data_r5l8xsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2016-06-22 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      5l8x 
_cell.length_a      64.6900 
_cell.length_b      37.0300 
_cell.length_c      65.1600 
_cell.angle_alpha   90.0000 
_cell.angle_beta    91.9801 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.00000 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.850 
_diffrn_reflns.pdbx_d_res_low    65.121 
_diffrn_reflns.limit_h_max       34 
_diffrn_reflns.limit_h_min       -34 
_diffrn_reflns.limit_k_max       20 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       35 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            26757 
_diffrn_reflns.pdbx_number_obs   25445 
# 
_entry.id   5l8x 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5l8x 
_symmetry.space_group_name_H-M   "P 1 21 1" 
_symmetry.Int_Tables_number      4 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"       
2 "-X,  Y+1/2,  -Z" 
# 
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 -34 0  1  o 37.39681 18.88803  -0.8113415     9.443040  -1.686498      9.839256  9.403199       33.61467  28.32574 19.23822 46.46789 32.51034 -0.000000      0.000000 
1 1 1 -34 0  2  o 47.24945 22.35106  8.020512       9.633117  5.154676       10.05193  40.27768       33.72384  35.06212 22.21358 59.43678 38.79224 -0.000000      0.000000 
1 1 1 -34 0  3  o 34.97602 18.13234  -6.092272      9.609024  -7.020984      10.01140  4.769564       34.23779  24.96282 17.52429 44.98923 31.74943 -0.000000      0.000000 
1 1 1 -34 0  4  o 48.87502 21.33320  14.95905       10.00758  14.78874       10.47069  16.75761       34.02629  49.23799 26.22322 48.51204 33.65657 -0.000000      0.000000 
1 1 1 -34 0  5  o 61.31818 23.79330  24.00189       10.33318  22.22465       10.80216  43.14687       35.45391  63.91331 27.52390 58.72304 38.81907 -0.000000      0.000000 
1 1 1 -34 0  6  o 52.50269 22.70552  20.20029       11.95861  19.40950       12.70694  26.32710       35.36939  54.13170 28.86921 50.87369 35.05326 -0.000000      0.000000 
1 1 1 -34 0  7  o 49.81416 22.39699  7.348350       11.21055  -1.949139      12.43586  47.67663       25.89989  30.58360 20.99987 69.04473 39.56647 -0.000000      0.000000 
1 1 1 -34 0  8  o 41.16144 19.42978  9.215687       11.25413  10.39865       11.95480  0.2132120E-02  33.36336  40.88535 25.15856 41.43753 29.61608 -0.000000      0.000000 
1 1 1 -34 0  9  o 46.96504 21.41058  14.05960       10.89138  10.48677       11.91899  32.14052       26.81287  40.59945 25.04803 53.33063 34.73108 -0.000000      0.000000 
1 1 1 -34 1  1  o 63.14785 19.82694  16.80412       10.04289  11.96852       10.58594  60.34078       31.76372  52.74396 21.43477 73.55173 33.36137 -20.80778      39.65388 
1 1 1 -34 1  2  o 31.27786 10.49225  -5.019889      5.281620  -3.319844      7.616885  -6.594303      7.330046  32.88578 15.40894 29.66994 14.24479 3.215837       20.98450 
1 1 1 -34 1  3  o 47.20996 13.54306  5.551075       6.755273  -4.641119      9.462022  16.14671       9.647474  35.19575 16.69770 59.22417 21.32710 -24.02842      27.08613 
1 1 1 -34 1  4  o 67.57574 13.46188  19.85514       5.910083  14.81690       8.892677  23.84107       7.909657  57.48842 20.49965 77.66306 17.45432 -20.17464      26.92377 
1 1 1 -34 1  5  o 73.09703 15.56815  24.99547       7.523457  19.43941       10.27177  31.42577       11.05039  63.36102 22.08034 82.83305 21.95287 -19.47204      31.13631 
1 1 1 -34 1  6  o 48.41732 14.45755  8.721757       7.035632  5.890073       9.015141  13.13337       11.25250  43.80860 18.89688 53.02604 21.88586 -9.217442      28.91510 
1 1 1 -34 1  7  o 43.06744 13.57881  4.762118       7.103734  6.474318       8.977798  1.895193       11.61718  44.15843 18.95035 41.97646 19.45304 2.181973       27.15763 
1 1 1 -34 1  8  o 45.58540 13.98685  6.649802       6.791301  12.71013       11.38367  3.300985       8.462137  51.42258 21.67311 39.74821 17.68628 11.67438       27.97371 
1 1 1 -34 1  9  o 52.41705 14.88642  12.91975       7.079628  18.51858       11.04881  9.019813       9.221365  58.30307 22.45192 46.53104 19.55333 11.77203       29.77283 
1 1 1 -34 2  1  o 46.31947 13.88499  6.376858       6.936001  12.48557       9.950479  0.6036581      9.673364  53.12695 21.05474 39.51200 18.10718 13.61495       27.76999 
1 1 1 -34 2  2  o 58.24335 18.84405  8.863316       9.568740  2.341924       10.21202  55.78874       27.39338  41.67341 18.90752 74.81330 32.60212 -33.13989      37.68809 
1 1 1 -34 2  3  o 35.17483 11.85780  -5.159948      6.915349  -5.166082      9.736655  -5.153705      9.823483  35.10078 16.73359 35.24887 16.80526 -0.1480980     23.71560 
1 1 1 -34 2  4  o 49.16592 13.45508  7.375561       6.484600  -2.719927      8.981635  18.36776       9.372036  35.55910 16.68418 62.77275 21.11386 -27.21365      26.91016 
1 1 1 -34 2  5  o 51.30023 13.94775  8.858472       6.992382  -2.387905      9.710978  20.96764       10.07660  36.79284 17.29033 65.80762 21.89072 -29.01478      27.89550 
1 1 1 -34 2  6  o 64.80605 15.00547  20.00917       6.703723  20.37934       9.612097  19.65861       9.354156  65.20885 21.36535 64.40324 21.07554 0.8056107      30.01094 
1 1 1 -34 2  7  o 53.94704 13.66940  12.08441       6.405280  2.821784       9.021996  21.49819       9.095315  39.94004 17.97825 67.95406 20.59593 -28.01402      27.33880 
1 1 1 -34 2  8  o 37.38550 11.47101  2.504474       5.111480  -4.611881      8.575114  6.426617       6.366091  32.77845 15.64783 41.99254 16.77742 -9.214085      22.94203 
1 1 1 -34 3  1  o 44.51655 13.79987  0.8570672      6.732309  17.65397       12.23280  -6.440874      8.063275  58.01670 23.22949 31.01639 14.90426 27.00031       27.59975 
1 1 1 -34 3  2  o 48.69944 13.41933  6.164732       6.926842  -8.093932      9.955313  19.54602       9.644163  33.39336 16.17254 64.00553 21.41874 -30.61217      26.83865 
1 1 1 -34 3  3  o 42.70714 14.64146  -0.7677974     8.877406  -0.3693474     9.557528  -3.272279      23.96169  38.06981 17.64327 47.34447 23.37102 -9.274662      29.28292 
1 1 1 -34 3  4  o 46.69291 13.30647  8.131870       6.121625  2.139777       9.235480  12.82761       8.175651  39.77713 18.02063 53.60868 19.58329 -13.83155      26.61294 
1 1 1 -34 3  5  o 39.19036 12.42290  1.816124       6.225795  -3.164574      9.078415  6.238188       8.554161  34.94189 16.51145 43.43884 18.56572 -8.496941      24.84580 
1 1 1 -34 3  6  o 45.34094 13.02108  6.350582       5.806298  14.41346       8.874712  0.3163964      7.677480  55.10686 20.35970 35.57503 16.23813 19.53183       26.04216 
1 1 1 -34 3  7  o 32.74808 11.05253  -4.687860      6.002136  -6.751907      8.128220  -2.212733      8.900911  30.47287 14.72300 35.02328 16.48840 -4.550411      22.10507 
1 1 1 -34 4  1  o 47.62398 15.65754  6.668790       9.575488  3.572936       11.14063  15.42346       18.73438  42.48492 19.45574 52.76303 24.53790 -10.27811      31.31508 
1 1 1 -34 4  2  o 36.82987 11.98864  -0.8335295E-01 6.202622  -6.332069      10.58379  3.185492       7.654957  34.96625 16.87094 38.69349 17.03765 -3.727238      23.97728 
1 1 1 -34 4  3  o 34.05070 11.55343  -5.724161      6.636000  -1.244890      10.25460  -8.951424      8.704268  37.77088 17.75564 30.33053 14.78731 7.440350       23.10687 
1 1 1 -34 4  4  f 41.25378 14.02299  0.2848979E-01  8.421794  0.6485581      9.250694  -2.973772      20.35536  37.92479 17.49897 44.58276 21.91719 -6.657970      28.04598 
1 1 1 -34 4  5  o 59.07169 14.47065  17.00951       6.529639  21.92665       9.148843  11.90427       9.322205  67.74828 20.68392 50.39510 20.24288 17.35318       28.94130 
1 1 1 -33 0  1  o 30.96548 16.36720  -10.93322      8.619718  -9.548578      8.882285  -33.32015      35.71524  22.32793 15.83582 39.60303 28.64904 -0.000000      0.000000 
1 1 1 -33 0  2  o 42.73457 20.99049  1.982486       9.566713  0.6479732      9.959500  17.90728       34.40433  31.32030 20.66142 54.14885 36.54462 -0.000000      0.000000 
1 1 1 -33 0  3  o 32.29230 15.75286  -0.5894626     7.715449  2.976506       7.899914  -74.28353      35.91285  31.34300 19.78820 33.24161 24.51607 -0.000000      0.000000 
1 1 1 -33 0  4  o 106.4085 28.64822  55.35018       14.18420  50.06859       15.28903  87.98272       38.00344  111.8611 26.30610 100.9560 50.90059 -0.000000      0.000000 
1 1 1 -33 0  5  o 54.77591 21.35164  18.50578       10.00707  19.52146       10.98067  13.52812       24.30875  60.20947 27.74811 49.34235 32.45939 -0.000000      0.000000 
1 1 1 -33 0  6  o 79.69435 26.39429  39.05634       13.24509  36.91164       14.32573  51.68464       34.76214  88.41882 30.18558 70.96989 43.30664 -0.000000      0.000000 
1 1 1 -33 0  7  o 49.28266 21.77785  12.12395       8.783292  11.40333       9.093839  22.13773       33.89943  45.08866 24.30141 53.47666 36.14609 -0.000000      0.000000 
1 1 1 -33 0  8  o 36.80717 18.93905  -6.764694      12.01050  -6.791686      12.59618  -6.494525      39.85152  28.71329 20.04751 44.90104 32.13795 -0.000000      0.000000 
1 1 1 -33 0  9  o 36.15929 18.55882  -5.791384      12.23029  -4.348767      12.72469  -23.28140      44.30644  30.02983 20.77360 42.28875 30.75998 -0.000000      0.000000 
1 1 1 -33 0  10 o 76.60392 24.30128  37.65491       11.60811  36.09779       12.05051  57.70137       43.23773  91.56404 25.43912 61.64380 41.41329 -0.000000      0.000000 
1 1 1 -33 0  11 o 52.38211 21.84505  17.56545       9.298810  17.14595       9.524527  26.10299       42.96756  54.91597 25.80699 49.84824 35.25372 -0.000000      0.000000 
1 1 1 -33 0  12 o 53.51957 21.58066  19.35755       9.334957  18.88860       9.604542  27.36119       39.67866  58.09475 25.97928 48.94438 34.46703 -0.000000      0.000000 
1 1 1 -33 1  1  o 42.32738 13.08693  2.652844       6.122943  1.504268       10.33443  3.274121       7.600617  43.34190 19.39592 41.31285 17.57469 2.029049       26.17387 
1 1 1 -33 1  2  o 61.06009 15.57841  14.76859       7.541513  21.50843       11.09983  8.989702       10.27812  70.47668 22.95293 51.64350 21.06917 18.83318       31.15681 
1 1 1 -33 1  3  o 48.12600 13.93776  5.731510       6.573980  0.5175369      8.744431  12.50889       9.969609  39.85189 17.83730 56.40011 21.42138 -16.54822      27.87552 
1 1 1 -33 1  4  o 49.93954 14.48109  7.950735       6.942276  5.682645       9.602699  10.43414       10.04816  46.68824 19.80389 53.19085 21.13323 -6.502605      28.96218 
1 1 1 -33 1  5  o 44.49929 13.46966  3.702006       6.551689  -0.8365325     9.080808  8.629491       9.461916  38.83766 17.70117 50.16093 20.30752 -11.32327      26.93931 
1 1 1 -33 1  6  o 100.6335 15.23551  41.74807       8.891655  40.28746       12.38860  43.29987       12.76945  98.68869 21.59024 102.5783 21.50220 -3.889656      30.47102 
1 1 1 -33 1  7  o 54.30407 15.04520  11.98473       7.340734  15.01586       9.561036  7.632219       11.45704  59.16620 21.23923 49.44194 21.31495 9.724262       30.09040 
1 1 1 -33 1  8  f 74.51154 15.98574  20.57844       8.620045  48.18486       14.82758  6.485194       10.59426  101.8858 24.61029 47.13727 20.40857 54.74853       31.97149 
1 1 1 -33 1  9  o 60.14281 14.36902  16.25020       7.090618  5.724543       11.13871  23.42147       9.194083  46.22265 20.44213 74.06297 20.19886 -27.84032      28.73803 
1 1 1 -33 1  10 o 40.88715 13.21994  0.8866662      7.097170  5.419257       11.13938  -2.210438      9.208004  45.31491 20.21809 36.45939 17.03806 8.855518       26.43987 
1 1 1 -33 1  11 o 40.30537 12.82431  2.667839       6.485392  2.561012       9.215463  2.772662       9.128612  40.25150 18.13939 40.35924 18.13323 -0.1077347     25.64862 
1 1 1 -33 1  12 o 52.31120 19.85124  12.61290       8.557001  12.61290       8.557001  0.000000       0.000000  52.31120 19.85124 ?        ?        ?              ?        
1 1 1 -33 2  1  o 49.20950 14.83354  6.918012       7.671840  3.622746       12.86093  8.738345       9.558782  47.85169 21.50928 50.56730 20.43249 -2.715614      29.66708 
1 1 1 -33 2  2  o 39.80875 13.00279  -2.338850      7.289555  0.4111794      10.32858  -5.068106      10.28950  42.03813 19.05000 37.57936 17.70276 4.458767       26.00558 
1 1 1 -33 2  3  f 56.08206 15.08388  12.54495       7.089590  10.00004       10.46613  14.70282       9.637444  52.57734 21.33272 59.58679 21.33094 -7.009453      30.16776 
1 1 1 -33 2  4  o 43.34306 13.30676  2.849963       6.213734  0.6384883E-01  7.826666  7.600129       10.21955  37.46259 16.81395 49.22352 20.62937 -11.76093      26.61352 
1 1 1 -33 2  5  o 71.09985 14.15469  20.47389       7.447088  34.97622       10.64844  6.590158       10.41886  94.25096 19.53271 47.94874 20.49132 46.30222       28.30938 
1 1 1 -33 2  6  o 66.72086 14.59248  18.38978       6.497893  24.10002       9.822428  13.94614       8.664861  75.50156 20.99272 57.94016 20.27481 17.56140       29.18496 
1 1 1 -33 2  7  o 47.40231 13.48749  6.524383       6.386169  13.42931       8.880341  -0.8712234     9.190454  56.46359 20.44271 38.34104 17.59957 18.12255       26.97497 
1 1 1 -33 2  8  f 45.34045 13.58791  6.121621       6.369136  4.615129       8.633072  7.920945       9.434879  42.95673 18.51086 47.72418 19.89657 -4.767456      27.17583 
1 1 1 -33 2  9  o 61.51405 15.08260  17.53959       6.824784  18.70646       9.107864  16.04545       10.30626  64.54748 20.77190 58.48063 21.87390 6.066849       30.16520 
1 1 1 -33 2  10 o 47.68446 20.22003  8.613472       10.00542  8.613472       10.00542  0.000000       0.000000  47.68446 20.22003 ?        ?        ?              ?        
1 1 1 -33 2  11 o 32.05033 15.69085  -10.61067      10.10189  -10.61067      10.10189  0.000000       0.000000  32.05033 15.69085 ?        ?        ?              ?        
1 1 1 -33 2  12 o 58.14859 21.41686  17.25698       9.806968  17.25698       9.806968  0.000000       0.000000  58.14859 21.41686 ?        ?        ?              ?        
1 1 1 -33 3  1  o 48.70284 14.89573  5.301946       7.628948  13.05018       12.97090  1.203980       9.433066  56.30561 23.38930 41.10006 18.45188 15.20555       29.79146 
1 1 1 -33 3  2  o 43.76561 13.46694  -0.1310795     6.653632  12.64905       11.10655  -7.285276      8.309826  55.62344 22.18092 31.90778 15.27876 23.71565       26.93387 
1 1 1 -33 3  3  o 57.00034 15.31161  13.63045       7.202969  12.77753       10.03296  14.53767       10.34739  55.71212 21.41025 58.28855 21.89482 -2.576424      30.62323 
1 1 1 -33 3  4  o 61.89188 13.54624  15.20369       6.731423  2.492847       9.893319  26.16054       9.185392  42.77078 19.07051 81.01299 19.24365 -38.24220      27.09248 
1 1 1 -33 3  5  o 51.39531 14.31008  9.925340       6.520693  13.16360       9.515440  7.058267       8.953498  55.92823 20.99854 46.86238 19.44671 9.065849       28.62016 
1 1 1 -33 3  6  o 68.27773 14.10842  19.75369       7.001432  8.666861       9.897808  30.85717       9.905237  49.20091 20.43426 87.35454 19.45846 -38.15363      28.21685 
1 1 1 -33 3  7  o 39.71410 12.59174  0.4903650      6.486542  5.962166       8.812951  -5.977986      9.581930  44.70979 18.96879 34.71841 16.56479 9.991375       25.18347 
1 1 1 -33 3  8  o 43.78660 18.12488  6.189518       7.749770  6.189518       7.749770  0.000000       0.000000  43.78660 18.12488 ?        ?        ?              ?        
1 1 1 -33 3  9  o 57.02787 19.64414  14.35647       8.118840  14.35647       8.118840  0.000000       0.000000  57.02787 19.64414 ?        ?        ?              ?        
1 1 1 -33 3  10 o 60.18523 19.05684  15.94132       7.689728  15.94132       7.689728  0.000000       0.000000  60.18523 19.05684 ?        ?        ?              ?        
1 1 1 -33 3  11 o 34.07854 16.17988  -5.727457      8.621999  -3.627508      8.917074  -35.89119      33.79562  34.07854 16.17988 ?        ?        ?              ?        
1 1 1 -33 4  1  o 36.30772 12.27492  -6.174654      7.026945  -2.934886      11.95895  -7.883065      8.684249  40.63668 19.12531 31.97875 15.39211 8.657927       24.54984 
1 1 1 -33 4  2  o 50.59940 14.86764  9.457659       7.349688  10.75740       11.25096  8.490138       9.707138  52.27207 21.75441 48.92673 20.27147 3.345337       29.73528 
1 1 1 -33 4  3  o 51.65612 14.39018  10.55825       6.958996  3.906991       11.44716  14.45737       8.764528  45.22717 20.31412 58.08507 20.38739 -12.85790      28.78036 
1 1 1 -33 4  4  o 47.12392 13.58796  7.263423       6.368886  1.787734       9.482237  11.76410       8.596668  40.95251 18.43283 53.29533 19.96902 -12.34283      27.17592 
1 1 1 -33 4  5  o 38.84089 12.19928  0.8609908      5.410675  -2.036100      6.686144  6.357965       9.209935  32.23204 14.87390 45.44973 19.34055 -13.21769      24.39856 
1 1 1 -33 4  6  o 52.74406 15.39896  12.26143       8.014195  14.75768       8.647495  -2.932794      21.33466  57.87164 20.25427 47.61649 23.20079 10.25515       30.79793 
1 1 1 -33 4  7  o 73.68536 20.04759  23.57089       9.069699  23.57089       9.069699  0.000000       0.000000  73.68536 20.04759 ?        ?        ?              ?        
1 1 1 -33 4  8  o 61.81677 20.46890  17.56155       8.813843  17.56155       8.813843  0.000000       0.000000  61.81677 20.46890 ?        ?        ?              ?        
1 1 1 -33 4  9  o 37.96340 15.95821  3.900431       6.145404  3.900431       6.145404  0.000000       0.000000  37.96340 15.95821 ?        ?        ?              ?        
1 1 1 -33 4  10 o 51.95424 16.95798  3.354984       7.285312  -1.855033      7.700762  47.76986       22.48425  33.42070 15.60568 70.48778 30.11236 -37.06708      33.91595 
1 1 1 -33 5  1  o 58.97570 15.60844  14.31258       6.723351  24.12697       13.06533  10.77755       7.841250  66.85471 24.70263 51.09670 19.08595 15.75801       31.21688 
1 1 1 -33 5  2  f 43.45920 13.08651  2.719835       7.068714  -13.05918      11.49945  12.30315       8.961796  33.66158 16.53303 53.25682 20.29005 -19.59525      26.17303 
1 1 1 -33 5  3  o 44.01977 12.95669  4.108810       6.610836  -8.801438      10.48511  12.62732       8.517018  34.14635 16.55180 53.89318 19.93844 -19.74683      25.91338 
1 1 1 -33 5  4  o 40.35759 13.20962  0.7015346      7.274811  2.569386       8.632946  -3.873919      13.51154  39.94746 17.81281 40.76772 19.51103 -0.8202629     26.41925 
1 1 1 -33 5  5  o 44.02604 14.50272  2.817375       7.991294  2.172618       9.009682  5.195546       17.30346  39.83512 17.94523 48.21695 22.78780 -8.381828      29.00543 
1 1 1 -33 5  6  o 46.79089 15.27413  3.673555       7.605062  0.1949348      8.395582  19.57961       17.95265  36.89555 16.89371 56.68622 25.45188 -19.79067      30.54825 
1 1 1 -33 5  7  f 41.83849 19.91871  -0.7724025     13.69835  -0.7724025     13.69835  0.000000       0.000000  41.83849 19.91871 ?        ?        ?              ?        
1 1 1 -33 5  8  o 39.09886 16.99179  3.860412       7.399007  3.860412       7.399007  0.000000       0.000000  39.09886 16.99179 ?        ?        ?              ?        
1 1 1 -33 6  1  o 58.29478 16.38224  17.11021       9.634136  30.34572       13.52627  3.482225       13.72536  72.12499 25.32649 44.46457 20.78654 27.66042       32.76449 
1 1 1 -33 6  2  o 39.96278 13.43217  -2.043880      8.715334  -4.876441      11.95175  1.172767       12.73631  37.71743 18.12979 42.20813 19.82430 -4.490700      26.86433 
1 1 1 -33 6  3  o 72.15060 16.61696  23.72755       8.769311  10.80772       10.81046  48.58779       14.99576  49.43253 20.99266 94.86868 25.76434 -45.43615      33.23391 
1 1 1 -33 6  4  f 38.07695 12.83112  -2.727642      7.981636  -1.404284      10.18660  -4.832130      12.84588  37.59834 17.68164 38.55557 18.59866 -0.9572334     25.66224 
1 1 1 -33 6  5  o 43.95513 14.02534  1.934943       7.913983  16.06540       12.57782  -7.325319      10.18213  54.25843 22.82029 33.65183 16.31180 20.60661       28.05067 
1 1 1 -33 6  6  o 42.91624 14.09941  1.456308       8.882282  -7.754714      12.06360  12.36196       13.12649  35.79871 17.44342 50.03377 22.15628 -14.23506      28.19882 
1 1 1 -32 0  1  o 43.83252 31.18677  -23.08985      35.43851  0.000000       0.000000  -23.08985      35.43851  43.83252 31.18677 43.83252 31.18677 -0.000000      0.000000 
1 1 1 -32 0  2  o 55.16075 20.62371  17.26002       10.08921  20.78852       10.75909  -8.458080      29.04687  65.97245 27.38488 44.34906 30.84506 -0.000000      0.000000 
1 1 1 -32 0  3  o 30.21821 15.88028  -10.65175      7.463250  -10.28962      7.777809  -14.85911      26.51102  20.20107 14.41453 40.23535 28.30115 -0.000000      0.000000 
1 1 1 -32 0  4  o 41.59554 20.02363  -3.435876      7.435797  -6.058077      7.791036  23.36758       24.90907  22.78540 15.87616 60.40568 36.76590 -0.000000      0.000000 
1 1 1 -32 0  5  o 49.99694 21.78629  11.28768       9.511345  10.83562       10.09943  14.83370       28.28596  45.60252 25.25225 54.39135 35.50905 -0.000000      0.000000 
1 1 1 -32 0  6  o 50.59694 28.20331  14.18113       12.69145  14.18113       12.69145  0.000000       0.000000  50.59694 28.20331 50.59694 28.20331 -0.000000      0.000000 
1 1 1 -32 0  7  o 32.26838 21.78130  -2.082662      12.23132  -2.082662      12.23132  0.000000       0.000000  32.26838 21.78130 32.26838 21.78130 -0.000000      0.000000 
1 1 1 -32 0  8  o 176.7352 32.20443  127.0977       30.69358  127.0977       30.69358  0.000000       0.000000  176.7352 32.20443 176.7352 32.20443 -0.000000      0.000000 
1 1 1 -32 0  9  o 46.31055 27.15760  11.93274       12.65443  11.93274       12.65443  0.000000       0.000000  46.31055 27.15760 46.31055 27.15760 -0.000000      0.000000 
1 1 1 -32 0  10 o 35.36639 21.63116  5.417151       8.718419  5.417151       8.718419  0.000000       0.000000  35.36639 21.63116 35.36639 21.63116 -0.000000      0.000000 
1 1 1 -32 0  11 o 27.21994 18.51101  -2.427296      9.169278  -2.427296      9.169278  0.000000       0.000000  27.21994 18.51101 27.21994 18.51101 -0.000000      0.000000 
1 1 1 -32 0  12 o 38.08389 19.24053  0.6755326      8.631087  0.4248641      8.858672  5.366952       38.32401  29.07755 19.28224 47.09023 33.30147 -0.000000      0.000000 
1 1 1 -32 0  13 o 45.02589 31.86861  4.840658       35.34300  0.000000       0.000000  4.840658       35.34300  45.02589 31.86861 45.02589 31.86861 -0.000000      0.000000 
1 1 1 -32 0  14 o 76.15457 44.47952  70.39485       33.71127  0.000000       0.000000  70.39485       33.71127  76.15457 44.47952 76.15457 44.47952 -0.000000      0.000000 
1 1 1 -32 0  15 o 34.03663 23.45530  0.000000       15.84899  0.000000       0.000000  0.000000       15.84899  34.03663 23.45530 34.03663 23.45530 -0.000000      0.000000 
1 1 1 -32 1  1  o 67.29436 14.18123  16.31642       7.431380  2.055236       10.89466  28.72546       10.16260  46.31598 20.36139 88.27275 19.74445 -41.95677      28.36246 
1 1 1 -32 1  2  f 78.75948 17.71415  28.83333       10.25036  33.27036       11.39332  9.987757       23.48058  94.23105 20.77566 63.28791 28.69733 30.94313       35.42830 
1 1 1 -32 1  3  o 90.18998 15.74964  31.79223       8.483690  28.38724       12.28112  34.90015       11.73314  84.07626 23.50789 96.30370 20.96624 -12.22745      31.49928 
1 1 1 -32 1  4  o 52.25075 14.59944  7.873723       6.872714  3.952424       9.400590  12.37624       10.07320  46.06128 19.56880 58.44022 21.67109 -12.37895      29.19887 
1 1 1 -32 1  5  o 57.81010 14.49957  11.38244       7.009849  19.02728       9.545597  2.434165       10.32733  70.07961 21.06817 45.54061 19.92693 24.53900       28.99915 
1 1 1 -32 1  6  o 89.09626 15.67977  31.74260       8.375594  35.07579       11.36530  27.78077       12.39078  96.38394 20.35490 81.80858 23.85580 14.57536       31.35954 
1 1 1 -32 1  7  o 89.01157 16.46902  30.65686       8.873569  21.95207       11.24881  44.99746       14.43814  72.78120 23.04921 105.2419 23.52974 -32.46074      32.93804 
1 1 1 -32 1  8  o 39.38714 12.96457  -3.937136      7.247220  -1.785153      11.43878  -5.380214      9.367101  42.58809 19.58065 36.18619 16.99760 6.401894       25.92914 
1 1 1 -32 1  9  o 53.74358 20.70824  10.64068       9.403582  0.000000       0.000000  10.64068       9.403582  ?        ?        53.74358 20.70824 ?              ?        
1 1 1 -32 1  10 o 78.04103 21.30738  25.28998       10.22428  0.000000       0.000000  25.28998       10.22428  ?        ?        78.04103 21.30738 ?              ?        
1 1 1 -32 1  11 o 82.38519 21.26040  28.59626       10.54573  0.000000       0.000000  28.59626       10.54573  ?        ?        82.38519 21.26040 ?              ?        
1 1 1 -32 1  12 o 66.08009 32.25019  50.47379       41.70849  0.000000       0.000000  50.47379       41.70849  ?        ?        66.08009 32.25019 ?              ?        
1 1 1 -32 1  13 o 50.56506 25.71680  -21.80827      42.02480  0.000000       0.000000  -21.80827      42.02480  ?        ?        50.56506 25.71680 ?              ?        
1 1 1 -32 1  14 o ?        ?         -46.53559      41.53729  0.000000       0.000000  -46.53559      41.53729  ?        ?        ?        ?        ?              ?        
1 1 1 -32 1  15 o 51.99646 26.14489  17.10506       36.42800  0.000000       0.000000  17.10506       36.42800  ?        ?        51.99646 26.14489 ?              ?        
1 1 1 -32 2  1  o 86.46764 15.89588  25.51433       8.657487  49.81822       14.86385  13.03591       10.65059  113.3732 22.71331 59.56210 22.24458 53.81108       31.79175 
1 1 1 -32 2  2  o 43.92630 12.99398  2.890124       5.951834  7.662923       8.432692  -1.847685      8.401724  50.00708 19.51444 37.84551 17.16277 12.16158       25.98796 
1 1 1 -32 2  3  o 114.7128 21.14774  66.33576       15.17362  70.64912       17.65999  54.17081       29.65772  137.2126 21.52039 92.21305 36.41127 44.99957       42.29548 
1 1 1 -32 2  4  o 86.41110 15.82904  29.46116       8.226618  28.21444       11.18821  30.92857       12.13815  84.84039 21.90064 87.98183 22.86036 -3.141441      31.65809 
1 1 1 -32 2  5  o 58.26305 15.37879  12.09682       7.230536  8.660562       9.656112  16.48282       10.90922  52.16785 20.71999 64.35825 22.73127 -12.19041      30.75758 
1 1 1 -32 2  6  o 54.33414 14.54627  10.43070       6.507106  11.55927       9.124856  9.262911       9.282033  56.12415 20.66053 52.54412 20.48215 3.580021       29.09254 
1 1 1 -32 2  7  o 82.12392 14.66261  26.60952       7.256070  29.84108       10.08671  23.14365       10.44598  88.73304 19.53605 75.51479 21.87033 13.21825       29.32521 
1 1 1 -32 2  8  f 77.56406 16.39841  31.33121       10.37404  -1.353665      24.28315  38.62830       11.47378  54.63348 26.14955 100.4946 19.79476 -45.86116      32.79682 
1 1 1 -32 2  9  o 50.42116 15.49681  6.843303       8.735156  -16.50694      22.22674  11.10853       9.499509  46.72098 22.95496 54.12133 20.82486 -7.400349      30.99363 
1 1 1 -32 2  10 o 56.53702 19.27825  5.363843       17.63368  0.1955082E-01  20.88706  18.62393       32.90072  51.22929 24.44639 61.84474 29.81572 -10.61545      38.55649 
1 1 1 -32 2  11 o 60.42310 19.83842  17.87239       15.85582  12.48857       18.75513  31.36075       29.68620  55.88843 25.45948 64.95777 30.43134 -9.069344      39.67684 
1 1 1 -32 2  12 o 74.83664 19.11384  29.56868       9.541873  27.46969       10.05834  48.44755       30.16542  79.69467 20.85992 69.97861 32.03466 9.716064       38.22768 
1 1 1 -32 2  13 o 49.21649 16.76130  3.475114       7.264881  1.442394       7.503665  33.89720       29.02881  37.10137 16.57070 61.33162 29.14063 -24.23024      33.52259 
1 1 1 -32 2  14 o 47.82774 16.62721  1.402139       7.067621  -1.157062      7.284166  42.53558       29.20285  33.57164 15.50355 62.08384 29.41931 -28.51220      33.25441 
1 1 1 -32 3  1  o 70.12146 18.36110  22.29453       10.11123  -1.893749      33.23958  24.76097       10.61423  61.11156 29.58562 79.13136 21.75342 -18.01980      36.72220 
1 1 1 -32 3  2  o 68.27763 15.92659  19.25311       7.721325  14.78860       12.93223  21.72625       9.625234  61.74617 24.14668 74.80907 20.77408 -13.06290      31.85318 
1 1 1 -32 3  3  o 48.56477 14.44501  5.361237       7.293577  8.785596       9.817819  1.143846       10.89550  52.34954 20.86099 44.78001 19.98632 7.569530       28.89003 
1 1 1 -32 3  4  o 66.42984 21.77496  17.62361       9.983783  17.62361       9.983783  0.000000       0.000000  66.42984 21.77496 ?        ?        ?              ?        
1 1 1 -32 3  5  o 99.98549 14.85131  38.31451       8.595043  31.84521       11.60273  46.18166       12.79500  89.41293 21.87682 110.5580 20.09106 -21.14511      29.70262 
1 1 1 -32 3  6  o 98.22337 13.80588  36.28711       8.343550  15.30520       11.14374  63.05462       12.58672  61.43207 22.79099 135.0147 15.58781 -73.58261      27.61175 
1 1 1 -32 3  7  o 69.24094 18.60020  19.70330       8.945544  30.59341       21.48030  17.41829       9.839382  73.42844 30.26490 65.05342 21.63112 8.375023       37.20040 
1 1 1 -32 3  8  o 61.48231 26.61138  16.81108       18.00189  16.81108       18.00189  0.000000       0.000000  61.48231 26.61138 ?        ?        ?              ?        
1 1 1 -32 3  9  o 50.75659 17.77007  -8.597208      15.40631  -12.77598      17.26766  7.711454       34.11287  42.68683 20.81503 58.82634 28.80686 -16.13951      35.54013 
1 1 1 -32 3  10 o 60.90077 19.66965  15.60449       12.35543  11.82060       13.31373  39.08694       33.16668  54.36469 23.19673 67.43685 31.77251 -13.07217      39.33930 
1 1 1 -32 3  11 o 48.22207 16.98168  -2.514723      9.127277  -5.066415      9.504446  27.73505       32.72455  35.25764 16.72939 61.18651 29.55735 -25.92887      33.96336 
1 1 1 -32 3  12 o 44.17203 14.87774  2.891776       7.259891  4.168057       7.429303  -24.13937      34.19062  40.51793 17.30928 47.82613 24.20284 -7.308197      29.75548 
1 1 1 -32 3  13 o 49.20174 17.16280  2.417678       7.938731  -0.2158893     8.170075  46.95498       33.59819  36.12160 16.58560 62.28189 30.05271 -26.16030      34.32560 
1 1 1 -32 3  14 o 39.71394 17.32374  2.298509       7.559392  4.127020       7.751790  -33.17168      34.14168  39.71394 17.32374 ?        ?        ?              ?        
1 1 1 -32 4  1  o 46.84459 14.74292  0.5406628      6.392955  13.50935       15.12306  -2.281083      7.054247  59.74555 25.06999 33.94363 15.52129 25.80192       29.48584 
1 1 1 -32 4  2  o 45.72361 14.01488  3.865431       6.931612  2.140108       11.67604  4.804427       8.613749  46.24347 20.66100 45.20375 18.94178 1.039719       28.02977 
1 1 1 -32 4  3  o 39.97143 12.73075  -1.089417      6.442190  -4.693438      8.683988  3.321501       9.607049  35.29493 16.51073 44.64793 19.38256 -9.352993      25.46149 
1 1 1 -32 4  4  o 52.36723 14.06131  7.202414       7.078290  -4.180498      10.13980  18.02145       9.885466  38.42813 17.93161 66.30632 21.66423 -27.87819      28.12261 
1 1 1 -32 4  5  o 75.80852 20.31490  22.82793       9.397024  22.82793       9.397024  0.000000       0.000000  75.80852 20.31490 ?        ?        ?              ?        
1 1 1 -32 4  6  o 58.40414 17.28677  12.31675       8.203598  11.62945       8.831262  16.64275       22.15616  54.93906 20.30739 61.86922 27.98106 -6.930157      34.57355 
1 1 1 -32 4  7  o 58.63025 18.03681  11.08012       9.892845  6.732427       11.15590  27.08495       21.40430  49.03297 21.08560 68.22753 29.26950 -19.19456      36.07362 
1 1 1 -32 4  8  o 59.90782 18.86311  16.56162       12.96693  17.10126       14.70290  14.67264       27.50842  60.39585 24.97969 59.41979 28.27159 0.9760551      37.72622 
1 1 1 -32 4  9  o 70.52676 21.33937  21.56978       15.27647  0.7271432      18.11706  72.84734       28.41680  48.70994 23.10798 92.34360 35.88169 -43.63366      42.67874 
1 1 1 -32 4  10 o 43.28376 14.55605  -0.9468186     9.354636  3.163937       10.12094  -25.05061      24.50770  42.89656 19.19573 43.67095 21.88693 -0.7743874     29.11209 
1 1 1 -32 4  11 o 51.38209 16.81177  5.076484       7.724434  1.635976       8.196544  32.38784       23.09358  38.47393 17.24152 64.29024 28.86645 -25.81630      33.62354 
1 1 1 -32 4  12 o 37.70533 13.36609  -8.569164      7.804547  -9.103993      8.371336  -5.015959      21.57733  29.84587 14.54019 45.56480 22.43195 -15.71893      26.73218 
1 1 1 -32 4  13 o 39.13590 13.52682  -0.3715045     5.970587  -0.2719950     6.186771  -1.721204      22.78507  32.23750 14.66113 46.03430 22.73656 -13.79680      27.05365 
1 1 1 -32 5  1  o 49.91333 15.76206  0.2854313      7.523564  21.45740       17.32090  -4.638032      8.352669  65.56474 27.11466 34.26193 16.07998 31.30280       31.52412 
1 1 1 -32 5  2  o 53.96978 14.68946  11.17903       7.046508  4.208307       12.35679  14.53820       8.577942  47.87854 21.33302 60.06101 20.19958 -12.18246      29.37892 
1 1 1 -32 5  3  o 39.81816 12.76254  -0.9089164     6.799886  -8.466441      11.09616  3.636082       8.604979  36.70202 17.59579 42.93429 18.49101 -6.232269      25.52508 
1 1 1 -32 5  4  o 51.54893 21.22343  9.296716       10.54872  9.296716       10.54872  0.000000       0.000000  51.54893 21.22343 ?        ?        ?              ?        
1 1 1 -32 5  5  o 42.56640 18.67379  2.991979       9.121350  2.991979       9.121350  0.000000       0.000000  42.56640 18.67379 ?        ?        ?              ?        
1 1 1 -32 5  6  o 60.08458 20.59615  15.21639       8.919729  15.21639       8.919729  0.000000       0.000000  60.08458 20.59615 ?        ?        ?              ?        
1 1 1 -32 5  7  f 37.99928 13.30389  -18.01320      10.92202  -15.86727      13.73203  -21.70830      18.01938  36.41971 17.92306 39.57886 19.66565 -3.159145      26.60777 
1 1 1 -32 5  8  o 60.25880 17.49036  12.01258       9.278672  2.960285       10.80548  37.42775       18.10553  43.54801 19.63191 76.96960 28.95237 -33.42159      34.98073 
1 1 1 -32 5  9  o 67.31912 18.49167  22.47564       9.562536  16.72710       11.07965  39.26100       18.93270  58.90076 22.53172 75.73748 29.32728 -16.83672      36.98334 
1 1 1 -32 5  10 o 61.08333 13.78752  19.35695       6.635181  22.14412       7.067912  -1.336467      19.25866  75.94091 16.06373 46.22575 22.41293 29.71516       27.57504 
1 1 1 -32 5  11 o 47.18920 15.26741  7.274756       9.698811  10.12457       11.44188  0.000000       18.28093  48.98715 21.20938 45.39125 21.96674 3.595898       30.53482 
1 1 1 -32 5  12 o 55.86501 18.96477  14.15284       7.561944  14.15284       7.561944  0.000000       0.000000  55.86501 18.96477 ?        ?        ?              ?        
1 1 1 -32 6  1  o 50.93671 15.41395  7.545961       8.401490  1.319327       10.95162  16.45137       13.09720  42.70881 19.45534 59.16461 23.91336 -16.45580      30.82790 
1 1 1 -32 6  2  o 38.54743 12.76913  -2.677328      7.160589  -3.493389      11.89880  -2.213990      8.965826  40.28679 18.99603 36.80808 17.06908 3.478703       25.53826 
1 1 1 -32 6  3  o 49.04537 15.01862  6.734517       8.631766  13.19502       11.32099  -2.236373      13.34041  55.33428 22.27921 42.75646 20.14630 12.57782       30.03725 
1 1 1 -32 6  4  o 40.76871 17.54811  3.589004       7.740630  3.589004       7.740630  0.000000       0.000000  40.76871 17.54811 ?        ?        ?              ?        
1 1 1 -32 6  5  o 40.07389 17.82020  2.179568       8.577992  2.179568       8.577992  0.000000       0.000000  40.07389 17.82020 ?        ?        ?              ?        
1 1 1 -32 6  6  o 33.07532 15.62134  -4.316388      8.106971  -4.316388      8.106971  0.000000       0.000000  33.07532 15.62134 ?        ?        ?              ?        
1 1 1 -32 6  7  o 37.72612 12.52999  -1.918196      6.933231  1.074904       8.040895  -10.59266      13.68880  37.68039 16.96578 37.77185 18.44356 -0.9146500E-01 25.05998 
1 1 1 -32 6  8  o 39.48661 12.65508  1.445808       6.590726  5.651302       7.316199  -16.66056      15.18073  42.18886 17.54905 36.78436 18.23830 5.404507       25.31017 
1 1 1 -32 6  9  f 32.82900 11.55498  -5.729660      5.193225  -5.393106      5.508920  -8.416172      15.56446  25.73332 12.35328 39.92469 19.53118 -14.19137      23.10997 
1 1 1 -32 6  10 o 32.95347 11.66267  -7.494449      5.447600  -8.271090      5.850335  -2.429065      14.94090  24.37261 11.93394 41.53432 20.04127 -17.16171      23.32534 
1 1 1 -32 7  1  o 40.43890 13.34173  0.1326730      7.438750  0.6269874      8.851322  -1.056020      13.72592  38.29328 17.46197 42.58451 20.17639 -4.291233      26.68346 
1 1 1 -32 7  2  o 36.66240 12.60420  -8.776535      8.428536  -11.02159      10.79565  -5.271739      13.48861  33.36750 16.31129 39.95729 19.21992 -6.589787      25.20840 
1 1 1 -32 7  3  o 45.01733 15.54354  -3.614323      12.19450  3.411370       23.08953  -6.332079      14.36070  49.77245 24.22602 40.26221 19.48092 9.510242       31.08708 
1 1 1 -32 7  4  o 38.38155 12.89175  -2.646492      7.499691  -2.891750      9.068486  -2.115766      13.34006  35.44712 16.67417 41.31598 19.66624 -5.868866      25.78350 
1 1 1 -32 7  5  o 61.31122 20.03003  17.07186       8.450418  17.07186       8.450418  0.000000       0.000000  61.31122 20.03003 ?        ?        ?              ?        
1 1 1 -32 7  6  o 32.26935 14.57049  -0.6402575E-01 5.979592  -0.6402575E-01 5.979592  0.000000       0.000000  32.26935 14.57049 ?        ?        ?              ?        
1 1 1 -32 7  7  o 53.69136 15.10196  12.53753       6.575713  9.679828       7.668205  20.47817       12.78241  47.86897 18.62856 59.51376 23.77508 -11.64479      30.20393 
1 1 1 -32 7  8  f 41.47511 12.94130  4.853763       5.740642  4.656410       6.635257  5.441189       11.44753  39.22235 16.53967 43.72787 19.90849 -4.505527      25.88259 
1 1 1 -32 8  1  o 46.15778 14.11377  8.540794       7.155758  9.296658       10.03176  7.757808       10.21014  46.98290 20.09353 45.33266 19.82532 1.650246       28.22753 
1 1 1 -32 8  2  o 40.92573 17.87396  4.835197       8.274322  4.835197       8.274322  0.000000       0.000000  40.92573 17.87396 ?        ?        ?              ?        
1 1 1 -31 0  1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -31 0  2  o 150.0701 24.15615  79.08978       19.99578  79.08978       19.99578  0.000000       0.000000  150.0701 24.15615 150.0701 24.15615 -0.000000      0.000000 
1 1 1 -31 0  3  o 107.3495 24.12166  42.34781       13.51684  42.34781       13.51684  0.000000       0.000000  107.3495 24.12166 107.3495 24.12166 -0.000000      0.000000 
1 1 1 -31 0  4  o 107.0345 23.95401  42.08017       13.38981  42.08017       13.38981  0.000000       0.000000  107.0345 23.95401 107.0345 23.95401 -0.000000      0.000000 
1 1 1 -31 0  5  o 81.49339 25.73571  32.77898       11.62990  32.17102       12.33337  37.65692       34.93509  89.51920 26.48941 73.46758 44.13184 -0.000000      0.000000 
1 1 1 -31 0  6  o 58.49042 38.21643  15.49713       32.86372  0.000000       0.000000  15.49713       32.86372  58.49042 38.21643 58.49042 38.21643 -0.000000      0.000000 
1 1 1 -31 0  7  o 66.40318 43.79708  28.38819       44.71887  0.000000       0.000000  28.38819       44.71887  66.40318 43.79708 66.40318 43.79708 -0.000000      0.000000 
1 1 1 -31 0  8  o 68.42648 41.96671  33.09977       33.01934  0.000000       0.000000  33.09977       33.01934  68.42648 41.96671 68.42648 41.96671 -0.000000      0.000000 
1 1 1 -31 0  9  o 56.83362 39.04538  8.947631       43.13089  0.000000       0.000000  8.947631       43.13089  56.83362 39.04538 56.83362 39.04538 -0.000000      0.000000 
1 1 1 -31 0  10 o 57.49144 38.96743  15.61361       39.94955  0.000000       0.000000  15.61361       39.94955  57.49144 38.96743 57.49144 38.96743 -0.000000      0.000000 
1 1 1 -31 0  11 o 43.05037 30.92547  -28.46572      38.32352  0.000000       0.000000  -28.46572      38.32352  43.05037 30.92547 43.05037 30.92547 -0.000000      0.000000 
1 1 1 -31 0  12 o 50.81813 24.20029  -7.741347      9.054038  -12.45607      9.376851  57.21831       34.80573  21.77204 15.58435 79.86421 45.82296 -0.000000      0.000000 
1 1 1 -31 0  13 o 36.25425 26.22655  -31.33704      29.93114  0.000000       0.000000  -31.33704      29.93114  36.25425 26.22655 36.25425 26.22655 -0.000000      0.000000 
1 1 1 -31 0  14 o 34.32120 24.53755  -17.55696      22.97271  0.000000       0.000000  -17.55696      22.97271  34.32120 24.53755 34.32120 24.53755 -0.000000      0.000000 
1 1 1 -31 0  15 o 45.64508 29.71953  12.80937       19.61847  0.000000       0.000000  12.80937       19.61847  45.64508 29.71953 45.64508 29.71953 -0.000000      0.000000 
1 1 1 -31 0  16 o 29.17390 21.20807  -26.81246      20.88982  0.000000       0.000000  -26.81246      20.88982  29.17390 21.20807 29.17390 21.20807 -0.000000      0.000000 
1 1 1 -31 0  17 o 88.43460 38.50887  54.73835       21.12275  0.000000       0.000000  54.73835       21.12275  88.43460 38.50887 88.43460 38.50887 -0.000000      0.000000 
1 1 1 -31 1  1  o 121.3387 15.90125  53.80237       11.10809  54.41639       16.00938  53.23235       15.42531  121.6759 22.83887 121.0016 22.13109 0.6742325      31.80250 
1 1 1 -31 1  2  o 107.6584 23.06369  43.05077       14.40276  43.05077       14.40276  0.000000       0.000000  107.6584 23.06369 ?        ?        ?              ?        
1 1 1 -31 1  3  o 105.3925 15.95519  41.02416       9.766310  46.35740       14.01360  35.98764       13.61818  113.2163 21.48227 97.56866 23.59628 15.64768       31.91038 
1 1 1 -31 1  4  o 85.46664 22.20804  27.24607       11.45490  0.000000       0.000000  27.24607       11.45490  ?        ?        85.46664 22.20804 ?              ?        
1 1 1 -31 1  5  o 113.7188 20.52616  46.35857       13.44635  0.000000       0.000000  46.35857       13.44635  ?        ?        113.7188 20.52616 ?              ?        
1 1 1 -31 1  6  o 62.11913 21.89500  13.83196       10.11625  0.000000       0.000000  13.83196       10.11625  ?        ?        62.11913 21.89500 ?              ?        
1 1 1 -31 1  7  o 80.41785 22.27604  24.66564       11.08186  0.000000       0.000000  24.66564       11.08186  ?        ?        80.41785 22.27604 ?              ?        
1 1 1 -31 1  8  o 107.0086 27.40531  74.27168       26.92879  31.57888       40.36654  108.5072       36.14786  78.43246 36.31735 135.5848 41.05184 -57.15235      54.81062 
1 1 1 -31 1  9  o 60.78296 19.42041  7.400723       9.313131  6.109931       9.726551  21.62391       32.28712  49.40244 20.36431 72.16348 33.07423 -22.76103      38.84083 
1 1 1 -31 1  10 o 44.31746 15.52354  -8.480895      9.307303  -5.871828      9.728252  -36.68670      31.98610  37.02377 17.36897 51.61116 25.73402 -14.58739      31.04708 
1 1 1 -31 1  11 o 56.05499 18.76130  5.255934       9.313403  5.329754       9.544336  3.785602       42.59570  47.33383 19.89185 64.77615 31.81604 -17.44232      37.52261 
1 1 1 -31 1  12 o 43.73177 18.24484  4.507262       7.941279  4.507262       7.941279  0.000000       0.000000  43.73177 18.24484 ?        ?        ?              ?        
1 1 1 -31 1  13 o 43.49543 16.12954  -14.65438      8.549500  -15.42408      8.771152  0.000000       38.27182  28.35870 14.02527 58.63215 29.05065 -30.27345      32.25908 
1 1 1 -31 1  14 o 60.43230 16.75669  16.71308       7.877656  17.82492       8.036324  -10.61275      39.84023  66.17640 19.18756 54.68819 27.47696 11.48820       33.51337 
1 1 1 -31 1  15 o 53.63225 26.83637  0.1488303E-02  36.16452  0.000000       0.000000  0.1488303E-02  36.16452  ?        ?        53.63225 26.83637 ?              ?        
1 1 1 -31 1  16 o 48.53067 22.71754  -3.476330      14.95867  6.699049       16.48769  -50.82997      35.56813  48.53067 22.71754 ?        ?        ?              ?        
1 1 1 -31 1  17 o 55.40010 27.23172  29.19667       31.39370  0.000000       0.000000  29.19667       31.39370  ?        ?        55.40010 27.23172 ?              ?        
1 1 1 -31 2  1  o 99.27234 15.57959  36.81566       9.683047  19.32194       13.50278  55.33607       13.89336  71.10577 25.27060 127.4389 18.22884 -56.33312      31.15917 
1 1 1 -31 2  2  o 48.45358 14.09638  4.351068       6.901247  9.014469       9.100368  -1.960608      10.58717  54.00413 20.47707 42.90304 19.37838 11.10109       28.19276 
1 1 1 -31 2  3  o 117.2184 18.52475  47.08767       12.98657  47.08767       12.98657  0.000000       0.000000  117.2184 18.52475 ?        ?        ?              ?        
1 1 1 -31 2  4  o 103.3607 17.93145  54.56054       15.15860  -9.510412      31.90941  73.23370       17.22650  62.17691 29.81693 144.5444 19.92734 -82.36751      35.86291 
1 1 1 -31 2  5  o 147.6395 21.88714  79.07680       19.32582  0.000000       0.000000  79.07680       19.32582  ?        ?        147.6395 21.88714 ?              ?        
1 1 1 -31 2  6  f 45.08073 18.17394  4.782226       7.543671  0.000000       0.000000  4.782226       7.543671  ?        ?        45.08073 18.17394 ?              ?        
1 1 1 -31 2  7  o 113.4018 15.23509  47.93459       9.881452  44.17955       15.32972  50.60393       12.92496  105.6560 24.70234 121.1477 17.83889 -15.49174      30.47018 
1 1 1 -31 2  8  o 56.57669 15.30092  9.416668       7.143821  16.84662       11.74573  5.054654       8.999755  65.94810 23.55511 47.20528 19.53533 18.74282       30.60183 
1 1 1 -31 2  9  o 121.6109 15.58974  54.64800       10.97977  68.57220       17.09668  44.87376       14.32412  136.1182 21.00145 107.1036 23.04559 29.01456       31.17948 
1 1 1 -31 2  10 o 66.93320 18.62370  18.93769       10.15189  20.65240       10.79639  5.848466       29.82911  71.43951 22.57632 62.42689 29.62564 9.012627       37.24740 
1 1 1 -31 2  11 o 52.39188 18.13674  -5.672776      10.07703  -9.004536      10.63563  23.56896       31.50852  36.20310 17.32225 68.58067 31.87012 -32.37757      36.27348 
1 1 1 -31 2  12 o 58.43100 16.63260  13.95326       10.03323  19.61084       10.59089  -35.56492      31.33280  67.91611 22.43526 48.94588 24.56080 18.97023       33.26521 
1 1 1 -31 2  13 f 119.1680 24.18229  81.41651       16.87204  72.49087       19.40418  109.0774       34.15925  124.4652 26.85579 113.8709 40.22312 10.59435       48.36458 
1 1 1 -31 2  14 o 53.82560 14.91593  12.55658       8.123566  17.22871       8.453797  -43.76487      29.35159  63.87673 19.94687 43.77448 22.18248 20.10225       29.83186 
1 1 1 -31 2  15 o 75.80678 18.15275  34.65400       10.41147  34.82594       11.13478  33.45810       29.36597  89.35944 21.16166 62.25411 29.50039 27.10534       36.30550 
1 1 1 -31 2  16 o 45.01051 22.64104  -17.49237      27.45314  0.000000       0.000000  -17.49237      27.45314  ?        ?        45.01051 22.64104 ?              ?        
1 1 1 -31 3  1  o 61.51923 16.45175  12.07459       8.403899  19.08770       12.85267  6.836909       11.10728  70.30784 24.68785 52.73063 21.75201 17.57721       32.90349 
1 1 1 -31 3  2  o 58.02450 16.14338  10.49838       8.410254  5.741493       13.02029  13.90406       11.01694  53.65581 22.91810 62.39320 22.74193 -8.737389      32.28675 
1 1 1 -31 3  3  o 71.66042 20.39806  18.89295       9.161267  0.000000       0.000000  18.89295       9.161267  ?        ?        71.66042 20.39806 ?              ?        
1 1 1 -31 3  4  o 77.41441 20.90399  13.91800       17.19478  -25.82704      24.03954  55.55300       24.60447  49.19314 24.10928 105.6357 34.15625 -56.44253      41.80798 
1 1 1 -31 3  5  o 95.08440 15.96479  45.34595       11.40973  -3.599540      24.75384  58.54987       12.85694  58.28070 27.45561 131.8881 16.29993 -73.60741      31.92959 
1 1 1 -31 3  6  o 71.85201 21.31880  19.57859       9.821715  0.000000       0.000000  19.57859       9.821715  ?        ?        71.85201 21.31880 ?              ?        
1 1 1 -31 3  7  o 56.10191 12.92328  8.565776       6.276092  20.86183       8.763624  -4.380232      8.992260  75.24735 19.36147 36.95647 17.12245 38.29089       25.84656 
1 1 1 -31 3  8  o 49.39382 17.19289  -3.762355      8.292485  -4.025054      8.577104  0.1174000E-04  32.45947  36.20921 16.75728 62.57843 30.02625 -26.36921      34.38578 
1 1 1 -31 3  9  o 58.34625 18.78793  7.582019       9.000791  7.051515       9.340835  14.47294       33.66511  49.64864 20.15020 67.04386 31.71616 -17.39523      37.57586 
1 1 1 -31 3  10 o 79.28777 17.77704  30.81981       10.15500  34.14826       11.27353  16.49913       23.38410  94.13728 20.59661 64.43824 28.98055 29.69904       35.55408 
1 1 1 -31 3  11 o 58.54920 17.97353  11.94818       8.955937  12.57661       9.291711  3.721508       33.61861  56.93588 20.86527 60.16252 29.27167 -3.226635      35.94705 
1 1 1 -31 3  12 f 51.97823 16.67319  7.289918       7.978227  8.205187       8.220460  -7.557416      33.10899  48.83117 19.20519 55.12530 27.26062 -6.294136      33.34637 
1 1 1 -31 3  13 o 51.62742 16.13226  9.000750       8.615005  11.38913       8.912882  -24.94994      33.60398  53.30094 20.25190 49.95390 25.11691 3.347034       32.26451 
1 1 1 -31 3  14 o 69.94661 18.14023  23.42212       7.942016  22.23458       8.181207  42.84505       33.08645  74.13760 18.50868 65.75562 31.20417 8.381981       36.28046 
1 1 1 -31 3  15 o 54.74024 14.32339  15.01396       7.436161  18.68934       7.736112  -29.64405      26.96628  66.50359 18.67992 42.97689 21.71863 23.52670       28.64679 
1 1 1 -31 3  16 o 50.82798 16.37294  8.066125       6.251494  6.505446       6.436527  34.04609       26.26118  42.29513 16.87942 59.36084 28.06026 -17.06570      32.74588 
1 1 1 -31 4  1  o 101.7463 17.97379  40.80883       10.67670  47.15857       17.30947  36.90948       13.56443  106.1918 27.14984 97.30074 23.56088 8.891106       35.94759 
1 1 1 -31 4  2  o 62.94786 16.16744  13.96259       7.878226  19.46496       12.12521  9.942625       10.36395  70.27454 24.01383 55.62119 21.65366 14.65335       32.33489 
1 1 1 -31 4  3  o 78.79048 15.30588  29.01109       8.998029  -6.941321      23.26667  35.33394       9.757229  55.08444 26.14799 102.4965 15.91736 -47.41208      30.61176 
1 1 1 -31 4  4  o 86.20902 20.43171  27.64190       10.37330  0.000000       0.000000  27.64190       10.37330  ?        ?        86.20902 20.43171 ?              ?        
1 1 1 -31 4  5  o 72.32637 16.90632  22.09007       8.678361  13.89362       17.53812  24.74776       9.986714  63.52867 26.84506 81.12408 20.55814 -17.59541      33.81264 
1 1 1 -31 4  6  o 79.35338 18.69670  26.33460       8.833113  26.34493       9.343244  26.24769       27.10297  84.95033 18.87994 73.75643 32.27715 11.19389       37.39340 
1 1 1 -31 4  7  o 63.59455 17.40928  14.76779       7.830885  14.75337       8.397865  14.86390       21.67970  62.56335 19.92618 64.62575 28.55310 -2.062397      34.81856 
1 1 1 -31 4  8  f 46.46778 14.29687  3.808058       7.194281  8.175647       7.563472  -37.68207      23.31164  49.69350 18.70882 43.24207 21.62365 6.451439       28.59374 
1 1 1 -31 4  9  o 62.09829 18.26540  10.46844       7.642720  7.799636       8.108899  31.69770       22.87024  49.11307 19.14426 75.08351 31.11264 -25.97044      36.53080 
1 1 1 -31 4  10 o 61.79440 18.37481  8.671447       7.724657  4.787895       8.208564  38.72680       22.83566  44.30484 18.52218 79.28397 31.74058 -34.97913      36.74963 
1 1 1 -31 4  11 o 46.37354 15.92221  -5.265988      7.868063  -8.206419      8.372888  16.93617       23.00739  31.55609 15.16978 61.19098 27.99902 -29.63488      31.84443 
1 1 1 -31 4  12 o 71.77071 17.77724  22.51900       7.523509  21.23672       7.902833  34.92267       24.57912  73.77950 18.05684 69.76191 30.62796 4.017593       35.55448 
1 1 1 -31 4  13 o 46.43636 14.89917  5.472858       7.172845  6.788832       7.510502  -8.183326      24.19413  44.86359 18.11723 48.00912 23.65812 -3.145527      29.79833 
1 1 1 -31 4  14 o 41.81446 17.30743  5.447466       7.065839  5.447466       7.065839  0.000000       0.000000  41.81446 17.30743 ?        ?        ?              ?        
1 1 1 -31 4  15 o 57.10779 15.75742  17.20921       7.619856  18.03742       7.886715  5.588511       29.54225  63.87985 19.13801 50.33572 25.03841 13.54412       31.51484 
1 1 1 -31 5  1  o 70.14561 16.51858  19.97892       8.042609  18.17035       13.85940  20.89717       9.875468  66.82494 25.28670 73.46629 21.26115 -6.641342      33.03715 
1 1 1 -31 5  2  o 41.72475 13.21819  -0.6063404     6.822600  -2.997139      9.353152  2.112371       9.973970  38.69048 17.75802 44.75903 19.58405 -6.068546      26.43638 
1 1 1 -31 5  3  o 58.49816 16.45018  11.36959       7.643432  13.26606       16.42814  10.84564       8.634972  61.67134 26.01665 55.32498 20.13870 6.346359       32.90036 
1 1 1 -31 5  4  o 56.44619 17.09282  9.129629       10.19498  11.38546       12.46935  4.581046       17.70632  57.65990 23.32335 55.23248 24.99358 2.427429       34.18563 
1 1 1 -31 5  5  o 67.27061 28.08027  19.55314       18.82538  0.000000       0.000000  19.55314       18.82538  ?        ?        67.27061 28.08027 ?              ?        
1 1 1 -31 5  6  o 61.58534 20.63484  14.66542       8.951262  14.66542       8.951262  0.000000       0.000000  61.58534 20.63484 ?        ?        ?              ?        
1 1 1 -31 5  7  o 52.17966 16.08388  3.771400       7.017300  0.8801624      7.646163  19.21080       17.66920  38.75066 17.04613 65.60867 27.27993 -26.85802      32.16776 
1 1 1 -31 5  8  o 61.36871 16.63808  13.60738       6.759242  12.75886       7.234558  19.43568       18.96055  57.96597 18.49809 64.77145 27.66086 -6.805481      33.27616 
1 1 1 -31 5  9  o 63.60894 16.78205  7.370814       5.769580  3.527455       6.082416  41.87656       18.22495  39.11901 16.11203 88.09888 29.44405 -48.97987      33.56411 
1 1 1 -31 5  10 o 48.63409 14.81726  7.193037       6.829960  9.117551       7.176961  -11.27774      22.23426  49.67573 18.31760 47.59245 23.29529 2.083279       29.63453 
1 1 1 -31 5  11 o 62.28561 17.34666  12.11235       6.720202  8.618622       7.174919  37.08424       19.18218  48.22665 18.20728 76.34457 29.53171 -28.11793      34.69333 
1 1 1 -31 5  12 o 44.85388 14.78523  1.359097       6.878215  -0.6847687     7.453595  13.08506       17.85311  35.12416 16.01962 54.58361 24.85527 -19.45945      29.57047 
1 1 1 -31 5  13 o 39.16560 13.20109  -0.7984597     6.477959  -0.4755985     7.009982  -2.686523      16.95186  34.12394 15.55264 44.20726 21.33518 -10.08332      26.40217 
1 1 1 -31 5  14 o 39.98896 12.60452  2.848559       6.430463  7.275042       6.863348  -28.95835      18.39786  43.93503 17.46270 36.04288 18.18104 7.892143       25.20905 
1 1 1 -31 6  1  o 100.5290 26.53252  45.15658       16.18516  45.15658       16.18516  0.000000       0.000000  100.5290 26.53252 ?        ?        ?              ?        
1 1 1 -31 6  2  o 61.81020 21.45193  15.18056       9.690668  15.18056       9.690668  0.000000       0.000000  61.81020 21.45193 ?        ?        ?              ?        
1 1 1 -31 6  3  o 49.29639 21.17010  5.797602       11.21827  5.797602       11.21827  0.000000       0.000000  49.29639 21.17010 ?        ?        ?              ?        
1 1 1 -31 6  4  o 69.41183 14.52369  8.178420       7.152133  -3.502637      8.206849  45.06385       14.58354  35.26086 16.34418 103.5628 24.01287 -68.30194      29.04738 
1 1 1 -31 6  5  o 62.66376 16.14511  15.34955       8.285806  24.49932       12.22839  7.582728       11.26643  74.43151 24.08087 50.89602 21.51209 23.53549       32.29021 
1 1 1 -31 6  6  o 57.74171 23.95313  13.14984       13.57723  0.000000       0.000000  13.14984       13.57723  ?        ?        57.74171 23.95313 ?              ?        
1 1 1 -31 6  7  o 54.58537 14.59106  11.39815       5.958698  11.94911       6.572855  8.856394       14.11768  56.02805 17.60349 53.14268 23.27474 2.885372       29.18213 
1 1 1 -31 6  8  o 52.29405 14.96143  9.057880       5.878083  8.246570       6.400791  13.42546       14.85116  47.74496 17.34497 56.84314 24.38299 -9.098186      29.92287 
1 1 1 -31 6  9  o 46.13988 14.68083  1.458986       5.556064  -0.8308263     5.926450  18.07943       15.96673  32.09799 14.49821 60.18177 25.53252 -28.08379      29.36167 
1 1 1 -31 6  10 o 44.74310 14.48146  -2.146104      5.068510  -4.900201      5.340915  22.80550       16.07590  26.06576 12.41725 63.42044 26.16606 -37.35469      28.96292 
1 1 1 -31 6  11 o 77.79835 16.78151  20.46616       6.621747  14.98703       7.178404  51.74031       17.15003  60.01377 18.32141 95.58292 28.12120 -35.56914      33.56302 
1 1 1 -31 6  12 o 35.06400 15.47712  1.507247       6.354780  1.507247       6.354780  0.000000       0.000000  35.06400 15.47712 ?        ?        ?              ?        
1 1 1 -31 6  13 o 46.12710 13.89468  8.413836       6.437013  9.709798       7.090382  2.338246       15.35209  47.96856 18.10215 44.28563 21.08460 3.682930       27.78935 
1 1 1 -31 7  1  o 42.69938 14.20732  -3.385323      9.285773  -2.173920      12.29982  -4.990829      14.15990  42.43064 19.78256 42.96811 20.39712 -0.5374680     28.41465 
1 1 1 -31 7  2  o 49.24973 20.57725  7.743049       10.12263  7.743049       10.12263  0.000000       0.000000  49.24973 20.57725 ?        ?        ?              ?        
