o 1.709209  0.4972428 3.422262       1.802135  0.000000       0.000000  3.422262       1.802135  ?         ?         1.709209  0.4972428 ?              ?         
1 1 1 15 4  0   o 1.460881  0.5070621 2.354941       1.810639  0.000000       0.000000  2.354941       1.810639  ?         ?         1.460881  0.5070621 ?              ?         
1 1 1 15 4  1   o 2.517432  0.3081602 6.992763       1.509808  8.191882       2.267515  6.037725       2.023621  2.735638  0.4144399 2.299226  0.4561692 0.4364128      0.6163203 
1 1 1 15 4  2   o 1.181953  0.4517004 1.247717       1.488185  0.000000       0.000000  1.247717       1.488185  ?         ?         1.181953  0.4517004 ?              ?         
1 1 1 15 4  3   o 1.739606  0.7363746 2.850885       4.425306  0.000000       0.000000  2.850885       4.425306  ?         ?         1.739606  0.7363746 ?              ?         
1 1 1 15 4  4   o 1.376076  0.4607081 -2.849002      3.376682  -4.788946      4.622093  -0.6285898     4.944938  1.240589  0.6012533 1.511563  0.6982136 -0.2709742     0.9214162 
1 1 1 15 4  5   o 0.8327460 0.3209880 -2.569742      0.8450719 -7.188292      5.196464  -2.444278      0.8564731 1.224189  0.6025432 0.4413033 0.2215284 0.7828855      0.6419760 
1 1 1 15 4  6   o 2.311966  0.3584841 5.752178       1.657606  0.000000       0.000000  5.752178       1.657606  ?         ?         2.311966  0.3584841 ?              ?         
1 1 1 15 4  7   o 2.780353  0.3708211 8.374205       2.062027  0.000000       0.000000  8.374205       2.062027  ?         ?         2.780353  0.3708211 ?              ?         
1 1 1 15 4  8   o 2.770833  0.3793004 8.364582       2.101956  0.000000       0.000000  8.364582       2.101956  ?         ?         2.770833  0.3793004 ?              ?         
1 1 1 15 4  9   o 1.431232  0.6638015 -0.7243577     4.536847  0.000000       0.000000  -0.7243577     4.536847  ?         ?         1.431232  0.6638015 ?              ?         
1 1 1 15 4  10  o 1.925791  0.5264820 2.435964       1.685988  11.48944       6.177996  1.707444       1.752510  2.550170  0.9310092 1.301412  0.4918895 1.248757       1.052964  
1 1 1 15 4  11  o 1.958242  0.4124624 5.258321       1.521327  1.530608       5.355815  5.585490       1.586684  1.645170  0.7473278 2.271314  0.3492877 -0.6261445     0.8249247 
1 1 1 15 4  12  o 3.511777  0.4714592 11.80074       2.344571  24.56849       6.605514  9.960353       2.507862  4.045791  0.8436654 2.977764  0.4210981 1.068026       0.9429183 
1 1 1 15 4  13  o 1.928690  0.4606574 3.943512       1.547593  7.162887       4.517745  3.515505       1.647257  2.143316  0.7938578 1.714064  0.4675584 0.4292520      0.9213149 
1 1 1 15 4  14  f 1.868515  0.5224259 4.749624       2.917474  6.310371       4.273923  3.387772       3.992320  2.041431  0.7689594 1.695600  0.7074015 0.3458303      1.044852  
1 1 1 15 4  15  o 2.741522  0.4450606 9.894356       2.872262  3.109048       3.900524  17.93233       4.245331  1.657859  0.6959749 3.825184  0.5549185 -2.167325      0.8901211 
1 1 1 15 4  16  f 1.405384  0.4596403 -0.6323709     3.181325  1.715748       3.930875  -5.090287      5.416205  1.520917  0.6687130 1.289851  0.6307930 0.2310660      0.9192806 
1 1 1 15 4  17  o 1.520398  0.4628281 0.8581615      1.239479  7.124797       5.298860  0.4954298      1.274847  2.076154  0.8343534 0.9646430 0.4008664 1.111511       0.9256563 
1 1 1 15 4  18  o 1.400655  0.4514343 0.3007079      2.795915  -0.1531011E-01 3.996906  0.6035176      3.912486  1.381699  0.6344000 1.419610  0.6424239 -0.3791058E-01 0.9028686 
1 1 1 15 4  19  o 2.142764  0.5258796 6.978036       2.753899  7.034984       3.928025  6.922985       3.862015  2.147725  0.7467697 2.137802  0.7406296 0.9922266E-02  1.051759  
1 1 1 15 4  20  o 1.845711  0.5330926 4.882784       3.477583  7.069899       4.096291  -0.7616854     6.580616  2.128342  0.7606229 1.563080  0.7471304 0.5652614      1.066185  
1 1 1 15 4  21  o 2.029678  0.5191061 6.509174       3.535028  10.30021       4.161684  -3.313049      6.698770  2.597488  0.7556216 1.461868  0.7119837 1.135620       1.038212  
1 1 1 15 4  22  o 1.745932  0.5407527 4.003742       3.517521  4.422746       4.157824  2.948850       6.597224  1.770467  0.7287431 1.721398  0.7991167 0.4906917E-01  1.081505  
1 1 1 15 4  23  o 1.282899  0.3906133 1.182564       1.773300  -10.24415      6.109904  2.233637       1.853064  1.180395  0.5924233 1.385403  0.5092638 -0.2050074     0.7812265 
1 1 1 15 4  24  f 1.407970  0.4857583 -3.374851      4.427862  -5.849575      6.048126  -0.5163761     6.500167  1.291743  0.6384811 1.524197  0.7322474 -0.2324542     0.9715165 
1 1 1 15 4  25  o 2.008254  0.4841420 6.001477       2.060086  5.627672       6.414629  6.044465       2.175320  1.827024  0.8250705 2.189484  0.5067866 -0.3624601     0.9682841 
1 1 1 15 4  26  o 1.286582  0.4383765 -1.031725      2.571863  -0.6143209     6.157518  -1.119932      2.830594  1.478374  0.7108639 1.094789  0.5131943 0.3835855      0.8767530 
1 1 1 15 4  27  o 1.574844  0.4836682 2.549048       2.024778  4.946743       6.297184  2.272577       2.138330  1.758852  0.8033534 1.390837  0.5388535 0.3680148      0.9673364 
1 1 1 15 4  28  o 1.417777  0.4589563 1.390379       2.195342  1.495663       6.357799  1.376126       2.339221  1.568038  0.7452378 1.267516  0.5358958 0.3005216      0.9179127 
1 1 1 15 4  29  o 2.015620  0.8580613 8.944378       6.066699  0.000000       0.000000  8.944378       6.066699  ?         ?         2.015620  0.8580613 ?              ?         
1 1 1 15 4  30  f 1.705601  0.5434633 1.730965       1.967817  3.975680       2.088857  -15.97139      5.866022  1.705601  0.5434633 ?         ?         ?              ?         
1 1 1 15 4  31  o 1.251184  0.4055409 0.6701697      2.206277  -0.2863955     4.071271  1.067880       2.625163  1.271237  0.6018978 1.231131  0.5436659 0.4010594E-01  0.8110818 
1 1 1 15 4  32  f 0.9303856 0.3428039 -5.395742      1.912349  -4.107186      5.640601  -5.563088      2.032739  1.212781  0.6024390 0.6479905 0.3272998 0.5647902      0.6856077 
1 1 1 15 4  33  o 1.297935  0.4105384 1.733336       1.840065  2.353643       4.414641  1.602912       2.024288  1.393059  0.6490229 1.202812  0.5029277 0.1902466      0.8210768 
1 1 1 15 4  34  o 1.468257  0.3647487 3.379769       1.824875  -5.139754      4.396486  5.153103       2.005827  1.034830  0.5168805 1.901685  0.5147826 -0.8668550     0.7294975 
1 1 1 15 5  -31 o 1.312211  0.4060000 1.133041       1.992146  5.268054       3.410243  -1.008999      2.454486  1.651533  0.6673592 0.9728881 0.4625750 0.6786450      0.8120000 
1 1 1 15 5  -30 o 1.099347  0.3645901 -0.1262632     2.006268  -2.960144      3.964423  0.8493725      2.326125  1.070687  0.5268543 1.128008  0.5041114 -0.5732119E-01 0.7291802 
1 1 1 15 5  -29 o 1.536079  0.4350474 3.505460       1.979240  5.454988       3.258878  2.366091       2.491354  1.732524  0.6668973 1.339635  0.5588498 0.3928884      0.8700949 
1 1 1 15 5  -28 o 1.009999  0.3375230 -2.020331      1.893736  -5.094866      2.684429  1.025592       2.671909  0.8083335 0.4037704 1.211664  0.5409775 -0.4033306     0.6750461 
1 1 1 15 5  -27 o 1.143872  0.3853706 -1.132742      2.256919  -1.690428      2.757966  -0.2212085E-02 3.926769  1.012388  0.4838437 1.275356  0.5999478 -0.2629684     0.7707413 
1 1 1 15 5  -26 o 1.598751  0.5240620 3.258781       3.662447  4.079658       7.572974  3.008172       4.184327  1.660298  0.7956985 1.537204  0.6822227 0.1230934      1.048124  
1 1 1 15 5  -25 o 2.247314  0.5868328 10.75580       3.814001  8.133992       6.899545  11.90951       4.576872  1.901445  0.8574578 2.593184  0.8014095 -0.6917388     1.173666  
1 1 1 15 5  -24 o 1.239488  0.4243113 -2.715517      3.266603  -6.665847      5.624663  -0.7050000     4.012671  1.200049  0.5970190 1.278926  0.6030990 -0.7887793E-01 0.8486225 
1 1 1 15 5  -23 o 1.636037  0.4628361 2.776114       2.870863  -4.077847      4.621998  7.081374       3.663183  1.184551  0.5800189 2.087522  0.7214202 -0.9029714     0.9256722 
1 1 1 15 5  -22 o 1.617853  0.4979049 3.299944       2.914187  4.078547       4.917962  2.878616       3.617742  1.689660  0.7452415 1.546046  0.6604940 0.1436133      0.9958098 
1 1 1 15 5  -21 o 1.404994  0.4401792 1.225986       2.608037  -2.151946      4.400720  3.054650       3.237914  1.253113  0.6021438 1.556874  0.6422257 -0.3037604     0.8803585 
1 1 1 15 5  -20 o 1.451796  0.4376571 1.158992       2.309019  4.883066       3.667200  -1.287192      2.972146  1.794400  0.7027546 1.109192  0.5218341 0.6852082      0.8753141 
1 1 1 15 5  -19 o 2.087183  0.4554678 6.289588       2.119498  5.375145       3.046923  7.146931       2.950261  1.917562  0.6582149 2.256804  0.6297274 -0.3392420     0.9109355 
1 1 1 15 5  -18 o 1.102752  0.3574370 -0.5469553     1.801294  -1.356578      2.630558  0.1678265      2.471686  1.047675  0.4922644 1.157829  0.5183827 -0.1101534     0.7148740 
1 1 1 15 5  -17 o 3.006541  0.4128894 11.83690       2.409398  10.01814       3.507182  13.46246       3.315684  2.673609  0.6598937 3.339473  0.4964381 -0.6658647     0.8257787 
1 1 1 15 5  -16 o 1.615871  0.6527508 3.262580       3.261509  3.262580       3.261509  0.000000       0.000000  1.615871  0.6527508 ?         ?         ?              ?         
1 1 1 15 5  -15 o 1.640180  0.4536156 3.309191       2.253612  1.648282       3.294384  4.770063       3.089637  1.435900  0.6220097 1.844461  0.6604334 -0.4085603     0.9072312 
1 1 1 15 5  -14 o 1.796980  0.4716823 4.465856       2.264633  4.126734       3.348448  4.751743       3.074419  1.746180  0.6749219 1.847780  0.6591035 -0.1015999     0.9433647 
1 1 1 15 5  -13 o 3.884702  0.3380518 17.93688       2.550694  21.92701       3.583775  13.84057       3.631144  4.409359  0.4063827 3.360045  0.5403416 1.049315       0.6761035 
1 1 1 15 5  -12 o 1.417748  0.4256537 1.674058       2.097683  1.378326       2.866977  2.014777       3.077325  1.369157  0.5865298 1.466338  0.6170147 -0.9718156E-01 0.8513075 
1 1 1 15 5  -11 o 1.530936  0.4442698 2.342295       2.314067  -0.1288570E-02 3.682547  3.871579       2.974761  1.341953  0.6134807 1.719918  0.6427629 -0.3779644     0.8885397 
1 1 1 15 5  -10 o 1.009794  0.3346081 -1.646631      1.758125  -6.078004      3.377767  0.2434279E-04  2.059026  0.9440382 0.4684736 1.075550  0.4778940 -0.1315120     0.6692162 
1 1 1 15 5  -9  o 1.230648  0.5231794 0.9252988      2.249768  0.000000       0.000000  0.9252988      2.249768  ?         ?         1.230648  0.5231794 ?              ?         
1 1 1 15 5  -8  o 2.842376  0.5308641 9.912221       2.906852  9.912221       2.906852  0.000000       0.000000  2.842376  0.5308641 ?         ?         ?              ?         
1 1 1 15 5  -7  o 1.025773  0.4696409 -0.6825462     2.169152  -0.6825462     2.169152  0.000000       0.000000  1.025773  0.4696409 ?         ?         ?              ?         
1 1 1 15 5  -6  o 1.919169  0.6117897 4.890565       2.646885  4.890565       2.646885  0.000000       0.000000  1.919169  0.6117897 ?         ?         ?              ?         
1 1 1 15 5  -5  o 2.832407  0.3554618 9.512042       1.940034  12.15626       2.868507  7.282921       2.633747  3.262158  0.4396640 2.402657  0.5586663 0.8595004      0.7109237 
1 1 1 15 5  -4  o 2.336350  0.3869364 6.772603       1.778074  8.005524       2.644994  5.756044       2.401724  2.544268  0.5366793 2.128432  0.5575432 0.4158363      0.7738728 
1 1 1 15 5  -3  o 1.208488  0.5133249 0.8546521      2.162478  0.8546521      2.162478  0.000000       0.000000  1.208488  0.5133249 ?         ?         ?              ?         
1 1 1 15 5  -2  o 2.568278  0.3399546 7.580081       1.646514  9.255618       2.688362  6.574300       2.082872  2.772958  0.5032820 2.363599  0.4571473 0.4093587      0.6799091 
1 1 1 15 5  -1  o 1.015364  0.4431362 0.1535896      1.698091  0.000000       0.000000  0.1535896      1.698091  ?         ?         1.015364  0.4431362 ?              ?         
1 1 1 15 5  0   o 2.265036  0.5172427 6.300142       2.291691  0.000000       0.000000  6.300142       2.291691  ?         ?         2.265036  0.5172427 ?              ?         
1 1 1 15 5  1   o 1.471139  0.5499600 2.476212       2.178102  0.000000       0.000000  2.476212       2.178102  ?         ?         1.471139  0.5499600 ?              ?         
1 1 1 15 5  2   o 1.363128  0.5534357 1.732127       2.357302  0.000000       0.000000  1.732127       2.357302  ?         ?         1.363128  0.5534357 ?              ?         
1 1 1 15 5  3   f 2.047201  0.5066705 5.071272       2.124187  8.596157       4.963998  4.281128       2.350240  2.271239  0.8337228 1.823163  0.5759915 0.4480762      1.013341  
1 1 1 15 5  4   o 3.244322  0.3654598 11.55920       2.371339  11.55920       2.371339  0.000000       0.000000  3.244322  0.3654598 ?         ?         ?              ?         
1 1 1 15 5  5   o 1.151042  0.3291648 1.046341       1.174839  0.9657091      1.672197  1.124937       1.650952  1.138571  0.4646382 1.163512  0.4663787 -0.2494061E-01 0.6583295 
1 1 1 15 5  6   o 0.9077826 0.4119050 -0.5014634     1.621239  0.000000       0.000000  -0.5014634     1.621239  ?         ?         0.9077826 0.4119050 ?              ?         
1 1 1 15 5  7   o 3.203230  0.3804575 11.35996       2.437386  0.000000       0.000000  11.35996       2.437386  ?         ?         3.203230  0.3804575 ?              ?         
1 1 1 15 5  8   o 2.370757  0.8356763 9.397291       4.928297  0.000000       0.000000  9.397291       4.928297  ?         ?         2.370757  0.8356763 ?              ?         
1 1 1 15 5  9   o 1.320724  0.6261418 -1.799180      4.434076  0.000000       0.000000  -1.799180      4.434076  ?         ?         1.320724  0.6261418 ?              ?         
1 1 1 15 5  10  f 1.247509  0.6013790 -3.260879      4.473740  0.000000       0.000000  -3.260879      4.473740  ?         ?         1.247509  0.6013790 ?              ?         
1 1 1 15 5  11  o 1.728416  0.4780028 3.628190       1.707897  0.000000       0.000000  3.628190       1.707897  ?         ?         1.728416  0.4780028 ?              ?         
1 1 1 15 5  12  o 1.719843  0.5010795 3.748515       2.790715  4.493086       4.018591  3.054962       3.878470  1.801857  0.7257261 1.637829  0.6911182 0.1640278      1.002159  
1 1 1 15 5  13  o 1.888892  0.5055449 4.746029       2.832580  8.058921       4.080407  1.664604       3.935279  2.274123  0.7618493 1.503661  0.6647466 0.7704625      1.011090  
1 1 1 15 5  14  o 1.858459  0.4638657 3.094532       1.929941  9.223012       4.134936  1.387619       2.182218  2.436991  0.7631565 1.279927  0.5275203 1.157064       0.9277314 
1 1 1 15 5  15  o 1.753150  0.5299211 3.980435       3.371415  2.141235       4.905603  5.626704       4.641179  1.602011  0.7226679 1.904288  0.7752525 -0.3022774     1.059842  
1 1 1 15 5  16  o 2.247102  0.3718902 8.013661       1.973327  1.037419       3.857411  10.48650       2.296588  1.427440  0.6426585 3.066764  0.3744318 -1.639324      0.7437803 
1 1 1 15 5  17  o 1.346781  0.4547635 -0.2291250     1.883715  3.162791       6.360768  -0.5552018     1.972182  1.711280  0.7909644 0.9822815 0.4490150 0.7289984      0.9095269 
1 1 1 15 5  18  o 1.960443  0.4960194 5.108218       2.793870  10.06979       4.168338  1.061062       3.764683  2.512474  0.7626652 1.408412  0.6344153 1.104062       0.9920388 
1 1 1 15 5  19  o 1.793430  0.5051602 2.465613       2.051944  10.75925       5.359436  1.041062       2.221189  2.367122  0.8666911 1.219739  0.5192240 1.147383       1.010320  
1 1 1 15 5  20  o 1.937220  0.5953317 7.210638       4.347706  7.944211       5.596930  6.094456       6.903917  2.025792  0.8407274 1.848649  0.8431231 0.1771429      1.190663  
1 1 1 15 5  21  o 2.081338  0.5899627 8.309041       3.674098  8.124597       4.324360  8.787752       6.966669  2.159768  0.7803715 2.002908  0.8850109 0.1568599      1.179925  
1 1 1 15 5  22  o 1.349005  0.4568548 -1.321298      3.507018  0.5826356      4.109822  -6.421370      6.726440  1.382486  0.6378679 1.315525  0.6542094 0.6696057E-01  0.9137096 
1 1 1 15 5  23  o 1.317341  0.4531826 -2.183330      3.504908  -1.732243      4.121008  -3.362752      6.663591  1.235679  0.5908051 1.399003  0.6873480 -0.1633246     0.9063653 
1 1 1 15 5  24  o 1.427643  0.4401815 0.1979236      2.181835  6.042831       4.198930  -1.963911      2.553648  1.880867  0.7471251 0.9744191 0.4656640 0.9064484      0.8803630 
1 1 1 15 5  25  o 1.178936  0.3598949 0.5873047      1.736730  -6.876081      4.178348  2.146003       1.909492  1.013156  0.5057210 1.344716  0.5121948 -0.3315598     0.7197897 
1 1 1 15 5  26  o 1.438715  0.4360573 2.189596       2.015092  3.525735       3.975210  1.727524       2.337704  1.579327  0.6837035 1.298103  0.5414178 0.2812246      0.8721145 
1 1 1 15 5  27  o 1.161091  0.3737726 0.3954841      1.839449  -2.581702      3.984387  1.201897       2.073659  1.138445  0.5532428 1.183737  0.5027388 -0.4529262E-01 0.7475452 
1 1 1 15 5  28  o 1.622557  0.5005944 2.908424       2.378602  10.41160       5.646692  1.289845       2.622638  2.010095  0.8401819 1.235019  0.5444938 0.7750764      1.001189  
1 1 1 15 5  29  o 1.287445  0.4271756 0.9206902      2.803296  -0.7072905E-01 4.256434  1.680143       3.725353  1.248865  0.5979956 1.326024  0.6101779 -0.7715893E-01 0.8543511 
1 1 1 15 5  30  o 1.306396  0.4206082 1.056514       2.135935  4.986928       4.077315  -0.4300543     2.507538  1.582406  0.6887281 1.030385  0.4830101 0.5520210      0.8412164 
1 1 1 15 5  31  o 1.180629  0.4015020 0.1292729      2.212246  -0.1080109     5.639600  0.1724253      2.405008  1.296953  0.6362200 1.064305  0.4899384 0.2326480      0.8030041 
1 1 1 15 6  -26 o 1.754915  0.8215795 11.00002       7.214851  11.00002       7.214851  0.000000       0.000000  1.754915  0.8215795 ?         ?         ?              ?         
1 1 1 15 6  -25 o 1.178372  0.4150887 -2.706897      3.313944  -2.467525      6.836872  -2.780408      3.788788  1.293854  0.6460037 1.062889  0.5214152 0.2309648      0.8301774 
1 1 1 15 6  -24 o 1.594495  0.4707982 3.838545       3.288674  -6.965019      6.078948  8.308803       3.910309  1.154481  0.5809638 2.034509  0.7410026 -0.8800284     0.9415964 
1 1 1 15 6  -23 o 1.662603  0.6976752 5.017387       3.916948  0.000000       0.000000  5.017387       3.916948  ?         ?         1.662603  0.6976752 ?              ?         
1 1 1 15 6  -22 o 1.056289  0.3643699 -3.119601      2.513593  -2.156983      3.552700  -4.084453      3.556819  1.102889  0.5327204 1.009689  0.4972633 0.9319949E-01  0.7287399 
1 1 1 15 6  -21 f 1.282639  0.4169312 0.4366942      2.477479  1.454719       3.419274  -0.6884517     3.594671  1.355944  0.6082083 1.209333  0.5704465 0.1466104      0.8338624 
1 1 1 15 6  -20 o 1.648055  0.4822896 4.089474       2.601713  3.633218       3.710343  4.530811       3.649175  1.596565  0.6749619 1.699545  0.6890859 -0.1029794     0.9645792 
1 1 1 15 6  -19 o 1.687281  0.4894353 4.328913       2.652429  3.820019       3.848456  4.789383       3.660779  1.630032  0.6881666 1.744530  0.6961426 -0.1144984     0.9788706 
1 1 1 15 6  -18 f 1.250377  0.4126842 -0.6927981     2.377588  1.697585       4.068735  -1.932299      2.929876  1.453263  0.6566185 1.047491  0.5000852 0.4057714      0.8253685 
1 1 1 15 6  -17 o 1.932005  0.4992581 5.806323       2.411449  6.541388       4.419632  5.494730       2.877516  1.932131  0.7668180 1.931879  0.6395503 0.2521276E-03  0.9985161 
1 1 1 15 6  -16 o 1.538692  0.4504376 2.931342       2.195865  3.089541       3.772946  2.850307       2.700321  1.571598  0.6730407 1.505786  0.5988256 0.6581140E-01  0.9008752 
1 1 1 15 6  -15 o 1.220158  0.5441584 0.5463502      2.695291  0.000000       0.000000  0.5463502      2.695291  ?         ?         1.220158  0.5441584 ?              ?         
1 1 1 15 6  -14 o 1.333929  0.3857511 0.7959114      1.893959  -2.450221      2.689266  3.990402       2.667789  0.9740447 0.4687192 1.693813  0.6127952 -0.7197682     0.7715022 
1 1 1 15 6  -13 o 2.098325  0.6349643 6.322446       2.892605  0.000000       0.000000  6.322446       2.892605  ?         ?         2.098325  0.6349643 ?              ?         
1 1 1 15 6  -12 o 2.096485  0.4432519 6.262289       2.002897  5.992663       3.075939  6.460760       2.639039  2.014344  0.6609637 2.178626  0.5907757 -0.1642823     0.8865038 
1 1 1 15 6  -11 o 1.488810  0.4184609 2.460436       1.898762  3.892176       2.821706  1.275636       2.566860  1.682866  0.6265810 1.294754  0.5548282 0.3881121      0.8369218 
1 1 1 15 6  -10 o 1.289577  0.3819194 0.6005103      1.792071  3.345855       2.674988  -1.634941      2.413826  1.599427  0.6069441 0.9797277 0.4637550 0.6196991      0.7638389 
1 1 1 15 6  -9  o 1.068761  0.3438161 -1.165942      1.663053  1.365572       2.533158  -3.083566      2.204723  1.306202  0.5552229 0.8313205 0.4056668 0.4748814      0.6876322 
1 1 1 15 6  -8  o 2.202705  0.6538079 6.948657       3.088748  6.948657       3.088748  0.000000       0.000000  2.202705  0.6538079 ?         ?         ?              ?         
1 1 1 15 6  -7  o 0.7926015 0.3924978 -4.322287      2.324566  -4.322287      2.324566  0.000000       0.000000  0.7926015 0.3924978 ?         ?         ?              ?         
1 1 1 15 6  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 6  -5  o 1.291110  0.5513909 1.211963       2.519696  1.211963       2.519696  0.000000       0.000000  1.291110  0.5513909 ?         ?         ?              ?         
1 1 1 15 6  -4  o 1.579890  0.6836368 2.669234       3.970819  0.000000       0.000000  2.669234       3.970819  ?         ?         1.579890  0.6836368 ?              ?         
1 1 1 15 6  -3  o 0.8752916 0.2971009 -2.170186      1.497650  -1.418487      1.892423  -3.430007      2.449914  0.8786100 0.4142770 0.8719733 0.4259699 0.6636679E-02  0.5942018 
1 1 1 15 6  -2  o 1.392890  0.5630578 2.004211       2.428558  0.000000       0.000000  2.004211       2.428558  ?         ?         1.392890  0.5630578 ?              ?         
1 1 1 15 6  -1  o 1.881910  0.4976877 3.479132       2.539240  0.5878464      3.037186  10.19280       4.628133  1.294346  0.5774139 2.469473  0.8107808 -1.175127      0.9953755 
1 1 1 15 6  0   o 1.662537  0.4790014 3.246020       2.214069  2.838178       2.517231  4.639877       4.653570  1.529839  0.5867946 1.795235  0.7572592 -0.2653964     0.9580029 
1 1 1 15 6  1   f 1.244706  0.3676175 1.191525       1.510042  1.429487       2.332559  1.019847       1.981238  1.299669  0.5413406 1.189743  0.4975147 0.1099263      0.7352350 
1 1 1 15 6  2   o 1.211693  0.3952323 0.1568189      1.771955  -2.045609      4.709238  0.5200695      1.912506  1.319289  0.6309993 1.104096  0.4761032 0.2151936      0.7904646 
1 1 1 15 6  3   o 2.540243  0.4987358 8.716036       2.275174  11.34327       5.128623  8.072307       2.538651  2.529144  0.8540840 2.551341  0.5152572 -0.2219725E-01 0.9974716 
1 1 1 15 6  4   o 1.306679  0.4431848 -2.376987      3.354087  -1.132345      4.659195  -3.715851      4.832333  1.360693  0.6441486 1.252664  0.6088707 0.1080291      0.8863696 
1 1 1 15 6  5   o 1.263420  0.6047363 -2.216190      4.343754  0.000000       0.000000  -2.216190      4.343754  ?         ?         1.263420  0.6047363 ?              ?         
1 1 1 15 6  6   o 1.492855  0.6808634 1.242517       4.502482  0.000000       0.000000  1.242517       4.502482  ?         ?         1.492855  0.6808634 ?              ?         
1 1 1 15 6  7   o 2.132619  0.5342853 6.176205       2.458497  4.983465       2.772112  10.57098       5.321156  1.887424  0.6278665 2.377815  0.8646542 -0.4903910     1.068571  
1 1 1 15 6  8   o 1.358847  0.5502688 1.891060       2.323916  1.891060       2.323916  0.000000       0.000000  1.358847  0.5502688 ?         ?         ?              ?         
1 1 1 15 6  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 6  10  o 1.103574  0.4749798 0.5881060      1.896221  0.000000       0.000000  0.5881060      1.896221  ?         ?         1.103574  0.4749798 ?              ?         
1 1 1 15 6  11  o 1.438476  0.4449940 1.535808       1.684536  3.749180       5.008100  1.253442       1.788762  1.688500  0.7480098 1.188453  0.4822446 0.5000467      0.8899879 
1 1 1 15 6  12  o 1.939783  0.4905447 5.140492       2.026906  7.133009       5.172806  4.779074       2.203078  1.977496  0.8132675 1.902070  0.5487554 0.7542634E-01  0.9810894 
1 1 1 15 6  13  o 1.521734  0.4217679 2.943040       1.836183  1.484807       3.820441  3.381070       2.093880  1.434585  0.6432314 1.608882  0.5457160 -0.1742969     0.8435357 
1 1 1 15 6  14  f 1.179782  0.5676261 -2.443318      3.940013  -2.443318      3.940013  0.000000       0.000000  1.179782  0.5676261 ?         ?         ?              ?         
1 1 1 15 6  15  o 1.745153  0.4995940 4.060964       2.146501  5.394323       6.738760  3.910403       2.264451  1.789288  0.8223541 1.701018  0.5675476 0.8826995E-01  0.9991879 
1 1 1 15 6  16  o 1.401172  0.4294766 1.730413       2.303703  -1.310932      4.371441  2.899812       2.710648  1.288932  0.6141027 1.513412  0.6005651 -0.2244793     0.8589532 
1 1 1 15 6  17  o 1.515947  0.6650278 2.509748       3.868439  0.000000       0.000000  2.509748       3.868439  ?         ?         1.515947  0.6650278 ?              ?         