1 1 1 -31 7  3  o 33.25617 16.13878  -10.79675      10.04489  -10.79675      10.04489  0.000000       0.000000  33.25617 16.13878 ?        ?        ?              ?        
1 1 1 -31 7  4  o 50.36623 15.09256  7.966035       6.891658  7.432716       7.751178  9.978616       15.05743  46.92477 18.58724 53.80768 23.78353 -6.882904      30.18513 
1 1 1 -31 7  5  o 38.62275 12.77715  -2.235948      6.750548  -1.927945      7.991525  -3.003152      12.61269  35.45753 16.32597 41.78796 19.65924 -6.330421      25.55431 
1 1 1 -31 7  6  o 39.82497 12.83768  0.6639567      6.218088  0.9192205      7.315028  -0.8913480E-03 11.80545  37.00729 16.45635 42.64264 19.70819 -5.635342      25.67536 
1 1 1 -31 7  7  o 58.20388 17.00938  16.39899       9.648820  15.32118       14.63985  17.22674       12.82963  56.93038 24.30885 59.47739 23.79823 -2.547012      34.01876 
1 1 1 -31 7  8  o 36.12581 11.26417  1.487460       4.724305  4.779631       4.984219  -27.63152      14.82327  38.88560 15.05025 33.36602 16.76355 5.519581       22.52835 
1 1 1 -31 7  9  o 37.36020 12.27181  -7.776485      4.905112  -12.41168      5.414618  13.43386       11.58265  20.93338 10.46094 53.78701 22.20265 -32.85364      24.54362 
1 1 1 -31 7  10 o 29.71997 14.44618  -8.544367      8.136242  -8.544367      8.136242  0.000000       0.000000  29.71997 14.44618 ?        ?        ?              ?        
1 1 1 -31 7  11 o 72.59650 18.56486  22.53235       8.092119  22.53235       8.092119  0.000000       0.000000  72.59650 18.56486 ?        ?        ?              ?        
1 1 1 -31 8  1  o 76.38786 15.34533  25.13618       7.362479  18.64651       9.453654  35.13972       11.73723  64.16308 21.19657 88.61263 22.19509 -24.44955      30.69066 
1 1 1 -31 8  2  o 48.09537 18.51029  8.892493       7.506518  8.892493       7.506518  0.000000       0.000000  48.09537 18.51029 ?        ?        ?              ?        
1 1 1 -31 8  3  o 39.30964 17.03927  3.126203       7.402129  3.126203       7.402129  0.000000       0.000000  39.30964 17.03927 ?        ?        ?              ?        
1 1 1 -31 8  4  o 32.85676 14.72966  0.3519646E-01  5.988086  0.3519646E-01  5.988086  0.000000       0.000000  32.85676 14.72966 ?        ?        ?              ?        
1 1 1 -31 8  5  o 37.94174 12.33622  0.4840569      6.056109  3.815316       6.534610  -19.79571      16.12304  38.85349 16.40053 37.02998 18.43237 1.823509       24.67245 
1 1 1 -31 8  6  o 37.19016 12.66212  -2.566780      6.158729  -2.493996      6.701456  -2.962318      15.62233  31.42735 14.63563 42.95296 20.66677 -11.52561      25.32424 
1 1 1 -31 8  7  o 38.12279 13.15571  -11.16566      9.605101  2.045371       14.42197  -21.69680      12.87638  44.34296 20.91004 31.90262 15.97062 12.44034       26.31142 
1 1 1 -31 8  8  f 66.32607 18.37833  28.68850       10.79362  24.48961       15.60349  32.54132       14.94667  61.20250 25.55747 71.44964 26.41720 -10.24714      36.75667 
1 1 1 -31 8  9  o 49.97531 14.72427  11.60410       8.007908  16.90964       9.972756  1.973948       13.43591  57.34104 21.50344 42.60958 20.12009 14.73146       29.44853 
1 1 1 -31 9  1  o 59.31615 13.98422  13.71508       6.036272  6.414740       7.451283  27.65269       10.29564  42.70660 17.73284 75.92571 21.62823 -33.21911      27.96844 
1 1 1 -31 9  2  o 37.82578 11.53880  2.054131       5.330074  7.619624       6.725301  -7.346228      8.740417  44.31154 17.38910 31.34002 15.17217 12.97152       23.07760 
1 1 1 -31 9  3  o 42.65694 12.60209  6.039601       5.005684  5.117471       5.962075  8.242352       9.214766  39.50806 16.07440 45.80582 19.41299 -6.297768      25.20417 
1 1 1 -31 9  4  o 30.28620 14.10715  -2.142256      6.231435  -2.142256      6.231435  0.000000       0.000000  30.28620 14.10715 ?        ?        ?              ?        
1 1 1 -30 0  1  o 83.05461 45.53580  43.13449       32.47057  0.000000       0.000000  43.13449       32.47057  83.05461 45.53580 83.05461 45.53580 -0.000000      0.000000 
1 1 1 -30 0  2  o 50.37744 34.38277  -5.649787      32.23753  0.000000       0.000000  -5.649787      32.23753  50.37744 34.38277 50.37744 34.38277 -0.000000      0.000000 
1 1 1 -30 0  3  o 45.06031 31.77432  -24.50020      34.07203  0.000000       0.000000  -24.50020      34.07203  45.06031 31.77432 45.06031 31.77432 -0.000000      0.000000 
1 1 1 -30 0  4  o 71.25451 41.36074  30.06660       28.87442  0.000000       0.000000  30.06660       28.87442  71.25451 41.36074 71.25451 41.36074 -0.000000      0.000000 
1 1 1 -30 0  5  o 44.98825 17.20141  9.536227       5.843207  11.36868       5.930363  -51.43628      34.20829  51.45652 20.14270 38.51997 27.88953 -0.000000      0.000000 
1 1 1 -30 0  6  o 45.98840 20.73393  7.508201       6.867972  8.397596       6.956164  -26.90174      43.26776  41.95597 21.63620 50.02082 35.37595 -0.000000      0.000000 
1 1 1 -30 0  7  o 46.81669 23.06195  1.254997       10.05190  0.9260832      10.33720  6.968179       43.08252  33.45289 21.70303 60.18048 40.69881 -0.000000      0.000000 
1 1 1 -30 0  8  o 121.8175 29.15947  79.78505       19.86063  84.04358       22.19049  62.64007       44.52523  153.1224 26.64976 90.51252 51.87378 -0.000000      0.000000 
1 1 1 -30 0  9  o 58.08163 24.61026  15.04911       10.53520  14.94607       10.92937  16.40078       39.58557  54.27295 27.31176 61.89030 40.94785 -0.000000      0.000000 
1 1 1 -30 0  10 o 68.17585 27.48130  11.03262       9.085406  7.585479       9.375859  64.09788       36.78637  40.70440 23.59432 95.64730 49.64066 -0.000000      0.000000 
1 1 1 -30 0  11 o 40.60314 19.04982  4.293164       8.439570  6.139877       8.710645  -24.00009      34.09511  37.74923 22.34506 43.45705 30.85904 -0.000000      0.000000 
1 1 1 -30 0  12 o 86.58972 21.34883  42.30599       11.95625  47.13868       13.12103  18.65484       29.02682  115.2811 21.12697 57.89833 37.10447 -0.000000      0.000000 
1 1 1 -30 0  13 o 86.35674 40.46826  45.30426       23.40355  0.000000       0.000000  45.30426       23.40355  86.35674 40.46826 86.35674 40.46826 -0.000000      0.000000 
1 1 1 -30 0  14 o 42.08080 28.42202  1.185786       20.88600  0.000000       0.000000  1.185786       20.88600  42.08080 28.42202 42.08080 28.42202 -0.000000      0.000000 
1 1 1 -30 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -30 0  16 o 53.96849 32.20947  20.37070       18.36641  0.000000       0.000000  20.37070       18.36641  53.96849 32.20947 53.96849 32.20947 -0.000000      0.000000 
1 1 1 -30 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -30 0  18 o 30.48985 21.28529  -5.269161      14.18794  0.000000       0.000000  -5.269161      14.18794  30.48985 21.28529 30.48985 21.28529 -0.000000      0.000000 
1 1 1 -30 0  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -30 1  1  o 51.40628 20.28514  6.631103       9.199415  0.000000       0.000000  6.631103       9.199415  ?        ?        51.40628 20.28514 ?              ?        
1 1 1 -30 1  2  o 78.05350 24.75610  15.68672       23.81367  9.276944       38.83733  19.54853       30.14559  77.29512 35.73152 78.81187 34.27414 -1.516747      49.51220 
1 1 1 -30 1  3  o 73.01364 23.48629  8.030232       22.41432  8.999651       32.98700  7.198742       30.55033  74.16699 33.77777 71.86028 32.64176 2.306709       46.97257 
1 1 1 -30 1  4  o 91.11978 18.31050  35.11198       9.372448  37.48412       9.856920  12.74474       30.26755  107.7523 15.29566 74.48726 33.27372 33.26505       36.62100 
1 1 1 -30 1  5  o 49.40645 17.73927  7.397718       6.669901  7.397718       6.669901  0.000000       0.000000  49.40645 17.73927 ?        ?        ?              ?        
1 1 1 -30 1  6  o 54.40172 18.20845  -2.020516      10.11357  -1.199545      10.67316  -9.239555      31.64966  44.32445 19.78229 64.47899 30.57534 -20.15454      36.41689 
1 1 1 -30 1  7  o 138.8456 13.30144  65.69083       10.85688  61.30112       16.49196  69.04825       14.42306  132.9894 20.73524 144.7018 16.66623 -11.71237      26.60288 
1 1 1 -30 1  8  o 46.13994 13.46706  3.878558       6.065020  5.733345       8.606523  2.048806       8.548242  48.71227 19.49146 43.56762 18.58844 5.144653       26.93413 
1 1 1 -30 1  9  o 106.0228 13.60771  39.37153       8.310602  39.26299       11.73523  39.48074       11.77078  105.8748 19.24208 106.1708 19.24634 -0.2959747     27.21542 
1 1 1 -30 1  10 o 113.1828 14.00486  45.32785       9.204870  46.96003       12.52589  43.41158       13.57228  117.4645 17.83018 108.9012 21.60161 8.563332       28.00973 
1 1 1 -30 1  11 o 95.09900 20.09826  43.20471       12.06190  45.15198       12.62049  22.65641       40.99691  114.0919 18.49588 76.10608 35.68840 37.98583       40.19652 
1 1 1 -30 1  12 o 71.96097 22.48763  7.708385       7.721399  5.189601       7.868369  73.24940       40.13710  45.81523 18.52899 98.10671 40.98110 -52.29148      44.97526 
1 1 1 -30 1  13 o 61.37456 20.71744  0.7992775      7.539557  -1.449068      7.690429  56.42123       38.25095  36.63636 16.53482 86.11275 37.99276 -49.47639      41.43489 
1 1 1 -30 1  14 o 85.82273 18.60795  33.97389       8.968733  34.07584       9.249322  32.36977       36.69061  99.48572 15.54543 72.15974 33.81365 27.32597       37.21590 
1 1 1 -30 1  15 o 52.96590 18.08850  -1.631251      15.75879  1.529412       17.76563  -13.29802      34.13240  50.92325 23.75316 55.00854 27.28669 -4.085285      36.17701 
1 1 1 -30 1  16 o 54.71412 18.33782  7.511649       14.20869  7.249571       15.88086  8.563231       31.81126  51.81820 23.53651 57.61003 28.12714 -5.791840      36.67565 
1 1 1 -30 1  17 o 56.02668 18.79918  10.77623       13.53370  4.756238       15.03750  36.43939       31.04792  48.05350 22.22090 63.99986 30.32933 -15.94636      37.59837 
1 1 1 -30 1  18 o 39.52442 19.10160  -5.836292      13.70590  -5.836292      13.70590  0.000000       0.000000  39.52442 19.10160 ?        ?        ?              ?        
1 1 1 -30 1  19 o 42.11914 14.43528  -2.270764      10.51889  -6.827095      13.04937  6.182477       17.77435  37.39141 18.20252 46.84686 22.40932 -9.455448      28.87056 
1 1 1 -30 2  1  o 83.50600 19.57807  24.32746       9.607780  0.000000       0.000000  24.32746       9.607780  ?        ?        83.50600 19.57807 ?              ?        
1 1 1 -30 2  2  o 136.0424 16.66978  60.60077       13.56284  0.000000       0.000000  60.60077       13.56284  ?        ?        136.0424 16.66978 ?              ?        
1 1 1 -30 2  3  o 111.5898 13.96419  43.79326       8.956644  16.32665       12.10477  77.02528       13.31472  68.10164 23.95617 155.0780 14.35607 -86.97641      27.92839 
1 1 1 -30 2  4  o 121.1901 22.13179  62.94381       13.65413  63.79028       14.72813  57.76672       36.42377  138.5995 17.76805 103.7807 40.54086 34.81879       44.26358 
1 1 1 -30 2  5  o 103.4402 22.33743  40.47880       11.70032  38.61084       12.42725  55.05886       34.71928  104.8045 20.56108 102.0760 39.66213 2.728447       44.67485 
1 1 1 -30 2  6  o 48.62113 17.09554  -6.856850      8.411045  -5.764803      8.668639  -24.41686      34.76105  35.84245 16.67635 61.39981 29.84844 -25.55736      34.19108 
1 1 1 -30 2  7  o 60.75866 20.26725  -1.658519      8.972182  -3.755430      9.280687  28.31809       35.08984  38.92524 17.80060 82.59209 36.41682 -43.66685      40.53450 
1 1 1 -30 2  8  o 60.52415 18.45681  8.839345       8.555321  9.490738       8.941987  1.792281       29.41146  54.88667 20.40521 66.16162 30.76105 -11.27495      36.91361 
1 1 1 -30 2  9  o 76.01730 20.41684  18.80783       8.989344  17.41932       9.428641  32.67561       29.79730  69.01756 20.98149 83.01704 35.03094 -13.99948      40.83368 
1 1 1 -30 2  10 o 124.7374 20.75028  42.33154       10.48906  34.41273       11.07137  111.7264       32.77442  98.09154 19.55837 151.3833 36.60282 -53.29179      41.50056 
1 1 1 -30 2  11 f 126.3193 22.37368  57.29459       12.91332  49.96666       13.90484  103.2490       34.82082  118.6874 19.58912 133.9512 40.23174 -15.26376      44.74736 
1 1 1 -30 2  12 o 96.31443 21.39114  32.33691       9.598864  28.38178       10.11037  68.48418       30.56502  87.59791 19.76811 105.0310 37.94133 -17.43304      42.78227 
1 1 1 -30 2  13 o 47.34531 16.13570  -0.5115271     7.160360  -0.1716806     7.397237  -5.564415      28.52319  37.29503 16.56810 57.39560 27.69371 -20.10057      32.27140 
1 1 1 -30 2  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -30 2  15 o 53.32972 17.43437  6.420949       7.111961  5.942092       7.282991  16.25884       33.01094  44.53588 17.89130 62.12356 29.92875 -17.58768      34.86873 
1 1 1 -30 2  16 o 54.75215 18.10868  9.407287       11.38595  8.837276       12.03534  14.26581       35.13737  50.71423 21.85491 58.79008 28.88009 -8.075851      36.21735 
1 1 1 -30 2  17 o 55.31840 22.65564  14.38674       11.94186  14.38674       11.94186  0.000000       0.000000  55.31840 22.65564 ?        ?        ?              ?        
1 1 1 -30 2  18 o 41.11311 14.39807  -1.064864      7.264379  -0.4765063     7.455901  -12.07782      32.25756  34.61126 15.87440 47.61497 24.02542 -13.00370      28.79613 
1 1 1 -30 3  1  o 32.42693 15.19314  -6.039007      7.403368  0.000000       0.000000  -6.039007      7.403368  ?        ?        32.42693 15.19314 ?              ?        
1 1 1 -30 3  2  o 160.7720 18.22706  86.49639       17.52561  0.000000       0.000000  86.49639       17.52561  ?        ?        160.7720 18.22706 ?              ?        
1 1 1 -30 3  3  o 70.16322 14.42345  16.35287       6.605989  10.16733       8.607828  25.21597       10.30381  56.21094 20.15541 84.11550 20.63742 -27.90456      28.84690 
1 1 1 -30 3  4  o 204.0523 17.90485  151.1733       20.42703  160.7413       35.67950  146.5081       24.91421  201.6705 29.58218 206.4342 20.17991 -4.763702      35.80970 
1 1 1 -30 3  5  o 63.02908 18.88916  8.313533       9.263127  6.520761       10.02839  18.73338       24.17684  51.85918 20.93754 74.19897 31.44551 -22.33979      37.77832 
1 1 1 -30 3  6  f 130.3830 14.39058  60.90218       10.48105  49.67924       15.99700  69.34348       13.87363  115.5001 23.94458 145.2659 15.96908 -29.76584      28.78115 
1 1 1 -30 3  7  o 85.08661 14.82695  26.74788       7.684002  19.35531       11.08520  33.58531       10.66086  72.07251 22.88695 98.10071 18.85581 -26.02820      29.65390 
1 1 1 -30 3  8  o 56.44265 18.42855  3.500474       8.863495  3.788814       9.221305  -0.1673139E-03 32.13026  46.63861 19.57354 66.24670 31.23015 -19.60809      36.85710 
1 1 1 -30 3  9  o 135.5524 24.53510  98.66904       21.92242  110.8523       26.34749  71.25673       39.52114  168.4626 26.15108 102.6422 41.52114 65.82042       49.07020 
1 1 1 -30 3  10 o 97.43037 22.37935  40.67816       12.61917  37.81821       13.69183  56.81511       32.52316  98.71314 23.52569 96.14759 38.07734 2.565552       44.75871 
1 1 1 -30 3  11 o 69.03154 20.88464  10.79650       8.677019  8.007046       9.003330  47.19952       32.52463  51.32096 20.12609 86.74211 36.60072 -35.42115      41.76928 
1 1 1 -30 3  12 o 60.21032 17.41288  12.70733       7.853044  13.96959       8.099315  -7.107343      32.08983  61.10205 19.58022 59.31858 28.80014 1.783466       34.82575 
1 1 1 -30 3  13 o 93.12228 21.48194  30.40938       8.610206  27.13309       8.904326  77.55971       33.77946  86.07558 17.88143 100.1690 39.06596 -14.09339      42.96387 
1 1 1 -30 3  14 o 68.12109 19.57086  8.794243       6.246355  5.883811       6.420084  60.39840       27.03363  43.79184 17.04430 92.45035 35.23585 -48.65851      39.14171 
1 1 1 -30 3  15 o 55.89164 17.93336  7.842105       7.569765  6.029161       7.854072  31.53229       28.39141  44.83416 18.36890 66.94912 30.80593 -22.11496      35.86673 
1 1 1 -30 3  16 o 54.07649 19.07098  12.03383       7.675994  12.03383       7.675994  0.000000       0.000000  54.07649 19.07098 ?        ?        ?              ?        
1 1 1 -30 3  17 o 68.81142 32.14550  58.68950       32.73179  0.000000       0.000000  58.68950       32.73179  ?        ?        68.81142 32.14550 ?              ?        
1 1 1 -30 3  18 o 45.08666 22.48282  -7.635621      24.43739  0.000000       0.000000  -7.635621      24.43739  ?        ?        45.08666 22.48282 ?              ?        
1 1 1 -30 4  1  o 33.98837 15.75095  -4.803779      7.615889  0.000000       0.000000  -4.803779      7.615889  ?        ?        33.98837 15.75095 ?              ?        
1 1 1 -30 4  2  o 110.0935 17.61480  34.32404       8.941773  69.94044       22.79621  27.84770       9.720804  130.7877 29.80764 89.39934 18.77844 41.38832       35.22961 
1 1 1 -30 4  3  o 83.23837 13.47665  24.37439       6.943124  14.73790       9.741384  34.32449       9.898625  64.43445 21.52660 102.0423 16.21991 -37.60786      26.95329 
1 1 1 -30 4  4  o 67.93277 13.87490  17.44338       7.205892  0.7261634      12.22311  26.34820       8.920981  48.38441 21.40534 87.48113 17.65964 -39.09672      27.74980 
1 1 1 -30 4  5  o 74.26389 14.41675  19.84046       6.775289  14.34624       9.422153  25.72325       9.749647  63.48693 21.17027 85.04085 19.57526 -21.55391      28.83351 
1 1 1 -30 4  6  o 86.80438 18.47384  28.00813       8.646297  26.99756       9.404202  33.53044       21.98365  87.74124 18.50388 85.86752 31.98027 1.873718       36.94769 
1 1 1 -30 4  7  o 45.82782 15.20054  -3.769003      8.807272  -1.425185      9.756238  -14.08939      20.47238  41.69031 18.73742 49.96532 23.94022 -8.275009      30.40108 
1 1 1 -30 4  8  o 72.38785 19.04924  18.96941       9.229582  17.75220       10.09955  25.13556       22.73143  68.74338 21.84747 76.03232 31.21190 -7.288940      38.09849 
1 1 1 -30 4  9  o 74.51326 18.57381  22.60658       9.436916  23.06116       10.40469  20.49834       22.40698  77.83681 21.59316 71.18971 30.22716 6.647102       37.14762 
1 1 1 -30 4  10 o 162.6662 18.93193  104.9882       18.00259  90.85435       22.72773  128.7894       29.49339  151.1058 25.14946 174.2266 28.30506 -23.12082      37.86386 
1 1 1 -30 4  11 o 67.84535 19.33428  17.56439       10.10614  16.13492       11.05173  24.86181       24.97053  63.94855 22.84781 71.74216 31.19671 -7.793610      38.66856 
1 1 1 -30 4  12 o 85.34411 19.93368  36.63133       11.82059  37.53291       13.25969  33.14108       26.08916  95.52732 23.39531 75.16090 32.28104 20.36642       39.86736 
1 1 1 -30 4  13 o 59.44986 22.32234  14.40044       10.75338  14.40044       10.75338  0.000000       0.000000  59.44986 22.32234 ?        ?        ?              ?        
1 1 1 -30 4  14 o 43.20642 14.93048  -3.542496      8.637541  -1.275195      9.012181  -29.12462      30.27217  38.14139 17.47845 48.27145 24.21117 -10.13007      29.86097 
1 1 1 -30 4  15 o 35.92908 15.79456  1.270074       6.555133  1.270074       6.555133  0.000000       0.000000  35.92908 15.79456 ?        ?        ?              ?        
1 1 1 -30 4  16 o 48.95181 16.01660  5.984124       5.677299  5.380788       5.788557  21.22824       29.09658  40.65364 16.07546 57.24997 27.70750 -16.59634      32.03320 
1 1 1 -30 4  17 o 55.13895 15.21559  13.35322       5.674538  13.30674       5.799020  14.40111       27.53484  57.67764 16.16322 52.60027 25.78386 5.077370       30.43118 
1 1 1 -30 5  1  o 66.59991 16.02367  16.79242       7.153216  7.943240       18.02654  18.44625       7.793038  60.80775 26.47429 72.39206 18.05947 -11.58430      32.04734 
1 1 1 -30 5  2  o 68.39281 15.65829  18.79453       8.134122  1.653734       16.96992  23.90738       9.268208  54.93082 24.69791 81.85481 19.25465 -26.92399      31.31658 
1 1 1 -30 5  3  o 61.46311 14.64597  13.25560       6.094936  13.01142       11.20108  13.35831       7.264562  61.35293 22.83213 61.57330 18.34969 -0.2203712     29.29193 
1 1 1 -30 5  4  o 63.16539 17.50569  8.107490       9.013097  0.9009293      10.51863  28.01626       17.48306  45.34852 19.96976 80.98225 28.75770 -35.63373      35.01138 
1 1 1 -30 5  5  o 49.77595 16.12699  -1.935045      10.47508  -2.428901      13.16130  -1.081567      17.30194  46.55976 21.25539 52.99214 24.25959 -6.432381      32.25398 
1 1 1 -30 5  6  o 55.12019 16.05441  8.593378       7.446034  9.968918       8.102491  1.121530       18.88409  54.43442 19.55098 55.80597 25.47028 -1.371555      32.10881 
1 1 1 -30 5  7  o 46.44469 15.00000  -2.552239      6.309187  -4.801150      6.802620  11.28435       16.87348  31.41956 14.66997 61.46982 26.16853 -30.05026      30.00000 
1 1 1 -30 5  8  o 48.11856 15.33423  0.9418866      5.847012  -0.3115453     6.187206  11.40893       17.87953  34.65482 15.28537 61.58231 26.58781 -26.92750      30.66846 
1 1 1 -30 5  9  f 76.76875 16.69624  19.87717       6.127087  18.53336       6.478560  31.26359       18.85835  73.16309 15.29824 80.37440 29.68201 -7.211319      33.39248 
1 1 1 -30 5  10 o 41.35740 13.52928  -0.7819567     6.653495  1.953508       7.171664  -17.68594      17.82785  39.46680 16.93710 43.24799 21.10214 -3.781189      27.05857 
1 1 1 -30 5  11 o 81.48001 17.87313  24.81233       7.412563  22.69869       7.919964  39.74035       21.04791  78.86565 17.26988 84.09436 31.29770 -5.228706      35.74626 
1 1 1 -30 5  12 o 45.30012 13.86695  4.399250       6.753622  7.863070       7.303669  -16.03352      17.73892  48.03841 18.31345 42.56182 20.82754 5.476593       27.73389 
1 1 1 -30 5  13 o 44.65824 14.44975  2.728374       6.582097  2.952886       7.069470  1.266451       18.03970  39.50912 16.88178 49.80737 23.45607 -10.29825      28.89951 
1 1 1 -30 5  14 o 56.29403 19.05754  13.03408       7.635895  13.03408       7.635895  0.000000       0.000000  56.29403 19.05754 ?        ?        ?              ?        
1 1 1 -30 5  15 o 50.37273 16.07976  7.175179       8.484056  3.770469       9.534429  20.12385       18.59376  42.34278 18.81023 58.40269 26.08468 -16.05992      32.15953 
1 1 1 -30 5  16 o 40.89616 13.29619  3.019965       6.318388  4.463680       6.761920  -6.914630      17.73799  39.55083 16.68849 42.24148 20.70384 -2.690655      26.59238 
1 1 1 -30 6  1  o 41.97562 14.15034  -10.48353      9.746509  -11.46636      14.94316  -9.755853      12.85796  43.18784 20.62799 40.76339 19.37561 2.424458       28.30068 
1 1 1 -30 6  2  o 62.86339 17.56602  13.68764       9.968895  8.567039       14.18696  18.68200       14.01098  57.01270 24.12094 68.71408 25.54292 -11.70138      35.13204 
1 1 1 -30 6  3  o 47.40142 14.78899  -0.5889925     8.859864  8.378143       11.64987  -12.89004      13.64474  54.52644 22.35939 40.27639 19.36271 14.25005       29.57798 
1 1 1 -30 6  4  o 46.95695 14.23187  1.613627       7.913888  9.308206       9.763478  -13.12549      13.51288  54.06096 21.02511 39.85295 19.18670 14.20801       28.46375 
1 1 1 -30 6  5  o 56.08952 15.04185  10.85743       6.702983  12.34250       7.682148  6.120329       13.72037  58.44825 19.09797 53.73080 23.24429 4.717442       30.08371 
1 1 1 -30 6  6  o 84.24713 19.61676  31.92518       11.46297  34.10372       16.46183  29.87449       15.97145  86.91520 27.92126 81.57907 27.56216 5.336128       39.23353 
1 1 1 -30 6  7  o 56.16270 15.20228  7.510963       5.819989  4.516505       6.442142  20.80630       13.57441  42.25302 16.87881 70.07239 25.28918 -27.81937      30.40455 
1 1 1 -30 6  8  o 58.12249 15.72199  10.06033       5.822116  8.598459       6.284471  18.91298       15.46505  49.81852 17.27607 66.42646 26.27283 -16.60794      31.44398 
1 1 1 -30 6  9  o 77.59195 16.26451  16.38854       5.854039  12.70261       6.239403  43.49273       16.91953  58.94758 16.85273 96.23633 27.82306 -37.28875      32.52902 
1 1 1 -30 6  10 o 59.87026 13.47701  15.43002       5.450931  17.33651       5.777877  0.1014873E-03  16.43742  70.53410 14.18848 49.20642 22.91737 21.32769       26.95401 
1 1 1 -30 6  11 o 51.20982 15.92263  2.639586       6.204624  -0.3299675     6.607458  24.78971       18.04583  34.59765 15.49403 67.82198 27.82186 -33.22432      31.84526 
1 1 1 -30 6  12 o 66.56499 16.12575  17.79393       6.439919  16.24772       7.015783  26.06956       16.23092  64.52930 17.66357 68.60067 26.98440 -4.071373      32.25150 
1 1 1 -30 6  13 f 31.31859 14.49953  -2.390907      6.430653  -2.390907      6.430653  0.000000       0.000000  31.31859 14.49953 ?        ?        ?              ?        
1 1 1 -30 6  14 o 60.33723 17.07744  16.59419       8.455745  11.37493       9.889202  30.78515       16.30657  51.28606 20.76170 69.38840 27.12025 -18.10234      34.15488 
1 1 1 -30 6  15 o 50.43835 14.93960  9.846419       6.109621  8.513645       6.635536  17.26847       15.65884  46.10659 17.48473 54.77011 24.22914 -8.663517      29.87921 
1 1 1 -30 7  1  o 51.17107 21.23473  7.204695       10.67566  7.204695       10.67566  0.000000       0.000000  51.17107 21.23473 ?        ?        ?              ?        
1 1 1 -30 7  2  o 43.26493 13.96256  -1.194001      7.895850  2.069630       9.502953  -8.470722      14.18979  43.72119 19.12334 42.80866 20.34969 0.9125290      27.92512 
1 1 1 -30 7  3  o 43.94366 14.03024  0.4760229      6.920439  0.1468453E-03  8.007857  1.879981       13.75455  38.74292 17.22356 49.14439 22.15265 -10.40147      28.06049 
1 1 1 -30 7  4  o 64.96539 16.04981  13.67830       6.680467  10.03327       7.581310  26.33997       14.12991  53.10195 18.92871 76.82884 25.92468 -23.72689      32.09961 
1 1 1 -30 7  5  o 52.06979 14.15343  9.420398       6.420447  12.38083       7.280081  -0.9413771     13.61997  57.68026 18.57198 46.45931 21.36258 11.22095       28.30686 
1 1 1 -30 7  6  o 43.67333 13.31702  -0.3271863     5.476439  -4.060317      6.233225  12.30715       11.46707  30.06105 14.03800 57.28561 22.63418 -27.22457      26.63403 
1 1 1 -30 7  7  o 59.11728 16.07145  12.93330       9.516660  -5.651119      16.13029  22.85628       11.78661  45.83488 21.76150 72.39968 23.65592 -26.56480      32.14289 
1 1 1 -30 7  8  o 52.41141 14.46725  6.076945       8.308295  19.87521       10.74858  -14.40428      13.09534  67.83973 22.61088 36.98309 18.05420 30.85664       28.93451 
1 1 1 -30 7  9  o 68.77414 16.42478  21.90653       8.176091  23.72402       10.08602  18.42319       13.96309  74.94759 21.42681 62.60070 24.89951 12.34689       32.84956 
1 1 1 -30 7  10 o 88.85072 15.80710  33.57062       8.053374  31.80799       9.820625  37.18969       14.07204  89.97937 18.85292 87.72206 25.37765 2.257309       31.61420 
1 1 1 -30 7  11 o 68.26733 15.69814  22.06985       7.401769  23.09280       8.886292  19.75209       13.37605  74.43963 19.66612 62.09504 24.47387 12.34459       31.39629 
1 1 1 -30 7  12 o 57.19456 17.74007  13.37817       6.699453  13.37817       6.699453  0.000000       0.000000  57.19456 17.74007 ?        ?        ?              ?        
1 1 1 -30 7  13 o 42.27271 13.50800  1.964814       7.272861  -3.825570      9.494323  10.18760       11.31410  35.25426 16.72566 49.29117 21.21595 -14.03691      27.01600 
1 1 1 -30 7  14 o 35.08300 14.97015  2.761624       5.545413  2.761624       5.545413  0.000000       0.000000  35.08300 14.97015 ?        ?        ?              ?        
1 1 1 -30 8  1  f 53.04253 19.11620  10.54882       7.752372  10.54882       7.752372  0.000000       0.000000  53.04253 19.11620 ?        ?        ?              ?        
1 1 1 -30 8  2  o 37.13227 16.47780  0.4460405      7.297498  0.4460405      7.297498  0.000000       0.000000  37.13227 16.47780 ?        ?        ?              ?        
1 1 1 -30 8  3  o 28.99168 13.29707  -2.208672      5.231503  -2.208672      5.231503  0.000000       0.000000  28.99168 13.29707 ?        ?        ?              ?        
1 1 1 -30 8  4  o 62.96127 14.14793  5.418989       6.155935  -3.249236      6.914258  38.56122       13.51984  32.23193 14.96202 93.69060 24.01654 -61.45866      28.29587 
1 1 1 -30 8  5  o 98.70537 15.50336  36.98866       8.201524  31.83971       9.633294  50.55197       15.63502  91.46176 18.25078 105.9490 25.06642 -14.48721      31.00672 
1 1 1 -30 8  6  f 67.95621 17.24371  21.38217       9.619237  10.98498       13.33464  32.66286       13.88964  54.05445 23.14340 81.85799 25.56882 -27.80354      34.48741 
1 1 1 -30 8  7  o 45.61443 14.65114  1.384620       8.951374  -6.228625      12.53429  9.308980       12.78783  39.56926 18.89760 51.65960 22.39428 -12.09034      29.30227 
1 1 1 -30 8  8  o 76.32037 25.87678  30.67916       14.07841  0.000000       0.000000  30.67916       14.07841  ?        ?        76.32037 25.87678 ?              ?        
1 1 1 -30 8  9  o 45.03493 13.74932  2.394042       7.899961  13.82874       10.29962  -13.94638      12.31234  55.40907 21.58212 34.66079 17.04074 20.74828       27.49863 
1 1 1 -30 8  10 o 56.33597 15.40924  12.81698       7.192234  7.050532       8.828324  24.19721       12.40223  45.34773 19.09805 67.32420 24.18766 -21.97647      30.81847 
1 1 1 -30 8  11 o 36.55834 12.39577  -5.249330      7.814292  -3.123347      10.94771  -7.457544      11.15743  37.71149 17.91143 35.40519 17.14064 2.306293       24.79154 
1 1 1 -30 8  12 o 36.06697 12.15090  -3.452960      7.195267  -3.980252      9.705587  -2.809521      10.72136  35.00099 16.69178 37.13295 17.66245 -2.131962      24.30181 
1 1 1 -30 9  1  o 44.01349 12.56174  6.251019       5.314172  8.817444       6.460077  0.8792434      9.346141  48.15983 17.43590 39.86715 18.08808 8.292675       25.12348 
1 1 1 -30 9  2  o 65.45007 18.44018  17.41349       7.526855  17.41349       7.526855  0.000000       0.000000  65.45007 18.44018 ?        ?        ?              ?        
1 1 1 -30 9  3  o 34.52990 14.52336  2.330369       5.094785  2.330369       5.094785  0.000000       0.000000  34.52990 14.52336 ?        ?        ?              ?        
1 1 1 -30 9  4  o 43.03252 13.88277  2.393661       7.792601  -5.192321      14.96295  5.216910       9.128215  42.14893 20.26632 43.91610 18.97896 -1.767170      27.76553 
1 1 1 -30 9  5  o 40.99512 13.52933  0.2451390      7.541618  -4.348056      15.24279  1.733984       8.678242  42.59183 20.47317 39.39842 17.69237 3.193405       27.05865 
1 1 1 -30 9  6  o 74.22123 34.19815  74.22285       35.14862  74.22285       35.14862  0.000000       0.000000  74.22123 34.19815 ?        ?        ?              ?        
1 1 1 -30 9  7  o 45.38377 14.04648  6.588466       7.154455  4.119837       12.58796  7.766420       8.695443  44.79378 20.57476 45.97377 19.12834 -1.179989      28.09295 
1 1 1 -30 9  8  o 60.36819 15.97325  19.26954       8.124644  14.12889       12.30270  23.24548       10.81961  53.25494 22.49277 67.48145 22.68598 -14.22651      31.94650 
1 1 1 -30 9  9  o 48.80901 23.13261  8.784734       18.06994  8.784734       18.06994  0.000000       0.000000  48.80901 23.13261 ?        ?        ?              ?        
1 1 1 -30 10 1  o 32.79124 10.76985  -1.655710      5.062578  0.3362580      6.322345  -5.215347      8.451616  33.30428 15.01513 32.27821 15.44358 1.026070       21.53969 
1 1 1 -30 10 2  o 82.25991 14.56244  32.08315       7.619831  21.39997       10.99554  41.95398       10.56923  63.44463 22.77671 101.0752 18.15160 -37.63055      29.12489 
1 1 1 -30 10 3  o 38.56439 18.57934  -4.467752      12.72362  -4.467752      12.72362  0.000000       0.000000  38.56439 18.57934 ?        ?        ?              ?        
1 1 1 -30 10 4  o 54.55629 23.06590  16.55294       12.95882  16.55294       12.95882  0.000000       0.000000  54.55629 23.06590 ?        ?        ?              ?        
1 1 1 -30 10 5  o 44.93202 14.61114  3.391573       8.714047  16.53151       14.32894  -4.320167      10.97726  53.51263 23.44221 36.35142 17.44717 17.16121       29.22227 
1 1 1 -29 0  1  o 79.61543 19.86103  33.59748       9.351460  36.70779       9.797740  1.769797       31.34197  105.2217 16.86962 54.00916 35.96190 -0.000000      0.000000 
1 1 1 -29 0  2  o 46.05523 30.50684  0.000000       22.07595  0.000000       0.000000  0.000000       22.07595  46.05523 30.50684 46.05523 30.50684 -0.000000      0.000000 
1 1 1 -29 0  3  o 200.0351 36.23174  187.9599       37.55028  227.6910       49.64003  134.8139       57.41198  250.2047 35.16906 149.8656 63.35687 -0.000000      0.000000 
1 1 1 -29 0  4  o 72.04272 25.96136  11.02042       6.138542  9.358385       6.251285  55.85502       32.46801  45.11215 20.92923 98.97330 47.51774 -0.000000      0.000000 
1 1 1 -29 0  5  o 53.10950 24.75074  4.292295       6.258423  3.559240       6.339681  32.33998       39.21459  31.57751 18.88449 74.64149 45.75776 -0.000000      0.000000 
1 1 1 -29 0  6  o 53.51274 23.78746  4.137496       6.397959  2.826685       6.533458  34.75998       31.57862  30.57537 18.71240 76.45012 43.74036 -0.000000      0.000000 
1 1 1 -29 0  7  o 137.5341 20.11991  63.19560       15.51352  63.19560       15.51352  0.000000       0.000000  137.5341 20.11991 137.5341 20.11991 -0.000000      0.000000 
1 1 1 -29 0  8  o 42.70777 21.54066  -3.192703      9.481831  -3.293055      9.768652  -1.558670      39.41853  28.90238 19.49614 56.51316 38.41746 -0.000000      0.000000 
1 1 1 -29 0  9  o 48.33362 22.83842  3.071791       9.578689  1.882125       9.981251  16.93416       34.07149  34.13882 21.83051 62.52842 40.12236 -0.000000      0.000000 
1 1 1 -29 0  10 o 52.36771 23.16570  8.401191       8.231768  7.493466       8.516141  21.31608       32.12262  40.51279 22.89820 64.22264 40.27742 -0.000000      0.000000 
1 1 1 -29 0  11 o 50.41077 21.20185  9.713441       8.162535  8.541245       8.752133  17.54468       22.62189  42.42691 23.50262 58.39465 35.29447 -0.000000      0.000000 
1 1 1 -29 0  12 o 61.50695 20.32466  19.83587       8.816290  21.96151       9.674638  9.426126       21.40965  72.48352 24.83813 50.53038 32.17817 -0.000000      0.000000 
1 1 1 -29 0  13 o 28.48200 20.48475  -24.39913      17.04531  0.000000       0.000000  -24.39913      17.04531  28.48200 20.48475 28.48200 20.48475 -0.000000      0.000000 
1 1 1 -29 0  14 o 75.83347 37.39111  33.56092       20.29737  0.000000       0.000000  33.56092       20.29737  75.83347 37.39111 75.83347 37.39111 -0.000000      0.000000 
1 1 1 -29 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -29 0  16 o 54.69679 30.95115  17.88535       15.58359  0.000000       0.000000  17.88535       15.58359  54.69679 30.95115 54.69679 30.95115 -0.000000      0.000000 
1 1 1 -29 0  17 o 30.31946 21.21716  -8.761451      14.34069  0.000000       0.000000  -8.761451      14.34069  30.31946 21.21716 30.31946 21.21716 -0.000000      0.000000 
1 1 1 -29 0  18 o 65.20841 32.67064  27.01346       15.59875  0.000000       0.000000  27.01346       15.59875  65.20841 32.67064 65.20841 32.67064 -0.000000      0.000000 
1 1 1 -29 0  19 o 29.14077 20.68393  -11.38679      15.25870  0.000000       0.000000  -11.38679      15.25870  29.14077 20.68393 29.14077 20.68393 -0.000000      0.000000 
1 1 1 -29 0  20 o 32.13795 22.64284  -6.773485      17.18902  0.000000       0.000000  -6.773485      17.18902  32.13795 22.64284 32.13795 22.64284 -0.000000      0.000000 
1 1 1 -29 1  1  o 81.00502 19.23238  17.87407       6.733068  33.68571       26.04548  16.74173       6.969992  91.26460 34.63327 70.74545 16.73540 20.51914       38.46475 
1 1 1 -29 1  2  o 37.38632 11.29422  0.6731007      4.472856  0.3848829      6.407506  0.9470341      6.246706  37.18525 15.98508 37.58740 15.95979 -0.4021492     22.58845 
1 1 1 -29 1  3  o 92.77698 17.95884  36.97998       9.617620  40.60785       10.17919  6.795294       29.36168  112.8676 15.07987 72.68632 32.59873 40.18132       35.91768 
1 1 1 -29 1  4  o 83.38747 11.46304  23.00249       5.509155  23.17469       7.701077  22.82199       7.884399  83.83783 15.94172 82.93711 16.47624 0.9007187      22.92607 
1 1 1 -29 1  5  o 126.5280 12.91466  55.81157       8.667362  30.29314       12.30482  80.94122       12.21073  92.34702 22.48891 160.7090 12.70443 -68.36196      25.82931 
1 1 1 -29 1  6  f ?        ?         4.908852       373.5396  2.018378       452.0019  11.13533       663.4021  ?        ?        ?        ?        ?              ?        
1 1 1 -29 1  7  o 132.0635 12.43597  56.91322       9.799253  61.81657       14.43663  52.72386       13.34422  137.3192 17.57876 126.8078 17.59547 10.51134       24.87194 
1 1 1 -29 1  8  o 142.3451 15.53681  71.06220       12.37039  49.17719       17.19960  94.51452       17.80483  115.1282 25.63795 169.5621 17.55750 -54.43387      31.07363 
1 1 1 -29 1  9  o 73.92249 14.39726  19.17872       6.649658  23.17298       9.546969  15.41502       9.267336  81.40756 19.79935 66.43742 20.90719 14.97014       28.79453 
1 1 1 -29 1  10 o 78.20798 14.47773  19.98618       7.221152  10.57816       9.313009  34.17012       11.43508  57.52362 20.91818 98.89233 20.02120 -41.36871      28.95546 
1 1 1 -29 1  11 o 65.85512 20.17905  10.50914       8.619852  10.55834       8.853888  9.615229       37.73988  56.90828 20.43764 74.80196 34.80056 -17.89368      40.35810 
1 1 1 -29 1  12 o 112.4018 15.54822  41.47260       10.45202  41.47260       10.45202  0.000000       0.000000  112.4018 15.54822 ?        ?        ?              ?        
1 1 1 -29 1  13 o 57.31846 18.47726  5.777109       7.256532  5.968767       7.418120  1.521065       34.95697  46.97355 18.31057 67.66337 32.09921 -20.68982      36.95452 
1 1 1 -29 1  14 o 67.25063 17.94417  16.23585       7.175274  16.89531       7.348711  2.757487       33.22280  68.82355 17.74109 65.67769 31.19659 3.145866       35.88834 
1 1 1 -29 1  15 o 59.37351 19.73285  0.8784367      14.72267  -4.629433      16.74529  19.63588       30.90208  48.75664 22.84592 69.99039 32.18084 -21.23375      39.46571 
1 1 1 -29 1  16 o 59.48845 17.40219  9.939327       12.25810  24.35278       14.82925  -21.15785      21.78189  72.87366 26.41192 46.10323 22.66618 26.77044       34.80439 
1 1 1 -29 1  17 o 68.58772 19.47373  22.89887       11.80620  18.39057       14.79176  30.81218       19.59714  63.39943 25.48753 73.77599 29.44979 -10.37656      38.94746 
1 1 1 -29 1  18 o 62.87835 26.94424  21.45572       18.10180  0.000000       0.000000  21.45572       18.10180  ?        ?        62.87835 26.94424 ?              ?        
1 1 1 -29 1  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -29 1  20 o 51.99596 16.35438  12.26623       9.136329  10.46248       10.34715  18.64852       19.46344  49.11877 20.68039 54.87315 25.34136 -5.754375      32.70876 
1 1 1 -29 2  1  o 63.28369 16.21080  13.43984       7.076180  15.64087       7.503702  -4.241286      21.26759  67.89153 18.13638 58.67584 26.87438 9.215691       32.42160 
1 1 1 -29 2  2  o 54.61059 17.61847  9.691807       6.549274  9.691807       6.549274  0.000000       0.000000  54.61059 17.61847 ?        ?        ?              ?        
1 1 1 -29 2  3  o 59.82415 17.65413  7.649497       5.439841  7.707155       5.555772  6.311015       26.76832  49.37524 16.24645 70.27306 31.34847 -20.89782      35.30827 
1 1 1 -29 2  4  o 53.33264 18.12726  -0.5907092     5.939856  -0.7289131     6.047348  3.193482       31.64400  34.62219 15.19643 72.04309 32.91594 -37.42090      36.25452 
1 1 1 -29 2  5  o ?        ?         51.62254       362.5762  51.97880       443.9536  50.90898       628.3111  ?        ?        ?        ?        ?              ?        
1 1 1 -29 2  6  o 107.2477 11.58874  37.20484       7.426702  38.65892       10.78015  35.89127       10.24608  109.1780 16.50985 105.3173 16.26716 3.860764       23.17748 
1 1 1 -29 2  7  o 99.28311 13.37739  32.74339       7.702808  44.69190       11.61217  23.35455       10.29348  117.2291 16.56272 81.33714 21.01178 35.89194       26.75479 
1 1 1 -29 2  8  o 83.60838 12.72968  24.48245       6.256211  17.87181       9.530082  29.48884       8.293489  71.16383 20.97019 96.05293 14.43711 -24.88911      25.45936 
1 1 1 -29 2  9  o 98.55244 14.68792  33.35874       8.357347  26.12903       10.99699  43.24277       12.85821  85.36259 21.54056 111.7423 19.97358 -26.37969      29.37583 
1 1 1 -29 2  10 o 64.14356 16.23269  15.27411       8.005792  19.17560       8.349187  -29.24994      28.20502  74.09940 18.80779 54.18773 26.46258 19.91167       32.46538 
1 1 1 -29 2  11 o 69.02148 18.15585  17.12241       8.400049  18.60585       8.795457  1.727629       28.33416  72.24580 19.77809 65.79717 30.45270 6.448624       36.31170 
1 1 1 -29 2  12 o 51.29037 17.37615  -2.459290      8.040276  -2.818199      8.377474  1.731809       28.62760  37.56478 17.07486 65.01596 30.26833 -27.45118      34.75231 
1 1 1 -29 2  13 o 93.92532 19.53985  31.82751       8.525427  30.39614       8.940729  46.16994       28.30141  95.62415 15.63360 92.22648 35.81638 3.397675       39.07970 
1 1 1 -29 2  14 o 68.65400 19.18571  16.29187       8.161511  16.14253       8.430419  18.52137       32.57386  66.01444 19.78876 71.29356 32.87507 -5.279114      38.37142 
1 1 1 -29 2  15 o 96.90816 19.37433  44.86143       10.10764  45.27045       10.50724  39.78868       37.00283  115.7112 15.18332 78.10513 35.65004 37.60607       38.74866 
1 1 1 -29 2  16 o 82.32453 23.65199  30.95547       13.00055  25.95684       13.61129  82.93639       43.89306  75.69885 25.44495 88.95021 39.87757 -13.25136      47.30397 
1 1 1 -29 2  17 o 52.08581 17.91892  0.7271079      10.36866  -0.8849530     10.85356  17.56888       35.08127  41.58597 19.10263 62.58566 30.32228 -20.99969      35.83784 
1 1 1 -29 2  18 o 53.72344 17.94148  6.403484       9.740687  3.821583       10.26513  29.75225       30.86929  44.09785 19.55722 63.34903 30.08490 -19.25118      35.88295 
1 1 1 -29 2  19 f 57.49848 17.67750  16.16322       9.438899  15.25686       9.932689  24.60506       30.31341  57.03299 21.44603 57.96397 28.10773 -0.9309845     35.35501 
1 1 1 -29 2  20 o 43.71088 14.73167  3.093247       8.799319  4.830837       9.268916  -12.76315      27.99996  42.02583 18.61377 45.39594 22.83891 -3.370106      29.46334 
1 1 1 -29 3  1  o 118.6328 18.16361  53.69351       11.56594  56.95819       13.62105  45.25643       21.89707  132.1873 17.22958 105.0782 31.98139 27.10901       36.32723 
1 1 1 -29 3  2  o 98.96136 18.33051  35.56129       9.367574  35.54210       10.28651  35.65453       22.67393  104.8141 16.40975 93.10867 32.78339 11.70540       36.66102 
1 1 1 -29 3  3  o 50.68839 16.23053  1.405639       6.751746  1.690326       7.101733  -1.270992      21.77585  40.63735 17.12242 60.73942 27.57794 -20.10207      32.46106 
1 1 1 -29 3  4  o 73.62420 16.96733  22.66459       8.954883  27.20175       9.090956  -125.5035      51.95110  90.00114 17.51974 57.24726 29.06234 32.75387       33.93465 
1 1 1 -29 3  5  o 88.83146 18.85476  30.11835       9.189416  30.94478       9.856339  24.62413       25.41362  95.88461 17.84451 81.77831 33.22021 14.10631       37.70953 
1 1 1 -29 3  6  o 155.0843 14.23905  53.38766       10.19661  39.76082       10.97095  139.8252       27.63109  110.4993 16.60117 199.6693 23.13877 -89.17002      28.47809 
1 1 1 -29 3  7  o 57.73735 18.22477  5.632183       7.619675  6.371732       7.854336  -6.192673      31.40681  49.13350 18.92742 66.34120 31.14999 -17.20771      36.44954 
1 1 1 -29 3  8  o 120.8105 21.21733  41.38989       9.653917  37.24701       10.07493  87.87471       33.74787  107.1225 15.72589 134.4985 39.41316 -27.37599      42.43467 
1 1 1 -29 3  9  o 109.0766 21.67895  28.78033       9.566693  22.89196       10.01126  90.69795       32.46372  80.00983 20.74759 138.1433 38.07158 -58.13350      43.35790 
1 1 1 -29 3  10 o 89.96956 18.47884  35.73728       10.05535  38.51336       10.54796  8.081588       33.29237  108.1090 16.31399 71.83009 33.16208 36.27893       36.95768 
1 1 1 -29 3  11 o 69.33257 19.97137  13.64060       8.108822  13.01675       8.374993  22.98979       32.42142  60.90508 19.94254 77.76006 34.60806 -16.85498      39.94274 
1 1 1 -29 3  12 o 72.13420 19.20501  17.48875       7.608397  17.33611       7.833254  20.03349       31.98413  69.74017 18.48310 74.52823 33.67054 -4.788063      38.41003 
1 1 1 -29 3  13 o 55.68789 18.38622  -0.8482127     7.203574  -2.832943      7.454804  27.11838       27.98371  35.02505 15.99246 76.35072 33.11275 -41.32567      36.77245 
1 1 1 -29 3  14 o 45.28412 14.74057  2.706297       5.603693  4.107245       5.725342  -29.21401      27.32902  40.49073 15.99493 50.07750 24.76488 -9.586769      29.48113 
1 1 1 -29 3  15 o 72.42525 18.50089  16.68549       6.346745  15.27462       6.551413  38.21394       25.59159  64.96353 16.75355 79.88697 32.99167 -14.92344      37.00178 
1 1 1 -29 3  16 o 58.03763 16.66306  11.43966       6.199699  11.38880       6.385406  12.27606       25.89505  55.30107 17.34669 60.77419 28.45561 -5.473110      33.32611 
1 1 1 -29 3  17 o 61.68821 21.73808  16.55138       9.971205  16.55138       9.971205  0.000000       0.000000  61.68821 21.73808 ?        ?        ?              ?        
1 1 1 -29 3  18 o 51.26817 15.80800  10.08496       8.468556  12.04812       8.991588  -5.332012      25.19754  53.35666 20.32479 49.17970 24.21725 4.176960       31.61601 
1 1 1 -29 3  19 o 42.89788 14.81378  -1.353354      8.271705  -2.544149      8.832610  7.139076       23.58775  35.22113 16.53187 50.57462 24.58637 -15.35349      29.62756 
1 1 1 -29 4  1  o 89.56612 15.03072  29.35000       8.112940  21.38356       13.03637  34.38567       10.36461  76.47976 24.87310 102.6525 16.88252 -26.17271      30.06145 
1 1 1 -29 4  2  o 74.34531 14.13805  20.36467       6.861774  10.81695       10.88169  26.66725       8.841077  59.55649 22.43696 89.13414 17.20817 -29.57765      28.27610 
1 1 1 -29 4  3  o 114.4040 15.43864  46.92376       9.506764  42.06242       16.78698  49.21899       11.53472  105.2919 26.63801 123.5162 15.61481 -18.22433      30.87727 
1 1 1 -29 4  4  o 78.86505 14.40849  23.70393       7.445880  10.93665       12.92249  30.04938       9.110207  61.35417 24.09561 96.37594 15.80569 -35.02177      28.81698 
1 1 1 -29 4  5  o 30.19339 10.11403  -7.759189      4.987960  -13.03015      7.673838  -3.903036      6.563639  28.18501 13.77246 32.20176 14.81533 -4.016748      20.22807 
1 1 1 -29 4  6  o 123.2313 15.11315  31.94508       8.804941  19.10735       9.553354  104.3833       22.69319  73.35554 20.81241 173.1071 21.91969 -99.75152      30.22631 
1 1 1 -29 4  7  o 66.69000 17.72431  9.343385       5.887207  7.598698       6.142066  29.06741       20.65159  49.24712 17.07914 84.13289 31.06295 -34.88577      35.44861 
1 1 1 -29 4  8  o 51.59151 16.21155  3.836380       6.660106  4.551440       6.966563  -3.758962      22.70496  44.40797 17.61156 58.77505 27.22298 -14.36707      32.42310 
1 1 1 -29 4  9  o 209.2659 15.02956  142.6875       17.82359  120.1434       21.44918  192.9857       32.03841  187.5322 19.12443 230.9996 23.19067 -43.46747      30.05913 
1 1 1 -29 4  10 o 92.43292 17.29785  14.30186       7.046327  7.972169       7.411897  73.76158       22.71693  50.73722 18.62916 134.1286 29.15161 -83.39141      34.59569 
1 1 1 -29 4  11 o 96.80797 18.73872  37.29781       9.654722  37.02768       10.51826  38.74323       24.33083  104.9111 16.76395 88.70486 33.51907 16.20622       37.47743 
1 1 1 -29 4  12 o 75.04778 18.29751  21.90010       8.316180  21.96909       8.837636  21.36674       24.57371  77.77973 19.13096 72.31581 31.19618 5.463921       36.59502 
1 1 1 -29 4  13 o 52.03683 16.85190  4.444104       7.071912  5.009437       7.286588  -4.728344      29.35046  44.54347 17.89524 59.53020 28.56059 -14.98672      33.70380 
1 1 1 -29 4  14 o 60.22012 18.83077  6.936828       7.253805  5.021223       7.509696  33.61729       28.02631  44.42793 18.05425 76.01231 33.05202 -31.58439      37.66155 
1 1 1 -29 4  15 o 44.72403 17.33478  6.163575       6.619534  6.163575       6.619534  0.000000       0.000000  44.72403 17.33478 ?        ?        ?              ?        
1 1 1 -29 4  16 o 63.93102 16.03545  19.69478       8.103704  22.08927       8.464322  -6.623748      28.06187  75.02676 18.87916 52.83528 25.92528 22.19147       32.07090 
1 1 1 -29 4  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -29 4  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -29 4  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -29 5  1  o 48.93335 13.53924  0.3350423      5.904023  15.43024       10.83240  -6.044180      7.041892  66.39967 22.69753 31.46704 14.76705 34.93262       27.07847 
1 1 1 -29 5  2  o 66.06712 17.75166  13.50665       7.923905  14.29601       20.42344  13.36677       8.597358  69.79620 29.20082 62.33804 20.19399 7.458160       35.50331 
1 1 1 -29 5  3  o 151.8143 19.57807  88.29380       17.11607  83.66370       25.91002  91.87875       22.79890  143.5239 31.08497 160.1046 23.81023 -16.58069      39.15614 
1 1 1 -29 5  4  o 49.77836 16.26492  -6.594388      11.51541  -0.5356241     15.96141  -13.17109      16.62965  53.25856 23.94877 46.29816 22.01471 6.960396       32.52985 
1 1 1 -29 5  5  o 49.17744 15.75194  -3.209186      10.26069  3.309375       13.18830  -13.20615      16.33229  52.63472 22.77961 45.72015 21.76199 6.914570       31.50389 
1 1 1 -29 5  6  o 57.61272 16.24586  6.144431       10.04815  18.03060       12.28420  -17.88803      17.46727  70.17296 24.16399 45.05247 21.72126 25.12048       32.49171 
1 1 1 -29 5  7  f 41.49530 19.22205  -5.676068      11.32560  -5.676068      11.32560  0.000000       0.000000  41.49530 19.22205 ?        ?        ?              ?        
1 1 1 -29 5  8  o 128.2072 16.30392  54.24290       11.70525  39.35746       14.20852  85.68312       20.64956  102.1677 23.71079 154.2466 22.38457 -52.07892      32.60783 
1 1 1 -29 5  9  o 70.37485 17.95884  17.67509       8.629467  16.51489       9.785755  21.73259       18.30024  67.03958 21.52656 73.71011 28.75217 -6.670525      35.91768 
1 1 1 -29 5  10 o 74.15492 16.08771  8.420843       7.930800  -2.128473      8.908265  48.73327       17.41408  39.14327 17.71913 109.1666 26.85683 -70.02332      32.17541 
1 1 1 -29 5  11 o 104.5252 18.51225  47.46817       11.63483  51.44104       13.96748  38.46293       21.02876  120.3749 19.40153 88.67561 31.53401 31.69925       37.02449 
1 1 1 -29 5  12 o 73.29346 17.29815  23.29108       8.954137  25.51193       10.09583  15.10407       19.38404  81.99238 20.61115 64.59455 27.78639 17.39783       34.59629 
1 1 1 -29 5  13 o 54.35054 16.74058  7.023429       8.673199  5.719517       9.756681  11.93547       18.93691  48.11694 20.16074 60.58413 26.73075 -12.46719      33.48117 
1 1 1 -29 5  14 o 40.27106 13.92510  -11.93406      8.923739  -14.22102      10.27621  -4.920710      17.99560  32.36038 15.83903 48.18175 22.90762 -15.82137      27.85021 
1 1 1 -29 5  15 o 43.39436 14.28472  1.286027       6.081559  1.288068       6.436324  1.269033       18.57450  36.23771 15.79705 50.55101 23.80474 -14.31330      28.56943 
1 1 1 -29 5  16 o 68.70856 21.96622  21.30295       10.19806  21.30295       10.19806  0.000000       0.000000  68.70856 21.96622 ?        ?        ?              ?        
1 1 1 -29 5  17 o 41.90703 16.83229  5.767998       6.445104  5.767998       6.445104  0.000000       0.000000  41.90703 16.83229 ?        ?        ?              ?        
1 1 1 -29 5  18 o 53.57986 16.14215  11.53881       5.599284  11.53881       5.599284  0.000000       0.000000  53.57986 16.14215 ?        ?        ?              ?        
1 1 1 -29 6  1  o 42.44216 13.67125  -4.050144      7.489130  -7.330311      9.649631  0.9183545      11.87614  36.76570 17.26412 48.11862 21.20290 -11.35292      27.34251 
1 1 1 -29 6  2  o 44.97892 14.32641  -1.967173      8.181673  1.254037       10.71176  -6.478015      12.67593  46.53232 20.32936 43.42551 20.19160 3.106812       28.65281 
1 1 1 -29 6  3  o 62.94181 16.60774  11.58520       7.976103  7.471320       9.639664  20.51605       14.20308  52.53114 20.75347 73.35249 25.93380 -20.82136      33.21548 
1 1 1 -29 6  4  f 52.06446 15.00256  1.839504       6.644729  -2.931637      7.615005  17.06494       13.60329  35.73966 16.25839 68.38925 25.21849 -32.64959      30.00513 
1 1 1 -29 6  5  o 61.74752 15.56083  12.71546       6.501035  12.51396       7.362430  13.42858       13.85054  59.92153 18.59899 63.57352 24.95267 -3.651993      31.12166 
1 1 1 -29 6  6  o 57.50791 15.48054  8.377042       6.183552  6.082264       6.924359  17.41308       13.74037  46.64163 17.81945 68.37418 25.31908 -21.73255      30.96108 
1 1 1 -29 6  7  o 52.58614 14.13735  8.740724       5.657625  10.28358       6.194073  0.9731676      13.89813  54.72800 17.07146 50.44426 22.53939 4.283741       28.27470 
1 1 1 -29 6  8  f 57.41016 15.65325  9.459881       6.360826  8.185379       7.081172  14.78540       14.47492  50.43613 18.25563 64.38419 25.43284 -13.94806      31.30651 
1 1 1 -29 6  9  o 140.5846 13.47568  64.42445       10.63576  55.05209       12.69231  86.52327       19.48950  127.2339 16.67982 153.9353 21.16977 -26.70140      26.95136 
1 1 1 -29 6  10 o 104.5488 15.06855  33.43293       8.105524  25.00679       9.218919  62.13298       17.01402  82.65161 19.04203 126.4460 23.35907 -43.79439      30.13710 
1 1 1 -29 6  11 o 138.4920 21.06078  87.09670       16.92977  83.45701       23.80532  90.82140       24.08167  134.4770 30.32287 142.5070 29.23609 -8.029984      42.12156 
1 1 1 -29 6  12 o 150.7552 14.24264  81.89443       11.80239  76.55130       14.08040  94.51768       21.64225  148.6838 15.83452 152.8265 23.67867 -4.142715      28.48528 
1 1 1 -29 6  13 o 101.9495 13.81343  35.24263       8.422346  35.24263       8.422346  0.000000       0.000000  101.9495 13.81343 ?        ?        ?              ?        
1 1 1 -29 6  14 o 38.20119 12.49509  -0.9889361     6.211739  2.276257       6.814156  -17.04468      15.11029  38.15682 16.44404 38.24556 18.81762 -0.8873749E-01 24.99019 
1 1 1 -29 6  15 o 41.93266 17.85041  4.414947       7.850610  4.414947       7.850610  0.000000       0.000000  41.93266 17.85041 ?        ?        ?              ?        
1 1 1 -29 6  16 o 59.92171 16.48717  14.15203       6.093996  14.15203       6.093996  0.000000       0.000000  59.92171 16.48717 ?        ?        ?              ?        
1 1 1 -29 6  17 o 35.80318 15.62411  2.306395       6.311031  2.306395       6.311031  0.000000       0.000000  35.80318 15.62411 ?        ?        ?              ?        
1 1 1 -29 7  1  o 66.09026 14.76979  5.751107       7.431307  -5.968629      8.727878  36.64217       14.16988  35.38692 16.55332 96.79360 24.46578 -61.40668      29.53958 
1 1 1 -29 7  2  o 64.03859 16.60955  14.12902       7.635046  13.16315       8.865256  16.90280       15.02337  60.72625 20.53453 67.35093 26.11210 -6.624680      33.21910 
1 1 1 -29 7  3  o 55.57493 15.46809  7.166664       6.576080  4.240395       7.503850  16.85409       13.65309  44.21423 18.01628 66.93564 25.14878 -22.72141      30.93618 
1 1 1 -29 7  4  o 61.01257 15.30072  8.338401       6.295415  3.426216       7.130564  25.70096       13.40582  42.26440 17.43075 79.76074 25.15188 -37.49634      30.60144 
1 1 1 -29 7  5  o 57.46886 15.07100  9.551203       5.286263  8.659870       5.695797  15.08934       14.19765  50.57196 16.44072 64.36576 25.26347 -13.79380      30.14200 
1 1 1 -29 7  6  o 91.84453 13.35785  21.78599       6.660732  12.23349       7.553823  55.16951       14.12129  58.45067 18.92818 125.2384 18.85343 -66.78772      26.71569 
1 1 1 -29 7  7  f 50.71209 15.45858  4.705291       8.524188  6.984115       12.43060  2.682481       11.71155  53.32040 22.56975 48.10378 21.12999 5.216618       30.91715 
1 1 1 -29 7  8  o 57.56874 15.55752  11.43614       7.371621  9.380313       9.592010  14.40210       11.52123  53.51824 20.83256 61.61924 23.11170 -8.100994      31.11505 
1 1 1 -29 7  9  o 75.51654 16.66761  23.66480       8.909194  14.55340       12.63367  32.67829       12.56561  61.34589 23.90049 89.68719 23.23796 -28.34130      33.33522 
1 1 1 -29 7  10 f 77.25053 18.59171  26.19630       10.38921  37.52237       16.22466  18.32471       13.52593  89.17110 27.59887 65.32998 24.91804 23.84112       37.18341 
1 1 1 -29 7  11 o 43.79908 13.26464  4.032492       5.978714  5.310545       7.104090  0.9296018      11.06922  43.68831 17.62808 43.90986 19.82558 -0.2215500     26.52929 
1 1 1 -29 7  12 o 146.2387 17.33037  78.56425       15.15711  78.56425       15.15711  0.000000       0.000000  146.2387 17.33037 ?        ?        ?              ?        
1 1 1 -29 7  13 o 56.19855 14.66742  6.230721       4.901497  2.676798       5.263167  29.45596       13.45467  35.71466 14.87264 76.68245 25.28512 -40.96778      29.33484 
1 1 1 -29 7  14 o 75.10957 13.85171  18.03601       5.461557  12.79569       6.123364  38.42362       12.07798  57.02778 16.81059 93.19138 22.02007 -36.16360      27.70342 
1 1 1 -29 7  15 o 33.51000 15.33753  -0.7832566     6.910752  -0.7832566     6.910752  0.000000       0.000000  33.51000 15.33753 ?        ?        ?              ?        
1 1 1 -29 7  16 o 61.66214 16.14726  15.25852       6.025185  15.25852       6.025185  0.000000       0.000000  61.66214 16.14726 ?        ?        ?              ?        
1 1 1 -29 8  1  o 35.18615 11.25729  -1.994435      5.142035  1.782935       5.987555  -12.60788      10.03652  37.03792 15.67011 33.33438 16.16646 3.703537       22.51459 
1 1 1 -29 8  2  o 68.45850 11.10936  6.948236       4.815389  -0.8467781     5.378429  38.44046       10.81057  31.67125 14.09571 105.2458 17.17504 -73.57451      22.21871 
1 1 1 -29 8  3  o 61.85537 12.77618  9.584118       5.579597  1.197671       6.764752  27.43011       9.868092  37.83672 16.34498 85.87402 19.64089 -48.03729      25.55236 
1 1 1 -29 8  4  o 49.95412 21.69848  4.672355       12.05373  4.672355       12.05373  0.000000       0.000000  49.95412 21.69848 ?        ?        ?              ?        
1 1 1 -29 8  5  o 49.95699 15.75002  3.075948       9.585349  0.4200098      14.17414  5.314146       13.01179  48.54807 22.12232 51.36592 22.42443 -2.817848      31.50003 
1 1 1 -29 8  6  o 49.81456 22.19986  3.495772       13.38824  3.495772       13.38824  0.000000       0.000000  49.81456 22.19986 ?        ?        ?              ?        
1 1 1 -29 8  7  f 76.27482 16.95981  24.62398       10.13779  40.84100       14.22992  7.909535       14.44652  98.37205 24.32394 54.17759 23.64079 44.19445       33.91962 
1 1 1 -29 8  8  o 56.60175 16.28611  11.92973       8.716983  13.93413       11.94176  9.643540       12.75360  59.00308 23.16611 54.20043 22.89718 4.802654       32.57222 
1 1 1 -29 8  9  o 39.86066 13.19334  -3.657611      7.446829  -5.163806      9.245220  -0.8751444     12.56585  35.65571 16.79165 44.06562 20.35431 -8.409904      26.38669 
1 1 1 -29 8  10 o 116.9256 16.05800  58.98742       10.56682  64.98745       13.61120  49.88571       16.76414  132.9424 17.11933 100.9089 27.17290 32.03352       32.11600 
1 1 1 -29 8  11 o 36.93386 16.78075  -0.3988474     8.080115  -0.3988474     8.080115  0.000000       0.000000  36.93386 16.78075 ?        ?        ?              ?        
1 1 1 -29 8  12 o 65.68337 22.72275  20.74631       10.86862  20.74631       10.86862  0.000000       0.000000  65.68337 22.72275 ?        ?        ?              ?        
1 1 1 -29 8  13 o 39.19741 12.15964  2.913132       5.552436  5.631275       6.503997  -4.391257      10.66194  41.53229 16.82885 36.86254 17.55613 4.669754       24.31929 
1 1 1 -29 8  14 o 35.53519 11.82732  -4.082405      5.923247  -8.584379      7.206328  5.293601       10.39972  27.55355 13.43814 43.51684 19.46687 -15.96329      23.65465 
1 1 1 -29 9  1  o 30.72735 14.36148  -4.075128      6.545985  -4.075128      6.545985  0.000000       0.000000  30.72735 14.36148 ?        ?        ?              ?        
1 1 1 -29 9  2  o 54.55481 13.78296  10.23178       5.311225  8.193477       6.341285  15.02224       9.721449  48.32267 17.30240 60.78695 21.45942 -12.46429      27.56591 
1 1 1 -29 9  3  o 79.64129 18.26508  25.21079       9.760628  48.31725       17.60495  14.95596       11.72823  99.29911 28.28061 59.98346 23.12271 39.31565       36.53016 
1 1 1 -29 9  4  o 60.17684 16.71546  14.52964       8.330007  19.12877       14.82363  12.40708       10.07040  64.17358 25.61427 56.18010 21.48338 7.993477       33.43092 
1 1 1 -29 9  5  o 61.55518 16.37019  16.72855       8.729603  9.020669       14.18582  21.42646       11.07488  53.40542 23.36183 69.70493 22.93812 -16.29950      32.74038 
1 1 1 -29 9  6  o 60.57032 15.51759  16.26375       7.855411  7.646322       13.64418  20.53642       9.607450  51.41952 22.68834 69.72112 21.17597 -18.30160      31.03518 
1 1 1 -29 9  7  o 40.83963 13.55600  -6.537883      7.510233  8.809916       13.71994  -13.10429      8.974149  51.94944 22.84346 29.72982 14.60262 22.21962       27.11199 
1 1 1 -29 9  8  o 34.87463 11.64856  -7.527455      6.346863  2.542167       9.838702  -14.70456      8.306266  42.40818 18.95532 27.34108 13.54444 15.06710       23.29712 
1 1 1 -29 9  9  o 35.49503 11.68612  -4.628088      6.051698  3.562414       9.324307  -10.58920      7.954720  42.41243 18.73283 28.57762 13.97651 13.83482       23.37224 
1 1 1 -29 9  10 o 43.14320 18.56150  5.239034       8.652273  5.239034       8.652273  0.000000       0.000000  43.14320 18.56150 ?        ?        ?              ?        
1 1 1 -29 9  11 o 33.55585 11.14120  -3.240328      5.687839  -0.5439252     8.258311  -5.673719      7.845215  36.03396 16.59318 31.07774 14.87186 4.956219       22.28241 
1 1 1 -29 9  12 o 41.83947 12.28160  5.266963       5.379513  9.704004       7.301677  -0.8311838E-03 7.955918  48.00425 18.30843 35.67468 16.37537 12.32957       24.56321 
1 1 1 -29 10 1  o 49.52843 22.35417  7.044192       14.05784  7.044192       14.05784  0.000000       0.000000  49.52843 22.35417 ?        ?        ?              ?        
1 1 1 -29 10 2  o 54.13040 23.35631  12.52409       13.78059  12.52409       13.78059  0.000000       0.000000  54.13040 23.35631 ?        ?        ?              ?        
1 1 1 -29 10 3  o 78.18956 18.27054  29.08915       9.227269  43.44881       17.16512  23.25323       10.94282  86.26420 28.56512 70.11493 22.78781 16.14927       36.54108 
1 1 1 -29 10 4  o 35.87521 12.02771  -5.085446      6.726798  -0.3881551     10.58947  -8.263218      8.709870  40.22730 18.61780 31.52313 15.23290 8.704170       24.05543 
1 1 1 -29 10 5  o 56.02194 16.32803  13.04322       8.512269  23.80836       14.51895  7.404791       10.50763  64.86559 25.51959 47.17829 20.37569 17.68729       32.65606 
1 1 1 -29 10 6  o 88.35909 15.75490  35.12974       8.256997  40.62449       12.72983  31.13892       10.84876  93.60268 22.92259 83.11549 21.61996 10.48719       31.50980 
1 1 1 -29 10 7  o 46.15165 16.12336  1.493621       8.349415  14.60603       37.67509  0.8163584      8.562325  54.41940 27.25368 37.88390 17.23623 16.53549       32.24672 
1 1 1 -29 10 8  o 57.04446 14.72428  15.57354       6.812098  10.97822       10.01899  19.52431       9.289804  49.97480 20.64099 64.11412 21.00398 -14.13932      29.44856 
1 1 1 -29 10 9  o 38.84512 12.30808  2.663239       5.905105  0.5034871      9.434798  4.054151       7.571474  38.10934 17.61499 39.58090 17.19497 -1.471561      24.61615 
1 1 1 -29 11 1  o 42.83408 13.75640  2.635348       6.977299  12.70652       12.75453  -1.665638      8.335052  50.95121 22.22364 34.71695 16.21926 16.23425       27.51281 
1 1 1 -29 11 2  o 57.36156 24.46542  20.37506       14.79889  20.37506       14.79889  0.000000       0.000000  57.36156 24.46542 ?        ?        ?              ?        
1 1 1 -29 11 3  o 45.99954 20.97474  7.179133       12.76813  7.179133       12.76813  0.000000       0.000000  45.99954 20.97474 ?        ?        ?              ?        
1 1 1 -29 11 4  o 53.92527 15.28828  13.30890       7.119432  22.21327       12.48130  9.014470       8.667843  61.38539 23.80023 46.46515 19.19570 14.92024       30.57656 
1 1 1 -28 0  1  o 20.72080 13.79685  -1.241400      4.613107  -1.241400      4.613107  0.000000       0.000000  20.72080 13.79685 20.72080 13.79685 -0.000000      0.000000 
1 1 1 -28 0  2  o 42.58963 19.34248  5.337839       5.932471  5.851381       6.057778  -6.691594      29.31891  36.13526 19.72009 49.04401 33.28129 -0.000000      0.000000 
1 1 1 -28 0  3  o 40.83200 20.70186  -9.268959      6.416180  -10.64079      6.574131  18.25486       29.44714  17.86386 12.82875 63.80015 39.36613 -0.000000      0.000000 
1 1 1 -28 0  4  o 43.91645 19.22869  6.912844       6.048118  7.820893       6.158173  -17.81341      32.13486  41.05138 20.53530 46.78152 32.51571 -0.000000      0.000000 
1 1 1 -28 0  5  f 59.64520 22.54820  14.15389       6.773616  14.46231       6.883595  4.732873       38.04523  59.41343 21.22217 59.87698 39.79077 -0.000000      0.000000 
1 1 1 -28 0  6  o 81.61006 23.36407  29.91047       8.736890  30.38878       8.978778  21.39022       37.89561  94.75854 17.63726 68.46157 43.27177 -0.000000      0.000000 
1 1 1 -28 0  7  o 41.89632 18.80719  5.984913       5.952054  7.144311       6.029237  -38.43111      37.31778  39.23799 20.16332 44.55466 31.75345 -0.000000      0.000000 
1 1 1 -28 0  8  o 95.14560 25.00851  43.90039       12.67616  45.50059       13.61992  33.53955       34.65645  114.3731 22.35546 75.91806 44.74299 -0.000000      0.000000 
1 1 1 -28 0  9  o 47.39414 22.60959  1.634032       9.081926  0.5931130      9.424932  15.15903       33.97337  32.11868 20.79483 62.66961 40.15406 -0.000000      0.000000 
1 1 1 -28 0  10 o 64.93979 22.18956  18.03149       7.951697  17.24735       8.487617  23.65912       22.73807  63.69587 23.87052 66.18370 37.41262 -0.000000      0.000000 
1 1 1 -28 0  11 o 67.95265 22.96129  16.42462       8.175249  12.93742       8.854904  36.56054       21.27802  52.09400 24.83721 83.81131 38.62637 -0.000000      0.000000 
1 1 1 -28 0  12 o 70.09720 16.56321  25.90639       9.255081  35.15489       10.46545  -7.282780      19.82533  100.9283 19.41242 39.26604 26.84247 -0.000000      0.000000 
1 1 1 -28 0  13 o 73.10857 36.81577  29.34746       19.86728  0.000000       0.000000  29.34746       19.86728  73.10857 36.81577 73.10857 36.81577 -0.000000      0.000000 
1 1 1 -28 0  14 o 32.68180 22.21730  -4.651686      13.18432  0.000000       0.000000  -4.651686      13.18432  32.68180 22.21730 32.68180 22.21730 -0.000000      0.000000 
1 1 1 -28 0  15 o 45.36210 27.84821  8.628473       14.57142  0.000000       0.000000  8.628473       14.57142  45.36210 27.84821 45.36210 27.84821 -0.000000      0.000000 
1 1 1 -28 0  16 f 105.6654 30.92700  46.68111       16.97524  0.000000       0.000000  46.68111       16.97524  105.6654 30.92700 105.6654 30.92700 -0.000000      0.000000 
1 1 1 -28 0  17 o 34.06000 23.62546  -8.194291      16.74548  0.000000       0.000000  -8.194291      16.74548  34.06000 23.62546 34.06000 23.62546 -0.000000      0.000000 
1 1 1 -28 0  18 o 112.5674 33.40643  56.73275       19.56635  0.000000       0.000000  56.73275       19.56635  112.5674 33.40643 112.5674 33.40643 -0.000000      0.000000 
1 1 1 -28 0  19 o 45.51935 28.83827  10.95233       16.94069  0.000000       0.000000  10.95233       16.94069  45.51935 28.83827 45.51935 28.83827 -0.000000      0.000000 
1 1 1 -28 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -28 0  21 o 23.89230 17.27191  -17.81404      12.87052  0.000000       0.000000  -17.81404      12.87052  23.89230 17.27191 23.89230 17.27191 -0.000000      0.000000 
1 1 1 -28 0  22 o 25.43196 17.99273  -8.073727      11.22690  0.000000       0.000000  -8.073727      11.22690  25.43196 17.99273 25.43196 17.99273 -0.000000      0.000000 
1 1 1 -28 1  1  o 75.14473 17.75002  20.21219       7.101830  -6.590437      31.38222  21.65890       7.290977  68.82343 31.92221 81.46603 15.53145 -12.64259      35.50005 
1 1 1 -28 1  2  o 45.62872 11.18302  5.958312       3.955282  8.838866       5.209257  2.036997       6.077900  52.23478 15.53222 39.02264 16.09316 13.21214       22.36604 
1 1 1 -28 1  3  o 65.92344 10.71750  14.26354       4.066422  14.13048       6.497718  14.34921       5.213595  65.22453 16.61191 66.62234 13.54636 -1.397812      21.43501 
1 1 1 -28 1  4  o 166.1827 12.92453  88.96184       12.78303  100.3773       19.19882  79.87096       17.13291  175.6696 18.27392 156.6958 18.28216 18.97374       25.84905 
1 1 1 -28 1  5  o 56.24767 11.61116  10.13286       4.486363  15.31908       6.267097  4.681673       6.425207  68.14101 15.70119 44.35432 17.10991 23.78670       23.22232 
1 1 1 -28 1  6  f 113.4601 11.81384  41.66265       7.954368  45.24680       10.97344  37.69418       11.54679  119.2410 15.38761 107.6793 17.93011 11.56165       23.62768 
1 1 1 -28 1  7  o 74.75713 14.30766  19.62957       6.822977  12.84851       10.12206  25.27646       9.236871  62.88118 21.91851 86.63307 18.39606 -23.75189      28.61531 
1 1 1 -28 1  8  o 176.8355 14.58103  103.2904       15.23903  84.20401       20.41125  127.3286       22.90643  157.6587 21.64738 196.0124 19.54013 -38.35371      29.16206 
1 1 1 -28 1  9  o 39.46764 11.66732  0.9564760      4.903221  4.878652       6.237019  -5.389603      7.933527  44.22755 16.90840 34.70773 16.08141 9.519821       23.33464 
1 1 1 -28 1  10 o 67.96864 14.01614  15.80914       6.067969  13.75682       8.356708  18.09806       8.825259  63.62000 19.82632 72.31730 19.81732 -8.697304      28.03229 
1 1 1 -28 1  11 o 84.03607 19.58541  26.44943       8.651642  27.37997       8.920918  11.72986       35.48061  90.43674 17.12064 77.63541 35.23119 12.80132       39.17082 
1 1 1 -28 1  12 o 75.42023 19.73443  18.31439       7.795589  18.53299       8.003572  14.27142       34.41932  73.37370 18.30037 77.46676 34.96981 -4.093063      39.46886 
1 1 1 -28 1  13 o 58.84337 16.17511  11.16922       7.184458  14.12653       7.366796  -46.36242      32.49253  63.92519 18.32362 53.76154 26.66049 10.16365       32.35023 
1 1 1 -28 1  14 f 63.76355 30.90731  -18.27413      36.55367  0.000000       0.000000  -18.27413      36.55367  ?        ?        63.76355 30.90731 ?              ?        
1 1 1 -28 1  15 o 70.96733 19.71318  19.43680       12.60662  24.12367       15.53094  10.38430       21.58445  76.96352 27.12883 64.97113 28.60883 11.99239       39.42636 
1 1 1 -28 1  16 o 66.84082 19.48821  16.47326       12.09461  17.99808       14.00520  12.00030       23.98713  67.84967 25.47515 65.83196 29.49879 2.017708       38.97643 
1 1 1 -28 1  17 o 50.45106 15.83112  2.244373       10.06812  9.468141       11.93620  -15.56947      18.74404  55.23366 22.63899 45.66846 22.13534 9.565205       31.66223 
1 1 1 -28 1  18 o 61.10808 17.36662  14.88567       9.383566  15.31764       11.15515  13.84033       17.35305  61.53990 22.80827 60.67626 26.19504 0.8636398      34.73323 
1 1 1 -28 1  19 o 54.14577 21.76890  11.21726       10.79118  11.21726       10.79118  0.000000       0.000000  54.14577 21.76890 ?        ?        ?              ?        
1 1 1 -28 1  20 o 64.91570 16.69295  16.04095       8.274644  7.119129       9.914421  36.52223       15.02170  47.14812 20.06503 82.68327 26.68357 -35.53514      33.38590 
1 1 1 -28 1  21 o 39.83090 18.88696  -2.342136      12.07524  0.000000       0.000000  -2.342136      12.07524  ?        ?        39.83090 18.88696 ?              ?        
1 1 1 -28 2  1  o 83.93919 12.07439  24.17149       5.908670  15.38423       8.724072  31.61825       8.031117  67.38142 20.11507 100.4970 13.36216 -33.11555      24.14878 
1 1 1 -28 2  2  o 30.37163 10.02596  -7.674582      4.785364  -15.26728      7.077769  -1.281131      6.494802  25.43410 12.58240 35.30916 15.61290 -9.875061      20.05192 
1 1 1 -28 2  3  o 127.6950 13.45556  55.17645       9.694345  45.01030       14.51718  63.35863       13.02382  114.2124 22.05167 141.1776 15.42504 -26.96524      26.91111 
1 1 1 -28 2  4  o 65.79242 9.943589  11.71486       3.881819  5.929936       4.719002  23.82107       6.826616  44.30705 14.98181 87.27779 13.07842 -42.97075      19.88718 
1 1 1 -28 2  5  o 51.66738 11.94409  7.689120       4.411156  4.015013       5.841608  12.56376       6.728648  41.94872 16.27733 61.38604 17.48409 -19.43732      23.88817 
1 1 1 -28 2  6  o 213.8012 20.45992  162.4616       25.23527  146.5467       31.30205  192.0094       42.65147  203.5932 25.70770 224.0091 31.83626 -20.41589      40.91984 
1 1 1 -28 2  7  o 159.4406 12.61872  82.34637       11.96310  71.18092       16.32606  95.29317       17.58022  147.3226 18.52958 171.5587 17.13426 -24.23611      25.23744 
1 1 1 -28 2  8  o 66.79139 12.50094  15.98664       5.450381  7.527461       8.724049  21.40219       6.980313  52.62428 20.02628 80.95850 14.96804 -28.33423      25.00188 
1 1 1 -28 2  9  o 74.47804 13.14324  18.89340       5.742774  18.96002       9.191755  18.85074       7.354937  73.92616 20.21074 75.02994 16.80791 -1.103783      26.28649 
1 1 1 -28 2  10 o 72.14642 20.27628  10.88315       8.364964  8.509804       8.785833  33.89000       27.35463  54.09003 20.20308 90.20280 35.16171 -36.11276      40.55256 
1 1 1 -28 2  11 o 63.49563 17.31418  12.93418       7.737606  15.02606       8.063948  -11.35299      27.47689  66.00861 19.24404 60.98265 28.78872 5.025951       34.62836 
1 1 1 -28 2  12 o 68.38108 19.03553  16.26134       8.071251  16.26134       8.071251  0.000000       0.000000  68.38108 19.03553 ?        ?        ?              ?        
1 1 1 -28 2  13 o 76.86268 19.15268  19.52713       6.963925  19.55705       7.122952  18.87923       33.14143  76.10598 16.14925 77.61938 34.73474 -1.513397      38.30536 
1 1 1 -28 2  14 f 86.87844 14.30722  24.44110       7.433847  24.44110       7.433847  0.000000       0.000000  86.87844 14.30722 ?        ?        ?              ?        
1 1 1 -28 2  15 o 68.41719 16.30312  18.46323       6.212190  19.78997       6.307992  -24.22354      35.78040  77.00243 14.22135 59.83194 29.34144 17.17049       32.60624 
1 1 1 -28 2  16 o 62.36562 19.37888  11.62343       10.63313  13.34923       10.99418  -13.36477      41.83464  60.67057 22.61197 64.06068 31.47798 -3.390110      38.75777 
1 1 1 -28 2  17 o 52.30832 21.35011  8.198681       10.56010  8.198681       10.56010  0.000000       0.000000  52.30832 21.35011 ?        ?        ?              ?        
1 1 1 -28 2  18 o 103.4993 22.59738  43.59542       13.59535  43.59542       13.59535  0.000000       0.000000  103.4993 22.59738 ?        ?        ?              ?        
1 1 1 -28 2  19 o 45.78559 19.50018  5.565674       9.377190  5.565674       9.377190  0.000000       0.000000  45.78559 19.50018 ?        ?        ?              ?        
1 1 1 -28 2  20 o 32.91090 15.76514  -6.642169      8.866291  -6.642169      8.866291  0.000000       0.000000  32.91090 15.76514 ?        ?        ?              ?        
1 1 1 -28 2  21 o 46.29610 18.78805  8.358249       8.119950  8.358249       8.119950  0.000000       0.000000  46.29610 18.78805 ?        ?        ?              ?        
1 1 1 -28 3  1  o 71.14447 12.60155  16.88984       5.235553  17.49095       8.533674  16.52701       6.629954  71.62452 19.42919 70.66443 16.05312 0.9600906      25.20309 
1 1 1 -28 3  2  o 127.5020 10.62945  51.58086       8.082326  51.76595       11.88361  51.42155       11.02490  127.4351 15.59240 127.5688 14.45054 -0.1336670     21.25890 
1 1 1 -28 3  3  o 60.83458 10.43710  11.94065       4.714479  -0.1998331     7.041761  21.80313       6.346821  38.10016 16.56717 83.56899 12.69886 -45.46883      20.87420 
1 1 1 -28 3  4  o 82.83572 11.63684  23.94504       5.965995  7.154235       8.482964  40.37827       8.392151  51.82769 19.74176 113.8438 12.32588 -62.01606      23.27368 
1 1 1 -28 3  5  o 71.03425 11.67458  16.71484       4.837036  16.03109       6.443996  17.59731       7.320783  69.58627 15.83971 72.48223 17.15479 -2.895966      23.34915 
1 1 1 -28 3  6  o 82.56607 12.77038  22.96247       6.157994  18.40236       8.557631  27.85946       8.868102  73.33317 19.26323 91.79898 16.77075 -18.46581      25.54075 
1 1 1 -28 3  7  o 58.58502 12.80610  10.83642       5.244865  16.56947       7.584620  5.582613       7.260697  69.92805 18.02242 47.24199 18.19828 22.68605       25.61221 
1 1 1 -28 3  8  o 73.35941 17.11659  20.24795       7.370888  22.16303       7.636272  -5.876873      28.20427  81.79096 16.18399 64.92786 30.16603 16.86311       34.23318 
1 1 1 -28 3  9  o 91.43561 20.77697  22.08306       7.858173  19.76993       8.153698  52.26905       29.45494  76.18138 18.15394 106.6898 37.37867 -30.50845      41.55394 
1 1 1 -28 3  10 o 103.6610 20.11040  39.86651       9.553542  39.58086       10.05837  42.49974       30.53934  111.0227 15.14851 96.29935 37.25904 14.72331       40.22080 
1 1 1 -28 3  11 o 169.7310 22.44475  110.5236       17.60120  107.2898       19.67577  123.4784       39.38123  179.4610 18.33224 160.0010 40.97555 19.45995       44.88950 
1 1 1 -28 3  12 f 60.24948 17.72155  8.969221       6.874830  9.176917       7.135004  6.276108       25.69256  53.29930 18.41231 67.19966 30.28532 -13.90036      35.44311 
1 1 1 -28 3  13 o 45.23471 17.70690  5.131353       6.959303  5.131353       6.959303  0.000000       0.000000  45.23471 17.70690 ?        ?        ?              ?        
1 1 1 -28 3  14 o 102.2001 14.15187  33.91656       8.649905  33.91656       8.649905  0.000000       0.000000  102.2001 14.15187 ?        ?        ?              ?        
1 1 1 -28 3  15 o 70.58406 17.04687  17.51616       7.115013  17.51616       7.115013  0.000000       0.000000  70.58406 17.04687 ?        ?        ?              ?        
1 1 1 -28 3  16 o 116.2844 12.99794  44.10269       9.039454  44.10269       9.039454  0.000000       0.000000  116.2844 12.99794 ?        ?        ?              ?        
1 1 1 -28 3  17 o 79.52247 21.78450  25.36051       10.66640  25.36051       10.66640  0.000000       0.000000  79.52247 21.78450 ?        ?        ?              ?        
1 1 1 -28 3  18 o 43.34446 18.77988  3.411921       8.983689  3.411921       8.983689  0.000000       0.000000  43.34446 18.77988 ?        ?        ?              ?        
1 1 1 -28 3  19 o 37.99204 17.36958  -0.6829082     8.829680  -0.6829082     8.829680  0.000000       0.000000  37.99204 17.36958 ?        ?        ?              ?        
1 1 1 -28 3  20 f 62.02328 17.27772  19.90050       8.604308  19.56244       9.117785  22.65080       26.00683  65.82800 20.74119 58.21857 27.63839 7.609425       34.55543 
1 1 1 -28 3  21 o 48.89475 19.31784  10.39329       8.352541  10.39329       8.352541  0.000000       0.000000  48.89475 19.31784 ?        ?        ?              ?        
1 1 1 -28 4  1  o 131.5838 12.72388  55.01292       9.483952  39.76232       12.35233  76.91328       14.80236  108.2734 19.80556 154.8942 15.97899 -46.62074      25.44776 
1 1 1 -28 4  2  o 94.89572 17.23812  24.92270       8.459974  18.44889       9.454933  50.91702       18.94601  73.00997 20.70164 116.7815 27.56906 -43.77149      34.47624 
1 1 1 -28 4  3  o 160.5657 12.82460  69.37388       11.10420  50.77639       12.77879  126.7105       22.43772  125.2340 17.06165 195.8974 19.15154 -70.66341      25.64919 
1 1 1 -28 4  4  o 41.27937 13.96770  -9.749729      8.015334  -8.644377      9.082877  -13.64025      17.04029  34.99352 16.52962 47.56521 22.52018 -12.57169      27.93540 
1 1 1 -28 4  5  f 76.02740 12.17216  20.28321       5.771088  9.957011       8.611812  28.70065       7.775251  56.62636 20.17534 95.42845 13.62355 -38.80209      24.34431 
1 1 1 -28 4  6  f 77.54228 17.72711  19.00512       7.343883  17.97705       7.908279  25.44624       19.79474  72.70461 18.22305 82.37996 30.41252 -9.675354      35.45421 
1 1 1 -28 4  7  o 131.6130 14.02927  46.10995       8.791787  39.34434       9.601668  81.21552       21.87165  111.2419 14.43219 151.9841 24.06230 -40.74225      28.05855 
1 1 1 -28 4  8  o 73.86584 15.69629  18.43090       6.204488  18.34336       6.740270  18.91676       15.87970  74.33994 15.65501 73.39174 27.21056 0.9482040      31.39258 
1 1 1 -28 4  9  o 65.56251 17.28456  12.23968       6.245403  12.01188       6.526791  14.71199       21.50182  59.66396 17.28967 71.46106 29.93478 -11.79710      34.56912 
1 1 1 -28 4  10 o 73.30254 19.51629  18.83263       10.66351  19.14126       12.10436  17.76286       22.53570  72.59445 23.98497 74.01064 30.79389 -1.416183      39.03258 
1 1 1 -28 4  11 o 52.88554 16.56746  5.071004       6.336750  6.092224       6.512509  -13.08644      27.46099  46.52774 17.39097 59.24334 28.20420 -12.71560      33.13492 
1 1 1 -28 4  12 o 49.51921 17.51922  7.695267       6.482600  7.695267       6.482600  0.000000       0.000000  49.51921 17.51922 ?        ?        ?              ?        
1 1 1 -28 4  13 o 69.18291 17.89276  16.81934       7.458642  16.81934       7.458642  0.000000       0.000000  69.18291 17.89276 ?        ?        ?              ?        
1 1 1 -28 4  14 f 72.69720 16.75337  18.42537       7.134361  18.42537       7.134361  0.000000       0.000000  72.69720 16.75337 ?        ?        ?              ?        
1 1 1 -28 4  15 o 92.64047 13.96572  28.26924       7.737674  28.26924       7.737674  0.000000       0.000000  92.64047 13.96572 ?        ?        ?              ?        
1 1 1 -28 4  16 o 43.92722 16.45251  5.932231       5.834432  5.932231       5.834432  0.000000       0.000000  43.92722 16.45251 ?        ?        ?              ?        
1 1 1 -28 4  17 o 63.44339 18.82671  14.61855       9.205529  12.61149       9.856564  28.32369       25.75651  56.95304 21.37391 69.93374 30.99896 -12.98069      37.65341 
1 1 1 -28 4  18 o 53.74218 17.50280  7.784984       8.772743  7.227052       9.133559  14.43100       31.52317  47.61393 19.69024 59.87043 28.94281 -12.25651      35.00560 
1 1 1 -28 4  19 f 50.21288 20.01994  9.999532       9.046442  9.999532       9.046442  0.000000       0.000000  50.21288 20.01994 ?        ?        ?              ?        
1 1 1 -28 4  20 o 56.52050 17.41485  7.183454       8.032587  0.3522989      8.704606  46.37035       20.84839  37.45714 17.16957 75.58386 30.30370 -38.12672      34.82970 
1 1 1 -28 5  1  o 51.53962 12.24122  5.486349       5.848433  -9.533110      9.089894  16.09574       7.639710  34.30560 16.30171 68.77364 18.26592 -34.46804      24.48244 
1 1 1 -28 5  2  o 99.64893 16.03630  22.80407       9.397783  31.97380       9.557034  -245.4881      51.69505  99.64893 16.03630 ?        ?        ?              ?        
1 1 1 -28 5  3  o 81.10960 15.44854  12.62647       7.614181  2.751423       8.576801  49.35956       16.54186  45.20895 18.91944 117.0102 24.42713 -71.80130      30.89708 
1 1 1 -28 5  4  o 75.55920 16.89195  15.49144       7.134467  11.58626       7.917212  32.36314       16.45626  59.13731 19.39111 91.98109 27.66473 -32.84378      33.78391 
1 1 1 -28 5  5  o 47.16446 14.71822  1.492033       6.269455  1.770390       6.829849  0.1577385E-02  15.80411  40.11566 16.84111 54.21326 24.14294 -14.09760      29.43645 
1 1 1 -28 5  6  f 87.44502 17.62519  22.94025       10.10057  10.08490       12.31508  49.36109       17.65504  59.91299 23.52477 114.9771 26.25215 -55.06408      35.25039 
1 1 1 -28 5  7  o 56.41896 18.46466  10.51373       7.180021  10.51373       7.180021  0.000000       0.000000  56.41896 18.46466 ?        ?        ?              ?        
1 1 1 -28 5  8  f 87.15257 16.67515  23.24463       6.851254  21.10839       7.396121  36.16173       18.18702  79.45007 16.11664 94.85506 29.19753 -15.40499      33.35029 
1 1 1 -28 5  9  o 131.7566 13.74354  50.49584       8.848655  44.86791       9.798860  75.36516       20.59840  118.5580 13.81970 144.9553 23.76037 -26.39732      27.48708 
1 1 1 -28 5  10 o 138.7158 16.02570  67.27050       10.88794  65.87976       12.48528  71.68641       22.24770  142.8426 14.61485 134.5891 28.52539 8.253464       32.05140 
1 1 1 -28 5  11 o 104.0242 16.70327  35.20070       7.764140  32.86543       8.399714  48.90366       20.34709  101.0153 13.90373 107.0332 30.37569 -6.017960      33.40653 
1 1 1 -28 5  12 o 64.79211 22.11415  15.29245       10.28257  15.29245       10.28257  0.000000       0.000000  64.79211 22.11415 ?        ?        ?              ?        
1 1 1 -28 5  13 o 138.2694 15.15635  63.36423       12.53335  63.36423       12.53335  0.000000       0.000000  138.2694 15.15635 ?        ?        ?              ?        
1 1 1 -28 5  14 o 48.10650 20.14892  5.111769       9.739370  5.111769       9.739370  0.000000       0.000000  48.10650 20.14892 ?        ?        ?              ?        
1 1 1 -28 5  15 o 52.98722 19.87999  9.714970       8.525707  9.714970       8.525707  0.000000       0.000000  52.98722 19.87999 ?        ?        ?              ?        
1 1 1 -28 5  16 o 64.22221 28.77356  18.40249       22.81392  0.000000       0.000000  18.40249       22.81392  ?        ?        64.22221 28.77356 ?              ?        
1 1 1 -28 5  17 o 47.77943 22.72704  -2.530710      17.75346  0.000000       0.000000  -2.530710      17.75346  ?        ?        47.77943 22.72704 ?              ?        
1 1 1 -28 5  18 o 40.93191 20.23765  -16.93114      18.21579  0.000000       0.000000  -16.93114      18.21579  ?        ?        40.93191 20.23765 ?              ?        
1 1 1 -28 5  19 o 42.34988 14.05801  1.671731       5.940083  0.6984907      6.305095  9.354758       17.71527  34.07735 15.20710 50.62241 23.64857 -16.54506      28.11602 
1 1 1 -28 5  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -28 6  1  o 73.17656 20.54642  17.91209       11.39009  2.215570       34.08580  19.88511       12.08476  72.17809 33.40416 74.17503 23.93289 -1.996941      41.09283 
1 1 1 -28 6  2  o 88.68343 22.86104  28.98865       13.27168  38.86086       32.16989  26.96381       14.56929  92.89855 37.50256 84.46831 26.15468 8.430244       45.72208 
1 1 1 -28 6  3  o 78.94894 22.11601  21.20495       12.65498  22.29376       34.51798  21.03587       13.60208  82.19634 36.18647 75.70153 25.43639 6.494812       44.23201 
1 1 1 -28 6  4  o 94.88696 20.79251  35.94945       12.34037  35.10459       24.50060  36.23664       14.28462  90.62045 33.75925 99.15347 24.28224 -8.533028      41.58502 
1 1 1 -28 6  5  o 63.69495 16.91808  10.44072       10.70269  -16.05098      18.68601  23.37470       13.05653  48.16209 23.02143 79.22780 24.79716 -31.06571      33.83615 
1 1 1 -28 6  6  o 51.09022 16.07844  0.3280722      9.726390  -2.124532      15.83730  1.813329       12.32447  52.04171 23.58572 50.13874 21.85815 1.902969       32.15688 
1 1 1 -28 6  7  o 87.41544 18.17064  29.67725       10.33893  23.75860       15.18461  34.79264       14.11665  78.54525 26.87300 96.28562 24.46489 -17.74037      36.34129 
1 1 1 -28 6  8  o 54.85069 23.68601  4.458685       14.19523  4.458685       14.19523  0.000000       0.000000  54.85069 23.68601 ?        ?        ?              ?        
1 1 1 -28 6  9  o 130.8190 16.25419  55.19847       11.82265  35.68739       14.37850  95.92286       20.77304  96.40369 24.79740 165.2342 21.02102 -68.83054      32.50837 
1 1 1 -28 6  10 o 58.66532 16.48694  8.039953       8.090428  3.562858       9.633094  18.75805       14.90481  47.02653 19.88498 70.30411 26.30333 -23.27758      32.97389 
1 1 1 -28 6  11 o 52.14351 16.21360  0.5180508      7.911438  -3.164023      8.854165  15.09940       17.61977  38.08726 17.40553 66.19975 27.36002 -28.11249      32.42720 
1 1 1 -28 6  12 o 101.7866 20.08625  37.80628       11.79325  37.80628       11.79325  0.000000       0.000000  101.7866 20.08625 ?        ?        ?              ?        
1 1 1 -28 6  13 f 49.05204 20.48074  5.758677       10.01824  5.758677       10.01824  0.000000       0.000000  49.05204 20.48074 ?        ?        ?              ?        
1 1 1 -28 6  14 o 34.24270 15.60273  -2.123072      7.049428  -2.123072      7.049428  0.000000       0.000000  34.24270 15.60273 ?        ?        ?              ?        
1 1 1 -28 6  15 o 71.56914 16.34044  19.39850       6.989884  16.61823       7.930858  29.07366       14.79470  65.40339 19.08945 77.73489 26.52608 -12.33150      32.68087 
1 1 1 -28 6  16 o 41.39414 13.36144  1.342288       6.062314  1.846745       6.681757  -1.006220      14.41698  37.35493 16.19045 45.43335 21.25986 -8.078415      26.72288 
1 1 1 -28 6  17 o 44.84767 14.16946  1.576411       6.000941  -1.512803      6.637421  15.40606       14.04368  32.74229 15.00267 56.95304 24.04192 -24.21075      28.33891 
1 1 1 -28 6  18 o 81.90334 15.10418  23.67552       5.542730  20.75786       5.932236  43.73029       15.55283  75.90244 13.56610 87.90423 26.99084 -12.00179      30.20836 
1 1 1 -28 6  19 o 32.12982 13.48588  2.215104       4.378132  2.215104       4.378132  0.000000       0.000000  32.12982 13.48588 ?        ?        ?              ?        
1 1 1 -28 7  1  f 51.61655 14.88036  -1.204561      7.210715  -8.750666      8.525191  17.76401       13.51637  33.15254 15.76353 70.08055 25.24305 -36.92801      29.76072 
1 1 1 -28 7  2  o 72.21773 13.75784  7.801495       6.461782  -1.742392      7.307219  42.03456       13.83925  36.41924 16.30295 108.0162 22.16589 -71.59698      27.51568 
1 1 1 -28 7  3  o 52.73743 15.02047  6.208229       6.266063  5.117205       7.101678  10.04318       13.31446  45.59100 17.87588 59.88385 24.14356 -14.29285      30.04095 
1 1 1 -28 7  4  o 77.21033 15.60909  19.41901       6.667848  17.00973       7.591275  27.55413       13.94931  69.98203 18.02710 84.43864 25.48721 -14.45662      31.21817 
1 1 1 -28 7  5  o 114.3242 23.35920  48.93161       14.94021  83.37172       30.88143  38.40749       17.07096  131.2213 37.48495 97.42714 27.88344 33.79416       46.71839 
1 1 1 -28 7  6  o 118.1587 22.63802  51.05185       15.41503  51.05185       15.41503  0.000000       0.000000  118.1587 22.63802 ?        ?        ?              ?        
1 1 1 -28 7  7  f 82.49897 17.00202  26.11700       8.887884  24.75894       12.15566  27.67707       13.02841  80.46170 23.67579 84.53624 24.40763 -4.074539      34.00404 
1 1 1 -28 7  8  o 86.15829 18.47483  27.62933       10.76106  45.63105       17.18435  16.01600       13.80239  106.0122 27.02320 66.30441 25.19970 39.70777       36.94967 
1 1 1 -28 7  9  o 57.82973 15.78563  10.90794       7.693966  10.13853       10.27891  11.88832       11.60281  56.17576 21.64915 59.48370 22.97952 -3.307934      31.57125 
1 1 1 -28 7  10 o 47.24651 14.41222  3.245832       7.401445  3.090864       10.11052  3.424777       10.86456  46.51934 20.03921 47.97369 20.71904 -1.454350      28.82445 
1 1 1 -28 7  11 o 58.86227 14.44648  9.324550       6.039175  4.038789       7.154020  22.43141       11.26538  42.79831 17.53256 74.92624 22.96547 -32.12793      28.89297 
1 1 1 -28 7  12 o 42.24767 17.22701  4.193206       6.866823  4.193206       6.866823  0.000000       0.000000  42.24767 17.22701 ?        ?        ?              ?        
1 1 1 -28 7  13 o 41.40924 17.24719  3.688723       7.079795  3.688723       7.079795  0.000000       0.000000  41.40924 17.24719 ?        ?        ?              ?        
1 1 1 -28 7  14 o 54.60358 14.39896  11.62245       6.269729  12.81481       7.537595  8.945007       11.29510  57.36108 18.92594 51.84607 21.70552 5.515011       28.79793 
1 1 1 -28 7  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -28 7  16 o 40.87891 12.33970  3.960181       5.492253  6.742181       6.535323  -2.728903      10.13379  43.98566 17.17529 37.77216 17.72237 6.213501       24.67940 
1 1 1 -28 7  17 o 47.17693 12.88945  9.063198       5.231607  10.65302       5.952546  3.666653       10.96698  51.35397 16.81267 42.99987 19.54189 8.354099       25.77889 
1 1 1 -28 7  18 o 42.51237 15.40501  6.912452       5.044448  6.912452       5.044448  0.000000       0.000000  42.51237 15.40501 ?        ?        ?              ?        
1 1 1 -28 8  1  o 32.25114 10.64533  -5.246164      5.009689  -3.753667      7.572674  -6.407683      6.680451  34.66556 15.93575 29.83673 14.11894 4.828829       21.29066 
1 1 1 -28 8  2  o 60.56980 14.10502  13.23986       5.983645  15.14741       7.369565  9.549369       10.25052  65.46684 18.17685 55.67277 21.57334 9.794064       28.21005 
1 1 1 -28 8  3  o 57.13789 14.74262  10.43981       7.690475  -8.149369      14.73176  17.40344       9.016592  45.25277 21.27562 69.02300 20.41390 -23.77023      29.48524 
1 1 1 -28 8  4  o 107.3540 16.05340  43.40932       9.763588  40.86283       16.30207  44.83366       12.19213  100.0619 26.73305 114.6460 17.78174 -14.58402      32.10680 
1 1 1 -28 8  5  o 53.25332 16.23993  5.192910       9.376740  4.315385       14.20508  5.870533       12.48268  53.47460 23.38526 53.03204 22.54043 0.4425621      32.47986 
1 1 1 -28 8  6  o 92.83802 17.95692  35.28012       11.05506  50.21496       15.76787  20.84115       15.50390  114.0454 23.88337 71.63062 26.82141 42.41479       35.91384 
1 1 1 -28 8  7  o 91.64977 17.22753  34.80047       10.07108  43.73994       13.63226  24.05910       14.94314  107.8242 21.88763 75.47531 26.60983 32.34890       34.45506 
1 1 1 -28 8  8  o 64.55007 16.66631  14.91888       9.311586  25.12487       12.76376  3.307005       13.61452  78.12061 24.52849 50.97953 22.57027 27.14109       33.33263 
1 1 1 -28 8  9  o 49.15416 15.68978  1.240430       9.841146  -8.522787      17.48118  5.770147       11.90721  47.32123 22.52142 50.98709 21.85092 -3.665867      31.37956 
1 1 1 -28 8  10 o 57.43275 15.04327  12.47281       7.107743  15.37098       8.681835  6.581840       12.37778  63.13201 20.27648 51.73349 22.22757 11.39852       30.08655 
1 1 1 -28 8  11 o 63.97456 16.02417  16.41841       7.103797  16.16920       8.085944  17.26141       14.87160  64.61557 19.38270 63.33355 25.52268 1.282024       32.04834 
1 1 1 -28 8  12 o 54.32462 18.65766  11.24874       7.321265  11.24874       7.321265  0.000000       0.000000  54.32462 18.65766 ?        ?        ?              ?        
1 1 1 -28 8  13 o 42.25344 19.13462  1.184451       10.40027  1.184451       10.40027  0.000000       0.000000  42.25344 19.13462 ?        ?        ?              ?        
1 1 1 -28 8  14 o 31.59748 14.04990  0.3237008E-01  5.331312  0.3237008E-01  5.331312  0.000000       0.000000  31.59748 14.04990 ?        ?        ?              ?        
1 1 1 -28 8  15 o 48.32599 13.34765  9.319129       5.552403  9.934909       6.966636  8.246880       9.193018  49.54218 18.08050 47.10980 19.64012 2.432381       26.69529 
1 1 1 -28 8  16 o 42.59941 12.18066  3.937717       5.183929  -2.544650      6.753952  13.23205       8.087240  31.19197 14.58167 54.00686 19.51535 -22.81488      24.36133 
1 1 1 -28 9  1  o 67.10957 16.06231  17.87301       7.777316  14.62917       12.36008  19.99913       10.00658  62.36097 23.81175 71.85817 21.56368 -9.497196      32.12463 
1 1 1 -28 9  2  o 77.36413 17.67944  21.64463       8.992968  37.89373       16.12998  14.31558       10.83286  93.04725 27.24279 61.68101 22.54066 31.36624       35.35888 
1 1 1 -28 9  3  o 64.89140 17.02128  16.02356       8.356299  18.28108       15.11071  15.02903       10.02943  66.99747 26.12866 62.78532 21.82177 4.212154       34.04257 
1 1 1 -28 9  4  o 50.24602 15.40473  2.975761       7.801093  12.36080       14.58232  -0.7870479     9.233465  60.00817 24.85289 40.48386 18.20869 19.52431       30.80946 
1 1 1 -28 9  5  o 42.71878 13.87395  -1.378734      7.547101  -7.506032      14.77220  0.7855040      8.779367  44.27019 20.96238 41.16737 18.18033 3.102821       27.74790 
1 1 1 -28 9  6  o 39.61679 13.26315  -5.641557      7.464985  -6.122682      14.20966  -5.458156      8.773162  44.07017 20.77352 35.16342 16.49562 8.906746       26.52630 
1 1 1 -28 9  7  o 52.41156 14.07667  9.437580       6.102661  11.29864       8.874670  7.768144       8.405370  55.40643 20.37849 49.41668 19.42493 5.989746       28.15334 
1 1 1 -28 9  8  o 42.33960 12.98400  -2.676565      6.705642  10.77305       10.13277  -13.15651      8.944434  54.50299 21.35745 30.17621 14.77148 24.32679       25.96801 
1 1 1 -28 9  9  o 57.93828 14.28905  11.15130       6.756223  22.72097       10.26647  2.313112       8.973092  73.72389 21.77685 42.15266 18.50614 31.57123       28.57811 
1 1 1 -28 9  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -28 9  11 o 68.49245 19.50161  19.25406       8.372551  19.25406       8.372551  0.000000       0.000000  68.49245 19.50161 ?        ?        ?              ?        
1 1 1 -28 9  12 o 98.56360 15.66773  41.82347       8.805080  46.56549       14.33206  38.94851       11.15946  99.65893 24.27166 97.46827 19.81911 2.190659       31.33545 
1 1 1 -28 9  13 f 55.79833 18.62083  13.18578       7.288945  13.18578       7.288945  0.000000       0.000000  55.79833 18.62083 ?        ?        ?              ?        
1 1 1 -28 9  14 o 46.93169 17.15450  8.858146       6.274813  8.858146       6.274813  0.000000       0.000000  46.93169 17.15450 ?        ?        ?              ?        
1 1 1 -28 10 1  o 39.18673 13.34769  -8.577970      7.756340  -1.501115      15.10907  -11.11033      9.038175  46.94976 21.90161 31.42370 15.26312 15.52606       26.69538 
1 1 1 -28 10 2  o 73.58619 17.43463  18.12129       9.266805  46.30601       17.05182  6.308535       11.03925  98.04463 27.80135 49.12774 21.04637 48.91689       34.86925 
1 1 1 -28 10 3  o 50.09791 15.35936  4.874639       7.948448  13.82199       14.19050  0.7841538      9.594843  58.66108 24.42399 41.53474 18.63084 17.12633       30.71872 
1 1 1 -28 10 4  o 45.71318 14.17984  1.888533       7.245227  10.78852       12.07369  -3.119899      9.057246  54.47752 22.59258 36.94885 17.14197 17.52867       28.35968 
1 1 1 -28 10 5  o 61.63730 14.31282  11.41666       7.755626  30.68139       11.49104  -4.701005      10.51064  85.13143 22.30247 38.14317 17.94510 46.98826       28.62563 
1 1 1 -28 10 6  f 42.66279 12.97544  2.913226       6.235071  7.722384       8.630824  -2.336283      9.017312  48.10434 19.42307 37.22124 17.21024 10.88310       25.95088 
1 1 1 -28 10 7  o 63.11114 15.63774  17.55317       7.237044  19.23989       11.04361  16.28364       9.580975  64.86033 22.87491 61.36195 21.32826 3.498383       31.27549 
1 1 1 -28 10 8  o 41.07457 12.95664  2.138666       6.303839  3.102348       10.20556  1.544159       8.015827  43.33360 19.34178 38.81553 17.24510 4.518066       25.91328 
1 1 1 -28 10 9  o 39.05379 18.15209  -1.341955      10.22915  -1.341955      10.22915  0.000000       0.000000  39.05379 18.15209 ?        ?        ?              ?        
1 1 1 -28 10 10 o 43.71049 12.95179  5.488461       6.121616  -1.564841      9.836174  9.947534       7.820820  37.90521 17.67871 49.51578 18.93300 -11.61057      25.90357 
1 1 1 -28 10 11 o 43.73850 13.70204  5.542134       6.773052  -23.06475      22.54579  8.379960       7.101056  41.23406 20.71078 46.24295 17.94566 -5.008892      27.40407 
1 1 1 -28 10 12 o 35.76080 11.58762  -0.8551155     5.843564  4.088511       7.900810  -6.825329      8.682479  39.96267 17.45927 31.55893 15.24025 8.403736       23.17524 
1 1 1 -28 11 1  f 89.31848 25.76047  40.57553       14.51974  40.57553       14.51974  0.000000       0.000000  89.31848 25.76047 ?        ?        ?              ?        
1 1 1 -28 11 2  o 42.10596 13.31750  2.911426       6.879886  -9.229857      14.68057  6.328361       7.788053  39.95961 19.41916 44.25231 18.22962 -4.292698      26.63500 
1 1 1 -28 11 3  o 43.75529 13.42229  4.513018       6.205794  8.597136       10.55895  2.357799       7.670390  48.71365 20.71855 38.79692 17.06964 9.916737       26.84457 
1 1 1 -28 11 4  o 63.91679 15.45246  17.82982       7.284710  28.26204       11.55111  10.94082       9.386703  76.58308 23.21032 51.25050 20.40576 25.33259       30.90492 
1 1 1 -28 11 5  o 37.12983 12.17753  -1.186108      6.163721  0.8854948      10.32641  -2.332660      7.682334  40.53352 18.62427 33.72613 15.69413 6.807392       24.35507 
1 1 1 -28 11 6  o 73.32982 15.42089  24.52136       7.113738  29.15577       11.49742  21.64676       9.055075  77.11567 23.10817 69.54396 20.42616 7.571709       30.84178 
1 1 1 -28 11 7  o 57.22270 13.68480  8.495341       6.890368  31.72297       11.26625  -5.384652      8.709064  81.56509 22.40713 32.88031 15.71673 48.68478       27.36960 
1 1 1 -28 11 8  o 45.21625 19.80080  7.074901       10.21507  7.074901       10.21507  0.000000       0.000000  45.21625 19.80080 ?        ?        ?              ?        
1 1 1 -28 11 9  o 39.14885 12.21948  1.507160       6.030764  -6.248588      8.565948  9.129766       8.492105  31.60750 15.23193 46.69020 19.11155 -15.08270      24.43896 
1 1 1 -27 0  1  o 106.7699 17.43818  37.69413       10.24314  37.69413       10.24314  0.000000       0.000000  106.7699 17.43818 106.7699 17.43818 -0.000000      0.000000 
1 1 1 -27 0  2  o 68.01656 21.01651  20.34571       7.111382  20.98051       7.316081  9.475368       30.27468  77.03452 18.29459 58.99861 37.84287 -0.000000      0.000000 
1 1 1 -27 0  3  o 80.66373 43.04982  35.45706       28.27534  0.000000       0.000000  35.45706       28.27534  80.66373 43.04982 80.66373 43.04982 -0.000000      0.000000 
1 1 1 -27 0  4  o 117.3289 24.98675  25.51979       8.217138  21.42906       8.425578  105.1425       37.17215  75.57804 21.51306 159.0799 45.10586 -0.000000      0.000000 
1 1 1 -27 0  5  o 39.36781 18.13895  3.841716       5.725695  4.385328       5.884510  -5.823545      24.81260  32.81335 18.83506 45.92228 31.00527 -0.000000      0.000000 
1 1 1 -27 0  6  o 38.36760 19.48077  -1.202719      6.010282  -1.006114      6.110734  -7.035648      33.28429  24.50985 16.17377 52.22535 35.44590 -0.000000      0.000000 
1 1 1 -27 0  7  o 43.46819 20.62519  3.953860       5.749012  4.146378       5.831354  -2.718944      34.33114  32.22461 18.63862 54.71177 36.79939 -0.000000      0.000000 
1 1 1 -27 0  8  o 115.3652 25.58914  64.85892       15.43711  70.72029       17.30938  42.07665       34.12560  145.9153 21.12260 84.81511 46.61600 -0.000000      0.000000 
1 1 1 -27 0  9  o 129.5652 24.70630  76.52901       17.36137  97.39964       22.07325  42.67333       28.11346  171.1284 22.67861 88.00195 43.90086 -0.000000      0.000000 
1 1 1 -27 0  10 o 57.02897 21.36228  7.637856       7.101531  4.077856       7.593603  32.46642       20.05389  34.16813 20.54990 79.88981 37.45784 -0.000000      0.000000 
1 1 1 -27 0  11 o 81.07492 19.05165  32.52074       9.294216  37.70005       10.55693  14.67194       19.59773  105.8944 18.31143 56.25544 33.41486 -0.000000      0.000000 
1 1 1 -27 0  12 o 59.11741 19.99950  16.56444       7.612000  17.16849       8.386400  13.73937       18.13651  63.76355 23.67071 54.47127 32.24311 -0.000000      0.000000 
1 1 1 -27 0  13 o 53.30823 31.02411  13.55297       16.31063  0.000000       0.000000  13.55297       16.31063  53.30823 31.02411 53.30823 31.02411 -0.000000      0.000000 
1 1 1 -27 0  14 o 37.83699 25.64258  -5.010700      17.28851  0.000000       0.000000  -5.010700      17.28851  37.83699 25.64258 37.83699 25.64258 -0.000000      0.000000 
1 1 1 -27 0  15 f 42.96053 27.81243  3.343416       16.85580  0.000000       0.000000  3.343416       16.85580  42.96053 27.81243 42.96053 27.81243 -0.000000      0.000000 
1 1 1 -27 0  16 o 72.67600 34.00428  27.54143       16.51751  0.000000       0.000000  27.54143       16.51751  72.67600 34.00428 72.67600 34.00428 -0.000000      0.000000 
1 1 1 -27 0  17 o 66.89384 32.57283  23.96448       15.32384  0.000000       0.000000  23.96448       15.32384  66.89384 32.57283 66.89384 32.57283 -0.000000      0.000000 
1 1 1 -27 0  18 o 37.32291 24.46763  1.652823       13.63835  0.000000       0.000000  1.652823       13.63835  37.32291 24.46763 37.32291 24.46763 -0.000000      0.000000 
1 1 1 -27 0  19 o 57.89735 29.94778  18.92224       13.35451  0.000000       0.000000  18.92224       13.35451  57.89735 29.94778 57.89735 29.94778 -0.000000      0.000000 
1 1 1 -27 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -27 0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -27 0  22 o 50.70635 27.67221  16.52293       11.92852  0.000000       0.000000  16.52293       11.92852  50.70635 27.67221 50.70635 27.67221 -0.000000      0.000000 
1 1 1 -27 0  23 o 60.26749 25.77438  19.70374       9.483344  0.000000       0.000000  19.70374       9.483344  60.26749 25.77438 60.26749 25.77438 -0.000000      0.000000 
1 1 1 -27 1  1  o 97.03262 11.20859  31.17842       5.989643  46.11346       8.627559  17.28265       8.321972  122.2572 11.79960 71.80804 19.06042 50.44917       22.41718 
1 1 1 -27 1  2  o 123.0026 14.65274  47.46135       10.77903  0.000000       0.000000  47.46135       10.77903  ?        ?        123.0026 14.65274 ?              ?        
1 1 1 -27 1  3  o 56.05419 11.55171  10.23559       4.134211  8.890374       5.986164  11.46232       5.716471  52.92760 16.81982 59.18078 15.83861 -6.253181      23.10341 
1 1 1 -27 1  4  o 110.4974 18.44128  56.68867       13.76296  71.33171       15.39690  -1.526139      30.69970  149.3671 17.23582 71.62767 32.60752 77.73944       36.88256 
1 1 1 -27 1  5  o 55.53374 11.63036  9.914191       4.177771  7.974519       5.783774  12.03033       6.041145  50.57462 16.57334 60.49286 16.32131 -9.918240      23.26071 
1 1 1 -27 1  6  o 111.9351 10.34323  39.35100       6.813733  30.85401       9.365157  48.90762       9.931950  98.61613 15.87892 125.2541 13.25856 -26.63793      20.68645 
1 1 1 -27 1  7  o 60.37294 12.80356  9.282600       5.213930  20.88416       9.006029  3.433775       6.394542  78.57751 19.30337 42.16838 16.82570 36.40913       25.60712 
1 1 1 -27 1  8  o 129.7195 11.76620  53.87954       9.122363  54.19281       12.70494  53.54615       13.10636  130.2786 16.30622 129.1604 16.96704 1.118134       23.53239 
1 1 1 -27 1  9  o 105.6579 13.49465  38.98441       8.015791  52.42200       11.01336  23.84791       11.68885  128.9940 14.27592 82.32173 22.90460 46.67227       26.98931 
1 1 1 -27 1  10 o 72.35535 13.60428  17.99031       6.197688  12.17610       8.935862  23.37981       8.603304  61.11224 20.61638 83.59844 17.75586 -22.48620      27.20856 
1 1 1 -27 1  11 o 58.77297 18.79947  4.375938       7.628149  4.788872       7.848182  -2.680130      32.44218  46.97814 18.67317 70.56779 32.63422 -23.58965      37.59893 
1 1 1 -27 1  12 o 83.10193 16.31626  30.51707       8.115025  34.16370       8.399693  -20.56419      31.43753  104.1478 13.48549 62.05602 29.71571 42.09181       32.63253 
1 1 1 -27 1  13 o 52.22658 16.48960  4.147748       6.619109  5.662663       6.810827  -21.63036      28.09513  46.53631 17.69818 57.91684 27.82807 -11.38054      32.97919 
1 1 1 -27 1  14 o 76.68686 26.00454  21.78125       14.21778  21.78125       14.21778  0.000000       0.000000  76.68686 26.00454 ?        ?        ?              ?        
1 1 1 -27 1  15 o 68.17489 24.19442  16.48669       12.37298  16.48669       12.37298  0.000000       0.000000  68.17489 24.19442 ?        ?        ?              ?        
1 1 1 -27 1  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -27 1  17 o 44.28245 19.93393  -1.226324      11.09324  -1.226324      11.09324  0.000000       0.000000  44.28245 19.93393 ?        ?        ?              ?        
1 1 1 -27 1  18 o 119.6079 22.81661  54.64212       15.72581  54.64212       15.72581  0.000000       0.000000  119.6079 22.81661 ?        ?        ?              ?        
1 1 1 -27 1  19 o 40.73764 18.53225  -1.527018      9.894366  -1.527018      9.894366  0.000000       0.000000  40.73764 18.53225 ?        ?        ?              ?        
1 1 1 -27 1  20 o 31.56341 15.46837  -14.08340      9.892470  -14.08340      9.892470  0.000000       0.000000  31.56341 15.46837 ?        ?        ?              ?        
1 1 1 -27 1  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -27 1  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -27 1  23 o 40.64105 17.61983  4.692484       7.918226  4.692484       7.918226  0.000000       0.000000  40.64105 17.61983 ?        ?        ?              ?        
1 1 1 -27 2  1  o 69.52296 18.81538  12.71751       5.899910  5.169742       31.92644  12.98438       6.003307  76.16455 34.08730 62.88137 15.94148 13.28318       37.63076 
1 1 1 -27 2  2  o 76.50961 11.15963  18.70278       5.034367  24.80281       7.433735  13.53476       6.842319  89.07121 13.95479 63.94800 17.41875 25.12321       22.31925 
1 1 1 -27 2  3  o 76.91295 11.33143  19.49077       5.137575  13.76854       7.358741  24.93226       7.175961  64.38777 18.26543 89.43812 13.41563 -25.05035      22.66286 
1 1 1 -27 2  4  o 56.59645 11.31510  9.640074       4.334453  4.111269       5.832687  16.45909       6.477594  42.29692 16.30593 70.89598 15.69212 -28.59906      22.63020 
1 1 1 -27 2  5  o 79.56950 19.79370  16.06083       6.452455  15.33151       6.617352  30.14995       29.08489  68.14409 16.42896 90.99490 36.01737 -22.85081      39.58739 
1 1 1 -27 2  6  o 125.5651 11.25455  49.92964       8.329508  39.61567       11.41317  61.68378       12.18398  111.1219 17.17356 140.0082 14.55088 -28.88625      22.50909 
1 1 1 -27 2  7  o 112.3064 11.33391  41.61920       6.898319  24.22828       9.541747  60.66232       9.984714  84.67879 19.27403 139.9340 11.93070 -55.25520      22.66782 
1 1 1 -27 2  8  o 133.7483 11.49484  57.43311       9.134353  60.53431       12.48326  53.85896       13.40140  138.2436 15.09860 129.2529 17.33659 8.990738       22.98967 
1 1 1 -27 2  9  o 51.08189 16.00044  2.645237       7.775289  6.191076       8.136579  -34.64331      26.38579  49.82423 19.24461 52.33955 25.56759 -2.515316      32.00088 
1 1 1 -27 2  10 o 84.54922 18.75768  26.59242       8.851303  27.82279       9.382126  16.63304       26.69312  91.29423 17.82308 77.80421 33.01122 13.49001       37.51537 
1 1 1 -27 2  11 o 78.90614 16.76539  20.73866       7.667682  20.73866       7.667682  0.000000       0.000000  78.90614 16.76539 ?        ?        ?              ?        
1 1 1 -27 2  12 o 87.92143 15.80732  25.42805       8.006305  25.42805       8.006305  0.000000       0.000000  87.92143 15.80732 ?        ?        ?              ?        
1 1 1 -27 2  13 o 85.89234 13.97052  23.42075       7.176508  23.42075       7.176508  0.000000       0.000000  85.89234 13.97052 ?        ?        ?              ?        
1 1 1 -27 2  14 o 143.3973 14.73175  66.00237       12.63403  66.00237       12.63403  0.000000       0.000000  143.3973 14.73175 ?        ?        ?              ?        
1 1 1 -27 2  15 o 64.49227 16.51971  14.17242       6.399992  14.17242       6.399992  0.000000       0.000000  64.49227 16.51971 ?        ?        ?              ?        
1 1 1 -27 2  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -27 2  17 o 55.54577 17.81192  4.585592       9.436682  5.607456       10.00112  -3.708464      28.49283  49.72857 20.58766 61.36298 29.07244 -11.63441      35.62385 
1 1 1 -27 2  18 o 86.15617 20.21696  16.07869       7.039871  12.16867       7.285170  71.22500       27.35951  58.09933 18.56501 114.2130 35.91994 -56.11368      40.43392 
1 1 1 -27 2  19 f 62.87411 15.82402  17.27484       8.810286  22.54191       9.358099  -23.80219      26.13381  76.37927 20.18283 49.36894 24.37729 27.01033       31.64805 
1 1 1 -27 2  20 o 62.09766 15.89634  17.37210       8.193962  20.81944       9.302066  5.433558       17.31065  71.43142 20.62381 52.76390 24.19571 18.66752       31.79267 
1 1 1 -27 2  21 o 64.40819 16.64287  13.20716       7.532227  5.863299       8.556031  38.50279       15.87935  44.72571 18.81680 84.09067 27.45666 -39.36496      33.28574 
1 1 1 -27 2  22 o 77.49203 30.08734  44.95442       19.96805  0.000000       0.000000  44.95442       19.96805  ?        ?        77.49203 30.08734 ?              ?        
1 1 1 -27 2  23 o 44.47438 13.56236  7.372713       6.654748  9.590087       7.720706  0.9644449      13.12526  47.28995 18.60804 41.65881 19.73553 5.631138       27.12472 
1 1 1 -27 3  1  o 113.6248 12.91077  45.40676       7.903986  28.57282       12.10976  57.90083       10.43265  90.76289 22.43665 136.4868 12.78079 -45.72390      25.82154 
1 1 1 -27 3  2  o 48.72189 12.15872  6.704957       4.647265  2.549937       7.089969  9.834864       6.153518  42.28454 17.40322 55.15923 16.98430 -12.87468      24.31745 
1 1 1 -27 3  3  o 68.68587 10.42580  14.08946       4.231118  9.188845       5.370417  22.10961       6.870272  53.27594 15.75409 84.09579 13.66008 -30.81985      20.85160 
1 1 1 -27 3  4  o 131.3837 14.10310  60.37652       10.06844  41.94950       15.38504  74.18029       13.31588  109.1966 24.19484 153.5707 14.49824 -44.37404      28.20619 
1 1 1 -27 3  5  o 128.7607 10.83605  52.31949       8.295360  45.09883       11.41514  60.39975       12.07551  119.0367 16.03445 138.4847 14.58000 -19.44799      21.67210 
1 1 1 -27 3  6  o 146.4297 17.74981  69.27118       15.54423  69.27118       15.54423  0.000000       0.000000  146.4297 17.74981 ?        ?        ?              ?        
1 1 1 -27 3  7  o 135.7948 12.94844  60.08487       10.21166  60.57272       13.05693  59.31647       16.38666  137.8853 15.83350 133.7044 20.49266 4.180847       25.89689 
1 1 1 -27 3  8  o 102.8117 19.65768  29.62259       7.702203  27.68684       8.005415  53.73405       28.25340  93.69623 14.28616 111.9272 36.62790 -18.23095      39.31535 
1 1 1 -27 3  9  f 97.22052 13.48112  29.67969       7.838448  29.67969       7.838448  0.000000       0.000000  97.22052 13.48112 ?        ?        ?              ?        
1 1 1 -27 3  10 o 55.34046 18.56897  9.800714       7.248765  9.800714       7.248765  0.000000       0.000000  55.34046 18.56897 ?        ?        ?              ?        
1 1 1 -27 3  11 o 82.19021 13.32478  21.25942       6.549777  21.25942       6.549777  0.000000       0.000000  82.19021 13.32478 ?        ?        ?              ?        
1 1 1 -27 3  12 o 37.39376 16.21982  0.3484262E-01  6.716398  0.3484262E-01  6.716398  0.000000       0.000000  37.39376 16.21982 ?        ?        ?              ?        
1 1 1 -27 3  13 o 89.84275 14.11662  25.71946       7.585080  25.71946       7.585080  0.000000       0.000000  89.84275 14.11662 ?        ?        ?              ?        
1 1 1 -27 3  14 o 86.54511 21.58251  26.95458       11.13297  26.95458       11.13297  0.000000       0.000000  86.54511 21.58251 ?        ?        ?              ?        