1 1 1 15 6  18  f 1.539968  0.4634834 2.479130       2.311258  5.033991       4.226607  1.389246       2.760568  1.766387  0.7316281 1.313550  0.5691992 0.4528371      0.9269667 
1 1 1 15 6  19  o 1.383594  0.4664669 -0.3173420     3.257607  -1.036826      3.888985  1.374772       5.964041  1.238258  0.5868565 1.528931  0.7252344 -0.2906730     0.9329338 
1 1 1 15 6  20  o 1.442728  0.4894965 0.1544912      3.567482  -0.7642744     4.148588  2.762306       6.989342  1.275065  0.6048297 1.610391  0.7698105 -0.3353257     0.9789929 
1 1 1 15 6  21  o 1.796109  0.5776248 6.012661       4.388552  2.863117       5.553341  11.25076       7.161721  1.560111  0.7272123 2.032106  0.8976436 -0.4719956     1.155250  
1 1 1 15 6  22  o 1.298961  0.4580669 -4.893128      4.782164  -5.778828      6.590198  -3.908032      6.950151  1.262591  0.6309710 1.335331  0.6642115 -0.7273936E-01 0.9161339 
1 1 1 15 6  23  o 1.765224  0.4634474 3.483579       2.605754  11.03086       4.124162  -1.531285      3.361787  2.432144  0.7622470 1.098305  0.5273646 1.333840       0.9268947 
1 1 1 15 6  24  o 1.041803  0.3722588 -7.347139      3.380476  -7.427608      4.129079  -7.183563      5.887058  0.9491963 0.4778046 1.134410  0.5709721 -0.1852138     0.7445175 
1 1 1 15 6  25  o 1.288121  0.4135827 1.573576       2.050139  2.508658       4.251102  1.290190       2.340266  1.392049  0.6445426 1.184193  0.5184280 0.2078557      0.8271655 
1 1 1 15 6  26  o 1.061345  0.3651689 -1.180501      1.889138  0.5080582      4.223490  -1.602828      2.112214  1.255867  0.5998031 0.8668221 0.4166887 0.3890452      0.7303377 
1 1 1 15 7  -21 o 1.880432  0.6764361 6.697668       3.244727  0.000000       0.000000  6.697668       3.244727  ?         ?         1.880432  0.6764361 ?              ?         
1 1 1 15 7  -20 o 1.110014  0.3672785 -0.3017632     2.104174  -2.307276      3.138231  1.336236       2.836149  0.9974698 0.4861366 1.222557  0.5506772 -0.2250876     0.7345571 
1 1 1 15 7  -19 o 0.8859288 0.4344266 -2.926120      2.621531  0.000000       0.000000  -2.926120      2.621531  ?         ?         0.8859288 0.4344266 ?              ?         
1 1 1 15 7  -18 o 1.410853  0.4165443 2.141912       2.113717  5.476651       3.163337  -0.5479621     2.841061  1.744990  0.6605436 1.076715  0.5076603 0.6682744      0.8330887 
1 1 1 15 7  -17 o 1.938120  0.4697658 6.378405       2.228407  8.171126       3.319958  4.908489       3.006232  2.175896  0.6842226 1.700345  0.6438626 0.4755514      0.9395316 
1 1 1 15 7  -16 o 1.656185  0.4482299 4.334912       2.201979  2.348073       3.138485  6.261103       3.090214  1.385466  0.6036126 1.926904  0.6627911 -0.5414374     0.8964598 
1 1 1 15 7  -15 o 1.181593  0.3693359 0.1881145      1.909019  -2.956743      2.906566  2.573940       2.531623  0.9570476 0.4667462 1.406139  0.5725241 -0.4490915     0.7386717 
1 1 1 15 7  -14 o 1.775270  0.4632104 5.082077       2.233300  3.963896       3.344742  5.981653       3.000029  1.608886  0.6569145 1.941653  0.6532373 -0.3327671     0.9264209 
1 1 1 15 7  -13 o 2.061816  0.4036361 6.321188       2.092981  2.028808       3.117953  9.841660       2.823716  1.390924  0.6038250 2.732707  0.5358019 -1.341783      0.8072721 
1 1 1 15 7  -12 o 1.873853  0.4459409 4.999244       2.134412  8.105965       3.200934  2.511956       2.864103  2.308274  0.6601324 1.439432  0.5997319 0.8688421      0.8918818 
1 1 1 15 7  -11 o 1.212279  0.3740975 0.2049925      1.903225  -2.812962      2.838417  2.670254       2.565378  0.9693754 0.4701276 1.455182  0.5820444 -0.4858068     0.7481949 
1 1 1 15 7  -10 f 0.9087827 0.4379515 -2.302621      2.368141  0.000000       0.000000  -2.302621      2.368141  ?         ?         0.9087827 0.4379515 ?              ?         
1 1 1 15 7  -9  o 1.135337  0.3634509 -0.5414190E-01 1.734692  1.002044       2.750656  -0.7515879     2.235225  1.265550  0.5578066 1.005124  0.4660879 0.2604269      0.7269018 
1 1 1 15 7  -8  o 2.284992  0.4445671 7.484413       2.090934  7.923048       3.079966  7.109433       2.847724  2.335344  0.6402917 2.234641  0.6169168 0.1007028      0.8891343 
1 1 1 15 7  -7  o 1.411365  0.4112851 1.691665       1.921944  0.1001797E-02  2.493579  4.165876       3.016568  1.128409  0.5115558 1.694321  0.6441525 -0.5659121     0.8225702 
1 1 1 15 7  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 7  -5  o 1.269217  0.4130347 -0.7298382     2.650824  2.206964       3.318422  -5.908314      4.406515  1.453106  0.6268703 1.085328  0.5379816 0.3677785      0.8260694 
1 1 1 15 7  -4  o 1.804988  0.7815437 5.585677       5.196346  0.000000       0.000000  5.585677       5.196346  ?         ?         1.804988  0.7815437 ?              ?         
1 1 1 15 7  -3  o 1.287965  0.6328934 -4.223294      5.656595  0.000000       0.000000  -4.223294      5.656595  ?         ?         1.287965  0.6328934 ?              ?         
1 1 1 15 7  -2  f 1.399427  0.4354865 1.369778       2.489108  3.134645       3.252085  -1.126459      3.867664  1.558315  0.6433035 1.240538  0.5871580 0.3177764      0.8709729 
1 1 1 15 7  -1  o 1.325160  0.5328910 1.877053       2.163034  0.000000       0.000000  1.877053       2.163034  ?         ?         1.325160  0.5328910 ?              ?         
1 1 1 15 7  0   o 2.052239  0.8246089 8.184985       5.174895  0.000000       0.000000  8.184985       5.174895  ?         ?         2.052239  0.8246089 ?              ?         
1 1 1 15 7  1   o 1.723465  0.4146451 3.765636       1.841219  6.396796       2.773183  1.691471       2.462218  2.121729  0.6167058 1.325201  0.5544332 0.7965280      0.8292902 
1 1 1 15 7  2   o 1.196173  0.3639201 0.9332299      1.581425  -0.1654793     2.696071  1.509536       1.952615  1.148246  0.5249237 1.244100  0.5041889 -0.9585369E-01 0.7278402 
1 1 1 15 7  3   o 1.897164  0.4028470 4.320549       1.704870  7.868443       2.857861  2.360338       2.124257  2.390700  0.5989487 1.403628  0.5388908 0.9870726      0.8056940 
1 1 1 15 7  4   o 1.339657  0.4396729 0.5299910      1.976961  2.558911       5.443102  0.2216670      2.121865  1.590313  0.7338701 1.089001  0.4844415 0.5013119      0.8793457 
1 1 1 15 7  5   f 1.119799  0.5550787 -5.975874      4.691811  0.000000       0.000000  -5.975874      4.691811  ?         ?         1.119799  0.5550787 ?              ?         
1 1 1 15 7  6   o 1.276680  0.4976126 1.776106       1.832003  0.000000       0.000000  1.776106       1.832003  ?         ?         1.276680  0.4976126 ?              ?         
1 1 1 15 7  7   o 1.239598  0.6016410 -2.848840      4.672514  0.000000       0.000000  -2.848840      4.672514  ?         ?         1.239598  0.6016410 ?              ?         
1 1 1 15 7  8   o 1.344432  0.6230814 0.3594013      3.986464  0.000000       0.000000  0.3594013      3.986464  ?         ?         1.344432  0.6230814 ?              ?         
1 1 1 15 7  9   o 1.896758  0.4954139 4.834330       2.375978  2.845919       2.850854  9.356759       4.299399  1.498219  0.6085032 2.295297  0.7819614 -0.7970773     0.9908279 
1 1 1 15 7  10  o 1.629736  0.5821692 3.678091       2.399406  0.000000       0.000000  3.678091       2.399406  ?         ?         1.629736  0.5821692 ?              ?         
1 1 1 15 7  11  o 1.614120  0.7313609 3.554914       5.089057  3.554914       5.089057  0.000000       0.000000  1.614120  0.7313609 ?         ?         ?              ?         
1 1 1 15 7  12  o 1.220005  0.4051929 -0.9232900E-01 2.059145  -0.1819216     2.297362  0.2737160      4.643662  1.065155  0.4860116 1.374855  0.6484733 -0.3096997     0.8103857 
1 1 1 15 7  13  o 1.437282  0.4261332 2.520378       2.176618  -3.685515      5.660792  3.597082       2.357888  1.274685  0.6276852 1.599879  0.5765147 -0.3251940     0.8522664 
1 1 1 15 7  14  o 1.265510  0.4059348 0.8692864      2.038303  1.177590       3.899491  0.7533817      2.390941  1.359884  0.6252093 1.171136  0.5179242 0.1887478      0.8118696 
1 1 1 15 7  15  o 1.729984  0.5538648 3.374592       3.588789  14.72273       7.079017  -0.5508803     4.163480  2.204973  0.9322463 1.254996  0.5983157 0.9499763      1.107730  
1 1 1 15 7  16  o 1.615169  0.4277889 4.248767       2.070398  1.456654       3.988678  5.278494       2.422276  1.353097  0.6257402 1.877240  0.5834916 -0.5241424     0.8555778 
1 1 1 15 7  17  o 1.426261  0.6542286 2.571387       4.236644  2.571387       4.236644  0.000000       0.000000  1.426261  0.6542286 ?         ?         ?              ?         
1 1 1 15 7  18  o 1.343961  0.6351159 1.430924       4.493169  1.430924       4.493169  0.000000       0.000000  1.343961  0.6351159 ?         ?         ?              ?         
1 1 1 15 7  19  o 1.836617  0.8503045 12.40620       7.395988  12.40620       7.395988  0.000000       0.000000  1.836617  0.8503045 ?         ?         ?              ?         
1 1 1 15 7  20  o 1.082562  0.5311787 -2.558167      3.938623  -2.558167      3.938623  0.000000       0.000000  1.082562  0.5311787 ?         ?         ?              ?         
1 1 1 15 7  21  o 1.370062  0.4505679 1.744772       3.408073  5.157705       4.041611  -6.654378      6.340278  1.587956  0.6884133 1.152167  0.5814920 0.4357886      0.9011359 
1 1 1 15 8  -12 o 1.617271  0.4546129 4.645301       2.176641  5.796680       3.368558  3.819969       2.851997  1.726495  0.6742564 1.508047  0.6099753 0.2184478      0.9092258 
1 1 1 15 8  -11 o 1.486238  0.6143203 3.685259       2.971037  3.685259       2.971037  0.000000       0.000000  1.486238  0.6143203 ?         ?         ?              ?         
1 1 1 15 8  -10 o 1.063014  0.3569566 -0.7475610     2.021409  0.5956744E-01  3.098989  -1.345281      2.666843  1.140354  0.5353259 0.9856747 0.4723327 0.1546794      0.7139132 
1 1 1 15 8  -9  o 1.668997  0.4428638 5.056500       2.331266  1.633299       3.917515  6.933436       2.900809  1.315217  0.6122993 2.022777  0.6400024 -0.7075604     0.8857276 
1 1 1 15 8  -8  o 0.9830943 0.3420043 -3.093924      2.049348  -0.1222602     3.579440  -4.543025      2.499566  1.181012  0.5606786 0.7851768 0.3918000 0.3958350      0.6840085 
1 1 1 15 8  -7  o 1.873702  0.4426418 6.000545       1.968866  5.602745       3.536012  6.179293       2.370288  1.708511  0.6833513 2.038894  0.5628125 -0.3303837     0.8852835 
1 1 1 15 8  -6  o 1.232145  0.5484725 1.376898       2.724374  0.000000       0.000000  1.376898       2.724374  ?         ?         1.232145  0.5484725 ?              ?         
1 1 1 15 8  -5  o 1.089900  0.3653370 -0.8069346     2.163196  -2.455925      3.453115  0.2581804      2.775238  1.044958  0.5094263 1.134841  0.5238027 -0.8988237E-01 0.7306740 
1 1 1 15 8  -4  o 2.179150  0.5724770 6.999554       2.527364  0.000000       0.000000  6.999554       2.527364  ?         ?         2.179150  0.5724770 ?              ?         
1 1 1 15 8  -3  o 0.9540164 0.3254282 -1.698456      1.787561  -4.200383      3.436878  -0.7706600     2.092921  0.9665220 0.4783788 0.9415109 0.4413250 0.2501106E-01  0.6508564 
1 1 1 15 8  -2  o 1.379740  0.4533626 0.8027158      2.772274  -1.670412      3.361273  6.064007       4.902602  1.080060  0.5208135 1.679420  0.7422290 -0.5993599     0.9067252 
1 1 1 15 8  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 15 8  0   o 1.605269  0.5086690 4.847055       3.460233  6.919705       4.798823  2.602352       4.994030  1.763442  0.7572252 1.447097  0.6794016 0.3163453      1.017338  
1 1 1 15 8  1   o 1.005746  0.3511133 -2.902121      2.259791  -2.108418      2.574780  -5.563712      4.714999  0.9346933 0.4519679 1.076799  0.5374451 -0.1421054     0.7022266 
1 1 1 15 8  2   o 1.546097  0.5049748 4.282201       3.652613  4.402964       5.361227  4.177587       4.989890  1.551910  0.7204162 1.540283  0.7078125 0.1162612E-01  1.009950  
1 1 1 15 8  3   o 1.256122  0.4075678 1.278189       1.864936  -0.6576358     5.706193  1.509694       1.973301  1.319486  0.6457454 1.192757  0.4974523 0.1267288      0.8151355 
1 1 1 15 8  4   o 2.302663  0.4658313 8.668139       2.196225  9.344870       3.862036  8.344698       2.669970  2.198959  0.7411609 2.406368  0.5645137 -0.2074091     0.9316626 
1 1 1 15 8  5   o 1.326806  0.4032364 2.195635       1.900391  1.469313       3.461308  2.509060       2.273748  1.296106  0.5933530 1.357506  0.5461963 -0.6139946E-01 0.8064727 
1 1 1 15 8  6   o 1.054350  0.4832607 0.9042966E-01  2.305577  0.000000       0.000000  0.9042966E-01  2.305577  ?         ?         1.054350  0.4832607 ?              ?         
1 1 1 15 8  7   o 1.527747  0.4701086 3.491724       2.800460  0.4680785      3.782359  7.160412       4.166320  1.238691  0.5845557 1.816803  0.7364122 -0.5781116     0.9402171 
1 1 1 15 8  8   o 0.8753133 0.4222645 -1.831936      2.215180  0.000000       0.000000  -1.831936      2.215180  ?         ?         0.8753133 0.4222645 ?              ?         
1 1 1 15 8  9   o 1.091167  0.5344693 -2.435857      3.934162  0.000000       0.000000  -2.435857      3.934162  ?         ?         1.091167  0.5344693 ?              ?         
1 1 1 15 8  10  o 1.458021  0.4512284 3.559944       2.610314  1.183035       5.099685  4.403773       3.038534  1.334880  0.6431372 1.581161  0.6330900 -0.2462810     0.9024569 
1 1 1 15 8  11  o 1.058204  0.5268742 -4.458889      4.416814  0.000000       0.000000  -4.458889      4.416814  ?         ?         1.058204  0.5268742 ?              ?         
1 1 1 15 8  12  o 1.690969  0.4767974 5.846701       2.543052  4.572518       5.801547  6.149755       2.829357  1.498114  0.7119719 1.883824  0.6343809 -0.3857101     0.9535949 
1 1 1 16 0  -40 o 2.265535  0.6763699 7.510741       4.160833  10.36434       6.035061  4.925472       5.744314  2.650473  1.036665  1.880598  0.8690403 0.000000       0.000000  
1 1 1 16 0  -39 o 2.005848  0.6327625 4.676141       4.099923  9.498503       5.958539  0.3401344      5.650083  2.578125  1.020765  1.433570  0.7480586 0.000000       0.000000  
1 1 1 16 0  -38 o 2.695943  0.9739037 8.334503       4.818944  0.000000       0.000000  8.334503       4.818944  2.695943  0.9739037 2.695943  0.9739037 0.000000       0.000000  
1 1 1 16 0  -37 o 2.528624  1.020033  8.170927       6.129339  8.170927       6.129339  0.000000       0.000000  2.528624  1.020033  2.528624  1.020033  0.000000       0.000000  
1 1 1 16 0  -36 o 2.643822  0.7063377 7.984665       4.275673  2.434534       6.123051  13.26640       5.973165  1.793902  0.8610336 3.493742  1.119943  0.000000       0.000000  
1 1 1 16 0  -35 o 2.631843  1.034364  8.174277       6.051418  8.174277       6.051418  0.000000       0.000000  2.631843  1.034364  2.631843  1.034364  0.000000       0.000000  
1 1 1 16 0  -34 o 1.420508  0.7608249 -2.171614      6.267028  -2.171614      6.267028  0.000000       0.000000  1.420508  0.7608249 1.420508  0.7608249 0.000000       0.000000  
1 1 1 16 0  -33 o 3.138219  1.106029  10.91052       6.078175  10.91052       6.078175  0.000000       0.000000  3.138219  1.106029  3.138219  1.106029  0.000000       0.000000  
1 1 1 16 0  -32 o 2.194692  0.9407956 4.966703       5.799439  4.966703       5.799439  0.000000       0.000000  2.194692  0.9407956 2.194692  0.9407956 0.000000       0.000000  
1 1 1 16 0  -31 f 4.011925  1.107919  16.05776       6.161860  16.05776       6.161860  0.000000       0.000000  4.011925  1.107919  4.011925  1.107919  0.000000       0.000000  
1 1 1 16 0  -30 o 1.031971  0.6072395 -7.591697      5.355920  -7.591697      5.355920  0.000000       0.000000  1.031971  0.6072395 1.031971  0.6072395 0.000000       0.000000  
1 1 1 16 0  -29 o 1.196196  0.6462740 -3.218804      4.632937  -3.218804      4.632937  0.000000       0.000000  1.196196  0.6462740 1.196196  0.6462740 0.000000       0.000000  
1 1 1 16 0  -28 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -27 o 3.956074  1.104234  15.12826       6.075155  0.000000       0.000000  15.12826       6.075155  3.956074  1.104234  3.956074  1.104234  0.000000       0.000000  
1 1 1 16 0  -26 o 2.123341  0.9162405 3.901004       5.568477  0.000000       0.000000  3.901004       5.568477  2.123341  0.9162405 2.123341  0.9162405 0.000000       0.000000  
1 1 1 16 0  -25 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -23 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -22 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -21 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -20 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -17 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  5   o 1.814232  0.8215215 1.253638       4.921713  0.000000       0.000000  1.253638       4.921713  1.814232  0.8215215 1.814232  0.8215215 0.000000       0.000000  
1 1 1 16 0  6   o 2.093345  0.8855850 3.005750       5.015206  0.000000       0.000000  3.005750       5.015206  2.093345  0.8855850 2.093345  0.8855850 0.000000       0.000000  
1 1 1 16 0  7   o 3.807084  1.245565  13.82804       7.410110  0.000000       0.000000  13.82804       7.410110  3.807084  1.245565  3.807084  1.245565  0.000000       0.000000  
1 1 1 16 0  8   o 1.213888  0.6568286 -4.109306      4.806002  0.000000       0.000000  -4.109306      4.806002  1.213888  0.6568286 1.213888  0.6568286 0.000000       0.000000  
1 1 1 16 0  9   o 2.728529  0.9619860 6.396046       4.599286  0.000000       0.000000  6.396046       4.599286  2.728529  0.9619860 2.728529  0.9619860 0.000000       0.000000  
1 1 1 16 0  10  o 1.605092  0.5501415 -0.6265010     3.611396  0.4118798      5.215556  -1.582921      5.005490  1.734434  0.8142502 1.475750  0.7400131 0.000000       0.000000  
1 1 1 16 0  11  o 3.242154  0.7423338 9.316733       3.893089  12.03681       5.631969  6.827689       5.387483  3.693817  1.076847  2.790490  1.022076  0.000000       0.000000  
1 1 1 16 0  12  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 0  13  o 3.903089  0.7558893 13.34401       4.075270  13.66371       5.942879  13.06024       5.599078  3.938035  1.088349  3.868143  1.049272  0.000000       0.000000  
1 1 1 16 0  14  o 2.743584  0.7078463 6.447007       3.642098  6.667246       4.996304  6.197273       5.320366  2.792225  0.9969345 2.694943  1.005140  0.000000       0.000000  
1 1 1 16 0  15  o 1.545762  0.7721236 -1.600147      5.397514  -1.600147      5.397514  0.000000       0.000000  1.545762  0.7721236 1.545762  0.7721236 0.000000       0.000000  
1 1 1 16 0  16  o 2.742014  0.7367713 6.269660       4.077779  8.111530       6.391502  5.005278       5.295568  3.004321  1.108753  2.479706  0.9705644 0.000000       0.000000  
1 1 1 16 0  17  o 1.612663  0.5538313 -0.7948344     3.697135  -2.252228      5.386229  0.5035614      5.083935  1.478411  0.7530566 1.746916  0.8122945 0.000000       0.000000  
1 1 1 16 0  18  o 1.057864  0.6172944 -8.308774      5.373404  -8.308774      5.373404  0.000000       0.000000  1.057864  0.6172944 1.057864  0.6172944 0.000000       0.000000  
1 1 1 16 0  19  o 0.7002933 0.5156080 -13.64368      5.123257  -13.64368      5.123257  0.000000       0.000000  0.7002933 0.5156080 0.7002933 0.5156080 0.000000       0.000000  
1 1 1 16 0  20  o 1.070949  0.6203085 -7.607956      5.288254  -7.607956      5.288254  0.000000       0.000000  1.070949  0.6203085 1.070949  0.6203085 0.000000       0.000000  
1 1 1 16 0  21  o 2.306787  0.9572190 4.365105       5.662154  4.365105       5.662154  0.000000       0.000000  2.306787  0.9572190 2.306787  0.9572190 0.000000       0.000000  
1 1 1 16 0  22  o 1.094591  0.6318042 -7.218658      5.421937  -7.218658      5.421937  0.000000       0.000000  1.094591  0.6318042 1.094591  0.6318042 0.000000       0.000000  
1 1 1 16 0  23  o 2.268144  0.9552442 4.510177       5.787638  4.510177       5.787638  0.000000       0.000000  2.268144  0.9552442 2.268144  0.9552442 0.000000       0.000000  
1 1 1 16 0  24  o 2.557049  0.7114864 6.325703       4.071362  7.988544       5.928705  4.841699       5.600824  2.816547  1.057016  2.297551  0.9526643 0.000000       0.000000  
1 1 1 16 0  25  o 1.664354  0.4345229 2.938950       1.472468  3.508345       1.528285  -4.431722      5.498590  2.085628  0.5351014 1.243081  0.6847680 0.000000       0.000000  
1 1 1 16 0  26  o 2.642164  0.6046244 4.233656       1.593977  3.742189       1.663853  9.718954       5.558636  2.148887  0.5644148 3.135440  1.069448  0.000000       0.000000  
1 1 1 16 0  27  o 2.946140  0.7616112 8.926296       4.217961  9.956898       6.184761  8.030129       5.767291  3.091443  1.107487  2.800836  1.045791  0.000000       0.000000  
1 1 1 16 0  28  o 4.185624  0.5803308 20.70054       2.346830  21.83648       2.541526  14.12700       6.113885  4.581830  0.2797371 3.789419  1.126447  0.000000       0.000000  
1 1 1 16 0  29  o 1.262623  0.5449198 8.592448       1.898379  6.797928       6.255350  8.774491       1.992342  2.525247  1.025093  0.000000  0.3700461 0.000000       0.000000  
1 1 1 16 0  30  o 1.762198  0.4045622 2.536829       1.171484  1.781492       1.706485  3.210073       1.611085  1.532220  0.5701042 1.992177  0.5741634 0.000000       0.000000  
1 1 1 16 0  31  o 1.356991  0.4162726 1.597668       1.198023  -7.118022      6.065822  1.951447       1.222095  1.137141  0.6607468 1.576842  0.5065027 0.000000       0.000000  
1 1 1 16 0  32  o 1.279717  0.4189960 1.000275       1.445909  -4.920897      5.290617  1.478233       1.503133  1.149569  0.6482462 1.409865  0.5310437 0.000000       0.000000  
1 1 1 16 0  33  o 1.145780  0.3337991 0.7063892      0.9761982 0.1362489      1.364566  1.304053       1.397115  0.9543756 0.4323643 1.337184  0.5086733 0.000000       0.000000  
1 1 1 16 0  34  o 1.002321  0.3148930 -0.2917900E-01 1.003735  1.220201       1.489827  -1.067648      1.358267  1.314665  0.5146976 0.6899768 0.3629281 0.000000       0.000000  
1 1 1 16 0  35  o 1.636235  0.5134162 1.764003       1.654604  2.004638       6.157840  1.745277       1.717776  1.769760  0.8560541 1.502711  0.5670592 0.000000       0.000000  
1 1 1 16 0  36  o 1.903814  0.5790583 1.090424       1.634133  8.741499       6.130104  0.5051292      1.695485  2.682910  1.046738  1.124717  0.4955536 0.000000       0.000000  
1 1 1 16 0  37  o 1.153414  0.3607008 0.5053523      1.203117  0.9611453      2.104944  0.2842025      1.466223  1.297437  0.5616174 1.009392  0.4527760 0.000000       0.000000  
1 1 1 16 0  38  o 1.979757  0.5959616 1.789392       1.978290  10.01694       6.265099  0.8781990      2.084961  2.702596  1.056584  1.256919  0.5516433 0.000000       0.000000  
1 1 1 16 0  39  o 2.094449  0.5866887 3.941939       2.022608  7.559494       6.369536  3.536259       2.133005  2.208039  0.9665576 1.980859  0.6652677 0.000000       0.000000  
1 1 1 16 0  40  o 1.711189  0.5853660 3.475304       4.058893  3.023582       5.509665  4.011399       6.002194  1.664404  0.8072457 1.757974  0.8479198 0.000000       0.000000  
1 1 1 16 1  -38 o 1.362811  0.4429500 2.400337       2.748958  1.950079       3.690425  2.961577       4.120214  1.319765  0.6073024 1.405857  0.6449825 -0.8609223E-01 0.8858999 
1 1 1 16 1  -37 o 1.679821  0.4580491 5.212828       2.551581  7.415621       3.190412  1.303127       4.250419  2.041852  0.6733035 1.317791  0.6212071 0.7240610      0.9160981 
1 1 1 16 1  -36 o 2.045611  0.4882308 7.902330       2.591505  9.165446       3.236056  5.643916       4.327091  2.396045  0.6560603 1.695176  0.7232302 0.7008687      0.9764615 
1 1 1 16 1  -35 o 1.443394  0.4791281 0.6374911      2.821983  -1.040270      3.198289  6.535189       5.996445  1.126372  0.5333571 1.760416  0.7961062 -0.6340436     0.9582561 
1 1 1 16 1  -34 o 1.429376  0.4759033 0.2624160      2.786684  -1.099907      3.141309  5.294856       6.037539  1.128912  0.5327408 1.729840  0.7887477 -0.6009276     0.9518065 
1 1 1 16 1  -33 o 1.510653  0.4500460 2.527925       2.645777  4.591407       3.052172  -3.710016      5.306757  1.754491  0.6519795 1.266814  0.6205547 0.4876769      0.9000919 
1 1 1 16 1  -32 o 1.706136  0.5253639 4.055059       3.068093  3.493602       3.550356  5.710876       6.097054  1.608234  0.6686977 1.804038  0.8104766 -0.1958045     1.050728  
1 1 1 16 1  -31 o 1.333051  0.4437535 -0.2412124     2.892412  0.7594674      3.315392  -3.429502      5.917880  1.319450  0.5947548 1.346652  0.6587378 -0.2720118E-01 0.8875070 
1 1 1 16 1  -30 o 1.497536  0.4848105 1.329785       3.365019  3.031259       4.112194  -2.118782      5.854373  1.593983  0.6927127 1.401090  0.6784646 0.1928926      0.9696211 
1 1 1 16 1  -29 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  -28 o 1.297323  0.6325481 -3.939128      5.329462  0.000000       0.000000  -3.939128      5.329462  ?         ?         1.297323  0.6325481 ?              ?         
1 1 1 16 1  -27 o 2.042281  0.8491263 7.404975       5.724307  0.000000       0.000000  7.404975       5.724307  ?         ?         2.042281  0.8491263 ?              ?         
1 1 1 16 1  -26 o 1.399528  0.4549789 -0.2476930     2.996318  1.942428       4.163312  -2.601034      4.315660  1.545414  0.6834435 1.253642  0.6007730 0.2917715      0.9099578 
1 1 1 16 1  -25 o 1.451197  0.4740165 0.9591162E-01  3.247291  1.456650       4.043889  -2.374563      5.448816  1.500633  0.6680867 1.401761  0.6726266 0.9887183E-01  0.9480329 
1 1 1 16 1  -24 o 1.931724  0.7544305 5.509233       4.217387  5.509233       4.217387  0.000000       0.000000  1.931724  0.7544305 ?         ?         ?              ?         
1 1 1 16 1  -23 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  -22 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  -21 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  -20 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  -18 o 1.376430  0.6132435 0.3719530      3.413993  0.3719530      3.413993  0.000000       0.000000  1.376430  0.6132435 ?         ?         ?              ?         
1 1 1 16 1  -17 o 1.722438  0.6790953 3.315357       3.445083  3.315357       3.445083  0.000000       0.000000  1.722438  0.6790953 ?         ?         ?              ?         
1 1 1 16 1  -16 o 3.468617  0.5528977 13.99599       3.835581  13.99599       3.835581  0.000000       0.000000  3.468617  0.5528977 ?         ?         ?              ?         
1 1 1 16 1  -15 o 1.359349  0.6103058 -0.1954884     3.451433  -0.1954884     3.451433  0.000000       0.000000  1.359349  0.6103058 ?         ?         ?              ?         
1 1 1 16 1  -14 o 1.172031  0.5496175 -2.135747      3.252061  -2.135747      3.252061  0.000000       0.000000  1.172031  0.5496175 ?         ?         ?              ?         
1 1 1 16 1  -13 o 1.193676  0.5539808 -1.655997      3.167310  -1.655997      3.167310  0.000000       0.000000  1.193676  0.5539808 ?         ?         ?              ?         
1 1 1 16 1  -12 o 3.359829  0.5500854 12.86084       3.696385  12.86084       3.696385  0.000000       0.000000  3.359829  0.5500854 ?         ?         ?              ?         
1 1 1 16 1  -11 o 1.830068  0.6704589 3.829981       3.207953  3.829981       3.207953  0.000000       0.000000  1.830068  0.6704589 ?         ?         ?              ?         
1 1 1 16 1  -10 o 2.315842  0.6602454 6.652324       3.207143  6.652324       3.207143  0.000000       0.000000  2.315842  0.6602454 ?         ?         ?              ?         