1 1 1 -27 3  15 o 80.81887 20.07938  14.71888       8.880073  9.088891       9.508950  53.10863       24.83056  54.86845 20.90118 106.7693 34.29092 -51.90084      40.15876 
1 1 1 -27 3  16 o 54.99613 17.77539  1.585322       8.772939  0.3218357      9.362697  10.67720       25.11554  42.75834 18.83425 67.23392 30.15177 -24.47559      35.55079 
1 1 1 -27 3  17 o 83.61735 19.24606  29.68040       10.10920  29.84621       11.11593  28.88737       24.30975  89.30354 21.14061 77.93116 32.16703 11.37238       38.49212 
1 1 1 -27 3  18 o 91.93394 19.82382  26.08487       9.453042  18.34178       10.29487  67.70592       23.86823  68.11461 22.10115 115.7533 32.91618 -47.63866      39.64764 
1 1 1 -27 3  19 o 49.94119 16.67056  2.556234       8.560375  3.565432       8.887192  -10.41325      31.85942  43.89132 18.84562 55.99107 27.50406 -12.09975      33.34113 
1 1 1 -27 3  20 o 103.7960 21.47886  44.25438       12.89377  44.25438       12.89377  0.000000       0.000000  103.7960 21.47886 ?        ?        ?              ?        
1 1 1 -27 3  21 o 83.51408 19.45446  37.21793       10.23193  34.21178       11.20317  52.33522       25.12304  88.81607 21.35418 78.21208 32.52542 10.60399       38.90892 
1 1 1 -27 3  22 o 74.09072 19.59747  24.59826       8.701844  18.17991       9.350450  66.10638       23.77866  61.56177 21.08764 86.61967 33.03867 -25.05790      39.19493 
1 1 1 -27 4  1  o 109.8834 13.17376  41.90722       7.842493  32.52605       12.87018  47.44787       9.890917  96.57966 22.67052 123.1871 13.42533 -26.60747      26.34752 
1 1 1 -27 4  2  o 96.87078 10.28773  29.56246       5.929871  29.61600       8.834362  29.51856       7.999815  96.69772 15.27610 97.04384 13.78370 -0.3461151     20.57546 
1 1 1 -27 4  3  f 116.0779 12.48377  47.26242       7.605691  20.77031       10.71805  74.13387       10.79451  77.36682 22.07740 154.7891 11.66047 -77.42224      24.96754 
1 1 1 -27 4  4  o 128.2904 10.50987  52.46282       7.982201  46.18987       11.58433  58.13362       11.01430  120.3258 16.09777 136.2549 13.51632 -15.92908      21.01974 
1 1 1 -27 4  5  o 107.1300 18.80774  42.84636       11.68594  45.10946       14.36878  38.42506       20.08368  114.6112 21.75848 99.64872 30.68376 14.96247       37.61548 
1 1 1 -27 4  6  o 182.7571 12.89622  97.62601       13.14806  79.71745       15.54079  142.7261       24.66216  157.6697 16.48081 207.8446 19.84020 -50.17494      25.79245 
1 1 1 -27 4  7  o 78.40016 14.33992  26.93106       7.536487  32.81689       8.103260  -10.78330      20.51206  102.3457 13.23865 54.45457 25.44152 47.89118       28.67984 
1 1 1 -27 4  8  o 69.70225 16.80673  4.717677       5.816697  1.115982       6.105132  40.15573       19.15034  37.52999 15.84772 101.8745 29.64312 -64.34451      33.61346 
1 1 1 -27 4  9  o 104.1986 12.90355  34.01661       8.041133  34.01661       8.041133  0.000000       0.000000  104.1986 12.90355 ?        ?        ?              ?        
1 1 1 -27 4  10 o 61.42012 15.70238  12.54547       5.790222  12.54547       5.790222  0.000000       0.000000  61.42012 15.70238 ?        ?        ?              ?        
1 1 1 -27 4  11 o 216.0468 20.68619  158.1070       26.72852  158.1070       26.72852  0.000000       0.000000  216.0468 20.68619 ?        ?        ?              ?        
1 1 1 -27 4  12 o 111.3125 19.03677  37.63992       8.827508  34.58180       9.361934  62.15452       26.50638  103.7384 15.08967 118.8865 34.95563 -15.14816      38.07354 
1 1 1 -27 4  13 f 79.24069 20.80267  22.00918       10.21427  21.85846       10.77849  23.33676       31.98925  77.64313 22.13379 80.83826 35.22924 -3.195137      41.60534 
1 1 1 -27 4  14 o 116.8159 21.28854  51.34102       12.81344  47.08073       14.32914  68.34325       28.62552  114.5587 21.70902 119.0731 36.62684 -4.514359      42.57707 
1 1 1 -27 4  15 o 111.3151 20.97579  44.61819       13.45205  44.61819       13.45205  0.000000       0.000000  111.3151 20.97579 ?        ?        ?              ?        
1 1 1 -27 4  16 o 69.56274 19.68731  13.97752       7.089330  13.25248       7.259712  28.88235       32.91559  60.97374 18.38280 78.15176 34.82001 -17.17802      39.37462 
1 1 1 -27 4  17 o 48.18544 16.46819  -0.5631632     5.598199  -0.9933482     5.724979  8.828328       26.74937  32.48251 14.49336 63.88837 29.57614 -31.40586      32.93639 
1 1 1 -27 4  18 o 89.22525 20.03820  38.68747       11.32208  38.36578       12.35386  40.37558       28.29968  99.08222 21.46813 79.36829 33.84135 19.71394       40.07640 
1 1 1 -27 4  19 o 123.8542 26.19715  69.06001       18.79885  69.06001       18.79885  0.000000       0.000000  123.8542 26.19715 ?        ?        ?              ?        
1 1 1 -27 4  20 o 77.13412 18.56537  30.19436       9.553836  28.44736       10.69496  37.09538       21.25643  80.92567 21.66673 73.34258 30.15368 7.583099       37.13074 
1 1 1 -27 4  21 o 71.40413 18.72701  22.32668       8.587392  16.02040       9.463495  51.73309       20.43554  58.59040 21.12004 84.21786 30.93134 -25.62746      37.45402 
1 1 1 -27 4  22 o 69.80440 18.49591  18.71800       8.098023  10.60205       8.801425  63.49152       20.67255  48.82369 19.64899 90.78510 31.34186 -41.96140      36.99183 
1 1 1 -27 5  1  o 71.35110 11.97544  20.48949       5.144800  5.321971       10.53591  25.23856       5.895473  52.25863 21.32726 90.44358 10.89920 -38.18496      23.95088 
1 1 1 -27 5  2  o 117.2033 12.53897  50.59409       7.528497  26.54232       11.77838  67.20809       9.789248  86.90488 22.48910 147.5017 11.09701 -60.59685      25.07794 
1 1 1 -27 5  3  o 68.59868 19.71966  16.01446       8.521054  16.01446       8.521054  0.000000       0.000000  68.59868 19.71966 ?        ?        ?              ?        
1 1 1 -27 5  4  o 95.30795 15.25946  24.63373       7.931516  15.38115       9.144937  52.72465       15.93428  67.23957 20.70522 123.3763 22.42092 -56.13677      30.51891 
1 1 1 -27 5  5  o 104.5513 14.84323  31.05942       7.912529  24.55773       8.977737  53.68429       16.74737  85.50422 18.11932 123.5984 23.51544 -38.09414      29.68646 
1 1 1 -27 5  6  o 150.5112 12.19113  63.32908       9.926319  51.28958       11.44284  99.93468       19.95279  126.9772 15.06822 174.0452 19.16881 -47.06802      24.38226 
1 1 1 -27 5  7  o 101.5329 15.90582  37.94365       7.956937  39.54506       8.910559  31.64036       17.67819  112.1980 13.27925 90.86781 28.90748 21.33018       31.81164 
1 1 1 -27 5  8  o 85.84744 15.90145  22.66703       6.457846  21.03226       7.001888  31.97733       16.70969  80.10521 15.17075 91.58968 27.95126 -11.48447      31.80290 
1 1 1 -27 5  9  o 45.99730 16.71428  6.034496       5.944313  6.034496       5.944313  0.000000       0.000000  45.99730 16.71428 ?        ?        ?              ?        
1 1 1 -27 5  10 o 120.9711 18.18688  48.34993       13.15789  48.34993       13.15789  0.000000       0.000000  120.9711 18.18688 ?        ?        ?              ?        
1 1 1 -27 5  11 o 85.61000 11.07646  22.81407       5.671157  22.81407       5.671157  0.000000       0.000000  85.61000 11.07646 ?        ?        ?              ?        
1 1 1 -27 5  12 o 122.9481 16.63711  50.70338       11.22079  41.59638       13.55054  70.57175       20.01474  107.9957 21.73242 137.9004 25.19673 -29.90470      33.27422 
1 1 1 -27 5  13 o 71.01260 17.63708  19.05189       9.076064  21.09027       10.41656  12.62581       18.49501  75.90758 21.79776 66.11763 27.73308 9.789948       35.27415 
1 1 1 -27 5  14 o 78.84662 18.63954  24.07677       9.589286  23.42564       11.05175  26.06021       19.28896  79.00602 22.37455 78.68723 29.81793 0.3187943      37.27908 
1 1 1 -27 5  15 f 42.54553 17.36085  3.787415       6.980212  3.787415       6.980212  0.000000       0.000000  42.54553 17.36085 ?        ?        ?              ?        
1 1 1 -27 5  16 o 50.72372 15.48464  5.119146       5.855369  4.779747       6.183314  8.066542       18.22156  42.54350 16.68031 58.90395 26.09337 -16.36045      30.96929 
1 1 1 -27 5  17 o 51.81806 16.31265  1.910373       8.552751  -2.426877      9.729832  16.65325       17.93863  39.53654 18.13370 64.09958 27.12155 -24.56304      32.62529 
1 1 1 -27 5  18 o 51.82613 15.89420  7.340178       6.103601  7.341352       6.335299  7.324995       22.77724  46.50756 17.19811 57.14469 26.73438 -10.63713      31.78839 
1 1 1 -27 5  19 o 73.91313 18.67754  20.11847       8.712736  12.75238       9.681726  51.49030       19.98040  55.40920 21.09427 92.41706 30.82911 -37.00786      37.35508 
1 1 1 -27 5  20 o 55.24383 15.98588  13.96808       7.988241  13.89519       9.199873  14.19141       16.10400  55.80528 20.70712 54.68238 24.35997 1.122894       31.97176 
1 1 1 -27 5  21 o 68.52661 22.20897  23.56012       10.39776  23.56012       10.39776  0.000000       0.000000  68.52661 22.20897 ?        ?        ?              ?        
1 1 1 -27 6  1  o 52.48832 14.84380  5.608198       7.019991  2.707434       9.148395  9.762183       10.94766  46.37244 19.48068 58.60419 22.40215 -12.23174      29.68760 
1 1 1 -27 6  2  o 63.20831 15.71252  11.13338       7.475908  5.413669       9.501422  20.42941       12.11296  50.58326 20.39489 75.83336 23.90776 -25.25010      31.42503 
1 1 1 -27 6  3  o 69.81966 15.68070  15.52351       7.220149  11.32302       9.015809  23.03438       12.05590  59.41324 20.68744 80.22607 23.57048 -20.81282      31.36140 
1 1 1 -27 6  4  o 34.74640 11.70833  -10.32199      6.701035  -6.595291      8.467089  -16.56901      10.96246  35.04457 16.36388 34.44822 16.75003 0.5963593      23.41667 
1 1 1 -27 6  5  f 100.6049 14.38178  33.87161       8.016304  32.73709       9.758767  36.22549       14.05664  100.8144 16.18549 100.3955 23.77756 0.4189835      28.76357 
1 1 1 -27 6  6  o 44.08019 13.56375  0.8969114      6.036968  0.9144151      7.053267  0.8489602      11.67414  39.46919 16.86351 48.69120 21.24907 -9.222012      27.12750 
1 1 1 -27 6  7  o 57.95254 15.01322  9.932507       6.198969  9.520505       7.180250  11.13841       12.28420  54.50267 18.48005 61.40240 23.66590 -6.899734      30.02644 
1 1 1 -27 6  8  o 69.92011 14.97970  15.49450       5.964097  13.99963       6.761735  20.73293       12.65776  64.28915 17.23443 75.55107 24.50592 -11.26192      29.95940 
1 1 1 -27 6  9  o 48.29576 17.27369  6.990907       6.318603  6.990907       6.318603  0.000000       0.000000  48.29576 17.27369 ?        ?        ?              ?        
1 1 1 -27 6  10 o 89.75754 13.34199  25.58762       7.162059  25.58762       7.162059  0.000000       0.000000  89.75754 13.34199 ?        ?        ?              ?        
1 1 1 -27 6  11 o 40.63221 14.88416  4.612501       4.727491  4.612501       4.727491  0.000000       0.000000  40.63221 14.88416 ?        ?        ?              ?        
1 1 1 -27 6  12 o 70.11515 17.10324  12.16859       6.327322  9.323859       6.767784  31.91392       17.83028  53.07417 17.94168 87.15614 29.12351 -34.08197      34.20647 
1 1 1 -27 6  13 o 65.70936 17.17254  15.52363       8.607974  15.27997       10.45932  16.03508       15.15360  64.71317 22.29627 66.70554 26.12396 -1.992371      34.34509 
1 1 1 -27 6  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -27 6  15 o 78.77853 17.26928  24.89091       8.544593  23.55016       10.22831  27.98783       15.54515  78.17416 21.29825 79.38289 27.19001 -1.208725      34.53856 
1 1 1 -27 6  16 o 142.7834 26.30560  86.77747       21.63556  0.000000       0.000000  86.77747       21.63556  ?        ?        142.7834 26.30560 ?              ?        
1 1 1 -27 6  17 o 42.26984 13.79454  -1.336215      7.597902  -2.427552      9.232487  0.9538335      13.37401  37.96148 17.50394 46.57820 21.32533 -8.616714      27.58908 
1 1 1 -27 6  18 o 40.11664 19.20053  -6.769716      13.08907  0.000000       0.000000  -6.769716      13.08907  ?        ?        40.11664 19.20053 ?              ?        
1 1 1 -27 6  19 o 30.93320 14.79576  -6.086415      7.744798  -6.086415      7.744798  0.000000       0.000000  30.93320 14.79576 ?        ?        ?              ?        
1 1 1 -27 6  20 o 58.74661 13.55672  15.00825       4.704541  15.01950       4.958931  14.90696       14.87952  64.18916 13.35248 53.30406 23.59767 10.88509       27.11345 
1 1 1 -27 7  1  o 72.83696 23.73063  6.027066       12.96942  32.57761       48.76406  4.006023       13.45398  91.22133 41.36040 54.45259 23.27852 36.76874       47.46127 
1 1 1 -27 7  2  f 110.7443 26.01615  46.97748       15.39581  73.96116       46.85772  43.71192       16.30081  112.7542 45.35143 108.7345 25.50701 4.019722       52.03230 
1 1 1 -27 7  3  o 108.3434 24.14007  48.71535       14.93104  52.27700       41.64883  48.19009       15.99417  101.0563 41.93954 115.6304 23.91750 -14.57417      48.28014 
1 1 1 -27 7  4  o 88.40443 21.30231  32.36414       13.03922  15.21113       33.60598  35.40412       14.14757  78.46239 35.05426 98.34649 24.21474 -19.88410      42.60463 
1 1 1 -27 7  5  o 58.72630 18.96395  1.670285       11.60427  -6.700066      30.04153  3.138237       12.58074  65.31195 30.60225 52.14064 22.40596 13.17131       37.92789 
1 1 1 -27 7  6  o 116.0939 21.97669  55.49676       14.51305  54.72904       29.27566  55.74691       16.71101  107.5301 37.28766 124.6577 23.27079 -17.12757      43.95338 
1 1 1 -27 7  7  o 68.84472 17.96307  16.93605       10.25833  -0.3552267E-01 21.38243  22.01020       11.69170  60.19054 27.32833 77.49890 23.32058 -17.30836      35.92613 
1 1 1 -27 7  8  o 138.2814 19.14755  64.67876       15.83519  0.000000       0.000000  64.67876       15.83519  ?        ?        138.2814 19.14755 ?              ?        
1 1 1 -27 7  9  f 123.1157 26.62763  58.47594       19.03578  58.47594       19.03578  0.000000       0.000000  123.1157 26.62763 ?        ?        ?              ?        
1 1 1 -27 7  10 o 72.19203 24.22441  19.62658       12.33659  19.62658       12.33659  0.000000       0.000000  72.19203 24.22441 ?        ?        ?              ?        
1 1 1 -27 7  11 o 81.48360 22.51336  25.04819       11.33541  25.04819       11.33541  0.000000       0.000000  81.48360 22.51336 ?        ?        ?              ?        
1 1 1 -27 7  12 o 78.87366 23.01992  24.09171       11.53322  24.09171       11.53322  0.000000       0.000000  78.87366 23.01992 ?        ?        ?              ?        
1 1 1 -27 7  13 o 43.69539 17.50808  4.703469       6.954559  4.703469       6.954559  0.000000       0.000000  43.69539 17.50808 ?        ?        ?              ?        
1 1 1 -27 7  14 o 52.33463 12.73103  8.289183       6.393529  17.09844       7.630562  -12.46782      11.71303  68.09438 18.33091 36.57489 17.67185 31.51949       25.46206 
1 1 1 -27 7  15 o 69.65206 13.64623  14.29317       4.850889  11.19798       5.354120  28.47551       11.46090  56.01011 15.47165 83.29401 22.48348 -27.28391      27.29247 
1 1 1 -27 7  16 o 36.73495 11.71772  0.2614934      4.645291  0.3293315      5.253370  0.1829370E-01  9.946778  32.35906 14.18437 41.11083 18.65539 -8.751766      23.43544 
1 1 1 -27 7  17 o 43.16534 12.47177  5.402398       4.580833  5.235592       5.235527  5.947040       9.460427  40.52517 15.49187 45.80551 19.54947 -5.280338      24.94353 
1 1 1 -27 7  18 o 49.03336 12.72957  4.770544       4.051267  1.556412       4.444819  20.54750       9.847677  31.62517 13.44629 66.44156 21.61862 -34.81639      25.45913 
1 1 1 -27 7  19 o 33.97481 14.14844  2.742855       4.763231  2.742855       4.763231  0.000000       0.000000  33.97481 14.14844 ?        ?        ?              ?        
1 1 1 -27 8  1  o 34.25750 11.12165  -3.436528      4.311797  -4.477782      4.921867  0.000000       8.941520  26.34283 12.35699 42.17217 18.49512 -15.82934      22.24331 
1 1 1 -27 8  2  o 131.5733 15.45036  55.46361       11.35668  82.06247       20.20978  43.18795       13.72943  152.9319 22.09618 110.2148 21.60125 42.71714       30.90073 
1 1 1 -27 8  3  o 72.60190 16.11209  20.17085       8.257763  10.23819       14.60655  24.83681       10.01119  61.43099 25.09572 83.77281 20.21391 -22.34182      32.22417 
1 1 1 -27 8  4  o 182.0271 15.07648  110.7284       15.29932  129.6304       27.69739  102.4287       18.35338  188.4971 24.56902 175.5570 17.48041 12.94006       30.15297 
1 1 1 -27 8  5  o 158.2917 15.00737  86.98792       13.32562  88.56548       23.00171  86.19097       16.34861  155.2313 24.77619 161.3521 16.94182 -6.120758      30.01474 
1 1 1 -27 8  6  o 113.1214 16.15452  46.59416       10.53666  42.58231       14.37227  51.25605       15.49293  107.5682 23.03513 118.6747 22.65517 -11.10652      32.30904 
1 1 1 -27 8  7  o 105.5392 16.61487  39.97309       9.804701  35.99632       12.04057  47.80012       16.89194  100.2004 20.77428 110.8781 25.93539 -10.67764      33.22973 
1 1 1 -27 8  8  o 47.78070 19.41239  5.232473       8.679579  5.232473       8.679579  0.000000       0.000000  47.78070 19.41239 ?        ?        ?              ?        
1 1 1 -27 8  9  o 62.50980 18.25521  2.421746       10.86479  31.68698       20.30583  -9.317196      12.86054  83.65260 30.81650 41.36699 19.57941 42.28560       36.51041 
1 1 1 -27 8  10 o 111.1948 17.73773  42.51171       11.79583  42.51171       11.79583  0.000000       0.000000  111.1948 17.73773 ?        ?        ?              ?        
1 1 1 -27 8  11 o 63.96386 20.33970  15.26659       8.752719  15.26659       8.752719  0.000000       0.000000  63.96386 20.33970 ?        ?        ?              ?        
1 1 1 -27 8  12 o 85.26359 23.49807  29.60171       12.36694  29.60171       12.36694  0.000000       0.000000  85.26359 23.49807 ?        ?        ?              ?        
1 1 1 -27 8  13 o 90.99655 14.77107  30.88672       7.504330  27.95234       9.142945  36.94459       13.13675  87.20358 18.12258 94.78952 23.33045 -7.585945      29.54214 
1 1 1 -27 8  14 o 45.18484 13.48619  4.949531       5.856899  4.766807       6.975501  5.386196       10.78329  42.57520 17.36193 47.79447 20.64152 -5.219269      26.97237 
1 1 1 -27 8  15 o 50.82576 13.99668  9.205504       5.808995  8.125989       7.027318  11.53482       10.32260  47.69366 18.01589 53.95786 21.42560 -6.264198      27.99337 
1 1 1 -27 8  16 o 43.09023 12.80784  4.475961       4.889178  2.966036       5.612159  9.229916       9.958179  36.57371 15.30481 49.60674 20.54082 -13.03303      25.61567 
1 1 1 -27 8  17 o 63.42791 16.28605  15.77000       6.209790  15.77000       6.209790  0.000000       0.000000  63.42791 16.28605 ?        ?        ?              ?        
1 1 1 -27 8  18 o 37.64194 11.95730  0.4740079      5.411735  -3.484429      6.734294  7.690852       9.092931  30.18678 14.25111 45.09710 19.20453 -14.91032      23.91460 
1 1 1 -27 9  1  o 95.70671 17.30642  33.84586       9.453330  40.99421       16.74076  30.49931       11.45437  100.2760 27.21769 91.13744 21.38333 9.138535       34.61285 
1 1 1 -27 9  2  o 107.9897 17.24850  40.93201       10.38018  59.02437       18.46764  32.57638       12.55028  122.8746 25.94469 93.10482 22.73580 29.76978       34.49701 
1 1 1 -27 9  3  o 61.64063 15.85854  13.36131       7.533602  11.86498       12.11202  14.30549       9.621187  60.20818 23.41719 63.07308 21.39179 -2.864906      31.71709 
1 1 1 -27 9  4  o 68.62785 16.43458  17.07739       7.873316  21.66954       12.71453  14.22134       10.02710  74.42701 24.58167 62.82870 21.82024 11.59830       32.86915 
1 1 1 -27 9  5  o 35.19303 11.79724  -7.722375      6.499613  -10.73016      10.68211  -5.954221      8.190181  36.27749 17.35843 34.10856 15.98074 2.168930       23.59447 
1 1 1 -27 9  6  o 57.41251 14.62560  11.22143       6.771407  5.390718       10.37722  15.54505       8.936012  49.82456 20.82737 65.00047 20.53907 -15.17591      29.25120 
1 1 1 -27 9  7  o 42.83580 19.37392  -1.455971      10.62337  -1.455971      10.62337  0.000000       0.000000  42.83580 19.37392 ?        ?        ?              ?        
1 1 1 -27 9  8  o 110.5715 13.86025  43.47850       8.923449  49.79306       13.70706  38.83379       11.75579  118.0478 19.41512 103.0953 19.78584 14.95246       27.72050 
1 1 1 -27 9  9  o 55.79132 14.80984  10.84285       6.630394  11.70855       10.23209  10.21622       8.705414  57.29323 21.71572 54.28941 20.14330 3.003822       29.61968 
1 1 1 -27 9  10 o 43.52731 18.40986  3.630338       8.260142  0.000000       0.000000  3.630338       8.260142  ?        ?        43.52731 18.40986 ?              ?        
1 1 1 -27 9  11 o 37.99361 17.19630  -1.054134      8.386935  -1.054134      8.386935  0.000000       0.000000  37.99361 17.19630 ?        ?        ?              ?        
1 1 1 -27 9  12 o 34.64809 15.78471  -1.619656      7.210865  -1.619656      7.210865  0.000000       0.000000  34.64809 15.78471 ?        ?        ?              ?        
1 1 1 -27 9  13 o 75.15517 15.29291  24.42639       7.709931  33.49033       11.03218  15.77338       10.77920  90.33099 20.84473 59.97935 22.38280 30.35165       30.58582 
1 1 1 -27 9  14 o 87.25479 14.14467  32.03141       7.247754  27.44788       10.88232  35.68530       9.716251  78.06789 22.23503 96.44170 17.48971 -18.37380      28.28934 
1 1 1 -27 9  15 o 38.01667 11.20529  3.113184       4.643447  6.828646       5.609963  -4.970633      8.274881  43.36320 16.15419 32.67014 15.53306 10.69307       22.41057 
1 1 1 -27 9  16 o 60.33066 12.73096  12.95924       4.425898  9.869763       5.085285  22.60893       8.987297  50.14683 15.43969 70.51449 20.24661 -20.36766      25.46192 
1 1 1 -27 10 1  o 137.3145 15.21527  64.81113       11.70799  93.13871       20.73507  51.55228       14.18579  157.1471 22.06240 117.4818 20.95872 39.66528       30.43053 
1 1 1 -27 10 2  o 50.74135 15.54256  4.314132       7.959627  9.350531       14.78237  2.257682       9.445893  57.33092 24.45204 44.15178 19.19328 13.17915       31.08511 
1 1 1 -27 10 3  o 60.77464 16.19690  12.46659       7.829065  20.04138       13.06712  8.224759       9.778478  69.54688 24.84432 52.00239 20.78745 17.54448       32.39380 
1 1 1 -27 10 4  o 58.52887 15.53490  11.89208       7.375954  16.97470       11.34542  8.171118       9.707421  65.32610 23.16965 51.73165 20.70024 13.59445       31.06980 
1 1 1 -27 10 5  o 45.58094 13.37397  2.802722       6.746423  -8.312434      10.61490  10.33524       8.738322  36.92894 17.56808 54.23294 20.16965 -17.30400      26.74794 
1 1 1 -27 10 6  o 69.42472 14.95752  19.64710       7.141977  13.13907       11.12147  24.21457       9.316988  58.94477 22.56808 79.90467 19.63647 -20.95990      29.91503 
1 1 1 -27 10 7  o 62.72430 14.11809  13.06194       6.798841  26.53590       10.37394  2.917300       9.001489  81.97043 21.05134 43.47817 18.81815 38.49226       28.23618 
1 1 1 -27 10 8  o 43.41515 12.87016  2.112688       6.089262  9.834404       8.753180  -5.128616      8.476515  52.43157 20.03410 34.39874 16.16165 18.03283       25.74032 
1 1 1 -27 10 9  o 81.01552 21.50597  27.08517       10.59398  27.08517       10.59398  0.000000       0.000000  81.01552 21.50597 ?        ?        ?              ?        
1 1 1 -27 10 10 o 42.20293 12.07773  3.105881       5.539447  -7.589027      8.796178  10.13517       7.131177  32.75122 15.69235 51.65465 18.36399 -18.90343      24.15546 
1 1 1 -27 10 11 o 37.19724 17.25100  -2.161478      9.160778  0.000000       0.000000  -2.161478      9.160778  ?        ?        37.19724 17.25100 ?              ?        
1 1 1 -27 10 12 o 127.9024 17.40482  62.65138       13.31357  62.65138       13.31357  0.000000       0.000000  127.9024 17.40482 ?        ?        ?              ?        
1 1 1 -27 10 13 o 36.98001 17.02525  -0.4388493     8.687811  -0.4388493     8.687811  0.000000       0.000000  36.98001 17.02525 ?        ?        ?              ?        
1 1 1 -27 10 14 o 59.53366 14.89773  17.28854       6.634910  16.89868       9.554873  17.65160       9.220421  58.63230 21.20842 60.43503 20.92779 -1.802727      29.79545 
1 1 1 -27 11 1  o 48.02024 14.73892  5.669068       7.207246  4.463473       14.50137  6.064558       8.305692  50.11597 22.65391 45.92452 18.86118 4.191448       29.47785 
1 1 1 -27 11 2  o 46.96253 13.41214  5.314476       5.470578  12.29693       9.926210  2.268440       6.556120  55.90627 21.34087 38.01880 16.25145 17.88746       26.82428 
1 1 1 -27 11 3  o 88.56488 14.67808  29.80485       8.235196  50.06621       13.08587  16.51850       10.59671  114.9904 19.02807 62.13937 22.35435 52.85102       29.35616 
1 1 1 -27 11 4  o 53.02182 14.78807  9.813078       6.774960  14.85925       10.98121  6.711869       8.608644  59.18937 22.48165 46.85427 19.21779 12.33510       29.57614 
1 1 1 -27 11 5  o 57.25331 15.56212  13.71245       7.522912  12.50917       10.87638  14.81612       10.41652  55.55629 22.01412 58.95034 22.00220 -3.394047      31.12424 
1 1 1 -27 11 6  o 40.98671 12.58764  2.568535       5.747579  5.741301       8.593050  0.000000       7.731631  45.03280 18.89706 36.94061 16.63417 8.092186       25.17528 
1 1 1 -27 11 7  o 40.37807 12.04024  2.563661       5.548839  -6.809140      9.135811  8.042420       6.984792  33.63506 16.08297 47.12109 17.92225 -13.48603      24.08047 
1 1 1 -27 11 8  o 36.57031 16.99993  -2.191955      8.976406  -2.191955      8.976406  0.000000       0.000000  36.57031 16.99993 ?        ?        ?              ?        
1 1 1 -27 11 9  o 49.00117 19.97374  9.356174       9.227007  9.356174       9.227007  0.000000       0.000000  49.00117 19.97374 ?        ?        ?              ?        
1 1 1 -27 11 10 o 52.57283 20.58728  12.32577       9.410351  12.32577       9.410351  0.000000       0.000000  52.57283 20.58728 ?        ?        ?              ?        
1 1 1 -27 11 11 o 77.79753 21.45364  28.33132       10.30492  28.33132       10.30492  0.000000       0.000000  77.79753 21.45364 ?        ?        ?              ?        
1 1 1 -27 11 12 o 50.21524 24.58489  11.31696       24.80757  11.31696       24.80757  0.000000       0.000000  50.21524 24.58489 ?        ?        ?              ?        
1 1 1 -27 12 1  o 65.75407 21.39882  20.05131       9.648283  20.05131       9.648283  0.000000       0.000000  65.75407 21.39882 ?        ?        ?              ?        
1 1 1 -27 12 2  o 38.49834 11.56344  3.175219       4.873404  -2.416270      8.278017  6.141087       6.028906  34.73938 16.20753 42.25730 16.49752 -7.517918      23.12687 
1 1 1 -27 12 3  o 66.96043 14.29816  20.39764       6.217242  18.44745       10.97596  21.31899       7.544265  60.90123 22.61387 73.01962 17.50320 -12.11840      28.59631 
1 1 1 -27 12 4  o 45.37651 13.49013  6.491265       6.053174  10.99686       9.871986  3.776660       7.662697  50.69111 20.66102 40.06192 17.35097 10.62919       26.98025 
1 1 1 -27 12 5  o 49.04218 13.61704  9.154909       5.396575  13.29409       10.08989  7.496396       6.386879  53.47350 21.19868 44.61085 17.09711 8.862644       27.23408 
1 1 1 -27 12 6  o 46.19148 12.72655  4.579719       5.354847  17.75186       9.171909  -2.231937      6.595655  61.11229 20.88558 31.27067 14.54829 29.84162       25.45310 
1 1 1 -27 12 7  o 54.45458 19.83979  13.70229       8.383265  13.70229       8.383265  0.000000       0.000000  54.45458 19.83979 ?        ?        ?              ?        
1 1 1 -27 12 8  o 34.33175 10.70217  -0.1345793     4.674473  -6.779438      6.786932  5.862297       6.447526  27.65508 13.38372 41.00842 16.70394 -13.35333      21.40433 
1 1 1 -26 0  1  o 61.02205 23.73909  7.897164       5.752635  6.570661       5.881861  37.09449       27.59512  38.04486 19.82079 83.99923 43.14295 -0.000000      0.000000 
1 1 1 -26 0  2  o 72.48602 21.26343  22.18573       7.138300  22.51745       7.393748  17.63237       27.39337  80.86335 17.42396 64.10870 38.79355 -0.000000      0.000000 
1 1 1 -26 0  3  o 131.1479 51.41338  83.02051       38.61378  0.000000       0.000000  83.02051       38.61378  131.1479 51.41338 131.1479 51.41338 -0.000000      0.000000 
1 1 1 -26 0  4  o 120.5021 24.26237  78.22209       18.35271  95.95370       20.88252  18.05143       38.46814  171.8617 21.18018 69.14252 43.65833 -0.000000      0.000000 
1 1 1 -26 0  5  o 81.43102 20.75551  33.34496       8.975339  35.61722       9.316627  4.024054       33.46717  104.4849 16.03103 58.37711 38.29061 -0.000000      0.000000 
1 1 1 -26 0  6  o 190.7511 28.62487  139.7079       26.35025  146.2869       32.46076  126.9966       45.12069  208.8850 27.26985 172.6171 50.33773 -0.000000      0.000000 
1 1 1 -26 0  7  o 123.8722 25.03242  79.58115       18.21869  96.39120       21.07843  29.93148       36.22530  171.8696 21.40208 75.87485 45.25969 -0.000000      0.000000 
1 1 1 -26 0  8  o 30.10056 14.69144  -1.066971      5.501373  0.5034261      5.721010  -20.34939      20.04697  25.71718 16.47768 34.48394 24.32775 -0.000000      0.000000 
1 1 1 -26 0  9  o 158.5865 27.61907  112.8727       27.31401  188.8471       38.61514  36.79819       38.64057  236.4945 28.38386 80.67859 47.38785 -0.000000      0.000000 
1 1 1 -26 0  10 o 36.98205 21.07136  5.788839       7.288701  5.788839       7.288701  0.000000       0.000000  36.98205 21.07136 36.98205 21.07136 -0.000000      0.000000 
1 1 1 -26 0  11 o 20.07431 14.40857  -13.07933      8.247500  -13.07933      8.247500  0.000000       0.000000  20.07431 14.40857 20.07431 14.40857 -0.000000      0.000000 
1 1 1 -26 0  12 o 101.2956 20.17726  35.39040       10.85280  35.39040       10.85280  0.000000       0.000000  101.2956 20.17726 101.2956 20.17726 -0.000000      0.000000 
1 1 1 -26 0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 1  1  o 103.5260 10.46365  33.46996       6.470531  31.71795       9.169750  35.20750       9.131795  100.6987 15.22606 106.3533 14.35684 -5.654655      20.92729 
1 1 1 -26 1  2  o 168.0831 21.53031  97.74872       15.03968  104.9894       38.48164  96.44334       16.33924  160.7649 40.14485 175.4013 15.57589 -14.63644      43.06062 
1 1 1 -26 1  3  o 80.03464 10.21534  20.35163       4.745185  23.99273       6.768506  16.83231       6.654361  88.12639 12.84223 71.94289 15.88994 16.18349       20.43069 
1 1 1 -26 1  4  o 127.2613 15.74026  49.42611       9.830773  45.67705       11.08825  63.19995       21.25348  120.7267 15.35724 133.7958 27.48050 -13.06905      31.48052 
1 1 1 -26 1  5  o 79.50760 10.72029  20.33389       4.903480  19.69236       6.708847  21.06965       7.184719  78.22636 14.88379 80.78884 15.43280 -2.562477      21.44058 
1 1 1 -26 1  6  o 135.1526 12.51942  61.20231       9.303687  77.41742       12.68901  42.35059       13.68181  157.9015 13.43678 112.4036 21.12811 45.49787       25.03885 
1 1 1 -26 1  7  o 82.98572 11.18397  20.73194       5.327242  15.39636       6.707515  29.84752       8.767242  68.44552 16.56456 97.52592 15.03130 -29.08040      22.36794 
1 1 1 -26 1  8  o 97.52547 11.60040  30.88780       6.507818  25.11210       9.270390  36.49963       9.137930  86.98423 18.39494 108.0667 14.13870 -21.08249      23.20079 
1 1 1 -26 1  9  o 122.3201 11.28472  46.46082       8.170271  39.32993       10.74508  56.23449       12.57959  111.3389 16.13677 133.3013 15.77922 -21.96243      22.56943 
1 1 1 -26 1  10 o 59.34644 13.38959  11.20272       5.465947  8.026313       7.566877  14.66863       7.904184  52.49600 18.88960 66.19687 18.98177 -13.70087      26.77918 
1 1 1 -26 1  11 o 93.48177 19.34914  29.43033       10.46127  29.43033       10.46127  0.000000       0.000000  93.48177 19.34914 ?        ?        ?              ?        
1 1 1 -26 1  12 o 96.31091 15.38257  29.47782       8.860346  29.47782       8.860346  0.000000       0.000000  96.31091 15.38257 ?        ?        ?              ?        
1 1 1 -26 1  13 o 117.9311 14.57884  44.03742       10.28247  44.03742       10.28247  0.000000       0.000000  117.9311 14.57884 ?        ?        ?              ?        
1 1 1 -26 1  14 o 105.9583 17.06199  45.13774       13.07627  71.87350       16.93431  5.653948       20.57930  147.3344 19.21840 64.58217 28.19750 82.75218       34.12398 
1 1 1 -26 1  15 o 60.44474 24.27989  9.529910       13.41132  9.529910       13.41132  0.000000       0.000000  60.44474 24.27989 ?        ?        ?              ?        
1 1 1 -26 1  16 o 124.3044 17.40601  55.83653       12.27332  52.93892       15.80733  60.23489       19.47526  122.0834 22.47814 126.5254 26.58213 -4.442055      34.81202 
1 1 1 -26 1  17 o 52.92314 15.42021  1.364203       8.216705  -7.252631      10.38741  15.76984       13.43074  38.56981 18.04743 67.27647 25.00844 -28.70667      30.84042 
1 1 1 -26 1  18 o 74.24678 17.36823  21.14961       8.973405  20.95953       12.55077  21.34838       12.83461  73.99623 24.42206 74.49733 24.70192 -0.5010986     34.73647 
1 1 1 -26 1  19 o 68.03324 17.80111  14.57190       8.545339  10.16172       9.837087  28.13422       17.25064  55.78896 21.25709 80.27752 28.55966 -24.48856      35.60222 
1 1 1 -26 1  20 o 73.73935 23.44263  22.11121       11.62750  22.11121       11.62750  0.000000       0.000000  73.73935 23.44263 ?        ?        ?              ?        
1 1 1 -26 1  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 1  22 o 50.66549 22.81087  6.379869       14.53301  0.000000       0.000000  6.379869       14.53301  ?        ?        50.66549 22.81087 ?              ?        
1 1 1 -26 1  23 o 45.14893 20.08455  5.107399       10.90637  0.000000       0.000000  5.107399       10.90637  ?        ?        45.14893 20.08455 ?              ?        
1 1 1 -26 1  24 o 29.44692 14.24824  -7.198428      7.683125  -7.198428      7.683125  0.000000       0.000000  29.44692 14.24824 ?        ?        ?              ?        
1 1 1 -26 2  1  o 60.28993 19.37690  -0.6387986     5.444608  23.26968       30.02593  -1.451652      5.536389  88.10174 35.98498 32.47812 14.38533 55.62362       38.75379 
1 1 1 -26 2  2  o 157.4243 15.11655  82.68220       13.43592  61.42446       18.95825  104.1339       19.04456  133.8685 24.58557 180.9800 17.59519 -47.11157      30.23311 
1 1 1 -26 2  3  o 68.48602 11.59531  15.37631       4.686546  14.66998       6.788836  16.01936       6.477662  66.83843 16.95661 70.13362 15.82019 -3.295189      23.19063 
1 1 1 -26 2  4  o 177.7189 20.78674  119.8085       19.52835  85.42850       32.06836  140.0722       24.61968  147.3363 36.56560 208.1016 19.78156 -60.76532      41.57347 
1 1 1 -26 2  5  o 134.4537 20.73831  61.22581       11.41398  59.95790       12.19208  70.21880       32.47022  138.4465 14.72480 130.4609 38.77488 7.985641       41.47663 
1 1 1 -26 2  6  o 146.8174 12.25036  69.43371       10.28245  71.64355       12.94732  65.65942       16.92061  151.4546 14.29391 142.1801 19.89899 9.274506       24.50073 
1 1 1 -26 2  7  o 92.06096 12.13245  27.64983       6.477602  29.70926       8.779786  25.18971       9.595951  97.22511 15.09938 86.89681 18.99458 10.32830       24.26490 
1 1 1 -26 2  8  o 59.01117 13.11458  11.06112       5.286474  14.62886       7.582949  7.687437       7.373842  66.29254 18.44953 51.72979 18.64360 14.56275       26.22916 
1 1 1 -26 2  9  o 176.2451 17.45251  99.65343       18.39592  99.65343       18.39592  0.000000       0.000000  176.2451 17.45251 ?        ?        ?              ?        
1 1 1 -26 2  10 o 63.40649 16.69369  12.80782       7.227962  15.18304       7.540623  -14.06562      25.36394  67.33227 18.26331 59.48071 27.94940 7.851555       33.38738 
1 1 1 -26 2  11 o 95.13853 19.46725  37.23192       14.24106  52.59064       17.01993  1.375405       26.00545  122.3233 24.12216 67.95377 30.56168 54.36953       38.93450 
1 1 1 -26 2  12 o 68.72269 19.97137  12.93577       10.50393  14.89619       11.09306  -4.064080      32.66617  66.85665 22.96598 70.58871 32.68005 -3.732063      39.94273 
1 1 1 -26 2  13 o 70.89107 21.19194  7.739120       9.853706  5.073442       10.38559  31.78258       31.19074  51.54123 21.12050 90.24091 36.74667 -38.69969      42.38388 
1 1 1 -26 2  14 o 67.32175 18.69829  14.34587       9.833038  17.65632       10.36391  -15.50696      31.12238  71.08389 22.06739 63.55960 30.19162 7.524288       37.39658 
1 1 1 -26 2  15 o 122.6849 22.31236  64.62365       15.54428  67.72810       17.48396  52.91489       33.95488  141.2572 20.69583 104.1127 39.53542 37.14452       44.62473 
1 1 1 -26 2  16 o 84.34767 21.57821  24.12986       9.968085  23.32365       10.39771  33.28547       35.03940  80.80711 21.23683 87.88823 37.56958 -7.081116      43.15642 
1 1 1 -26 2  17 o 73.97887 19.23730  19.01201       8.827363  19.06626       9.341410  18.55940       26.98231  72.91105 20.54330 75.04670 32.53104 -2.135651      38.47461 
1 1 1 -26 2  18 o 76.98831 20.61029  21.66238       9.678079  21.66238       9.678079  0.000000       0.000000  76.98831 20.61029 ?        ?        ?              ?        
1 1 1 -26 2  19 o 149.2066 22.57724  83.12646       20.14676  83.12646       20.14676  0.000000       0.000000  149.2066 22.57724 ?        ?        ?              ?        
1 1 1 -26 2  20 o 92.98355 17.55877  38.80621       10.20053  43.37175       12.38845  29.19428       17.97531  108.0810 19.89875 77.88605 28.93582 30.19499       35.11754 
1 1 1 -26 2  21 o 68.05623 16.14243  20.49865       7.896171  22.47752       9.282007  15.31587       15.02152  75.37435 20.18666 60.73810 25.19545 14.63625       32.28485 
1 1 1 -26 2  22 o 56.92357 25.22836  13.85899       17.05361  0.000000       0.000000  13.85899       17.05361  ?        ?        56.92357 25.22836 ?              ?        
1 1 1 -26 2  23 o 41.03992 17.57808  4.362978       7.697929  4.362978       7.697929  0.000000       0.000000  41.03992 17.57808 ?        ?        ?              ?        
1 1 1 -26 2  24 o 58.33406 14.67406  14.17650       6.361347  7.980174       7.760080  26.87110       11.10730  44.97726 18.32358 71.69085 22.92506 -26.71358      29.34812 
1 1 1 -26 3  1  o 50.57160 12.65472  6.619638       4.356530  9.959400       8.419870  5.398667       5.090966  57.32823 19.99032 43.81497 15.52271 13.51326       25.30943 
1 1 1 -26 3  2  o 58.24105 11.46243  7.740430       4.771968  21.29997       7.920637  0.1429551E-01  5.978864  80.64459 16.96024 35.83751 15.42399 44.80709       22.92486 
1 1 1 -26 3  3  f 104.1487 10.78387  34.82240       6.387226  26.42369       8.982013  43.41419       9.084664  89.87452 17.33880 118.4229 12.82705 -28.54842      21.56774 
1 1 1 -26 3  4  o 31.76713 10.19521  -3.076530      4.223240  -1.742891      5.732086  -4.660070      6.246089  32.65219 14.54058 30.88207 14.29479 1.770119       20.39043 
1 1 1 -26 3  5  o 67.19757 13.91403  14.73918       5.756984  15.96794       9.758058  14.08314       7.130068  69.13548 21.40447 65.25967 17.78341 3.875816       27.82806 
1 1 1 -26 3  6  o 258.3544 26.27534  230.7606       40.59855  230.7606       40.59855  0.000000       0.000000  258.3544 26.27534 ?        ?        ?              ?        
1 1 1 -26 3  7  o 113.0503 12.92792  39.70129       8.740709  39.70129       8.740709  0.000000       0.000000  113.0503 12.92792 ?        ?        ?              ?        
1 1 1 -26 3  8  o 79.36475 14.74805  20.35396       6.742491  20.35396       6.742491  0.000000       0.000000  79.36475 14.74805 ?        ?        ?              ?        
1 1 1 -26 3  9  o 54.07417 18.06315  -7.867745      5.756822  -9.254043      5.893334  21.02027       26.90244  25.62369 12.41779 82.52465 33.92504 -56.90096      36.12630 
1 1 1 -26 3  10 o 58.91930 19.09691  -3.153461      10.00203  -5.373703      10.70816  12.03490       28.00722  41.53799 19.04131 76.30060 33.10885 -34.76260      38.19382 
1 1 1 -26 3  11 o 71.69540 19.14224  15.16694       9.327929  14.34118       10.27447  19.03933       22.24951  65.65174 22.10690 77.73907 31.25678 -12.08733      38.28448 
1 1 1 -26 3  12 o 61.82956 28.32693  -4.141424      23.65204  0.000000       0.000000  -4.141424      23.65204  ?        ?        61.82956 28.32693 ?              ?        
1 1 1 -26 3  13 o 85.00636 18.66849  28.39790       10.09229  31.23245       11.13419  15.34337       23.89444  95.35344 20.15494 74.65929 31.42974 20.69415       37.33699 
1 1 1 -26 3  14 o 78.09857 18.57510  15.69416       6.162366  14.39560       6.379990  33.76057       23.79714  65.53924 16.33506 90.65791 33.36621 -25.11867      37.15021 
1 1 1 -26 3  15 o 52.13324 15.09641  7.029957       5.400109  8.492426       5.553297  -18.38671      23.15085  51.06966 16.19719 53.19682 25.48054 -2.127167      30.19283 
1 1 1 -26 3  16 o 68.20370 15.91520  17.01081       5.988892  18.13913       6.201661  1.408203       23.06155  74.08824 14.51545 62.31915 28.32800 11.76909       31.83039 
1 1 1 -26 3  17 o 124.3002 20.26835  64.40650       14.31201  67.72190       17.23859  57.05175       25.67545  139.0639 20.72722 109.5364 34.83685 29.52748       40.53670 
1 1 1 -26 3  18 o 48.37684 19.58242  5.730242       8.796924  5.730242       8.796924  0.000000       0.000000  48.37684 19.58242 ?        ?        ?              ?        
1 1 1 -26 3  19 o 63.74097 19.66216  8.898791       8.517183  6.773742       8.892159  32.51306       29.64217  49.35238 19.78936 78.12957 33.98210 -28.77719      39.32431 
1 1 1 -26 3  20 f 37.89432 17.89591  -6.614729      10.63586  -6.614729      10.63586  0.000000       0.000000  37.89432 17.89591 ?        ?        ?              ?        
1 1 1 -26 3  21 o 53.11538 17.02952  7.745444       8.145484  8.397869       8.397668  -2.630539      33.48944  49.36712 19.41265 56.86364 27.98513 -7.496529      34.05904 
1 1 1 -26 3  22 o 62.32530 17.08831  17.91258       8.175131  16.57532       9.135526  23.28836       18.31668  61.49854 20.84495 63.15206 27.08374 -1.653519      34.17662 
1 1 1 -26 3  23 o 49.54937 15.74261  9.548007       9.074211  10.56242       10.05855  5.112809       21.03216  49.82009 20.63784 49.27866 23.77811 0.5414352      31.48522 
1 1 1 -26 4  1  o 77.74335 12.47771  22.55652       5.782275  10.23538       10.07764  28.60361       7.060037  59.29162 21.72962 96.19507 12.27179 -36.90345      24.95542 
1 1 1 -26 4  2  o 60.97357 11.93604  13.26884       4.760768  5.264733       8.547878  16.86820       5.732109  49.42113 19.53715 72.52602 13.71771 -23.10489      23.87207 
1 1 1 -26 4  3  o 126.0179 10.00455  49.63349       7.536714  51.60075       10.72046  47.71106       10.59764  128.5656 13.94256 123.4703 14.35161 5.095329       20.00909 
1 1 1 -26 4  4  o 161.9155 11.40767  83.13700       11.02224  81.89034       16.04375  84.25137       15.16865  160.4263 16.72184 163.4047 15.52159 -2.978409      22.81534 
1 1 1 -26 4  5  o 44.71667 16.27845  5.450279       5.642035  5.450279       5.642035  0.000000       0.000000  44.71667 16.27845 ?        ?        ?              ?        
1 1 1 -26 4  6  o 81.48060 22.15473  22.93670       11.08050  22.93670       11.08050  0.000000       0.000000  81.48060 22.15473 ?        ?        ?              ?        
1 1 1 -26 4  7  o 84.41248 15.10191  23.05748       7.344138  23.05748       7.344138  0.000000       0.000000  84.41248 15.10191 ?        ?        ?              ?        
1 1 1 -26 4  8  o 108.1858 11.89291  36.24295       7.694932  36.24295       7.694932  0.000000       0.000000  108.1858 11.89291 ?        ?        ?              ?        
1 1 1 -26 4  9  o 64.52285 17.23111  4.840643       6.693227  1.273075       7.162584  29.41646       18.79912  40.46711 17.13089 88.57859 29.90278 -48.11148      34.46221 
1 1 1 -26 4  10 o 58.98508 16.82512  8.487624       6.998714  9.033886       7.463042  4.502957       20.15633  54.11138 18.82296 63.85879 27.89328 -9.747414      33.65024 
1 1 1 -26 4  11 o 38.22779 17.76732  -6.742989      9.798223  -6.742989      9.798223  0.000000       0.000000  38.22779 17.76732 ?        ?        ?              ?        
1 1 1 -26 4  12 o 56.41449 17.35011  4.795883       5.994740  4.614388       6.188799  7.554539       24.12808  43.65023 16.80509 69.17876 30.35942 -25.52853      34.70022 
1 1 1 -26 4  13 o 55.76835 16.67904  6.898320       6.649677  8.056516       6.908784  -7.679532      24.51079  51.32144 18.09354 60.21526 28.02473 -8.893818      33.35808 
1 1 1 -26 4  14 o 89.41785 19.31123  25.36991       6.913587  24.81358       7.107629  35.14354       29.79116  88.54818 13.42143 90.28751 36.21545 -1.739334      38.62246 
1 1 1 -26 4  15 o 69.83449 20.48945  5.688880       5.928015  4.126107       6.040883  46.34173       30.81044  42.10555 16.49300 97.56343 37.51334 -55.45788      40.97890 
1 1 1 -26 4  16 o 118.9363 18.23975  45.15781       8.328671  42.59837       8.793370  67.47137       25.96372  115.8143 12.69541 122.0583 34.19914 -6.243950      36.47951 
1 1 1 -26 4  17 o 118.5818 12.35026  44.81656       8.758712  44.81656       8.758712  0.000000       0.000000  118.5818 12.35026 ?        ?        ?              ?        
1 1 1 -26 4  18 o 93.84212 21.41970  33.07629       11.75661  33.07629       11.75661  0.000000       0.000000  93.84212 21.41970 ?        ?        ?              ?        
1 1 1 -26 4  19 o 76.10541 18.15935  27.33808       10.23716  30.23754       11.12632  11.34160       26.13397  88.43295 21.29245 63.77787 29.42242 24.65508       36.31869 
1 1 1 -26 4  20 o 40.32738 18.06510  0.3402157      8.989028  0.3402157      8.989028  0.000000       0.000000  40.32738 18.06510 ?        ?        ?              ?        
1 1 1 -26 4  21 o 41.72302 20.95708  -33.45719      23.09516  0.000000       0.000000  -33.45719      23.09516  ?        ?        41.72302 20.95708 ?              ?        
1 1 1 -26 4  22 o 59.72805 18.09787  14.49041       8.577171  10.85453       9.210255  38.24371       23.54119  51.06950 20.25106 68.38660 30.00043 -17.31710      36.19573 
1 1 1 -26 4  23 o 51.48840 14.86972  12.99159       8.038713  16.77215       9.027532  -1.485269      17.66559  58.98529 20.69171 43.99150 21.36089 14.99379       29.73944 
1 1 1 -26 5  1  o 49.39250 12.70841  1.221292       5.019803  15.87438       9.636608  -4.235445      5.880662  68.68359 21.27189 30.10141 13.91120 38.58218       25.41682 
1 1 1 -26 5  2  o 114.5392 12.96593  48.41461       7.742743  23.06685       11.84042  67.35149       10.23415  81.35635 23.20067 147.7220 11.58404 -66.36568      25.93186 
1 1 1 -26 5  3  o 48.10550 14.81525  -2.152308      7.458134  -6.311566      8.917412  7.529184       13.60511  36.68183 17.01492 59.52917 24.25818 -22.84734      29.63051 
1 1 1 -26 5  4  o 143.9057 12.23491  58.73427       9.894811  43.23000       11.83584  94.72253       18.03242  116.1875 17.03309 171.6238 17.56831 -55.43636      24.46981 
1 1 1 -26 5  5  o 138.8825 12.53633  58.10817       9.917004  49.62387       12.00629  76.32504       17.59291  124.8759 16.07621 152.8891 19.24043 -28.01320      25.07267 
1 1 1 -26 5  6  o 62.87806 17.72052  13.15383       6.949806  13.15383       6.949806  0.000000       0.000000  62.87806 17.72052 ?        ?        ?              ?        
1 1 1 -26 5  7  o 58.44054 22.30372  9.467539       10.84072  9.467539       10.84072  0.000000       0.000000  58.44054 22.30372 ?        ?        ?              ?        
1 1 1 -26 5  8  o 117.0165 13.67004  40.50610       7.706908  36.81952       8.608795  55.38686       17.29592  108.4532 13.27253 125.5798 23.90230 -17.12669      27.34008 
1 1 1 -26 5  9  o 74.04650 15.82809  17.00518       5.914531  16.31571       6.360171  21.41442       16.08391  70.36289 15.52984 77.73011 27.58511 -7.367218      31.65618 
1 1 1 -26 5  10 o 62.07476 16.31608  9.519336       6.530037  7.654502       7.198446  18.18509       15.51751  51.01705 18.41534 73.13248 26.93943 -22.11543      32.63216 
1 1 1 -26 5  11 o 110.9013 14.28164  34.56816       8.381048  26.49720       9.597159  60.49815       17.20209  88.36105 18.74172 133.4415 21.55480 -45.08047      28.56328 
1 1 1 -26 5  12 o 45.92788 14.39145  1.452209       6.033327  2.336105       6.519018  -3.825307      15.92929  40.28186 16.64468 51.57390 23.48212 -11.29204      28.78290 
1 1 1 -26 5  13 o 58.04203 15.17625  10.79010       6.157564  12.47124       6.582378  -0.9875016     17.42241  60.72474 17.29206 55.35933 24.94511 5.365410       30.35249 
1 1 1 -26 5  14 o 108.1618 19.47762  43.97853       11.53511  41.96527       13.37272  49.83117       22.80059  108.9379 21.28879 107.3858 32.62358 1.552132       38.95524 
1 1 1 -26 5  15 o 123.2716 13.40716  39.83167       7.620599  33.93488       8.246490  74.31412       19.94162  103.0510 13.38044 143.4923 23.23730 -40.44125      26.81433 
1 1 1 -26 5  16 o 54.29600 20.90853  8.968907       9.581869  8.968907       9.581869  0.000000       0.000000  54.29600 20.90853 ?        ?        ?              ?        
1 1 1 -26 5  17 o 59.86807 17.51011  11.04090       8.875092  11.90557       9.716064  6.684688       21.80816  58.33754 21.34286 61.39861 27.76505 -3.061069      35.02021 
1 1 1 -26 5  18 o 86.71962 16.08003  33.70000       7.684121  35.71265       8.253388  20.60158       21.05513  104.3551 13.22428 69.08411 29.31532 35.27103       32.16006 
1 1 1 -26 5  19 o 145.8783 22.79869  107.1180       19.41672  117.6616       27.41925  96.51234       27.49970  157.8775 30.13888 133.8790 34.21651 23.99857       45.59739 
1 1 1 -26 5  20 o 41.73210 18.57458  1.849856       9.340973  1.849856       9.340973  0.000000       0.000000  41.73210 18.57458 ?        ?        ?              ?        
1 1 1 -26 5  21 o 87.04420 18.71810  40.68405       10.58837  40.32478       12.71986  41.49479       19.10803  94.86722 22.71923 79.22118 29.75410 15.64604       37.43621 
1 1 1 -26 5  22 o 51.03915 15.92359  10.61500       8.115205  9.393965       8.940614  16.32699       19.33731  47.95347 19.61701 54.12482 25.08817 -6.171352      31.84719 
1 1 1 -26 6  1  o 71.77574 15.39863  18.15442       7.396524  21.81052       9.409666  12.24248       11.96548  80.01025 19.77728 63.54123 23.60785 16.46902       30.79727 
1 1 1 -26 6  2  o 51.07504 14.29892  6.234985       6.186711  8.345946       7.057423  -0.7715365     12.85752  52.43681 18.30068 49.71328 21.97547 2.723526       28.59784 
1 1 1 -26 6  3  o 75.26666 15.38019  20.41674       7.452571  23.87029       9.213683  13.88164       12.67439  84.16853 18.78045 66.36479 24.36177 17.80373       30.76038 
1 1 1 -26 6  4  o 64.24060 14.55900  14.33940       6.624851  17.97595       7.969290  6.205079       11.91889  73.04409 18.28497 55.43711 22.66092 17.60698       29.11799 
1 1 1 -26 6  5  o 65.87909 14.88377  15.10134       6.634846  17.44542       7.893176  9.456760       12.24848  71.90972 18.30601 59.84845 23.47332 12.06127       29.76755 
1 1 1 -26 6  6  f 151.0371 16.59391  73.30377       14.98921  73.30377       14.98921  0.000000       0.000000  151.0371 16.59391 ?        ?        ?              ?        
1 1 1 -26 6  7  o 131.8252 14.36653  54.93154       11.32652  54.93154       11.32652  0.000000       0.000000  131.8252 14.36653 ?        ?        ?              ?        
1 1 1 -26 6  8  o 49.32832 21.96409  -1.268203      13.07478  -1.268203      13.07478  0.000000       0.000000  49.32832 21.96409 ?        ?        ?              ?        
1 1 1 -26 6  9  o 62.56436 15.75321  9.629153       6.704048  5.861610       7.724029  21.13536       13.49836  48.43863 18.73894 76.69009 25.32799 -28.25147      31.50643 
1 1 1 -26 6  10 o 146.9757 13.82189  71.18900       12.07407  63.65668       16.04746  81.01633       18.32990  138.2309 19.41132 155.7205 19.68194 -17.48967      27.64377 
1 1 1 -26 6  11 o 195.4827 14.42195  132.9951       15.62320  81.73258       22.10229  184.1856       22.08678  151.6581 24.36831 239.3072 15.43229 -87.64909      28.84389 
1 1 1 -26 6  12 o 37.76970 12.51354  -2.666332      4.558664  -2.579190      4.859690  -3.305072      13.15698  28.37565 12.93920 47.16375 21.42269 -18.78810      25.02708 
1 1 1 -26 6  13 o 56.54060 15.85025  6.404068       5.636128  4.977156       6.017854  16.59309       16.08086  43.62579 16.62529 69.45541 26.99113 -25.82961      31.70050 
1 1 1 -26 6  14 o 138.3189 13.23818  63.51630       9.946283  61.32999       11.79725  68.89034       18.49598  137.7750 14.31740 138.8628 22.27128 -1.087753      26.47636 
1 1 1 -26 6  15 o 94.23242 15.65976  35.03399       7.968336  37.30666       9.124187  27.72993       16.35715  107.0773 14.24789 81.38756 27.89104 25.68973       31.31952 
1 1 1 -26 6  16 o 55.79337 15.87588  9.440403       8.211508  12.16541       10.18491  4.379060       13.88053  58.85143 21.79739 52.73531 23.08783 6.116119       31.75176 
1 1 1 -26 6  17 o 105.0804 15.37793  38.96111       9.489879  24.21620       11.91424  64.55096       15.69565  76.87461 23.62675 133.2862 19.69009 -56.41163      30.75586 
1 1 1 -26 6  18 o 45.14036 14.34379  2.529964       6.149781  2.503802       6.652684  2.683641       16.12381  38.96513 16.50328 51.31559 23.46527 -12.35046      28.68758 
1 1 1 -26 6  19 o 37.80985 15.64131  3.162484       5.766366  3.162484       5.766366  0.000000       0.000000  37.80985 15.64131 ?        ?        ?              ?        
1 1 1 -26 6  20 o 82.47823 27.79276  38.56764       16.23940  0.000000       0.000000  38.56764       16.23940  ?        ?        82.47823 27.79276 ?              ?        
1 1 1 -26 6  21 o 49.31208 22.16578  9.315599       13.65809  0.000000       0.000000  9.315599       13.65809  ?        ?        49.31208 22.16578 ?              ?        
1 1 1 -26 7  1  o 54.45306 15.05156  7.649227       6.976850  9.179474       8.529128  4.554575       12.12913  55.30416 20.03262 53.60194 22.46979 1.702221       30.10312 
1 1 1 -26 7  2  o 90.38866 24.01295  28.63452       13.11876  29.39338       46.26010  28.56815       13.68039  92.03086 41.12116 88.74644 24.81002 3.284416       48.02590 
1 1 1 -26 7  3  o 52.36747 13.79387  2.738985       4.811224  -0.3510870     5.278846  17.89869       11.69230  32.97795 14.34206 71.75698 23.56669 -38.77903      27.58774 
1 1 1 -26 7  4  o 45.42488 13.06041  4.382745       4.949127  6.005125       5.422827  -3.705339      12.10800  45.32676 16.02469 45.52299 20.62781 -0.1962357     26.12082 
1 1 1 -26 7  5  o 84.29787 15.14934  23.78944       7.207026  21.92476       8.638806  28.05843       13.07116  80.45673 18.35869 88.13900 24.10330 -7.682266      30.29869 
1 1 1 -26 7  6  o 63.59951 15.00130  13.83010       6.595111  15.56058       7.823309  9.579757       12.26082  67.59415 18.71403 59.60487 23.45082 7.989281       30.00259 
1 1 1 -26 7  7  o 89.04527 17.27577  26.49394       8.868235  26.49394       8.868235  0.000000       0.000000  89.04527 17.27577 ?        ?        ?              ?        
1 1 1 -26 7  8  o 47.61810 16.53752  6.899652       5.759661  6.899652       5.759661  0.000000       0.000000  47.61810 16.53752 ?        ?        ?              ?        
1 1 1 -26 7  9  o 51.32663 21.47943  4.438323       11.05476  0.000000       0.000000  4.438323       11.05476  ?        ?        51.32663 21.47943 ?              ?        
1 1 1 -26 7  10 o 39.82150 12.16414  0.7744853      5.197387  2.998604       6.203541  -4.463005      9.519679  40.51314 16.42867 39.12986 17.94335 1.383274       24.32828 
1 1 1 -26 7  11 o 48.00795 11.97474  7.437757       4.167353  9.175110       4.587821  -0.7583959     9.964776  52.60732 14.23563 43.40857 19.25941 9.198746       23.94949 
1 1 1 -26 7  12 o 63.52898 15.09878  14.17728       7.180411  19.01810       9.440646  7.533649       11.05974  72.68897 20.71227 54.36899 21.97486 18.31998       30.19756 
1 1 1 -26 7  13 o 78.68334 15.05711  22.96770       8.672390  38.33398       11.86030  5.311601       12.71331  104.0539 19.78165 53.31282 22.70577 50.74105       30.11421 
1 1 1 -26 7  14 o 49.15443 21.36645  3.044886       11.70436  0.000000       0.000000  3.044886       11.70436  ?        ?        49.15443 21.36645 ?              ?        
1 1 1 -26 7  15 o 42.46289 19.09468  -0.7793744     10.14742  0.000000       0.000000  -0.7793744     10.14742  ?        ?        42.46289 19.09468 ?              ?        
1 1 1 -26 7  16 o 89.73714 25.23835  34.32895       14.11250  0.000000       0.000000  34.32895       14.11250  ?        ?        89.73714 25.23835 ?              ?        
1 1 1 -26 7  17 o 45.59672 18.60825  5.730218       8.020588  5.730218       8.020588  0.000000       0.000000  45.59672 18.60825 ?        ?        ?              ?        
1 1 1 -26 7  18 o 116.5794 12.70423  45.73001       8.857602  45.73001       8.857602  0.000000       0.000000  116.5794 12.70423 ?        ?        ?              ?        
1 1 1 -26 7  19 o 102.9715 16.35045  48.83697       10.10065  56.44973       13.65453  39.63713       15.01051  119.0360 19.18016 86.90713 26.48530 32.12885       32.70091 
1 1 1 -26 7  20 o 61.07695 14.27127  17.03265       6.016590  17.19996       7.512951  16.73349       10.04619  63.55125 18.58853 58.60265 21.65972 4.948593       28.54254 
1 1 1 -26 8  1  o 139.2675 27.67842  78.80210       14.29143  120.9890       70.14863  76.97526       14.59758  123.8702 53.05967 154.6648 15.78131 -30.79465      55.35683 
1 1 1 -26 8  2  o 108.9940 24.23713  48.04435       12.11220  40.02189       68.94416  48.29984       12.30356  96.10545 45.44072 121.8825 16.87886 -25.77703      48.47427 
1 1 1 -26 8  3  o 64.36762 21.93149  4.343354       6.823891  7.631602       55.71007  4.293267       6.875666  84.51106 40.21655 44.22418 17.50969 40.28688       43.86297 
1 1 1 -26 8  4  o 63.77230 21.83723  -0.5769312     8.926003  21.63852       46.71813  -1.418614      9.093523  86.28178 39.63324 41.26282 18.34843 45.01896       43.67447 
1 1 1 -26 8  5  o 103.6576 21.83696  43.19725       10.98101  35.10464       44.18247  43.73006       11.33674  91.21246 40.50740 116.1028 16.32673 -24.89033      43.67392 
1 1 1 -26 8  6  o 68.60111 21.76260  5.816902       9.148542  32.64785       38.42101  4.204210       9.419470  88.79892 38.65561 48.40331 20.00469 40.39561       43.52521 
1 1 1 -26 8  7  o 101.2863 38.98008  51.09159       33.28769  51.09159       33.28769  0.000000       0.000000  101.2863 38.98008 ?        ?        ?              ?        
1 1 1 -26 8  8  o 175.2155 40.87505  147.2769       42.04832  147.2769       42.04832  0.000000       0.000000  175.2155 40.87505 ?        ?        ?              ?        
1 1 1 -26 8  9  f 92.79871 33.96393  39.09900       24.60836  39.09900       24.60836  0.000000       0.000000  92.79871 33.96393 ?        ?        ?              ?        
1 1 1 -26 8  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 8  11 f 62.24358 16.06450  13.54342       7.893029  16.03639       10.39195  10.14437       12.13438  66.27322 22.23334 58.21394 23.19379 8.059280       32.12901 
1 1 1 -26 8  12 o 43.59660 13.13214  0.7823911      5.727364  -2.573262      6.940829  7.942916       10.13900  34.16224 15.53355 53.03095 21.17832 -18.86871      26.26428 
1 1 1 -26 8  13 o 96.39579 14.39303  31.69327       7.360640  28.88659       8.567812  39.60152       14.38183  92.95111 15.41236 99.84047 24.31248 -6.889359      28.78606 
1 1 1 -26 8  14 o 65.26773 16.21969  15.68399       7.620669  12.03945       9.498956  22.26622       12.76559  57.59061 21.09797 72.94485 24.64120 -15.35424      32.43938 
1 1 1 -26 8  15 o 47.92708 18.03969  7.539076       7.031349  7.539076       7.031349  0.000000       0.000000  47.92708 18.03969 ?        ?        ?              ?        
1 1 1 -26 8  16 o 57.08514 12.56852  12.94132       4.825840  14.63362       5.687131  8.588737       9.120703  63.89934 15.11779 50.27094 20.08292 13.62840       25.13705 
1 1 1 -26 8  17 o 82.97456 16.25139  30.90658       8.368007  32.31218       11.44096  29.28967       12.27087  86.63158 22.03156 79.31755 23.89647 7.314026       32.50278 
1 1 1 -26 8  18 o 99.15934 13.57935  39.79964       7.146388  40.05169       8.551631  39.21611       13.01180  107.0575 13.35628 91.26117 23.64751 15.79634       27.15870 
1 1 1 -26 8  19 o 35.04041 11.18191  0.9775136      4.377622  0.8350801      5.027057  1.424412       8.904553  31.45590 13.82981 38.62492 17.57490 -7.169027      22.36382 
1 1 1 -26 9  1  o 70.14445 16.66056  17.97430       8.155549  14.26389       14.69254  19.62665       9.804743  66.22370 25.78182 74.06519 21.10911 -7.841492      33.32111 
1 1 1 -26 9  2  o 153.0607 14.23512  78.04569       11.91384  85.32281       21.95292  75.00765       14.18438  154.1581 23.81112 151.9633 15.60720 2.194717       28.47023 
1 1 1 -26 9  3  o 82.46101 16.92176  20.51787       9.159537  43.89048       16.08856  9.309216       11.14141  107.7967 25.37643 57.12534 22.39242 50.67134       33.84352 
1 1 1 -26 9  4  o 119.0570 15.52003  45.70474       10.45863  77.71572       17.67447  28.45653       12.97385  151.0452 19.56561 87.06880 24.09715 63.97639       31.04006 
1 1 1 -26 9  5  o 45.12879 13.76867  1.590876       6.663416  2.878324       10.44259  0.7066182      8.654313  48.00433 20.51484 42.25325 18.36972 5.751076       27.53735 
1 1 1 -26 9  6  o 126.7455 12.65662  53.55225       9.399840  55.97336       14.93312  51.96342       12.09713  127.7675 19.54267 125.7235 16.08865 2.043938       25.31324 
1 1 1 -26 9  7  o 75.99019 15.27307  20.68834       7.217075  25.28808       11.22230  17.44433       9.424459  82.58843 22.22940 69.39194 20.95043 13.19649       30.54614 
1 1 1 -26 9  8  o 57.06085 20.46228  10.92370       8.872156  10.92370       8.872156  0.000000       0.000000  57.06085 20.46228 ?        ?        ?              ?        
1 1 1 -26 9  9  o 181.2831 20.04641  115.8115       21.73403  115.8115       21.73403  0.000000       0.000000  181.2831 20.04641 ?        ?        ?              ?        
1 1 1 -26 9  10 o 66.22527 20.77187  16.27567       9.156196  16.27567       9.156196  0.000000       0.000000  66.22527 20.77187 ?        ?        ?              ?        
1 1 1 -26 9  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -26 9  12 o 73.72430 15.14237  21.05867       7.585410  30.47815       10.89395  12.19403       10.56824  89.45965 20.76193 57.98896 22.04786 31.47069       30.28474 
1 1 1 -26 9  13 o 75.27741 13.96039  22.65286       6.759127  14.12430       10.07225  29.64001       9.116714  60.09227 21.76913 90.46255 17.48355 -30.37029      27.92078 
1 1 1 -26 9  14 o 47.58559 12.92191  6.151007       5.171595  2.331940       6.503924  12.71727       8.528172  38.13474 16.24087 57.03644 20.10316 -18.90170      25.84381 
1 1 1 -26 9  15 o 42.33063 12.54467  4.541362       5.263537  4.881894       6.687840  3.987129       8.532050  41.80803 17.01906 42.85323 18.43439 -1.045204      25.08934 
1 1 1 -26 9  16 o 53.01748 14.00156  11.57704       6.002393  13.25898       8.498560  9.902913       8.478806  55.84072 20.02660 50.19424 19.57318 5.646488       28.00311 
1 1 1 -26 9  17 o 64.56596 12.12417  16.84934       4.705492  17.14046       5.980912  16.37641       7.623071  67.32350 15.21269 61.80842 18.88268 5.515079       24.24833 
1 1 1 -26 9  18 o 40.43301 11.19407  2.853589       4.298645  -2.928927      5.454448  12.33240       6.983439  27.71946 13.00455 53.14656 18.22389 -25.42710      22.38813 
1 1 1 -26 10 1  o 39.40432 12.62326  -1.566393      5.402460  0.4646303      11.26723  -2.172738      6.156296  46.22377 20.49533 32.58487 14.74204 13.63889       25.24651 
1 1 1 -26 10 2  o 47.27284 13.57125  5.152123       5.999151  4.573969       8.431688  5.744874       8.537461  46.34860 19.01584 48.19707 19.36785 -1.848473      27.14251 
1 1 1 -26 10 3  o 58.78104 13.86753  11.21496       5.786873  7.202537       7.502404  17.10875       9.092732  49.21304 18.60886 68.34904 20.56559 -19.13601      27.73505 
1 1 1 -26 10 4  o 97.46999 12.87225  33.08694       7.222108  21.83523       9.882831  45.98207       10.57998  76.73761 20.94736 118.2024 14.96623 -41.46475      25.74451 
1 1 1 -26 10 5  o 60.04592 15.14566  12.53508       6.754695  14.49772       10.70682  11.23747       8.705827  63.03509 22.49196 57.05675 20.28981 5.978344       30.29133 
1 1 1 -26 10 6  o 45.42540 13.71985  2.976645       6.372878  4.531426       10.58223  2.091887       7.982792  48.96531 20.78070 41.88549 17.91924 7.079826       27.43970 
1 1 1 -26 10 7  o 79.09862 15.15318  23.30102       7.362217  29.45943       11.25447  18.69440       9.733788  88.11547 21.53785 70.08177 21.32127 18.03370       30.30636 
1 1 1 -26 10 8  o 149.4041 12.67867  80.93273       10.54404  65.23833       16.99724  90.75020       13.44329  132.4505 21.45747 166.3577 13.51190 -33.90718      25.35733 
1 1 1 -26 10 9  o 73.30291 21.86819  21.26202       10.31357  21.26202       10.31357  0.000000       0.000000  73.30291 21.86819 ?        ?        ?              ?        
1 1 1 -26 10 10 o 72.19837 21.34636  20.75761       9.860478  20.75761       9.860478  0.000000       0.000000  72.19837 21.34636 ?        ?        ?              ?        
1 1 1 -26 10 11 o 39.08928 12.59065  -1.312907      6.479747  -2.060094      9.539930  -0.6729596     8.828819  39.08387 17.93705 39.09469 17.67371 -0.1082230E-01 25.18130 
1 1 1 -26 10 12 o 59.06561 13.86607  14.10026       5.820109  15.84767       7.443851  11.35194       9.335415  63.85352 18.45308 54.27771 20.70157 9.575809       27.73213 
1 1 1 -26 10 13 o 57.87150 14.81861  14.17065       6.654831  12.27111       9.646300  15.89577       9.192776  54.74403 21.00422 60.99896 20.90902 -6.254932      29.63721 
1 1 1 -26 10 14 o 56.63115 13.15857  11.81063       5.757133  21.90242       8.696389  3.937093       7.681388  72.31763 19.61202 40.94468 17.54882 31.37295       26.31715 
1 1 1 -26 10 15 o 122.3700 11.49803  56.74152       8.403613  53.70540       11.82295  59.84171       11.94703  118.3481 16.70392 126.3919 15.80499 -8.043831      22.99606 
1 1 1 -26 10 16 o 50.67318 12.87656  10.42628       4.938303  7.558878       6.352752  14.80474       7.850165  44.20970 17.02462 57.13667 19.32317 -12.92697      25.75311 
1 1 1 -26 11 1  o 69.69673 14.22385  18.56531       6.496117  13.05250       9.225317  23.98723       9.148952  59.13361 20.90155 80.25984 19.29760 -21.12623      28.44771 
1 1 1 -26 11 2  o 44.24690 13.22825  3.162971       6.316826  -3.801806      10.42387  7.205031       7.941025  39.89861 18.46778 48.59520 18.94432 -8.696590      26.45650 
1 1 1 -26 11 3  o 58.62691 14.39153  12.33162       6.356104  17.44630       9.304863  7.857135       8.703062  67.00592 20.92731 50.24789 19.76137 16.75803       28.78305 
1 1 1 -26 11 4  o 50.99971 13.61423  8.124578       6.291884  -0.5460811     10.19591  13.45718       7.995934  42.12880 19.02388 59.87063 19.48029 -17.74184      27.22847 
1 1 1 -26 11 5  o 66.87463 15.19800  16.75176       6.700666  22.91488       11.23322  13.34752       8.348600  74.43880 22.95210 59.31046 19.92782 15.12834       30.39600 
1 1 1 -26 11 6  o 47.44535 13.25199  6.243371       5.672029  2.724071       7.685571  10.45300       8.405627  41.15496 17.59397 53.73574 19.82205 -12.58078      26.50398 
1 1 1 -26 11 7  o 60.71998 14.54554  13.34306       6.481638  21.66836       10.16140  7.631995       8.416124  72.62469 21.71545 48.81528 19.35797 23.80941       29.09109 
1 1 1 -26 11 8  o 31.94428 10.89027  -9.221392      5.686502  -3.225340      9.652975  -12.40809      7.037182  38.01579 17.65759 25.87277 12.75154 12.14302       21.78055 
1 1 1 -26 11 9  o 127.9389 23.92667  70.34642       17.63455  70.34642       17.63455  0.000000       0.000000  127.9389 23.92667 ?        ?        ?              ?        
1 1 1 -26 11 10 o 71.81245 14.88706  21.65711       6.754322  25.34584       10.41305  18.97789       8.874476  76.43081 21.74393 67.19411 20.33961 9.236702       29.77412 
1 1 1 -26 11 11 o 55.79409 20.90191  13.47178       9.417910  13.47178       9.417910  0.000000       0.000000  55.79409 20.90191 ?        ?        ?              ?        
1 1 1 -26 11 12 o 75.34295 15.93310  22.85459       7.376970  41.74085       13.75553  15.22978       8.740145  92.29600 24.50829 58.38990 20.36660 33.90610       31.86620 
1 1 1 -26 11 13 o 42.56156 19.54968  2.826047       11.36534  2.826047       11.36534  0.000000       0.000000  42.56156 19.54968 ?        ?        ?              ?        
1 1 1 -26 11 14 o 94.21400 27.57223  53.29763       16.52569  53.29763       16.52569  0.000000       0.000000  94.21400 27.57223 ?        ?        ?              ?        
1 1 1 -26 12 1  o 64.22073 15.01164  16.74432       6.380057  20.64824       11.31096  14.92265       7.726531  67.40093 23.18829 61.04054 19.07094 6.360394       30.02328 
1 1 1 -26 12 2  o 86.40369 14.45200  29.35734       7.108934  34.41555       11.98063  26.60862       8.831738  89.66316 22.40516 83.14421 18.26061 6.518951       28.90400 
1 1 1 -26 12 3  o 58.83242 13.12800  13.80392       5.383991  9.621934       7.817478  17.57739       7.425837  50.58906 19.02538 67.07578 18.09454 -16.48672      26.25600 
1 1 1 -26 12 4  o 72.79666 14.30614  21.26842       6.280915  25.42290       10.38525  18.87243       7.886797  76.75546 21.67270 68.83787 18.68038 7.917595       28.61227 
1 1 1 -26 12 5  o 49.37003 13.64534  8.201910       5.758272  13.33799       9.325300  5.036676       7.320650  56.23772 20.85172 42.50233 17.60645 13.73539       27.29068 
1 1 1 -26 12 6  o 47.33605 12.92378  8.166842       5.063398  7.342254       8.919310  8.558947       6.150552  46.88284 19.42860 47.78926 17.04775 -0.9064178     25.84756 
1 1 1 -26 12 7  o 43.59542 12.44045  6.259942       4.878011  4.338750       8.955407  7.070425       5.816637  42.83702 18.65492 44.35382 16.46369 -1.516804      24.88090 
1 1 1 -26 12 8  o 44.01661 11.97763  6.950242       4.463471  6.027249       6.644619  7.709203       6.025326  42.61021 17.09927 45.42301 16.77706 -2.812794      23.95526 
1 1 1 -26 12 9  o 44.96339 12.89850  3.917195       5.114936  16.06751       9.751519  -0.6945214     6.007721  58.11481 21.36349 31.81196 14.45980 26.30285       25.79699 
1 1 1 -26 12 10 o 37.20180 12.21588  -0.2248832     5.535777  3.493504       11.38434  -1.376372      6.335198  42.86802 19.64449 31.53557 14.52602 11.33245       24.43176 
1 1 1 -26 12 11 o 78.24608 15.56257  26.27201       7.084285  42.66555       13.28895  19.76343       8.373318  90.86123 24.07084 65.63092 19.73245 25.23031       31.12514 
1 1 1 -26 13 1  o 30.06412 14.44083  -6.155150      7.552788  -6.155150      7.552788  0.000000       0.000000  30.06412 14.44083 ?        ?        ?              ?        
1 1 1 -26 13 2  o 58.97913 14.53569  15.59504       5.952577  18.78542       11.04723  14.28979       7.066089  60.15623 22.61789 57.80203 18.26407 2.354206       29.07138 
1 1 1 -26 13 3  o 44.74889 12.92719  7.034987       5.118351  9.568036       9.393778  5.965456       6.104007  48.07575 19.93210 41.42202 16.46696 6.653725       25.85439 
1 1 1 -26 13 4  o 51.70180 13.04311  11.09818       5.110957  15.14531       7.858489  8.131393       6.728359  57.98119 19.33394 45.42241 17.51254 12.55878       26.08621 
1 1 1 -26 13 5  o 29.82674 10.01647  -3.440798      4.564200  -8.950665      8.885647  -1.465994      5.319618  30.66172 14.94697 28.99177 13.33818 1.669945       20.03295 
1 1 1 -26 13 6  o 50.58142 19.95297  11.85977       8.897820  11.85977       8.897820  0.000000       0.000000  50.58142 19.95297 ?        ?        ?              ?        
1 1 1 -25 0  1  o 43.77855 20.47617  1.648239       5.459314  1.083579       5.582746  13.99593       26.10642  26.42786 16.66407 61.12924 37.40860 -0.000000      0.000000 
1 1 1 -25 0  2  o 60.84414 19.96449  14.42687       6.442853  14.42687       6.442853  0.000000       0.000000  60.84414 19.96449 60.84414 19.96449 -0.000000      0.000000 
1 1 1 -25 0  3  o 93.57079 24.85673  35.00162       9.054308  34.84797       9.367892  37.18208       35.28979  103.2768 16.40688 83.86476 46.92805 -0.000000      0.000000 
1 1 1 -25 0  4  o 203.1604 26.37480  136.3510       30.55527  136.3510       30.55527  0.000000       0.000000  203.1604 26.37480 203.1604 26.37480 -0.000000      0.000000 
1 1 1 -25 0  5  o 250.7262 33.48544  214.7871       47.70177  214.7871       47.70177  0.000000       0.000000  250.7262 33.48544 250.7262 33.48544 -0.000000      0.000000 
1 1 1 -25 0  6  o 20.98237 14.42509  -4.024389      5.911091  -4.024389      5.911091  0.000000       0.000000  20.98237 14.42509 20.98237 14.42509 -0.000000      0.000000 
1 1 1 -25 0  7  o 44.28136 20.10136  8.771099       5.753376  8.771099       5.753376  0.000000       0.000000  44.28136 20.10136 44.28136 20.10136 -0.000000      0.000000 
1 1 1 -25 0  8  o 184.2869 24.02151  111.8448       25.23146  111.8448       25.23146  0.000000       0.000000  184.2869 24.02151 184.2869 24.02151 -0.000000      0.000000 
1 1 1 -25 0  9  o 112.7464 20.71181  42.99662       12.57516  42.99662       12.57516  0.000000       0.000000  112.7464 20.71181 112.7464 20.71181 -0.000000      0.000000 
1 1 1 -25 0  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 0  11 o 83.90597 32.11683  30.78387       15.21443  0.000000       0.000000  30.78387       15.21443  83.90597 32.11683 83.90597 32.11683 -0.000000      0.000000 
1 1 1 -25 0  12 o 36.42652 23.78397  0.8542933E-03  12.69626  0.000000       0.000000  0.8542933E-03  12.69626  36.42652 23.78397 36.42652 23.78397 -0.000000      0.000000 
1 1 1 -25 0  13 o 61.40490 32.25661  18.85809       15.67526  0.000000       0.000000  18.85809       15.67526  61.40490 32.25661 61.40490 32.25661 -0.000000      0.000000 
1 1 1 -25 0  14 o 74.05098 35.19414  27.50680       17.76513  0.000000       0.000000  27.50680       17.76513  74.05098 35.19414 74.05098 35.19414 -0.000000      0.000000 
1 1 1 -25 0  15 o 50.21124 28.51994  11.80190       13.29771  0.000000       0.000000  11.80190       13.29771  50.21124 28.51994 50.21124 28.51994 -0.000000      0.000000 
1 1 1 -25 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 0  18 o 30.63182 20.35248  -1.515539      9.946282  0.000000       0.000000  -1.515539      9.946282  30.63182 20.35248 30.63182 20.35248 -0.000000      0.000000 
1 1 1 -25 0  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 0  20 o 27.65728 19.33200  -9.349981      11.80588  0.000000       0.000000  -9.349981      11.80588  27.65728 19.33200 27.65728 19.33200 -0.000000      0.000000 
1 1 1 -25 0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 0  22 o 60.48205 24.73212  17.28846       8.813424  0.000000       0.000000  17.28846       8.813424  60.48205 24.73212 60.48205 24.73212 -0.000000      0.000000 
1 1 1 -25 0  23 o 38.47737 21.81921  7.660403       7.766259  0.000000       0.000000  7.660403       7.766259  38.47737 21.81921 38.47737 21.81921 -0.000000      0.000000 
1 1 1 -25 0  24 o 20.13741 14.32666  -8.397435      7.473402  0.000000       0.000000  -8.397435      7.473402  20.13741 14.32666 20.13741 14.32666 -0.000000      0.000000 
1 1 1 -25 0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 1  1  o 91.89494 10.85567  26.95169       5.744021  22.40427       8.254190  31.22162       7.998391  83.12013 17.17250 100.6697 13.28487 -17.54961      21.71135 
1 1 1 -25 1  2  o 89.23454 10.28459  25.15788       5.256747  31.54381       7.575873  19.22838       7.300118  101.3540 12.49814 77.11503 16.33671 24.23901       20.56919 
1 1 1 -25 1  3  o 142.5646 12.65030  64.29228       10.73057  56.92020       15.12011  71.77305       15.23115  133.8832 18.88350 151.2460 16.83847 -17.36275      25.30061 
1 1 1 -25 1  4  o 78.82740 10.37133  19.75827       4.877532  6.006764       6.544727  36.93783       7.315135  47.70636 17.50713 109.9484 11.12467 -62.24208      20.74265 
1 1 1 -25 1  5  o 117.2530 10.36474  41.77026       7.106186  31.08177       9.392319  56.08039       10.86767  99.74944 15.74404 134.7565 13.48467 -35.00703      20.72947 
1 1 1 -25 1  6  o 215.1660 24.20368  172.7627       28.24874  256.1307       40.75980  95.70779       39.18617  277.6018 24.55067 152.7302 41.71975 124.8716       48.40737 
1 1 1 -25 1  7  o 93.56315 14.54138  27.23409       8.136856  0.000000       0.000000  27.23409       8.136856  ?        ?        93.56315 14.54138 ?              ?        
1 1 1 -25 1  8  o 34.61279 14.95548  -0.2430069     5.665920  0.000000       0.000000  -0.2430069     5.665920  ?        ?        34.61279 14.95548 ?              ?        
1 1 1 -25 1  9  o 204.6802 23.68202  139.7688       28.98951  0.000000       0.000000  139.7688       28.98951  ?        ?        204.6802 23.68202 ?              ?        
1 1 1 -25 1  10 o 143.7737 16.76143  65.55838       14.41242  0.000000       0.000000  65.55838       14.41242  ?        ?        143.7737 16.76143 ?              ?        
1 1 1 -25 1  11 o 83.35587 33.75822  21.22944       26.15701  0.000000       0.000000  21.22944       26.15701  ?        ?        83.35587 33.75822 ?              ?        
1 1 1 -25 1  12 o 93.99306 30.26294  33.05469       19.33059  0.000000       0.000000  33.05469       19.33059  ?        ?        93.99306 30.26294 ?              ?        
1 1 1 -25 1  13 o 126.4851 28.54008  59.06125       21.07632  0.000000       0.000000  59.06125       21.07632  ?        ?        126.4851 28.54008 ?              ?        
1 1 1 -25 1  14 o 58.69682 24.97684  4.960082       15.35917  0.000000       0.000000  4.960082       15.35917  ?        ?        58.69682 24.97684 ?              ?        
1 1 1 -25 1  15 o 45.46615 21.53232  -13.28172      15.59935  0.000000       0.000000  -13.28172      15.59935  ?        ?        45.46615 21.53232 ?              ?        
1 1 1 -25 1  16 o 45.71117 21.02007  -5.906211      13.18989  0.000000       0.000000  -5.906211      13.18989  ?        ?        45.71117 21.02007 ?              ?        
1 1 1 -25 1  17 o 56.79021 22.45287  8.501997       11.29083  0.000000       0.000000  8.501997       11.29083  ?        ?        56.79021 22.45287 ?              ?        
1 1 1 -25 1  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 1  19 o 48.38863 21.75905  -1.056320      13.17629  0.000000       0.000000  -1.056320      13.17629  ?        ?        48.38863 21.75905 ?              ?        
1 1 1 -25 1  20 o 87.77022 24.80341  30.52527       13.59649  0.000000       0.000000  30.52527       13.59649  ?        ?        87.77022 24.80341 ?              ?        
1 1 1 -25 1  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 1  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 1  23 o 68.10552 24.14324  21.64380       12.31744  0.000000       0.000000  21.64380       12.31744  ?        ?        68.10552 24.14324 ?              ?        
1 1 1 -25 1  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 1  25 o 31.63862 15.45511  -9.738381      9.640400  0.000000       0.000000  -9.738381      9.640400  ?        ?        31.63862 15.45511 ?              ?        
1 1 1 -25 2  1  o 38.62273 10.86191  2.699195       3.693435  2.264726       5.948429  2.971788       4.711721  39.50613 16.06281 37.73933 14.62568 1.766800       21.72382 
1 1 1 -25 2  2  f 145.7193 12.72004  65.52531       10.95186  55.29688       14.28713  80.09941       17.05420  132.2245 18.06702 159.2140 17.91035 -26.98941      25.44008 
1 1 1 -25 2  3  o 58.37402 11.81905  10.89037       4.338538  12.36123       6.393638  9.635098       5.906512  61.71569 16.84929 55.03235 16.57895 6.683342       23.63811 
1 1 1 -25 2  4  o 177.2671 19.54047  115.0897       18.31345  45.65399       25.50752  188.9594       26.30936  110.2298 34.68546 244.3043 18.00664 -134.0745      39.08095 
1 1 1 -25 2  5  o 176.8271 14.86811  92.72547       14.96703  63.84756       18.55244  146.5524       25.32901  139.8985 22.17388 213.7557 19.81318 -73.85713      29.73623 
1 1 1 -25 2  6  o 85.94295 14.37432  28.18673       7.090115  13.34302       14.03922  33.26873       8.214647  68.12037 25.51991 103.7655 13.23700 -35.64515      28.74864 
1 1 1 -25 2  7  o 219.9195 27.23776  219.0249       30.99804  103.6266       52.27207  281.6184       38.49767  146.4788 49.86088 293.3602 21.94254 -146.8814      54.47552 
1 1 1 -25 2  8  f 71.04818 13.39405  17.92814       5.888341  10.65106       10.32985  21.43090       7.166722  60.49976 22.02597 81.59660 15.24658 -21.09685      26.78809 
1 1 1 -25 2  9  o 68.49766 19.66159  10.38753       10.51452  9.383332       11.71885  14.53371       23.81214  60.03012 23.12109 76.96519 31.80766 -16.93508      39.32317 
1 1 1 -25 2  10 o 86.32388 20.16146  23.86106       10.48683  21.54980       11.81226  32.46094       22.78532  79.10799 23.35644 93.53977 32.86966 -14.43179      40.32292 
1 1 1 -25 2  11 o 62.74817 18.09599  13.01165       7.165230  13.01165       7.165230  0.000000       0.000000  62.74817 18.09599 ?        ?        ?              ?        
1 1 1 -25 2  12 o 78.50349 20.46262  1.729540       5.897935  -0.6339452     6.009954  63.36473       30.69086  34.87809 15.23292 122.1289 37.98464 -87.25082      40.92523 
1 1 1 -25 2  13 o 73.93265 18.52740  15.54234       5.805820  15.58452       5.924365  14.51975       29.16842  69.11591 14.77985 78.74937 33.97961 -9.633461      37.05479 
1 1 1 -25 2  14 o 92.00941 17.34980  36.14550       7.791669  38.51343       8.090860  5.892959       28.91950  111.3001 12.15494 72.71871 32.50106 38.58140       34.69959 
1 1 1 -25 2  15 o 43.72341 15.40267  -14.63056      8.853711  -13.09092      9.403636  -26.65117      26.27547  32.80711 15.84723 54.63971 26.41656 -21.83260      30.80535 
1 1 1 -25 2  16 o 121.5393 20.04033  54.35911       12.65708  53.13406       14.37164  58.59399       26.72087  126.6396 18.97539 116.4391 35.30430 10.20045       40.08066 
1 1 1 -25 2  17 o 49.20681 14.97117  2.683022       7.757942  7.138378       8.622535  -16.25076      17.77512  51.50444 19.83405 46.90917 22.43110 4.595272       29.94234 
1 1 1 -25 2  18 o 125.5445 19.78229  64.29399       14.04649  69.93623       17.06715  52.44899       24.72878  143.1207 19.93941 107.9683 34.17273 35.15240       39.56458 
1 1 1 -25 2  19 o 79.77083 17.73780  22.14507       8.971766  16.65027       10.80779  34.32413       16.09043  67.53449 22.67373 92.00716 27.28407 -24.47266      35.47560 
1 1 1 -25 2  20 o 77.90778 16.64899  21.93573       7.845342  18.85262       9.320427  29.43006       14.53140  71.28939 20.66192 84.52618 26.11208 -13.23679      33.29799 
1 1 1 -25 2  21 o 41.36287 17.81017  2.035022       7.979292  2.035022       7.979292  0.000000       0.000000  41.36287 17.81017 ?        ?        ?              ?        
1 1 1 -25 2  22 o 80.14133 17.48993  25.36079       8.313877  21.46318       9.604337  37.01188       16.60548  73.25601 20.89704 87.02663 28.05183 -13.77062      34.97987 
1 1 1 -25 2  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 2  24 o 40.06177 12.65360  2.346355       6.060271  1.887960       7.760986  3.062574       9.701067  38.21347 16.97361 41.91007 18.77102 -3.696602      25.30721 
1 1 1 -25 2  25 o 51.07901 14.74813  11.79072       6.695753  10.68552       7.890276  14.63457       12.65685  49.34975 18.98172 52.80828 22.57705 -3.458527      29.49625 
1 1 1 -25 3  1  o 79.76437 12.02206  23.26710       5.717671  9.538661       9.237730  31.79244       7.279648  57.74956 20.85894 101.7792 11.95928 -44.02963      24.04412 
1 1 1 -25 3  2  o 70.36932 11.35487  16.72454       5.514468  2.351630       8.260251  28.28041       7.406659  44.95809 18.66942 95.78055 12.93001 -50.82246      22.70974 
1 1 1 -25 3  3  o 92.97173 11.33895  27.38012       5.967535  17.25171       8.035613  39.83498       8.910821  72.33309 18.50124 113.6104 13.11455 -41.27728      22.67790 
1 1 1 -25 3  4  o 100.8127 10.58427  29.41681       5.776604  16.39295       7.213924  52.69260       9.643929  70.74809 17.21342 130.8773 12.32093 -60.12918      21.16854 
1 1 1 -25 3  5  o 118.9935 10.76094  44.30043       7.531093  43.83868       11.70986  44.62615       9.834953  117.9819 16.59549 120.0051 13.70334 -2.023155      21.52189 
1 1 1 -25 3  6  o 108.9576 13.52636  41.62991       8.007064  28.10066       12.80318  50.32058       10.26143  90.46156 23.46540 127.4536 13.46199 -36.99207      27.05273 
1 1 1 -25 3  7  o 81.86282 18.10705  19.45140       8.491969  16.01727       9.577310  32.07919       18.36532  69.45029 21.15366 94.27534 29.39360 -24.82504      36.21410 
1 1 1 -25 3  8  o 106.3692 19.76566  29.98927       9.652159  24.96926       10.38907  61.65691       26.09349  86.09425 20.47576 126.6442 33.81521 -40.54993      39.53131 
1 1 1 -25 3  9  f 65.36749 18.65608  10.13642       7.860306  10.42250       8.259480  7.389512       25.59360  57.96694 19.81947 72.76804 31.61307 -14.80109      37.31216 
1 1 1 -25 3  10 o 71.31313 18.31857  12.82189       6.347851  12.14199       6.597431  21.30161       23.29919  60.77357 17.31385 81.85269 32.28794 -21.07912      36.63715 
1 1 1 -25 3  11 o 105.1320 17.93545  34.25191       8.090690  32.64790       8.629622  45.90397       23.25885  102.0728 14.13628 108.1912 32.96798 -6.118370      35.87091 
1 1 1 -25 3  12 o 74.18623 19.49677  10.66553       5.935461  9.389055       6.090124  34.84395       26.50541  54.00851 16.94080 94.36394 35.12130 -40.35543      38.99355 
1 1 1 -25 3  13 o 43.91901 15.27742  -6.686052      5.712260  -6.788055      5.906688  -5.212705      22.44859  27.63174 13.13343 60.20629 27.58825 -32.57455      30.55484 
1 1 1 -25 3  14 o 83.71469 16.18962  28.22519       6.826891  30.16280       7.144387  7.867107       23.15799  98.44862 12.13414 68.98076 30.01962 29.46786       32.37923 
1 1 1 -25 3  15 o 95.61491 16.58579  38.50449       7.625436  41.20703       8.119582  18.30677       22.19724  115.0812 11.79731 76.14863 31.00287 38.93256       33.17159 
1 1 1 -25 3  16 f 111.1049 17.61184  52.15562       8.928908  55.51511       9.653155  32.25399       23.49510  133.2495 12.11316 88.96040 33.07535 44.28910       35.22368 
1 1 1 -25 3  17 o 64.01032 17.16819  13.95041       8.551147  17.56689       8.923135  -26.73194      29.92800  70.72693 20.13081 57.29372 27.81613 13.43321       34.33638 
1 1 1 -25 3  18 o 115.6152 21.18952  67.46661       16.41763  76.50919       18.12900  26.24121       38.70882  148.7932 20.37251 82.43717 37.16106 66.35600       42.37904 
1 1 1 -25 3  19 o 68.63209 20.24479  5.339478       8.240756  1.506445       8.614388  46.67281       28.28807  42.73172 18.45213 94.53246 36.04059 -51.80074      40.48957 
1 1 1 -25 3  20 o 64.14354 17.98960  14.65244       8.593598  15.76075       9.064354  4.806131       27.01743  65.05090 20.70003 63.23617 29.42808 1.814732       35.97921 
1 1 1 -25 3  21 o 53.72223 15.96042  8.700358       8.303483  12.68703       8.582096  -49.72691      32.85457  58.30557 20.19038 49.13889 24.72424 9.166687       31.92083 
1 1 1 -25 3  22 o 97.36214 19.44915  45.35728       11.20110  44.02258       12.89636  49.45650       22.60084  105.1294 21.24241 89.59487 32.58584 15.53453       38.89829 
1 1 1 -25 3  23 o 54.79176 14.77721  12.85682       7.761385  18.12211       8.946097  -3.167388      15.60669  64.99099 20.55222 44.59253 21.23842 20.39846       29.55443 
1 1 1 -25 3  24 o 45.21609 21.78501  -1.023157      17.49803  0.000000       0.000000  -1.023157      17.49803  ?        ?        45.21609 21.78501 ?              ?        
1 1 1 -25 4  1  o 58.68121 13.21467  9.806160       4.934921  14.91404       8.938354  7.566462       5.918776  67.33116 20.41975 50.03127 16.77926 17.29989       26.42933 
1 1 1 -25 4  2  o 47.82097 13.03262  5.357985       5.234398  3.318738       8.560825  6.575563       6.614987  46.83762 19.18225 48.80432 17.64762 -1.966694      26.06525 
1 1 1 -25 4  3  o 200.8232 15.09745  128.4250       17.41294  120.7411       21.55776  142.8488       29.53613  194.4306 18.53928 207.2157 23.83332 -12.78519      30.19490 
1 1 1 -25 4  4  f 155.5234 11.89665  71.43745       10.69677  54.91698       13.31504  101.5044       17.96285  131.7923 16.89297 179.2545 16.75556 -47.46217      23.79330 
1 1 1 -25 4  5  o 142.2919 14.52850  61.92205       11.99091  49.39501       14.94555  84.55328       20.08823  123.4474 20.24342 161.1364 20.84499 -37.68905      29.05700 
1 1 1 -25 4  6  o 202.3080 22.84754  135.7955       27.64387  0.000000       0.000000  135.7955       27.64387  ?        ?        202.3080 22.84754 ?              ?        
1 1 1 -25 4  7  o 112.2487 16.11852  36.15170       9.272114  29.09229       10.55760  59.96082       19.38887  93.41624 19.52589 131.0812 25.65086 -37.66496      32.23705 
1 1 1 -25 4  8  o 48.14523 14.60370  2.674285       6.732238  6.024805       7.263225  -17.76001      17.93715  48.55005 18.32149 47.74042 22.74631 0.8096237      29.20739 
1 1 1 -25 4  9  o 97.63356 16.87197  24.61685       7.762101  19.71049       8.448444  51.18608       19.66013  76.75719 18.59914 118.5099 28.15537 -41.75273      33.74393 
1 1 1 -25 4  10 o 91.68566 16.62042  28.12627       6.529290  28.07554       6.899420  28.56139       20.20617  95.22634 12.11460 88.14498 30.95464 7.081360       33.24084 
1 1 1 -25 4  11 o 114.7448 18.27202  48.87812       8.823399  49.77207       9.440965  42.70795       24.80322  126.5601 12.47307 102.9295 34.34953 23.63055       36.54405 
1 1 1 -25 4  12 o 143.2532 13.59507  64.34563       11.64748  64.34563       11.64748  0.000000       0.000000  143.2532 13.59507 ?        ?        ?              ?        
1 1 1 -25 4  13 o 54.28722 17.20047  2.143378       7.818949  2.409832       8.290844  0.5765657E-03  23.51144  44.39032 18.59122 64.18414 28.94462 -19.79382      34.40094 
1 1 1 -25 4  14 o 188.0722 20.39369  132.0538       18.63643  134.0934       21.59862  126.1101       36.87063  202.7010 17.81656 173.4435 36.69033 29.25745       40.78737 
1 1 1 -25 4  15 o 102.4188 12.50898  32.86517       7.662099  32.86517       7.662099  0.000000       0.000000  102.4188 12.50898 ?        ?        ?              ?        
1 1 1 -25 4  16 o 144.5050 14.36615  49.87946       8.642270  42.87070       9.147483  108.1237       26.36984  116.4794 13.13125 172.5306 25.55613 -56.05116      28.73231 
1 1 1 -25 4  17 o 44.95872 16.72344  5.656723       6.007863  5.656723       6.007863  0.000000       0.000000  44.95872 16.72344 ?        ?        ?              ?        
1 1 1 -25 4  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 4  19 o 131.6320 21.15516  62.53671       16.65421  62.53671       16.65421  0.000000       0.000000  131.6320 21.15516 ?        ?        ?              ?        
1 1 1 -25 4  20 o 96.69579 20.29596  34.31395       10.29449  28.60700       11.33016  61.31866       24.64643  85.75282 21.98801 107.6387 34.12083 -21.88593      40.59192 
1 1 1 -25 4  21 o 66.91985 21.24200  18.00787       9.549759  18.00787       9.549759  0.000000       0.000000  66.91985 21.24200 ?        ?        ?              ?        
1 1 1 -25 4  22 o 56.41219 17.74015  1.383696       8.230352  -4.634456      8.836878  40.76480       22.60535  34.99071 16.45960 77.83368 31.43140 -42.84297      35.48029 
1 1 1 -25 4  23 o 41.01783 13.65366  -0.5959255     7.932646  3.673259       8.462976  -31.49223      22.76690  41.38881 18.07638 40.64685 20.46788 0.7419624      27.30732 
1 1 1 -25 4  24 o 63.95217 15.68896  24.85408       9.343981  29.89920       10.29895  1.371902       22.21911  80.54081 21.12078 47.36353 23.20532 33.17728       31.37793 
1 1 1 -25 5  1  o 142.4289 11.53238  69.10066       8.920474  47.79004       14.48454  82.12246       11.32249  121.4327 19.94449 163.4251 11.58449 -41.99244      23.06476 
1 1 1 -25 5  2  o 85.75493 11.75597  25.76227       5.663858  15.52908       8.877187  32.78791       7.355503  68.33519 20.26609 103.1747 11.92046 -34.83949      23.51195 
1 1 1 -25 5  3  o 123.9816 14.38298  47.99164       10.66479  47.99164       10.66479  0.000000       0.000000  123.9816 14.38298 ?        ?        ?              ?        
1 1 1 -25 5  4  o 60.46234 17.95144  11.93814       6.962292  11.93814       6.962292  0.000000       0.000000  60.46234 17.95144 ?        ?        ?              ?        
1 1 1 -25 5  5  o 89.01208 15.23497  27.55631       7.342121  28.80780       8.414735  23.56460       15.02814  95.90643 14.67055 82.11773 26.70566 13.78870       30.46994 
1 1 1 -25 5  6  o 62.94767 15.67854  12.51891       6.795455  13.90216       7.642133  7.293446       14.85343  64.76944 18.69129 61.12590 25.17742 3.643543       31.35708 
1 1 1 -25 5  7  o 77.26302 26.97305  20.32614       15.33157  0.000000       0.000000  20.32614       15.33157  ?        ?        77.26302 26.97305 ?              ?        
1 1 1 -25 5  8  o 65.66286 14.90403  8.110373       4.841464  5.551176       5.157872  27.07040       14.03906  44.13984 15.62582 87.18589 25.38413 -43.04605      29.80806 
1 1 1 -25 5  9  o 211.1086 12.98981  141.5642       16.19732  127.0794       20.98859  162.8933       25.46901  198.6286 17.66832 223.5885 19.04655 -24.95990      25.97961 
1 1 1 -25 5  10 o 134.7273 11.96490  52.24120       8.105455  47.57121       9.091596  70.33285       17.89457  123.7598 12.28328 145.6947 20.53672 -21.93496      23.92981 
1 1 1 -25 5  11 o 109.5304 11.75076  26.85158       5.674076  22.27494       6.054718  59.85562       16.25939  84.71281 11.95084 134.3481 20.23608 -49.63527      23.50152 
1 1 1 -25 5  12 o 48.76029 15.20115  0.4472344      7.645204  0.2979221      8.840101  0.8902771      15.22763  42.87633 18.60312 54.64425 24.04629 -11.76791      30.40230 
1 1 1 -25 5  13 o 50.22678 15.38330  2.235293       7.817063  2.736735       9.174788  0.9071164      14.93184  46.42211 19.50553 54.03146 23.79323 -7.609348      30.76660 
1 1 1 -25 5  14 o 103.8854 16.19963  44.12143       8.460149  48.58131       9.474553  26.57562       18.79248  124.4156 12.73321 83.35532 29.79223 41.06023       32.39925 
1 1 1 -25 5  15 o 58.31976 13.93819  12.28383       5.871886  15.28687       6.258776  -9.778126      16.96411  67.59196 15.77107 49.04757 22.98621 18.54438       27.87638 
1 1 1 -25 5  16 o 122.3410 12.70596  47.33709       9.296641  47.33709       9.296641  0.000000       0.000000  122.3410 12.70596 ?        ?        ?              ?        
1 1 1 -25 5  17 o 84.43506 16.54938  27.12756       6.438011  27.61853       6.730943  21.85236       22.06319  93.45342 12.04299 75.41669 30.83009 18.03674       33.09876 
1 1 1 -25 5  18 o 80.80331 22.31630  24.77286       11.14048  24.77286       11.14048  0.000000       0.000000  80.80331 22.31630 ?        ?        ?              ?        
1 1 1 -25 5  19 o 65.15906 17.61734  16.28159       9.115861  16.95754       10.54258  14.27884       18.14684  66.24588 22.39305 64.07224 27.20355 2.173645       35.23467 
1 1 1 -25 5  20 o 89.02364 22.00836  31.55641       11.65119  31.55641       11.65119  0.000000       0.000000  89.02364 22.00836 ?        ?        ?              ?        
1 1 1 -25 5  21 o 46.76897 15.50955  0.3351911      8.556862  -0.3738769     9.416008  3.697458       20.50402  39.95064 18.13734 53.58729 25.16389 -13.63665      31.01910 
1 1 1 -25 5  22 o 53.10625 16.82963  6.059900       8.401546  1.532200       9.241972  27.61312       20.16424  40.49257 18.21443 65.71995 28.30513 -25.22738      33.65926 
1 1 1 -25 5  23 f 48.49483 19.52916  9.624383       8.700456  9.624383       8.700456  0.000000       0.000000  48.49483 19.52916 ?        ?        ?              ?        
1 1 1 -25 6  1  o 51.19220 14.50721  4.711260       5.882236  3.512154       6.721403  8.634078       12.15711  43.11099 17.23395 59.27340 23.34154 -16.16241      29.01442 
1 1 1 -25 6  2  o 66.69792 14.85121  15.20573       7.002878  19.73040       8.759292  7.190842       11.65800  76.63510 19.16210 56.76074 22.69466 19.87436       29.70242 
1 1 1 -25 6  3  o 111.7334 13.40416  40.29831       8.582743  37.91561       10.99053  44.02257       13.74055  109.0703 16.84868 114.3965 20.85206 -5.326225      26.80833 
1 1 1 -25 6  4  o 107.0251 15.99864  36.30939       10.24036  36.30939       10.24036  0.000000       0.000000  107.0251 15.99864 ?        ?        ?              ?        
1 1 1 -25 6  5  f 144.3048 16.64003  66.38262       14.36089  66.38262       14.36089  0.000000       0.000000  144.3048 16.64003 ?        ?        ?              ?        
1 1 1 -25 6  6  o 42.83540 13.13844  0.3385128      6.112257  2.377157       7.495251  -3.708605      10.56060  42.90482 17.79762 42.76598 19.33181 0.1388397      26.27688 
1 1 1 -25 6  7  o 225.3146 16.84658  181.3089       20.71415  144.8122       34.63791  201.6276       25.84483  200.1101 28.94253 250.5192 17.24989 -50.40913      33.69315 
1 1 1 -25 6  8  o 66.35094 23.38340  14.30696       11.53799  0.000000       0.000000  14.30696       11.53799  ?        ?        66.35094 23.38340 ?              ?        
1 1 1 -25 6  9  o 47.90427 13.40139  5.571930       4.996554  6.945591       5.459348  -1.515226      12.40043  47.65961 16.11424 48.14893 21.41775 -0.4893188     26.80277 
1 1 1 -25 6  10 o 204.3543 12.03385  131.3965       14.51220  113.6483       18.76851  157.7838       22.88495  187.9044 16.70116 220.8043 17.32991 -32.89989      24.06771 
1 1 1 -25 6  11 o 51.75967 15.06544  2.931093       4.378357  1.940701       4.561189  14.54730       15.62092  34.81346 14.09768 68.70589 26.62942 -33.89243      30.13089 
1 1 1 -25 6  12 o 127.9309 12.83652  53.11079       8.133035  52.15266       9.344619  56.10369       16.51565  129.2997 12.08420 126.5622 22.65121 2.737473       25.67305 
1 1 1 -25 6  13 o 45.53903 13.65574  2.461942       4.818912  1.949874       5.222237  5.398149       12.50507  36.48706 14.96708 54.59100 22.84522 -18.10393      27.31149 
1 1 1 -25 6  14 o 123.5160 14.69524  51.80847       10.49437  42.11888       14.00470  64.21700       15.84825  108.7156 22.28794 138.3165 19.15849 -29.60087      29.39047 
1 1 1 -25 6  15 o 70.97669 17.33152  17.28128       7.293221  17.28128       7.293221  0.000000       0.000000  70.97669 17.33152 ?        ?        ?              ?        
1 1 1 -25 6  16 o 59.28216 15.46710  11.21979       6.013557  11.59931       6.487901  8.905342       16.02170  58.08963 17.34781 60.47469 25.61208 -2.385067      30.93420 
1 1 1 -25 6  17 o 58.67782 16.72271  10.48464       8.570118  10.76420       10.19140  9.809598       15.83645  57.17871 21.67246 60.17693 25.47352 -2.998219      33.44542 
1 1 1 -25 6  18 o 130.1530 12.40753  47.99901       8.198248  39.53121       9.145865  82.62699       18.49495  109.6159 13.95098 150.6901 20.52212 -41.07413      24.81507 
1 1 1 -25 6  19 o 110.5826 12.41084  39.94616       8.207938  39.94616       8.207938  0.000000       0.000000  110.5826 12.41084 ?        ?        ?              ?        
1 1 1 -25 6  20 o 77.74448 22.35964  25.61296       10.95289  25.61296       10.95289  0.000000       0.000000  77.74448 22.35964 ?        ?        ?              ?        
1 1 1 -25 6  21 o 100.6239 17.77623  46.97265       10.52393  43.40890       13.63048  52.23270       16.55968  98.51717 23.46890 102.7307 26.70559 -4.213486      35.55246 
1 1 1 -25 6  22 o 38.86867 12.93717  -3.043464      6.632577  -6.697544      7.753634  6.923637       12.80562  30.31621 14.57983 47.42113 21.37545 -17.10493      25.87434 
1 1 1 -25 6  23 o 95.66251 29.09959  59.48981       18.13228  0.000000       0.000000  59.48981       18.13228  ?        ?        95.66251 29.09959 ?              ?        
1 1 1 -25 7  1  o 87.00822 14.53322  23.37278       7.190467  17.32984       8.745770  35.97834       12.63150  71.46291 19.78712 102.5535 21.29149 -31.09062      29.06644 
1 1 1 -25 7  2  o 66.32742 13.70996  15.49534       7.061469  24.14582       8.566361  -2.845774      12.47353  85.38749 17.36606 47.26736 21.21962 38.12013       27.41993 
1 1 1 -25 7  3  o 112.6160 13.20345  39.53215       8.483718  32.47187       10.59674  52.13596       14.15834  98.68970 18.63681 126.5424 18.70811 -27.85265      26.40690 
1 1 1 -25 7  4  o 43.74453 17.96823  2.943165       7.539104  2.943165       7.539104  0.000000       0.000000  43.74453 17.96823 ?        ?        ?              ?        
1 1 1 -25 7  5  o 97.15672 17.56713  31.20612       9.831790  31.20612       9.831790  0.000000       0.000000  97.15672 17.56713 ?        ?        ?              ?        
1 1 1 -25 7  6  o 59.96383 18.09349  11.91032       7.030838  11.91032       7.030838  0.000000       0.000000  59.96383 18.09349 ?        ?        ?              ?        
1 1 1 -25 7  7  o 169.9099 13.80159  98.66761       12.51591  57.95414       17.55824  140.7245       17.84558  128.5196 23.71741 211.3001 14.12163 -82.78056      27.60319 
1 1 1 -25 7  8  o 64.47593 14.19196  13.95293       5.584949  14.42466       6.380488  12.40718       11.54989  65.84191 16.29210 63.10995 23.24251 2.731964       28.38392 
1 1 1 -25 7  9  o 69.68448 17.09007  16.88744       8.660549  11.22606       15.82200  19.30934       10.34851  65.08440 26.29137 74.28455 21.84139 -9.200157      34.18015 
1 1 1 -25 7  10 o 86.67030 12.88659  25.11415       5.831008  25.19329       6.768846  24.88642       11.48184  89.70126 12.61740 83.63935 22.47350 6.061913       25.77318 
1 1 1 -25 7  11 o 95.78523 12.40254  30.40420       6.178418  30.35793       7.265546  30.52505       11.74199  98.46971 12.33728 93.10075 21.51937 5.368958       24.80508 
1 1 1 -25 7  12 o 37.08110 14.92710  2.493092       5.080966  2.493092       5.080966  0.000000       0.000000  37.08110 14.92710 ?        ?        ?              ?        
1 1 1 -25 7  13 o 125.5880 10.18667  45.90233       7.136219  38.44623       8.442330  64.56361       13.35602  110.2810 12.80016 140.8950 15.85021 -30.61398      20.37334 
1 1 1 -25 7  14 o 97.72877 13.88821  30.64505       8.117363  30.64505       8.117363  0.000000       0.000000  97.72877 13.88821 ?        ?        ?              ?        
1 1 1 -25 7  15 o 79.01236 16.07832  23.54847       8.013598  24.41560       11.24613  22.65403       11.42179  80.65720 22.47560 77.36752 22.99775 3.289680       32.15664 
1 1 1 -25 7  16 o 146.3780 15.39825  71.16326       13.48011  71.16326       13.48011  0.000000       0.000000  146.3780 15.39825 ?        ?        ?              ?        
1 1 1 -25 7  17 o 45.35249 19.58491  2.892433       9.705616  0.000000       0.000000  2.892433       9.705616  ?        ?        45.35249 19.58491 ?              ?        
1 1 1 -25 7  18 o 90.83372 14.97183  32.27814       7.978793  33.26172       10.96125  31.16965       11.63643  93.39001 20.21172 88.27742 22.09320 5.112595       29.94366 
1 1 1 -25 7  19 o 38.88216 12.39492  -0.9123359     5.693841  -3.459934      6.931991  4.371006       9.982673  32.14006 14.94004 45.62427 19.78208 -13.48421      24.78983 
1 1 1 -25 7  20 o 56.82356 18.31260  12.93581       7.076940  12.93581       7.076940  0.000000       0.000000  56.82356 18.31260 ?        ?        ?              ?        
1 1 1 -25 7  21 o 39.86240 12.10576  1.990612       5.919008  8.774561       7.467340  -9.476513      9.708494  47.36802 18.39700 32.35679 15.74001 15.01123       24.21152 
1 1 1 -25 7  22 o 38.24594 16.82848  3.180104       7.456404  3.180104       7.456404  0.000000       0.000000  38.24594 16.82848 ?        ?        ?              ?        
1 1 1 -25 8  1  o 167.8322 12.81878  94.85916       12.32009  74.90208       18.80774  109.8591       16.30542  149.4107 21.04790 186.2537 14.63797 -36.84299      25.63755 
1 1 1 -25 8  2  o 102.3347 12.41990  34.34505       7.408773  30.57966       10.30667  38.37101       10.65731  95.32980 18.74579 109.3397 16.29759 -14.00986      24.83981 
1 1 1 -25 8  3  f 77.72163 25.10362  10.13441       8.966070  40.73327       63.77534  9.517427       9.056013  99.02890 45.78189 56.41437 20.61033 42.61453       50.20724 
1 1 1 -25 8  4  o 44.91550 12.41357  1.157348       5.243372  -4.993434      6.711820  10.78979       8.399304  31.73224 14.73396 58.09876 19.98242 -26.36652      24.82714 
1 1 1 -25 8  5  o 111.3679 15.06437  39.48003       10.03361  39.48003       10.03361  0.000000       0.000000  111.3679 15.06437 ?        ?        ?              ?        
1 1 1 -25 8  6  o 168.7132 18.81924  93.83613       18.98879  93.83613       18.98879  0.000000       0.000000  168.7132 18.81924 ?        ?        ?              ?        
1 1 1 -25 8  7  o 34.13368 15.07805  -1.094604      6.042658  -1.094604      6.042658  0.000000       0.000000  34.13368 15.07805 ?        ?        ?              ?        
1 1 1 -25 8  8  o 85.42612 17.36208  24.49110       8.567928  24.49110       8.567928  0.000000       0.000000  85.42612 17.36208 ?        ?        ?              ?        
1 1 1 -25 8  9  o 108.0091 13.41194  38.62458       8.195836  36.64108       10.30726  42.03493       13.51532  106.3640 16.20327 109.6543 21.37696 -3.290337      26.82388 
1 1 1 -25 8  10 o 63.46100 18.91070  7.468881       9.953841  18.74063       22.71445  4.789869       11.07373  75.28213 31.08525 51.63987 21.54449 23.64225       37.82139 
1 1 1 -25 8  11 o 49.70168 14.39410  2.374805       8.001339  -19.54099      14.72066  11.56469       9.532437  40.04272 19.45634 59.36063 21.21818 -19.31792      28.78820 
1 1 1 -25 8  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -25 8  13 o 99.47330 20.87330  35.63617       12.02179  35.63617       12.02179  0.000000       0.000000  99.47330 20.87330 ?        ?        ?              ?        
1 1 1 -25 8  14 o 78.38361 16.53872  24.54002       8.808295  30.57837       11.53522  16.09495       13.64169  90.68594 21.58093 66.08128 25.06753 24.60467       33.07745 
1 1 1 -25 8  15 o 49.84761 19.73110  7.101576       8.728851  7.101576       8.728851  0.000000       0.000000  49.84761 19.73110 ?        ?        ?              ?        
1 1 1 -25 8  16 o 34.45991 16.08898  -4.869260      8.181173  -4.869260      8.181173  0.000000       0.000000  34.45991 16.08898 ?        ?        ?              ?        
1 1 1 -25 8  17 o 73.06898 15.34702  18.86612       6.493256  18.86612       6.493256  0.000000       0.000000  73.06898 15.34702 ?        ?        ?              ?        
1 1 1 -25 8  18 o 62.15785 16.77019  14.52868       6.378091  14.52868       6.378091  0.000000       0.000000  62.15785 16.77019 ?        ?        ?              ?        
1 1 1 -25 8  19 o 50.84703 15.40026  9.685557       5.086533  9.685557       5.086533  0.000000       0.000000  50.84703 15.40026 ?        ?        ?              ?        
1 1 1 -25 8  20 o 76.96693 12.06263  22.18587       4.957291  20.77858       5.773479  26.13454       9.671002  77.40151 12.47216 76.53236 20.65122 0.8691559      24.12525 
1 1 1 -25 8  21 o 31.62241 13.65913  1.556001       4.723269  1.556001       4.723269  0.000000       0.000000  31.62241 13.65913 ?        ?        ?              ?        
1 1 1 -25 9  1  o 145.1395 22.99567  75.01847       13.08356  99.69345       40.00924  72.06382       13.84475  140.4183 43.31957 149.8606 15.44726 -9.442307      45.99133 
1 1 1 -25 9  2  o 136.3360 22.31723  86.77177       13.70212  55.43966       41.20192  90.66788       14.52909  103.8286 42.25177 168.8433 14.38826 -65.01470      44.63445 
1 1 1 -25 9  3  o 86.81775 26.37853  17.07637       10.11387  72.79476       64.36382  15.66576       10.24110  106.3313 47.92656 67.30424 22.05340 39.02702       52.75706 
1 1 1 -25 9  4  o 53.33035 19.90016  -5.498212      7.238444  -73.82579      68.56013  -4.727998      7.279127  73.18925 36.67006 33.47144 15.47163 39.71782       39.80031 
1 1 1 -25 9  5  o 71.49090 22.81104  11.16278       8.413189  -3.091359      66.19821  11.39679       8.481969  84.12601 40.96309 58.85578 20.08483 25.27024       45.62209 
1 1 1 -25 9  6  o 95.79622 44.49296  47.25579       61.27486  47.25579       61.27486  0.000000       0.000000  95.79622 44.49296 ?        ?        ?              ?        
1 1 1 -25 9  7  o 108.2926 44.38545  70.58924       45.87957  70.58924       45.87957  0.000000       0.000000  108.2926 44.38545 ?        ?        ?              ?        
1 1 1 -25 9  8  o 56.31087 14.42184  9.284421       6.472160  14.69135       9.494537  4.591048       8.845883  64.86591 21.23339 47.75584 19.52180 17.11008       28.84368 
1 1 1 -25 9  9  f 127.2320 19.91276  55.49430       15.15215  55.49430       15.15215  0.000000       0.000000  127.2320 19.91276 ?        ?        ?              ?        
1 1 1 -25 9  10 o 57.45500 13.76802  8.217075       6.483575  20.44464       9.802108  -1.293725      8.644860  75.03384 21.00951 39.87616 17.79983 35.15768       27.53604 
1 1 1 -25 9  11 o 59.15434 19.67142  12.19138       8.137250  0.000000       0.000000  12.19138       8.137250  ?        ?        59.15434 19.67142 ?              ?        
1 1 1 -25 9  12 o 35.75414 15.87853  -0.8351685     6.789089  -0.8351685     6.789089  0.000000       0.000000  35.75414 15.87853 ?        ?        ?              ?        
1 1 1 -25 9  13 o 57.04276 12.70605  11.54209       5.778453  0.4345468E-04  9.497022  18.32687       7.281382  42.13141 18.74211 71.95412 17.16123 -29.82271      25.41209 
1 1 1 -25 9  14 o 112.5055 11.01965  42.96571       7.413530  42.06435       10.44961  43.87914       10.51936  111.2076 15.71157 113.8035 15.45566 -2.595978      22.03930 
1 1 1 -25 9  15 o 59.98484 14.18137  14.40548       6.180002  8.497492       11.54495  16.77831       7.316534  52.78675 22.00843 67.18293 17.89062 -14.39618      28.36274 
1 1 1 -25 9  16 o 68.87073 11.78062  18.59780       5.123423  23.64878       6.624645  11.08011       8.081965  83.81348 13.21607 53.92796 19.50558 29.88552       23.56125 
1 1 1 -25 9  17 o 49.67898 12.50758  8.711891       4.518512  6.847345       5.601875  12.18400       7.644400  44.28733 16.20542 55.07063 19.05630 -10.78331      25.01516 
1 1 1 -25 9  18 o 57.46645 12.07015  11.33694       4.514271  6.403334       5.541157  21.07375       7.784428  42.63917 16.02120 72.29372 18.05756 -29.65455      24.14031 
1 1 1 -25 9  19 o 76.09670 11.82860  23.05913       5.145009  23.36349       6.603955  22.58910       8.206742  79.32688 14.45242 72.86652 18.72940 6.460358       23.65720 
1 1 1 -25 10 1  o 57.71094 13.86356  11.36846       5.710786  7.352625       10.33723  13.13247       6.851187  53.54757 21.38445 61.87431 17.64931 -8.326744      27.72712 
1 1 1 -25 10 2  o 97.01252 13.91005  32.61847       7.693702  34.21771       12.01508  31.50699       10.01662  98.02602 21.11792 95.99902 18.11054 2.026993       27.82011 
1 1 1 -25 10 3  o 119.7729 15.12682  47.22002       10.27821  73.03960       16.85469  31.93401       12.96861  146.6952 19.21137 92.85062 23.37105 53.84460       30.25364 
1 1 1 -25 10 4  o 97.65767 14.18686  31.88302       8.124675  46.13992       12.78907  22.23562       10.52038  117.1638 18.25152 78.15155 21.72442 39.01224       28.37373 
1 1 1 -25 10 5  o 42.36872 13.09878  0.2721218      6.363838  -5.158357      10.59381  3.338126       7.960120  40.50968 18.70380 44.22777 18.34339 -3.718086      26.19756 
1 1 1 -25 10 6  o 102.4294 13.80567  35.19404       8.185241  47.99259       12.86621  26.49230       10.60897  119.2707 18.03725 85.58801 20.90558 33.68272       27.61134 
1 1 1 -25 10 7  f 44.79082 13.02148  3.730921       5.680496  5.908183       7.831660  1.313875       8.251653  47.68215 18.74800 41.89949 18.07618 5.782658       26.04296 
1 1 1 -25 10 8  o 120.9169 21.67830  53.28128       15.10094  53.28128       15.10094  0.000000       0.000000  120.9169 21.67830 ?        ?        ?              ?        
1 1 1 -25 10 9  o 205.6228 18.38516  154.2576       18.54160  184.1970       39.75432  145.9342       20.96111  203.4389 32.67413 207.8067 16.86586 -4.367813      36.77031 
1 1 1 -25 10 10 o 109.7758 21.21575  44.65509       13.42470  44.65509       13.42470  0.000000       0.000000  109.7758 21.21575 ?        ?        ?              ?        
1 1 1 -25 10 11 o 42.09819 12.85585  1.952686       5.799780  2.990772       9.202415  1.268638       7.470132  44.68935 19.18228 39.50702 17.12110 5.182331       25.71171 
1 1 1 -25 10 12 o 49.92187 18.89758  8.171064       7.742397  0.000000       0.000000  8.171064       7.742397  ?        ?        49.92187 18.89758 ?              ?        
1 1 1 -25 10 13 o 64.12254 15.40602  13.40188       7.634818  29.44248       12.45020  3.734358       9.665483  83.02734 23.82740 45.21776 19.53552 37.80958       30.81204 
1 1 1 -25 10 14 o 33.69848 11.51177  -7.000451      5.516218  -3.565195      11.62034  -7.999750      6.267392  40.81258 19.09419 26.58438 12.86451 14.22820       23.02354 
1 1 1 -25 10 15 o 38.34793 17.35262  0.8434249E-01  8.534358  0.8434249E-01  8.534358  0.000000       0.000000  38.34793 17.35262 ?        ?        ?              ?        
1 1 1 -25 10 16 o 52.24590 12.03628  10.18947       4.770919  16.55633       6.853483  4.203143       6.645519  64.59579 17.36547 39.89601 16.67120 24.69978       24.07257 
1 1 1 -25 10 17 o 94.97935 10.25655  33.21070       5.567355  34.60870       7.364248  31.34589       8.505307  99.91817 12.32360 90.04052 16.39866 9.877655       20.51310 
1 1 1 -25 10 18 o 32.43607 10.54797  -2.773881      4.363814  5.058155       7.754545  -6.403576      5.279029  40.77596 17.55751 24.09618 11.69497 16.67978       21.09593 
1 1 1 -25 11 1  o 42.94891 13.30664  0.1790325      6.494438  4.309756       10.04255  -2.790275      8.514489  48.21169 20.34010 37.68614 17.16239 10.52555       26.61329 
1 1 1 -25 11 2  o 69.21759 15.26841  17.57380       7.005201  21.56147       10.61793  14.50024       9.321834  75.35569 22.11465 63.07949 21.05802 12.27620       30.53683 
1 1 1 -25 11 3  o 81.35979 15.43600  23.15676       7.616849  35.02459       12.65222  16.41058       9.539146  96.24821 22.40021 66.47137 21.24407 29.77684       30.87199 
1 1 1 -25 11 4  o 57.17566 13.49212  8.110714       6.360197  21.69840       9.728554  -2.031813      8.405210  76.26620 20.76850 38.08511 17.22843 38.18108       26.98424 
1 1 1 -25 11 5  o 43.62630 13.12704  2.804509       5.997241  1.128576       9.237169  4.025742       7.885148  42.96852 18.82252 44.28409 18.30272 -1.315571      26.25408 
1 1 1 -25 11 6  o 61.91663 14.60761  14.27029       6.459955  11.26948       9.752427  16.61629       8.622986  57.01167 21.28719 66.82159 20.00961 -9.809917      29.21521 
1 1 1 -25 11 7  o 36.13621 11.78419  -3.442519      5.702920  -2.577689      9.374453  -3.950623      7.185495  39.21047 17.91525 33.06195 15.31379 6.148521       23.56837 
1 1 1 -25 11 8  o 40.30470 12.51524  1.063489       5.624170  0.6303586      9.410172  1.304186       7.014930  42.15937 18.70997 38.45002 16.62714 3.709343       25.03048 
1 1 1 -25 11 9  o 56.81528 21.83961  11.77879       10.44100  11.77879       10.44100  0.000000       0.000000  56.81528 21.83961 ?        ?        ?              ?        
1 1 1 -25 11 10 o 41.63926 19.40968  -3.744983      11.83107  -3.744983      11.83107  0.000000       0.000000  41.63926 19.40968 ?        ?        ?              ?        