1 1 1 16 1  -9  o 1.901477  0.6544854 4.291163       3.013495  4.291163       3.013495  0.000000       0.000000  1.901477  0.6544854 ?         ?         ?              ?         
1 1 1 16 1  -8  o 1.243844  0.5495608 -0.8016594E-01 2.685759  -0.8016594E-01 2.685759  0.000000       0.000000  1.243844  0.5495608 ?         ?         ?              ?         
1 1 1 16 1  -7  o 1.540923  0.6145774 2.079010       2.851838  2.079010       2.851838  0.000000       0.000000  1.540923  0.6145774 ?         ?         ?              ?         
1 1 1 16 1  -6  f 0.8941776 0.4187900 -1.535407      1.877965  -1.535407      1.877965  0.000000       0.000000  0.8941776 0.4187900 ?         ?         ?              ?         
1 1 1 16 1  -5  o 2.682936  0.4392128 7.832516       2.356759  7.832516       2.356759  0.000000       0.000000  2.682936  0.4392128 ?         ?         ?              ?         
1 1 1 16 1  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  -1  o 0.7908325 0.3690353 -1.160096      1.436361  -1.160096      1.436361  0.000000       0.000000  0.7908325 0.3690353 ?         ?         ?              ?         
1 1 1 16 1  0   o 2.058841  0.4660061 4.818520       1.874148  4.818520       1.874148  0.000000       0.000000  2.058841  0.4660061 ?         ?         ?              ?         
1 1 1 16 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  2   f 1.318637  0.4693903 1.763346       1.558514  1.763346       1.558514  0.000000       0.000000  1.318637  0.4693903 ?         ?         ?              ?         
1 1 1 16 1  3   o 2.587244  0.7688730 8.875413       4.269696  0.000000       0.000000  8.875413       4.269696  ?         ?         2.587244  0.7688730 ?              ?         
1 1 1 16 1  4   o 4.587573  0.6718153 25.40383       6.164003  0.000000       0.000000  25.40383       6.164003  ?         ?         4.587573  0.6718153 ?              ?         
1 1 1 16 1  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 1  6   o 2.260210  0.8670399 6.801610       5.496169  6.801610       5.496169  0.000000       0.000000  2.260210  0.8670399 ?         ?         ?              ?         
1 1 1 16 1  7   o 1.904320  0.8107914 3.207002       5.418042  3.207002       5.418042  0.000000       0.000000  1.904320  0.8107914 ?         ?         ?              ?         
1 1 1 16 1  8   o 1.733507  0.7706195 1.143339       5.360364  1.143339       5.360364  0.000000       0.000000  1.733507  0.7706195 ?         ?         ?              ?         
1 1 1 16 1  9   o 1.913459  0.7658781 3.942190       4.445180  3.942190       4.445180  0.000000       0.000000  1.913459  0.7658781 ?         ?         ?              ?         
1 1 1 16 1  10  o 1.404322  0.6322018 -0.3708719     3.732063  -0.3708719     3.732063  0.000000       0.000000  1.404322  0.6322018 ?         ?         ?              ?         
1 1 1 16 1  11  o 2.733146  0.5014185 9.465324       2.766017  8.724733       3.822243  10.27958       4.007830  2.615433  0.7117169 2.850858  0.7064992 -0.2354252     1.002837  
1 1 1 16 1  12  o 2.272071  0.5181826 6.548332       2.791192  8.863098       3.983479  4.315699       3.912169  2.616882  0.7322780 1.927261  0.7333634 0.6896211      1.036365  
1 1 1 16 1  13  o 1.720646  0.5275636 1.929443       3.198619  2.052111       3.862084  1.661532       5.707569  1.647595  0.6921464 1.793696  0.7963836 -0.1461015     1.055127  
1 1 1 16 1  14  o 1.998937  0.5608050 4.549539       3.180916  5.847363       5.568523  3.920934       3.875437  2.135738  0.8563706 1.862136  0.7243193 0.2736022      1.121610  
1 1 1 16 1  15  o 1.522071  0.4889641 -0.2374352E-01 3.106608  -0.7443318     5.432636  0.3263834      3.786865  1.587240  0.7327015 1.456902  0.6476820 0.1303380      0.9779281 
1 1 1 16 1  16  o 1.673430  0.5198407 1.415079       3.165121  3.528291       5.491593  0.3639096      3.873140  1.884153  0.8095772 1.462706  0.6523207 0.4214475      1.039681  
1 1 1 16 1  17  o 1.331198  0.4385738 -2.672930      3.056551  -7.631622      4.670537  1.041690       4.042411  1.131804  0.5597359 1.530593  0.6753398 -0.3987898     0.8771477 
1 1 1 16 1  18  o 1.592322  0.5204245 -0.3203024     3.969721  2.049425       5.468240  -2.960751      5.772145  1.722996  0.7712570 1.461647  0.6989486 0.2613487      1.040849  
1 1 1 16 1  19  o 1.245083  0.6021019 -4.115719      4.571650  -4.115719      4.571650  0.000000       0.000000  1.245083  0.6021019 ?         ?         ?              ?         
1 1 1 16 1  20  o 1.833771  0.7305307 4.435754       4.025199  4.435754       4.025199  0.000000       0.000000  1.833771  0.7305307 ?         ?         ?              ?         
1 1 1 16 1  21  o 1.236560  0.4260204 -4.014230      3.194957  -3.221688      3.846726  -5.776948      5.736820  1.165748  0.5608721 1.307372  0.6414018 -0.1416242     0.8520409 
1 1 1 16 1  22  o 1.862958  0.5492482 2.656425       3.205153  -0.4661790     3.778619  10.66613       6.051777  1.326107  0.6117749 2.399809  0.9123735 -1.073702      1.098496  
1 1 1 16 1  23  o 1.356894  0.4385022 -0.1393666     2.697532  1.085895       3.650427  -1.613318      4.003786  1.436034  0.6372734 1.277754  0.6025109 0.1582798      0.8770044 
1 1 1 16 1  24  o 1.742326  0.5003506 3.916438       2.717297  3.878359       3.646425  3.963990       4.074844  1.732524  0.6935902 1.752128  0.7213427 -0.1960456E-01 1.000701  
1 1 1 16 1  25  o 2.358470  0.4265393 7.618592       1.843456  7.896452       2.057940  6.490151       4.147233  2.663567  0.3863128 2.053373  0.7605956 0.6101935      0.8530786 
1 1 1 16 1  26  o 1.221238  0.3953585 -0.1497441     1.058986  3.515675       4.139687  -0.4064064     1.095435  1.692177  0.7140300 0.7502992 0.3396977 0.9418775      0.7907170 
1 1 1 16 1  27  o 1.794667  0.3466345 4.748234       1.235931  0.2309343      3.876576  5.259355       1.303979  1.371385  0.6278608 2.217948  0.2939606 -0.8465625     0.6932691 
1 1 1 16 1  28  o 3.350070  0.2060612 11.80526       1.354640  13.13215       2.174217  10.96336       1.731868  3.484995  0.3119397 3.215144  0.2693298 0.2698510      0.4121224 
1 1 1 16 1  29  f 2.064795  0.3451503 5.175714       1.357461  5.723317       2.284076  4.876669       1.687896  2.103895  0.5400746 2.025696  0.4299237 0.7819939E-01  0.6903006 
1 1 1 16 1  30  o 1.210877  0.3077780 1.646112       0.9890696 0.6626258      1.720880  2.131247       1.208642  1.078402  0.4579920 1.343351  0.4112815 -0.2649493     0.6155560 
1 1 1 16 1  31  o 2.296918  0.3135600 6.350373       1.386468  6.226314       2.008352  6.463332       1.916403  2.260399  0.4598967 2.333438  0.4263504 -0.7303905E-01 0.6271201 
1 1 1 16 1  32  o 3.411418  0.3324137 13.16524       1.931726  12.35056       2.203572  15.86947       4.014741  3.347793  0.3291082 3.475044  0.5776533 -0.1272502     0.6648275 
1 1 1 16 1  33  o 1.790639  0.3593094 4.897305       1.628747  6.334167       1.868952  0.3604084      3.321009  2.306649  0.4206209 1.274629  0.5826585 1.032020       0.7186188 
1 1 1 16 1  34  o 1.116434  0.3672848 0.9038340E-01  1.534613  -1.894714      4.262634  0.3859873      1.644910  1.225099  0.5896758 1.007768  0.4380352 0.2173312      0.7345695 
1 1 1 16 1  35  o 1.684035  0.3950883 3.672112       1.220027  4.227708       3.990313  3.614818       1.281389  1.624114  0.6937538 1.743955  0.3782655 -0.1198416     0.7901766 
1 1 1 16 1  36  o 2.032001  0.3859279 7.009254       1.790147  3.250939       4.176398  7.855178       1.981395  1.487408  0.6692696 2.576592  0.3844991 -1.089184      0.7718558 
1 1 1 16 1  37  o 1.319726  0.4039130 1.421408       1.439271  4.992386       3.747647  0.8035963      1.558810  1.616236  0.6805416 1.023215  0.4352539 0.5930206      0.8078260 
1 1 1 16 1  38  o 0.9557614 0.3217077 -0.8347920E-01 1.101254  -1.500451      3.656448  0.5787700E-01  1.154878  1.100941  0.5338553 0.8105816 0.3591404 0.2903596      0.6434153 
1 1 1 16 2  -36 o 1.447825  0.4842192 0.1756451      2.568716  -2.323006      2.814314  12.64619       6.287276  0.9462921 0.4610121 1.949358  0.8516694 -1.003066      0.9684384 
1 1 1 16 2  -35 o 1.345403  0.5929296 2.415022       3.107019  2.415022       3.107019  0.000000       0.000000  1.345403  0.5929296 ?         ?         ?              ?         
1 1 1 16 2  -34 o 1.503046  0.4957525 0.1208180      2.649219  -2.584301      2.916458  12.88535       6.335268  0.9608477 0.4683664 2.045244  0.8739079 -1.084396      0.9915049 
1 1 1 16 2  -33 o 1.286676  0.4335379 0.3888047      2.575662  0.5457876      2.827103  -0.3778122     6.247478  1.187001  0.5406508 1.386350  0.6778769 -0.1993486     0.8670758 
1 1 1 16 2  -32 o 2.029749  0.6496300 6.415237       2.982163  6.415237       2.982163  0.000000       0.000000  2.029749  0.6496300 ?         ?         ?              ?         
1 1 1 16 2  -31 o 1.359282  0.6007576 1.532882       3.212010  1.532882       3.212010  0.000000       0.000000  1.359282  0.6007576 ?         ?         ?              ?         
1 1 1 16 2  -30 o 1.373068  0.6204840 1.143326       3.634927  1.143326       3.634927  0.000000       0.000000  1.373068  0.6204840 ?         ?         ?              ?         
1 1 1 16 2  -29 o 1.146901  0.5469587 -1.821963      3.485315  -1.821963      3.485315  0.000000       0.000000  1.146901  0.5469587 ?         ?         ?              ?         
1 1 1 16 2  -28 o 1.370542  0.4705569 -2.371083      4.048225  -7.386921      7.385866  -0.2171541     4.840001  1.342915  0.6706411 1.398168  0.6602544 -0.5525351E-01 0.9411138 
1 1 1 16 2  -27 o 1.876667  0.5899217 6.117434       4.119580  7.714882       8.761093  5.663979       4.667799  1.904757  0.8960627 1.848577  0.7675298 0.5618000E-01  1.179843  
1 1 1 16 2  -26 o 1.324585  0.4596009 -6.231412      4.209913  -13.56875      5.936280  1.192768       5.971307  1.079226  0.5467411 1.569944  0.7389224 -0.4907174     0.9192019 
1 1 1 16 2  -25 o 2.213458  0.9076991 10.28439       6.420833  10.28439       6.420833  0.000000       0.000000  2.213458  0.9076991 ?         ?         ?              ?         
1 1 1 16 2  -24 o 1.730133  0.6456746 4.081513       2.999711  4.081513       2.999711  0.000000       0.000000  1.730133  0.6456746 ?         ?         ?              ?         
1 1 1 16 2  -23 o 1.326047  0.6007397 0.3076827      3.432016  0.3076827      3.432016  0.000000       0.000000  1.326047  0.6007397 ?         ?         ?              ?         
1 1 1 16 2  -22 o 1.376282  0.6025782 1.139631       3.162308  1.139631       3.162308  0.000000       0.000000  1.376282  0.6025782 ?         ?         ?              ?         
1 1 1 16 2  -21 o 1.292874  0.5887774 -0.5847346E-01 3.351088  -0.5847346E-01 3.351088  0.000000       0.000000  1.292874  0.5887774 ?         ?         ?              ?         
1 1 1 16 2  -20 o 1.767426  0.6855219 4.168113       3.463781  4.168113       3.463781  0.000000       0.000000  1.767426  0.6855219 ?         ?         ?              ?         
1 1 1 16 2  -19 o 2.368941  0.6997901 8.010671       3.545182  8.010671       3.545182  0.000000       0.000000  2.368941  0.6997901 ?         ?         ?              ?         
1 1 1 16 2  -18 o 1.730908  0.6877764 3.846056       3.559376  3.846056       3.559376  0.000000       0.000000  1.730908  0.6877764 ?         ?         ?              ?         
1 1 1 16 2  -17 o 1.682239  0.6545675 3.532535       3.165799  3.532535       3.165799  0.000000       0.000000  1.682239  0.6545675 ?         ?         ?              ?         
1 1 1 16 2  -16 o 1.322451  0.5879475 0.5132227      3.121042  0.5132227      3.121042  0.000000       0.000000  1.322451  0.5879475 ?         ?         ?              ?         
1 1 1 16 2  -15 o 1.564665  0.6300203 2.639296       3.027665  2.639296       3.027665  0.000000       0.000000  1.564665  0.6300203 ?         ?         ?              ?         
1 1 1 16 2  -14 o 1.100267  0.5033730 -0.7240140     2.485570  -0.7240140     2.485570  0.000000       0.000000  1.100267  0.5033730 ?         ?         ?              ?         
1 1 1 16 2  -13 o 1.882643  0.6397243 4.589473       2.877476  4.589473       2.877476  0.000000       0.000000  1.882643  0.6397243 ?         ?         ?              ?         
1 1 1 16 2  -12 o 1.781502  0.6133286 3.947736       2.646482  3.947736       2.646482  0.000000       0.000000  1.781502  0.6133286 ?         ?         ?              ?         
1 1 1 16 2  -11 o 1.503224  0.5756642 2.369352       2.420221  2.369352       2.420221  0.000000       0.000000  1.503224  0.5756642 ?         ?         ?              ?         
1 1 1 16 2  -10 o 1.041491  0.4705589 -0.5542334     2.089442  -0.5542334     2.089442  0.000000       0.000000  1.041491  0.4705589 ?         ?         ?              ?         
1 1 1 16 2  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 2  -8  o 1.482687  0.5589337 2.252519       2.259012  2.252519       2.259012  0.000000       0.000000  1.482687  0.5589337 ?         ?         ?              ?         
1 1 1 16 2  -7  o 1.641541  0.5597985 3.085821       2.203458  3.085821       2.203458  0.000000       0.000000  1.641541  0.5597985 ?         ?         ?              ?         
1 1 1 16 2  -6  o 1.875379  0.5473397 4.175179       2.180431  4.175179       2.180431  0.000000       0.000000  1.875379  0.5473397 ?         ?         ?              ?         
1 1 1 16 2  -5  o 1.399885  0.5872003 1.196778       2.772911  1.196778       2.772911  0.000000       0.000000  1.399885  0.5872003 ?         ?         ?              ?         
1 1 1 16 2  -4  o 2.337773  0.6065930 6.667084       2.860582  6.667084       2.860582  0.000000       0.000000  2.337773  0.6065930 ?         ?         ?              ?         
1 1 1 16 2  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 2  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 2  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 2  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 2  1   o 1.983616  0.4824262 4.522349       1.895478  4.522349       1.895478  0.000000       0.000000  1.983616  0.4824262 ?         ?         ?              ?         
1 1 1 16 2  2   o 1.309250  0.4041478 0.1212158      1.434594  -0.2757019     1.551270  2.466024       3.770430  0.9385174 0.4160101 1.679982  0.6930204 -0.7414647     0.8082955 
1 1 1 16 2  3   o 1.752722  0.7805332 1.427541       5.523818  0.000000       0.000000  1.427541       5.523818  ?         ?         1.752722  0.7805332 ?              ?         
1 1 1 16 2  4   o 1.591934  0.7483320 -2.105198      6.090813  0.000000       0.000000  -2.105198      6.090813  ?         ?         1.591934  0.7483320 ?              ?         
1 1 1 16 2  5   o 1.345369  0.6503765 -5.190519      5.322692  0.000000       0.000000  -5.190519      5.322692  ?         ?         1.345369  0.6503765 ?              ?         
1 1 1 16 2  6   o 1.410228  0.6462750 -0.8688523     4.121124  0.000000       0.000000  -0.8688523     4.121124  ?         ?         1.410228  0.6462750 ?              ?         
1 1 1 16 2  7   o 2.151334  0.8391712 6.214231       5.213145  0.000000       0.000000  6.214231       5.213145  ?         ?         2.151334  0.8391712 ?              ?         
1 1 1 16 2  8   o 2.866136  0.8711492 12.13628       5.435940  0.000000       0.000000  12.13628       5.435940  ?         ?         2.866136  0.8711492 ?              ?         
1 1 1 16 2  9   f 1.164398  0.5755175 -7.923031      4.912617  -7.923031      4.912617  0.000000       0.000000  1.164398  0.5755175 ?         ?         ?              ?         
1 1 1 16 2  10  o 1.953838  0.5793225 4.554165       3.894693  2.586996       6.020261  5.970030       5.107468  1.823943  0.8133586 2.083732  0.8251702 -0.2597893     1.158645  
1 1 1 16 2  11  o 2.172509  0.8453895 6.966884       5.280924  0.000000       0.000000  6.966884       5.280924  ?         ?         2.172509  0.8453895 ?              ?         
1 1 1 16 2  12  o 3.772758  0.7925802 19.94262       5.790274  0.000000       0.000000  19.94262       5.790274  ?         ?         3.772758  0.7925802 ?              ?         
1 1 1 16 2  13  o 1.162137  0.5579951 -3.296875      3.762923  0.000000       0.000000  -3.296875      3.762923  ?         ?         1.162137  0.5579951 ?              ?         
1 1 1 16 2  14  o 1.520162  0.7043862 -0.1176468     5.091072  0.000000       0.000000  -0.1176468     5.091072  ?         ?         1.520162  0.7043862 ?              ?         
1 1 1 16 2  15  o 1.720638  0.5447246 0.7390953      4.179034  -5.422289      5.841327  7.199196       5.981250  1.340149  0.6553255 2.101127  0.8703148 -0.7609781     1.089449  
1 1 1 16 2  16  o 2.906980  0.6114938 14.79010       4.244497  18.70079       5.596930  9.496731       6.511623  3.551081  0.8064494 2.262879  0.9194226 1.288202       1.222988  
1 1 1 16 2  17  o 1.798915  0.5556819 3.518298       3.998772  -0.3404169     5.956285  6.684566       5.395453  1.558607  0.7349249 2.039222  0.8336754 -0.4806154     1.111364  
1 1 1 16 2  18  o 1.518931  0.4865037 1.096315       3.159228  2.402600       3.685519  -2.522914      6.134620  1.568969  0.6683768 1.468893  0.7071179 0.1000755      0.9730073 
1 1 1 16 2  19  o 1.664751  0.5203459 2.668018       3.414955  3.728611       4.093991  0.2422591      6.191504  1.729633  0.7185309 1.599869  0.7528297 0.1297648      1.040692  
1 1 1 16 2  20  o 2.198364  0.4814550 7.150215       3.505636  12.96516       4.177513  -6.693438      6.445704  3.055046  0.6988662 1.341682  0.6624060 1.713364       0.9629100 
1 1 1 16 2  21  o 1.612325  0.6819714 2.828205       3.790899  2.828205       3.790899  0.000000       0.000000  1.612325  0.6819714 ?         ?         ?              ?         
1 1 1 16 2  22  o 1.611319  0.5083048 -1.614499      3.828425  7.951487       5.557837  -10.25182      5.281173  2.124253  0.8542116 1.098384  0.5511965 1.025868       1.016610  
1 1 1 16 2  23  o 1.581741  0.4902381 1.818603       3.257597  4.743908       4.112117  -3.110789      5.337975  1.817854  0.7334353 1.345628  0.6506967 0.4722257      0.9804761 
1 1 1 16 2  24  o 1.221489  0.4129819 -4.318459      3.161602  1.018273       4.011263  -13.07135      5.137113  1.440419  0.6512848 1.002560  0.5079806 0.4378585      0.8259637 
1 1 1 16 2  25  o 1.888699  0.5167195 5.515872       2.775561  5.371947       4.216150  5.625952       3.687269  1.860222  0.7454205 1.917176  0.7157826 -0.5695438E-01 1.033439  
1 1 1 16 2  26  o 1.589327  0.4225718 1.602385       1.436548  7.213896       3.673321  0.5892009      1.560858  2.142239  0.7228221 1.036416  0.4379452 1.105823       0.8451437 
1 1 1 16 2  27  o 1.162295  0.2872859 1.464030       0.6998934 1.083827       1.805033  1.531308       0.7592958 1.159534  0.4790203 1.165057  0.3172888 -0.5522370E-02 0.5745717 
1 1 1 16 2  28  o 1.093206  0.2583953 1.381347       0.8049061 -2.121337      1.951014  2.099802       0.8836078 0.8281689 0.3987012 1.358244  0.3288008 -0.5300750     0.5167907 
1 1 1 16 2  29  o 3.626599  0.3937829 17.68846       1.593153  15.03319       4.666650  18.03875       1.694986  3.086383  0.7608495 4.166814  0.2033911 -1.080431      0.7875658 
1 1 1 16 2  30  o 1.764397  0.4201371 3.971702       1.378211  4.668322       4.413535  3.896434       1.450759  1.723978  0.7328416 1.804817  0.4111008 -0.8083844E-01 0.8402742 
1 1 1 16 2  31  o 1.745432  0.4112098 3.275448       1.159090  6.224448       3.824477  2.977179       1.216295  1.908943  0.7254081 1.581920  0.3875009 0.3270226      0.8224195 
1 1 1 16 2  32  o 1.388621  0.3388752 2.091549       0.9617726 3.277348       2.185422  1.806726       1.071069  1.543991  0.5551717 1.233251  0.3887544 0.3107398      0.6777504 
1 1 1 16 2  33  o 0.9750226 0.3045768 -0.7147977     1.012560  2.237560       2.121687  -1.585554      1.152245  1.333487  0.5306460 0.6165578 0.2991371 0.7169294      0.6091536 
1 1 1 16 2  34  o 0.9982392 0.3032083 0.6859426      1.034942  0.1198253      1.991802  0.8953124      1.211295  1.009284  0.4574065 0.9871948 0.3981461 0.2208889E-01  0.6064165 
1 1 1 16 2  35  o 1.019297  0.3176743 0.5507160      1.240137  0.7781246      1.951193  0.3965920      1.606320  1.072575  0.4713716 0.9660197 0.4260008 0.1065553      0.6353486 
1 1 1 16 2  36  o 2.168570  0.3631735 8.395165       1.575622  3.937842       4.007662  9.210092       1.713614  1.480054  0.6615488 2.857086  0.2998884 -1.377033      0.7263469 
1 1 1 16 3  -33 o 1.366373  0.6003919 2.679851       3.164380  2.679851       3.164380  0.000000       0.000000  1.366373  0.6003919 ?         ?         ?              ?         
1 1 1 16 3  -32 o 1.223917  0.5456189 1.428094       2.706897  1.428094       2.706897  0.000000       0.000000  1.223917  0.5456189 ?         ?         ?              ?         
1 1 1 16 3  -31 o 1.551287  0.4344847 3.657571       2.178049  6.094005       3.071100  1.191957       3.089435  1.858017  0.6591741 1.244558  0.5662133 0.6134589      0.8689694 
1 1 1 16 3  -30 o 1.178123  0.3807194 0.2864480      2.085459  1.662550       2.673696  -1.851376      3.332518  1.281166  0.5576684 1.075079  0.5184546 0.2060868      0.7614388 
1 1 1 16 3  -29 o 1.279524  0.4074251 1.053450       2.190667  0.9284803      3.241350  1.158531       2.972254  1.281681  0.5818915 1.277367  0.5704237 0.4314423E-02  0.8148502 
1 1 1 16 3  -28 o 1.063030  0.3517608 -1.023183      1.899168  -2.308059      2.818382  0.4551446E-01  2.570376  0.9932492 0.4784335 1.132812  0.5157945 -0.1395623     0.7035216 
1 1 1 16 3  -27 o 1.488546  0.4758815 2.212844       2.792178  -3.285644      7.878096  3.002767       2.986015  1.456399  0.7214534 1.520693  0.6207718 -0.6429422E-01 0.9517629 
1 1 1 16 3  -26 o 1.430407  0.4336487 1.010091       2.820806  -13.22219      6.299084  4.580083       3.154814  1.109362  0.5621396 1.751452  0.6604572 -0.6420895     0.8672974 
1 1 1 16 3  -25 o 1.145165  0.3884512 -1.579826      2.349373  -11.16789      6.248198  -0.1031656E-02 2.535432  1.151724  0.5807616 1.138606  0.5160360 0.1311755E-01  0.7769023 
1 1 1 16 3  -24 o 1.611620  0.4533788 3.497870       2.200836  4.049132       3.105633  2.941741       3.119315  1.686843  0.6505477 1.536398  0.6316620 0.1504452      0.9067575 
1 1 1 16 3  -23 o 1.309004  0.5787405 1.003728       2.983462  1.003728       2.983462  0.000000       0.000000  1.309004  0.5787405 ?         ?         ?              ?         
1 1 1 16 3  -22 f 1.407713  0.4097306 1.441635       2.055688  -1.290595      2.939213  4.057927       2.876176  1.106360  0.5200003 1.709066  0.6333374 -0.6027061     0.8194612 
1 1 1 16 3  -21 f 1.663899  0.4481127 3.650073       2.104022  4.799021       3.017614  2.563047       2.935172  1.830139  0.6529675 1.497659  0.6138839 0.3324796      0.8962254 
1 1 1 16 3  -20 o 1.216608  0.3862962 0.2344988      1.957343  0.5754801E-01  2.819674  0.3990707      2.719258  1.207439  0.5459853 1.225777  0.5466253 -0.1833856E-01 0.7725925 
1 1 1 16 3  -19 o 1.456527  0.4215744 2.186693       1.975000  1.428655       2.800879  2.936337       2.785331  1.356594  0.5804005 1.556461  0.6115841 -0.1998667     0.8431488 
1 1 1 16 3  -18 o 0.9915386 0.3312804 -2.109133      1.778391  -3.959034      2.558192  -0.3790330     2.473971  0.8700174 0.4271322 1.113060  0.5065026 -0.2430423     0.6625608 
1 1 1 16 3  -17 o 1.291270  0.3683515 0.1951262      1.777616  -3.476839      2.547554  3.679427       2.481601  0.8958400 0.4369122 1.686701  0.5931601 -0.7908609     0.7367029 
1 1 1 16 3  -16 o 1.084654  0.3550887 -1.077202      1.840736  -0.1594402     2.603359  -1.994731      2.603029  1.163191  0.5254241 1.006117  0.4777882 0.1570746      0.7101775 
1 1 1 16 3  -15 o 1.520452  0.5849613 2.684496       2.506276  0.000000       0.000000  2.684496       2.506276  ?         ?         1.520452  0.5849613 ?              ?         
1 1 1 16 3  -14 o 1.288856  0.3764302 1.012424       1.699950  2.604952       2.295995  -0.9198149     2.529052  1.497730  0.5637140 1.079981  0.4990245 0.4177487      0.7528605 
1 1 1 16 3  -13 o 1.997467  0.4131857 5.066307       1.841564  7.300509       2.725334  3.188998       2.498194  2.386475  0.5772849 1.608459  0.5912969 0.7780161      0.8263714 
1 1 1 16 3  -12 o 0.9687569 0.3208033 -1.392714      1.560687  -1.749056      2.223671  -1.046771      2.190981  0.9418889 0.4456267 0.9956249 0.4616014 -0.5373603E-01 0.6416066 
1 1 1 16 3  -11 o 1.613979  0.3871833 2.826684       1.682854  5.322765       2.431112  0.5303245      2.331823  2.032383  0.5732507 1.195575  0.5206028 0.8368077      0.7743666 
1 1 1 16 3  -10 o 2.468235  0.5480284 7.602389       2.634830  7.602389       2.634830  0.000000       0.000000  2.468235  0.5480284 ?         ?         ?              ?         
1 1 1 16 3  -9  o 1.506383  0.5646977 2.624602       2.299516  2.624602       2.299516  0.000000       0.000000  1.506383  0.5646977 ?         ?         ?              ?         
1 1 1 16 3  -8  o 1.677262  0.6097625 3.537822       2.646091  3.537822       2.646091  0.000000       0.000000  1.677262  0.6097625 ?         ?         ?              ?         
1 1 1 16 3  -7  o 1.159781  0.3613324 0.1323616      1.588381  0.9679834      2.567144  -0.3859790     2.021869  1.292363  0.5543596 1.027198  0.4636053 0.2651643      0.7226648 
1 1 1 16 3  -6  o 1.175324  0.3594035 0.5427306      1.541901  -0.1561023     2.519076  0.9614114      1.949827  1.158094  0.5205600 1.192555  0.4956821 -0.3446114E-01 0.7188069 
1 1 1 16 3  -5  o 2.594409  0.3629026 8.097203       1.799647  8.202306       2.752088  8.018685       2.378713  2.575934  0.5508688 2.612884  0.4725851 -0.3694963E-01 0.7258052 
1 1 1 16 3  -4  o 0.8164487 0.3849519 -1.402197      1.633696  0.000000       0.000000  -1.402197      1.633696  ?         ?         0.8164487 0.3849519 ?              ?         
1 1 1 16 3  -3  o 2.017533  0.3776698 5.008183       1.554447  5.760635       2.258945  4.331415       2.142329  2.168512  0.5261980 1.866554  0.5418981 0.3019582      0.7553396 
1 1 1 16 3  -2  o 1.125881  0.4691903 0.7540850      1.753481  0.000000       0.000000  0.7540850      1.753481  ?         ?         1.125881  0.4691903 ?              ?         
1 1 1 16 3  -1  o 3.282390  0.3744674 11.79305       2.458296  0.000000       0.000000  11.79305       2.458296  ?         ?         3.282390  0.3744674 ?              ?         
1 1 1 16 3  0   o 3.957240  0.3508231 16.95860       2.776582  0.000000       0.000000  16.95860       2.776582  ?         ?         3.957240  0.3508231 ?              ?         
1 1 1 16 3  1   o 1.798469  0.3789704 4.047786       1.445390  3.574790       2.500807  4.285046       1.771185  1.696403  0.5955137 1.900534  0.4688686 -0.2041312     0.7579409 
1 1 1 16 3  2   o 0.9465957 0.2961046 -0.4333759E-01 1.063986  -0.7625524     1.920180  0.2753280      1.278145  0.9638762 0.4415095 0.9293150 0.3946910 0.3456122E-01  0.5922091 
1 1 1 16 3  3   o 1.221948  0.3353009 1.378347       1.182994  0.9564291      1.777101  1.714103       1.585293  1.163468  0.4773726 1.280428  0.4709800 -0.1169596     0.6706017 
1 1 1 16 3  4   o 1.181413  0.4291957 1.428411       1.310641  0.000000       0.000000  1.428411       1.310641  ?         ?         1.181413  0.4291957 ?              ?         
1 1 1 16 3  5   o 1.288711  0.4609314 1.792792       1.504556  0.000000       0.000000  1.792792       1.504556  ?         ?         1.288711  0.4609314 ?              ?         
1 1 1 16 3  6   o 1.244058  0.4718023 1.539860       1.615760  0.000000       0.000000  1.539860       1.615760  ?         ?         1.244058  0.4718023 ?              ?         
1 1 1 16 3  7   o 2.522772  0.3962346 7.072834       1.999219  0.000000       0.000000  7.072834       1.999219  ?         ?         2.522772  0.3962346 ?              ?         
1 1 1 16 3  8   o 1.314078  0.4616224 1.915914       1.502818  0.000000       0.000000  1.915914       1.502818  ?         ?         1.314078  0.4616224 ?              ?         
1 1 1 16 3  9   o 1.732893  0.4299015 3.072150       1.341779  5.365546       3.975184  2.777260       1.425436  1.930385  0.7381209 1.535401  0.4409520 0.3949839      0.8598030 
1 1 1 16 3  10  o 1.358255  0.3539272 2.151705       1.231740  -3.136404      4.020730  2.699386       1.293953  1.193885  0.5741597 1.522625  0.4140032 -0.3287398     0.7078544 
1 1 1 16 3  11  o 2.690166  0.4701974 11.49419       1.820156  7.167123       7.068423  11.80149       1.883680  2.041144  0.8970990 3.339190  0.2820564 -1.298046      0.9403949 
1 1 1 16 3  12  o 1.769704  0.3910652 4.233019       1.351134  1.245535       4.494916  4.529767       1.416650  1.531075  0.6911123 2.008332  0.3661856 -0.4772568     0.7821305 
1 1 1 16 3  13  o 2.216348  0.4579829 5.851941       1.469156  7.815628       5.512072  5.701771       1.524296  2.136739  0.8536984 2.295958  0.3319522 -0.1592193     0.9159657 
1 1 1 16 3  14  o 1.784799  0.5203279 4.068385       3.218645  6.185182       4.129105  0.7903777      5.138321  2.020339  0.7568333 1.549258  0.7142605 0.4710810      1.040656  
1 1 1 16 3  15  o 1.706438  0.5138840 3.283470       3.284032  -0.4277799     5.552852  5.279815       4.072619  1.510118  0.7113103 1.902758  0.7418523 -0.3926404     1.027768  
1 1 1 16 3  16  o 1.639248  0.5209118 2.365452       3.502330  3.185069       4.160985  0.3736281      6.486584  1.665168  0.7097899 1.613328  0.7626235 0.5183971E-01  1.041824  
1 1 1 16 3  17  o 2.028575  0.5978170 5.809464       4.247191  0.8603597      5.621864  12.38991       6.482532  1.576314  0.7337344 2.480837  0.9440204 -0.9045228     1.195634  
1 1 1 16 3  18  o 2.122155  0.5014925 6.980074       3.562573  12.02610       4.232534  -5.283172      6.598245  2.858587  0.7359339 1.385723  0.6814544 1.472863       1.002985  
1 1 1 16 3  19  o 1.418966  0.4814741 -2.072884      3.409706  -3.974314      4.037579  2.654752       6.366532  1.138251  0.5540166 1.699682  0.7876134 -0.5614307     0.9629482 
1 1 1 16 3  20  f 1.548738  0.5173602 -0.2262959     4.082426  -3.141670      5.258962  4.194642       6.476048  1.322209  0.6409392 1.775268  0.8123075 -0.4530591     1.034720  
1 1 1 16 3  21  o 1.662224  0.5380613 2.699639       4.163261  4.840400       5.333959  -0.6376529     6.659822  1.791562  0.7835430 1.532885  0.7376315 0.2586762      1.076123  
1 1 1 16 3  22  o 1.279667  0.4277868 -0.2121948     1.958052  1.213810       5.435846  -0.4248090     2.098953  1.538946  0.7180601 1.020387  0.4651835 0.5185596      0.8555735 
1 1 1 16 3  23  o 1.484359  0.4840614 -0.4600455     1.891083  8.969742       6.110219  -1.458984      1.988727  2.075845  0.8712471 0.8928717 0.4221260 1.182974       0.9681228 
1 1 1 16 3  24  o 2.211241  0.5461891 6.529170       2.457978  13.14662       5.681372  5.005315       2.726338  2.553133  0.8975163 1.869349  0.6226997 0.6837834      1.092378  
1 1 1 16 3  25  o 1.562652  0.4402016 3.285892       2.187869  -1.959777      5.510877  4.267396       2.383781  1.365542  0.6605252 1.759763  0.5820794 -0.3942212     0.8804033 
1 1 1 16 3  26  o 1.576723  0.4224380 3.452759       1.944199  0.6939034      4.012223  4.299341       2.222569  1.374346  0.6327179 1.779100  0.5598959 -0.4047542     0.8448760 
1 1 1 16 3  27  o 1.599481  0.5245031 0.5459924      3.632670  -3.396575      4.346461  9.680901       6.616043  1.170869  0.5709687 2.028093  0.8800051 -0.8572236     1.049006  
1 1 1 16 3  28  o 1.137083  0.3993036 -4.484653      3.021272  -4.809306      3.576801  -3.676162      5.644464  0.9945951 0.4914936 1.279571  0.6294502 -0.2849761     0.7986073 
1 1 1 16 3  29  o 1.322413  0.3758045 2.056689       1.527150  2.363832       2.119985  1.725391       2.201768  1.371014  0.5350434 1.273812  0.5278680 0.9720206E-01  0.7516090 
1 1 1 16 3  30  o 1.204771  0.4053411 -1.690726      2.700285  2.742680       4.044475  -5.256303      3.627090  1.448915  0.6546556 0.9606269 0.4781543 0.4882879      0.8106821 
1 1 1 16 3  31  o 1.501193  0.4640324 2.846594       2.976589  7.204476       4.083609  -2.093570      4.347875  1.844635  0.7355118 1.157750  0.5659741 0.6868846      0.9280648 
1 1 1 16 3  32  o 1.692616  0.4538195 3.889376       1.780513  8.555680       3.930149  2.684306       1.997232  2.010991  0.7412883 1.374241  0.5237369 0.6367501      0.9076391 
1 1 1 16 3  33  o 1.529156  0.4797362 4.553389       2.925342  4.857727       4.139009  4.249625       4.135110  1.554980  0.6848705 1.503331  0.6719670 0.5164886E-01  0.9594724 
1 1 1 16 4  -29 o 1.792838  0.4523933 5.802766       2.093837  5.081977       3.237523  6.321029       2.745259  1.647666  0.6555514 1.938010  0.6236114 -0.2903435     0.9047866 
1 1 1 16 4  -28 o 1.622640  0.4259857 3.479596       2.163082  8.191589       3.255188  -0.2462503     2.894584  2.147011  0.6778264 1.098268  0.5161458 1.048743       0.8519713 
1 1 1 16 4  -27 o 0.9415898 0.3294830 -4.632575      2.196777  -7.707108      2.940741  -0.7506622     3.304381  0.7597113 0.3848669 1.123468  0.5348959 -0.3637571     0.6589659 
1 1 1 16 4  -26 o 1.102468  0.3881556 -3.533563      2.763644  -3.294870      5.703256  -3.606811      3.159350  1.246455  0.6168084 0.9584820 0.4713879 0.2879730      0.7763112 
1 1 1 16 4  -25 o 1.763802  0.5328113 5.262586       2.882225  8.664417       6.767716  4.508887       3.185552  1.849334  0.8400735 1.678270  0.6556128 0.1710645      1.065623  
1 1 1 16 4  -24 o 2.226148  0.7053992 8.117912       3.522907  0.000000       0.000000  8.117912       3.522907  ?         ?         2.226148  0.7053992 ?              ?         
1 1 1 16 4  -23 o 1.051986  0.3522212 -2.333243      2.041773  -5.153912      2.839156  0.6880797      2.938406  0.8535906 0.4245774 1.250382  0.5621147 -0.3967911     0.7044423 
1 1 1 16 4  -22 o 1.391094  0.4258974 1.840555       2.182073  1.850142       3.100775  1.831150       3.071272  1.393289  0.6035032 1.388900  0.6011141 0.4388571E-02  0.8517948 
1 1 1 16 4  -21 o 2.789039  0.4499986 10.93709       2.476863  13.48487       3.623476  8.702524       3.393453  3.167910  0.5937182 2.410168  0.6763828 0.7577417      0.8999972 
1 1 1 16 4  -20 o 1.248902  0.3980603 0.2089099      2.090434  1.830065       3.207233  -0.9884861     2.756368  1.408871  0.6120132 1.088933  0.5091639 0.3199378      0.7961206 
1 1 1 16 4  -19 o 1.614069  0.4537607 3.106381       2.182328  5.543239       3.523813  1.590232       2.779513  1.881242  0.7002551 1.346896  0.5772676 0.5343457      0.9075214 
1 1 1 16 4  -18 o 1.673110  0.4499139 3.217934       2.124735  6.574985       3.477219  1.217630       2.684114  2.050176  0.7031911 1.296045  0.5614378 0.7541312      0.8998278 
1 1 1 16 4  -17 o 1.336126  0.4048066 0.7383802      1.963490  3.574806       3.142389  -1.078314      2.514867  1.629402  0.6466160 1.042850  0.4871973 0.5865519      0.8096132 
1 1 1 16 4  -16 o 1.684372  0.4518386 3.818089       2.050070  4.479701       3.325091  3.412364       2.603860  1.759630  0.6745377 1.609115  0.6013578 0.1505150      0.9036771 
1 1 1 16 4  -15 o 1.675822  0.4003997 3.588087       1.901708  0.2131893      2.972739  5.925963       2.474213  1.239981  0.5606632 2.111662  0.5717836 -0.8716803     0.8007994 
1 1 1 16 4  -14 o 1.118711  0.3603484 -0.3040261     1.774906  -0.4207110     2.587466  -0.2003241     2.439275  1.121603  0.5133004 1.115818  0.5058920 0.5784154E-02  0.7206969 
1 1 1 16 4  -13 o 2.769332  0.4316464 10.21966       2.289145  10.27550       3.629483  10.18278       2.949853  2.692209  0.6752537 2.846456  0.5378726 -0.1542473     0.8632928 
1 1 1 16 4  -12 o 3.511655  0.3961226 15.71578       2.525800  14.42071       4.212514  16.44272       3.156049  3.226840  0.6744499 3.796469  0.4156559 -0.5696294     0.7922452 
1 1 1 16 4  -11 f 1.833082  0.6163013 4.558775       2.670341  0.000000       0.000000  4.558775       2.670341  ?         ?         1.833082  0.6163013 ?              ?         
1 1 1 16 4  -10 o 2.511175  0.7146643 9.254111       3.761051  9.254111       3.761051  0.000000       0.000000  2.511175  0.7146643 ?         ?         ?              ?         
1 1 1 16 4  -9  o 0.9356264 0.4471116 -2.172017      2.353844  -2.172017      2.353844  0.000000       0.000000  0.9356264 0.4471116 ?         ?         ?              ?         
1 1 1 16 4  -8  o 2.073128  0.5952586 5.699431       2.597866  5.699431       2.597866  0.000000       0.000000  2.073128  0.5952586 ?         ?         ?              ?         
1 1 1 16 4  -7  o 1.612662  0.6155942 3.227964       2.762053  3.227964       2.762053  0.000000       0.000000  1.612662  0.6155942 ?         ?         ?              ?         
1 1 1 16 4  -6  o 1.305559  0.5657780 0.9831154      2.727883  0.9831154      2.727883  0.000000       0.000000  1.305559  0.5657780 ?         ?         ?              ?         
1 1 1 16 4  -5  o 2.225225  0.4161920 6.402955       1.849015  6.845479       2.965523  6.121504       2.365013  2.245285  0.6330696 2.205166  0.5404499 0.4011846E-01  0.8323840 
1 1 1 16 4  -4  o 2.933970  0.3620626 10.54231       1.988429  9.588804       3.176929  11.15643       2.549576  2.717533  0.6005182 3.150408  0.4046421 -0.4328754     0.7241252 
1 1 1 16 4  -3  o 1.147727  0.3278507 0.9815060E-01  1.328853  2.627065       1.980330  -1.973270      1.792274  1.487362  0.5291480 0.8080912 0.3872297 0.6792711      0.6557015 
1 1 1 16 4  -2  o 1.444691  0.5175013 2.432473       1.897204  0.000000       0.000000  2.432473       1.897204  ?         ?         1.444691  0.5175013 ?              ?         
1 1 1 16 4  -1  o 3.476099  0.3258539 13.04804       2.265400  0.000000       0.000000  13.04804       2.265400  ?         ?         3.476099  0.3258539 ?              ?         
1 1 1 16 4  0   o 2.062668  0.5049456 5.227566       2.066282  0.000000       0.000000  5.227566       2.066282  ?         ?         2.062668  0.5049456 ?              ?         
1 1 1 16 4  1   o 1.413176  0.4747082 2.334244       1.584274  0.000000       0.000000  2.334244       1.584274  ?         ?         1.413176  0.4747082 ?              ?         
1 1 1 16 4  2   o 1.564206  0.3452412 2.992224       1.223404  2.315981       1.845289  3.522594       1.634189  1.418045  0.5101158 1.710367  0.4653471 -0.2923224     0.6904824 
1 1 1 16 4  3   o 1.685170  0.4958714 3.482019       1.783147  0.000000       0.000000  3.482019       1.783147  ?         ?         1.685170  0.4958714 ?              ?         
1 1 1 16 4  4   o 1.501475  0.4827750 2.701942       1.645537  0.000000       0.000000  2.701942       1.645537  ?         ?         1.501475  0.4827750 ?              ?         
1 1 1 16 4  5   o 1.853010  0.4202061 4.011724       1.521440  0.000000       0.000000  4.011724       1.521440  ?         ?         1.853010  0.4202061 ?              ?         
1 1 1 16 4  6   o 1.616376  0.7238032 2.201472       4.820862  0.000000       0.000000  2.201472       4.820862  ?         ?         1.616376  0.7238032 ?              ?         
1 1 1 16 4  7   o 1.269855  0.4356765 -4.300354      3.434134  -1.020792      5.056194  -7.108752      4.678916  1.426376  0.6739619 1.113335  0.5522963 0.3130418      0.8713529 
1 1 1 16 4  8   o 1.434682  0.4453144 1.471860       1.406130  2.466377       5.806998  1.409916       1.449259  1.683986  0.7700496 1.185377  0.4474855 0.4986089      0.8906288 
1 1 1 16 4  9   o 1.414139  0.4363622 1.276257       1.238655  3.521008       5.243353  1.143582       1.274734  1.729624  0.7658440 1.098655  0.4184863 0.6309698      0.8727244 
1 1 1 16 4  10  o 1.771457  0.4314981 1.934030       1.597377  9.199068       3.877492  0.4490438      1.753045  2.478246  0.7317892 1.064669  0.4574353 1.413577       0.8629962 
1 1 1 16 4  11  f 1.702788  0.3374185 4.306819       1.386806  -2.311285      4.010197  5.205797       1.477997  1.221950  0.5838423 2.183625  0.3384273 -0.9616745     0.6748369 
1 1 1 16 4  12  o 2.337301  0.5719036 9.099800       3.203856  8.598248       4.054177  9.933984       5.228475  2.334367  0.7584761 2.340235  0.8561595 -0.5868673E-02 1.143807  
1 1 1 16 4  13  o 1.603094  0.4221337 2.993709       1.394017  2.898498       4.556068  3.003542       1.464239  1.627625  0.7176191 1.578562  0.4447587 0.4906285E-01  0.8442674 
1 1 1 16 4  14  o 1.085862  0.3460583 0.7349489      0.4818971 -2.976985      5.235197  0.7666693      0.4839517 1.324081  0.6412731 0.8476433 0.2603731 0.4764374      0.6921166 
1 1 1 16 4  15  o 1.679006  0.4109547 3.513895       1.369917  3.303945       4.170790  3.539284       1.450385  1.635479  0.7041709 1.722533  0.4238847 -0.8705354E-01 0.8219093 
1 1 1 16 4  16  o 1.910506  0.5628531 5.472715       3.345748  3.554100       4.042928  9.642012       5.959825  1.649642  0.7013239 2.171370  0.8805448 -0.5217285     1.125706  
1 1 1 16 4  17  o 1.395863  0.6349432 0.8971314      3.882906  0.8971314      3.882906  0.000000       0.000000  1.395863  0.6349432 ?         ?         ?              ?         
1 1 1 16 4  18  o 1.362101  0.4597182 -1.191963      3.511807  0.7860291      4.134316  -6.317022      6.654891  1.405337  0.6452382 1.318866  0.6550045 0.8647120E-01  0.9194364 
1 1 1 16 4  19  o 1.636673  0.5116270 3.203796       3.597664  5.551573       4.258893  -2.645648      6.722419  1.839543  0.7449265 1.433804  0.7015221 0.4057394      1.023254  
1 1 1 16 4  20  o 1.486720  0.5008746 -0.4476900     3.540219  -2.662717      4.165324  5.315767       6.718939  1.193823  0.5766876 1.779616  0.8191049 -0.5857930     1.001749  
1 1 1 16 4  21  o 1.291489  0.4295250 -0.7395030     2.821496  0.8801937      4.236249  -2.030859      3.782575  1.408334  0.6490242 1.174645  0.5627916 0.2336894      0.8590499 
1 1 1 16 4  22  o 1.430907  0.4490750 0.9644226      2.649732  4.546667       4.007044  -1.819234      3.532273  1.713750  0.7113070 1.148064  0.5483754 0.5656859      0.8981500 
1 1 1 16 4  23  o 1.666465  0.7120084 -4.616847      2.893653  4.251167       4.204814  -12.59493      3.988256  1.666465  0.7120084 ?         ?         ?              ?         
1 1 1 16 4  24  o 1.610341  0.4274792 3.797933       1.847367  1.948003       4.383041  4.197556       2.037153  1.461289  0.6685053 1.759392  0.5329679 -0.2981038     0.8549585 
1 1 1 16 4  25  o 1.621144  0.5000439 1.819644       3.334819  -4.000853      4.352386  10.09474       5.189600  1.119226  0.5509886 2.123062  0.8346180 -1.003837      1.000088  
1 1 1 16 4  26  o 1.355361  0.3950987 2.333048       1.872490  -2.072830      4.362778  3.327919       2.073148  1.181692  0.5753212 1.529029  0.5416803 -0.3473366     0.7901974 
1 1 1 16 4  27  o 1.542176  0.4221739 0.7892777      2.702332  -9.615987      4.078622  8.931257       3.607878  0.8836539 0.4482567 2.200697  0.7155341 -1.317043      0.8443477 
1 1 1 16 4  28  o 1.442827  0.4445374 3.207323       2.248456  2.660435       5.327749  3.325835       2.480143  1.418765  0.6765106 1.466888  0.5768773 -0.4812276E-01 0.8890748 
1 1 1 16 4  29  o 1.337649  0.3988182 2.521938       1.969724  -7.325838      6.688975  3.456963       2.061114  1.161065  0.5873106 1.514233  0.5397130 -0.3531684     0.7976364 
1 1 1 16 5  -25 o 1.756470  0.5380204 7.284595       3.233766  11.11038       7.112091  6.287522       3.630785  1.760169  0.8213025 1.752771  0.6952165 0.7397413E-02  1.076041  
1 1 1 16 5  -24 o 1.396576  0.6266442 2.886909       3.632934  0.000000       0.000000  2.886909       3.632934  ?         ?         1.396576  0.6266442 ?              ?         
1 1 1 16 5  -23 o 0.9793397 0.4847386 -3.971002      3.529926  0.000000       0.000000  -3.971002      3.529926  ?         ?         0.9793397 0.4847386 ?              ?         
1 1 1 16 5  -22 o 1.494347  0.4772049 3.076093       3.028126  6.455879       4.671494  0.6268443      3.976745  1.715605  0.7419337 1.273089  0.6003605 0.4425163      0.9544099 
1 1 1 16 5  -21 o 1.674143  0.5104462 5.468040       3.179912  4.182199       4.950655  6.371152       4.148963  1.561109  0.7127501 1.787177  0.7308957 -0.2260683     1.020892  
1 1 1 16 5  -20 o 1.830740  0.5257151 6.473077       3.165597  3.926896       4.580474  8.801171       4.379919  1.573773  0.7050694 2.087708  0.7799888 -0.5139346     1.051430  
1 1 1 16 5  -19 o 1.309747  0.4297796 0.5047981      2.711302  -0.5588834     4.166359  1.286150       3.570871  1.272484  0.6043363 1.347010  0.6112443 -0.7452679E-01 0.8595592 
1 1 1 16 5  -18 o 1.204215  0.3951272 -0.1714897     2.278074  -0.6226471E-01 3.172450  -0.2877682     3.273282  1.206549  0.5579993 1.201881  0.5595883 0.4668474E-02  0.7902545 
1 1 1 16 5  -17 o 1.256291  0.3969735 0.3879833      2.155316  2.359946       2.924996  -1.954734      3.188128  1.430627  0.6017456 1.081954  0.5179324 0.3486730      0.7939469 
1 1 1 16 5  -16 o 1.683536  0.6083729 4.027899       2.628319  0.000000       0.000000  4.027899       2.628319  ?         ?         1.683536  0.6083729 ?              ?         
1 1 1 16 5  -15 o 1.334876  0.4084941 1.457025       2.039109  0.3949440      3.141501  2.230278       2.680521  1.258132  0.5718385 1.411621  0.5834984 -0.1534898     0.8169881 
1 1 1 16 5  -14 f 1.836846  0.4717294 4.987055       2.174955  5.772743       3.650365  4.554623       2.708135  1.893107  0.7111292 1.780586  0.6200078 0.1125208      0.9434588 
1 1 1 16 5  -13 o 1.292124  0.4070792 0.8838701      2.126307  0.5360773      3.201556  1.158350       2.844174  1.282444  0.5806717 1.301803  0.5706788 -0.1935935E-01 0.8141584 
1 1 1 16 5  -12 f 2.426633  0.4556052 8.626452       2.365994  5.917747       3.341307  11.35050       3.350754  1.951963  0.6880898 2.901302  0.5973582 -0.9493393     0.9112104 
1 1 1 16 5  -11 o 1.243639  0.4006336 0.2056190      2.190809  0.2549957      2.972145  0.1468707      3.241952  1.230564  0.5581142 1.256713  0.5749241 -0.2614820E-01 0.8012672 
1 1 1 16 5  -10 o 1.625515  0.4648047 3.598996       2.341477  3.313931       3.569985  3.814201       3.101844  1.596235  0.6676967 1.654794  0.6468035 -0.5855834E-01 0.9296094 
1 1 1 16 5  -9  o 1.614902  0.4379443 3.551467       2.090132  1.667804       3.585932  4.520703       2.572262  1.430972  0.6334864 1.798831  0.6048768 -0.3678590     0.8758886 
1 1 1 16 5  -8  o 2.331014  0.5872622 7.341320       2.736561  0.000000       0.000000  7.341320       2.736561  ?         ?         2.331014  0.5872622 ?              ?         
1 1 1 16 5  -7  o 0.8069952 0.3934043 -2.852218      2.058851  -2.852218      2.058851  0.000000       0.000000  0.8069952 0.3934043 ?         ?         ?              ?         
1 1 1 16 5  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 5  -5  o 1.549272  0.5872443 3.066063       2.502360  3.066063       2.502360  0.000000       0.000000  1.549272  0.5872443 ?         ?         ?              ?         
1 1 1 16 5  -4  o 1.031209  0.3308874 -0.3043998     1.472850  -0.3466641     2.208460  -0.2705434     1.976619  1.051746  0.4785825 1.010672  0.4570608 0.4107416E-01  0.6617748 
1 1 1 16 5  -3  o 1.016183  0.3263132 -0.3368741     1.431841  -0.3372954     2.170838  -0.3365498     1.904969  1.045275  0.4751937 0.9870906 0.4473389 0.5818403E-01  0.6526263 
1 1 1 16 5  -2  o 1.202177  0.3607515 0.9855142      1.486631  1.260430       2.322461  0.7946756      1.935003  1.264088  0.5341834 1.140267  0.4849894 0.1238208      0.7215030 
1 1 1 16 5  -1  o 2.359154  0.3687740 7.026268       1.670461  7.092934       2.624528  6.980870       2.165794  2.318647  0.5699804 2.399661  0.4680805 -0.8101439E-01 0.7375480 
1 1 1 16 5  0   o 1.628695  0.7721813 1.588140       6.745104  0.000000       0.000000  1.588140       6.745104  ?         ?         1.628695  0.7721813 ?              ?         
1 1 1 16 5  1   o 1.486974  0.6708302 1.595125       4.228093  0.000000       0.000000  1.595125       4.228093  ?         ?         1.486974  0.6708302 ?              ?         
1 1 1 16 5  2   o 0.8645903 0.3998584 -0.8008140     1.629173  0.000000       0.000000  -0.8008140     1.629173  ?         ?         0.8645903 0.3998584 ?              ?         
1 1 1 16 5  3   o 0.8892680 0.3994913 -0.2566006     1.481156  0.000000       0.000000  -0.2566006     1.481156  ?         ?         0.8892680 0.3994913 ?              ?         
1 1 1 16 5  4   o 1.308546  0.5518575 1.463771       2.470665  0.000000       0.000000  1.463771       2.470665  ?         ?         1.308546  0.5518575 ?              ?         
1 1 1 16 5  5   f 1.280359  0.3757633 1.021168       1.627724  -0.3622780     2.139576  2.922024       2.507964  1.035193  0.4710537 1.525526  0.5855772 -0.4903332     0.7515267 
1 1 1 16 5  6   o 1.289013  0.3646874 1.680863       1.429826  1.406861       2.077792  1.927329       1.970619  1.251199  0.5151016 1.326828  0.5163895 -0.7562959E-01 0.7293749 
1 1 1 16 5  7   o 1.260625  0.3963612 1.100313       1.456146  -1.741183      5.116543  1.350743       1.518959  1.353435  0.6500630 1.167816  0.4536814 0.1856186      0.7927223 
1 1 1 16 5  8   o 1.432505  0.4502037 1.340619       1.711213  4.225277       5.256823  0.9987171      1.809784  1.718608  0.7636083 1.146403  0.4771119 0.5722047      0.9004074 
1 1 1 16 5  9   o 1.893479  0.4926773 4.460773       1.859195  8.002559       5.425032  3.989440       1.979041  2.034986  0.8344110 1.751972  0.5241011 0.2830144      0.9853546 
1 1 1 16 5  10  o 1.424206  0.4622632 0.8052017      1.625511  5.661629       5.961061  0.4150739      1.689541  1.816242  0.8096792 1.032170  0.4462832 0.7840717      0.9245263 
1 1 1 16 5  11  o 2.029541  0.8201557 7.845224       5.150944  0.000000       0.000000  7.845224       5.150944  ?         ?         2.029541  0.8201557 ?              ?         
1 1 1 16 5  12  o 1.609936  0.4434642 1.488566       1.461218  8.350324       4.212519  0.5500141      1.557950  2.196307  0.7727799 1.023566  0.4352620 1.172741       0.8869283 
1 1 1 16 5  13  o 1.556717  0.4926190 2.578200       3.168228  3.449029       4.446909  1.680512       4.514968  1.624650  0.7128592 1.488784  0.6800925 0.1358658      0.9852381 
1 1 1 16 5  14  o 1.513697  0.4717201 2.261753       2.846107  3.940214       3.973537  0.4934288      4.078520  1.659160  0.6997967 1.368234  0.6327431 0.2909255      0.9434401 
1 1 1 16 5  15  o 1.601284  0.5276449 1.848459       1.929131  10.77077       9.450014  1.460467       1.970629  1.967128  0.9269888 1.235440  0.5043100 0.7316871      1.055290  
1 1 1 16 5  16  o 2.079908  0.7983637 8.173285       4.661758  8.173285       4.661758  0.000000       0.000000  2.079908  0.7983637 ?         ?         ?              ?         
1 1 1 16 5  17  o 1.512685  0.3782712 3.174489       1.743254  -2.476880      3.953288  4.538647       1.942290  1.161288  0.5611750 1.864082  0.5073843 -0.7027934     0.7565423 
1 1 1 16 5  18  o 1.316352  0.4104601 1.398688       1.800208  1.706271       4.065005  1.323647       2.007832  1.427313  0.6494082 1.205391  0.5021744 0.2219223      0.8209203 
1 1 1 16 5  19  o 1.661952  0.5491609 4.680093       4.605278  6.277837       6.053015  2.484047       7.096414  1.754954  0.7961517 1.568949  0.7566065 0.1860056      1.098322  
1 1 1 16 5  20  o 1.425193  0.4755459 0.7873009      3.009725  5.863818       5.923352  -0.9794873     3.494434  1.691222  0.7749590 1.159164  0.5513750 0.5320574      0.9510919 
1 1 1 16 5  21  o 1.422737  0.4538063 2.327514       2.706175  3.987028       4.148387  1.098141       3.570514  1.551016  0.6842539 1.294459  0.5962864 0.2565570      0.9076127 
1 1 1 16 5  22  o 1.445518  0.4603395 2.740519       2.859113  5.046019       4.121002  0.6008639      3.970014  1.620031  0.6987294 1.271004  0.5995223 0.3490267      0.9206790 
1 1 1 16 5  23  o 1.191774  0.4080764 -0.9617431     2.999926  -0.3720895     4.057446  -1.672771      4.455512  1.206820  0.5794421 1.176728  0.5747628 0.3009260E-01  0.8161528 
1 1 1 16 5  24  o 1.285038  0.4285408 0.6864835      2.947546  3.454592       4.120019  -2.215744      4.218649  1.445486  0.6561742 1.124590  0.5513840 0.3208958      0.8570817 
1 1 1 16 5  25  o 1.417309  0.4250288 3.128993       2.039368  2.120138       4.452261  3.396865       2.294195  1.354921  0.6378188 1.479696  0.5619476 -0.1247754     0.8500575 
1 1 1 16 6  -19 o 1.325661  0.4251153 2.160776       2.439883  2.339338       3.332510  1.954475       3.582016  1.337468  0.6001450 1.313853  0.6022609 0.2361441E-01  0.8502306 
1 1 1 16 6  -18 o 1.315362  0.4243236 1.845063       2.530819  0.2549764      3.711666  3.226693       3.459827  1.205619  0.5719477 1.425106  0.6269594 -0.2194873     0.8486473 
1 1 1 16 6  -17 o 1.730264  0.5015641 6.351479       2.904891  4.337174       4.325136  8.006798       3.920829  1.518167  0.6822868 1.942360  0.7353576 -0.4241925     1.003128  
1 1 1 16 6  -16 o 1.289653  0.4266177 1.196587       2.710286  0.3099068      4.631438  1.658370       3.342344  1.283951  0.6171598 1.295354  0.5891725 -0.1140308E-01 0.8532353 
1 1 1 16 6  -15 o 1.695081  0.4647157 4.266606       2.357413  8.790660       3.805146  1.448548       3.003187  2.124866  0.7352127 1.265294  0.5685992 0.8595721      0.9294314 
1 1 1 16 6  -14 o 1.382219  0.5734434 2.561974       2.602616  0.000000       0.000000  2.561974       2.602616  ?         ?         1.382219  0.5734434 ?              ?         