1 1 1 -25 11 11 o 42.02313 13.33821  1.313636       6.602846  0.000000       11.90349  1.897469       7.935621  44.01790 20.14052 40.02836 17.49258 3.989536       26.67641 
1 1 1 -25 11 12 o 85.38641 13.83569  31.10183       6.862729  22.82666       12.09635  35.02965       8.333771  69.82759 23.98231 100.9452 13.80414 -31.11765      27.67138 
1 1 1 -25 11 13 o 67.89044 19.05659  15.49122       7.418969  53.25605       24.68470  11.74119       7.778603  81.99938 32.93940 53.78150 19.17316 28.21788       38.11317 
1 1 1 -25 11 14 o 67.87395 14.21507  21.49701       6.590411  14.94679       11.14735  25.01674       8.171432  56.26042 22.28871 79.48746 17.64898 -23.22704      28.43014 
1 1 1 -25 11 15 o 54.91365 13.77581  13.37460       5.579028  13.63493       9.413710  13.23366       6.926506  54.04306 20.74608 55.78424 18.12987 -1.741177      27.55162 
1 1 1 -25 11 16 f 31.09793 10.06445  -0.8124909     4.028040  0.8904018      6.699028  -1.776812      5.041143  34.38084 15.48236 27.81501 12.86349 6.565832       20.12890 
1 1 1 -25 12 1  o 43.02328 12.90487  0.5370486      5.432383  10.63373       10.10472  -3.567406      6.442620  54.84902 21.37335 31.19754 14.46799 23.65148       25.80974 
1 1 1 -25 12 2  o 53.58990 14.54509  9.108499       6.454720  14.77224       10.48306  5.650097       8.191703  61.13690 22.19927 46.04290 18.79977 15.09399       29.09019 
1 1 1 -25 12 3  o 47.88367 12.59283  1.816990       5.764729  17.27460       9.140866  -8.390777      7.428166  66.11357 20.75735 29.65378 14.26359 36.45979       25.18566 
1 1 1 -25 12 4  o 65.52814 14.65022  16.63768       6.583803  22.34946       9.768239  11.88300       8.912321  74.87759 20.97581 56.17870 20.45803 18.69888       29.30043 
1 1 1 -25 12 5  o 46.07250 13.12090  6.230686       5.496555  3.296816       9.731546  7.605120       6.660753  44.65565 19.44672 47.48936 17.61978 -2.833714      26.24179 
1 1 1 -25 12 6  o 65.76135 12.99134  17.73757       5.587221  11.03333       9.554413  21.22164       6.887662  54.30286 20.88754 77.21983 15.45348 -22.91697      25.98267 
1 1 1 -25 12 7  o 65.84146 12.70526  16.68660       5.192521  14.28756       7.428741  18.97840       7.260805  60.52350 18.66557 71.15942 17.24214 -10.63592      25.41053 
1 1 1 -25 12 8  o 42.55738 18.61298  3.111737       9.001063  3.111737       9.001063  0.000000       0.000000  42.55738 18.61298 ?        ?        ?              ?        
1 1 1 -25 12 9  o 71.49039 13.57813  19.55911       5.902030  27.88354       9.589089  14.48226       7.488543  83.10252 19.61001 59.87825 18.78591 23.22426       27.15627 
1 1 1 -25 12 10 o 39.95187 18.00189  1.346301       9.072655  1.346301       9.072655  0.000000       0.000000  39.95187 18.00189 ?        ?        ?              ?        
1 1 1 -25 12 11 o 52.79058 22.24162  12.29400       11.98170  12.29400       11.98170  0.000000       0.000000  52.79058 22.24162 ?        ?        ?              ?        
1 1 1 -25 12 12 o 38.14211 12.40513  0.5456303      4.872141  6.397262       11.87793  -0.6380728     5.342244  46.00967 20.67709 30.27455 13.71154 15.73512       24.81025 
1 1 1 -25 12 13 o 43.66335 11.66607  7.587734       4.803120  -9.628103      12.33271  10.66595       5.214873  35.51419 17.37612 51.81250 15.57111 -16.29831      23.33214 
1 1 1 -25 13 1  o 43.12086 12.71597  5.339286       5.483804  0.8266925      9.986061  7.287663       6.561720  40.86129 18.59987 45.38043 17.34442 -4.519142      25.43195 
1 1 1 -25 13 2  o 69.31836 12.69958  20.41886       5.560681  13.55365       9.074937  24.54615       7.036382  56.26977 20.62055 82.36694 14.82938 -26.09718      25.39917 
1 1 1 -25 13 3  o 58.42506 13.16339  13.88912       5.120348  14.35770       8.169192  13.58591       6.571371  58.27077 19.71187 58.57934 17.45110 -0.3085670     26.32677 
1 1 1 -25 13 4  o 75.34015 11.38842  25.47438       5.663626  7.375208       9.309157  36.11053       7.136302  46.85162 19.66494 103.8287 11.49237 -56.97705      22.77684 
1 1 1 -25 13 5  o 42.78278 12.28965  5.865769       4.701770  4.745888       8.836151  6.308084       5.553199  43.03346 18.63509 42.53210 16.02732 0.5013618      24.57929 
1 1 1 -25 13 6  o 51.95547 13.04699  11.01881       4.940034  10.84085       8.928116  11.09733       5.930598  50.95602 20.02310 52.95491 16.73235 -1.998894      26.09398 
1 1 1 -25 13 7  o 38.80804 18.31990  -2.400212      11.12508  -2.400212      11.12508  0.000000       0.000000  38.80804 18.31990 ?        ?        ?              ?        
1 1 1 -25 13 8  o 79.24165 15.73848  24.69283       7.516116  50.56476       14.35488  14.92115       8.822059  101.7950 23.97467 56.68834 20.39641 45.10661       31.47695 
1 1 1 -25 13 9  o 48.38804 13.92207  9.393336       5.860518  12.86279       11.05747  8.038036       6.911034  51.62528 21.53270 45.15080 17.65329 6.474476       27.84413 
1 1 1 -24 0  1  o 124.0377 17.55735  49.60605       12.27184  49.60605       12.27184  0.000000       0.000000  124.0377 17.55735 124.0377 17.55735 -0.000000      0.000000 
1 1 1 -24 0  2  o 184.5105 23.63162  110.4749       24.90587  110.4749       24.90587  0.000000       0.000000  184.5105 23.63162 184.5105 23.63162 -0.000000      0.000000 
1 1 1 -24 0  3  o 98.60719 15.97322  31.73267       8.678615  31.73267       8.678615  0.000000       0.000000  98.60719 15.97322 98.60719 15.97322 -0.000000      0.000000 
1 1 1 -24 0  4  o 54.66408 34.15260  8.285910       22.87197  0.000000       0.000000  8.285910       22.87197  54.66408 34.15260 54.66408 34.15260 -0.000000      0.000000 
1 1 1 -24 0  5  o 54.27851 35.68147  -0.2837990E-02 29.29897  0.000000       0.000000  -0.2837990E-02 29.29897  54.27851 35.68147 54.27851 35.68147 -0.000000      0.000000 
1 1 1 -24 0  6  o 182.7756 39.80243  122.6084       38.12223  0.000000       0.000000  122.6084       38.12223  182.7756 39.80243 182.7756 39.80243 -0.000000      0.000000 
1 1 1 -24 0  7  o 203.8644 32.08659  142.1564       36.22474  0.000000       0.000000  142.1564       36.22474  203.8644 32.08659 203.8644 32.08659 -0.000000      0.000000 
1 1 1 -24 0  8  o 160.2489 30.93413  89.83059       26.46275  0.000000       0.000000  89.83059       26.46275  160.2489 30.93413 160.2489 30.93413 -0.000000      0.000000 
1 1 1 -24 0  9  o 36.21525 24.67347  -7.761520      16.44206  0.000000       0.000000  -7.761520      16.44206  36.21525 24.67347 36.21525 24.67347 -0.000000      0.000000 
1 1 1 -24 0  10 o 118.7040 20.80285  59.33146       12.89130  80.40735       16.94446  30.36820       19.86363  158.4998 18.53828 78.90824 37.24736 -0.000000      0.000000 
1 1 1 -24 0  11 o 36.37791 16.06764  2.439777       6.038562  1.049019       6.894105  7.023190       12.51545  28.79027 18.30482 43.96555 26.41231 -0.000000      0.000000 
1 1 1 -24 0  12 o 76.28323 32.55743  26.73156       15.13670  0.000000       0.000000  26.73156       15.13670  76.28323 32.55743 76.28323 32.55743 -0.000000      0.000000 
1 1 1 -24 0  13 o 88.76104 30.82981  32.78327       14.77695  0.000000       0.000000  32.78327       14.77695  88.76104 30.82981 88.76104 30.82981 -0.000000      0.000000 
1 1 1 -24 0  14 o 57.23121 29.06543  15.88080       12.44402  0.000000       0.000000  15.88080       12.44402  57.23121 29.06543 57.23121 29.06543 -0.000000      0.000000 
1 1 1 -24 0  15 o 50.13161 26.24607  12.00973       10.35160  0.000000       0.000000  12.00973       10.35160  50.13161 26.24607 50.13161 26.24607 -0.000000      0.000000 
1 1 1 -24 0  16 o 46.56964 25.41147  10.19132       10.05792  0.000000       0.000000  10.19132       10.05792  46.56964 25.41147 46.56964 25.41147 -0.000000      0.000000 
1 1 1 -24 0  17 o 91.95058 24.02281  31.45623       11.41501  0.000000       0.000000  31.45623       11.41501  91.95058 24.02281 91.95058 24.02281 -0.000000      0.000000 
1 1 1 -24 0  18 o 104.7889 21.84021  38.64464       12.06659  0.000000       0.000000  38.64464       12.06659  104.7889 21.84021 104.7889 21.84021 -0.000000      0.000000 
1 1 1 -24 0  19 o 31.12238 20.05216  0.9449087      8.620235  0.000000       0.000000  0.9449087      8.620235  31.12238 20.05216 31.12238 20.05216 -0.000000      0.000000 
1 1 1 -24 0  20 o 172.1906 26.22423  104.4138       25.14795  0.000000       0.000000  104.4138       25.14795  172.1906 26.22423 172.1906 26.22423 -0.000000      0.000000 
1 1 1 -24 0  21 o 49.05956 24.00933  11.82453       8.343040  0.000000       0.000000  11.82453       8.343040  49.05956 24.00933 49.05956 24.00933 -0.000000      0.000000 
1 1 1 -24 0  22 o 52.86968 23.44554  13.32566       7.824734  0.000000       0.000000  13.32566       7.824734  52.86968 23.44554 52.86968 23.44554 -0.000000      0.000000 
1 1 1 -24 0  23 o 69.91970 25.85638  22.12298       10.02634  0.000000       0.000000  22.12298       10.02634  69.91970 25.85638 69.91970 25.85638 -0.000000      0.000000 
1 1 1 -24 0  24 o 23.70074 16.64602  -7.463574      9.064894  0.000000       0.000000  -7.463574      9.064894  23.70074 16.64602 23.70074 16.64602 -0.000000      0.000000 
1 1 1 -24 0  25 o 45.20068 21.93254  10.82730       6.937421  0.000000       0.000000  10.82730       6.937421  45.20068 21.93254 45.20068 21.93254 -0.000000      0.000000 
1 1 1 -24 0  26 o 45.89544 21.45093  11.19858       6.571842  0.000000       0.000000  11.19858       6.571842  45.89544 21.45093 45.89544 21.45093 -0.000000      0.000000 
1 1 1 -24 1  1  o 95.96985 11.43195  29.61205       6.266477  23.72062       9.158494  34.79817       8.592805  85.47326 18.45643 106.4664 13.49510 -20.99317      22.86389 
1 1 1 -24 1  2  o 108.2522 12.63309  40.65847       7.352110  24.19751       11.34887  52.56284       9.651135  85.37420 22.06658 131.1302 12.30635 -45.75600      25.26619 
1 1 1 -24 1  3  o 129.0950 16.60822  51.87858       12.82268  0.000000       0.000000  51.87858       12.82268  ?        ?        129.0950 16.60822 ?              ?        
1 1 1 -24 1  4  o 120.4305 12.93255  44.46803       9.314664  0.000000       0.000000  44.46803       9.314664  ?        ?        120.4305 12.93255 ?              ?        
1 1 1 -24 1  5  o 131.1449 35.29824  63.54771       28.29677  0.000000       0.000000  63.54771       28.29677  ?        ?        131.1449 35.29824 ?              ?        
1 1 1 -24 1  6  o 48.03587 14.03473  4.415638       5.396918  -16.07325      17.18523  6.657420       5.684506  48.17662 22.75067 47.89513 16.44085 0.2814980      28.06946 
1 1 1 -24 1  7  f 62.53817 19.19476  6.057508       4.961411  6.115777       5.018529  3.541255       32.97845  45.66914 15.44993 79.40719 35.14334 -33.73804      38.38951 
1 1 1 -24 1  8  o 118.0243 21.15238  44.78928       10.02972  43.89191       10.52704  53.61932       33.02199  118.9304 14.80018 117.1181 39.63139 1.812248       42.30476 
1 1 1 -24 1  9  o 93.06580 16.88023  33.19421       8.507350  36.54191       9.319497  16.45926       20.83685  108.5487 14.35561 77.58294 30.55626 30.96573       33.76046 
1 1 1 -24 1  10 o 57.43486 16.31814  8.367522       6.622861  10.68575       6.843075  -25.92239      26.31819  57.85469 17.92664 57.01503 27.27200 0.8396683      32.63628 
1 1 1 -24 1  11 o 70.87979 16.02260  18.15501       6.683542  20.35199       7.000793  -4.450493      22.45644  79.48553 15.28203 62.27405 28.16656 17.21148       32.04521 
1 1 1 -24 1  12 o 38.60648 12.58827  -1.956393      5.273589  0.8329651      5.585279  -24.87609      16.01022  35.98819 15.17523 41.22477 20.08906 -5.236576      25.17653 
1 1 1 -24 1  13 o 108.1597 16.66438  45.36311       10.44867  56.30190       12.84525  23.97093       17.96329  133.3975 16.10084 82.92191 29.18167 50.47562       33.32877 
1 1 1 -24 1  14 o 139.6406 17.82342  69.57522       14.12334  80.08042       18.84646  56.11866       21.33018  156.2688 20.16561 123.0124 29.39466 33.25639       35.64685 
1 1 1 -24 1  15 o 113.4640 15.50803  44.87004       10.12893  52.39061       13.65010  35.65502       15.10981  127.2951 17.92991 99.63291 25.30839 27.66215       31.01607 
1 1 1 -24 1  16 o 134.8424 17.06879  64.96451       13.00990  72.24371       17.08503  54.91841       20.07117  148.2303 19.27225 121.4546 28.17720 26.77576       34.13758 
1 1 1 -24 1  17 o 67.91858 15.51990  16.19144       7.101118  18.14401       8.414642  11.36030       13.23600  72.87643 19.08158 62.96072 24.48189 9.915703       31.03981 
1 1 1 -24 1  18 o 109.9095 15.69995  44.05475       9.862870  51.62729       12.82787  33.10575       15.42485  125.9538 17.02931 93.86520 26.38097 32.08860       31.39989 
1 1 1 -24 1  19 o 46.55450 13.82604  -1.477779      6.503738  -7.553349      7.901632  11.28410       11.45198  32.59561 15.40318 60.51340 22.96475 -27.91780      27.65209 
1 1 1 -24 1  20 o 61.68499 19.67794  13.20801       8.187415  13.20801       8.187415  0.000000       0.000000  61.68499 19.67794 ?        ?        ?              ?        
1 1 1 -24 1  21 o 39.42063 17.16825  0.5417380      7.586025  0.5417380      7.586025  0.000000       0.000000  39.42063 17.16825 ?        ?        ?              ?        
1 1 1 -24 1  22 o 44.63146 13.42958  3.410718       6.081840  4.651594       7.350501  0.7173172      10.82937  44.23343 17.90199 45.02948 20.02331 -0.7960510     26.85916 
1 1 1 -24 1  23 o 61.68452 13.75655  14.00036       5.773001  9.992285       7.703861  19.13370       8.718472  52.90577 19.05742 70.46326 19.84402 -17.55750      27.51309 
1 1 1 -24 1  24 o 40.83971 17.22668  3.627697       7.201277  3.627697       7.201277  0.000000       0.000000  40.83971 17.22668 ?        ?        ?              ?        
1 1 1 -24 1  25 o 68.69025 18.84946  19.48534       7.977819  0.000000       0.000000  19.48534       7.977819  ?        ?        68.69025 18.84946 ?              ?        
1 1 1 -24 1  26 o 38.04189 16.89999  2.550737       7.696681  0.000000       0.000000  2.550737       7.696681  ?        ?        38.04189 16.89999 ?              ?        
1 1 1 -24 2  1  o 81.45110 11.53798  20.96030       5.394662  24.63098       8.222265  18.18585       7.148367  87.77032 16.26270 75.13188 16.37146 12.63844       23.07596 
1 1 1 -24 2  2  o 67.36507 14.90475  14.35116       5.745426  11.86897       13.81695  14.87008       6.317507  66.78334 25.25349 67.94680 15.83880 -1.163460      29.80950 
1 1 1 -24 2  3  o 145.6615 17.03468  66.27042       14.83970  0.000000       0.000000  66.27042       14.83970  ?        ?        145.6615 17.03468 ?              ?        
1 1 1 -24 2  4  o 117.8006 14.89959  42.93462       10.49707  0.000000       0.000000  42.93462       10.49707  ?        ?        117.8006 14.89959 ?              ?        
1 1 1 -24 2  5  o 113.1154 14.76752  39.59445       9.990240  0.000000       0.000000  39.59445       9.990240  ?        ?        113.1154 14.76752 ?              ?        
1 1 1 -24 2  6  o 71.14555 17.09894  15.17459       5.894717  15.72028       6.095020  7.279204       23.18403  69.98001 15.01295 72.31109 30.72632 -2.331078      34.19789 
1 1 1 -24 2  7  o 240.8612 19.41310  190.0124       26.94385  218.0875       45.56771  174.9198       33.41014  251.1035 30.34297 230.6189 24.22351 20.48459       38.82620 
1 1 1 -24 2  8  o 187.3492 16.94926  110.1001       18.25282  136.6257       31.46478  96.64625       22.40865  201.9689 26.04917 172.7296 21.69216 29.23933       33.89851 
1 1 1 -24 2  9  o 62.08489 19.20450  4.363185       8.218587  4.204302       8.585131  6.105555       28.43008  48.26147 19.41192 75.90831 33.14255 -27.64684      38.40900 
1 1 1 -24 2  10 o 89.84615 19.79378  29.81404       10.12710  32.03946       10.73990  11.96539       30.41570  98.79290 18.86529 80.89939 34.80339 17.89351       39.58756 
1 1 1 -24 2  11 o 133.4463 22.08840  77.28373       18.56661  96.66977       22.07180  30.36940       34.33571  171.8768 21.47209 95.01591 38.60751 76.86085       44.17680 
1 1 1 -24 2  12 o 124.7430 20.33576  51.25963       11.89709  48.80570       13.02065  63.66571       29.27654  123.6788 17.60318 125.8072 36.66470 -2.128380      40.67151 
1 1 1 -24 2  13 o 61.75708 17.93433  8.790895       6.250817  9.317333       6.414933  -1.104695      27.81245  54.20302 17.43159 69.31114 31.34806 -15.10812      35.86866 
1 1 1 -24 2  14 o 196.4959 29.27931  173.2272       34.12302  217.4650       45.92788  118.7190       50.98125  241.6623 31.77761 151.3295 49.18634 90.33281       58.55862 
1 1 1 -24 2  15 o 84.93609 35.16301  23.51494       29.17405  0.000000       0.000000  23.51494       29.17405  ?        ?        84.93609 35.16301 ?              ?        
1 1 1 -24 2  16 o 76.51456 27.90758  20.34873       16.59413  0.000000       0.000000  20.34873       16.59413  ?        ?        76.51456 27.90758 ?              ?        
1 1 1 -24 2  17 o 42.31870 20.56461  -22.45511      16.45827  0.000000       0.000000  -22.45511      16.45827  ?        ?        42.31870 20.56461 ?              ?        
1 1 1 -24 2  18 o 103.3639 26.15224  40.00239       16.17943  0.000000       0.000000  40.00239       16.17943  ?        ?        103.3639 26.15224 ?              ?        
1 1 1 -24 2  19 o 62.92108 24.83288  11.85263       13.78867  0.000000       0.000000  11.85263       13.78867  ?        ?        62.92108 24.83288 ?              ?        
1 1 1 -24 2  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 2  21 o 72.98718 25.85710  21.16403       14.12609  0.000000       0.000000  21.16403       14.12609  ?        ?        72.98718 25.85710 ?              ?        
1 1 1 -24 2  22 o 52.36747 22.36358  6.233598       12.39361  0.000000       0.000000  6.233598       12.39361  ?        ?        52.36747 22.36358 ?              ?        
1 1 1 -24 2  23 o 60.46053 16.12272  14.05255       7.417280  13.54122       8.630349  15.49764       14.50857  59.22112 20.25950 61.69994 25.08628 -2.478817      32.24545 
1 1 1 -24 2  24 o 80.80901 19.90672  26.33588       9.557774  26.33588       9.557774  0.000000       0.000000  80.80901 19.90672 ?        ?        ?              ?        
1 1 1 -24 2  25 o 54.79451 20.97303  13.42018       9.603215  13.42018       9.603215  0.000000       0.000000  54.79451 20.97303 ?        ?        ?              ?        
1 1 1 -24 2  26 o 47.09105 13.81930  6.648312       6.076345  1.655670       7.300845  17.90193       10.96109  36.30684 16.27116 57.87526 22.34148 -21.56842      27.63860 
1 1 1 -24 3  1  o 85.90887 15.65980  22.74570       6.842915  27.54441       15.54188  21.59175       7.621393  89.79907 26.85737 82.01868 16.11208 7.780388       31.31961 
1 1 1 -24 3  2  o 131.2277 16.45343  67.28544       10.55844  36.12222       19.71711  79.81443       12.50203  101.2289 30.24484 161.2265 12.96575 -59.99766      32.90685 
1 1 1 -24 3  3  o 67.37523 13.85676  15.88728       5.595184  7.803176       12.50626  17.91031       6.256226  59.77787 23.63163 74.97258 14.47708 -15.19471      27.71353 
1 1 1 -24 3  4  o 78.58362 13.57109  22.57070       6.268325  11.34267       12.09298  26.69579       7.329898  63.99348 23.74173 93.17376 13.15401 -29.18027      27.14217 
1 1 1 -24 3  5  o 117.5910 10.46015  43.48520       7.055762  45.31638       8.932967  40.44787       11.50474  121.5758 12.28577 113.6063 16.93278 7.969460       20.92031 
1 1 1 -24 3  6  o 52.39778 11.34027  8.467435       4.205578  3.445646       6.263736  12.58948       5.674931  42.35480 16.73047 62.44076 15.31332 -20.08596      22.68053 
1 1 1 -24 3  7  o 54.83344 15.94715  6.939462       5.538818  8.338634       5.680882  -19.99093      24.92307  51.74273 16.37917 57.92415 27.36729 -6.181423      31.89429 
1 1 1 -24 3  8  o 129.9111 17.35492  45.26368       8.312274  42.19187       8.736151  74.63416       27.01333  117.1101 12.47325 142.7122 32.39122 -25.60211      34.70985 
1 1 1 -24 3  9  o 58.70380 16.23363  8.948730       5.050830  9.749487       5.160933  -9.220057      24.58335  55.00612 15.18818 62.40147 28.69570 -7.395351      32.46727 
1 1 1 -24 3  10 o 148.1974 15.31198  54.23980       9.240679  48.67738       9.775155  100.9732       28.33384  125.4491 13.02896 170.9456 27.71413 -45.49651      30.62396 
1 1 1 -24 3  11 o 122.0873 15.73006  41.08524       7.861984  37.79129       8.400243  64.34524       22.32228  110.5345 12.70713 133.6401 28.77964 -23.10556      31.46012 
1 1 1 -24 3  12 o 56.69141 16.44561  7.222775       6.102697  8.045672       6.357996  -2.411035      21.75436  51.35875 17.38988 62.02408 27.91818 -10.66533      32.89122 
1 1 1 -24 3  13 o 127.8581 16.65564  53.64214       9.043424  52.56499       9.837621  59.51692       22.97449  130.1393 12.63966 125.5769 30.82013 4.562439       33.31128 
1 1 1 -24 3  14 o 72.53030 17.22837  12.21357       4.748633  11.44536       4.872504  26.74886       21.19447  59.31482 13.96652 85.74579 31.49926 -26.43097      34.45674 
1 1 1 -24 3  15 o 101.3662 17.87495  43.00146       8.133117  45.20610       8.541248  21.57236       26.62893  120.7303 11.82929 82.00204 33.73607 38.72826       35.74989 
1 1 1 -24 3  16 o 68.79102 19.37753  8.183770       5.046597  7.449685       5.128251  30.68675       28.39331  48.49757 15.58452 89.08445 35.48349 -40.58688      38.75506 
1 1 1 -24 3  17 o 61.71182 18.11743  9.631613       8.103219  10.95148       8.469871  -4.630708      27.84236  58.24883 20.06434 65.17482 30.17262 -6.925995      36.23486 
1 1 1 -24 3  18 o 122.8573 21.63974  41.68180       11.21611  34.79867       11.90106  96.36784       33.54521  99.92234 20.59946 145.7923 38.06279 -45.86996      43.27948 
1 1 1 -24 3  19 o 52.69975 20.11313  7.962392       8.815934  7.962392       8.815934  0.000000       0.000000  52.69975 20.11313 ?        ?        ?              ?        
1 1 1 -24 3  20 o 68.43005 20.71740  16.95881       9.206611  16.95881       9.206611  0.000000       0.000000  68.43005 20.71740 ?        ?        ?              ?        
1 1 1 -24 3  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 3  22 o 100.5152 20.81737  50.67803       13.41969  52.50174       15.31005  44.63068       27.87925  115.6858 22.93871 85.34463 34.74576 30.34119       41.63475 
1 1 1 -24 3  23 o 49.22361 15.21871  5.197016       8.103023  3.652896       9.972517  8.197278       13.90094  45.15748 19.67505 53.28974 23.22345 -8.132256      30.43742 
1 1 1 -24 3  24 o 46.02734 21.84651  -1.768959      16.23344  0.000000       0.000000  -1.768959      16.23344  ?        ?        46.02734 21.84651 ?              ?        
1 1 1 -24 3  25 o 92.39660 20.66243  37.12300       11.13158  37.12300       11.13158  0.000000       0.000000  92.39660 20.66243 ?        ?        ?              ?        
1 1 1 -24 4  1  o 57.80717 11.84503  6.952181       5.034214  20.94488       8.343641  -1.057691      6.312736  80.11742 17.86819 35.49691 15.55464 44.62050       23.69006 
1 1 1 -24 4  2  o 41.03480 11.82368  2.179489       4.698239  -3.341782      8.129560  4.948316       5.756990  37.85429 17.05017 44.21531 16.38564 -6.361015      23.64736 
1 1 1 -24 4  3  o 77.78189 12.69657  21.20164       5.771665  13.29899       9.952269  25.20639       7.084726  65.07704 21.75828 90.48675 13.09157 -25.40971      25.39315 
1 1 1 -24 4  4  o 228.3557 17.42433  176.0916       20.46539  163.3029       39.66799  180.7302       23.89034  216.6095 30.62079 240.1020 16.63720 -23.49249      34.84866 
1 1 1 -24 4  5  o 107.1009 15.22364  34.86027       7.882370  32.78119       8.804490  43.25533       17.69213  102.8369 14.31557 111.3648 26.87194 -8.527893      30.44728 
1 1 1 -24 4  6  o 98.92737 14.67096  25.19637       6.456355  22.00393       6.966591  44.62664       17.18693  84.31796 13.81510 113.5368 25.88612 -29.21882      29.34192 
1 1 1 -24 4  7  o 47.63579 13.73496  1.013512       5.063857  -1.226956      5.619648  10.68907       11.67825  33.09497 14.58393 62.17661 23.27887 -29.08164      27.46993 
1 1 1 -24 4  8  o 149.5330 15.04241  73.96984       11.01088  74.57640       12.67537  72.10456       22.22766  155.1017 13.66463 143.9643 26.80252 11.13737       30.08483 
1 1 1 -24 4  9  o 157.8226 12.79185  69.16634       10.21187  61.17342       11.43411  100.6713       22.70072  140.3875 13.61845 175.2578 21.65789 -34.87029      25.58371 
1 1 1 -24 4  10 o 94.58171 16.41911  30.38076       6.373209  30.56990       6.722966  28.70354       20.01998  99.76146 11.26813 89.40196 30.84441 10.35950       32.83822 
1 1 1 -24 4  11 o 104.0742 18.39726  38.64669       9.675850  39.34138       10.65514  35.38007       23.10543  111.5457 15.97203 96.60264 33.14711 14.94302       36.79452 
1 1 1 -24 4  12 o 150.0394 15.72954  67.19126       10.40125  62.73761       11.35328  90.45547       25.94821  141.8741 13.38048 158.2046 28.47168 -16.33049      31.45909 
1 1 1 -24 4  13 o 140.6125 13.18214  61.68577       11.08552  61.68577       11.08552  0.000000       0.000000  140.6125 13.18214 ?        ?        ?              ?        
1 1 1 -24 4  14 o 56.43879 17.23726  3.016936       5.325099  2.239261       5.484762  15.79389       22.23169  37.88383 15.41599 74.99374 30.83569 -37.10992      34.47452 
1 1 1 -24 4  15 o 175.7877 15.45151  98.50943       16.24447  98.50943       16.24447  0.000000       0.000000  175.7877 15.45151 ?        ?        ?              ?        
1 1 1 -24 4  16 o 106.1269 16.73682  33.73848       6.832184  32.03756       7.199865  49.12747       21.65648  101.4399 11.86777 110.8140 31.29922 -9.374039      33.47365 
1 1 1 -24 4  17 o 153.7310 18.40778  82.94959       12.54406  81.25658       13.88534  90.46461       29.25443  159.6242 14.54493 147.8378 33.82057 11.78638       36.81556 
1 1 1 -24 4  18 o 117.6461 19.10618  46.59081       13.44304  46.59081       13.44304  0.000000       0.000000  117.6461 19.10618 ?        ?        ?              ?        
1 1 1 -24 4  19 o 63.50541 18.80626  6.125921       8.405017  2.892371       9.002214  28.09989       23.46734  45.46190 19.22306 81.54893 32.32917 -36.08703      37.61252 
1 1 1 -24 4  20 o 117.4899 18.52242  43.77488       10.84484  34.35925       12.12531  81.42486       24.24656  96.42917 21.56556 138.5507 30.12055 -42.12151      37.04485 
1 1 1 -24 4  21 o 81.55557 21.42941  25.47246       10.58846  25.47246       10.58846  0.000000       0.000000  81.55557 21.42941 ?        ?        ?              ?        
1 1 1 -24 4  22 o 112.4367 19.77054  57.46024       13.00733  56.57053       16.42975  58.95440       21.29143  117.1141 24.25526 107.7593 31.22786 9.354759       39.54107 
1 1 1 -24 4  23 o 63.88580 16.83408  7.229861       7.648881  -1.078317      8.474244  43.75630       17.76854  37.48107 17.08941 90.29052 29.00855 -52.80945      33.66815 
1 1 1 -24 4  24 o 67.77394 16.14213  25.27630       9.087500  29.23852       10.11736  8.732439       20.67361  82.81944 20.52916 52.72845 24.91640 30.09098       32.28426 
1 1 1 -24 4  25 o 43.59611 21.52303  -7.438728      20.34133  0.000000       0.000000  -7.438728      20.34133  ?        ?        43.59611 21.52303 ?              ?        
1 1 1 -24 5  1  o 147.2952 12.89124  67.80527       11.24130  56.13580       14.99286  82.78853       16.98876  132.7248 18.88800 161.8655 17.54935 -29.14070      25.78248 
1 1 1 -24 5  2  f 94.03244 11.55945  28.07839       6.367241  29.46725       9.154221  26.77673       8.862159  97.06384 15.76949 91.00103 16.90581 6.062813       23.11889 
1 1 1 -24 5  3  o 145.7046 13.82946  67.48134       12.00331  60.82723       16.19467  75.59315       17.88078  137.7461 19.65833 153.6631 19.45676 -15.91698      27.65891 
1 1 1 -24 5  4  o 87.61938 14.61983  20.86814       6.194467  17.75249       6.830668  35.29523       14.69869  74.01220 15.90535 101.2266 24.53524 -27.21436      29.23967 
1 1 1 -24 5  5  o 154.4607 13.51603  75.77645       12.41926  66.02977       16.82626  87.44044       18.40697  143.3589 19.62531 165.5624 18.58978 -22.20354      27.03207 
1 1 1 -24 5  6  o 300.2820 15.82846  299.4151       28.02221  267.3590       41.50763  326.2610       37.98503  282.5904 24.55977 317.9737 19.97445 -35.38336      31.65693 
1 1 1 -24 5  7  o 115.6880 13.16090  39.96376       7.723802  36.63477       8.830348  50.80548       15.93568  108.6538 13.58897 122.7222 22.54280 -14.06834      26.32181 
1 1 1 -24 5  8  o 58.99373 15.07387  8.023453       5.026028  6.931778       5.391099  15.27479       13.89439  47.86256 16.01403 70.12490 25.54284 -22.26234      30.14774 
1 1 1 -24 5  9  o 66.20518 15.08452  10.63522       4.908974  9.117718       5.236279  21.64795       14.10604  53.19869 15.50657 79.21167 25.87890 -26.01298      30.16904 
1 1 1 -24 5  10 f 172.1954 10.61159  80.94597       10.08708  62.80873       11.80704  129.9528       19.40813  141.8071 13.92184 202.5836 16.01892 -60.77655      21.22318 
1 1 1 -24 5  11 o 86.85257 15.06952  28.73959       7.497286  32.74303       8.604422  16.11643       15.27880  102.2398 14.07199 71.46535 26.65222 30.77445       30.13903 
1 1 1 -24 5  12 o 47.25236 13.79498  4.074893       4.058622  4.145116       4.242047  3.315163       13.95299  39.10773 14.13360 55.39699 23.69489 -16.28925      27.58997 
1 1 1 -24 5  13 o 78.68481 16.00583  12.69193       4.755331  10.81194       4.931421  37.61526       17.95545  57.49689 14.37851 99.87273 28.60078 -42.37583      32.01166 
1 1 1 -24 5  14 o 190.5917 16.84698  117.1635       19.20314  117.1635       19.20314  0.000000       0.000000  190.5917 16.84698 ?        ?        ?              ?        
1 1 1 -24 5  15 o 127.3130 16.09753  53.47731       9.039113  51.93034       9.930864  60.94910       21.82517  128.6954 12.90261 125.9306 29.49651 2.764801       32.19505 
1 1 1 -24 5  16 o 118.6936 19.10572  54.19669       12.71672  56.96498       15.25950  47.90361       23.00732  130.4702 19.55612 106.9170 32.82792 23.55316       38.21144 
1 1 1 -24 5  17 o 48.26484 15.33203  7.522233       4.974368  7.522233       4.974368  0.000000       0.000000  48.26484 15.33203 ?        ?        ?              ?        
1 1 1 -24 5  18 o 48.38045 15.45650  0.2837085      8.330952  3.025091       9.218491  -11.93172      19.45939  46.09044 19.46873 50.67046 24.01213 -4.580021      30.91301 
1 1 1 -24 5  19 o 105.6009 20.91464  40.32575       12.74162  40.32575       12.74162  0.000000       0.000000  105.6009 20.91464 ?        ?        ?              ?        
1 1 1 -24 5  20 o 102.9711 18.34427  36.34743       10.01965  28.43487       11.43078  62.59066       20.81738  86.12408 22.08663 119.8181 29.29555 -33.69401      36.68853 
1 1 1 -24 5  21 o 44.84259 19.29094  3.336783       9.344025  3.336783       9.344025  0.000000       0.000000  44.84259 19.29094 ?        ?        ?              ?        
1 1 1 -24 5  22 o 116.7879 22.51483  55.75891       15.15570  55.75891       15.15570  0.000000       0.000000  116.7879 22.51483 ?        ?        ?              ?        
1 1 1 -24 5  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 5  24 o 40.71031 17.02751  4.901695       6.941873  4.901695       6.941873  0.000000       0.000000  40.71031 17.02751 ?        ?        ?              ?        
1 1 1 -24 6  1  o 111.5719 16.38599  39.24524       10.93387  39.24524       10.93387  0.000000       0.000000  111.5719 16.38599 ?        ?        ?              ?        
1 1 1 -24 6  2  o 135.7200 15.29644  57.69691       12.41597  57.69691       12.41597  0.000000       0.000000  135.7200 15.29644 ?        ?        ?              ?        
1 1 1 -24 6  3  o 153.4282 12.38001  74.96650       11.32973  78.16408       15.71919  71.50950       16.34442  157.2412 16.71543 149.6151 18.26618 7.626114       24.76002 
1 1 1 -24 6  4  o 103.8293 12.65069  33.37766       7.546312  27.18130       9.604248  43.37527       12.19953  90.86186 18.30675 116.7968 17.46490 -25.93492      25.30138 
1 1 1 -24 6  5  o 213.2821 16.94253  150.5490       20.42742  158.7582       35.26211  146.4025       25.06085  213.8585 27.56992 212.7058 19.70018 1.152679       33.88506 
1 1 1 -24 6  6  o 88.24023 13.91826  25.67859       6.971197  24.53774       8.777620  27.62742       11.47229  86.40411 17.58429 90.07634 21.57927 -3.672226      27.83652 
1 1 1 -24 6  7  o 206.2041 15.87630  142.9745       18.56441  135.1414       30.89054  147.4030       23.22675  198.0970 26.07361 214.3111 18.12164 -16.21411      31.75259 
1 1 1 -24 6  8  o 294.3797 16.31500  292.3238       28.41687  277.2125       42.50607  304.5356       38.21120  284.7240 24.96207 304.0355 21.01455 -19.31149      32.62999 
1 1 1 -24 6  9  o 58.42735 14.21389  9.963821       4.779058  9.980468       5.147625  9.859901       12.86142  55.35210 15.12134 61.50258 24.07247 -6.150478      28.42778 
1 1 1 -24 6  10 o 116.2314 15.81777  42.90803       10.99550  42.90803       10.99550  0.000000       0.000000  116.2314 15.81777 ?        ?        ?              ?        
1 1 1 -24 6  11 o 78.79692 12.58147  13.36691       4.570283  9.579208       4.933455  36.28907       12.13644  54.17310 14.80517 103.4207 20.34652 -49.24764      25.16295 
1 1 1 -24 6  12 o 106.9647 12.24721  34.33674       5.954482  32.51036       6.564658  42.81389       14.14299  102.6990 10.68808 111.2305 22.03954 -8.531540      24.49442 
1 1 1 -24 6  13 o 64.09906 13.91725  14.04495       4.565493  14.70743       4.804215  7.871502       14.66562  67.77279 12.30605 60.42532 24.96638 7.347466       27.83449 
1 1 1 -24 6  14 o 50.13954 13.30453  7.270159       5.037205  8.984176       5.551444  -0.7169359     11.98375  52.49210 16.12688 47.78698 21.16521 4.705120       26.60906 
1 1 1 -24 6  15 o 48.94349 14.68433  3.185023       5.490579  2.612050       5.923555  6.680154       14.63009  39.34073 16.01616 58.54624 24.61707 -19.20551      29.36865 
1 1 1 -24 6  16 o 115.1894 13.79553  37.77377       8.521440  27.30225       9.889153  67.97138       16.79348  88.82481 19.17724 141.5539 19.83683 -52.72913      27.59106 
1 1 1 -24 6  17 o 108.8316 21.35977  42.32508       13.40624  42.32508       13.40624  0.000000       0.000000  108.8316 21.35977 ?        ?        ?              ?        
1 1 1 -24 6  18 o 132.4313 13.11969  56.18106       8.899485  52.53926       10.14289  68.36288       18.55067  127.8553 13.26468 137.0073 22.63965 -9.152023      26.23938 
1 1 1 -24 6  19 o 65.50316 13.58489  13.17027       4.655337  11.54239       5.132536  20.72355       11.05578  58.05219 14.75254 72.95412 22.81577 -14.90194      27.16978 
1 1 1 -24 6  20 o 64.33693 19.19729  15.52241       7.947499  15.52241       7.947499  0.000000       0.000000  64.33693 19.19729 ?        ?        ?              ?        
1 1 1 -24 6  21 o 99.18064 19.20428  37.30417       10.97964  37.30417       10.97964  0.000000       0.000000  99.18064 19.20428 ?        ?        ?              ?        
1 1 1 -24 6  22 o 95.00919 19.30182  35.72929       10.59344  35.72929       10.59344  0.000000       0.000000  95.00919 19.30182 ?        ?        ?              ?        
1 1 1 -24 6  23 o 28.80301 13.96854  -8.182247      7.491913  -8.182247      7.491913  0.000000       0.000000  28.80301 13.96854 ?        ?        ?              ?        
1 1 1 -24 6  24 o 44.22221 13.55157  6.683273       6.005853  6.257875       6.881731  8.042617       12.30169  41.96304 17.19364 46.48140 20.95135 -4.518360      27.10315 
1 1 1 -24 7  1  o 41.53022 12.90060  0.4188559      5.060105  0.9857739      5.611447  -2.048268      11.70605  36.25203 15.24454 46.80841 20.81601 -10.55638      25.80120 
1 1 1 -24 7  2  o 129.0142 17.39478  53.16046       13.42156  53.16046       13.42156  0.000000       0.000000  129.0142 17.39478 ?        ?        ?              ?        
1 1 1 -24 7  3  o 245.4100 25.37478  206.3940       37.24267  206.3940       37.24267  0.000000       0.000000  245.4100 25.37478 ?        ?        ?              ?        
1 1 1 -24 7  4  o 140.9691 13.09147  64.09084       11.03253  61.67806       15.49638  66.57078       15.71054  138.1435 18.75657 143.7946 18.26847 -5.651108      26.18293 
1 1 1 -24 7  5  o 110.1850 12.07568  35.66419       7.439076  27.04417       9.053038  53.58580       13.05355  90.72936 17.31572 129.6406 16.83610 -38.91120      24.15136 
1 1 1 -24 7  6  o 71.35483 13.18148  17.47457       4.956583  18.31060       5.468705  13.62754       11.73103  76.96615 11.88060 65.74352 23.53416 11.22263       26.36295 
1 1 1 -24 7  7  o 51.27817 13.47620  7.328823       5.123628  8.211401       5.874249  4.522238       10.47527  51.14854 16.69961 51.40779 21.15549 -0.2592430     26.95240 
1 1 1 -24 7  8  o 68.61648 14.49703  14.62105       5.658022  13.42622       6.439013  18.66968       11.85281  63.64166 16.70558 73.59129 23.69765 -9.949635      28.99406 
1 1 1 -24 7  9  o 40.27736 12.25277  1.006730       4.118514  0.6936901      4.512209  2.569424       10.08152  32.38704 13.64734 48.16767 20.35365 -15.78062      24.50553 
1 1 1 -24 7  10 o 114.6823 12.72392  42.45020       7.589246  41.48534       8.927970  44.96342       14.40912  115.2084 12.95753 114.1562 21.90194 1.052238       25.44784 
1 1 1 -24 7  11 o 75.37111 13.49188  19.94222       5.944265  21.56586       7.290280  16.72171       10.26746  81.07642 15.60133 69.66580 22.01641 11.41062       26.98377 
1 1 1 -24 7  12 o 85.39249 15.89074  23.99569       7.816743  23.99569       7.816743  0.000000       0.000000  85.39249 15.89074 ?        ?        ?              ?        
1 1 1 -24 7  13 o 198.1028 12.05164  127.3631       14.25538  119.3254       19.53759  136.5136       20.84628  191.4191 17.06630 204.7864 17.02085 -13.36736      24.10327 
1 1 1 -24 7  14 o 52.41668 14.02433  6.653184       5.389044  4.946662       6.233519  11.70266       10.72261  44.13831 16.89664 60.69505 22.38818 -16.55674      28.04865 
1 1 1 -24 7  15 o 79.32870 13.19032  24.11500       6.269772  29.29494       7.597969  13.05997       11.09980  96.05709 13.22579 62.60033 22.82578 33.45676       26.38064 
1 1 1 -24 7  16 o 63.34068 19.80319  14.11948       8.329644  14.11948       8.329644  0.000000       0.000000  63.34068 19.80319 ?        ?        ?              ?        
1 1 1 -24 7  17 o 73.93280 13.90949  17.22025       5.555529  14.45786       6.355047  26.17341       11.44099  64.65279 16.40801 83.21281 22.46494 -18.56002      27.81899 
1 1 1 -24 7  18 o 54.17473 13.32554  6.095799       4.873519  2.073002       5.546946  19.71139       10.20488  36.70655 15.27555 71.64291 21.83891 -34.93636      26.65108 
1 1 1 -24 7  19 o 48.72517 13.13482  4.944510       4.820246  1.795133       5.552124  14.58384       9.713376  35.91722 15.13689 61.53313 21.47017 -25.61591      26.26964 
1 1 1 -24 7  20 o 92.15841 11.88098  27.85453       6.548374  27.85453       6.548374  0.000000       0.000000  92.15841 11.88098 ?        ?        ?              ?        
1 1 1 -24 7  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 7  22 o 80.83276 22.92940  30.98275       11.59685  0.000000       0.000000  30.98275       11.59685  ?        ?        80.83276 22.92940 ?              ?        
1 1 1 -24 7  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 8  1  o 190.5723 13.02897  121.9637       13.95927  102.0020       22.74049  134.0336       17.68290  174.6486 21.77151 206.4960 14.31843 -31.84743      26.05794 
1 1 1 -24 8  2  o 145.9944 11.49329  69.67764       9.688253  58.87400       14.97970  77.44644       12.70267  134.6037 18.60800 157.3851 13.49537 -22.78146      22.98658 
1 1 1 -24 8  3  o 174.5751 21.25337  101.5108       22.18995  101.5108       22.18995  0.000000       0.000000  174.5751 21.25337 ?        ?        ?              ?        
1 1 1 -24 8  4  o 141.3299 18.15815  64.74831       15.34800  64.74831       15.34800  0.000000       0.000000  141.3299 18.15815 ?        ?        ?              ?        
1 1 1 -24 8  5  o 85.21558 12.17014  24.02967       5.991946  25.34185       7.842005  22.18892       9.288146  89.60828 14.63298 80.82286 19.45059 8.785423       24.34029 
1 1 1 -24 8  6  o 82.78363 12.14828  22.44021       5.730403  21.05976       7.395674  24.51403       9.064690  80.06370 16.00479 85.50356 18.28031 -5.439857      24.29656 
1 1 1 -24 8  7  o 126.1893 14.95529  50.48784       11.28661  0.000000       0.000000  50.48784       11.28661  ?        ?        126.1893 14.95529 ?              ?        
1 1 1 -24 8  8  o 94.23465 12.24097  29.97685       6.593960  36.80151       9.047524  22.24474       9.630269  108.0494 14.00106 80.41988 20.08323 27.62953       24.48195 
1 1 1 -24 8  9  o 40.35090 11.92935  1.956287       4.630475  2.018085       5.719880  1.838773       7.887515  37.98648 15.63255 42.71531 18.02391 -4.728825      23.85871 
1 1 1 -24 8  10 f 58.94663 17.26142  11.59123       6.475195  11.59123       6.475195  0.000000       0.000000  58.94663 17.26142 ?        ?        ?              ?        
1 1 1 -24 8  11 o 61.69724 15.84828  12.70271       5.878720  12.70271       5.878720  0.000000       0.000000  61.69724 15.84828 ?        ?        ?              ?        
1 1 1 -24 8  12 o 89.91211 13.37416  30.86212       6.528559  35.90114       7.796363  19.03618       11.94365  107.0296 12.17985 72.79466 23.81435 34.23490       26.74831 
1 1 1 -24 8  13 o 75.30638 13.04209  21.49994       5.762356  24.80778       6.748714  12.59941       11.07023  88.62925 12.73203 61.98352 22.76575 26.64573       26.08418 
1 1 1 -24 8  14 o 82.80856 12.75494  23.42645       5.405239  23.50805       6.173467  23.15841       11.18842  86.37906 11.95018 79.23808 22.53769 7.140984       25.50988 
1 1 1 -24 8  15 o 54.95370 22.24189  8.086803       11.34707  0.000000       0.000000  8.086803       11.34707  ?        ?        54.95370 22.24189 ?              ?        
1 1 1 -24 8  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 8  17 o 127.2195 18.53135  57.13116       14.09961  0.000000       0.000000  57.13116       14.09961  ?        ?        127.2195 18.53135 ?              ?        
1 1 1 -24 8  18 o 37.96003 12.08584  -0.9566402     5.795551  -2.840068      8.603365  0.6080933      7.841768  36.95039 16.98592 38.96967 17.19736 -2.019283      24.17169 
1 1 1 -24 8  19 o 58.37668 14.32591  12.07363       4.964244  12.07363       4.964244  0.000000       0.000000  58.37668 14.32591 ?        ?        ?              ?        
1 1 1 -24 8  20 o 69.52644 13.30419  16.95401       5.330492  16.95401       5.330492  0.000000       0.000000  69.52644 13.30419 ?        ?        ?              ?        
1 1 1 -24 8  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 8  22 o 52.31525 19.12751  12.37574       7.801960  0.000000       0.000000  12.37574       7.801960  ?        ?        52.31525 19.12751 ?              ?        
1 1 1 -24 9  1  o 202.8911 12.70893  131.7823       14.60240  141.5859       25.30703  126.8891       17.87895  205.8865 20.55261 199.8958 14.95520 5.990707       25.41786 
1 1 1 -24 9  2  o 48.30255 12.08031  6.886990       4.346288  6.627571       5.896708  7.195567       6.431170  47.36898 16.71412 49.23613 17.44631 -1.867149      24.16062 
1 1 1 -24 9  3  o 105.1296 13.49243  37.86353       8.062784  58.38929       11.72155  19.42979       11.10816  135.8409 14.42807 74.41822 22.80381 61.42271       26.98486 
1 1 1 -24 9  4  o 151.8813 11.78036  78.90094       9.920840  53.65905       15.22470  97.52895       13.07889  126.9440 20.05349 176.8187 12.36791 -49.87462      23.56072 
1 1 1 -24 9  5  o 115.2321 14.33622  42.04023       9.879939  42.04023       9.879939  0.000000       0.000000  115.2321 14.33622 ?        ?        ?              ?        
1 1 1 -24 9  6  o 107.3967 11.00981  36.76194       7.049958  33.09020       9.654423  40.95659       10.31902  101.5246 15.90042 113.2689 15.23286 -11.74427      22.01962 
1 1 1 -24 9  7  o 107.8165 11.29575  37.09326       6.700157  22.35225       8.854451  56.84171       10.24860  80.97445 18.66629 134.6586 12.72577 -53.68410      22.59150 
1 1 1 -24 9  8  o 184.2186 14.17459  107.7483       15.61673  0.000000       0.000000  107.7483       15.61673  ?        ?        184.2186 14.17459 ?              ?        
1 1 1 -24 9  9  o 74.54109 20.90351  15.56755       8.145128  20.03214       37.54362  15.34703       8.343858  82.41807 36.91970 66.66412 19.61535 15.75394       41.80701 
1 1 1 -24 9  10 o 117.8459 20.99926  55.31604       10.83735  54.62813       33.62912  55.39577       11.44809  104.1689 39.39611 131.5228 14.55411 -27.35397      41.99852 
1 1 1 -24 9  11 o 55.47869 15.94967  8.490734       6.910492  -19.20442      24.62157  10.85896       7.199893  54.07081 25.99827 56.88657 18.48400 -2.815758      31.89935 
1 1 1 -24 9  12 o 77.76287 29.27707  23.96990       18.52200  23.96990       18.52200  0.000000       0.000000  77.76287 29.27707 ?        ?        ?              ?        
1 1 1 -24 9  13 o 65.49970 25.13851  15.05005       13.82001  15.05005       13.82001  0.000000       0.000000  65.49970 25.13851 ?        ?        ?              ?        
1 1 1 -24 9  14 o 54.08501 14.74675  6.660304       6.266301  16.37464       11.89423  2.928163       7.372401  66.13321 23.69480 42.03680 17.56198 24.09641       29.49350 
1 1 1 -24 9  15 o 121.9877 9.956629  47.91936       7.172943  39.27887       9.445307  59.69188       11.02508  108.9394 14.49722 135.0359 13.65168 -26.09652      19.91326 
1 1 1 -24 9  16 o 43.93306 12.19720  5.344622       4.440140  5.427135       5.312193  5.153345       8.088067  42.33738 15.72996 45.52873 18.64550 -3.191349      24.39439 
1 1 1 -24 9  17 o 37.04513 11.69590  -3.082809      5.532648  5.403265       8.391573  -9.608089      7.358504  45.56152 18.86010 28.52874 13.83739 17.03278       23.39180 
1 1 1 -24 9  18 o 48.75913 13.34505  8.113914       5.583810  11.16675       8.279018  5.566375       7.562882  53.51530 19.68276 44.00296 18.02639 9.512344       26.69011 
1 1 1 -24 9  19 o 84.98055 20.45099  30.43294       10.26821  30.43294       10.26821  0.000000       0.000000  84.98055 20.45099 ?        ?        ?              ?        
1 1 1 -24 9  20 o 32.56711 14.37152  0.8592257      5.476051  0.8592257      5.476051  0.000000       0.000000  32.56711 14.37152 ?        ?        ?              ?        
1 1 1 -24 10 1  o 93.74950 21.66997  21.79765       9.042912  62.82700       30.38263  17.80975       9.472192  116.1793 37.98123 71.31973 20.87526 44.85956       43.33994 
1 1 1 -24 10 2  o 107.0053 16.67612  37.22962       10.67202  0.000000       0.000000  37.22962       10.67202  ?        ?        107.0053 16.67612 ?              ?        
1 1 1 -24 10 3  o 153.3334 21.24961  71.85165       12.43413  121.9484       38.33276  65.96072       13.14488  163.3898 39.63405 143.2770 15.34030 20.11284       42.49921 
1 1 1 -24 10 4  o 80.79759 22.06905  15.04583       8.514771  48.31644       33.95050  12.81263       8.795897  99.95992 39.11485 61.63526 20.44994 38.32466       44.13809 
1 1 1 -24 10 5  o 100.4529 39.61473  50.10640       35.06454  50.10640       35.06454  0.000000       0.000000  100.4529 39.61473 ?        ?        ?              ?        
1 1 1 -24 10 6  o 60.39282 20.91439  12.14994       9.208687  12.14994       9.208687  0.000000       0.000000  60.39282 20.91439 ?        ?        ?              ?        
1 1 1 -24 10 7  o 129.1734 19.66846  56.60655       15.19462  56.60655       15.19462  0.000000       0.000000  129.1734 19.66846 ?        ?        ?              ?        
1 1 1 -24 10 8  o 112.0578 13.67339  39.95372       8.664557  59.81628       14.52399  28.97886       10.79612  133.6617 18.16907 90.45384 20.43848 43.20787       27.34678 
1 1 1 -24 10 9  o 137.4073 20.69884  65.68643       17.00991  65.68643       17.00991  0.000000       0.000000  137.4073 20.69884 ?        ?        ?              ?        
1 1 1 -24 10 10 o 142.7919 21.55691  72.46274       18.40926  72.46274       18.40926  0.000000       0.000000  142.7919 21.55691 ?        ?        ?              ?        
1 1 1 -24 10 11 o 63.11406 22.93944  14.23584       11.19768  14.23584       11.19768  0.000000       0.000000  63.11406 22.93944 ?        ?        ?              ?        
1 1 1 -24 10 12 o 83.25496 24.90181  27.99083       13.36064  27.99083       13.36064  0.000000       0.000000  83.25496 24.90181 ?        ?        ?              ?        
1 1 1 -24 10 13 o 70.84459 15.40381  18.69145       6.750371  21.51830       12.43420  17.51013       8.038017  72.65786 24.32036 69.03131 18.91111 3.626549       30.80763 
1 1 1 -24 10 14 o 58.90545 14.28948  11.44504       6.569498  20.94261       9.921035  4.028550       8.766976  72.91824 21.37012 44.89266 18.97564 28.02558       28.57896 
1 1 1 -24 10 15 f 102.8527 25.45885  46.22838       15.57634  46.22838       15.57634  0.000000       0.000000  102.8527 25.45885 ?        ?        ?              ?        
1 1 1 -24 10 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 10 17 o 80.19855 13.00895  25.41772       6.107240  25.64416       8.606362  25.18803       8.667850  80.73984 18.25196 79.65725 18.54178 1.082588       26.01791 
1 1 1 -24 10 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 10 19 o 82.65377 18.24494  28.47249       8.777484  28.47249       8.777484  0.000000       0.000000  82.65377 18.24494 ?        ?        ?              ?        
1 1 1 -24 11 1  o 46.28321 12.62287  5.462677       5.215822  -2.325096      9.615291  8.709698       6.208664  40.98729 18.49447 51.57913 17.18435 -10.59184      25.24574 
1 1 1 -24 11 2  o 56.00792 14.03182  10.38436       5.986907  6.467055       9.978588  12.58756       7.483460  51.66811 20.87668 60.34774 18.75452 -8.679626      28.06364 
1 1 1 -24 11 3  f 88.68089 13.08378  27.42102       6.796902  23.37109       10.08056  30.79704       9.203718  80.47923 20.79487 96.88255 15.88442 -16.40333      26.16757 
1 1 1 -24 11 4  o 54.62573 20.26851  9.353390       8.814067  9.353390       8.814067  0.000000       0.000000  54.62573 20.26851 ?        ?        ?              ?        
1 1 1 -24 11 5  o 99.52148 12.67465  34.07108       7.272367  31.73238       10.96259  35.90919       9.718751  94.42787 20.03239 104.6151 15.53352 -10.18723      25.34930 
1 1 1 -24 11 6  o 47.65631 12.65665  0.4351802E-01  6.068668  15.58887       9.174004  -12.05181      8.092216  65.68557 20.81668 29.62704 14.40241 36.05853       25.31331 
1 1 1 -24 11 7  f 67.71809 21.39040  16.89938       9.692794  16.89938       9.692794  0.000000       0.000000  67.71809 21.39040 ?        ?        ?              ?        
1 1 1 -24 11 8  o 43.56424 20.07711  -4.059377      12.12360  -4.059377      12.12360  0.000000       0.000000  43.56424 20.07711 ?        ?        ?              ?        
1 1 1 -24 11 9  o 47.38083 13.92128  5.119541       6.054162  2.079158       12.09714  6.135503       6.992900  48.40435 21.36038 46.35731 17.85895 2.047035       27.84256 
1 1 1 -24 11 10 o 103.9631 25.06247  43.99898       15.40070  43.99898       15.40070  0.000000       0.000000  103.9631 25.06247 ?        ?        ?              ?        
1 1 1 -24 11 11 o 57.63836 15.19703  10.95891       6.411017  16.26187       12.31190  8.986112       7.509427  63.92257 23.90805 51.35415 18.76710 12.56842       30.39406 
1 1 1 -24 11 12 o 44.71707 13.64178  3.842896       5.777379  2.717089       12.66965  4.138450       6.491590  48.11035 21.50667 41.32378 16.78856 6.786568       27.28356 
1 1 1 -24 11 13 o 71.89215 19.97178  20.13110       8.308661  47.55759       36.77276  18.65560       8.529229  75.09583 34.73382 68.68847 19.72436 6.407364       39.94357 
1 1 1 -24 11 14 o 47.48962 18.55597  7.780358       7.632197  7.780358       7.632197  0.000000       0.000000  47.48962 18.55597 ?        ?        ?              ?        
1 1 1 -24 11 15 o 48.92379 22.60362  4.822096       15.50994  4.822096       15.50994  0.000000       0.000000  48.92379 22.60362 ?        ?        ?              ?        
1 1 1 -24 11 16 o 52.15471 13.48546  10.62065       4.842325  13.16570       10.83418  9.985331       5.413083  53.63796 21.72500 50.67146 15.98295 2.966499       26.97091 
1 1 1 -24 11 17 o 40.80812 15.51402  5.979899       5.232279  0.000000       0.000000  5.979899       5.232279  ?        ?        40.80812 15.51402 ?              ?        
1 1 1 -24 12 1  o 49.22674 13.50448  6.631142       5.502628  9.890209       9.190632  4.810083       6.870063  54.62246 20.61041 43.83102 17.45551 10.79144       27.00895 
1 1 1 -24 12 2  o 67.35105 14.13398  15.87805       6.100433  22.65665       9.778043  11.55802       7.805943  77.65955 20.68314 57.04255 19.26878 20.61700       28.26797 
1 1 1 -24 12 3  o 42.91944 12.36888  -0.2984923     5.320008  11.24273       8.895366  -6.725348      6.637999  56.62786 20.46646 29.21101 13.89534 27.41685       24.73776 
1 1 1 -24 12 4  o 85.88257 13.01880  24.07358       6.723597  42.49992       11.07073  13.30500       8.463222  111.5393 16.59595 60.22587 20.06318 51.31339       26.03760 
1 1 1 -24 12 5  o 49.56776 12.55712  8.159380       5.203135  -0.5680206     9.549635  11.84408       6.205049  41.41341 18.58092 57.72213 16.89598 -16.30872      25.11424 
1 1 1 -24 12 6  o 43.22104 12.58142  1.491020       5.119240  10.38019       9.116425  -2.602907      6.186770  54.70894 20.55105 31.73313 14.51973 22.97581       25.16283 
1 1 1 -24 12 7  o 51.63404 13.97355  8.552165       5.481511  9.143902       11.16713  8.364332       6.291636  53.86435 21.96677 49.40372 17.27720 4.460625       27.94710 
1 1 1 -24 12 8  f 68.85645 14.55871  17.44155       5.926700  21.76025       11.55045  15.89814       6.904998  71.88109 23.41438 65.83180 17.30867 6.049286       29.11741 
1 1 1 -24 12 9  o 91.74695 23.90239  35.84138       13.24678  35.84138       13.24678  0.000000       0.000000  91.74695 23.90239 ?        ?        ?              ?        
1 1 1 -24 12 10 o 54.28730 14.57771  9.518414       5.665682  16.66267       11.92776  7.436839       6.438377  61.94980 23.45447 46.62480 17.31837 15.32500       29.15541 
1 1 1 -24 12 11 o 80.15585 15.94776  23.18970       7.509477  44.77131       14.49769  15.27613       8.778966  99.70846 24.48978 60.60324 20.43464 39.10521       31.89552 
1 1 1 -24 12 12 o 41.11034 12.33551  2.452619       4.666385  9.701442       9.280178  -0.4136584E-03 5.398514  50.40374 20.21454 31.81693 14.14326 18.58681       24.67103 
1 1 1 -24 12 13 o 41.67147 14.75860  1.602945       4.144570  -18.23164      44.61409  1.775609       4.162570  51.92750 26.41822 31.41545 13.16599 20.51205       29.51721 
1 1 1 -24 12 14 o 54.59666 26.44340  17.35984       26.62805  17.35984       26.62805  0.000000       0.000000  54.59666 26.44340 ?        ?        ?              ?        
1 1 1 -24 12 15 o 50.93605 16.06858  9.132706       6.101240  29.66630       26.12747  7.948413       6.274721  57.10255 27.27472 44.76954 16.99669 12.33301       32.13717 
1 1 1 -24 13 1  o 46.03758 12.57724  6.820975       4.841103  6.535803       7.868258  6.994690       6.141066  46.37363 18.60803 45.70153 16.92598 0.6721077      25.15448 
1 1 1 -24 13 2  o 40.84822 11.28451  3.926643       4.393631  -1.598983      6.607784  8.305618       5.882356  33.35472 15.16248 48.34172 16.71705 -14.98700      22.56902 
1 1 1 -24 13 3  o 106.2718 11.42455  39.18540       7.063296  44.09695       11.60196  36.29291       8.903440  109.8117 17.66592 102.7318 14.49127 7.079880       22.84911 
1 1 1 -24 13 4  o 48.63590 13.01902  8.365686       5.122624  5.622639       9.526235  9.481536       6.075855  46.48679 19.72203 50.78501 17.00061 -4.298222      26.03803 
1 1 1 -24 13 5  o 72.79893 14.46611  18.28386       6.269795  33.93061       11.74748  12.05160       7.414042  89.99007 22.00970 55.60779 18.77888 34.38228       28.93221 
1 1 1 -24 13 6  o 65.39931 14.14267  17.38608       5.718139  17.90766       11.19686  17.20206       6.650823  63.04554 22.93492 67.75309 16.55447 -4.707554      28.28535 
1 1 1 -24 13 7  o 36.06295 16.81694  -3.088645      8.895215  -3.088645      8.895215  0.000000       0.000000  36.06295 16.81694 ?        ?        ?              ?        
1 1 1 -24 13 8  o 37.78228 11.61254  0.9574117      4.370951  7.117741       8.460700  -1.285316      5.104963  46.22639 19.01673 29.33818 13.33299 16.88820       23.22508 
1 1 1 -24 13 9  o 74.40102 24.15721  27.80146       12.29864  27.80146       12.29864  0.000000       0.000000  74.40102 24.15721 ?        ?        ?              ?        
1 1 1 -24 13 10 o 42.25130 19.42587  1.953642       11.25877  1.953642       11.25877  0.000000       0.000000  42.25130 19.42587 ?        ?        ?              ?        
1 1 1 -24 13 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 13 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -24 14 1  o 38.76030 11.41075  3.962206       4.542120  -3.488533      9.127761  6.414383       5.236492  35.24353 16.62403 42.27708 15.63530 -7.033554      22.82151 
1 1 1 -24 14 2  o 63.38194 14.09558  16.30406       5.693164  23.85342       10.01056  12.69501       6.921493  71.61414 21.58548 55.14974 18.13307 16.46440       28.19115 
1 1 1 -24 14 3  o 60.59021 13.28786  15.24105       5.138269  17.67840       8.747064  13.95685       6.349213  62.40401 20.37816 58.77642 17.05872 3.627594       26.57573 
1 1 1 -24 14 4  o 45.73220 12.95092  6.404480       5.538599  13.76482       8.695964  1.380718       7.184279  55.09876 20.18631 36.36565 16.23018 18.73311       25.90185 
1 1 1 -24 14 5  o 73.02858 14.12897  19.58172       6.468592  41.57108       11.84748  10.24256       7.720997  96.72850 21.07563 49.32866 18.82363 47.39985       28.25794 
1 1 1 -24 14 6  o 41.67403 18.97436  3.191940       10.40011  3.191940       10.40011  0.000000       0.000000  41.67403 18.97436 ?        ?        ?              ?        