1 1 1 16 6  -13 f 0.8677008 0.4249019 -3.029631      2.481687  0.000000       0.000000  -3.029631      2.481687  ?         ?         0.8677008 0.4249019 ?              ?         
1 1 1 16 6  -12 o 3.168230  0.5120444 13.11952       3.244548  0.000000       0.000000  13.11952       3.244548  ?         ?         3.168230  0.5120444 ?              ?         
1 1 1 16 6  -11 o 0.8743981 0.3018860 -2.999882      1.705710  -1.902733      2.548502  -3.890183      2.295728  0.9596743 0.4603651 0.7891220 0.3906464 0.1705523      0.6037720 
1 1 1 16 6  -10 o 1.571053  0.4304076 3.541642       1.921695  3.783658       2.866428  3.344064       2.589931  1.601228  0.6229041 1.540879  0.5941322 0.6034827E-01  0.8608151 
1 1 1 16 6  -9  o 1.525454  0.4202786 3.198923       1.876154  2.484391       2.807958  3.775168       2.521641  1.427812  0.5942677 1.623096  0.5944597 -0.1952835     0.8405572 
1 1 1 16 6  -8  o 2.609476  0.6124712 9.663357       3.141605  9.663357       3.141605  0.000000       0.000000  2.609476  0.6124712 ?         ?         ?              ?         
1 1 1 16 6  -7  o 0.8365395 0.2894013 -3.174240      1.627042  -4.290123      2.464309  -2.311886      2.166351  0.8133451 0.4030117 0.8597339 0.4154444 -0.4638886E-01 0.5788026 
1 1 1 16 6  -6  o 1.120494  0.5130727 -0.1530214     2.590034  -0.1530214     2.590034  0.000000       0.000000  1.120494  0.5130727 ?         ?         ?              ?         
1 1 1 16 6  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 6  -4  o 1.333671  0.4167537 0.3219467      2.063088  -1.441180      2.485565  4.227060       3.699136  0.9951864 0.4709337 1.672155  0.6877180 -0.6769690     0.8335074 
1 1 1 16 6  -3  o 1.459140  0.6877319 0.8338414      5.205809  0.000000       0.000000  0.8338414      5.205809  ?         ?         1.459140  0.6877319 ?              ?         
1 1 1 16 6  -2  o 1.248107  0.3869238 0.9930280      1.859076  1.463450       2.464353  0.3717303      2.832103  1.285830  0.5471216 1.210384  0.5472640 0.7544613E-01  0.7738475 
1 1 1 16 6  -1  o 1.829822  0.6512313 5.073243       2.999807  0.000000       0.000000  5.073243       2.999807  ?         ?         1.829822  0.6512313 ?              ?         
1 1 1 16 6  0   o 1.444974  0.4083201 1.838350       1.809469  4.830832       3.007420  0.1403853      2.265388  1.789744  0.6501532 1.100204  0.4941681 0.6895399      0.8166403 
1 1 1 16 6  1   o 1.613260  0.4823176 2.064850       2.331844  0.2092434      2.662985  8.165142       4.828377  1.171289  0.5300314 2.055231  0.8059701 -0.8839419     0.9646353 
1 1 1 16 6  2   o 0.8038260 0.2723894 -1.888451      1.272232  -2.852928      1.895558  -1.097857      1.716200  0.7584928 0.3714085 0.8491592 0.3985470 -0.9066641E-01 0.5447788 
1 1 1 16 6  3   o 1.088271  0.4790297 0.4151933      2.022142  0.000000       0.000000  0.4151933      2.022142  ?         ?         1.088271  0.4790297 ?              ?         
1 1 1 16 6  4   o 1.670707  0.5334836 3.732570       2.012022  0.000000       0.000000  3.732570       2.012022  ?         ?         1.670707  0.5334836 ?              ?         
1 1 1 16 6  5   o 0.8057619 0.3888728 -2.109464      1.883271  0.000000       0.000000  -2.109464      1.883271  ?         ?         0.8057619 0.3888728 ?              ?         
1 1 1 16 6  6   o 1.235480  0.4283308 -3.651153      3.596642  -3.874778      5.000469  -3.411463      5.176961  1.217799  0.5977327 1.253162  0.6136652 -0.3536308E-01 0.8566617 
1 1 1 16 6  7   o 1.891200  0.5687617 6.955887       4.072686  2.466734       6.000180  10.79102       5.545900  1.567266  0.7385871 2.215134  0.8651292 -0.6478678     1.137523  
1 1 1 16 6  8   o 1.190400  0.3940203 0.1106312      1.945932  0.6637937      2.092875  -3.418798      5.286512  1.124976  0.4914396 1.255824  0.6160317 -0.1308482     0.7880406 
1 1 1 16 6  9   o 1.341287  0.4221936 1.561078       1.950214  1.748066       2.126619  0.5721965      4.890522  1.280544  0.5234390 1.402030  0.6625717 -0.1214857     0.8443872 
1 1 1 16 6  10  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 6  11  o 1.071305  0.3476624 0.2738161      1.435139  -8.612006      5.244972  0.9929268      1.492080  1.073421  0.5401057 1.069189  0.4379068 0.4232287E-02  0.6953248 
1 1 1 16 6  12  o 1.177065  0.3699170 1.088126       1.430881  -4.645116      5.292828  1.540181       1.486222  1.182766  0.5868537 1.171363  0.4505075 0.1140285E-01  0.7398340 
1 1 1 16 6  13  o 1.420327  0.4801008 0.4463342      1.843374  10.51747       6.945196  -0.3169068     1.911948  1.883880  0.8539172 0.9567742 0.4391039 0.9271058      0.9602015 
1 1 1 16 6  14  o 0.9354101 0.3290703 -2.240977      1.564336  -1.778370      3.917263  -2.328749      1.706298  1.142947  0.5538301 0.7278730 0.3555577 0.4150743      0.6581406 
1 1 1 16 6  15  o 1.494681  0.4578876 2.439317       2.308836  7.379388       4.337976  0.4868045      2.727203  1.838857  0.7491584 1.150506  0.5266933 0.6883509      0.9157752 
1 1 1 16 6  16  o 1.186779  0.3535582 1.181644       1.714770  -7.365822      4.327750  2.773467       1.867630  0.9683309 0.4876553 1.405228  0.5120603 -0.4368969     0.7071163 
1 1 1 16 6  17  o 1.165012  0.3688237 1.110943       1.661568  -3.244426      4.637343  1.752442       1.779732  1.125766  0.5569261 1.204258  0.4836909 -0.7849181E-01 0.7376474 
1 1 1 16 6  18  o 1.316404  0.6216598 1.518703       4.291235  1.518703       4.291235  0.000000       0.000000  1.316404  0.6216598 ?         ?         ?              ?         
1 1 1 16 6  19  o 1.081101  0.3781539 -3.569186      3.026453  -1.420970      4.256371  -5.765883      4.304132  1.159459  0.5653201 1.002743  0.5024087 0.1567166      0.7563077 
1 1 1 16 7  -9  o 1.451844  0.5894470 3.357648       2.674019  0.000000       0.000000  3.357648       2.674019  ?         ?         1.451844  0.5894470 ?              ?         
1 1 1 16 7  -8  f 1.136133  0.3683816 0.5840155      1.896638  0.7780023      2.716197  0.3994321      2.649546  1.156812  0.5280766 1.115454  0.5137658 0.4135799E-01  0.7367633 
1 1 1 16 7  -7  o 1.076791  0.4923192 0.3380761      2.372482  0.000000       0.000000  0.3380761      2.372482  ?         ?         1.076791  0.4923192 ?              ?         
1 1 1 16 7  -6  o 1.246089  0.3918960 1.412739       2.107933  2.882194       2.596602  -1.427398      3.609913  1.391146  0.5746032 1.101033  0.5330676 0.2901130      0.7837920 
1 1 1 16 7  -5  o 1.009242  0.4878018 -1.732333      2.990982  0.000000       0.000000  -1.732333      2.990982  ?         ?         1.009242  0.4878018 ?              ?         
1 1 1 16 7  -4  o 1.771830  0.5345181 7.107857       3.143037  5.952761       3.699633  10.10392       5.958342  1.714033  0.6942275 1.829627  0.8129492 -0.1155938     1.069036  
1 1 1 16 7  -3  f 1.176441  0.5929329 -6.265725      6.468658  0.000000       0.000000  -6.265725      6.468658  ?         ?         1.176441  0.5929329 ?              ?         
1 1 1 16 7  -2  o 1.247295  0.5945466 0.3708314      4.107660  0.000000       0.000000  0.3708314      4.107660  ?         ?         1.247295  0.5945466 ?              ?         
1 1 1 16 7  -1  o 1.534329  0.4535138 3.989403       2.692326  6.409091       3.344721  -0.4638708     4.537535  1.834420  0.6823466 1.234238  0.5975804 0.6001816      0.9070277 
1 1 1 16 7  0   o 0.9439521 0.3218983 -1.781088      1.553986  0.4788673      2.886072  -2.703816      1.844140  1.154911  0.5334495 0.7329935 0.3604243 0.4219170      0.6437966 
1 1 1 16 7  1   o 0.7649869 0.3727540 -2.206223      1.842346  0.000000       0.000000  -2.206223      1.842346  ?         ?         0.7649869 0.3727540 ?              ?         
1 1 1 16 7  2   o 1.269808  0.3820896 1.792608       1.862862  -0.8649770     3.190198  3.167641       2.294725  1.090393  0.5209169 1.449222  0.5591201 -0.3588291     0.7641791 
1 1 1 16 7  3   o 0.8175097 0.3937801 -1.691772      1.909190  0.000000       0.000000  -1.691772      1.909190  ?         ?         0.8175097 0.3937801 ?              ?         
1 1 1 16 7  4   o 1.578623  0.4978322 4.166595       2.917853  2.026640       3.483264  9.200571       5.342440  1.322853  0.6015969 1.834392  0.7933656 -0.5115385     0.9956645 
1 1 1 16 7  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 16 7  6   o 1.529526  0.7235240 5.119555       5.857244  5.119555       5.857244  0.000000       0.000000  1.529526  0.7235240 ?         ?         ?              ?         
1 1 1 16 7  7   o 0.9966214 0.5070209 -11.04411      5.492942  -11.04411      5.492942  0.000000       0.000000  0.9966214 0.5070209 ?         ?         ?              ?         
1 1 1 16 7  8   o 1.193439  0.4146102 -0.5524322     1.868008  4.968098       5.805389  -1.190024      1.972934  1.517876  0.7186943 0.8690031 0.4136243 0.6488725      0.8292204 
1 1 1 16 7  9   o 1.325871  0.6247070 1.725936       4.288749  0.000000       0.000000  1.725936       4.288749  ?         ?         1.325871  0.6247070 ?              ?         
1 1 1 17 0  -36 o 1.195795  0.4923830 -3.822013      4.144205  -10.45117      5.880513  2.718955       5.841265  0.7664046 0.5631849 1.625185  0.8078285 0.000000       0.000000  
1 1 1 17 0  -35 o 2.595568  0.6554011 7.502659       4.374092  18.36810       6.177314  -3.423407      6.194522  3.981056  1.114703  1.210080  0.6896656 0.000000       0.000000  
1 1 1 17 0  -34 o 1.905789  0.6224383 3.726989       4.276146  -0.8400380     6.026525  8.357800       6.068462  1.385627  0.7438171 2.425951  0.9982255 0.000000       0.000000  
1 1 1 17 0  -33 o 2.752695  0.6304105 7.564635       4.367943  -4.300529      6.169833  19.48668       6.184603  1.218423  0.6920548 4.286967  1.053912  0.000000       0.000000  
1 1 1 17 0  -32 o 1.811952  0.6041033 1.932776       4.207477  6.415255       5.937467  -2.588580      5.963159  2.295130  0.9671025 1.328774  0.7242070 0.000000       0.000000  
1 1 1 17 0  -31 o 1.415772  0.7218236 -0.5903870     4.960323  -0.5903870     4.960323  0.000000       0.000000  1.415772  0.7218236 1.415772  0.7218236 0.000000       0.000000  
1 1 1 17 0  -30 o 2.139793  0.8872381 4.655032       4.857818  0.000000       0.000000  4.655032       4.857818  2.139793  0.8872381 2.139793  0.8872381 0.000000       0.000000  
1 1 1 17 0  -29 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -28 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -27 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -26 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -25 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -23 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -22 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -21 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -20 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -17 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 0  8   o 4.230770  1.175949  16.38570       6.910245  0.000000       0.000000  16.38570       6.910245  4.230770  1.175949  4.230770  1.175949  0.000000       0.000000  
1 1 1 17 0  9   o 2.046505  0.8925698 2.605363       5.394113  0.000000       0.000000  2.605363       5.394113  2.046505  0.8925698 2.046505  0.8925698 0.000000       0.000000  
1 1 1 17 0  10  o 2.031292  0.6321095 2.521105       3.896072  1.968250       5.605890  3.037643       5.418637  1.959391  0.8820592 2.103193  0.9056606 0.000000       0.000000  
1 1 1 17 0  11  o 3.163033  0.7608606 9.409177       4.119936  7.362359       5.962171  11.27970       5.699631  2.809408  1.057845  3.516657  1.093891  0.000000       0.000000  
1 1 1 17 0  12  o 5.527586  0.7531700 28.30014       6.751206  28.30014       6.751206  0.000000       0.000000  5.527586  0.7531700 5.527586  0.7531700 0.000000       0.000000  
1 1 1 17 0  13  o 1.346828  0.7183726 -3.447682      5.524412  -3.447682      5.524412  0.000000       0.000000  1.346828  0.7183726 1.346828  0.7183726 0.000000       0.000000  
1 1 1 17 0  14  o 1.452645  0.7534662 -2.236458      5.644554  -2.236458      5.644554  0.000000       0.000000  1.452645  0.7534662 1.452645  0.7534662 0.000000       0.000000  
1 1 1 17 0  15  o 1.210093  0.6561908 -3.717940      4.825830  -3.717940      4.825830  0.000000       0.000000  1.210093  0.6561908 1.210093  0.6561908 0.000000       0.000000  
1 1 1 17 0  16  o 1.730553  0.8324150 0.6793887      5.750034  0.6793887      5.750034  0.000000       0.000000  1.730553  0.8324150 1.730553  0.8324150 0.000000       0.000000  
1 1 1 17 0  17  o 2.318236  0.9720674 5.108650       5.947731  5.108650       5.947731  0.000000       0.000000  2.318236  0.9720674 2.318236  0.9720674 0.000000       0.000000  
1 1 1 17 0  18  o 1.066234  0.6236685 -7.645441      5.530658  -7.645441      5.530658  0.000000       0.000000  1.066234  0.6236685 1.066234  0.6236685 0.000000       0.000000  
1 1 1 17 0  19  o 0.9286731 0.4252000 -8.585023      3.850016  -9.864569      5.572718  -7.416615      5.325202  0.8099807 0.5900484 1.047366  0.6123911 0.000000       0.000000  
1 1 1 17 0  20  o 1.496555  0.5304483 -2.187766      3.665511  -6.333702      4.980896  2.710056       5.413743  1.051489  0.6064207 1.941621  0.8704915 0.000000       0.000000  
1 1 1 17 0  21  o 3.177845  1.119479  10.51957       6.224829  10.51957       6.224829  0.000000       0.000000  3.177845  1.119479  3.177845  1.119479  0.000000       0.000000  
1 1 1 17 0  22  o 1.808866  0.5918618 0.7276080      3.621893  5.335013       5.945662  -1.990919      4.567083  2.321659  0.9726464 1.296073  0.6746560 0.000000       0.000000  
1 1 1 17 0  23  o 2.309257  0.6740932 5.300498       4.015567  3.134465       6.110094  6.947331       5.327705  1.997657  0.9099107 2.620858  0.9948212 0.000000       0.000000  
1 1 1 17 0  24  o 1.713363  0.5878635 0.9211172      4.137464  0.4665527      6.004272  1.332126       5.709373  1.676330  0.8266863 1.750396  0.8360167 0.000000       0.000000  
1 1 1 17 0  25  o 4.364206  1.060234  18.73599       6.336159  0.000000       0.000000  18.73599       6.336159  4.364206  1.060234  4.364206  1.060234  0.000000       0.000000  
1 1 1 17 0  26  o 1.123453  0.4791403 -5.898278      4.042803  -1.777629      5.919076  -9.501518      5.535002  1.443638  0.7586116 0.8032669 0.5854998 0.000000       0.000000  
1 1 1 17 0  27  o 1.921591  0.6180490 2.077771       3.912045  6.695520       6.115228  -1.121159      5.089790  2.435166  1.002043  1.408015  0.7237735 0.000000       0.000000  
1 1 1 17 0  28  o 0.7194809 0.4127403 6.813921       1.616211  7.512503       1.683056  -1.460319      5.792339  0.000000  0.3366723 1.438962  0.7537042 0.000000       0.000000  
1 1 1 17 0  29  o 2.447871  0.6720878 5.753391       4.337685  -2.805804      6.417491  12.95300       5.885768  1.389884  0.7549437 3.505858  1.112146  0.000000       0.000000  
1 1 1 17 0  30  o 1.807404  0.3636946 2.622987       0.9469212 2.055439       1.286123  3.294840       1.399325  1.606862  0.5193672 2.007946  0.5092669 0.000000       0.000000  
1 1 1 17 0  31  o 1.541120  0.4036230 2.577259       1.016861  -5.032284      6.328868  2.778904       1.030246  1.234652  0.7011350 1.847588  0.4000699 0.000000       0.000000  
1 1 1 17 0  32  o 2.686247  0.4586923 6.199185       1.847230  0.000000       0.000000  6.199185       1.847230  2.686247  0.4586923 2.686247  0.4586923 0.000000       0.000000  
1 1 1 17 0  33  o 1.851101  0.4096447 2.901615       1.164134  2.380290       1.673913  3.389944       1.620075  1.690057  0.5844582 2.012145  0.5741462 0.000000       0.000000  
1 1 1 17 0  34  o 0.7130077 0.2533913 -0.5777602     0.8357774 -0.9186814     1.164927  -0.2161342     1.199779  0.6330465 0.3343253 0.7929689 0.3808612 0.000000       0.000000  
1 1 1 17 0  35  o 1.052207  0.3275740 0.4493629      1.059555  1.032029       1.480215  -0.1629034     1.517348  1.211524  0.4955046 0.8928896 0.4285953 0.000000       0.000000  
1 1 1 17 0  36  o 1.206179  0.3584148 0.9100223      1.147857  1.548256       1.703436  0.3791773      1.553531  1.384726  0.5468535 1.027632  0.4634607 0.000000       0.000000  
1 1 1 17 1  -33 o 1.586385  0.4705335 3.242977       2.574915  -0.1546498     3.197383  9.512522       4.343349  1.135093  0.5362127 2.037677  0.7733583 -0.9025837     0.9410671 
1 1 1 17 1  -32 o 1.406993  0.4551091 2.572213       2.839761  3.600806       4.340927  1.802706       3.754627  1.481231  0.6728377 1.332756  0.6130143 0.1484756      0.9102182 
1 1 1 17 1  -31 o 1.510549  0.4622521 3.483384       2.710681  4.708033       3.298465  0.9357432      4.757461  1.660874  0.6614133 1.360223  0.6459416 0.3006510      0.9245043 
1 1 1 17 1  -30 o 1.502112  0.4711670 2.698003       2.647943  1.832495       3.211417  4.536085       4.679975  1.362898  0.6016122 1.641325  0.7252973 -0.2784263     0.9423340 
1 1 1 17 1  -29 o 1.617121  0.7192693 3.817939       4.675888  3.817939       4.675888  0.000000       0.000000  1.617121  0.7192693 ?         ?         ?              ?         
1 1 1 17 1  -28 o 1.482751  0.7154018 -0.1226995     6.363519  -0.1226995     6.363519  0.000000       0.000000  1.482751  0.7154018 ?         ?         ?              ?         
1 1 1 17 1  -27 o 1.226211  0.5963821 -3.137929      4.655248  -3.137929      4.655248  0.000000       0.000000  1.226211  0.5963821 ?         ?         ?              ?         
1 1 1 17 1  -26 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  -25 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  -23 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  -22 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  -21 o 1.760944  0.7164525 4.386924       3.960751  4.386924       3.960751  0.000000       0.000000  1.760944  0.7164525 ?         ?         ?              ?         
1 1 1 17 1  -20 o 1.385206  0.6264584 0.6352898      3.713647  0.6352898      3.713647  0.000000       0.000000  1.385206  0.6264584 ?         ?         ?              ?         
1 1 1 17 1  -19 o 2.488503  0.7436492 9.356702       3.985933  9.356702       3.985933  0.000000       0.000000  2.488503  0.7436492 ?         ?         ?              ?         
1 1 1 17 1  -18 o 1.972171  0.7257169 5.767119       3.764449  5.767119       3.764449  0.000000       0.000000  1.972171  0.7257169 ?         ?         ?              ?         
1 1 1 17 1  -17 o 1.484666  0.6414960 1.815427       3.486138  1.815427       3.486138  0.000000       0.000000  1.484666  0.6414960 ?         ?         ?              ?         
1 1 1 17 1  -16 o 2.288162  0.7152608 7.643167       3.634041  7.643167       3.634041  0.000000       0.000000  2.288162  0.7152608 ?         ?         ?              ?         
1 1 1 17 1  -15 o 1.050063  0.5047483 -2.882425      3.098366  -2.882425      3.098366  0.000000       0.000000  1.050063  0.5047483 ?         ?         ?              ?         
1 1 1 17 1  -14 o 1.345042  0.5953176 0.7367397      3.165171  0.7367397      3.165171  0.000000       0.000000  1.345042  0.5953176 ?         ?         ?              ?         
1 1 1 17 1  -13 o 1.538639  0.6340873 2.477770       3.152582  2.477770       3.152582  0.000000       0.000000  1.538639  0.6340873 ?         ?         ?              ?         
1 1 1 17 1  -12 o 1.265523  0.5756718 -0.1860169     3.192114  -0.1860169     3.192114  0.000000       0.000000  1.265523  0.5756718 ?         ?         ?              ?         
1 1 1 17 1  -11 o 1.802711  0.6756286 4.332270       3.291335  4.332270       3.291335  0.000000       0.000000  1.802711  0.6756286 ?         ?         ?              ?         
1 1 1 17 1  -10 o 1.351367  0.5890518 0.9512972      2.992250  0.9512972      2.992250  0.000000       0.000000  1.351367  0.5890518 ?         ?         ?              ?         
1 1 1 17 1  -9  o 1.837421  0.6617682 4.468093       3.106425  4.468093       3.106425  0.000000       0.000000  1.837421  0.6617682 ?         ?         ?              ?         
1 1 1 17 1  -8  o 2.183644  0.6585358 6.444085       3.115239  6.444085       3.115239  0.000000       0.000000  2.183644  0.6585358 ?         ?         ?              ?         
1 1 1 17 1  -7  o 1.945357  0.6457933 5.004457       2.933227  5.004457       2.933227  0.000000       0.000000  1.945357  0.6457933 ?         ?         ?              ?         
1 1 1 17 1  -6  o 0.9982166 0.4759138 -2.389424      2.634717  -2.389424      2.634717  0.000000       0.000000  0.9982166 0.4759138 ?         ?         ?              ?         
1 1 1 17 1  -5  o 1.843774  0.6398532 4.370832       2.883111  4.370832       2.883111  0.000000       0.000000  1.843774  0.6398532 ?         ?         ?              ?         
1 1 1 17 1  -4  o 4.577096  0.3499284 22.56817       3.203312  22.56817       3.203312  0.000000       0.000000  4.577096  0.3499284 ?         ?         ?              ?         
1 1 1 17 1  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  3   o 3.113715  0.7562392 13.47814       4.662582  0.000000       0.000000  13.47814       4.662582  ?         ?         3.113715  0.7562392 ?              ?         
1 1 1 17 1  4   o 2.296155  0.8575559 8.345344       5.293430  0.000000       0.000000  8.345344       5.293430  ?         ?         2.296155  0.8575559 ?              ?         
1 1 1 17 1  5   o 1.110039  0.5575480 -11.64919      5.464708  0.000000       0.000000  -11.64919      5.464708  ?         ?         1.110039  0.5575480 ?              ?         
1 1 1 17 1  6   f 1.572516  0.7504764 -1.847007      6.586332  0.000000       0.000000  -1.847007      6.586332  ?         ?         1.572516  0.7504764 ?              ?         
1 1 1 17 1  7   o 1.255582  0.5960847 -2.370436      4.045932  0.000000       0.000000  -2.370436      4.045932  ?         ?         1.255582  0.5960847 ?              ?         
1 1 1 17 1  8   o 1.816272  0.7717173 4.037929       4.890085  0.000000       0.000000  4.037929       4.890085  ?         ?         1.816272  0.7717173 ?              ?         
1 1 1 17 1  9   o 1.838174  0.7967709 4.167764       5.412464  0.000000       0.000000  4.167764       5.412464  ?         ?         1.838174  0.7967709 ?              ?         
1 1 1 17 1  10  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  11  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  12  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 1  13  o 1.883756  0.8310017 4.915566       6.117726  0.000000       0.000000  4.915566       6.117726  ?         ?         1.883756  0.8310017 ?              ?         
1 1 1 17 1  14  o 1.220844  0.4283157 -8.264757      3.954382  -12.23682      5.533585  -4.119399      5.653008  1.086906  0.5478824 1.354781  0.6585151 -0.2678746     0.8566313 
1 1 1 17 1  15  o 2.219225  0.7757130 7.674201       4.241086  7.674201       4.241086  0.000000       0.000000  2.219225  0.7757130 ?         ?         ?              ?         
1 1 1 17 1  16  o 2.158954  0.5916829 7.698807       3.539665  7.353802       4.275549  8.450431       6.310723  2.166927  0.7768035 2.150980  0.8927097 0.1594687E-01  1.183366  
1 1 1 17 1  17  f 2.556078  0.5572541 9.043999       3.406291  4.042325       4.287046  17.60864       5.609898  1.760913  0.7337130 3.351243  0.8389243 -1.590329      1.114508  
1 1 1 17 1  18  o 2.102338  0.5759127 5.499343       4.331115  14.40272       6.031463  -3.979360      6.223285  2.798581  0.9259017 1.406095  0.6851332 1.392486       1.151825  
1 1 1 17 1  19  o 1.579792  0.4877104 2.388624       2.911247  2.336962       4.109205  2.440686       4.125090  1.574575  0.6882098 1.585010  0.6912401 -0.1043451E-01 0.9754207 
1 1 1 17 1  20  o 1.282792  0.4236988 -2.115292      3.012051  -11.82487      5.684909  1.674208       3.551520  1.103313  0.5560479 1.462271  0.6394477 -0.3589581     0.8473976 
1 1 1 17 1  21  o 1.110182  0.5447535 -4.893042      4.143852  0.000000       0.000000  -4.893042      4.143852  ?         ?         1.110182  0.5447535 ?              ?         
1 1 1 17 1  22  o 1.971859  0.5192526 6.057994       2.817899  7.796482       3.991432  4.330473       3.978822  2.199977  0.7534159 1.743741  0.7147430 0.4562366      1.038505  
1 1 1 17 1  23  o 1.715452  0.5253643 3.372112       3.083813  1.647088       3.707118  7.247739       5.556608  1.449637  0.6428096 1.981267  0.8311596 -0.5316298     1.050729  
1 1 1 17 1  24  o 1.340148  0.4451641 -0.4777175     3.041358  -0.9369066     4.450655  -0.7544038E-01 4.165728  1.328323  0.6290393 1.351973  0.6300746 -0.2364957E-01 0.8903283 
1 1 1 17 1  25  o 1.481419  0.4911617 -0.1658021E-01 2.959101  -1.707080      3.360862  5.813210       6.241221  1.139550  0.5416622 1.823288  0.8194883 -0.6837375     0.9823233 
1 1 1 17 1  26  o 1.430050  0.4570924 1.095349       2.886140  3.140942       3.951183  -1.244570      4.225889  1.583125  0.6834931 1.276975  0.6071005 0.3061503      0.9141848 
1 1 1 17 1  27  o 1.564567  0.5073741 2.193690       3.318574  4.502287       6.054328  1.202172       3.967729  1.719612  0.7863165 1.409522  0.6414207 0.3100895      1.014748  
1 1 1 17 1  28  o 1.436879  0.3163239 2.831587       0.9131486 -3.474097      4.353397  3.121788       0.9339247 1.168817  0.5702882 1.704941  0.2738877 -0.5361241     0.6326478 
1 1 1 17 1  29  o 1.282928  0.3383572 1.526022       1.129565  3.275035       2.004523  0.7122228      1.367329  1.563269  0.5339267 1.002588  0.4157700 0.5606807      0.6767145 
1 1 1 17 1  30  o 1.782480  0.4197521 3.590996       1.133583  6.828471       4.448220  3.366141       1.172288  1.869616  0.7598059 1.695344  0.3570186 0.1742724      0.8395042 
1 1 1 17 1  31  o 1.623462  0.3495409 3.076706       1.093637  4.916297       2.260773  2.514714       1.249573  1.831636  0.5627822 1.415289  0.4147187 0.4163470      0.6990818 
1 1 1 17 1  32  o 1.864295  0.4476836 5.258377       1.758709  4.675231       1.971479  7.530981       3.891936  1.816026  0.5176257 1.912565  0.7305793 -0.9653950E-01 0.8953672 
1 1 1 17 1  33  o 0.8939250 0.2884085 -0.4049813     1.174537  -1.398168      1.640582  0.6393523      1.682295  0.7746817 0.3710248 1.013168  0.4416542 -0.2384863     0.5768170 
1 1 1 17 2  -30 o 1.151636  0.5404436 0.1462984      3.154102  0.1462984      3.154102  0.000000       0.000000  1.151636  0.5404436 ?         ?         ?              ?         
1 1 1 17 2  -29 o 1.399434  0.6101286 2.798687       3.211680  2.798687       3.211680  0.000000       0.000000  1.399434  0.6101286 ?         ?         ?              ?         
1 1 1 17 2  -28 o 1.398305  0.6274645 2.389443       3.643139  2.389443       3.643139  0.000000       0.000000  1.398305  0.6274645 ?         ?         ?              ?         
1 1 1 17 2  -27 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  -26 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  -25 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  -24 o 1.861389  0.7064531 5.614077       3.624352  5.614077       3.624352  0.000000       0.000000  1.861389  0.7064531 ?         ?         ?              ?         
1 1 1 17 2  -23 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  -22 o 1.625712  0.6679903 3.635709       3.485890  3.635709       3.485890  0.000000       0.000000  1.625712  0.6679903 ?         ?         ?              ?         
1 1 1 17 2  -21 o 1.358393  0.6065119 1.142711       3.358821  1.142711       3.358821  0.000000       0.000000  1.358393  0.6065119 ?         ?         ?              ?         
1 1 1 17 2  -20 o 3.111879  0.6485100 13.50751       3.905265  13.50751       3.905265  0.000000       0.000000  3.111879  0.6485100 ?         ?         ?              ?         
1 1 1 17 2  -19 o 1.773382  0.6870949 4.639468       3.476818  4.639468       3.476818  0.000000       0.000000  1.773382  0.6870949 ?         ?         ?              ?         
1 1 1 17 2  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  -17 o 1.261567  0.5715348 0.2168506      3.106536  0.2168506      3.106536  0.000000       0.000000  1.261567  0.5715348 ?         ?         ?              ?         
1 1 1 17 2  -16 o 0.8752996 0.4359264 -5.923728      3.032062  -5.923728      3.032062  0.000000       0.000000  0.8752996 0.4359264 ?         ?         ?              ?         
1 1 1 17 2  -15 o 1.785871  0.6754733 4.472749       3.306255  4.472749       3.306255  0.000000       0.000000  1.785871  0.6754733 ?         ?         ?              ?         
1 1 1 17 2  -14 o 1.181929  0.5358412 -0.1490534     2.736282  -0.1490534     2.736282  0.000000       0.000000  1.181929  0.5358412 ?         ?         ?              ?         
1 1 1 17 2  -13 o 2.612562  0.6288594 9.161533       3.246285  9.161533       3.246285  0.000000       0.000000  2.612562  0.6288594 ?         ?         ?              ?         
1 1 1 17 2  -12 o 1.397487  0.5847965 1.737069       2.740087  1.737069       2.740087  0.000000       0.000000  1.397487  0.5847965 ?         ?         ?              ?         
1 1 1 17 2  -11 o 1.142754  0.5137323 -0.9007250E-01 2.454376  -0.9007250E-01 2.454376  0.000000       0.000000  1.142754  0.5137323 ?         ?         ?              ?         
1 1 1 17 2  -10 o 1.092707  0.4910971 -0.1774271     2.241032  -0.1774271     2.241032  0.000000       0.000000  1.092707  0.4910971 ?         ?         ?              ?         
1 1 1 17 2  -9  o 0.7801651 0.3793911 -2.686504      1.882250  -2.686504      1.882250  0.000000       0.000000  0.7801651 0.3793911 ?         ?         ?              ?         
1 1 1 17 2  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  -7  o 3.007781  0.4542699 10.43516       2.732688  10.43516       2.732688  0.000000       0.000000  3.007781  0.4542699 ?         ?         ?              ?         
1 1 1 17 2  -6  o 0.6986317 0.3449732 -3.363888      1.750389  -3.363888      1.750389  0.000000       0.000000  0.6986317 0.3449732 ?         ?         ?              ?         
1 1 1 17 2  -5  o 1.615090  0.5648420 3.233840       2.248829  3.233840       2.248829  0.000000       0.000000  1.615090  0.5648420 ?         ?         ?              ?         
1 1 1 17 2  -4  o 1.832796  0.6430378 4.512702       2.915688  4.512702       2.915688  0.000000       0.000000  1.832796  0.6430378 ?         ?         ?              ?         
1 1 1 17 2  -3  o 1.851141  0.6236309 4.561823       2.734290  4.561823       2.734290  0.000000       0.000000  1.851141  0.6236309 ?         ?         ?              ?         
1 1 1 17 2  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  2   o 1.292628  0.4079067 0.2640450      1.534907  -0.1576185     1.661551  2.718075       4.008395  0.9629565 0.4285119 1.622300  0.6942111 -0.6593434     0.8158134 
1 1 1 17 2  3   o 2.186794  0.4490988 6.948054       1.890324  7.274084       1.993633  4.044572       5.949434  2.557737  0.3897259 1.815850  0.8092421 0.7418870      0.8981977 
1 1 1 17 2  4   o 2.159662  0.8995339 8.532022       6.440480  0.000000       0.000000  8.532022       6.440480  ?         ?         2.159662  0.8995339 ?              ?         
1 1 1 17 2  5   o 1.795946  0.8104617 3.668479       6.176780  0.000000       0.000000  3.668479       6.176780  ?         ?         1.795946  0.8104617 ?              ?         
1 1 1 17 2  6   o 1.232173  0.5855156 -2.150306      3.921452  0.000000       0.000000  -2.150306      3.921452  ?         ?         1.232173  0.5855156 ?              ?         
1 1 1 17 2  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 2  8   o 2.068671  0.5738293 6.912330       3.433877  7.098439       4.174351  6.522796       6.039165  2.140475  0.7675306 1.996868  0.8532392 0.1436062      1.147659  
1 1 1 17 2  9   o 2.634948  0.7624199 10.46571       4.247082  10.46571       4.247082  0.000000       0.000000  2.634948  0.7624199 ?         ?         ?              ?         
1 1 1 17 2  10  o 1.789836  0.7447070 4.303862       4.407570  4.303862       4.407570  0.000000       0.000000  1.789836  0.7447070 ?         ?         ?              ?         
1 1 1 17 2  11  o 2.519449  0.6068203 10.66298       3.695065  8.117690       4.892098  14.04382       5.638187  2.197230  0.8236592 2.841668  0.8913522 -0.6444380     1.213641  
1 1 1 17 2  12  f 2.052495  0.7687016 6.601816       4.259141  6.601816       4.259141  0.000000       0.000000  2.052495  0.7687016 ?         ?         ?              ?         
1 1 1 17 2  13  o 1.828372  0.5580370 4.525339       3.837439  6.863010       5.307619  1.964927       5.554729  2.020932  0.8266060 1.635812  0.7498959 0.3851205      1.116074  
1 1 1 17 2  14  o 1.851760  0.5277927 4.841138       3.544232  7.978623       4.259202  -2.222881      6.390921  2.225430  0.7773969 1.478090  0.7140831 0.7473403      1.055585  
1 1 1 17 2  15  o 1.606778  0.5227548 1.470812       3.959402  -1.352129      5.775595  3.973827       5.438479  1.459599  0.6982905 1.753957  0.7781265 -0.2943575     1.045510  
1 1 1 17 2  16  o 1.991905  0.5883102 6.009913       4.200528  12.03517       6.192399  0.8743941      5.716935  2.425673  0.9227434 1.558137  0.7300549 0.8675359      1.176620  
1 1 1 17 2  17  o 1.601519  0.5270964 1.717971       4.099309  2.393729       5.346577  0.7541190      6.385358  1.619918  0.7400285 1.583120  0.7507864 0.3679729E-01  1.054193  
1 1 1 17 2  18  o 1.239150  0.5727977 -0.3868203     3.336958  0.000000       0.000000  -0.3868203     3.336958  ?         ?         1.239150  0.5727977 ?              ?         
1 1 1 17 2  19  o 2.309693  0.6287548 11.00077       4.618500  16.44783       6.366472  4.949715       6.710164  2.828905  0.9516077 1.790482  0.8220542 1.038423       1.257510  
1 1 1 17 2  20  o 2.898892  0.6215330 17.24585       4.867670  25.61258       6.682805  7.790254       7.104368  3.857663  0.8849788 1.940122  0.8729409 1.917541       1.243066  
1 1 1 17 2  21  o 2.112901  0.6237921 9.050766       4.646402  3.965912       6.350499  14.90875       6.816203  1.709027  0.7900646 2.516775  0.9655383 -0.8077486     1.247584  
1 1 1 17 2  22  o 1.465212  0.7047994 -0.6013402     6.066462  -0.6013402     6.066462  0.000000       0.000000  1.465212  0.7047994 ?         ?         ?              ?         
1 1 1 17 2  23  o 1.322342  0.6225420 -0.4420486     4.243396  -0.4420486     4.243396  0.000000       0.000000  1.322342  0.6225420 ?         ?         ?              ?         
1 1 1 17 2  24  o 1.607566  0.5247597 2.751679       3.665035  1.736616       4.399413  5.053945       6.625611  1.473094  0.6723061 1.742038  0.8059127 -0.2689443     1.049519  
1 1 1 17 2  25  f 1.489707  0.4753681 1.983973       3.068460  -0.9358408E-01 4.339186  4.062050       4.339729  1.334533  0.6286606 1.644882  0.7132216 -0.3103496     0.9507361 
1 1 1 17 2  26  o 1.517202  0.4816277 2.806981       3.041323  3.188802       4.308579  2.427806       4.293622  1.547684  0.6892772 1.486719  0.6728729 0.6096554E-01  0.9632555 
1 1 1 17 2  27  o 2.002978  0.4108916 6.405593       1.792845  4.639909       3.752944  6.927698       2.040770  1.653534  0.6875206 2.352422  0.4501588 -0.6988884     0.8217831 
1 1 1 17 2  28  o 1.278764  0.2975867 2.288624       0.8244346 -4.378283      4.080066  2.572420       0.8417990 1.049857  0.5199099 1.507672  0.2896985 -0.4578148     0.5951735 
1 1 1 17 2  29  o 1.907005  0.3498600 4.928486       1.244166  5.204962       2.463749  4.833847       1.441465  1.813417  0.5913749 2.000593  0.3740105 -0.1871756     0.6997201 
1 1 1 17 2  30  o 1.244752  0.3498234 1.806422       0.9335587 0.4254997      4.203227  1.878079       0.9574738 1.251892  0.5980318 1.237611  0.3631305 0.1428115E-01  0.6996469 
1 1 1 17 3  -27 o 0.9568763 0.4597601 -1.490284      2.564463  -1.490284      2.564463  0.000000       0.000000  0.9568763 0.4597601 ?         ?         ?              ?         
1 1 1 17 3  -26 o 2.273645  0.9509797 19.13184       7.241067  19.13184       7.241067  0.000000       0.000000  2.273645  0.9509797 ?         ?         ?              ?         
1 1 1 17 3  -25 o 1.175265  0.5584016 -0.2624035     3.564444  0.000000       0.000000  -0.2624035     3.564444  ?         ?         1.175265  0.5584016 ?              ?         
1 1 1 17 3  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 3  -23 o 1.096735  0.5151628 -0.6458112     2.877355  -0.6458112     2.877355  0.000000       0.000000  1.096735  0.5151628 ?         ?         ?              ?         
1 1 1 17 3  -22 o 1.306955  0.4125633 1.205003       2.189297  0.4427851      2.948209  2.142013       3.268820  1.211311  0.5518729 1.402599  0.6134086 -0.1912874     0.8251265 
1 1 1 17 3  -21 o 1.613587  0.4394667 3.517007       2.236414  5.912611       3.031765  0.6574423      3.312363  1.945922  0.6566734 1.281251  0.5842121 0.6646708      0.8789333 
1 1 1 17 3  -20 o 1.844267  0.4718575 5.298001       2.235749  5.232683       3.084734  5.370282       3.245005  1.841327  0.6598459 1.847208  0.6746861 -0.5881310E-02 0.9437150 
1 1 1 17 3  -19 o 2.508551  0.4594750 9.192261       2.330714  9.745232       3.236227  8.596366       3.359483  2.629544  0.6246235 2.387558  0.6740286 0.2419851      0.9189500 
1 1 1 17 3  -18 f 1.218074  0.5454573 0.5147718      2.737972  0.5147718      2.737972  0.000000       0.000000  1.218074  0.5454573 ?         ?         ?              ?         
1 1 1 17 3  -17 o 1.120245  0.3656856 -1.303269      1.956178  -3.462907      2.610717  1.461387       2.953861  0.8948691 0.4376964 1.345621  0.5859400 -0.4507523     0.7313712 
1 1 1 17 3  -16 o 3.025862  0.3877724 11.80776       2.276757  10.18106       3.220573  13.43294       3.219067  2.732583  0.6052420 3.319141  0.4849247 -0.5865581     0.7755448 
1 1 1 17 3  -15 o 2.439389  0.4520117 8.491263       2.243848  9.331739       3.159939  7.636441       3.186793  2.599439  0.6170475 2.279339  0.6606896 0.3200998      0.9040235 
1 1 1 17 3  -14 o 1.304899  0.3901528 0.9436747      1.904987  3.096500       2.639582  -1.396518      2.752052  1.549161  0.5991077 1.060637  0.4999468 0.4885246      0.7803056 
1 1 1 17 3  -13 o 0.9558765 0.4493584 -1.306586      2.196674  0.000000       0.000000  -1.306586      2.196674  ?         ?         0.9558765 0.4493584 ?              ?         
1 1 1 17 3  -12 o 1.964317  0.4308114 5.382567       1.917240  6.633034       2.713664  4.136290       2.709115  2.201455  0.5999494 1.727178  0.6184291 0.4742762      0.8616228 
1 1 1 17 3  -11 f 1.691685  0.4177828 3.840050       1.733989  3.696217       2.344927  4.013595       2.575755  1.667790  0.5771492 1.715580  0.6042090 -0.4779065E-01 0.8355655 
1 1 1 17 3  -10 o 1.852493  0.3925133 4.416012       1.788836  7.171700       2.534359  1.680077       2.525259  2.358261  0.5478066 1.346725  0.5622941 1.011536       0.7850266 
1 1 1 17 3  -9  o 1.097879  0.4897016 0.8867116E-01  2.183735  0.8867116E-01  2.183735  0.000000       0.000000  1.097879  0.4897016 ?         ?         ?              ?         
1 1 1 17 3  -8  o 2.204321  0.5682529 6.384474       2.521165  6.384474       2.521165  0.000000       0.000000  2.204321  0.5682529 ?         ?         ?              ?         
1 1 1 17 3  -7  f 1.456632  0.5832386 2.379187       2.578893  2.379187       2.578893  0.000000       0.000000  1.456632  0.5832386 ?         ?         ?              ?         
1 1 1 17 3  -6  o 1.313018  0.5585725 1.328280       2.567602  1.328280       2.567602  0.000000       0.000000  1.313018  0.5585725 ?         ?         ?              ?         
1 1 1 17 3  -5  o 2.423464  0.4094214 7.417807       1.936264  9.512752       3.084892  6.055989       2.487214  2.697056  0.5884461 2.149873  0.5694160 0.5471830      0.8188428 
1 1 1 17 3  -4  o 3.091229  0.3178445 11.10485       1.952151  11.32000       2.934754  10.93411       2.614442  3.093194  0.4743890 3.089265  0.4231496 0.3929138E-02  0.6356890 
1 1 1 17 3  -3  o 2.575178  0.4929432 8.066509       2.446358  0.000000       0.000000  8.066509       2.446358  ?         ?         2.575178  0.4929432 ?              ?         
1 1 1 17 3  -2  o 2.311147  0.3559470 6.539388       1.643682  8.315673       2.373514  4.902562       2.278435  2.679736  0.4428634 1.942559  0.5573735 0.7371771      0.7118941 
1 1 1 17 3  -1  o 2.431077  0.4766110 7.120083       2.234523  0.000000       0.000000  7.120083       2.234523  ?         ?         2.431077  0.4766110 ?              ?         
1 1 1 17 3  0   o 1.314623  0.5043592 1.835112       1.859911  0.000000       0.000000  1.835112       1.859911  ?         ?         1.314623  0.5043592 ?              ?         
1 1 1 17 3  1   o 1.020851  0.4325071 0.4951195      1.528779  0.000000       0.000000  0.4951195      1.528779  ?         ?         1.020851  0.4325071 ?              ?         
1 1 1 17 3  2   o 1.100665  0.3266670 0.7562799      1.202177  0.8717065E-01  2.063878  1.099881       1.478981  1.080066  0.4792467 1.121265  0.4440359 -0.4119909E-01 0.6533340 
1 1 1 17 3  3   o 3.190485  0.2625039 10.89169       1.643302  13.92629       2.642032  8.976975       2.098645  3.537451  0.3734373 2.843518  0.3690226 0.6939323      0.5250077 
1 1 1 17 3  4   o 2.645484  0.2785462 7.867237       1.466632  8.039245       2.189671  7.727281       1.975142  2.657788  0.4119349 2.633180  0.3750487 0.2460766E-01  0.5570923 
1 1 1 17 3  5   o 1.804604  0.4686201 3.975667       1.706382  0.000000       0.000000  3.975667       1.706382  ?         ?         1.804604  0.4686201 ?              ?         
1 1 1 17 3  6   o 0.9758040 0.4093314 0.4948144      1.347547  0.000000       0.000000  0.4948144      1.347547  ?         ?         0.9758040 0.4093314 ?              ?         
1 1 1 17 3  7   o 1.779589  0.4515994 3.998880       1.579365  3.883105       5.659319  4.008658       1.644710  1.739098  0.7811031 1.820081  0.4534819 -0.8098233E-01 0.9031987 
1 1 1 17 3  8   o 1.720178  0.4258615 3.802977       1.422652  2.063821       5.610117  3.922502       1.470726  1.614866  0.7451457 1.825489  0.4125408 -0.2106223     0.8517230 
1 1 1 17 3  9   o 0.9462645 0.3308347 -0.3783891     0.7934620 -1.859722      4.085166  -0.3203145     0.8088661 1.245601  0.5935121 0.6469278 0.2924891 0.5986735      0.6616695 
1 1 1 17 3  10  o 1.127435  0.3667027 0.3836932      0.8002535 1.500907       4.013445  0.3374364      0.8166522 1.465871  0.6581272 0.7889991 0.3236542 0.6768718      0.7334054 
1 1 1 17 3  11  o 1.388362  0.4042793 1.707494       1.183592  2.634367       4.220403  1.628373       1.233075  1.571414  0.6918626 1.205310  0.4184414 0.3661036      0.8085586 
1 1 1 17 3  12  o 1.456700  0.4054098 2.179533       1.134580  2.048634       4.763432  2.187406       1.168201  1.550374  0.7044674 1.363026  0.4014402 0.1873482      0.8108196 
1 1 1 17 3  13  o 1.265118  0.3851957 1.249741       1.030307  0.6844121      4.555560  1.280216       1.057713  1.437529  0.6661727 1.092708  0.3869326 0.3448205      0.7703915 
1 1 1 17 3  14  o 1.742604  0.4388842 3.576395       1.296453  4.742083       5.610428  3.510639       1.332517  1.757086  0.7842450 1.728121  0.3942551 0.2896488E-01  0.8777684 
1 1 1 17 3  15  o 1.406054  0.4649771 -0.5960955E-01 3.391261  2.259904       3.965875  -6.369692      6.541209  1.507451  0.6668288 1.304657  0.6481930 0.2027944      0.9299542 
1 1 1 17 3  16  o 1.823822  0.5548062 5.283709       3.507971  3.748791       4.360421  8.099773       5.906185  1.652328  0.7156846 1.995315  0.8479593 -0.3429877     1.109612  
1 1 1 17 3  17  o 1.188210  0.4022968 -2.006880      2.627718  -0.5797989     4.187608  -2.933764      3.374849  1.310775  0.6175036 1.065646  0.5158101 0.2451295      0.8045936 
1 1 1 17 3  18  o 1.373555  0.4413624 0.8656899      2.619533  2.152620       3.989791  -0.1093971     3.472917  1.488117  0.6629781 1.258993  0.5828063 0.2291245      0.8827249 
1 1 1 17 3  19  o 1.311246  0.4210034 -0.7210054     2.689390  -5.916129      4.025267  3.468020       3.614542  1.028048  0.5103746 1.594445  0.6696965 -0.5663972     0.8420069 
1 1 1 17 3  20  o 1.995801  0.6166111 9.257980       4.627647  8.173532       6.159699  10.66319       7.011736  1.935810  0.8444414 2.055792  0.8987523 -0.1199819     1.233222  
1 1 1 17 3  21  o 2.234622  0.5650547 9.549259       3.197823  9.914545       4.565670  9.197499       4.480346  2.274456  0.8040628 2.194789  0.7941222 0.7966685E-01  1.130109  
1 1 1 17 3  22  o 1.510963  0.6612926 3.027316       3.805367  3.027316       3.805367  0.000000       0.000000  1.510963  0.6612926 ?         ?         ?              ?         
1 1 1 17 3  23  o 1.477126  0.4346232 2.818422       1.838878  3.944922       4.180062  2.548100       2.047660  1.565577  0.6889372 1.388675  0.5300516 0.1769019      0.8692464 
1 1 1 17 3  24  o 1.605102  0.4915339 4.560741       2.960171  6.461036       4.244508  2.761204       4.130449  1.771278  0.7333757 1.438926  0.6546621 0.3323520      0.9830679 
1 1 1 17 3  25  o 1.495256  0.4932362 3.497822       3.267497  6.140725       6.612355  2.643968       3.758437  1.593666  0.7581738 1.396847  0.6311102 0.1968194      0.9864723 
1 1 1 17 3  26  o 1.615489  0.5112833 5.882002       3.409189  5.531643       6.658580  6.006476       3.968853  1.540763  0.7404481 1.690214  0.7052509 -0.1494510     1.022567  
1 1 1 17 3  27  o 1.015298  0.3534287 -0.9367536     1.680516  -4.659582      5.588706  -0.5666743     1.762066  1.150090  0.5756856 0.8805057 0.4101627 0.2695847      0.7068574 
1 1 1 17 4  -22 o 1.123484  0.3689547 -0.9706247E-01 2.024972  1.827248       2.948579  -1.814809      2.785831  1.274960  0.5688354 0.9720077 0.4700390 0.3029527      0.7379095 
1 1 1 17 4  -21 o 1.337586  0.4046672 1.794254       2.141674  4.669135       2.964193  -1.345614      3.097792  1.627508  0.6333517 1.047664  0.5038729 0.5798438      0.8093345 
1 1 1 17 4  -20 o 1.572453  0.4446492 3.809561       2.281227  6.756205       3.327080  1.195218       3.133867  1.902253  0.6848946 1.242654  0.5672486 0.6595991      0.8892984 
1 1 1 17 4  -19 o 2.048895  0.4850206 7.607118       2.408987  6.299161       3.526983  8.750865       3.298161  1.824921  0.6958687 2.272868  0.6758305 -0.4479469     0.9700413 
1 1 1 17 4  -18 o 1.658742  0.4274838 3.659824       2.432704  -2.388643      3.730209  8.136228       3.209039  1.096760  0.5335216 2.220725  0.6680751 -1.123964      0.8549677 
1 1 1 17 4  -17 o 1.446600  0.4256263 2.664923       2.197372  0.2909909      3.423230  4.328537       2.865683  1.235384  0.5742108 1.657815  0.6284209 -0.4224308     0.8512526 
1 1 1 17 4  -16 o 1.403413  0.4224210 2.326013       2.063976  2.328824       3.197379  2.324004       2.702450  1.415933  0.6130720 1.390893  0.5812923 0.2504015E-01  0.8448420 
1 1 1 17 4  -15 f 1.435631  0.6180223 2.385740       3.211628  2.385740       3.211628  0.000000       0.000000  1.435631  0.6180223 ?         ?         ?              ?         
1 1 1 17 4  -14 o 1.237574  0.3514082 0.1365238      1.755555  -5.334494      2.785638  3.741110       2.261092  0.8334780 0.4155361 1.641670  0.5668163 -0.8081921     0.7028164 
1 1 1 17 4  -13 o 1.727954  0.4348517 4.258370       1.953977  5.716378       2.808987  2.891426       2.719851  1.961463  0.6307714 1.494446  0.5987583 0.4670175      0.8697034 
1 1 1 17 4  -12 o 1.256511  0.3945544 0.8308446      1.915027  1.427288       3.160867  0.4849498      2.407097  1.351352  0.5966694 1.161671  0.5164090 0.1896813      0.7891088 
1 1 1 17 4  -11 o 1.534828  0.4442649 2.837763       2.043137  4.104285       3.643219  2.256688       2.467713  1.669564  0.6840906 1.400092  0.5670143 0.2694718      0.8885298 
1 1 1 17 4  -10 o 1.514140  0.5873153 2.963181       2.542552  0.000000       0.000000  2.963181       2.542552  ?         ?         1.514140  0.5873153 ?              ?         
1 1 1 17 4  -9  o 3.098515  0.4286745 13.13232       2.561218  12.03179       3.895508  13.97029       3.399221  2.846436  0.6911861 3.350594  0.5072564 -0.5041585     0.8573490 
1 1 1 17 4  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 17 4  -7  o 1.106118  0.5015342 -0.8894455E-01 2.397984  -0.8894455E-01 2.397984  0.000000       0.000000  1.106118  0.5015342 ?         ?         ?              ?         
1 1 1 17 4  -6  o 1.183358  0.5304807 0.3412360      2.597085  0.3412360      2.597085  0.000000       0.000000  1.183358  0.5304807 ?         ?         ?              ?         
1 1 1 17 4  -5  o 1.649448  0.6285799 3.787979       2.876771  3.787979       2.876771  0.000000       0.000000  1.649448  0.6285799 ?         ?         ?              ?         
1 1 1 17 4  -4  o 4.627530  0.2933207 24.84789       2.713713  24.29591       3.849450  25.39322       3.826194  4.566004  0.4215338 4.689055  0.4079920 -0.1230512     0.5866415 
1 1 1 17 4  -3  o 1.791322  0.4196811 4.503395       1.907055  2.427936       2.848259  6.189862       2.567505  1.456204  0.6016660 2.126441  0.5852579 -0.6702374     0.8393622 
1 1 1 17 4  -2  o 1.132330  0.3356820 0.1671844      1.449748  -2.143175      2.071500  2.385131       2.029647  0.8570063 0.4121415 1.407655  0.5299708 -0.5506483     0.6713641 
1 1 1 17 4  -1  o 1.759253  0.5085166 3.984128       1.890220  0.000000       0.000000  3.984128       1.890220  ?         ?         1.759253  0.5085166 ?              ?         
1 1 1 17 4  0   o 2.395637  0.4986548 7.190391       2.311485  0.000000       0.000000  7.190391       2.311485  ?         ?         2.395637  0.4986548 ?              ?         
1 1 1 17 4  1   o 1.591833  0.5227138 3.274402       1.923626  0.000000       0.000000  3.274402       1.923626  ?         ?         1.591833  0.5227138 ?              ?         
1 1 1 17 4  2   o 0.8369398 0.3916770 -1.046375      1.637192  0.000000       0.000000  -1.046375      1.637192  ?         ?         0.8369398 0.3916770 ?              ?         
1 1 1 17 4  3   o 1.238359  0.3314763 1.454722       1.131068  2.596644       1.807846  0.7202421      1.449884  1.445891  0.5063983 1.030827  0.4278633 0.4150639      0.6629526 
1 1 1 17 4  4   o 2.184980  0.4734790 5.899549       2.009326  0.000000       0.000000  5.899549       2.009326  ?         ?         2.184980  0.4734790 ?              ?         
1 1 1 17 4  5   o 1.287513  0.3875035 1.525185       1.384332  -1.174759      4.594217  1.794804       1.451808  1.320667  0.6293144 1.254358  0.4523266 0.6630850E-01  0.7750071 
1 1 1 17 4  6   o 0.9150182 0.3243184 -0.3288401     0.8366805 -10.53188      5.924314  -0.1211946     0.8451514 1.133672  0.5708755 0.6963647 0.3079461 0.4373071      0.6486368 
1 1 1 17 4  7   o 1.700917  0.4823985 3.047624       1.543835  7.247699       6.197937  2.769792       1.594079  1.910807  0.8399247 1.491028  0.4747206 0.4197794      0.9647970 
1 1 1 17 4  8   o 1.416747  0.4272120 1.888458       1.278121  1.414698       6.120790  1.910058       1.306932  1.557696  0.7376671 1.275798  0.4311469 0.2818973      0.8544240 
1 1 1 17 4  9   o 1.354961  0.4605891 -2.580748      3.670523  2.519673       5.399291  -6.963297      5.004920  1.584531  0.7311000 1.125390  0.5604123 0.4591410      0.9211782 
1 1 1 17 4  10  o 1.375596  0.3846249 2.189308       1.236660  -2.981811      5.586071  2.455807       1.268126  1.323962  0.6459898 1.427230  0.4176630 -0.1032678     0.7692497 
1 1 1 17 4  11  o 1.407531  0.4264352 1.897164       1.276315  0.6501334      6.579319  1.945926       1.301030  1.532701  0.7364281 1.282363  0.4301879 0.2503380      0.8528704 
1 1 1 17 4  12  o 2.185557  0.7717910 8.489199       4.205423  8.489199       4.205423  0.000000       0.000000  2.185557  0.7717910 ?         ?         ?              ?         
1 1 1 17 4  13  o 1.541163  0.4222544 3.088829       1.610734  2.042368       4.665024  3.230472       1.716285  1.498746  0.6871202 1.583580  0.4909795 -0.8483410E-01 0.8445088 
1 1 1 17 4  14  o 1.025590  0.5153221 -8.556798      4.690337  -8.556798      4.690337  0.000000       0.000000  1.025590  0.5153221 ?         ?         ?              ?         
1 1 1 17 4  15  o 1.439087  0.4247531 1.654537       1.387753  5.453987       4.095101  1.161596       1.475032  1.772620  0.7256764 1.105554  0.4416498 0.6670669      0.8495061 
1 1 1 17 4  16  o 1.134279  0.3787972 0.5017955E-01  1.133525  2.263226       4.317904  -0.1136218     1.174726  1.462573  0.6669397 0.8059850 0.3593615 0.6565884      0.7575943 
1 1 1 17 4  17  o 0.8386325 0.2676622 0.4701188      0.2878480 -7.299234      4.291942  0.5052232      0.2884975 0.9905925 0.4970755 0.6866724 0.1987164 0.3039201      0.5353245 
1 1 1 17 4  18  o 1.405945  0.4488390 0.5466429      2.758257  6.562678       4.390299  -3.376467      3.545309  1.786058  0.7432002 1.025831  0.5034673 0.7602273      0.8976780 
1 1 1 17 4  19  o 1.301772  0.4266754 0.1185177      2.903598  -5.075719      4.381952  4.184389       3.876891  1.053186  0.5244437 1.550357  0.6731764 -0.4971712     0.8533509 
1 1 1 17 4  20  o 1.575689  0.4943934 4.807894       3.148979  3.263141       4.471464  6.327838       4.435412  1.451478  0.6681241 1.699900  0.7289099 -0.2484215     0.9887868 
1 1 1 17 4  21  o 1.881974  0.5260385 7.915456       3.201512  4.247192       4.564754  11.46674       4.491380  1.504953  0.6860611 2.258995  0.7976127 -0.7540414     1.052077  
1 1 1 17 4  22  o 1.654607  0.5106155 6.207036       3.190990  6.874662       4.569871  5.571781       4.457703  1.707108  0.7360441 1.602106  0.7079206 0.1050017      1.021231  
1 1 1 17 5  -16 o 2.459393  0.7888210 12.77156       4.395211  0.000000       0.000000  12.77156       4.395211  ?         ?         2.459393  0.7888210 ?              ?         