1 1 1 -24 14 7  o 50.27960 12.80977  11.02318       4.975515  9.319294       8.207019  12.01337       6.256360  47.12609 18.97104 53.43312 17.21803 -6.307030      25.61954 
1 1 1 -23 0  1  o 59.15432 36.87492  9.693864       26.51413  0.000000       0.000000  9.693864       26.51413  59.15432 36.87492 59.15432 36.87492 -0.000000      0.000000 
1 1 1 -23 0  2  o 84.46543 46.18349  35.28566       33.29669  0.000000       0.000000  35.28566       33.29669  84.46543 46.18349 84.46543 46.18349 -0.000000      0.000000 
1 1 1 -23 0  3  o 72.12421 43.12111  21.55795       33.03663  0.000000       0.000000  21.55795       33.03663  72.12421 43.12111 72.12421 43.12111 -0.000000      0.000000 
1 1 1 -23 0  4  o 120.0900 47.94206  65.43892       33.35000  0.000000       0.000000  65.43892       33.35000  120.0900 47.94206 120.0900 47.94206 -0.000000      0.000000 
1 1 1 -23 0  5  o 41.91945 20.33781  -0.6817393     5.298563  -1.155728      5.400712  11.49414       27.37267  22.92588 15.15380 60.91302 37.74743 -0.000000      0.000000 
1 1 1 -23 0  6  o 36.55551 17.48183  -0.5507720     5.270979  -0.9935637     5.467487  5.279112       19.83892  23.27762 15.34024 49.83340 31.41870 -0.000000      0.000000 
1 1 1 -23 0  7  o 118.2126 19.74864  50.94681       10.63657  52.18552       12.44147  47.58230       20.50439  127.6144 17.17635 108.8107 35.56696 -0.000000      0.000000 
1 1 1 -23 0  8  o 112.0186 20.40593  50.67929       10.81410  56.42804       12.88986  37.01599       19.87191  132.9839 16.95997 91.05327 37.12098 -0.000000      0.000000 
1 1 1 -23 0  9  o 219.9003 27.35633  173.5664       31.16656  208.6820       43.47270  136.4310       44.70549  251.0548 30.09812 188.7458 45.69003 -0.000000      0.000000 
1 1 1 -23 0  10 o 77.19730 17.08726  26.76854       7.522501  32.15152       9.010354  14.38516       13.66627  98.85201 16.66289 55.54259 29.83699 -0.000000      0.000000 
1 1 1 -23 0  11 f 95.77010 18.70696  36.82557       8.758695  40.16780       10.47362  29.05168       15.97340  111.0683 16.93581 80.47186 33.36135 -0.000000      0.000000 
1 1 1 -23 0  12 o 42.95282 26.21721  5.925011       12.74764  0.000000       0.000000  5.925011       12.74764  42.95282 26.21721 42.95282 26.21721 -0.000000      0.000000 
1 1 1 -23 0  13 o 41.00654 25.21209  5.047799       11.98341  0.000000       0.000000  5.047799       11.98341  41.00654 25.21209 41.00654 25.21209 -0.000000      0.000000 
1 1 1 -23 0  14 o 63.20737 26.82248  17.86891       10.28349  0.000000       0.000000  17.86891       10.28349  63.20737 26.82248 63.20737 26.82248 -0.000000      0.000000 
1 1 1 -23 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 0  17 o 44.41685 23.42389  9.251997       8.290135  0.000000       0.000000  9.251997       8.290135  44.41685 23.42389 44.41685 23.42389 -0.000000      0.000000 
1 1 1 -23 0  18 o 167.7199 23.41797  94.57395       22.17912  0.000000       0.000000  94.57395       22.17912  167.7199 23.41797 167.7199 23.41797 -0.000000      0.000000 
1 1 1 -23 0  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 0  20 o 66.56905 22.71885  18.06570       8.116852  0.000000       0.000000  18.06570       8.116852  66.56905 22.71885 66.56905 22.71885 -0.000000      0.000000 
1 1 1 -23 0  21 o 40.27988 21.55780  7.684695       7.109364  0.000000       0.000000  7.684695       7.109364  40.27988 21.55780 40.27988 21.55780 -0.000000      0.000000 
1 1 1 -23 0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 0  24 o 44.25027 21.70421  9.783889       6.824233  0.000000       0.000000  9.783889       6.824233  44.25027 21.70421 44.25027 21.70421 -0.000000      0.000000 
1 1 1 -23 0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 0  26 o 22.58592 15.76487  -5.294075      7.774242  0.000000       0.000000  -5.294075      7.774242  22.58592 15.76487 22.58592 15.76487 -0.000000      0.000000 
1 1 1 -23 0  27 o 30.67278 18.29960  4.588376       5.924122  0.000000       0.000000  4.588376       5.924122  30.67278 18.29960 30.67278 18.29960 -0.000000      0.000000 
1 1 1 -23 1  1  o 73.25154 21.88230  6.350101       16.46721  7.846630       22.54498  4.638587       24.11001  73.58791 30.72438 72.91518 31.16652 0.6727371      43.76459 
1 1 1 -23 1  2  f 67.14293 21.56567  -9.306869      18.53815  -5.807733      28.88471  -11.75768      24.17368  71.87337 32.27659 62.41248 28.61003 9.460892       43.13134 
1 1 1 -23 1  3  o 101.8259 23.31059  34.14033       16.10990  27.32580       21.01144  43.86029       25.09402  91.80727 31.60325 111.8445 34.27491 -20.03722      46.62118 
1 1 1 -23 1  4  o 167.5253 22.02040  100.5898       20.00015  112.1200       24.80981  79.18967       33.79966  187.9429 22.07248 147.1076 38.11034 40.83533       44.04081 
1 1 1 -23 1  5  o 45.20429 15.89075  -2.780390      5.311484  -1.489547      5.384179  -49.61801      32.43249  32.18588 14.22446 58.22270 28.42056 -26.03682      31.78150 
1 1 1 -23 1  6  o 321.7473 37.83406  431.6353       63.33779  448.1352       76.84730  396.6838       111.8461  357.1034 35.98225 286.3911 66.56532 70.71237       75.66812 
1 1 1 -23 1  7  o 156.3541 11.24217  75.62670       10.37831  75.16047       13.62639  76.27076       16.01570  156.2079 14.58584 156.5003 17.11136 -0.2923431     22.48434 
1 1 1 -23 1  8  o 93.04189 8.988145  25.95262       4.948432  22.44259       6.466842  30.91133       7.686386  85.62469 12.62836 100.4591 12.79342 -14.83440      17.97629 
1 1 1 -23 1  9  o 263.9056 20.29966  236.8578       31.56796  273.8857       44.19051  198.2706       45.11142  288.2002 25.63825 239.6109 31.47991 48.58929       40.59932 
1 1 1 -23 1  10 o 81.42819 9.987577  19.65009       4.642695  27.24520       7.626709  15.17861       5.851878  94.03676 13.56105 68.81962 14.66645 25.21714       19.97515 
1 1 1 -23 1  11 f 135.6015 18.93010  78.52812       13.62394  97.28381       16.06989  30.59619       25.68970  176.8356 15.19487 94.36738 34.67724 82.46822       37.86021 
1 1 1 -23 1  12 o 160.6232 21.48770  114.2810       18.55987  146.9309       22.37101  42.18270       33.24357  215.7186 17.34011 105.5279 39.32183 110.1907       42.97541 
1 1 1 -23 1  13 o 49.67799 14.99816  2.060092       7.456376  2.976368       8.962030  -0.6607394E-03 13.44021  47.14215 19.50056 52.21384 22.79271 -5.071682      29.99632 
1 1 1 -23 1  14 o 216.3221 27.30585  186.7438       33.61042  235.7926       47.41543  137.2082       47.65007  255.9672 30.97341 176.6769 44.97872 79.29036       54.61170 
1 1 1 -23 1  15 o 48.33185 14.65399  0.3937804      6.750295  -1.821453      7.859408  6.623202       13.17965  38.47428 17.08558 58.18942 23.81262 -19.71514      29.30798 
1 1 1 -23 1  16 o 194.2978 25.61477  130.9140       29.76491  130.9140       29.76491  0.000000       0.000000  194.2978 25.61477 ?        ?        ?              ?        
1 1 1 -23 1  17 o 98.42851 17.71818  32.05777       10.04649  32.05777       10.04649  0.000000       0.000000  98.42851 17.71818 ?        ?        ?              ?        
1 1 1 -23 1  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 1  19 o 198.6767 19.13739  143.3889       22.63319  127.5837       31.41572  160.4451       32.63543  185.6648 28.29249 211.6886 25.77778 -26.02377      38.27478 
1 1 1 -23 1  20 o 91.79956 15.18832  29.52027       8.183169  25.35789       10.99527  34.68849       12.25195  84.32521 21.68148 99.27390 21.27566 -14.94869      30.37664 
1 1 1 -23 1  21 o 87.54432 18.15047  26.35786       9.191104  26.35786       9.191104  0.000000       0.000000  87.54432 18.15047 ?        ?        ?              ?        
1 1 1 -23 1  22 o 78.28461 14.31998  22.40864       6.762297  20.50812       10.14972  23.92568       9.068092  74.37682 21.56293 82.19240 18.84908 -7.815582      28.63997 
1 1 1 -23 1  23 o 31.90732 15.25620  -8.615811      8.218888  0.000000       0.000000  -8.615811      8.218888  ?        ?        31.90732 15.25620 ?              ?        
1 1 1 -23 1  24 o 56.45211 12.96500  11.46965       5.333169  6.310133       7.595224  16.48766       7.490348  46.42809 18.39651 66.47612 18.27385 -20.04803      25.93001 
1 1 1 -23 1  25 o 33.19956 10.79599  -2.439044      4.936614  -0.8494931     7.049098  -3.968987      6.915665  34.91739 15.78811 31.48174 14.72921 3.435646       21.59199 
1 1 1 -23 1  26 o 34.81443 10.93663  0.4274480      4.684921  -3.205155      7.209626  3.082443       6.163618  32.15887 15.04379 37.47000 15.87841 -5.311134      21.87325 
1 1 1 -23 1  27 o 38.73327 11.47575  3.387039       4.636469  -0.6013518     6.257057  8.243629       6.904575  32.04478 14.63937 45.42175 17.67655 -13.37697      22.95151 
1 1 1 -23 2  1  o 88.00413 11.67013  23.55554       6.142214  0.000000       0.000000  23.55554       6.142214  ?        ?        88.00413 11.67013 ?              ?        
1 1 1 -23 2  2  o 58.27946 14.90991  10.10110       5.526894  -9.107074      18.70948  11.93756       5.785072  55.46529 25.32934 61.09363 15.73679 -5.628338      29.81982 
1 1 1 -23 2  3  o 113.8285 17.42276  38.50492       8.336494  37.02135       8.932699  48.51893       23.20772  109.9728 13.58161 117.6842 32.08971 -7.711456      34.84551 
1 1 1 -23 2  4  o 175.8426 24.11034  125.8116       21.73473  147.9185       25.70442  70.35650       40.71131  216.8901 19.81626 134.7950 43.96077 82.09514       48.22068 
1 1 1 -23 2  5  o 185.8076 15.86283  90.60920       15.58391  70.87437       17.68855  159.0515       32.94108  150.0612 19.70959 221.5541 24.86061 -71.49292      31.72567 
1 1 1 -23 2  6  o 119.7683 17.94635  53.03812       9.041717  55.39973       9.754745  38.63260       24.09214  134.7343 12.10574 104.8022 33.78959 29.93208       35.89270 
1 1 1 -23 2  7  o 295.0381 31.15915  331.7081       48.93140  331.2810       59.44638  332.6057       86.16654  310.3770 32.02503 279.6993 53.45996 30.67770       62.31830 
1 1 1 -23 2  8  o 196.0620 22.95395  134.5222       23.11519  135.0068       27.25562  133.2806       43.62560  204.8591 22.24613 187.2648 40.15775 17.59425       45.90790 
1 1 1 -23 2  9  o 167.3407 17.17992  91.72678       13.41306  91.24765       15.10618  93.51194       29.15876  171.7206 14.70909 162.9608 31.05224 8.759781       34.35984 
1 1 1 -23 2  10 o 83.62624 18.50981  22.67201       6.909938  23.40535       7.105697  9.910117       29.64238  87.10668 13.63983 80.14578 34.41522 6.960899       37.01962 
1 1 1 -23 2  11 o 86.28246 17.90581  26.74373       6.635423  27.82689       6.809958  6.421297       29.49753  95.25146 11.95436 77.31345 33.75745 17.93800       35.81162 
1 1 1 -23 2  12 o 118.5461 18.74815  37.09063       7.474643  34.98615       7.747731  65.37468       28.40354  106.6751 12.14410 130.4170 35.47525 -23.74194      37.49630 
1 1 1 -23 2  13 o 95.68901 17.58837  34.20744       6.719246  35.17788       6.972104  21.55170       25.17810  107.1797 10.87690 84.19834 33.45289 22.98135       35.17673 
1 1 1 -23 2  14 o 99.72758 17.76308  42.46166       7.750203  44.87469       8.054329  12.30704       28.47247  120.8829 11.14084 78.57223 33.73410 42.31070       35.52616 
1 1 1 -23 2  15 o 59.76097 15.49782  10.85924       6.985487  13.30003       7.856663  1.647895       15.26277  63.42171 19.12430 56.10023 24.39244 7.321480       30.99564 
1 1 1 -23 2  16 o 181.1479 21.43695  122.2535       22.23765  139.6494       30.68845  103.0202       32.26859  200.3922 25.60636 161.9037 34.38730 38.48854       42.87391 
1 1 1 -23 2  17 f 163.6331 21.54789  89.91946       21.08736  89.91946       21.08736  0.000000       0.000000  163.6331 21.54789 ?        ?        ?              ?        
1 1 1 -23 2  18 o 64.75870 19.56213  14.20059       8.215177  14.20059       8.215177  0.000000       0.000000  64.75870 19.56213 ?        ?        ?              ?        
1 1 1 -23 2  19 f 91.31675 16.15387  31.13996       8.616406  34.13348       10.48446  24.91132       15.12345  100.8624 18.04322 81.77108 26.79985 19.09134       32.30774 
1 1 1 -23 2  20 f 113.5491 17.80220  42.63297       12.08937  42.63297       12.08937  0.000000       0.000000  113.5491 17.80220 ?        ?        ?              ?        
1 1 1 -23 2  21 o 173.6246 25.39201  138.8536       26.10674  178.2542       36.35888  96.92097       37.50898  213.6872 28.45022 133.5621 42.06662 80.12503       50.78401 
1 1 1 -23 2  22 o 79.40788 26.27727  25.60527       14.52652  0.000000       0.000000  25.60527       14.52652  ?        ?        79.40788 26.27727 ?              ?        
1 1 1 -23 2  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 2  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 2  25 o 48.92887 20.81965  7.395784       10.67119  0.000000       0.000000  7.395784       10.67119  ?        ?        48.92887 20.81965 ?              ?        
1 1 1 -23 2  26 o 68.24445 20.48750  20.69009       9.031359  0.000000       0.000000  20.69009       9.031359  ?        ?        68.24445 20.48750 ?              ?        
1 1 1 -23 2  27 o 74.42889 14.69082  24.79449       8.163893  48.75724       12.74404  8.116596       10.63186  102.9824 21.39091 45.87534 20.14224 57.10709       29.38164 
1 1 1 -23 3  1  o 76.43378 11.22018  17.76456       5.128983  0.000000       0.000000  17.76456       5.128983  ?        ?        76.43378 11.22018 ?              ?        
1 1 1 -23 3  2  o 135.8408 12.50421  59.53238       9.266467  52.05142       16.31281  63.09635       11.25944  128.0766 21.29672 143.6050 13.10995 -15.52840      25.00842 
1 1 1 -23 3  3  o 107.8421 13.62913  42.12341       7.760585  23.81187       12.93547  52.42077       9.700243  84.64725 24.28587 131.0370 12.37777 -46.38976      27.25826 
1 1 1 -23 3  4  o 108.7118 13.91374  42.31549       8.231022  22.74303       12.97032  55.51250       10.65040  82.80707 24.48196 134.6165 13.22883 -51.80939      27.82747 
1 1 1 -23 3  5  o 64.65851 11.62672  13.12313       4.855858  20.87421       7.020538  6.014006       6.723529  81.06243 15.03479 48.25458 17.73916 32.80785       23.25345 
1 1 1 -23 3  6  o 63.90402 10.72194  13.17274       4.590174  21.39923       6.299315  3.859784       6.702392  83.61567 12.59678 44.19237 17.35399 39.42330       21.44387 
1 1 1 -23 3  7  o 65.92285 18.68096  8.468274       7.448801  7.924777       7.842253  13.48061       23.81566  53.48546 19.23187 78.36024 32.03199 -24.87477      37.36192 
1 1 1 -23 3  8  o 185.0477 20.67847  117.7503       21.42629  119.2714       27.14191  115.2347       34.90437  191.2370 23.73134 178.8584 33.87065 12.37856       41.35695 
1 1 1 -23 3  9  o 211.5578 23.36144  160.5267       28.33294  170.8038       37.95329  147.5895       42.58279  224.3354 28.28820 198.7802 37.18609 25.55521       46.72288 
1 1 1 -23 3  10 o 115.8315 18.13695  46.60366       11.14623  47.92545       12.95094  42.82755       21.88980  123.2653 17.56767 108.3976 31.73599 14.86771       36.27391 
1 1 1 -23 3  11 o 160.0229 20.37802  92.20560       18.26041  103.5271       23.70172  75.67207       28.64244  177.9692 22.26838 142.0767 34.13464 35.89243       40.75603 
1 1 1 -23 3  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 3  13 o 108.8751 17.94686  38.61712       10.05968  35.98395       11.45055  47.52374       21.05930  104.4741 19.02718 113.2762 30.43560 -8.802132      35.89372 
1 1 1 -23 3  14 o 181.2974 23.20904  110.2420       25.16490  110.2420       25.16490  0.000000       0.000000  181.2974 23.20904 ?        ?        ?              ?        
1 1 1 -23 3  15 o 46.24141 16.63944  6.015625       5.871523  6.015625       5.871523  0.000000       0.000000  46.24141 16.63944 ?        ?        ?              ?        
1 1 1 -23 3  16 f 75.75331 32.11766  13.95671       25.23826  0.000000       0.000000  13.95671       25.23826  ?        ?        75.75331 32.11766 ?              ?        
1 1 1 -23 3  17 o 81.73219 35.15862  18.89027       31.03473  0.000000       0.000000  18.89027       31.03473  ?        ?        81.73219 35.15862 ?              ?        
1 1 1 -23 3  18 o 73.44517 32.78262  8.199447       29.31934  0.000000       0.000000  8.199447       29.31934  ?        ?        73.44517 32.78262 ?              ?        
1 1 1 -23 3  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 3  20 o 88.50062 20.11080  17.56627       8.382261  12.53194       8.862188  60.30671       25.82200  60.78787 20.53110 116.2134 34.58687 -55.42550      40.22161 
1 1 1 -23 3  21 o 106.1764 17.26648  51.85973       15.27331  82.01042       18.61442  -10.26029      26.71877  153.5182 20.27417 58.83448 27.95502 94.68377       34.53296 
1 1 1 -23 3  22 o 51.80210 15.44297  6.206427       7.809108  9.172608       8.725822  -5.726960      17.50207  53.46789 20.10183 50.13631 23.44905 3.331585       30.88594 
1 1 1 -23 3  23 o 80.31493 27.84246  29.66908       16.32213  0.000000       0.000000  29.66908       16.32213  ?        ?        80.31493 27.84246 ?              ?        
1 1 1 -23 3  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 3  25 o 46.58579 14.51239  4.039654       6.988629  1.039314       8.162187  12.28130       13.52784  38.57709 17.25235 54.59449 23.34084 -16.01740      29.02479 
1 1 1 -23 3  26 o 92.55116 23.49316  41.27566       13.02644  41.27566       13.02644  0.000000       0.000000  92.55116 23.49316 ?        ?        ?              ?        
1 1 1 -23 4  1  o 43.13175 11.84048  3.987276       4.325614  0.000000       7.919512  5.682562       5.163947  41.32032 17.76723 44.94318 15.65610 -3.622856      23.68096 
1 1 1 -23 4  2  o 146.5042 10.34449  66.73835       8.956870  61.79216       13.41615  70.71572       12.03066  141.1658 15.89103 151.8426 13.24798 -10.67680      20.68898 
1 1 1 -23 4  3  o 156.5024 12.43651  71.40060       11.23098  56.42619       13.87251  99.88423       19.13278  134.4354 17.25421 178.5694 17.91533 -44.13393      24.87301 
1 1 1 -23 4  4  o 177.3489 10.60944  99.25117       10.92390  73.69586       15.60890  123.7838       15.29338  153.6792 16.98285 201.0187 12.72099 -47.33943      21.21888 
1 1 1 -23 4  5  o 94.14404 14.06266  19.41927       5.919132  14.92136       6.366951  48.06181       16.06688  68.02461 15.93035 120.2635 23.17883 -52.23887      28.12533 
1 1 1 -23 4  6  o 134.6460 14.30679  57.13320       9.372652  56.04388       10.66644  60.82412       19.63410  135.0368 13.20752 134.2552 25.38304 0.7815247      28.61358 
1 1 1 -23 4  7  o 130.6066 17.40705  58.16465       12.79569  62.33110       16.32675  51.53086       20.60142  140.0511 19.49247 121.1620 28.84553 18.88910       34.81409 
1 1 1 -23 4  8  o 249.8477 14.27988  197.4136       21.21230  175.0129       28.30503  226.1127       32.03806  233.8319 20.24014 265.8636 20.14935 -32.03178      28.55976 
1 1 1 -23 4  9  o 130.5752 12.13809  52.33461       9.478885  52.33461       9.478885  0.000000       0.000000  130.5752 12.13809 ?        ?        ?              ?        
1 1 1 -23 4  10 o 77.77304 15.31465  20.49950       5.256362  21.10154       5.489828  13.86946       18.21821  83.05109 11.05267 72.49500 28.56559 10.55610       30.62930 
1 1 1 -23 4  11 o 164.5254 15.17082  85.42610       12.13854  83.31030       13.63537  93.50690       26.64750  163.7812 13.92055 165.2695 26.95985 -1.488266      30.34164 
1 1 1 -23 4  12 o 179.0798 18.95348  114.4966       16.72172  119.0301       19.55226  102.1505       32.26607  193.7830 16.87077 164.3765 33.94575 29.40649       37.90695 
1 1 1 -23 4  13 o 91.72003 15.99509  12.63815       5.460255  9.072283       5.659114  60.71829       20.78016  53.22268 16.27108 130.2174 27.54313 -76.99470      31.99019 
1 1 1 -23 4  14 o 37.35979 15.53034  1.509477       5.724550  1.509477       5.724550  0.000000       0.000000  37.35979 15.53034 ?        ?        ?              ?        
1 1 1 -23 4  15 o 135.2746 15.71469  55.20869       9.206247  51.82100       10.01319  73.72209       23.40795  128.9255 12.98635 141.6237 28.62098 -12.69818      31.42937 
1 1 1 -23 4  16 o 170.6331 19.69623  112.3900       16.50660  122.0553       19.51831  88.11745       30.93087  194.8423 16.74991 146.4239 35.65398 48.41841       39.39246 
1 1 1 -23 4  17 o 51.63146 14.90666  4.617631       7.793735  10.72951       8.577312  -24.32298      18.66456  58.07582 20.18056 45.18710 21.94491 12.88872       29.81332 
1 1 1 -23 4  18 o 61.97529 20.70424  12.84543       9.011312  12.84543       9.011312  0.000000       0.000000  61.97529 20.70424 ?        ?        ?              ?        
1 1 1 -23 4  19 o 88.47121 18.83353  19.15809       8.447760  13.18112       9.139476  54.22023       22.13604  62.26875 20.85071 114.6737 31.36965 -52.40492      37.66706 
1 1 1 -23 4  20 f 113.1112 19.53452  49.27099       11.89895  48.33389       13.59594  52.33769       24.59526  119.2817 19.05852 106.9406 34.10517 12.34106       39.06904 
1 1 1 -23 4  21 o 108.5705 19.74721  47.58134       11.69619  46.37627       13.38121  51.48270       24.07670  113.8082 20.40945 103.3327 33.81218 10.47549       39.49442 
1 1 1 -23 4  22 o 99.00906 20.25494  36.10199       11.58939  36.10199       11.58939  0.000000       0.000000  99.00906 20.25494 ?        ?        ?              ?        
1 1 1 -23 4  23 o 90.45390 20.57280  31.52279       10.87802  31.52279       10.87802  0.000000       0.000000  90.45390 20.57280 ?        ?        ?              ?        
1 1 1 -23 4  24 o 58.40158 18.53211  13.34327       7.269063  13.34327       7.269063  0.000000       0.000000  58.40158 18.53211 ?        ?        ?              ?        
1 1 1 -23 4  25 o 44.20655 17.02659  6.912311       6.355144  6.912311       6.355144  0.000000       0.000000  44.20655 17.02659 ?        ?        ?              ?        
1 1 1 -23 4  26 o 32.97948 14.94300  0.1345491E-03  6.352722  0.1345491E-03  6.352722  0.000000       0.000000  32.97948 14.94300 ?        ?        ?              ?        
1 1 1 -23 5  1  o 36.44588 10.74860  0.4668869      3.924755  3.344939       6.042800  -1.633020      5.161654  41.74308 16.45057 31.14868 13.83865 10.59440       21.49719 
1 1 1 -23 5  2  o 83.82217 15.16712  22.03281       7.423207  18.02923       9.227024  29.37826       12.49819  73.99677 20.25753 93.64758 22.57872 -19.65080      30.33424 
1 1 1 -23 5  3  o 103.0217 14.96659  37.67921       8.348560  42.66223       10.07277  26.74459       14.92124  117.5025 14.33361 88.54088 26.27818 28.96159       29.93318 
1 1 1 -23 5  4  o 58.67622 14.41105  3.898665       6.051163  -1.791968      6.937879  21.99025       12.37043  36.37824 16.10859 80.97420 23.90034 -44.59596      28.82210 
1 1 1 -23 5  5  o 112.0078 13.38671  37.73593       8.085200  33.88560       9.566043  47.36525       15.12798  104.4051 15.32020 119.6106 21.95694 -15.20551      26.77342 
1 1 1 -23 5  6  o 58.10649 14.94865  6.068903       5.628469  3.329579       6.251239  17.79868       12.93568  42.11309 16.68876 74.09988 24.80593 -31.98679      29.89730 
1 1 1 -23 5  7  o 103.3597 14.26825  34.92587       7.348820  35.02542       8.401018  34.60144       15.16571  106.5799 13.17984 100.1395 25.31055 6.440422       28.53651 
1 1 1 -23 5  8  o 167.4297 23.68447  92.58388       23.71606  92.58388       23.71606  0.000000       0.000000  167.4297 23.68447 ?        ?        ?              ?        
1 1 1 -23 5  9  o 124.3592 10.59364  38.00575       6.240047  32.53032       6.795430  67.45496       15.75958  103.0899 11.02185 145.6285 18.09473 -42.53852      21.18727 
1 1 1 -23 5  10 o 71.53350 14.31119  15.05479       4.710369  14.53244       5.014464  18.97386       13.73516  67.55227 12.88206 75.51473 25.55960 -7.962463      28.62238 
1 1 1 -23 5  11 o 173.7333 14.56868  101.1337       14.07164  107.3181       17.42500  89.53937       23.85860  184.5788 15.78501 162.8878 24.49120 21.69095       29.13735 
1 1 1 -23 5  12 o 77.19549 14.78759  15.16491       5.576387  12.22262       6.082101  30.68316       13.96795  61.03627 16.33816 93.35471 24.65271 -32.31844      29.57518 
1 1 1 -23 5  13 o 59.35887 11.86399  13.94427       5.360160  18.50770       5.621965  -31.65767      17.77190  77.31892 12.15783 41.39882 20.37655 35.92009       23.72797 
1 1 1 -23 5  14 o 93.97384 13.27753  27.58429       7.462261  27.58429       7.462261  0.000000       0.000000  93.97384 13.27753 ?        ?        ?              ?        
1 1 1 -23 5  15 o 147.7223 14.50088  74.52438       10.97668  76.73026       13.02251  69.11115       20.40009  156.1839 13.94158 139.2607 25.43097 16.92319       29.00175 
1 1 1 -23 5  16 o 48.10902 14.34130  3.806343       5.069211  3.967491       5.400229  2.611436       14.70501  40.89827 15.70999 55.31977 23.99767 -14.42150      28.68260 
1 1 1 -23 5  17 o 169.7041 15.06133  91.99069       15.28628  91.99069       15.28628  0.000000       0.000000  169.7041 15.06133 ?        ?        ?              ?        
1 1 1 -23 5  18 o 53.76883 16.31097  4.877568       8.244040  6.661344       9.154312  -2.777353      18.96383  51.44519 20.25606 56.09247 25.57114 -4.647282      32.62194 
1 1 1 -23 5  19 o 85.35183 20.84696  26.03517       10.54991  26.03517       10.54991  0.000000       0.000000  85.35183 20.84696 ?        ?        ?              ?        
1 1 1 -23 5  20 o 96.68385 17.61593  32.15496       9.810757  32.15496       9.810757  0.000000       0.000000  96.68385 17.61593 ?        ?        ?              ?        
1 1 1 -23 5  21 f 124.8274 18.65997  54.40016       13.93052  54.40016       13.93052  0.000000       0.000000  124.8274 18.65997 ?        ?        ?              ?        
1 1 1 -23 5  22 o 32.38428 15.20174  -5.294208      7.471435  -5.294208      7.471435  0.000000       0.000000  32.38428 15.20174 ?        ?        ?              ?        
1 1 1 -23 5  23 o 33.04818 15.23210  -2.746191      6.980641  -2.746191      6.980641  0.000000       0.000000  33.04818 15.23210 ?        ?        ?              ?        
1 1 1 -23 5  24 o 48.30883 15.03886  5.903309       6.411754  4.885975       6.926919  11.98968       16.94289  41.71790 17.18971 54.89976 24.68163 -13.18186      30.07772 
1 1 1 -23 5  25 o 44.13845 17.18990  7.192147       6.533349  7.192147       6.533349  0.000000       0.000000  44.13845 17.18990 ?        ?        ?              ?        
1 1 1 -23 6  1  o 146.4700 12.07992  69.01542       10.08176  45.78847       14.16935  92.83127       14.34785  119.6615 19.79927 173.2785 13.84510 -53.61699      24.15984 
1 1 1 -23 6  2  o 70.91956 12.52137  16.28371       6.405564  27.87737       8.607984  1.897322       9.588864  94.62782 15.21025 47.21132 19.89439 47.41650       25.04273 
1 1 1 -23 6  3  o 162.5659 12.63714  86.41965       11.76393  62.42635       17.25993  107.2354       16.07646  139.2173 20.73002 185.9144 14.45876 -46.69713      25.27428 
1 1 1 -23 6  4  o 121.0543 15.52481  45.74538       11.23965  45.74538       11.23965  0.000000       0.000000  121.0543 15.52481 ?        ?        ?              ?        
1 1 1 -23 6  5  o 245.6147 15.41852  195.8215       22.38731  199.9770       34.43153  192.7781       29.46611  246.3844 23.36667 244.8449 20.12267 1.539490       30.83704 
1 1 1 -23 6  6  o 191.8627 11.73133  115.9345       13.37746  100.3084       18.66428  132.4424       19.18358  177.9973 17.53281 205.7281 15.59156 -27.73080      23.46265 
1 1 1 -23 6  7  o 142.9724 12.57769  62.86242       9.994908  41.17122       12.93923  94.95267       15.73814  111.6255 20.12223 174.3194 15.09598 -62.69384      25.15538 
1 1 1 -23 6  8  o 249.8949 13.67618  201.8873       20.32529  183.8342       29.23293  218.7818       28.27937  237.8894 20.54712 261.9004 18.05457 -24.01100      27.35236 
1 1 1 -23 6  9  o 102.0103 24.13131  36.11348       14.49182  36.11348       14.49182  0.000000       0.000000  102.0103 24.13131 ?        ?        ?              ?        
1 1 1 -23 6  10 o 157.0242 12.20309  78.90497       10.91808  79.69392       13.60737  77.47904       18.29336  159.6839 14.24842 154.3645 19.81525 5.319366       24.40618 
1 1 1 -23 6  11 o 155.2992 11.49448  75.77761       10.14628  74.04185       12.49902  79.13152       17.37427  154.0867 13.56327 156.5116 18.56153 -2.424850      22.98897 
1 1 1 -23 6  12 o 116.2341 11.76956  38.11983       6.763525  34.58595       7.529494  52.88587       15.39116  105.7253 11.90805 126.7430 20.30490 -21.01778      23.53913 
1 1 1 -23 6  13 o 86.20576 12.21132  21.15651       4.700521  19.58259       5.110747  29.79675       11.97447  79.75447 10.71477 92.65706 21.94673 -12.90259      24.42264 
1 1 1 -23 6  14 o 140.3560 11.42247  62.38104       8.933944  61.17311       10.81083  64.98263       15.86563  139.9037 12.92063 140.8083 18.84007 -0.9046783     22.84493 
1 1 1 -23 6  15 o 132.7552 12.82835  55.16902       10.18518  55.16902       10.18518  0.000000       0.000000  132.7552 12.82835 ?        ?        ?              ?        
1 1 1 -23 6  16 o 64.05592 15.63908  13.65379       5.939101  13.65379       5.939101  0.000000       0.000000  64.05592 15.63908 ?        ?        ?              ?        
1 1 1 -23 6  17 o 176.1359 14.67542  106.9311       15.11169  85.18690       21.58126  127.8486       21.16708  155.6566 23.18263 196.6152 18.00104 -40.95859      29.35084 
1 1 1 -23 6  18 o 116.7812 11.82787  42.84243       8.260874  42.84243       8.260874  0.000000       0.000000  116.7812 11.82787 ?        ?        ?              ?        
1 1 1 -23 6  19 f 56.60058 14.77924  10.80512       5.056978  10.80512       5.056978  0.000000       0.000000  56.60058 14.77924 ?        ?        ?              ?        
1 1 1 -23 6  20 o 55.83070 19.24927  10.79709       7.796581  10.79709       7.796581  0.000000       0.000000  55.83070 19.24927 ?        ?        ?              ?        
1 1 1 -23 6  21 o 58.16272 19.15532  12.39375       7.722715  12.39375       7.722715  0.000000       0.000000  58.16272 19.15532 ?        ?        ?              ?        
1 1 1 -23 6  22 o 89.25975 15.12264  28.79402       7.613298  21.98130       9.178772  43.81561       13.62958  74.76394 20.09562 103.7556 22.60404 -28.99163      30.24528 
1 1 1 -23 6  23 o 51.67704 18.74067  10.32312       7.467629  10.32312       7.467629  0.000000       0.000000  51.67704 18.74067 ?        ?        ?              ?        
1 1 1 -23 6  24 o 61.11057 14.91459  17.81707       6.769054  19.20403       8.062938  14.50556       12.45874  67.25958 19.13313 54.96154 22.88457 12.29804       29.82919 
1 1 1 -23 6  25 o 45.03613 18.62370  7.995921       8.170567  0.000000       0.000000  7.995921       8.170567  ?        ?        45.03613 18.62370 ?              ?        
1 1 1 -23 7  1  o 72.99012 17.28499  17.49081       7.428888  17.49081       7.428888  0.000000       0.000000  72.99012 17.28499 ?        ?        ?              ?        
1 1 1 -23 7  2  o 120.2238 13.75926  46.65386       9.467644  60.47695       14.04038  35.12738       12.82108  138.3025 16.97471 102.1450 21.65936 36.15747       27.51851 
1 1 1 -23 7  3  o 55.47852 14.59732  7.597860       6.015055  6.043210       7.156857  11.33787       11.10049  48.59336 18.21765 62.36369 22.81325 -13.77033      29.19464 
1 1 1 -23 7  4  o 93.79045 13.67293  27.30661       7.669492  27.30661       7.669492  0.000000       0.000000  93.79045 13.67293 ?        ?        ?              ?        
1 1 1 -23 7  5  o 146.1271 11.52013  65.86804       9.763527  46.58800       12.90342  91.69144       14.93336  120.8836 17.84807 171.3707 14.57051 -50.48710      23.04026 
1 1 1 -23 7  6  o 33.51476 11.14527  -5.552572      4.911151  -4.970493      5.664362  -7.315077      9.856561  28.69964 13.39548 38.32987 17.81655 -9.630230      22.29054 
1 1 1 -23 7  7  o 62.97776 16.27290  13.00480       6.173028  13.00480       6.173028  0.000000       0.000000  62.97776 16.27290 ?        ?        ?              ?        
1 1 1 -23 7  8  o 74.67493 13.94986  18.28001       5.744770  17.96078       6.629478  19.24237       11.51046  74.30687 15.42275 75.04299 23.24937 -0.7361221     27.89972 
1 1 1 -23 7  9  o 36.51284 11.47293  0.6322883      3.765422  1.978229       3.981373  -10.77483      11.59065  33.40116 13.29255 39.62453 18.70349 -6.223373      22.94586 
1 1 1 -23 7  10 o 83.45131 16.18784  25.62603       8.829529  14.13046       14.22826  32.82543       11.25990  68.10428 25.65637 98.79833 19.74677 -30.69405      32.37568 
1 1 1 -23 7  11 o 28.97205 9.665116  -6.944970      4.497729  -1.795899      5.183873  -22.62523      9.046207  30.70986 13.74044 27.23424 13.59626 3.475626       19.33023 
1 1 1 -23 7  12 o 145.1922 12.66371  68.25585       10.95185  70.21601       16.31401  66.64779       14.77641  146.6346 18.60279 143.7497 17.18762 2.884857       25.32741 
1 1 1 -23 7  13 o 30.88053 13.43287  -0.3912205     4.632816  -0.3912205     4.632816  0.000000       0.000000  30.88053 13.43287 ?        ?        ?              ?        
1 1 1 -23 7  14 o 136.4611 10.18519  56.01947       7.778978  50.87791       9.304198  67.96040       14.17917  127.7051 12.18217 145.2171 16.32627 -17.51198      20.37038 
1 1 1 -23 7  15 o 59.90736 15.27579  11.92637       5.489928  11.92637       5.489928  0.000000       0.000000  59.90736 15.27579 ?        ?        ?              ?        
1 1 1 -23 7  16 o 98.01814 11.14821  30.87337       5.677238  30.11337       6.668257  32.87551       10.82316  98.25250 11.34808 97.78378 19.19248 0.4687195      22.29642 
1 1 1 -23 7  17 f 87.18576 12.19208  23.97832       6.357255  23.97832       6.357255  0.000000       0.000000  87.18576 12.19208 ?        ?        ?              ?        
1 1 1 -23 7  18 o 163.4710 14.80602  87.18494       14.47522  87.18494       14.47522  0.000000       0.000000  163.4710 14.80602 ?        ?        ?              ?        
1 1 1 -23 7  19 o 81.11874 12.82073  21.21739       6.219855  21.21739       6.219855  0.000000       0.000000  81.11874 12.82073 ?        ?        ?              ?        
1 1 1 -23 7  20 o 42.77879 12.43064  0.4726654      6.060045  10.10584       8.089891  -11.84429      9.147654  53.78558 19.50578 31.77200 15.41453 22.01358       24.86128 
1 1 1 -23 7  21 o 104.6659 20.50548  42.40036       12.37665  0.000000       0.000000  42.40036       12.37665  ?        ?        104.6659 20.50548 ?              ?        
1 1 1 -23 7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 7  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 7  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 8  1  o 32.34450 14.31400  -1.345911      5.470296  -1.345911      5.470296  0.000000       0.000000  32.34450 14.31400 ?        ?        ?              ?        
1 1 1 -23 8  2  o 149.4189 16.16863  70.67688       14.44859  70.67688       14.44859  0.000000       0.000000  149.4189 16.16863 ?        ?        ?              ?        
1 1 1 -23 8  3  o 157.9050 12.05211  79.80768       10.82755  78.12223       18.18170  80.73388       13.47815  155.0314 19.60959 160.7786 14.01702 -5.747223      24.10421 
1 1 1 -23 8  4  o 152.6052 12.09433  75.16042       10.78910  69.33326       16.68315  79.34950       14.14522  146.2966 19.06766 158.9137 14.88339 -12.61708      24.18866 
1 1 1 -23 8  5  o 64.33939 11.39119  10.26813       4.769227  2.701267       5.816469  25.79362       8.331517  39.66280 15.96937 89.01598 16.24857 -49.35318      22.78238 
1 1 1 -23 8  6  o 148.1115 11.10396  70.02470       9.599648  66.40201       15.05436  72.50716       12.46200  143.8637 17.49705 152.3593 13.67643 -8.495575      22.20791 
1 1 1 -23 8  7  o 128.0317 10.40750  52.06148       7.856378  42.75100       11.16038  61.20766       11.06147  115.9503 16.09388 140.1131 13.20043 -24.16274      20.81500 
1 1 1 -23 8  8  o 84.79507 11.92271  23.95925       5.845956  27.19786       7.805179  19.82099       8.822915  93.09358 14.01899 76.49657 19.28917 16.59701       23.84542 
1 1 1 -23 8  9  o 78.67789 14.63996  20.06747       6.635205  20.06747       6.635205  0.000000       0.000000  78.67789 14.63996 ?        ?        ?              ?        
1 1 1 -23 8  10 o 131.8598 10.69725  54.78636       8.394908  62.82539       12.42522  48.03468       11.38699  140.8851 14.74663 122.8346 15.50037 18.05058       21.39450 
1 1 1 -23 8  11 o 84.30872 17.97434  22.99125       8.720786  33.15778       17.89256  19.82364       9.987384  93.12071 29.00940 75.49673 21.23116 17.62399       35.94868 
1 1 1 -23 8  12 o 148.7455 14.94336  70.44991       13.29348  70.44991       13.29348  0.000000       0.000000  148.7455 14.94336 ?        ?        ?              ?        
1 1 1 -23 8  13 o 95.23952 15.42306  29.09454       8.784843  29.09454       8.784843  0.000000       0.000000  95.23952 15.42306 ?        ?        ?              ?        
1 1 1 -23 8  14 o 81.68137 11.72666  20.84420       5.728535  20.84420       5.728535  0.000000       0.000000  81.68137 11.72666 ?        ?        ?              ?        
1 1 1 -23 8  15 o 100.5489 15.79675  32.89287       9.499294  32.89287       9.499294  0.000000       0.000000  100.5489 15.79675 ?        ?        ?              ?        
1 1 1 -23 8  16 o 49.71983 16.08241  8.112910       5.454379  8.112910       5.454379  0.000000       0.000000  49.71983 16.08241 ?        ?        ?              ?        
1 1 1 -23 8  17 o 101.2192 19.43254  36.36304       11.33587  36.36304       11.33587  0.000000       0.000000  101.2192 19.43254 ?        ?        ?              ?        
1 1 1 -23 8  18 o 62.89465 20.01303  14.56027       8.472742  14.56027       8.472742  0.000000       0.000000  62.89465 20.01303 ?        ?        ?              ?        
1 1 1 -23 8  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 8  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 8  21 o 42.31966 11.09196  5.212732       4.240710  9.948069       5.628962  -1.002498      6.448839  51.46321 16.30558 33.17610 15.04174 18.28712       22.18391 
1 1 1 -23 8  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 8  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 9  1  o 136.7982 10.54336  59.03621       8.620683  60.88350       12.46027  57.34014       11.93937  138.7999 15.01039 134.7965 14.81006 4.003433       21.08672 
1 1 1 -23 9  2  o 79.45181 12.56623  21.93167       5.926589  26.84868       7.701918  14.79355       9.279832  92.51521 13.92001 66.38842 20.92544 26.12679       25.13246 
1 1 1 -23 9  3  o 209.4776 28.18564  157.7757       35.31115  157.7757       35.31115  0.000000       0.000000  209.4776 28.18564 ?        ?        ?              ?        
1 1 1 -23 9  4  o 33.87883 14.89501  -0.9379647     5.831217  -0.9379647     5.831217  0.000000       0.000000  33.87883 14.89501 ?        ?        ?              ?        
1 1 1 -23 9  5  o 58.98740 12.95856  11.58531       5.005553  12.64161       6.220920  9.645585       8.430072  61.75153 16.52100 56.22328 19.96882 5.528252       25.91712 
1 1 1 -23 9  6  o 73.83846 11.42718  15.90789       5.033056  9.230728       6.267048  28.03787       8.446898  53.62894 17.22766 94.04797 15.01764 -40.41904      22.85436 
1 1 1 -23 9  7  o 96.52548 10.89706  29.66959       6.281081  29.80559       8.665774  29.51906       9.116970  96.93182 14.94840 96.11913 15.85968 0.8126907      21.79413 
1 1 1 -23 9  8  o 120.0084 11.02035  45.73531       7.886317  49.44994       11.71166  42.65368       10.66724  124.3630 15.74639 115.6539 15.42217 8.709114       22.04069 
1 1 1 -23 9  9  o 149.5284 11.07453  72.52657       9.599266  66.83984       15.16788  76.32597       12.39799  143.2003 17.71065 155.8564 13.30088 -12.65607      22.14906 
1 1 1 -23 9  10 o 110.6196 10.54488  39.06417       6.963746  36.88423       9.910831  41.18989       9.786788  107.3196 15.44133 113.9197 14.36465 -6.600082      21.08976 
1 1 1 -23 9  11 o 42.89064 16.15276  4.794733       5.638822  4.794733       5.638822  0.000000       0.000000  42.89064 16.15276 ?        ?        ?              ?        
1 1 1 -23 9  12 o 65.76779 18.22378  8.962037       7.210786  26.20235       21.22269  6.712034       7.666894  82.04274 31.23177 49.49285 18.78833 32.54989       36.44756 
1 1 1 -23 9  13 o 51.89164 23.34335  -0.9946259     15.18220  -0.9946259     15.18220  0.000000       0.000000  51.89164 23.34335 ?        ?        ?              ?        
1 1 1 -23 9  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 9  15 o 61.04589 20.50676  13.15454       8.840714  13.15454       8.840714  0.000000       0.000000  61.04589 20.50676 ?        ?        ?              ?        
1 1 1 -23 9  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 9  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 9  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 9  19 o 35.74446 15.40973  1.503971       5.988088  0.000000       0.000000  1.503971       5.988088  ?        ?        35.74446 15.40973 ?              ?        
1 1 1 -23 9  20 o 41.78402 16.70685  5.384233       6.317930  0.000000       0.000000  5.384233       6.317930  ?        ?        41.78402 16.70685 ?              ?        
1 1 1 -23 9  21 o 69.37390 11.38574  18.37621       4.642772  15.02824       6.221032  22.58518       6.975247  61.60453 16.53786 77.14326 15.65374 -15.53873      22.77149 
1 1 1 -23 9  22 o 21.28761 10.53263  -9.097128      4.966160  0.000000       0.000000  -9.097128      4.966160  ?        ?        21.28761 10.53263 ?              ?        
1 1 1 -23 10 1  o 173.7608 10.87824  94.52606       11.11678  106.3136       17.73940  86.90329       14.26540  181.8347 16.31233 165.6869 14.39625 16.14781       21.75648 
1 1 1 -23 10 2  o 180.4505 11.12650  105.5899       11.61979  97.61745       18.45413  110.8272       14.95714  173.0474 17.83127 187.8535 13.31322 -14.80615      22.25299 
1 1 1 -23 10 3  o 120.1667 10.95040  46.03385       7.793034  54.75799       11.32159  38.17837       10.74318  131.4899 14.39689 108.8436 16.50378 22.64632       21.90080 
1 1 1 -23 10 4  o 92.45188 14.32543  27.07016       7.920813  27.07016       7.920813  0.000000       0.000000  92.45188 14.32543 ?        ?        ?              ?        
1 1 1 -23 10 5  o 114.1706 39.75739  61.68834       33.29903  61.68834       33.29903  0.000000       0.000000  114.1706 39.75739 ?        ?        ?              ?        
1 1 1 -23 10 6  o 44.57536 18.16525  3.577323       7.629417  0.000000       0.000000  3.577323       7.629417  ?        ?        44.57536 18.16525 ?              ?        
1 1 1 -23 10 7  o 65.62363 19.04648  14.72567       7.915005  0.000000       0.000000  14.72567       7.915005  ?        ?        65.62363 19.04648 ?              ?        
1 1 1 -23 10 8  o 65.10706 21.21358  14.55776       9.480917  0.000000       0.000000  14.55776       9.480917  ?        ?        65.10706 21.21358 ?              ?        
1 1 1 -23 10 9  f 71.90404 23.94799  6.011102       7.698306  50.18468       56.60309  5.178608       7.770508  96.72648 44.12729 47.08159 18.62273 49.64489       47.89597 
1 1 1 -23 10 10 o 85.35780 16.48430  24.43866       8.110435  0.000000       0.000000  24.43866       8.110435  ?        ?        85.35780 16.48430 ?              ?        
1 1 1 -23 10 11 o 154.4608 12.14358  78.06078       10.42056  81.88943       18.56436  76.29948       12.59133  154.3831 20.10638 154.5384 13.62351 -0.1552887     24.28716 
1 1 1 -23 10 12 o 51.94279 12.71484  7.855075       6.030048  -10.13164      11.34280  14.94111       7.119440  38.36475 18.22463 65.52083 17.73505 -27.15608      25.42969 
1 1 1 -23 10 13 o 57.54797 19.56415  11.44487       8.047600  0.000000       0.000000  11.44487       8.047600  ?        ?        57.54797 19.56415 ?              ?        
1 1 1 -23 10 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 10 15 o 46.93245 13.64186  5.783642       5.150648  -1.298756      14.23365  6.850790       5.525078  47.93827 21.96712 45.92663 16.18169 2.011646       27.28373 
1 1 1 -23 10 16 o 73.14587 14.80140  20.48923       6.550800  23.21549       11.29714  19.10817       8.040618  74.86495 23.00635 71.42680 18.62885 3.438156       29.60280 
1 1 1 -23 10 17 o 97.90281 11.44309  34.45771       6.428741  31.10804       9.582745  37.19903       8.668998  91.10494 18.22390 104.7007 13.84437 -13.59573      22.88618 
1 1 1 -23 10 18 o 38.13848 16.36754  2.526457       6.697793  2.526457       6.697793  0.000000       0.000000  38.13848 16.36754 ?        ?        ?              ?        
1 1 1 -23 10 19 o 30.41212 13.67063  -0.4764124     5.195601  0.000000       0.000000  -0.4764124     5.195601  ?        ?        30.41212 13.67063 ?              ?        
1 1 1 -23 10 20 o 24.61017 11.66154  -3.697088      4.587860  0.000000       0.000000  -3.697088      4.587860  ?        ?        24.61017 11.66154 ?              ?        
1 1 1 -23 11 1  o 141.6059 17.41673  62.65501       10.61969  88.83150       27.33853  58.00317       11.52474  148.3749 31.76673 134.8369 14.29145 13.53806       34.83347 
1 1 1 -23 11 2  o 68.51067 19.00204  6.967099       6.738614  36.57507       24.09457  4.454732       7.018694  92.40034 33.63945 44.62101 17.68324 47.77933       38.00407 
1 1 1 -23 11 3  f 135.0056 11.20336  58.42034       8.754671  61.58698       14.41559  56.56996       11.01954  136.6283 17.64190 133.3830 13.81391 3.245285       22.40672 
1 1 1 -23 11 4  o 81.20087 13.09413  21.99376       6.137562  27.14385       9.762335  18.62762       7.892453  88.74702 18.96821 73.65472 18.05636 15.09230       26.18827 
1 1 1 -23 11 5  o 95.55219 13.03193  28.80692       7.186405  47.95777       11.69077  17.17529       9.111070  121.3315 16.11104 69.77289 20.48803 51.55860       26.06386 
1 1 1 -23 11 6  o 72.86882 22.14968  19.19550       10.50824  19.19550       10.50824  0.000000       0.000000  72.86882 22.14968 ?        ?        ?              ?        
1 1 1 -23 11 7  o 61.27251 14.61736  7.724782       5.989582  25.06034       12.35068  2.393970       6.848865  81.79550 23.80717 40.74951 16.96724 41.04599       29.23472 
1 1 1 -23 11 8  o 47.99606 13.78429  4.988254       5.238948  6.027373       11.70259  4.727804       5.858832  53.26147 22.17818 42.73064 16.37543 10.53083       27.56858 
1 1 1 -23 11 9  o 103.8780 13.95278  36.25054       7.992321  42.69629       14.18074  33.24990       9.675406  107.4792 22.76924 100.2769 16.13326 7.202293       27.90556 
1 1 1 -23 11 10 o 41.79616 19.65971  -8.078262      12.60392  -8.078262      12.60392  0.000000       0.000000  41.79616 19.65971 ?        ?        ?              ?        
1 1 1 -23 11 11 o 54.55267 13.90177  9.785837       5.080323  7.740032       12.21055  10.21412       5.586842  54.65110 22.69700 54.45423 16.05874 0.1968727      27.80355 
1 1 1 -23 11 12 o 89.55576 13.70607  26.28071       7.340960  0.000000       0.000000  26.28071       7.340960  ?        ?        89.55576 13.70607 ?              ?        
1 1 1 -23 11 13 o 50.19740 16.44487  4.931376       5.106575  -32.31923      41.52951  5.503244       5.145623  58.02759 28.99385 42.36721 15.52713 15.66038       32.88974 
1 1 1 -23 11 14 o 36.68435 14.57800  3.245974       4.782246  0.000000       0.000000  3.245974       4.782246  ?        ?        36.68435 14.57800 ?              ?        
1 1 1 -23 11 15 o 51.04994 17.04584  9.554484       6.108072  0.000000       0.000000  9.554484       6.108072  ?        ?        51.04994 17.04584 ?              ?        
1 1 1 -23 11 16 o 56.75320 14.43100  9.761829       4.973152  22.37762       12.12842  7.211972       5.452616  68.42500 23.98468 45.08140 16.05462 23.34359       28.86201 
1 1 1 -23 11 17 o 37.88060 17.44769  -0.7078905     9.138163  -0.7078905     9.138163  0.000000       0.000000  37.88060 17.44769 ?        ?        ?              ?        
1 1 1 -23 11 18 o 35.98440 15.67346  2.262807       6.324103  2.262807       6.324103  0.000000       0.000000  35.98440 15.67346 ?        ?        ?              ?        
1 1 1 -23 12 1  o 73.10767 13.14825  18.42180       6.013256  27.20619       8.962267  11.22942       8.109581  88.85430 17.48796 57.36103 19.63867 31.49327       26.29650 
1 1 1 -23 12 2  o 69.04425 18.92342  16.94311       8.046301  16.94311       8.046301  0.000000       0.000000  69.04425 18.92342 ?        ?        ?              ?        
1 1 1 -23 12 3  o 78.40981 13.39056  20.23383       6.348372  33.06823       10.25353  12.25565       8.084208  97.53959 18.24785 59.28001 19.60214 38.25957       26.78111 
1 1 1 -23 12 4  o 99.24214 12.78323  31.83112       7.233136  47.84406       11.84362  22.30593       9.134517  119.6642 16.54908 78.82008 19.48772 40.84414       25.56645 
1 1 1 -23 12 5  o 40.81372 18.95173  -5.475874      11.10695  -5.475874      11.10695  0.000000       0.000000  40.81372 18.95173 ?        ?        ?              ?        
1 1 1 -23 12 6  o 117.4747 24.39084  53.30649       16.57568  53.30649       16.57568  0.000000       0.000000  117.4747 24.39084 ?        ?        ?              ?        
1 1 1 -23 12 7  o 55.65816 22.24072  9.436637       11.18905  9.436637       11.18905  0.000000       0.000000  55.65816 22.24072 ?        ?        ?              ?        
1 1 1 -23 12 8  f 69.37680 23.79455  19.06324       11.90568  19.06324       11.90568  0.000000       0.000000  69.37680 23.79455 ?        ?        ?              ?        
1 1 1 -23 12 9  o 49.50218 21.70365  3.588122       12.30529  3.588122       12.30529  0.000000       0.000000  49.50218 21.70365 ?        ?        ?              ?        
1 1 1 -23 12 10 o 142.1819 19.91575  74.38229       16.93508  74.38229       16.93508  0.000000       0.000000  142.1819 19.91575 ?        ?        ?              ?        
1 1 1 -23 12 11 f 58.10984 18.77941  8.188417       5.540729  17.07549       54.50225  8.095612       5.569583  67.98537 33.84890 48.23431 16.27628 19.75105       37.55882 
1 1 1 -23 12 12 o 74.54544 36.55533  68.40424       55.51817  68.40424       55.51817  0.000000       0.000000  74.54544 36.55533 ?        ?        ?              ?        
1 1 1 -23 12 13 o 54.84991 17.04620  8.903210       5.317405  9.911111       43.91389  8.888212       5.356822  60.43657 30.13741 49.26326 15.93827 11.17331       34.09241 
1 1 1 -23 12 14 o 60.15286 17.81940  13.59064       6.541082  35.27992       41.18966  13.02952       6.625154  62.92387 30.98086 57.38186 17.61562 5.542019       35.63879 
1 1 1 -23 12 15 o 47.94239 24.07446  -15.86862      30.37233  -15.86862      30.37233  0.000000       0.000000  47.94239 24.07446 ?        ?        ?              ?        
1 1 1 -23 12 16 o 46.71245 22.42312  3.082539       18.14540  3.082539       18.14540  0.000000       0.000000  46.71245 22.42312 ?        ?        ?              ?        
1 1 1 -23 13 1  o 34.05833 15.47194  -2.055587      6.865563  -2.055587      6.865563  0.000000       0.000000  34.05833 15.47194 ?        ?        ?              ?        
1 1 1 -23 13 2  o 70.60534 12.31511  18.51908       5.208301  14.84468       8.041656  21.17406       6.835712  62.91238 19.42330 78.29830 15.14541 -15.38592      24.63023 
1 1 1 -23 13 3  o 47.14711 17.78083  7.013439       6.838124  7.013439       6.838124  0.000000       0.000000  47.14711 17.78083 ?        ?        ?              ?        
1 1 1 -23 13 4  o 50.93282 13.76381  5.783654       6.144664  16.29976       9.974410  -0.6482712     7.800641  64.28060 21.78103 37.58503 16.83321 26.69557       27.52762 
1 1 1 -23 13 5  o 74.63197 13.86489  21.38666       5.915891  20.60439       11.26172  21.68480       6.952419  70.42674 23.12863 78.83720 15.29728 -8.410461      27.72977 
1 1 1 -23 13 6  o 48.22165 13.75006  4.956647       5.262576  13.32324       11.07549  2.516866       5.980865  58.70615 22.51074 37.73716 15.79630 20.96899       27.50012 
1 1 1 -23 13 7  o 47.28640 13.20435  7.098337       4.972930  2.301541       12.12484  8.068431       5.452649  46.63641 20.92973 47.93639 16.10486 -1.299976      26.40871 
1 1 1 -23 13 8  o 43.54170 19.76881  0.5711149      11.18823  0.5711149      11.18823  0.000000       0.000000  43.54170 19.76881 ?        ?        ?              ?        
1 1 1 -23 13 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -23 13 10 f 31.48764 13.45112  1.184659       4.486238  0.000000       0.000000  1.184659       4.486238  ?        ?        31.48764 13.45112 ?              ?        
1 1 1 -23 13 11 o 48.14706 16.21976  8.740687       5.530884  0.000000       0.000000  8.740687       5.530884  ?        ?        48.14706 16.21976 ?              ?        
1 1 1 -23 13 12 o 19.78941 9.796883  -8.742403      4.305555  -34.54089      54.50517  -8.580411      4.319052  ?        ?        19.78941 9.796883 ?              ?        
1 1 1 -23 13 13 o 44.38764 14.71336  4.183131       5.317294  9.728713       25.36767  3.928283       5.438100  51.53713 25.15227 37.23814 15.27400 14.29899       29.42672 
1 1 1 -23 13 14 o 61.61736 17.55187  15.05462       6.227969  50.91492       24.78428  12.63759       6.434433  68.80363 30.45751 54.43108 17.45315 14.37255       35.10374 
1 1 1 -23 14 1  o 45.98312 12.36633  5.017033       5.018048  14.07386       8.070867  -0.6904063     6.406970  58.52505 19.59389 33.44118 15.09250 25.08388       24.73265 
1 1 1 -23 14 2  o 64.39091 13.77762  16.27185       5.747192  22.35581       9.135763  12.28718       7.393460  73.34087 20.18985 55.44095 18.75264 17.89991       27.55525 
1 1 1 -23 14 3  o 46.71310 13.08921  7.441870       5.192883  7.482777       9.435397  7.424095       6.219570  47.72412 19.89688 45.70209 17.01246 2.022026       26.17842 
1 1 1 -23 14 4  o 40.07740 9.767993  3.695826       4.247288  -23.22231      9.360351  10.67501       4.766197  26.09186 13.13680 54.06293 14.45957 -27.97107      19.53599 
1 1 1 -23 14 5  o 82.87734 13.51614  28.36294       6.568193  25.00913       10.79386  30.33506       8.277029  73.86369 22.44793 91.89099 15.06105 -18.02730      27.03229 
1 1 1 -23 14 6  o 46.20789 12.74917  7.588126       5.466129  1.665376       8.976902  11.07810       6.890898  39.95369 17.96362 52.46210 18.09622 -12.50841      25.49833 
1 1 1 -23 14 7  o 41.93677 19.56904  0.2827311E-03  12.07668  0.2827311E-03  12.07668  0.000000       0.000000  41.93677 19.56904 ?        ?        ?              ?        
1 1 1 -23 14 8  o 44.87975 17.14582  7.551380       6.410612  0.000000       0.000000  7.551380       6.410612  ?        ?        44.87975 17.14582 ?              ?        
1 1 1 -23 14 9  o 48.10752 13.93991  9.145972       5.198397  -8.548887      25.22950  9.930502       5.312386  46.05532 22.94648 50.15972 15.83488 -4.104404      27.87982 
1 1 1 -23 14 10 o 51.71759 25.72213  13.57968       31.13207  13.57968       31.13207  0.000000       0.000000  51.71759 25.72213 ?        ?        ?              ?        
1 1 1 -23 15 1  o 72.41680 18.40015  22.45693       7.985238  22.45693       7.985238  0.000000       0.000000  72.41680 18.40015 ?        ?        ?              ?        
1 1 1 -23 15 2  o 54.60240 14.43521  13.32780       5.763006  17.72441       11.91024  11.98374       6.585239  56.45597 22.80914 52.74883 17.69871 3.707150       28.87042 
1 1 1 -23 15 3  f 52.33241 13.31234  11.98099       5.098970  13.78019       9.066025  11.14854       6.166760  53.31351 20.38470 51.35130 17.12711 1.962215       26.62468 
1 1 1 -22 0  1  o 220.4250 33.46164  185.4042       36.37394  219.8029       47.63955  137.3181       56.32565  259.7582 31.96372 181.0919 58.79665 -0.000000      0.000000 
1 1 1 -22 0  2  o 334.1849 46.18041  429.0719       79.30180  510.7547       110.6034  342.6559       113.7627  383.1991 50.74213 285.1708 77.17355 -0.000000      0.000000 
1 1 1 -22 0  3  o 44.97097 19.49926  8.764077       5.416655  8.764077       5.416655  0.000000       0.000000  44.97097 19.49926 44.97097 19.49926 -0.000000      0.000000 
1 1 1 -22 0  4  o 44.53229 20.24556  4.427764       4.445136  4.445010       4.499709  3.729699       28.62825  31.99154 17.14144 57.07304 36.68380 -0.000000      0.000000 
1 1 1 -22 0  5  o 35.68644 25.29245  -27.35087      22.51753  0.000000       0.000000  -27.35087      22.51753  35.68644 25.29245 35.68644 25.29245 -0.000000      0.000000 
1 1 1 -22 0  6  o 69.57127 18.89081  20.52398       6.421376  21.16260       6.824347  15.59061       18.96770  79.13866 16.33075 60.00387 34.06990 -0.000000      0.000000 
1 1 1 -22 0  7  o 69.09776 17.65828  21.37887       6.402097  22.86535       6.935452  12.81418       16.64757  82.96232 15.58705 55.23321 31.69074 -0.000000      0.000000 
1 1 1 -22 0  8  o 89.77661 16.50849  39.10202       9.327119  54.47422       11.31314  6.478353       16.48092  131.7027 14.84883 47.85052 29.48954 -0.000000      0.000000 
1 1 1 -22 0  9  o 354.2524 49.30084  512.6559       89.78357  616.0384       126.9592  409.2281       126.9870  409.5969 54.53159 298.9079 82.14985 -0.000000      0.000000 
1 1 1 -22 0  10 o 71.62637 19.32727  19.88050       6.892562  18.72331       7.775534  24.12520       14.89192  70.49435 21.16398 72.75838 32.34593 -0.000000      0.000000 
1 1 1 -22 0  11 o 41.37834 17.13065  4.493506       5.917902  2.378596       6.664860  12.37405       12.86539  30.49756 18.77523 52.25911 28.65882 -0.000000      0.000000 
1 1 1 -22 0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 0  13 o 37.16730 22.80415  3.959748       9.758259  0.000000       0.000000  3.959748       9.758259  37.16730 22.80415 37.16730 22.80415 -0.000000      0.000000 
1 1 1 -22 0  14 o 42.59308 23.82151  7.930336       9.088010  0.000000       0.000000  7.930336       9.088010  42.59308 23.82151 42.59308 23.82151 -0.000000      0.000000 
1 1 1 -22 0  15 o 24.25297 16.90072  -7.765265      8.836194  0.000000       0.000000  -7.765265      8.836194  24.25297 16.90072 24.25297 16.90072 -0.000000      0.000000 
1 1 1 -22 0  16 o 46.23119 25.29863  9.805515       10.00066  0.000000       0.000000  9.805515       10.00066  46.23119 25.29863 46.23119 25.29863 -0.000000      0.000000 
1 1 1 -22 0  17 o 65.27389 23.15988  17.44102       8.231277  0.000000       0.000000  17.44102       8.231277  65.27389 23.15988 65.27389 23.15988 -0.000000      0.000000 
1 1 1 -22 0  18 o 220.5679 30.16071  168.4281       37.67662  0.000000       0.000000  168.4281       37.67662  220.5679 30.16071 220.5679 30.16071 -0.000000      0.000000 
1 1 1 -22 0  19 o 27.97193 17.93658  0.7152405      6.795315  0.000000       0.000000  0.7152405      6.795315  27.97193 17.93658 27.97193 17.93658 -0.000000      0.000000 
1 1 1 -22 0  20 o 162.0603 22.16165  87.86132       20.34057  0.000000       0.000000  87.86132       20.34057  162.0603 22.16165 162.0603 22.16165 -0.000000      0.000000 
1 1 1 -22 0  21 o 126.1587 18.95038  53.07828       13.34676  0.000000       0.000000  53.07828       13.34676  126.1587 18.95038 126.1587 18.95038 -0.000000      0.000000 
1 1 1 -22 0  22 o 145.6944 20.82956  71.63242       17.07481  0.000000       0.000000  71.63242       17.07481  145.6944 20.82956 145.6944 20.82956 -0.000000      0.000000 
1 1 1 -22 0  23 o 40.79389 22.73847  7.911757       8.249405  0.000000       0.000000  7.911757       8.249405  40.79389 22.73847 40.79389 22.73847 -0.000000      0.000000 
1 1 1 -22 0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 0  25 o 105.4218 18.57421  39.05946       10.62519  0.000000       0.000000  39.05946       10.62519  105.4218 18.57421 105.4218 18.57421 -0.000000      0.000000 
1 1 1 -22 0  26 o 27.17945 17.96814  0.2731039E-03  7.597758  0.000000       0.000000  0.2731039E-03  7.597758  27.17945 17.96814 27.17945 17.96814 -0.000000      0.000000 
1 1 1 -22 0  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 0  28 f 45.94941 22.89560  12.10920       7.643048  0.000000       0.000000  12.10920       7.643048  45.94941 22.89560 45.94941 22.89560 -0.000000      0.000000 
1 1 1 -22 1  1  o 173.0023 13.11989  93.59082       13.39243  79.76645       19.45739  106.0361       18.46136  160.1600 20.31348 185.8447 16.60991 -25.68474      26.23979 
1 1 1 -22 1  2  o 110.7016 11.02922  38.65200       6.963023  45.86465       9.639109  30.78105       10.06938  122.8197 13.12268 98.58356 17.73048 24.23617       22.05844 
1 1 1 -22 1  3  o 150.7318 11.67509  70.20382       10.45102  62.23139       14.99959  77.72588       14.56974  142.0793 17.65234 159.3843 15.28481 -17.30505      23.35017 
1 1 1 -22 1  4  o 63.82184 10.97606  12.97169       4.151298  12.34417       5.909534  13.58302       5.832859  62.27818 15.83173 65.36550 15.20696 -3.087322      21.95211 
1 1 1 -22 1  5  o 73.92596 10.09093  17.21267       4.326734  18.81541       5.831809  15.25022       6.453104  78.68638 12.39246 69.16556 15.92904 9.520821       20.18185 
1 1 1 -22 1  6  o 103.7494 19.84562  33.06313       7.393965  33.00051       7.622873  34.05895       30.40023  104.1911 12.23325 103.3078 37.75899 0.8832855      39.69123 
1 1 1 -22 1  7  f 151.3099 10.68858  70.84270       9.474865  73.33836       12.36299  67.29043       14.74971  155.0013 13.33650 147.6186 16.70691 7.382751       21.37716 
1 1 1 -22 1  8  o 127.2070 9.769848  50.24147       7.243510  53.21819       9.432059  45.96190       11.30933  132.2418 11.92591 122.1722 15.47812 10.06955       19.53970 
1 1 1 -22 1  9  o 188.8596 13.08429  112.3258       14.65067  124.5164       20.31545  99.11561       21.14796  200.2733 16.96122 177.4458 19.92767 22.82750       26.16858 
1 1 1 -22 1  10 o 104.2128 15.90986  38.81142       7.778461  40.98765       8.606682  29.10863       18.17319  115.8133 12.42599 92.61232 29.29317 23.20103       31.81972 
1 1 1 -22 1  11 o 108.3210 16.35319  39.66211       7.468359  40.17675       8.045959  36.45888       20.07349  114.7182 11.72733 101.9237 30.53157 12.79446       32.70638 
1 1 1 -22 1  12 o 96.31682 13.37211  26.05016       5.831724  24.04500       6.365280  36.52893       14.55117  88.63636 12.00768 103.9973 23.89704 -15.36091      26.74421 
1 1 1 -22 1  13 o 72.45123 15.03949  17.89337       7.038720  20.92192       8.795080  12.49795       11.73908  79.75523 18.75405 65.14722 23.51661 14.60802       30.07899 
1 1 1 -22 1  14 o 179.3957 20.42865  114.2533       20.70514  138.2118       28.60987  87.90520       30.00275  204.7319 23.36599 154.0596 33.51641 50.67236       40.85730 
1 1 1 -22 1  15 o 71.83028 18.46931  17.09416       7.978499  17.09416       7.978499  0.000000       0.000000  71.83028 18.46931 ?        ?        ?              ?        