1 1 1 17 5  -15 o 1.556204  0.4638780 4.519421       2.508883  5.193636       3.337623  3.643540       3.804174  1.652168  0.6628106 1.460240  0.6491635 0.1919281      0.9277560 
1 1 1 17 5  -14 o 1.174521  0.3873829 0.4338097      2.237342  0.1667266E-03  3.320588  0.7943525      3.027801  1.158332  0.5469626 1.190710  0.5487203 -0.3237832E-01 0.7747658 
1 1 1 17 5  -13 o 1.409215  0.4089600 1.999703       2.272831  -3.134723      3.474399  5.840483       3.004993  1.007150  0.4951290 1.811281  0.6510302 -0.8041309     0.8179200 
1 1 1 17 5  -12 o 2.359871  0.4704201 9.066201       2.244789  10.57824       3.802269  8.257201       2.781219  2.387416  0.7292332 2.332326  0.5944738 0.5508995E-01  0.9408402 
1 1 1 17 5  -11 o 1.135019  0.3676705 0.3862059      1.844281  0.8928989      2.916587  0.4861235E-01  2.380672  1.205922  0.5492193 1.064116  0.4889626 0.1418061      0.7353410 
1 1 1 17 5  -10 o 1.207449  0.3852431 0.9463394      1.952028  1.381592       2.981364  0.6197429      2.582556  1.263660  0.5672930 1.151238  0.5213707 0.1124215      0.7704861 
1 1 1 17 5  -9  o 1.033870  0.5073835 -3.315938      3.599030  -3.315938      3.599030  0.000000       0.000000  1.033870  0.5073835 ?         ?         ?              ?         
1 1 1 17 5  -8  o 1.954678  0.7464558 7.610405       4.062212  7.610405       4.062212  0.000000       0.000000  1.954678  0.7464558 ?         ?         ?              ?         
1 1 1 17 5  -7  o 1.351923  0.5551851 2.278218       2.406298  0.000000       0.000000  2.278218       2.406298  ?         ?         1.351923  0.5551851 ?              ?         
1 1 1 17 5  -6  o 0.9245448 0.4431195 -1.779506      2.349523  -1.779506      2.349523  0.000000       0.000000  0.9245448 0.4431195 ?         ?         ?              ?         
1 1 1 17 5  -5  o 1.681168  0.6075245 4.292542       2.621005  4.292542       2.621005  0.000000       0.000000  1.681168  0.6075245 ?         ?         ?              ?         
1 1 1 17 5  -4  o 2.884943  0.5382763 11.11157       2.991553  11.11157       2.991553  0.000000       0.000000  2.884943  0.5382763 ?         ?         ?              ?         
1 1 1 17 5  -3  o 0.8511482 0.2906353 -2.165572      1.424158  -1.080450      2.280266  -2.859550      1.823556  0.9702504 0.4566526 0.7320460 0.3596443 0.2382044      0.5812706 
1 1 1 17 5  -2  o 1.443031  0.3941644 2.736449       1.594283  2.861535       2.532201  2.654302       2.052065  1.461806  0.5803423 1.424255  0.5335400 0.3755128E-01  0.7883287 
1 1 1 17 5  -1  o 1.929493  0.5362396 5.090075       2.143811  0.000000       0.000000  5.090075       2.143811  ?         ?         1.929493  0.5362396 ?              ?         
1 1 1 17 5  0   o 1.146941  0.3511533 0.8713683      1.491487  0.3133908      2.306051  1.272630       1.955575  1.110275  0.4986451 1.183606  0.4945581 -0.7333064E-01 0.7023067 
1 1 1 17 5  1   o 1.179307  0.4872007 1.314448       1.867276  0.000000       0.000000  1.314448       1.867276  ?         ?         1.179307  0.4872007 ?              ?         
1 1 1 17 5  2   o 1.311386  0.5137528 2.050406       1.960385  0.000000       0.000000  2.050406       1.960385  ?         ?         1.311386  0.5137528 ?              ?         
1 1 1 17 5  3   o 1.362707  0.6605571 -0.8065427     5.585095  0.000000       0.000000  -0.8065427     5.585095  ?         ?         1.362707  0.6605571 ?              ?         
1 1 1 17 5  4   o 2.225717  0.6252133 12.22726       4.171100  10.95835       5.799634  13.58685       6.003289  2.113940  0.8642927 2.337494  0.9036396 -0.2235548     1.250427  
1 1 1 17 5  5   o 1.104598  0.3712722 0.3185561E-01  1.515702  -3.424831      5.326648  0.3363994      1.581062  1.233660  0.6077536 0.9755353 0.4266236 0.2581246      0.7425444 
1 1 1 17 5  6   o 1.017652  0.3088980 -0.1468962E-01 1.250043  -1.856350      1.765389  1.837181       1.770276  0.7838766 0.3778524 1.251428  0.4887735 -0.4675516     0.6177961 
1 1 1 17 5  7   o 1.239990  0.3540668 1.739941       1.355923  1.957690       1.751094  1.413881       2.142792  1.269854  0.4888400 1.210125  0.5123366 0.5972910E-01  0.7081337 
1 1 1 17 5  8   o 1.462045  0.4306190 3.013252       1.925979  0.8731341      5.495138  3.312965       2.056424  1.395516  0.6711526 1.528574  0.5397083 -0.1330584     0.8612379 
1 1 1 17 5  9   o 1.395669  0.4720569 1.104612       3.774774  -0.9910827     5.513744  2.953333       5.178670  1.309820  0.6396858 1.481517  0.6943725 -0.1716969     0.9441139 
1 1 1 17 5  10  o 1.661205  0.5123950 3.870179       1.872009  0.000000       0.000000  3.870179       1.872009  ?         ?         1.661205  0.5123950 ?              ?         
1 1 1 17 5  11  o 1.523653  0.4921582 1.541138       1.838632  12.50275       6.461534  0.5753931      1.917917  1.995687  0.8678084 1.051618  0.4645293 0.9440690      0.9843165 
1 1 1 17 5  12  o 1.323900  0.4073753 2.041954       1.503032  0.9516423      5.905130  2.117484       1.554220  1.370560  0.6677245 1.277240  0.4668645 0.9332025E-01  0.8147506 
1 1 1 17 5  13  o ?         ?         -14.59739      5.473030  -14.59739      5.473030  0.000000       0.000000  ?         ?         ?         ?         ?              ?         
1 1 1 17 5  14  o 1.315391  0.4070233 1.915591       1.556393  3.354468       4.430826  1.713063       1.662322  1.441354  0.6640632 1.189428  0.4708415 0.2519257      0.8140465 
1 1 1 17 5  15  o 1.588028  0.7439958 6.344418       5.935168  6.344418       5.935168  0.000000       0.000000  1.588028  0.7439958 ?         ?         ?              ?         
1 1 1 17 5  16  o 1.313473  0.4430767 0.2418641      3.224416  5.199075       4.883182  -3.590462      4.293539  1.552302  0.7083980 1.074644  0.5323909 0.4776579      0.8861534 
1 1 1 18 0  -31 o 1.375787  0.7081165 0.3685600      4.887394  0.000000       0.000000  0.3685600      4.887394  1.375787  0.7081165 1.375787  0.7081165 0.000000       0.000000  
1 1 1 18 0  -30 o 0.8216175 0.5988407 -7.580656      5.784894  0.000000       0.000000  -7.580656      5.784894  0.8216175 0.5988407 0.8216175 0.5988407 0.000000       0.000000  
1 1 1 18 0  -29 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -28 o 2.253540  0.9191965 6.184408       5.070751  0.000000       0.000000  6.184408       5.070751  2.253540  0.9191965 2.253540  0.9191965 0.000000       0.000000  
1 1 1 18 0  -27 o 2.587901  1.026788  8.574940       6.049513  0.000000       0.000000  8.574940       6.049513  2.587901  1.026788  2.587901  1.026788  0.000000       0.000000  
1 1 1 18 0  -26 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -25 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -23 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -22 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -21 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -20 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -17 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  5   o 3.255421  1.000771  9.855791       4.779314  0.000000       0.000000  9.855791       4.779314  3.255421  1.000771  3.255421  1.000771  0.000000       0.000000  
1 1 1 18 0  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  8   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  9   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  10  o 3.099416  1.053931  9.457232       5.389595  9.457232       5.389595  0.000000       0.000000  3.099416  1.053931  3.099416  1.053931  0.000000       0.000000  
1 1 1 18 0  11  o 2.010861  0.9089670 3.133299       6.003747  3.133299       6.003747  0.000000       0.000000  2.010861  0.9089670 2.010861  0.9089670 0.000000       0.000000  
1 1 1 18 0  12  f 1.181436  0.6675637 -5.600142      5.647006  -5.600142      5.647006  0.000000       0.000000  1.181436  0.6675637 1.181436  0.6675637 0.000000       0.000000  
1 1 1 18 0  13  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 0  14  o 2.839771  0.6122953 7.327707       4.313784  -4.602560      6.243096  18.22777       5.967459  1.307384  0.7239547 4.372158  0.9876799 0.000000       0.000000  
1 1 1 18 0  15  o 2.755827  1.065806  8.309606       6.272610  8.309606       6.272610  0.000000       0.000000  2.755827  1.065806  2.755827  1.065806  0.000000       0.000000  
1 1 1 18 0  16  o 3.283411  0.7098046 12.01404       4.424000  5.253951       6.467140  17.95985       6.065153  2.258194  0.9810151 4.308628  1.026109  0.000000       0.000000  
1 1 1 18 0  17  o 1.809891  0.5847930 1.437966       3.852376  -4.809069      6.131266  5.512886       4.951910  1.267561  0.7080672 2.352221  0.9308985 0.000000       0.000000  
1 1 1 18 0  18  o 1.428191  0.5285519 -2.348142      4.103142  -6.256359      6.033659  1.014164       5.596416  1.172858  0.6730479 1.683524  0.8151535 0.000000       0.000000  
1 1 1 18 0  19  o 1.357747  0.5323901 -3.249744      4.092801  2.660686       5.908105  -8.703197      5.675112  1.880440  0.8750121 0.8350543 0.6067212 0.000000       0.000000  
1 1 1 18 0  20  o 1.588919  0.5656106 -0.1599839     4.215375  -2.550567      6.169274  1.933562       5.773290  1.398386  0.7514729 1.779453  0.8455472 0.000000       0.000000  
1 1 1 18 0  21  o 1.186244  0.4867042 -6.039814      4.110538  -13.91197      6.083749  0.5726118      5.575768  0.7624012 0.5613848 1.610088  0.7952177 0.000000       0.000000  
1 1 1 18 0  22  o 2.448185  0.6770605 4.752134       4.351735  13.96124       6.291317  -3.696144      6.025829  3.599243  1.149680  1.297127  0.7154573 0.000000       0.000000  
1 1 1 18 0  23  o 1.933591  0.6214085 2.595908       3.832176  6.511233       6.349107  0.3521035      4.806415  2.349981  0.9953258 1.517201  0.7442583 0.000000       0.000000  
1 1 1 18 0  24  o 2.261530  0.6324428 4.847726       4.020034  -4.435055      6.460755  10.71215       5.135194  1.287997  0.7223712 3.235062  1.038323  0.000000       0.000000  
1 1 1 18 0  25  o 2.182508  0.6551763 4.990959       4.100708  8.523318       5.573170  0.8209407      6.055343  2.735357  1.025483  1.629660  0.8157255 0.000000       0.000000  
1 1 1 18 0  26  o 1.647423  0.5798970 -0.2619316     4.338589  5.339839       6.306335  -5.295901      5.978190  2.121122  0.9451476 1.173724  0.6721742 0.000000       0.000000  
1 1 1 18 0  27  o 0.8734676 0.6156504 -7.440899      5.730092  0.000000       0.000000  -7.440899      5.730092  0.8734676 0.6156504 0.8734676 0.6156504 0.000000       0.000000  
1 1 1 18 0  28  o 1.147593  0.4333643 -0.3911277     1.475482  -0.3935409     1.522901  -0.3541766     5.959130  0.8553900 0.4192931 1.439796  0.7585590 0.000000       0.000000  
1 1 1 18 0  29  o 2.005169  0.6308200 3.601153       4.159654  -2.668702      5.717679  10.65064       6.062753  1.232269  0.6865532 2.778070  1.058480  0.000000       0.000000  
1 1 1 18 0  30  o 1.396441  0.4676569 0.6777418      1.275772  0.4780723      1.316099  3.786933       5.193456  1.010759  0.4408618 1.782122  0.8248956 0.000000       0.000000  
1 1 1 18 0  31  o 1.423064  0.4327708 7.624115       1.786607  1.556559       6.016686  8.210855       1.870997  1.517540  0.7830963 1.328589  0.3686766 0.000000       0.000000  
1 1 1 18 1  -28 o 1.344144  0.4566357 0.1342731      2.919014  -2.422472      3.379533  7.644827       5.792272  1.021545  0.4993035 1.666744  0.7646965 -0.6451989     0.9132715 
1 1 1 18 1  -27 o 1.691076  0.7701725 7.728520       5.735276  7.728520       5.735276  0.000000       0.000000  1.691076  0.7701725 ?         ?         ?              ?         
1 1 1 18 1  -26 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  -25 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  -23 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  -22 o 1.484925  0.6641021 2.370150       4.044766  2.370150       4.044766  0.000000       0.000000  1.484925  0.6641021 ?         ?         ?              ?         
1 1 1 18 1  -21 o 1.169899  0.5624326 -2.132008      3.850326  -2.132008      3.850326  0.000000       0.000000  1.169899  0.5624326 ?         ?         ?              ?         
1 1 1 18 1  -20 o 1.722901  0.7106302 4.578959       3.963825  4.578959       3.963825  0.000000       0.000000  1.722901  0.7106302 ?         ?         ?              ?         
1 1 1 18 1  -19 o 1.856830  0.7263287 5.628065       3.913769  5.628065       3.913769  0.000000       0.000000  1.856830  0.7263287 ?         ?         ?              ?         
1 1 1 18 1  -18 o 1.185970  0.5622048 -1.414436      3.573159  -1.414436      3.573159  0.000000       0.000000  1.185970  0.5622048 ?         ?         ?              ?         
1 1 1 18 1  -17 o 1.402952  0.6254612 1.432840       3.557519  1.432840       3.557519  0.000000       0.000000  1.402952  0.6254612 ?         ?         ?              ?         
1 1 1 18 1  -16 o 1.950873  0.7166368 6.063978       3.668576  6.063978       3.668576  0.000000       0.000000  1.950873  0.7166368 ?         ?         ?              ?         
1 1 1 18 1  -15 o 1.352519  0.6037783 1.043872       3.326978  1.043872       3.326978  0.000000       0.000000  1.352519  0.6037783 ?         ?         ?              ?         
1 1 1 18 1  -14 o 1.442474  0.6239564 1.927117       3.305460  1.927117       3.305460  0.000000       0.000000  1.442474  0.6239564 ?         ?         ?              ?         
1 1 1 18 1  -13 o 2.658656  0.6747312 10.14748       3.593788  10.14748       3.593788  0.000000       0.000000  2.658656  0.6747312 ?         ?         ?              ?         
1 1 1 18 1  -12 o 1.691648  0.6855411 3.918107       3.609787  3.918107       3.609787  0.000000       0.000000  1.691648  0.6855411 ?         ?         ?              ?         
1 1 1 18 1  -11 o 2.117472  0.7177038 6.903282       3.621644  6.903282       3.621644  0.000000       0.000000  2.117472  0.7177038 ?         ?         ?              ?         
1 1 1 18 1  -10 o 1.417601  0.6195520 1.526765       3.329637  1.526765       3.329637  0.000000       0.000000  1.417601  0.6195520 ?         ?         ?              ?         
1 1 1 18 1  -9  o 2.155234  0.6970447 6.895696       3.426560  6.895696       3.426560  0.000000       0.000000  2.155234  0.6970447 ?         ?         ?              ?         
1 1 1 18 1  -8  o 2.171654  0.6854592 6.874969       3.329050  6.874969       3.329050  0.000000       0.000000  2.171654  0.6854592 ?         ?         ?              ?         
1 1 1 18 1  -7  o 1.730955  0.6525997 4.043525       3.079807  4.043525       3.079807  0.000000       0.000000  1.730955  0.6525997 ?         ?         ?              ?         
1 1 1 18 1  -6  o 1.421526  0.6023832 1.789224       2.966492  1.789224       2.966492  0.000000       0.000000  1.421526  0.6023832 ?         ?         ?              ?         
1 1 1 18 1  -5  o 1.329650  0.5760797 1.122358       2.826766  1.122358       2.826766  0.000000       0.000000  1.329650  0.5760797 ?         ?         ?              ?         
1 1 1 18 1  -4  o 2.596480  0.6071489 8.890957       3.096555  8.890957       3.096555  0.000000       0.000000  2.596480  0.6071489 ?         ?         ?              ?         
1 1 1 18 1  -3  o 0.9920453 0.4470122 -0.3107916     1.870855  -0.3107916     1.870855  0.000000       0.000000  0.9920453 0.4470122 ?         ?         ?              ?         
1 1 1 18 1  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  4   o 1.711960  0.7511106 3.444482       4.936100  0.000000       0.000000  3.444482       4.936100  ?         ?         1.711960  0.7511106 ?              ?         
1 1 1 18 1  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  8   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 1  9   o 1.644963  0.7293742 2.914810       4.772023  2.914810       4.772023  0.000000       0.000000  1.644963  0.7293742 ?         ?         ?              ?         
1 1 1 18 1  10  o 1.749838  0.7458138 4.254454       4.593317  4.254454       4.593317  0.000000       0.000000  1.749838  0.7458138 ?         ?         ?              ?         
1 1 1 18 1  11  o 2.069252  0.7751540 7.109947       4.331426  7.109947       4.331426  0.000000       0.000000  2.069252  0.7751540 ?         ?         ?              ?         
1 1 1 18 1  12  o 1.685740  0.5500467 3.004476       4.324430  3.177612       5.997707  2.817016       6.240875  1.692117  0.7770017 1.679363  0.7787642 0.1275384E-01  1.100093  
1 1 1 18 1  13  o 1.617347  0.5299837 1.835047       4.076900  4.614108       6.039258  -0.4917817     5.526075  1.775929  0.8014125 1.458765  0.6937355 0.3171638      1.059967  
1 1 1 18 1  14  o 1.655363  0.5380059 1.875276       4.325464  6.850397       5.978175  -3.590873      6.266248  1.927464  0.8364249 1.383262  0.6769010 0.5442017      1.076012  
1 1 1 18 1  15  o 1.378133  0.6738448 -3.362703      6.172395  0.000000       0.000000  -3.362703      6.172395  ?         ?         1.378133  0.6738448 ?              ?         
1 1 1 18 1  16  o 1.689974  0.5531200 3.524764       4.415821  2.970418       6.111048  4.130491       6.387981  1.654118  0.7682953 1.725830  0.7959204 -0.7171249E-01 1.106240  
1 1 1 18 1  17  o 1.630296  0.5259477 -0.9085286E-01 4.372466  9.047079       5.999306  -10.44473      6.385993  2.075938  0.8667161 1.184653  0.5960597 0.8912854      1.051895  
1 1 1 18 1  18  o 1.810886  0.8020615 5.696836       5.755131  0.000000       0.000000  5.696836       5.755131  ?         ?         1.810886  0.8020615 ?              ?         
1 1 1 18 1  19  o 1.328523  0.4586698 -3.288428      4.034966  -5.573302      6.000150  -1.402102      5.451793  1.274270  0.6309439 1.382777  0.6658990 -0.1085070     0.9173395 
1 1 1 18 1  20  f 1.749976  0.5540626 3.819804       3.678460  1.137700       4.418849  9.873318       6.638578  1.436819  0.6624036 2.063134  0.8883484 -0.6263155     1.108125  
1 1 1 18 1  21  o 1.460478  0.4811247 1.118380       3.357010  0.1545381      4.352419  2.533808       5.274382  1.358169  0.6365646 1.562787  0.7216019 -0.2046177     0.9622493 
1 1 1 18 1  22  o 1.648039  0.5107723 3.365723       3.738743  -4.043307      6.206401  7.585763       4.684005  1.315820  0.6497044 1.980257  0.7883132 -0.6644369     1.021545  
1 1 1 18 1  23  f 1.375634  0.4478689 1.192385       2.831518  1.100875       3.802432  1.306294       4.242328  1.352560  0.6201915 1.398707  0.6463040 -0.4614747E-01 0.8957379 
1 1 1 18 1  24  o 1.692869  0.5043201 4.629337       3.051385  1.506117       4.142470  8.334230       4.511761  1.380486  0.6381542 2.005252  0.7810982 -0.6247660     1.008640  
1 1 1 18 1  25  o 1.416009  0.4598601 2.334892       2.972277  2.675611       4.241855  2.006243       4.166039  1.441277  0.6587063 1.390741  0.6418656 0.5053616E-01  0.9197203 
1 1 1 18 1  26  o 1.274217  0.4279861 -0.3686743     3.310857  3.144427       3.838522  -10.57676      6.543210  1.442629  0.6459412 1.105806  0.5616478 0.3368230      0.8559721 
1 1 1 18 1  27  o 1.322047  0.4368964 1.018453       3.013302  -2.731055      4.401320  4.326529       4.134125  1.123249  0.5531835 1.520844  0.6763889 -0.3975955     0.8737928 
1 1 1 18 1  28  o 2.423075  0.4128026 10.42642       2.016549  11.29909       2.279027  7.278996       4.328139  3.074014  0.3706923 1.772137  0.7377067 1.301876       0.8256053 
1 1 1 18 2  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 2  -23 o 1.245145  0.5767567 1.099605       3.409009  1.099605       3.409009  0.000000       0.000000  1.245145  0.5767567 ?         ?         ?              ?         
1 1 1 18 2  -22 o 1.036503  0.5024151 -1.960309      3.230257  -1.960309      3.230257  0.000000       0.000000  1.036503  0.5024151 ?         ?         ?              ?         
1 1 1 18 2  -21 o 1.217106  0.5674236 0.4334708      3.383275  0.4334708      3.383275  0.000000       0.000000  1.217106  0.5674236 ?         ?         ?              ?         
1 1 1 18 2  -20 o 1.864219  0.7012106 6.340770       3.551544  6.340770       3.551544  0.000000       0.000000  1.864219  0.7012106 ?         ?         ?              ?         
1 1 1 18 2  -19 o 1.291037  0.5948706 0.7678561      3.556831  0.7678561      3.556831  0.000000       0.000000  1.291037  0.5948706 ?         ?         ?              ?         
1 1 1 18 2  -18 o 1.342725  0.6009130 1.436348       3.317659  1.436348       3.317659  0.000000       0.000000  1.342725  0.6009130 ?         ?         ?              ?         
1 1 1 18 2  -17 f 1.221636  0.5716212 -0.3932867     3.484748  -0.3932867     3.484748  0.000000       0.000000  1.221636  0.5716212 ?         ?         ?              ?         
1 1 1 18 2  -16 o 1.087620  0.5171489 -1.583322      3.068449  -1.583322      3.068449  0.000000       0.000000  1.087620  0.5171489 ?         ?         ?              ?         
1 1 1 18 2  -15 o 1.520058  0.6442219 2.865970       3.393594  2.865970       3.393594  0.000000       0.000000  1.520058  0.6442219 ?         ?         ?              ?         
1 1 1 18 2  -14 o 1.021628  0.4916324 -2.422859      2.959184  -2.422859      2.959184  0.000000       0.000000  1.021628  0.4916324 ?         ?         ?              ?         
1 1 1 18 2  -13 o 1.321632  0.5828283 1.202299       3.006810  1.202299       3.006810  0.000000       0.000000  1.321632  0.5828283 ?         ?         ?              ?         
1 1 1 18 2  -12 o 1.111979  0.5175312 -0.7779325     2.795451  -0.7779325     2.795451  0.000000       0.000000  1.111979  0.5175312 ?         ?         ?              ?         
1 1 1 18 2  -11 o 1.023165  0.4827729 -1.412630      2.578092  -1.412630      2.578092  0.000000       0.000000  1.023165  0.4827729 ?         ?         ?              ?         
1 1 1 18 2  -10 o 1.413498  0.5768760 2.238171       2.577886  2.238171       2.577886  0.000000       0.000000  1.413498  0.5768760 ?         ?         ?              ?         
1 1 1 18 2  -9  o 1.854589  0.6007307 4.814458       2.544316  4.814458       2.544316  0.000000       0.000000  1.854589  0.6007307 ?         ?         ?              ?         
1 1 1 18 2  -8  o 4.105798  0.4070876 19.41613       3.342839  19.41613       3.342839  0.000000       0.000000  4.105798  0.4070876 ?         ?         ?              ?         
1 1 1 18 2  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 2  -6  o 1.290466  0.5297510 1.594858       2.189866  1.594858       2.189866  0.000000       0.000000  1.290466  0.5297510 ?         ?         ?              ?         
1 1 1 18 2  -5  o 2.271001  0.5441334 6.705915       2.439058  6.705915       2.439058  0.000000       0.000000  2.271001  0.5441334 ?         ?         ?              ?         
1 1 1 18 2  -4  o 2.642384  0.5161558 8.770617       2.629929  8.770617       2.629929  0.000000       0.000000  2.642384  0.5161558 ?         ?         ?              ?         
1 1 1 18 2  -3  o 1.383911  0.5836498 1.838393       2.763595  1.838393       2.763595  0.000000       0.000000  1.383911  0.5836498 ?         ?         ?              ?         
1 1 1 18 2  -2  o 1.322371  0.5589411 1.522057       2.543661  1.522057       2.543661  0.000000       0.000000  1.322371  0.5589411 ?         ?         ?              ?         
1 1 1 18 2  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 2  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 2  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 2  2   o 1.108874  0.5426223 -4.269122      4.026381  0.000000       0.000000  -4.269122      4.026381  ?         ?         1.108874  0.5426223 ?              ?         
1 1 1 18 2  3   o 1.827179  0.4283173 5.021996       1.800422  5.475897       1.896000  0.8574427      5.743047  2.121161  0.4601586 1.533197  0.7225488 0.5879643      0.8566346 
1 1 1 18 2  4   o 2.146761  0.4330125 7.409951       1.936069  7.882613       2.028574  2.579143       6.485235  2.638741  0.3843830 1.654781  0.7760471 0.9839600      0.8660250 
1 1 1 18 2  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 2  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 2  7   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 2  8   o 1.804657  0.7273477 5.129930       4.039546  5.129930       4.039546  0.000000       0.000000  1.804657  0.7273477 ?         ?         ?              ?         
1 1 1 18 2  9   o 1.313571  0.6186656 -0.6367959     4.198562  -0.6367959     4.198562  0.000000       0.000000  1.313571  0.6186656 ?         ?         ?              ?         
1 1 1 18 2  10  o 1.777857  0.7396240 5.019620       4.346779  5.019620       4.346779  0.000000       0.000000  1.777857  0.7396240 ?         ?         ?              ?         
1 1 1 18 2  11  o 2.123146  0.8280003 8.706064       5.074453  8.706064       5.074453  0.000000       0.000000  2.123146  0.8280003 ?         ?         ?              ?         
1 1 1 18 2  12  o 1.485634  0.6730700 1.824626       4.308809  1.824626       4.308809  0.000000       0.000000  1.485634  0.6730700 ?         ?         ?              ?         
1 1 1 18 2  13  o 1.416484  0.6533402 0.9139525      4.306368  0.9139525      4.306368  0.000000       0.000000  1.416484  0.6533402 ?         ?         ?              ?         
1 1 1 18 2  14  o 1.145257  0.3952350 -4.000519      2.965289  -1.459304      4.250544  -6.409868      4.138793  1.261722  0.6023555 1.028793  0.5118697 0.2329288      0.7904699 
1 1 1 18 2  15  o 1.502355  0.4745121 2.063187       2.952409  0.2052807      4.081079  4.103229       4.276443  1.340340  0.6243143 1.664371  0.7147576 -0.3240309     0.9490241 
1 1 1 18 2  16  o 1.474128  0.4700490 2.069210       2.941289  1.411716       4.422821  2.590568       3.938414  1.441442  0.6638660 1.506813  0.6656322 -0.6537104E-01 0.9400980 
1 1 1 18 2  17  o 1.684037  0.5064650 4.178274       3.118244  7.119857       4.465086  1.377843       4.356640  1.943937  0.7709888 1.424137  0.6569653 0.5198002      1.012930  
1 1 1 18 2  18  f 1.086463  0.3809266 -5.438573      3.144250  -4.158117      4.331099  -6.865403      4.571954  1.119517  0.5508435 1.053409  0.5263001 0.6610870E-01  0.7618532 
1 1 1 18 2  19  o 1.367409  0.4475114 0.9754535      2.818135  3.202257       4.475909  -0.4871004     3.627406  1.525002  0.6888925 1.209815  0.5713956 0.3151870      0.8950228 
1 1 1 18 2  20  o 1.970406  0.5173454 7.724701       2.932277  5.270310       4.540814  9.480289       3.840370  1.662650  0.7251641 2.278161  0.7380530 -0.6155111     1.034691  
1 1 1 18 2  21  o 1.443553  0.6615086 -2.622239      3.554129  -14.15868      6.261904  2.860399       4.316833  ?         ?         1.443553  0.6615086 ?              ?         
1 1 1 18 2  22  o 1.018539  0.3636849 -6.481160      3.147786  -10.35405      6.267822  -5.174875      3.640138  1.086674  0.5517007 0.9504031 0.4740182 0.1362714      0.7273698 
1 1 1 18 2  23  o 1.322184  0.4640923 -1.475627      4.605884  -6.211807      6.310713  3.923033       6.737632  1.166315  0.5875525 1.478054  0.7185462 -0.3117394     0.9281846 
1 1 1 18 2  24  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 3  -19 o 1.095094  0.3682079 -1.069830      2.218514  -3.257336      3.028981  1.461718       3.258479  0.9319623 0.4589643 1.258226  0.5758994 -0.3262641     0.7364159 
1 1 1 18 3  -18 o 0.9132770 0.4492913 -3.180802      2.877364  -3.180802      2.877364  0.000000       0.000000  0.9132770 0.4492913 ?         ?         ?              ?         
1 1 1 18 3  -17 o 1.378934  0.5987023 2.698434       3.066115  2.698434       3.066115  0.000000       0.000000  1.378934  0.5987023 ?         ?         ?              ?         
1 1 1 18 3  -16 o 1.627991  0.6437177 4.647941       3.103837  4.647941       3.103837  0.000000       0.000000  1.627991  0.6437177 ?         ?         ?              ?         
1 1 1 18 3  -15 o 1.635316  0.6382053 4.531037       3.016370  4.531037       3.016370  0.000000       0.000000  1.635316  0.6382053 ?         ?         ?              ?         
1 1 1 18 3  -14 o 1.037335  0.4885057 -0.7970157     2.616318  -0.7970157     2.616318  0.000000       0.000000  1.037335  0.4885057 ?         ?         ?              ?         
1 1 1 18 3  -13 o 1.068381  0.3556734 -0.7815100     1.935850  -1.032873      2.563329  -0.4478438     2.953316  1.016453  0.4801503 1.120310  0.5248523 -0.1038570     0.7113469 
1 1 1 18 3  -12 o 1.995439  0.6766360 6.649644       3.219047  0.000000       0.000000  6.649644       3.219047  ?         ?         1.995439  0.6766360 ?              ?         
1 1 1 18 3  -11 o 1.066386  0.4890278 -0.1973280     2.365091  -0.1973280     2.365091  0.000000       0.000000  1.066386  0.4890278 ?         ?         ?              ?         
1 1 1 18 3  -10 o ?         ?         -8.263574      2.000143  -8.263574      2.000143  0.000000       0.000000  ?         ?         ?         ?         ?              ?         
1 1 1 18 3  -9  o 1.835161  0.6031297 4.930353       2.560826  4.930353       2.560826  0.000000       0.000000  1.835161  0.6031297 ?         ?         ?              ?         
1 1 1 18 3  -8  o 3.249434  0.4542690 12.81197       2.952234  12.81197       2.952234  0.000000       0.000000  3.249434  0.4542690 ?         ?         ?              ?         
1 1 1 18 3  -7  o 1.478239  0.5591507 2.853398       2.265657  2.853398       2.265657  0.000000       0.000000  1.478239  0.5591507 ?         ?         ?              ?         
1 1 1 18 3  -6  o 1.333781  0.5615225 1.797274       2.550790  1.797274       2.550790  0.000000       0.000000  1.333781  0.5615225 ?         ?         ?              ?         
1 1 1 18 3  -5  o 1.245219  0.5440328 1.047850       2.565486  1.047850       2.565486  0.000000       0.000000  1.245219  0.5440328 ?         ?         ?              ?         
1 1 1 18 3  -4  f 3.246073  0.3279367 12.27048       2.085737  16.02337       3.353481  9.902833       2.663616  3.638237  0.4608662 2.853910  0.4666608 0.7843275      0.6558735 
1 1 1 18 3  -3  o 1.766015  0.3547134 3.329163       1.623455  7.862451       2.503121  0.3771928E-01  2.132890  2.467175  0.5234935 1.064856  0.4787912 1.402319       0.7094269 
1 1 1 18 3  -2  o 1.258812  0.3461688 1.406829       1.398415  -0.4674892     2.065741  2.992381       1.899960  0.9975550 0.4573046 1.520068  0.5198113 -0.5225134     0.6923376 
1 1 1 18 3  -1  o 1.160154  0.3418227 1.070543       1.331838  0.5204421      1.990509  1.516436       1.792085  1.098310  0.4795444 1.221998  0.4872454 -0.1236881     0.6836453 
1 1 1 18 3  0   o 2.151700  0.5113812 5.965205       2.168262  0.000000       0.000000  5.965205       2.168262  ?         ?         2.151700  0.5113812 ?              ?         
1 1 1 18 3  1   f 1.241237  0.4884204 1.629370       1.778827  0.000000       0.000000  1.629370       1.778827  ?         ?         1.241237  0.4884204 ?              ?         
1 1 1 18 3  2   o 1.316675  0.5041959 1.999561       1.856521  0.000000       0.000000  1.999561       1.856521  ?         ?         1.316675  0.5041959 ?              ?         
1 1 1 18 3  3   o 1.306926  0.3649854 1.896914       1.382467  1.663700       2.351784  2.020052       1.708903  1.302256  0.5430891 1.311595  0.4877619 -0.9339094E-02 0.7299709 
1 1 1 18 3  4   o 1.737435  0.3757852 4.055670       1.419701  3.808151       2.315376  4.204796       1.797187  1.660663  0.5735681 1.814207  0.4856725 -0.1535445     0.7515705 
1 1 1 18 3  5   o 0.9093125 0.2861923 -0.5339817E-01 1.043441  0.5844417E-01  1.559066  -0.1441417     1.404330  0.9436782 0.4177364 0.8749468 0.3913060 0.6873137E-01  0.5723845 
1 1 1 18 3  6   o 1.168386  0.4525884 1.423369       1.508274  0.000000       0.000000  1.423369       1.508274  ?         ?         1.168386  0.4525884 ?              ?         
1 1 1 18 3  7   o 2.013878  0.8798143 9.920653       6.708946  9.920653       6.708946  0.000000       0.000000  2.013878  0.8798143 ?         ?         ?              ?         
1 1 1 18 3  8   o 1.111438  0.5582232 -8.717671      5.474511  -8.717671      5.474511  0.000000       0.000000  1.111438  0.5582232 ?         ?         ?              ?         
1 1 1 18 3  9   o 1.176037  0.5663810 -2.022579      3.945715  -2.022579      3.945715  0.000000       0.000000  1.176037  0.5663810 ?         ?         ?              ?         
1 1 1 18 3  10  o 1.312912  0.6213888 -0.1716341     4.330944  -0.1716341     4.330944  0.000000       0.000000  1.312912  0.6213888 ?         ?         ?              ?         
1 1 1 18 3  11  o 1.609681  0.7179969 4.092783       4.694587  4.092783       4.694587  0.000000       0.000000  1.609681  0.7179969 ?         ?         ?              ?         
1 1 1 18 3  12  o 1.670484  0.5303803 5.189065       3.787739  6.836365       5.048082  3.066812       5.729789  1.803929  0.7756830 1.537038  0.7235531 0.2668918      1.060761  
1 1 1 18 3  13  o 1.445318  0.6888193 1.751349       5.508587  0.000000       0.000000  1.751349       5.508587  ?         ?         1.445318  0.6888193 ?              ?         
1 1 1 18 3  14  o 1.083695  0.3841866 -6.178802      3.339299  -7.829240      4.284361  -3.624418      5.330027  0.9646744 0.4857364 1.202715  0.5953634 -0.2380410     0.7683733 
1 1 1 18 3  15  o 1.682225  0.7386096 6.090259       4.780935  6.090259       4.780935  0.000000       0.000000  1.682225  0.7386096 ?         ?         ?              ?         
1 1 1 18 3  16  o 1.287051  0.4446054 -0.3609731     3.556362  -0.6599693     6.600926  -0.2386877     4.221427  1.342054  0.6640196 1.232048  0.5914168 0.1100054      0.8892108 
1 1 1 18 3  17  o 1.391897  0.4527902 2.594743       2.919960  1.684880       4.558514  3.227819       3.802447  1.347127  0.6375602 1.436668  0.6431119 -0.8954120E-01 0.9055804 
1 1 1 18 3  18  o 1.438969  0.4557861 2.714117       3.247601  -6.287812      6.111114  6.256907       3.833763  1.148844  0.5786796 1.729093  0.7043394 -0.5802490     0.9115723 
1 1 1 18 3  19  o 1.197859  0.4104483 -1.033010      3.177796  -7.282891      6.033222  1.366625       3.738402  1.117610  0.5644290 1.278108  0.5960630 -0.1604975     0.8208966 
1 1 1 18 4  -11 o 1.182076  0.3811052 0.5783765      1.903960  2.757247       3.187411  -0.6303647     2.374045  1.374799  0.6033694 0.9893528 0.4657359 0.3854460      0.7622103 
1 1 1 18 4  -10 o 1.275983  0.4063544 1.697815       2.077195  2.378307       3.633450  1.367436       2.531708  1.351391  0.6145189 1.200575  0.5318478 0.1508169      0.8127088 
1 1 1 18 4  -9  o 1.466312  0.5926496 3.431432       2.690105  0.000000       0.000000  3.431432       2.690105  ?         ?         1.466312  0.5926496 ?              ?         
1 1 1 18 4  -8  o 1.710598  0.4372314 5.279199       2.104270  3.279370       3.618772  6.300843       2.586512  1.435329  0.6358503 1.985868  0.6003163 -0.5505388     0.8744628 
1 1 1 18 4  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 18 4  -6  f 1.711488  0.6385525 5.135666       2.933530  5.135666       2.933530  0.000000       0.000000  1.711488  0.6385525 ?         ?         ?              ?         
1 1 1 18 4  -5  o 1.595158  0.6326145 4.383779       3.005964  4.383779       3.005964  0.000000       0.000000  1.595158  0.6326145 ?         ?         ?              ?         
1 1 1 18 4  -4  f 1.411814  0.5919167 2.927636       2.815407  2.927636       2.815407  0.000000       0.000000  1.411814  0.5919167 ?         ?         ?              ?         
1 1 1 18 4  -3  o 1.406602  0.4127568 2.870733       1.907135  2.909158       2.735652  2.834401       2.660125  1.411569  0.5869579 1.401636  0.5804767 0.9933233E-02  0.8255137 
1 1 1 18 4  -2  o 1.458284  0.4173530 3.188327       1.923758  2.278218       2.752020  4.058034       2.690243  1.335078  0.5733635 1.581489  0.6066206 -0.2464118     0.8347061 
1 1 1 18 4  -1  o 2.873168  0.3458771 10.86045       1.935678  12.10474       2.794963  9.713542       2.683371  3.085198  0.4529634 2.661137  0.5228270 0.4240606      0.6917542 
1 1 1 18 4  0   o 1.171531  0.5828805 -4.116835      5.366069  0.000000       0.000000  -4.116835      5.366069  ?         ?         1.171531  0.5828805 ?              ?         
1 1 1 18 4  1   o 1.181563  0.5066954 1.358639       2.143637  0.000000       0.000000  1.358639       2.143637  ?         ?         1.181563  0.5066954 ?              ?         
1 1 1 18 4  2   o 1.097640  0.4868458 0.7186745      2.127736  0.000000       0.000000  0.7186745      2.127736  ?         ?         1.097640  0.4868458 ?              ?         
1 1 1 18 4  3   o 0.7285300 0.3509736 -1.588044      1.518036  0.000000       0.000000  -1.588044      1.518036  ?         ?         0.7285300 0.3509736 ?              ?         
1 1 1 18 4  4   o 1.063110  0.4511923 0.9438884      1.668331  0.000000       0.000000  0.9438884      1.668331  ?         ?         1.063110  0.4511923 ?              ?         
1 1 1 18 4  5   o 1.093021  0.4572494 1.132215       1.674456  0.000000       0.000000  1.132215       1.674456  ?         ?         1.093021  0.4572494 ?              ?         
1 1 1 18 4  6   o 1.299677  0.4288884 1.166559       1.620884  5.229209       5.820069  0.8249574      1.687653  1.554358  0.7309388 1.044995  0.4488980 0.5093631      0.8577768 
1 1 1 18 4  7   f 1.383751  0.4129133 2.542351       1.536774  1.025299       6.401838  2.635117       1.583063  1.376850  0.6759056 1.390652  0.4744903 -0.1380181E-01 0.8258265 
1 1 1 18 4  8   o 1.166821  0.3808242 1.006870       1.395114  -1.264162      5.773715  1.147689       1.437717  1.270787  0.6273148 1.062855  0.4319541 0.2079325      0.7616484 
1 1 1 18 4  9   o 1.371272  0.4312505 2.056557       1.534482  5.207304       5.906848  1.828539       1.589037  1.534528  0.7261024 1.208017  0.4654927 0.3265114      0.8625010 
1 1 1 18 4  10  o 1.080153  0.3359579 1.062394       0.9665323 -6.868811      5.775769  1.290895       0.9803565 1.109254  0.5592228 1.051052  0.3724791 0.5820131E-01  0.6719157 
1 1 1 18 4  11  o 1.158839  0.3452923 1.494831       1.202867  -3.050735      4.427261  1.857121       1.249883  1.107634  0.5472518 1.210043  0.4212157 -0.1024090     0.6905847 
1 1 1 19 0  -25 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -24 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -23 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -22 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -21 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -20 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -19 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -18 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -17 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -16 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  6   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  7   o 3.789638  1.226910  16.10768       7.178977  0.000000       0.000000  16.10768       7.178977  3.789638  1.226910  3.789638  1.226910  0.000000       0.000000  
1 1 1 19 0  8   o 2.038013  0.9712202 4.153792       7.666954  0.000000       0.000000  4.153792       7.666954  2.038013  0.9712202 2.038013  0.9712202 0.000000       0.000000  
1 1 1 19 0  9   o 2.405862  0.9388688 6.027384       4.933488  0.000000       0.000000  6.027384       4.933488  2.405862  0.9388688 2.405862  0.9388688 0.000000       0.000000  
1 1 1 19 0  10  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  11  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  12  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  13  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  14  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  15  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 0  16  o 2.222451  0.9756451 5.901233       6.524823  5.901233       6.524823  0.000000       0.000000  2.222451  0.9756451 2.222451  0.9756451 0.000000       0.000000  
1 1 1 19 0  17  o 1.926561  0.9063048 3.661226       6.490302  3.661226       6.490302  0.000000       0.000000  1.926561  0.9063048 1.926561  0.9063048 0.000000       0.000000  
1 1 1 19 0  18  o 2.092650  0.6647187 4.778905       4.484351  7.880545       6.611580  2.136420       6.102613  2.446537  1.025340  1.738763  0.8462165 0.000000       0.000000  
1 1 1 19 0  19  o 1.713922  0.5891711 0.9211744      4.065569  6.012016       6.416558  -2.493366      5.255009  2.170653  0.9602175 1.257191  0.6829879 0.000000       0.000000  
1 1 1 19 0  20  o 1.892832  0.6165795 3.979348       4.106810  1.916821       6.477847  5.365446       5.310406  1.668863  0.8390914 2.116802  0.9036632 0.000000       0.000000  
1 1 1 19 0  21  o 1.693988  0.5958816 2.531490       4.496316  3.466475       6.513269  1.680251       6.214733  1.779189  0.8697731 1.608787  0.8147357 0.000000       0.000000  
1 1 1 19 0  22  o 1.211971  0.4879017 -3.716217      4.351193  -2.705909      6.393008  -4.588144      5.939070  1.278631  0.7176928 1.145311  0.6611423 0.000000       0.000000  
1 1 1 19 0  23  o 1.432354  0.5334800 -0.2573857     4.156266  -3.105336      5.671895  3.045349       6.107997  1.187627  0.6702803 1.677081  0.8301374 0.000000       0.000000  
1 1 1 19 0  24  o 1.624491  0.5721347 2.381959       4.017253  4.541728       6.589096  1.104182       5.068155  1.789634  0.8748520 1.459349  0.7375542 0.000000       0.000000  
1 1 1 19 0  25  o 2.796746  1.033669  10.53989       5.563874  0.000000       0.000000  10.53989       5.563874  2.796746  1.033669  2.796746  1.033669  0.000000       0.000000  
1 1 1 19 1  -20 o 1.440549  0.6505463 3.425207       3.988002  3.425207       3.988002  0.000000       0.000000  1.440549  0.6505463 ?         ?         ?              ?         
1 1 1 19 1  -19 o 1.241481  0.5870576 0.5973548      3.849890  0.5973548      3.849890  0.000000       0.000000  1.241481  0.5870576 ?         ?         ?              ?         
1 1 1 19 1  -18 o 1.268234  0.5929257 0.9880950      3.735801  0.9880950      3.735801  0.000000       0.000000  1.268234  0.5929257 ?         ?         ?              ?         
1 1 1 19 1  -17 o 2.157171  0.7496725 9.253392       3.958381  9.253392       3.958381  0.000000       0.000000  2.157171  0.7496725 ?         ?         ?              ?         
1 1 1 19 1  -16 f 1.557798  0.6663023 4.037507       3.689516  4.037507       3.689516  0.000000       0.000000  1.557798  0.6663023 ?         ?         ?              ?         
1 1 1 19 1  -15 f 1.614665  0.6723669 4.360438       3.597016  4.360438       3.597016  0.000000       0.000000  1.614665  0.6723669 ?         ?         ?              ?         
1 1 1 19 1  -14 o 1.512096  0.6445649 3.248261       3.431610  3.248261       3.431610  0.000000       0.000000  1.512096  0.6445649 ?         ?         ?              ?         
1 1 1 19 1  -13 o 1.748817  0.7012764 5.192960       3.734469  5.192960       3.734469  0.000000       0.000000  1.748817  0.7012764 ?         ?         ?              ?         
1 1 1 19 1  -12 o 1.448352  0.6367861 2.322977       3.564220  2.322977       3.564220  0.000000       0.000000  1.448352  0.6367861 ?         ?         ?              ?         
1 1 1 19 1  -11 o 1.587911  0.6682293 3.600777       3.609900  3.600777       3.609900  0.000000       0.000000  1.587911  0.6682293 ?         ?         ?              ?         
1 1 1 19 1  -10 o 1.278344  0.5851701 0.4649661      3.365479  0.4649661      3.365479  0.000000       0.000000  1.278344  0.5851701 ?         ?         ?              ?         
1 1 1 19 1  -9  o 2.869491  0.6665847 12.06910       3.752425  12.06910       3.752425  0.000000       0.000000  2.869491  0.6665847 ?         ?         ?              ?         
1 1 1 19 1  -8  o 3.071680  0.6247633 13.15391       3.707473  13.15391       3.707473  0.000000       0.000000  3.071680  0.6247633 ?         ?         ?              ?         
1 1 1 19 1  -7  o 1.575220  0.6333116 3.367139       3.054357  3.367139       3.054357  0.000000       0.000000  1.575220  0.6333116 ?         ?         ?              ?         
1 1 1 19 1  -6  o 1.781117  0.6699563 4.831224       3.242010  4.831224       3.242010  0.000000       0.000000  1.781117  0.6699563 ?         ?         ?              ?         
1 1 1 19 1  -5  o 3.573747  0.5097250 15.95140       3.643257  15.95140       3.643257  0.000000       0.000000  3.573747  0.5097250 ?         ?         ?              ?         
1 1 1 19 1  -4  o 1.751579  0.6452121 4.513856       2.976677  4.513856       2.976677  0.000000       0.000000  1.751579  0.6452121 ?         ?         ?              ?         
1 1 1 19 1  -3  f 2.061356  0.6554778 6.356977       3.039866  6.356977       3.039866  0.000000       0.000000  2.061356  0.6554778 ?         ?         ?              ?         
1 1 1 19 1  -2  o 1.934174  0.5531705 5.026583       2.247618  5.026583       2.247618  0.000000       0.000000  1.934174  0.5531705 ?         ?         ?              ?         
1 1 1 19 1  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 1  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 1  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 1  5   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 1  6   o 1.660640  0.7176652 3.985968       4.364794  3.985968       4.364794  0.000000       0.000000  1.660640  0.7176652 ?         ?         ?              ?         
1 1 1 19 1  7   f 1.790313  0.8308146 5.969430       7.121770  0.000000       0.000000  5.969430       7.121770  ?         ?         1.790313  0.8308146 ?              ?         
1 1 1 19 1  8   o 1.445204  0.6702402 1.154368       4.624235  0.000000       0.000000  1.154368       4.624235  ?         ?         1.445204  0.6702402 ?              ?         
1 1 1 19 1  9   o 2.475554  0.9220140 13.89812       6.110828  0.000000       0.000000  13.89812       6.110828  ?         ?         2.475554  0.9220140 ?              ?         
1 1 1 19 1  10  o 1.649459  0.5392616 3.379224       4.337383  -0.6068017     6.295328  6.981287       5.984446  1.448873  0.7020755 1.850046  0.8187197 -0.4011735     1.078523  
1 1 1 19 1  11  o 2.282326  0.5925954 10.38586       3.988411  17.00986       5.854170  4.647918       5.448575  2.880228  0.9089653 1.684425  0.7605652 1.195804       1.185191  
1 1 1 19 1  12  o 1.289522  0.4497386 -3.851943      4.149831  -3.075619      6.038014  -4.546930      5.712961  1.327100  0.6524812 1.251944  0.6191344 0.7515609E-01  0.8994772 
1 1 1 19 1  13  o 1.760848  0.5489699 5.949958       3.681629  6.682500       6.433051  5.593176       4.489546  1.768573  0.8093771 1.753123  0.7418764 0.1544952E-01  1.097940  
1 1 1 19 1  14  o 1.076941  0.3754968 -4.494854      2.931229  -7.052118      4.340016  -2.349884      3.974789  1.008878  0.5053383 1.145004  0.5555400 -0.1361262     0.7509936 
1 1 1 19 1  15  o 1.696990  0.5286343 5.812650       3.536099  4.756730       6.462042  6.263980       4.224755  1.606632  0.7599864 1.787348  0.7350087 -0.1807165     1.057269  
1 1 1 19 1  16  o 1.242337  0.4305904 -1.977048      3.591397  -4.784454      6.301972  -0.6267604     4.370560  1.237978  0.6184226 1.246696  0.5993211 -0.8717656E-02 0.8611808 
1 1 1 19 1  17  o 1.116003  0.3989371 -6.792041      3.514309  -1.126744      6.102990  -9.602460      4.298498  1.318735  0.6498343 0.9132698 0.4629455 0.4054657      0.7978742 
1 1 1 19 1  18  o 1.636928  0.5294768 3.868633       3.704072  13.64699       6.402579  -1.050561      4.541182  2.060195  0.8793721 1.213661  0.5899894 0.8465339      1.058954  
1 1 1 19 1  19  o 1.745822  0.5532527 7.369312       3.763486  13.03811       6.503657  4.515374       4.614602  1.967461  0.8627133 1.524183  0.6928779 0.4432786      1.106505  
1 1 1 19 1  20  o 1.496719  0.5096665 1.895685       4.640008  -7.161214      6.397552  11.94734       6.739736  1.146429  0.5792501 1.847010  0.8387545 -0.7005805     1.019333  
1 1 1 19 2  -14 o 1.148299  0.5430115 -0.5478188E-01 3.294315  -0.5478188E-01 3.294315  0.000000       0.000000  1.148299  0.5430115 ?         ?         ?              ?         
1 1 1 19 2  -13 o 1.493991  0.6327550 3.829772       3.270396  3.829772       3.270396  0.000000       0.000000  1.493991  0.6327550 ?         ?         ?              ?         
1 1 1 19 2  -12 o 1.257462  0.5737127 1.408073       3.200493  1.408073       3.200493  0.000000       0.000000  1.257462  0.5737127 ?         ?         ?              ?         
1 1 1 19 2  -11 o 1.289185  0.5723540 1.851423       2.947666  1.851423       2.947666  0.000000       0.000000  1.289185  0.5723540 ?         ?         ?              ?         
1 1 1 19 2  -10 o 0.8016330 0.3976135 -3.875149      2.421734  -3.875149      2.421734  0.000000       0.000000  0.8016330 0.3976135 ?         ?         ?              ?         
1 1 1 19 2  -9  o 1.304605  0.5565161 2.062249       2.561440  2.062249       2.561440  0.000000       0.000000  1.304605  0.5565161 ?         ?         ?              ?         
1 1 1 19 2  -8  o 1.333717  0.5614137 2.255353       2.549200  2.255353       2.549200  0.000000       0.000000  1.333717  0.5614137 ?         ?         ?              ?         
1 1 1 19 2  -7  o 1.065217  0.4830582 0.2161318      2.225557  0.2161318      2.225557  0.000000       0.000000  1.065217  0.4830582 ?         ?         ?              ?         
1 1 1 19 2  -6  o 1.209348  0.5204690 1.366777       2.276502  1.366777       2.276502  0.000000       0.000000  1.209348  0.5204690 ?         ?         ?              ?         
1 1 1 19 2  -5  o 1.605693  0.5733910 3.831985       2.327410  3.831985       2.327410  0.000000       0.000000  1.605693  0.5733910 ?         ?         ?              ?         
1 1 1 19 2  -4  o 1.755285  0.5877348 4.652254       2.428431  4.652254       2.428431  0.000000       0.000000  1.755285  0.5877348 ?         ?         ?              ?         
1 1 1 19 2  -3  o 1.821616  0.5778936 4.913881       2.363899  4.913881       2.363899  0.000000       0.000000  1.821616  0.5778936 ?         ?         ?              ?         
1 1 1 19 2  -2  o 1.544663  0.6150553 3.583383       2.851959  3.583383       2.851959  0.000000       0.000000  1.544663  0.6150553 ?         ?         ?              ?         
1 1 1 19 2  -1  o 1.805039  0.6240396 5.132012       2.741111  5.132012       2.741111  0.000000       0.000000  1.805039  0.6240396 ?         ?         ?              ?         
1 1 1 19 2  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 2  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 2  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 2  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 19 2  4   o 1.290803  0.4981697 2.058043       1.822172  2.058043       1.822172  0.000000       0.000000  1.290803  0.4981697 ?         ?         ?              ?         
1 1 1 19 2  5   o 1.109532  0.4563100 1.167537       1.628480  1.167537       1.628480  0.000000       0.000000  1.109532  0.4563100 ?         ?         ?              ?         
1 1 1 19 2  6   o 0.9849423 0.4992137 -10.38895      4.987839  0.000000       0.000000  -10.38895      4.987839  ?         ?         0.9849423 0.4992137 ?              ?         
1 1 1 19 2  7   o 1.633986  0.7362583 5.387527       5.075095  0.000000       0.000000  5.387527       5.075095  ?         ?         1.633986  0.7362583 ?              ?         
1 1 1 19 2  8   f 1.471897  0.7034925 2.879333       5.832058  0.000000       0.000000  2.879333       5.832058  ?         ?         1.471897  0.7034925 ?              ?         
1 1 1 19 2  9   o 1.347568  0.4650674 -0.5141779     4.192855  -5.212261      6.140580  3.589451       5.738959  1.199443  0.6008347 1.495693  0.7100341 -0.2962507     0.9301348 
1 1 1 19 2  10  o 1.312053  0.6169524 1.238718       4.145192  1.238718       4.145192  0.000000       0.000000  1.312053  0.6169524 ?         ?         ?              ?         
1 1 1 19 2  11  o 1.199154  0.4196763 -2.896583      3.769912  -1.187533      5.024630  -5.097774      5.702372  1.239145  0.6063269 1.159163  0.5804142 0.7998204E-01  0.8393527 
1 1 1 19 2  12  o 1.341898  0.4578507 0.9172196      3.788638  3.212644       4.952385  -2.321760      5.882840  1.439457  0.6760545 1.244339  0.6176240 0.1951189      0.9157014 
1 1 1 19 2  13  o 1.364858  0.4632943 1.503759       3.413315  -0.9116969E-01 4.189358  4.653260       5.887052  1.222395  0.5874156 1.507321  0.7165956 -0.2849261     0.9265885 
1 1 1 19 2  14  o 1.768090  0.5496448 7.541315       3.551566  4.941023       4.355372  12.70194       6.135717  1.554384  0.6925802 1.981795  0.8536806 -0.4274108     1.099290  
1 1 1 20 0  -15 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -14 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -13 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -12 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -11 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -10 x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -9  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -8  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -7  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -6  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -5  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -4  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -3  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -2  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  -1  x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  4   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 0  5   o 1.129780  0.6238208 -3.002231      4.595898  0.000000       0.000000  -3.002231      4.595898  1.129780  0.6238208 1.129780  0.6238208 0.000000       0.000000  
1 1 1 20 0  6   o 1.677870  0.8384431 2.171354       6.370754  0.000000       0.000000  2.171354       6.370754  1.677870  0.8384431 1.677870  0.8384431 0.000000       0.000000  
1 1 1 20 0  7   o 2.665435  1.085609  10.76316       7.055465  0.000000       0.000000  10.76316       7.055465  2.665435  1.085609  2.665435  1.085609  0.000000       0.000000  
1 1 1 20 0  8   o 1.517581  0.8278334 -0.1231261     7.811723  0.000000       0.000000  -0.1231261     7.811723  1.517581  0.8278334 1.517581  0.8278334 0.000000       0.000000  
1 1 1 20 0  9   o 1.917944  0.9082772 4.994485       6.612436  0.000000       0.000000  4.994485       6.612436  1.917944  0.9082772 1.917944  0.9082772 0.000000       0.000000  
1 1 1 20 0  10  o 1.843745  0.8336674 3.911748       5.053229  0.000000       0.000000  3.911748       5.053229  1.843745  0.8336674 1.843745  0.8336674 0.000000       0.000000  
1 1 1 20 0  11  o 2.159217  0.9549845 7.123961       6.344513  0.000000       0.000000  7.123961       6.344513  2.159217  0.9549845 2.159217  0.9549845 0.000000       0.000000  
1 1 1 20 0  12  o 1.281383  0.5052805 -2.448467      4.426120  -5.027707      6.426672  -0.1211958     6.104691  1.152389  0.6734141 1.410377  0.7534899 0.000000       0.000000  
1 1 1 20 0  13  o 1.621351  0.5827428 2.423841       4.530117  4.147549       6.572925  0.8642417      6.252206  1.763203  0.8674344 1.479499  0.7784050 0.000000       0.000000  
1 1 1 20 0  14  o 1.571945  0.8044038 2.100041       6.217165  0.000000       0.000000  2.100041       6.217165  1.571945  0.8044038 1.571945  0.8044038 0.000000       0.000000  
1 1 1 20 0  15  o 1.965816  0.9113658 6.073165       6.360317  0.000000       0.000000  6.073165       6.360317  1.965816  0.9113658 1.965816  0.9113658 0.000000       0.000000  
1 1 1 20 1  -7  o 1.459681  0.6288798 3.581524       3.330869  3.581524       3.330869  0.000000       0.000000  1.459681  0.6288798 ?         ?         ?              ?         
1 1 1 20 1  -6  o 1.327917  0.5922164 2.280895       3.192393  2.280895       3.192393  0.000000       0.000000  1.327917  0.5922164 ?         ?         ?              ?         
1 1 1 20 1  -5  o 1.772013  0.6702613 5.992404       3.255519  5.992404       3.255519  0.000000       0.000000  1.772013  0.6702613 ?         ?         ?              ?         
1 1 1 20 1  -4  o 1.502412  0.6216831 3.848754       3.047462  3.848754       3.047462  0.000000       0.000000  1.502412  0.6216831 ?         ?         ?              ?         
1 1 1 20 1  -3  o 1.112796  0.5196112 0.7816159E-01  2.854909  0.7816159E-01  2.854909  0.000000       0.000000  1.112796  0.5196112 ?         ?         ?              ?         
1 1 1 20 1  -2  o 1.358225  0.5845412 2.620569       2.871491  2.620569       2.871491  0.000000       0.000000  1.358225  0.5845412 ?         ?         ?              ?         
1 1 1 20 1  -1  f 1.392943  0.5335089 2.819278       2.078927  2.819278       2.078927  0.000000       0.000000  1.392943  0.5335089 ?         ?         ?              ?         
1 1 1 20 1  0   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 1  1   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 1  2   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 1  3   x ?         ?         ?              ?         ?              ?         ?              ?         ?         ?         ?         ?         ?              ?         
1 1 1 20 1  4   o 2.035664  0.5042259 5.229620       2.013719  3.259459       2.197800  15.53474       5.026479  1.463979  0.5514269 2.607349  0.8443360 -1.143370      1.008452  
1 1 1 20 1  5   o 0.9349712 0.3410575 -1.229841      1.187178  -1.086274      1.206896  -5.516107      6.594506  0.6766352 0.3224596 1.193307  0.6010829 -0.5166721     0.6821150 
1 1 1 20 1  6   o 1.565255  0.5273818 3.645409       3.908944  -0.5075763     4.600240  14.43308       7.414196  1.225969  0.5954732 1.904541  0.8705963 -0.6785713     1.054764  
1 1 1 20 1  7   o ?         ?         -11.10150      7.399148  0.000000       0.000000  -11.10150      7.399148  ?         ?         ?         ?         ?              ?         
# 
#END OF REFLECTIONS