1 1 1 -22 1  16 o 187.2590 24.02345  118.1084       26.90447  118.1084       26.90447  0.000000       0.000000  187.2590 24.02345 ?        ?        ?              ?        
1 1 1 -22 1  17 o 187.5759 20.24666  126.9478       21.74835  148.2386       30.51768  104.9763       31.00166  208.3902 24.48657 166.7615 32.25084 41.62868       40.49332 
1 1 1 -22 1  18 o 64.98277 14.27258  14.45602       6.103547  16.22892       7.445226  10.82274       10.65825  69.62237 17.80901 60.34317 22.30842 9.279198       28.54517 
1 1 1 -22 1  19 o 62.85231 13.29129  13.34844       5.598379  17.15783       7.538423  8.663772       8.359729  71.42748 17.72974 54.27714 19.80631 17.15034       26.58258 
1 1 1 -22 1  20 o 94.25157 12.88238  30.64395       7.002032  41.14491       9.751029  19.46479       10.06098  113.9363 14.31008 74.56689 21.42532 39.36938       25.76476 
1 1 1 -22 1  21 o 65.89890 13.47923  15.48074       5.986794  20.26025       7.713626  8.239923       9.494253  77.48423 17.10337 54.31357 20.83827 23.17066       26.95846 
1 1 1 -22 1  22 o 56.92486 13.70326  9.512819       5.742555  4.827135       7.429849  16.46510       9.050179  45.69775 18.16728 68.15198 20.51992 -22.45423      27.40651 
1 1 1 -22 1  23 o 54.44789 12.84898  9.239182       5.260001  15.16570       7.630403  3.872791       7.260876  65.42813 18.61311 43.46765 17.71828 21.96048       25.69797 
1 1 1 -22 1  24 o 66.75941 14.45921  16.47360       6.303677  19.14314       9.472881  14.35200       8.444905  71.10821 20.89392 62.41062 19.99297 8.697586       28.91842 
1 1 1 -22 1  25 o 41.22107 16.21562  4.613831       5.861551  0.000000       0.000000  4.613831       5.861551  ?        ?        41.22107 16.21562 ?              ?        
1 1 1 -22 1  26 o 70.61329 12.17704  19.10157       5.707386  28.87465       8.105977  9.493194       8.037384  90.66766 14.94881 50.55893 19.22639 40.10873       24.35407 
1 1 1 -22 1  27 o 70.56043 12.91877  18.76622       5.525860  29.87753       9.195714  12.48619       6.913275  86.10345 18.41476 55.01741 18.12388 31.08604       25.83754 
1 1 1 -22 1  28 o 40.10213 11.58243  5.135107       4.476610  7.732810       6.450256  2.721186       6.217899  44.23737 17.12129 35.96690 15.60361 8.270473       23.16487 
1 1 1 -22 2  1  o 34.04516 15.32865  -3.065274      6.563501  -3.065274      6.563501  0.000000       0.000000  34.04516 15.32865 ?        ?        ?              ?        
1 1 1 -22 2  2  o 205.1105 17.46996  130.8037       19.44847  126.9019       22.99335  140.6130       36.45773  202.3074 19.00396 207.9137 29.31974 -5.606323      34.93991 
1 1 1 -22 2  3  o 234.3429 14.76097  171.6336       20.53520  146.0074       28.52518  199.2016       29.58617  215.5564 22.12693 253.1293 19.54340 -37.57285      29.52195 
1 1 1 -22 2  4  o 118.5184 9.711349  42.26638       6.810457  34.57275       9.113518  51.99669       10.24905  106.3659 14.32640 130.6709 13.11470 -24.30499      19.42270 
1 1 1 -22 2  5  o 165.6655 12.98284  82.09729       12.54636  113.0497       19.72668  61.07180       16.25847  191.3133 17.24100 140.0178 19.41557 51.29549       25.96568 
1 1 1 -22 2  6  o 56.65914 10.45464  10.78539       3.727919  13.89325       4.745257  5.774879       6.025188  66.55668 12.37679 46.76160 16.85269 19.79508       20.90929 
1 1 1 -22 2  7  o 141.9554 14.12826  49.59776       8.224090  45.26097       8.717429  84.69283       24.79860  121.9700 11.95059 161.9409 25.60498 -39.97091      28.25653 
1 1 1 -22 2  8  o 201.3964 17.57212  126.9247       18.74628  122.2745       21.81235  140.0661       36.66780  197.9119 18.42826 204.8810 29.92519 -6.969086      35.14425 
1 1 1 -22 2  9  o 121.4154 19.99369  47.34985       8.705558  46.95244       9.080420  51.86719       30.61453  124.0327 12.24119 118.7981 38.06763 5.234612       39.98739 
1 1 1 -22 2  10 o 87.10291 19.48210  16.70570       5.430099  15.91110       5.533747  37.32356       28.18807  70.89379 13.54551 103.3120 36.53392 -32.41823      38.96419 
1 1 1 -22 2  11 o 62.60406 18.00154  7.827802       5.182155  7.942533       5.282275  4.887004       26.74315  50.57612 15.76310 74.63200 32.36891 -24.05589      36.00308 
1 1 1 -22 2  12 o 57.59135 17.82669  1.529579       5.002671  0.8910677      5.112315  15.93813       24.28530  34.88035 14.60275 80.30235 32.52574 -45.42200      35.65339 
1 1 1 -22 2  13 o 160.9907 21.19158  105.4145       16.16578  118.4413       18.56451  64.55048       32.88022  194.6221 15.94943 127.3593 39.26765 67.26277       42.38317 
1 1 1 -22 2  14 o 157.4865 19.35076  97.88023       15.01654  114.2262       17.91724  59.29622       27.52763  190.9616 15.68840 124.0113 35.37911 66.95030       38.70152 
1 1 1 -22 2  15 o 56.02824 15.41885  7.643763       6.572678  7.983388       7.438476  6.434296       14.03722  52.58604 18.74904 59.47044 24.48340 -6.884396      30.83770 
1 1 1 -22 2  16 o 109.0637 15.88313  42.39432       9.812286  48.65113       12.43448  32.06761       15.97467  123.6975 16.80817 94.42988 26.95516 29.26762       31.76626 
1 1 1 -22 2  17 o 173.5872 23.19658  101.7977       24.08174  101.7977       24.08174  0.000000       0.000000  173.5872 23.19658 ?        ?        ?              ?        
1 1 1 -22 2  18 o 51.72184 18.67208  7.793753       7.400902  7.793753       7.400902  0.000000       0.000000  51.72184 18.67208 ?        ?        ?              ?        
1 1 1 -22 2  19 o 49.19385 13.72405  5.359700       6.161652  8.778051       7.551914  -1.447429      10.65689  53.60752 18.91507 44.78019 19.89014 8.827332       27.44809 
1 1 1 -22 2  20 f 40.95086 17.50126  1.064996       7.600527  1.064996       7.600527  0.000000       0.000000  40.95086 17.50126 ?        ?        ?              ?        
1 1 1 -22 2  21 o 59.71998 13.94046  9.302769       7.751091  22.24218       9.708459  -13.44478      12.87242  79.54757 20.33036 39.89240 19.07937 39.65517       27.88093 
1 1 1 -22 2  22 o 50.77208 18.90948  7.645537       7.685908  7.645537       7.685908  0.000000       0.000000  50.77208 18.90948 ?        ?        ?              ?        
1 1 1 -22 2  23 o 49.10136 14.67289  3.764665       7.338740  0.8741041      9.553535  7.925721       11.46238  43.65798 19.13289 54.54475 22.25101 -10.88677      29.34579 
1 1 1 -22 2  24 o 37.08458 17.50520  -7.231058      10.15466  0.000000       0.000000  -7.231058      10.15466  ?        ?        37.08458 17.50520 ?              ?        
1 1 1 -22 2  25 o 52.01525 21.01922  8.873642       10.11650  0.000000       0.000000  8.873642       10.11650  ?        ?        52.01525 21.01922 ?              ?        
1 1 1 -22 2  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 2  27 o 43.27707 17.82561  6.230459       7.445497  0.000000       0.000000  6.230459       7.445497  ?        ?        43.27707 17.82561 ?              ?        
1 1 1 -22 3  1  o 171.0092 12.11995  83.43861       11.89020  60.04035       14.76978  126.5282       20.04327  139.3249 17.72552 202.6935 16.53417 -63.36856      24.23990 
1 1 1 -22 3  2  o 167.0814 11.99920  84.36121       11.72202  113.2373       17.88425  62.61312       15.52075  192.0485 15.57090 142.1143 18.26116 49.93417       23.99839 
1 1 1 -22 3  3  o 124.8986 14.06343  46.84432       8.587450  44.73098       9.719360  54.36529       18.33537  121.0897 13.42098 128.7075 24.71837 -7.617798      28.12686 
1 1 1 -22 3  4  o 105.2362 15.57699  35.91324       7.286942  36.13564       7.955279  34.75395       18.16262  108.9986 12.20361 101.4737 28.66431 7.524864       31.15398 
1 1 1 -22 3  5  o 127.9395 15.62322  41.23778       7.640097  37.97924       8.060096  70.08256       23.98073  111.7339 12.06172 144.1451 28.82456 -32.41127      31.24645 
1 1 1 -22 3  6  o 130.3386 17.61079  50.80288       10.93047  47.53045       12.16391  64.52822       24.91147  124.0218 16.39944 136.6554 31.17078 -12.63368      35.22157 
1 1 1 -22 3  7  o 57.37005 15.87631  7.889394       4.256640  8.431199       4.329847  -7.728050      23.24643  51.56669 13.77750 63.17341 28.60786 -11.60672      31.75262 
1 1 1 -22 3  8  o 154.9959 15.73053  79.69047       11.94093  81.95035       13.81272  73.00599       23.75579  163.3120 14.14213 146.6799 28.10336 16.63219       31.46107 
1 1 1 -22 3  9  o 97.51360 10.89653  28.92702       6.354770  28.92702       6.354770  0.000000       0.000000  97.51360 10.89653 ?        ?        ?              ?        
1 1 1 -22 3  10 o 219.8039 18.74734  152.3351       24.64457  152.3351       24.64457  0.000000       0.000000  219.8039 18.74734 ?        ?        ?              ?        
1 1 1 -22 3  11 o 116.2612 18.14550  44.32673       8.145886  44.05290       8.611447  46.65574       25.11448  119.9611 12.00299 112.5613 34.24858 7.399872       36.29100 
1 1 1 -22 3  12 o 96.20988 16.66406  34.15073       7.154895  35.65331       7.621278  22.98877       20.77203  107.8794 11.81253 84.54034 31.16452 23.33907       33.32812 
1 1 1 -22 3  13 o 195.0948 17.69518  125.7546       20.49100  115.7641       27.03533  139.2416       31.41199  186.7543 24.20553 203.4352 25.81802 -16.68088      35.39037 
1 1 1 -22 3  14 o 143.8874 18.29063  59.19262       9.655704  55.93850       10.17315  88.76195       30.66613  134.6256 12.63517 153.1491 34.32989 -18.52350      36.58126 
1 1 1 -22 3  15 o 149.5786 20.37718  86.54970       13.66481  90.98322       15.20264  67.90140       31.17916  170.3768 14.91977 128.7804 37.92517 41.59644       40.75436 
1 1 1 -22 3  16 o 158.9860 24.29987  106.0940       22.08538  123.3958       27.26279  73.06339       37.66894  190.8755 23.88217 127.0965 42.32701 63.77902       48.59973 
1 1 1 -22 3  17 o 59.94220 18.96512  3.163689       7.664926  2.684733       7.949966  9.485851       28.88355  44.26980 18.34386 75.61459 33.19949 -31.34480      37.93024 
1 1 1 -22 3  18 o 84.06854 19.24918  23.02684       9.510085  20.69569       10.66989  32.03492       20.97447  77.03824 22.04304 91.09885 31.56309 -14.06061      38.49836 
1 1 1 -22 3  19 o 56.02050 26.81258  -20.54005      25.52567  0.000000       0.000000  -20.54005      25.52567  ?        ?        56.02050 26.81258 ?              ?        
1 1 1 -22 3  20 o 47.20625 22.97998  -26.39876      20.79496  0.000000       0.000000  -26.39876      20.79496  ?        ?        47.20625 22.97998 ?              ?        
1 1 1 -22 3  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 3  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 3  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 3  24 o 72.74846 20.71656  20.39136       9.447528  20.39136       9.447528  0.000000       0.000000  72.74846 20.71656 ?        ?        ?              ?        
1 1 1 -22 3  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 3  26 o 102.4546 20.69737  43.43587       12.24561  43.43587       12.24561  0.000000       0.000000  102.4546 20.69737 ?        ?        ?              ?        
1 1 1 -22 3  27 o 33.64908 15.00558  0.7452188      6.127686  0.7452188      6.127686  0.000000       0.000000  33.64908 15.00558 ?        ?        ?              ?        
1 1 1 -22 4  1  o 298.1763 29.69088  388.6644       34.32072  210.6882       75.72837  434.6697       38.50183  221.7319 56.84081 374.6207 17.18475 -152.8888      59.38176 
1 1 1 -22 4  2  o 52.06005 13.84950  7.124654       5.193617  -2.838141      13.46831  8.864908       5.628968  50.75576 22.46108 53.36434 16.20910 -2.608578      27.69901 
1 1 1 -22 4  3  o 244.8790 16.19543  193.6880       19.72161  185.1255       40.75821  196.3055       22.53535  236.9907 28.75660 252.7673 14.90724 -15.77655      32.39086 
1 1 1 -22 4  4  o 260.8620 19.61971  224.7031       28.22737  218.5443       49.92665  227.5968       34.22193  253.4710 32.93502 268.2530 21.33111 -14.78203      39.23941 
1 1 1 -22 4  5  o 162.5082 15.22094  84.42828       13.62297  53.21696       18.38810  122.4018       20.28250  126.4514 25.19926 198.5650 17.07939 -72.11362      30.44189 
1 1 1 -22 4  6  o 47.55106 15.36316  -8.025469      9.910223  -2.025718      12.77270  -17.10072      15.70889  49.93488 21.99670 45.16722 21.45348 4.767658       30.72632 
1 1 1 -22 4  7  o 117.1587 16.02192  41.75236       10.80801  27.45010       13.66753  65.62345       17.65728  90.41592 24.61431 143.9015 20.51692 -53.48556      32.04385 
1 1 1 -22 4  8  o 57.69432 16.47552  6.252457       7.575348  6.206020       8.548678  6.422257       16.34688  51.62872 19.78165 63.75991 26.35256 -12.13120      32.95104 
1 1 1 -22 4  9  o 194.7718 15.93567  122.8149       18.49145  116.8765       26.85992  128.1651       25.49513  189.5238 23.69707 200.0197 21.31268 -10.49596      31.87133 
1 1 1 -22 4  10 o 103.8993 15.72015  33.60220       9.768223  33.60220       9.768223  0.000000       0.000000  103.8993 15.72015 ?        ?        ?              ?        
1 1 1 -22 4  11 o 150.7729 14.76202  66.81926       12.32118  57.42427       14.50678  91.14364       23.34231  134.7976 17.99461 166.7483 23.40648 -31.95071      29.52405 
1 1 1 -22 4  12 o 113.3049 18.23707  47.61435       11.29209  52.35571       13.19490  34.63890       21.82808  128.8390 17.12429 97.77093 32.20438 31.06805       36.47414 
1 1 1 -22 4  13 o 159.4657 17.85879  86.24562       15.96476  85.93224       20.13468  86.77621       26.19950  162.7208 20.68975 156.2105 29.11493 6.510315       35.71758 
1 1 1 -22 4  14 o 129.1140 18.09817  58.38229       12.20490  59.48804       14.34014  55.47631       23.24727  136.6338 17.54887 121.5941 31.65773 15.03962       36.19633 
1 1 1 -22 4  15 o 176.5265 22.69134  118.7929       22.70548  139.6175       30.54345  93.06973       33.94624  201.8355 25.30312 151.2174 37.67412 50.61816       45.38268 
1 1 1 -22 4  16 o 135.0668 31.58990  69.59712       25.06277  0.000000       0.000000  69.59712       25.06277  ?        ?        135.0668 31.58990 ?              ?        
1 1 1 -22 4  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 4  18 o 192.1291 26.12832  131.3628       30.02278  131.3628       30.02278  0.000000       0.000000  192.1291 26.12832 ?        ?        ?              ?        
1 1 1 -22 4  19 o 106.1024 19.38686  38.22724       11.84876  38.22724       11.84876  0.000000       0.000000  106.1024 19.38686 ?        ?        ?              ?        
1 1 1 -22 4  20 o 112.8004 18.36929  42.24826       12.39222  42.24826       12.39222  0.000000       0.000000  112.8004 18.36929 ?        ?        ?              ?        
1 1 1 -22 4  21 o 166.9598 22.93963  99.52199       22.90576  99.52199       22.90576  0.000000       0.000000  166.9598 22.93963 ?        ?        ?              ?        
1 1 1 -22 4  22 f 88.97865 17.54720  22.72877       7.443326  18.47526       8.042039  48.14682       19.65909  72.16579 18.53578 105.7915 29.80004 -33.62573      35.09441 
1 1 1 -22 4  23 o 79.64589 17.05357  26.17780       8.093859  26.97206       8.886289  22.31082       19.60763  87.31509 17.62451 71.97668 29.20057 15.33842       34.10714 
1 1 1 -22 4  24 o 40.12538 16.85982  2.949863       6.854694  2.949863       6.854694  0.000000       0.000000  40.12538 16.85982 ?        ?        ?              ?        
1 1 1 -22 4  25 o 74.03770 17.50291  24.48433       8.350178  22.60893       9.536941  30.64437       17.28434  73.85863 20.73855 74.21677 28.20143 -0.3581314     35.00583 
1 1 1 -22 4  26 o 72.03896 27.57478  32.27251       16.60088  0.000000       0.000000  32.27251       16.60088  ?        ?        72.03896 27.57478 ?              ?        
1 1 1 -22 4  27 o 47.46033 13.24612  9.849215       5.976187  12.45154       6.557605  -2.904557      14.51722  53.96442 17.64546 40.95624 19.76049 13.00818       26.49224 
1 1 1 -22 5  1  o 32.27417 9.782371  -5.382163      4.126291  4.074257       5.675676  -15.98383      6.009540  42.45377 16.15360 22.09457 11.03814 20.35920       19.56474 
1 1 1 -22 5  2  o 244.1633 20.50034  203.4460       25.69666  186.7728       49.69717  209.5304       30.02136  230.2209 36.09446 258.1056 19.44852 -27.88467      41.00068 
1 1 1 -22 5  3  o 61.20288 18.28205  5.614863       10.01095  -11.16351      24.58214  8.950788       10.96107  62.83476 28.82095 59.57101 22.50079 3.263752       36.56409 
1 1 1 -22 5  4  o 83.94051 18.73286  23.80418       10.79565  15.66812       17.46111  28.83870       13.73550  75.20979 28.40133 92.67123 24.43449 -17.46145      37.46572 
1 1 1 -22 5  5  o 305.9590 25.00837  336.5500       38.28672  311.5031       75.81052  345.1256       44.35950  284.1960 44.60312 327.7219 22.63263 -43.52588      50.01674 
1 1 1 -22 5  6  o 124.9793 17.92916  54.88831       12.59867  41.91798       20.66870  62.55672       15.89245  109.0447 30.49924 140.9139 18.85779 -31.86922      35.85833 
1 1 1 -22 5  7  o 91.81965 16.65340  28.56503       10.09430  12.10975       14.50496  44.01872       14.05659  67.72199 25.81039 115.9173 21.05153 -48.19531      33.30680 
1 1 1 -22 5  8  o 207.8799 16.30854  145.0403       19.10983  122.5790       31.07910  158.6947       24.23190  191.2782 27.16793 224.4816 18.04930 -33.20337      32.61708 
1 1 1 -22 5  9  o 96.07619 11.30182  18.80567       4.966800  13.75969       5.347775  50.48315       13.39911  65.56547 14.05992 126.5869 17.69868 -61.02144      22.60364 
1 1 1 -22 5  10 o 112.4576 13.28193  40.57349       6.981540  40.43061       7.841360  41.11992       15.33460  114.9405 11.40702 109.9746 23.98996 4.965813       26.56385 
1 1 1 -22 5  11 o 108.7291 12.95827  36.23289       6.254889  35.17983       6.874167  41.30016       15.07926  107.3006 10.71203 110.1577 23.59913 -2.857132      25.91653 
1 1 1 -22 5  12 o 152.7078 13.11329  62.91626       10.36271  34.36435       12.35157  130.7863       19.04335  101.2281 21.08669 204.1875 15.59438 -102.9594      26.22657 
1 1 1 -22 5  13 o 54.43099 14.96617  9.583681       5.023481  9.583681       5.023481  0.000000       0.000000  54.43099 14.96617 ?        ?        ?              ?        
1 1 1 -22 5  14 o 103.4332 11.80051  33.00924       7.299734  33.00924       7.299734  0.000000       0.000000  103.4332 11.80051 ?        ?        ?              ?        
1 1 1 -22 5  15 o 40.30101 15.30809  3.896558       5.091535  3.896558       5.091535  0.000000       0.000000  40.30101 15.30809 ?        ?        ?              ?        
1 1 1 -22 5  16 o 122.7071 16.29084  48.12368       11.95528  48.12368       11.95528  0.000000       0.000000  122.7071 16.29084 ?        ?        ?              ?        
1 1 1 -22 5  17 o 107.3893 11.21803  35.68139       7.204834  35.68139       7.204834  0.000000       0.000000  107.3893 11.21803 ?        ?        ?              ?        
1 1 1 -22 5  18 o 55.83426 18.24123  10.14188       7.008451  10.14188       7.008451  0.000000       0.000000  55.83426 18.24123 ?        ?        ?              ?        
1 1 1 -22 5  19 o 100.5531 18.24612  38.86956       9.958389  40.25083       11.12875  33.31924       22.30832  111.1588 16.74003 89.94747 32.42614 21.21133       36.49224 
1 1 1 -22 5  20 o 42.35313 17.55846  2.803883       7.289034  2.803883       7.289034  0.000000       0.000000  42.35313 17.55846 ?        ?        ?              ?        
1 1 1 -22 5  21 o 74.36504 16.74175  13.47976       6.793763  8.720106       7.420912  38.12251       16.88550  52.22581 18.71558 96.50426 27.76457 -44.27845      33.48349 
1 1 1 -22 5  22 o 117.8867 17.17257  52.75191       11.28364  49.41742       14.00894  58.91106       19.03929  116.1819 20.93127 119.5915 27.22994 -3.409554      34.34513 
1 1 1 -22 5  23 o 122.3450 18.00969  62.01319       12.37500  62.68659       15.35838  60.76682       20.89466  131.1305 19.58373 113.5595 30.23034 17.57097       36.01939 
1 1 1 -22 5  24 o 45.20599 14.92176  -0.5240322     6.502639  -2.035579      6.957211  9.922178       18.28958  33.69878 15.41111 56.71319 25.55647 -23.01441      29.84352 
1 1 1 -22 5  25 o 82.06950 30.12697  43.22380       19.38300  0.000000       0.000000  43.22380       19.38300  ?        ?        82.06950 30.12697 ?              ?        
1 1 1 -22 5  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 6  1  o 166.6668 11.10396  86.20845       10.62585  57.56223       14.42048  120.2401       15.71763  135.4788 17.79762 197.8548 13.28294 -62.37605      22.20792 
1 1 1 -22 6  2  o 149.0376 13.31539  71.09013       11.66037  78.85555       15.75544  61.68583       17.33849  159.0492 16.56353 139.0261 20.85301 20.02309       26.63078 
1 1 1 -22 6  3  o 207.5452 12.02442  134.6477       14.91864  139.6138       21.16210  129.7411       21.03476  211.4938 16.73072 203.5966 17.27511 7.897186       24.04883 
1 1 1 -22 6  4  o 251.8996 13.31177  206.5522       19.29149  169.3160       29.77055  233.5065       25.32904  229.5142 21.68857 274.2849 15.44083 -44.77068      26.62354 
1 1 1 -22 6  5  o 50.90990 12.52563  7.778384       4.704883  10.04252       5.395092  0.5888773      9.613849  55.99091 15.55472 45.82891 19.63711 10.16200       25.05125 
1 1 1 -22 6  6  o 118.3687 11.37578  42.28163       7.919333  34.68812       10.20429  53.78163       12.55770  105.4135 16.18603 131.3240 15.98895 -25.91051      22.75157 
1 1 1 -22 6  7  o 87.12627 12.98132  24.93237       6.125382  25.68490       7.296284  23.13572       11.27383  91.27488 13.36608 82.97765 22.25773 8.297226       25.96264 
1 1 1 -22 6  8  o 133.6522 11.36565  55.55516       9.034565  48.05386       12.30667  64.32323       13.30529  123.7166 16.63284 143.5878 15.49390 -19.87122      22.73130 
1 1 1 -22 6  9  o 100.1318 24.66696  34.57432       14.67525  34.57432       14.67525  0.000000       0.000000  100.1318 24.66696 ?        ?        ?              ?        
1 1 1 -22 6  10 o 149.2353 10.97226  67.64072       9.347898  62.93844       11.45229  77.02808       16.18116  142.5537 13.43283 155.9169 17.35283 -13.36317      21.94451 
1 1 1 -22 6  11 o 183.2152 14.21149  110.2656       15.28755  97.45627       22.90471  120.5560       20.52951  171.8544 22.28527 194.5761 17.64179 -22.72176      28.42299 
1 1 1 -22 6  12 o 199.7838 15.02988  134.7187       17.26188  112.3221       26.70017  150.8024       22.62646  182.1327 24.51206 217.4350 17.39966 -35.30231      30.05976 
1 1 1 -22 6  13 o 66.22075 12.69804  14.36040       4.196478  14.71275       4.528716  12.21989       11.16215  69.18456 10.94510 63.25694 22.91651 5.927612       25.39609 
1 1 1 -22 6  14 o 111.0068 13.36795  43.12469       7.534953  46.53211       8.950701  34.83583       13.96020  122.5039 12.21690 99.50980 23.78142 22.99406       26.73590 
1 1 1 -22 6  15 o 42.14237 15.03357  5.005103       4.783057  5.005103       4.783057  0.000000       0.000000  42.14237 15.03357 ?        ?        ?              ?        
1 1 1 -22 6  16 f 67.45751 13.35800  14.71375       5.198472  14.71375       5.198472  0.000000       0.000000  67.45751 13.35800 ?        ?        ?              ?        
1 1 1 -22 6  17 o 108.4057 16.77367  38.04581       10.87493  38.04581       10.87493  0.000000       0.000000  108.4057 16.77367 ?        ?        ?              ?        
1 1 1 -22 6  18 o 125.8844 18.05043  52.29128       13.58958  52.29128       13.58958  0.000000       0.000000  125.8844 18.05043 ?        ?        ?              ?        
1 1 1 -22 6  19 o 109.2263 17.09369  39.33680       11.16630  39.33680       11.16630  0.000000       0.000000  109.2263 17.09369 ?        ?        ?              ?        
1 1 1 -22 6  20 o 64.70340 14.80694  13.98737       6.336733  11.14856       7.864668  19.24067       10.69862  57.27401 19.34115 72.13278 22.42549 -14.85877      29.61389 
1 1 1 -22 6  21 o 34.95326 16.47840  -7.077443      8.946961  0.000000       0.000000  -7.077443      8.946961  ?        ?        34.95326 16.47840 ?              ?        
1 1 1 -22 6  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 6  23 o 51.48614 21.13948  8.462305       10.42982  0.000000       0.000000  8.462305       10.42982  ?        ?        51.48614 21.13948 ?              ?        
1 1 1 -22 6  24 o 76.45874 24.40814  27.95252       12.59501  0.000000       0.000000  27.95252       12.59501  ?        ?        76.45874 24.40814 ?              ?        
1 1 1 -22 6  25 o 53.39332 21.56405  12.98323       10.64132  0.000000       0.000000  12.98323       10.64132  ?        ?        53.39332 21.56405 ?              ?        
1 1 1 -22 6  26 o 49.64467 20.63281  11.60835       10.10105  0.000000       0.000000  11.60835       10.10105  ?        ?        49.64467 20.63281 ?              ?        
1 1 1 -22 7  1  o 41.35075 11.94348  1.358105       4.225635  -0.2649379     4.923690  5.895798       8.232718  32.35300 13.96036 50.34849 19.38287 -17.99549      23.88697 
1 1 1 -22 7  2  o 62.91586 13.43236  12.62590       5.366351  12.15883       6.811002  13.39048       8.714293  61.30561 17.63230 64.52609 20.26857 -3.220478      26.86471 
1 1 1 -22 7  3  o 240.3744 24.57889  191.2289       35.33433  191.2289       35.33433  0.000000       0.000000  240.3744 24.57889 ?        ?        ?              ?        
1 1 1 -22 7  4  o 90.98712 13.14426  25.63005       6.440483  23.34246       7.659559  31.15037       11.89862  85.33534 15.58239 96.63891 21.17252 -11.30357      26.28852 
1 1 1 -22 7  5  o 58.39095 12.60979  11.78762       5.400488  16.28549       6.233987  -1.739993      10.81118  71.08393 15.12831 45.69796 20.17823 25.38597       25.21957 
1 1 1 -22 7  6  o 119.6662 10.80892  41.89876       7.436367  35.05626       9.107381  55.58620       12.88093  106.2367 14.33418 133.0958 16.18216 -26.85917      21.61784 
1 1 1 -22 7  7  o 160.8361 11.88169  81.59725       11.42830  81.00452       16.05487  82.20608       16.27141  160.2708 16.74967 161.4015 16.85665 -1.130768      23.76338 
1 1 1 -22 7  8  o 98.19437 14.73410  30.09616       8.652798  30.09616       8.652798  0.000000       0.000000  98.19437 14.73410 ?        ?        ?              ?        
1 1 1 -22 7  9  o 155.5358 10.98909  75.26481       10.17034  66.77212       13.65581  85.84275       15.24036  145.7175 15.66966 165.3541 15.41112 -19.63661      21.97819 
1 1 1 -22 7  10 f 117.7148 21.22258  46.52132       14.39123  0.000000       0.000000  46.52132       14.39123  ?        ?        117.7148 21.22258 ?              ?        
1 1 1 -22 7  11 o 292.7868 24.49227  345.2303       33.37675  263.0850       63.56498  376.4998       39.21822  244.9980 45.04173 340.5757 19.25431 -95.57770      48.98454 
1 1 1 -22 7  12 o 84.42632 13.43617  25.24705       5.883264  26.90343       6.713593  19.76570       12.21286  93.22926 12.04083 75.62337 24.02376 17.60589       26.87234 
1 1 1 -22 7  13 o 252.8233 20.57306  230.5322       27.62354  232.5449       51.50743  229.7196       32.72829  242.6105 35.49883 263.0362 20.80471 -20.42563      41.14611 
1 1 1 -22 7  14 o 50.55867 12.07876  5.583183       4.448862  1.368202       5.430534  14.18511       7.757875  36.20425 15.09448 64.91309 18.86115 -28.70884      24.15752 
1 1 1 -22 7  15 o 140.7086 19.21618  65.38129       16.17089  65.38129       16.17089  0.000000       0.000000  140.7086 19.21618 ?        ?        ?              ?        
1 1 1 -22 7  16 o 92.56666 11.13771  26.57446       6.165905  26.57446       6.165905  0.000000       0.000000  92.56666 11.13771 ?        ?        ?              ?        
1 1 1 -22 7  17 o 169.0901 23.02565  100.1551       23.28500  100.1551       23.28500  0.000000       0.000000  169.0901 23.02565 ?        ?        ?              ?        
1 1 1 -22 7  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 7  19 o 133.0939 17.64916  59.60137       14.04846  0.000000       0.000000  59.60137       14.04846  ?        ?        133.0939 17.64916 ?              ?        
1 1 1 -22 7  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 7  21 o 92.50909 21.37821  32.74398       11.59038  0.000000       0.000000  32.74398       11.59038  ?        ?        92.50909 21.37821 ?              ?        
1 1 1 -22 7  22 o 129.3708 17.76757  60.40329       13.74709  0.000000       0.000000  60.40329       13.74709  ?        ?        129.3708 17.76757 ?              ?        
1 1 1 -22 7  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 7  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 7  25 o 47.03539 18.52936  9.272937       7.663861  0.000000       0.000000  9.272937       7.663861  ?        ?        47.03539 18.52936 ?              ?        
1 1 1 -22 8  1  o 53.17000 12.12985  8.923771       4.531250  11.28232       5.834565  5.339274       7.192833  58.93829 16.09775 47.40171 18.14926 11.53657       24.25970 
1 1 1 -22 8  2  o 54.30092 12.71832  9.101420       4.619054  9.496226       5.548108  8.209658       8.338301  54.39663 15.99199 54.20520 19.78078 0.1914253      25.43665 
1 1 1 -22 8  3  f 65.51781 12.68378  14.45396       5.110647  16.17853       6.470080  11.59282       8.333718  70.54723 15.73532 60.48841 19.89757 10.05882       25.36757 
1 1 1 -22 8  4  o 93.25107 12.52540  29.06774       6.717703  40.94721       9.501613  17.19501       9.498919  114.7942 13.83985 71.70798 20.88064 43.08617       25.05079 
1 1 1 -22 8  5  o 272.6902 15.19487  242.4725       21.57352  245.4504       42.21950  241.4202       25.09747  267.7725 26.36337 277.6080 15.11651 -9.835510      30.38973 
1 1 1 -22 8  6  o 83.53867 11.48999  18.96481       5.409336  11.09691       6.482547  37.00375       9.815707  58.45101 17.31454 108.6263 15.10915 -50.17532      22.97998 
1 1 1 -22 8  7  o 77.76987 12.98919  19.23746       5.701800  17.19904       6.989088  23.29395       9.859362  72.39230 16.50890 83.14745 20.05821 -10.75514      25.97837 
1 1 1 -22 8  8  o 82.27935 15.02118  21.84436       7.119277  21.84436       7.119277  0.000000       0.000000  82.27935 15.02118 ?        ?        ?              ?        
1 1 1 -22 8  9  o 158.0187 10.83528  81.84470       9.734699  65.62986       15.31535  92.83638       12.60964  142.8371 17.92832 173.2004 12.17328 -30.36327      21.67056 
1 1 1 -22 8  10 o 50.91723 12.20337  4.966880       4.572070  0.3633008      5.519519  15.03169       8.161242  34.91621 14.91797 66.91825 19.31693 -32.00204      24.40675 
1 1 1 -22 8  11 o 143.4955 17.26695  74.40788       10.95304  66.04540       24.75528  76.44345       12.21358  130.4747 31.97412 156.5163 13.04780 -26.04163      34.53389 
1 1 1 -22 8  12 o 107.4285 9.354365  35.05079       5.912159  28.09991       7.685309  45.12772       9.253493  94.63815 13.57841 120.2188 12.87025 -25.58062      18.70873 
1 1 1 -22 8  13 o 108.6717 8.950315  36.23388       5.753953  32.57414       7.493377  41.49221       8.982081  102.2509 12.25361 115.0924 13.04920 -12.84147      17.90063 
1 1 1 -22 8  14 o 103.7162 12.12777  33.55157       7.522704  33.55157       7.522704  0.000000       0.000000  103.7162 12.12777 ?        ?        ?              ?        
1 1 1 -22 8  15 o 48.39663 14.52152  7.596369       4.538183  7.596369       4.538183  0.000000       0.000000  48.39663 14.52152 ?        ?        ?              ?        
1 1 1 -22 8  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 8  17 o 135.3607 14.29150  58.94976       11.56955  0.000000       0.000000  58.94976       11.56955  ?        ?        135.3607 14.29150 ?              ?        
1 1 1 -22 8  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 8  19 o 47.89532 17.79428  7.060832       6.797849  7.060832       6.797849  0.000000       0.000000  47.89532 17.79428 ?        ?        ?              ?        
1 1 1 -22 8  20 o 120.0842 17.37899  50.43614       12.48121  50.43614       12.48121  0.000000       0.000000  120.0842 17.37899 ?        ?        ?              ?        
1 1 1 -22 8  21 o 52.57795 11.79006  9.891309       4.373899  6.049750       6.223182  13.64152       6.148744  44.09622 16.88213 61.05968 16.46256 -16.96346      23.58012 
1 1 1 -22 8  22 o 113.0662 13.40115  43.80983       9.061937  0.000000       0.000000  43.80983       9.061937  ?        ?        113.0662 13.40115 ?              ?        
1 1 1 -22 8  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 8  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 9  1  o 115.7147 14.04516  41.83608       9.719890  41.83608       9.719890  0.000000       0.000000  115.7147 14.04516 ?        ?        ?              ?        
1 1 1 -22 9  2  o 96.98679 13.99152  29.38464       8.115660  29.38464       8.115660  0.000000       0.000000  96.98679 13.99152 ?        ?        ?              ?        
1 1 1 -22 9  3  o 126.3267 11.45416  49.51465       8.558846  58.98288       13.32874  42.87122       11.16480  136.3145 16.34936 116.3388 16.04650 19.97577       22.90833 
1 1 1 -22 9  4  o 132.0499 11.21686  54.86456       8.732167  57.21361       13.64145  53.23383       11.36595  133.8677 17.03877 130.2322 14.59288 3.635529       22.43372 
1 1 1 -22 9  5  o 118.3510 10.62551  43.98668       7.503924  48.27914       10.92547  40.15357       10.32433  123.9121 14.74279 112.7899 15.30543 11.12223       21.25103 
1 1 1 -22 9  6  o 105.6816 10.44794  35.17245       6.553497  29.91635       9.115508  40.79572       9.428505  97.16810 15.68595 114.1952 13.80540 -17.02706      20.89589 
1 1 1 -22 9  7  f 129.8043 10.62594  54.19170       8.067292  46.08905       12.07216  60.72975       10.84414  119.9977 16.82153 139.6108 12.98762 -19.61308      21.25188 
1 1 1 -22 9  8  o 65.17903 12.33485  14.68183       5.126287  18.90772       6.724192  8.817249       7.921356  76.09673 15.30537 54.26133 19.34786 21.83540       24.66970 
1 1 1 -22 9  9  o 150.4398 10.45577  73.16466       9.080796  63.96920       14.24900  79.45349       11.78374  141.0482 16.89160 159.8315 12.32748 -18.78334      20.91155 
1 1 1 -22 9  10 o 34.35559 10.75469  -0.5400109     3.951838  0.3584273      4.565477  -3.224554      7.891822  31.92526 13.60198 36.78592 16.66252 -4.860664      21.50937 
1 1 1 -22 9  11 o 112.9617 10.11302  40.48598       6.806262  38.35551       9.873605  42.41499       9.395220  109.7959 15.03638 116.1276 13.52774 -6.331741      20.22603 
1 1 1 -22 9  12 o 81.09116 31.56635  23.81505       22.02321  23.81505       22.02321  0.000000       0.000000  81.09116 31.56635 ?        ?        ?              ?        
1 1 1 -22 9  13 o 117.6673 13.56257  43.77240       9.544302  43.77240       9.544302  0.000000       0.000000  117.6673 13.56257 ?        ?        ?              ?        
1 1 1 -22 9  14 o 78.14340 26.92649  22.95300       15.25472  22.95300       15.25472  0.000000       0.000000  78.14340 26.92649 ?        ?        ?              ?        
1 1 1 -22 9  15 o 49.19403 19.37916  6.106997       8.382711  6.106997       8.382711  0.000000       0.000000  49.19403 19.37916 ?        ?        ?              ?        
1 1 1 -22 9  16 o 70.64274 20.55791  18.03049       9.210066  18.03049       9.210066  0.000000       0.000000  70.64274 20.55791 ?        ?        ?              ?        
1 1 1 -22 9  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 9  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 9  19 o 98.75466 11.55592  34.89637       6.400014  29.39161       9.877234  38.88006       8.402523  88.80171 19.16043 108.7076 12.92419 -19.90590      23.11183 
1 1 1 -22 9  20 o 82.51945 16.03706  24.53934       7.629440  0.000000       0.000000  24.53934       7.629440  ?        ?        82.51945 16.03706 ?              ?        
1 1 1 -22 9  21 f 25.48547 12.14688  -4.953046      5.124297  -4.953046      5.124297  0.000000       0.000000  25.48547 12.14688 ?        ?        ?              ?        
1 1 1 -22 9  22 o 51.79815 12.95424  9.688986       4.002655  9.688986       4.002655  0.000000       0.000000  51.79815 12.95424 ?        ?        ?              ?        
1 1 1 -22 9  23 o 51.16584 15.12200  10.32989       4.949289  0.000000       0.000000  10.32989       4.949289  ?        ?        51.16584 15.12200 ?              ?        
1 1 1 -22 10 1  o 212.4238 10.94692  140.8172       13.59772  155.3146       22.03107  131.8960       17.28229  220.0480 16.74063 204.7996 14.10996 15.24847       21.89383 
1 1 1 -22 10 2  o 89.20717 13.76954  24.96978       7.346244  24.96978       7.346244  0.000000       0.000000  89.20717 13.76954 ?        ?        ?              ?        
1 1 1 -22 10 3  f 126.1842 17.57117  51.46107       13.26025  51.46107       13.26025  0.000000       0.000000  126.1842 17.57117 ?        ?        ?              ?        
1 1 1 -22 10 4  o 249.4851 18.72773  223.3019       21.07712  210.2412       47.66668  226.4763       23.49924  231.2933 34.45924 267.6770 14.67900 -36.38373      37.45547 
1 1 1 -22 10 5  o 133.8678 11.20967  56.14044       8.713872  61.71317       14.37754  52.90493       10.95523  138.1538 17.40106 129.5819 14.13614 8.571869       22.41935 
1 1 1 -22 10 6  o 107.1041 19.06593  48.73999       9.689390  26.00778       30.10196  51.36753       10.23406  86.23410 35.71054 127.9741 13.37149 -41.73997      38.13187 
1 1 1 -22 10 7  o 165.4991 11.18951  86.73682       10.70901  91.22588       17.67679  84.13392       13.46030  167.5332 17.64234 163.4651 13.76840 4.068085       22.37903 
1 1 1 -22 10 8  o 84.29901 12.24725  23.00336       5.906071  18.87087       7.640570  29.13821       9.309399  74.94457 17.38363 93.65344 17.25661 -18.70887      24.49451 
1 1 1 -22 10 9  f 105.7367 15.49737  35.80249       9.800095  35.80249       9.800095  0.000000       0.000000  105.7367 15.49737 ?        ?        ?              ?        
1 1 1 -22 10 10 o 124.8490 23.09555  71.90240       12.16298  46.37526       55.03357  73.21332       12.47138  97.55176 44.11085 152.1462 13.70588 -54.59447      46.19110 
1 1 1 -22 10 11 o 123.6669 24.24671  47.85735       10.21376  96.26688       45.26139  45.25991       10.48419  128.4023 46.19902 118.9314 14.73981 9.470901       48.49342 
1 1 1 -22 10 12 o 122.8946 41.69406  79.86925       36.54971  79.86925       36.54971  0.000000       0.000000  122.8946 41.69406 ?        ?        ?              ?        
1 1 1 -22 10 13 o 66.68987 31.19419  -1.720642      30.98578  -1.720642      30.98578  0.000000       0.000000  66.68987 31.19419 ?        ?        ?              ?        
1 1 1 -22 10 14 o 99.00572 19.53040  30.81812       8.991637  57.23059       24.83036  26.83185       9.646330  110.6755 34.12398 87.33592 19.00791 23.33960       39.06081 
1 1 1 -22 10 15 o 92.76888 28.93333  37.29581       17.79303  37.29581       17.79303  0.000000       0.000000  92.76888 28.93333 ?        ?        ?              ?        
1 1 1 -22 10 16 o 65.22418 21.48614  16.06743       9.716244  16.06743       9.716244  0.000000       0.000000  65.22418 21.48614 ?        ?        ?              ?        
1 1 1 -22 10 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 10 18 o 24.66613 11.78572  -5.413483      4.887330  0.000000       0.000000  -5.413483      4.887330  ?        ?        24.66613 11.78572 ?              ?        
1 1 1 -22 10 19 o 36.38797 10.22596  2.856259       3.668882  -2.521993      5.979096  6.104289       4.646489  30.49138 14.06884 42.28456 14.84415 -11.79318      20.45192 
1 1 1 -22 10 20 o 70.67460 14.23695  18.08448       5.809607  0.000000       0.000000  18.08448       5.809607  ?        ?        70.67460 14.23695 ?              ?        
1 1 1 -22 10 21 o 34.14223 9.824633  2.899965       3.217554  4.460437       4.454556  1.197718       4.652514  37.09259 14.26351 31.19188 13.51466 5.900715       19.64927 
1 1 1 -22 11 1  o 81.96696 11.00574  21.97814       5.184160  20.62606       7.020363  23.59964       7.688067  79.22925 15.37043 84.70467 15.75611 -5.475418      22.01148 
1 1 1 -22 11 2  o 71.81827 14.80942  20.73299       6.724041  -8.431263      21.52094  23.88799       7.078408  56.59491 26.31314 87.04163 13.59760 -30.44672      29.61885 
1 1 1 -22 11 3  o 109.0597 19.27849  47.28045       9.083997  37.56339       29.03433  48.33484       9.564159  94.00021 36.34055 124.1192 12.88432 -30.11902      38.55698 
1 1 1 -22 11 4  o 90.24715 33.79148  33.15760       24.60862  33.15760       24.60862  0.000000       0.000000  90.24715 33.79148 ?        ?        ?              ?        
1 1 1 -22 11 5  o 76.75832 31.97477  18.42847       24.33804  18.42847       24.33804  0.000000       0.000000  76.75832 31.97477 ?        ?        ?              ?        
1 1 1 -22 11 6  o 115.1724 12.99024  41.75582       8.947713  0.000000       0.000000  41.75582       8.947713  ?        ?        115.1724 12.99024 ?              ?        
1 1 1 -22 11 7  o 59.72039 17.02253  12.01080       6.375598  0.000000       0.000000  12.01080       6.375598  ?        ?        59.72039 17.02253 ?              ?        
1 1 1 -22 11 8  o 56.90715 17.62254  6.530459       6.661891  -9.516968      30.56943  7.330583       6.825952  64.26399 30.34629 49.55031 17.92537 14.71368       35.24509 
1 1 1 -22 11 9  o 38.03666 12.36017  -1.724720      4.619277  -2.056295      12.00582  -1.667107      5.004528  46.05323 20.73373 30.02010 13.46132 16.03313       24.72034 
1 1 1 -22 11 10 o 67.89104 21.38493  9.427326       5.868432  19.31204       52.97319  9.304509       5.904777  82.88696 39.37729 52.89512 16.69401 29.99184       42.76986 
1 1 1 -22 11 11 o 97.22322 22.79958  34.27751       8.193127  55.94413       65.69570  33.93520       8.257595  91.51030 43.58168 102.9361 13.41342 -11.42584      45.59915 
1 1 1 -22 11 12 o 126.9848 13.49081  51.96835       10.24557  0.000000       0.000000  51.96835       10.24557  ?        ?        126.9848 13.49081 ?              ?        
1 1 1 -22 11 13 o 70.42043 21.51850  5.750691       5.905962  64.35244       35.90282  4.120838       5.987528  99.49429 39.81054 41.34657 16.34943 58.14772       43.03700 
1 1 1 -22 11 14 o 58.29142 16.80070  10.14152       5.216753  -10.45521      35.31683  10.60095       5.274614  61.31554 29.87005 55.26730 15.38944 6.048233       33.60141 
1 1 1 -22 11 15 o 54.14442 26.12557  -8.860776      25.38766  -8.860776      25.38766  0.000000       0.000000  54.14442 26.12557 ?        ?        ?              ?        
1 1 1 -22 11 16 o 46.10730 14.02863  4.776999       4.113730  4.625834       17.14241  4.786237       4.237555  53.07231 24.23997 39.14229 14.12918 13.93002       28.05726 
1 1 1 -22 11 17 o 88.37975 21.88396  32.85014       11.50607  32.85014       11.50607  0.000000       0.000000  88.37975 21.88396 ?        ?        ?              ?        
1 1 1 -22 11 18 o 33.65594 13.66475  2.679297       4.297451  0.000000       0.000000  2.679297       4.297451  ?        ?        33.65594 13.66475 ?              ?        
1 1 1 -22 11 19 o 56.18393 14.71183  11.93339       5.001760  0.000000       0.000000  11.93339       5.001760  ?        ?        56.18393 14.71183 ?              ?        
1 1 1 -22 11 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 12 1  o 61.19555 13.30464  12.96369       5.389955  10.84341       8.203267  14.57443       7.149930  57.29762 19.74551 65.09348 17.83728 -7.795860      26.60928 
1 1 1 -22 12 2  o 110.2671 16.04032  39.67556       10.57805  39.67556       10.57805  0.000000       0.000000  110.2671 16.04032 ?        ?        ?              ?        
1 1 1 -22 12 3  o 100.1444 10.96684  33.80543       6.145185  28.35081       9.536934  37.67807       8.035809  90.95953 18.16716 109.3293 12.28986 -18.36975      21.93368 
1 1 1 -22 12 4  o 129.2840 12.86617  57.61670       9.292723  50.04444       14.59255  62.78228       12.05253  118.8770 21.30789 139.6909 14.42660 -20.81388      25.73233 
1 1 1 -22 12 5  o 107.8256 21.08405  41.34914       13.10916  41.34914       13.10916  0.000000       0.000000  107.8256 21.08405 ?        ?        ?              ?        
1 1 1 -22 12 6  o 85.02192 21.78484  26.43996       11.12738  26.43996       11.12738  0.000000       0.000000  85.02192 21.78484 ?        ?        ?              ?        
1 1 1 -22 12 7  o 97.88802 15.00934  28.92698       7.991134  53.63928       15.41802  19.85008       9.344172  121.6801 21.99629 74.09599 20.42753 47.58408       30.01867 
1 1 1 -22 12 8  f 50.98914 12.82489  8.566312       4.906747  3.471879       9.648854  10.34329       5.698606  46.92619 19.87512 55.05210 16.21390 -8.125912      25.64977 
1 1 1 -22 12 9  o 35.72160 15.42572  0.5651386      6.020870  0.000000       0.000000  0.5651386      6.020870  ?        ?        35.72160 15.42572 ?              ?        
1 1 1 -22 12 10 o 54.43541 17.97185  4.491622       4.964267  7.176156       36.00223  4.439591       5.012144  68.64108 32.56667 40.22974 15.21054 28.41134       35.94369 
1 1 1 -22 12 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 12 12 o 37.77399 14.64061  3.712407       4.721726  0.000000       0.000000  3.712407       4.721726  ?        ?        37.77399 14.64061 ?              ?        
1 1 1 -22 12 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 12 14 o 48.75535 15.44761  5.993843       4.985332  -21.80708      35.26323  6.560828       5.035913  53.55621 26.75330 43.95449 15.45238 9.601715       30.89523 
1 1 1 -22 12 15 o 73.59743 33.93310  53.54610       34.68777  53.54610       34.68777  0.000000       0.000000  73.59743 33.93310 ?        ?        ?              ?        
1 1 1 -22 12 16 f 53.24328 24.92819  9.910187       19.86850  9.910187       19.86850  0.000000       0.000000  53.24328 24.92819 ?        ?        ?              ?        
1 1 1 -22 12 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 12 18 o 40.94715 18.14728  4.357973       8.823474  4.357973       8.823474  0.000000       0.000000  40.94715 18.14728 ?        ?        ?              ?        
1 1 1 -22 13 1  o 44.46847 12.17715  4.770956       4.707648  8.258714       7.027031  1.931006       6.340944  50.52275 18.20081 38.41419 16.18217 12.10856       24.35430 
1 1 1 -22 13 2  o 95.79454 12.33318  31.83837       6.671095  30.90737       10.76675  32.41851       8.499116  92.11428 20.10812 99.47480 14.28612 -7.360519      24.66637 
1 1 1 -22 13 3  o 138.0695 11.01907  63.51574       8.880076  63.74126       14.10889  63.36780       11.42742  136.6496 17.26387 139.4895 13.69810 -2.839920      22.03813 
1 1 1 -22 13 4  o 94.83163 12.21514  31.85275       6.432858  28.17674       10.52224  34.04669       8.128928  87.24740 20.51112 102.4159 13.27149 -15.16848      24.43028 
1 1 1 -22 13 5  o 55.20598 13.47105  5.824875       5.438997  21.61148       10.47628  -0.3839911E-03 6.363859  74.85046 21.96672 35.56150 15.59935 39.28896       26.94210 
1 1 1 -22 13 6  o 126.5626 10.74524  54.17289       7.908263  50.65020       12.39882  56.58884       10.26804  121.2521 17.09798 131.8732 13.01922 -10.62107      21.49048 
1 1 1 -22 13 7  o 91.99855 20.61147  31.90534       11.05931  31.90534       11.05931  0.000000       0.000000  91.99855 20.61147 ?        ?        ?              ?        
1 1 1 -22 13 8  o 61.43753 28.89624  6.046447       27.22034  6.046447       27.22034  0.000000       0.000000  61.43753 28.89624 ?        ?        ?              ?        
1 1 1 -22 13 9  o 60.57696 16.23117  13.21779       5.999192  0.000000       0.000000  13.21779       5.999192  ?        ?        60.57696 16.23117 ?              ?        
1 1 1 -22 13 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -22 13 11 o 52.69766 14.32202  10.18116       4.633986  -47.08748      36.82707  11.10250       4.671114  49.36846 24.99831 56.02686 13.98447 -6.658394      28.64404 
1 1 1 -22 13 12 o 49.21340 15.45577  6.431949       4.926667  3.057397       28.44255  6.536328       5.002281  55.03845 26.81077 43.38834 15.38527 11.65011       30.91155 
1 1 1 -22 13 13 o 38.78437 14.81324  4.756730       4.784223  0.000000       0.000000  4.756730       4.784223  ?        ?        38.78437 14.81324 ?              ?        
1 1 1 -22 13 14 o 71.21472 16.71731  24.59294       7.082028  34.53983       25.51124  23.76238       7.371772  63.64672 29.25497 78.78273 16.18706 -15.13601      33.43463 
1 1 1 -22 13 15 o 47.84296 23.34678  2.789574       21.83945  2.789574       21.83945  0.000000       0.000000  47.84296 23.34678 ?        ?        ?              ?        
1 1 1 -22 14 1  o 45.05514 11.36687  6.276102       4.730874  -6.745284      8.973801  11.28804       5.567377  34.23668 16.24807 55.87361 15.90042 -21.63693      22.73374 
1 1 1 -22 14 2  o 58.69042 13.93922  12.10742       5.639156  18.82419       9.564140  8.527998       6.981876  67.99754 21.21358 49.38331 18.08844 18.61422       27.87844 
1 1 1 -22 14 3  o 138.1468 11.68470  67.56696       9.346799  67.84769       15.07063  67.39149       11.91519  135.4826 18.59952 140.8110 14.14875 -5.328369      23.36940 
1 1 1 -22 14 4  o 54.63489 13.36643  8.213792       5.557554  20.73530       9.609124  1.920033       6.812564  71.13909 21.08215 38.13069 16.43742 33.00840       26.73286 
1 1 1 -22 14 5  f 36.15515 11.23860  -1.370004      4.561453  5.919188       7.872304  -5.054207      5.596725  45.22556 18.44367 27.08474 12.84742 18.14081       22.47721 
1 1 1 -22 14 6  o 35.37720 14.66909  2.493446       5.088805  0.000000       0.000000  2.493446       5.088805  ?        ?        35.37720 14.66909 ?              ?        
1 1 1 -22 14 7  o 50.92732 22.78298  7.079306       14.24645  7.079306       14.24645  0.000000       0.000000  50.92732 22.78298 ?        ?        ?              ?        
1 1 1 -22 14 8  o 49.54999 22.47329  6.015125       14.41077  6.015125       14.41077  0.000000       0.000000  49.54999 22.47329 ?        ?        ?              ?        
1 1 1 -22 14 9  o 48.48780 23.64090  -3.729594      22.25571  -3.729594      22.25571  0.000000       0.000000  48.48780 23.64090 ?        ?        ?              ?        
1 1 1 -22 14 10 o 42.30787 15.11867  6.422574       4.839347  0.000000       0.000000  6.422574       4.839347  ?        ?        42.30787 15.11867 ?              ?        
1 1 1 -22 14 11 o 30.41686 13.10551  1.143090       4.326205  0.000000       0.000000  1.143090       4.326205  ?        ?        30.41686 13.10551 ?              ?        
1 1 1 -22 14 12 o 28.32396 12.78851  -0.5578817     4.605857  0.000000       0.000000  -0.5578817     4.605857  ?        ?        28.32396 12.78851 ?              ?        
1 1 1 -22 15 1  f 48.75684 12.44240  9.957705       5.256000  -1.859044      11.49196  13.08338       5.910399  39.81679 18.74209 57.69688 16.37030 -17.88009      24.88479 
1 1 1 -22 15 2  o 62.74231 14.49245  17.30423       6.095857  20.18308       10.07063  15.63944       7.658211  65.03294 21.88657 60.45168 19.00270 4.581264       28.98491 
1 1 1 -22 15 3  f 64.00178 13.51456  18.37057       5.702211  14.78339       9.936293  20.13208       6.962904  56.16095 21.37234 71.84261 16.54680 -15.68166      27.02913 
1 1 1 -22 15 4  o 45.51300 11.93434  5.744116       4.678438  14.69959       7.484137  -0.5078938E-05 5.993896  58.42989 18.83226 32.59610 14.66492 25.83379       23.86868 
1 1 1 -22 15 5  o 35.07853 12.20438  -2.889584      4.491022  1.191180       15.55166  -3.260859      4.690876  44.71058 21.26840 25.44649 11.97677 19.26410       24.40876 
1 1 1 -22 15 6  o 38.42259 12.08453  3.168925       4.583492  -1.201625      12.46697  3.852010       4.928678  40.50942 19.20353 36.33576 14.67543 4.173660       24.16906 
1 1 1 -22 15 7  f 31.65662 14.27755  0.000000       5.722602  0.000000       0.000000  0.000000       5.722602  ?        ?        31.65662 14.27755 ?              ?        
1 1 1 -22 15 8  o 32.21346 10.43612  0.5664756      3.899314  -17.45003      12.58706  2.479034       4.101062  32.40948 16.15716 32.01745 13.21351 0.3920326      20.87225 
1 1 1 -21 0  1  o 93.78616 23.70645  37.23648       9.406556  38.15561       9.825552  27.14398       32.55886  109.1127 16.08202 78.45960 44.60214 -0.000000      0.000000 
1 1 1 -21 0  2  o 59.22245 22.67816  11.11420       5.799779  10.96343       5.909231  15.07146       30.27411  51.45437 20.09797 66.99054 40.66038 -0.000000      0.000000 
1 1 1 -21 0  3  o 390.7732 52.24444  524.4097       115.9800  524.4097       115.9800  0.000000       0.000000  390.7732 52.24444 390.7732 52.24444 -0.000000      0.000000 
1 1 1 -21 0  4  o 411.4449 68.74548  750.6251       145.2521  962.4719       205.1051  537.4828       205.7313  509.7087 71.27399 313.1811 117.5746 -0.000000      0.000000 
1 1 1 -21 0  5  o 51.51846 31.57871  7.583615       18.67190  0.000000       0.000000  7.583615       18.67190  51.51846 31.57871 51.51846 31.57871 -0.000000      0.000000 
1 1 1 -21 0  6  o 407.9667 67.38538  741.1823       140.8553  949.0140       199.3004  533.7712       199.0987  504.4558 69.88907 311.4775 115.2331 -0.000000      0.000000 
1 1 1 -21 0  7  o 219.8380 28.54391  171.2854       31.97186  211.6125       44.44007  128.0174       46.03203  255.9609 30.12458 183.7152 48.49256 -0.000000      0.000000 
1 1 1 -21 0  8  o 144.9761 14.44457  66.51164       11.59783  61.98546       14.86722  73.54797       18.53689  139.2242 18.82455 150.7280 21.91389 -0.000000      0.000000 
1 1 1 -21 0  9  o 111.7946 17.26239  43.00041       9.035058  42.80202       10.66755  43.50392       16.99448  115.5833 16.38172 108.0059 30.39078 -0.000000      0.000000 
1 1 1 -21 0  10 o 62.14433 17.80404  14.74390       5.421071  13.98588       5.944792  18.48629       13.20902  60.91163 18.66882 63.37704 30.32179 -0.000000      0.000000 
1 1 1 -21 0  11 o 194.3836 19.61574  125.4767       21.06225  138.8302       29.22052  111.0360       30.38675  207.7085 24.40510 181.0587 30.71644 -0.000000      0.000000 
1 1 1 -21 0  12 o 268.0346 35.70740  243.2498       54.39661  0.000000       0.000000  243.2498       54.39661  268.0346 35.70740 268.0346 35.70740 -0.000000      0.000000 
1 1 1 -21 0  13 o 84.25194 18.76775  24.56028       8.262384  0.000000       0.000000  24.56028       8.262384  84.25194 18.76775 84.25194 18.76775 -0.000000      0.000000 
1 1 1 -21 0  14 o 38.31622 22.18793  5.814878       8.278693  0.000000       0.000000  5.814878       8.278693  38.31622 22.18793 38.31622 22.18793 -0.000000      0.000000 
1 1 1 -21 0  15 o 50.16490 23.49283  11.47217       7.885880  0.000000       0.000000  11.47217       7.885880  50.16490 23.49283 50.16490 23.49283 -0.000000      0.000000 
1 1 1 -21 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 0  17 f 211.0772 28.00770  150.0807       33.61811  0.000000       0.000000  150.0807       33.61811  211.0772 28.00770 211.0772 28.00770 -0.000000      0.000000 
1 1 1 -21 0  18 o 75.62668 19.89664  20.85673       7.775184  0.000000       0.000000  20.85673       7.775184  75.62668 19.89664 75.62668 19.89664 -0.000000      0.000000 
1 1 1 -21 0  19 o 182.1116 24.72902  111.3082       25.53173  0.000000       0.000000  111.3082       25.53173  182.1116 24.72902 182.1116 24.72902 -0.000000      0.000000 
1 1 1 -21 0  20 o 168.9632 22.63209  95.15415       21.71843  0.000000       0.000000  95.15415       21.71843  168.9632 22.63209 168.9632 22.63209 -0.000000      0.000000 
1 1 1 -21 0  21 o 101.8808 17.67204  34.86470       9.796634  0.000000       0.000000  34.86470       9.796634  101.8808 17.67204 101.8808 17.67204 -0.000000      0.000000 
1 1 1 -21 0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 0  24 o 23.99230 16.14058  -2.104805      6.610889  0.000000       0.000000  -2.104805      6.610889  23.99230 16.14058 23.99230 16.14058 -0.000000      0.000000 
1 1 1 -21 0  25 o 41.31147 22.80517  8.446214       8.208025  0.000000       0.000000  8.446214       8.208025  41.31147 22.80517 41.31147 22.80517 -0.000000      0.000000 
1 1 1 -21 0  26 o 27.81561 18.38281  -0.2471178     7.942177  0.000000       0.000000  -0.2471178     7.942177  27.81561 18.38281 27.81561 18.38281 -0.000000      0.000000 
1 1 1 -21 0  27 o 43.06323 22.69229  10.03646       7.775833  0.000000       0.000000  10.03646       7.775833  43.06323 22.69229 43.06323 22.69229 -0.000000      0.000000 
1 1 1 -21 0  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 1  1  o 161.7127 14.36119  83.02374       12.87372  54.55835       17.89416  113.5649       18.53514  130.4568 23.81242 192.9687 16.06063 -62.51190      28.72238 
1 1 1 -21 1  2  o 316.5141 24.14943  306.6449       44.03177  254.9592       54.08687  408.2146       75.82092  280.8857 32.19704 352.1425 36.00181 -71.25674      48.29886 
1 1 1 -21 1  3  o 119.4920 9.829103  43.38059       7.015139  44.01980       9.721486  42.68611       10.13312  120.4630 13.49375 118.5209 14.29558 1.942055       19.65821 
1 1 1 -21 1  4  o 193.3897 16.22173  116.5804       17.84807  116.7941       30.23311  116.4661       22.11250  192.2767 26.29116 194.5027 19.00929 -2.226044      32.44346 
1 1 1 -21 1  5  o 180.7310 12.49904  99.29524       13.43153  91.55434       17.85653  109.3819       20.38338  172.8014 17.27840 188.6606 18.06545 -15.85916      24.99807 
1 1 1 -21 1  6  o 322.4863 34.27036  398.8560       55.83590  441.5174       67.78477  308.8144       98.47742  369.0728 30.70957 275.8997 61.27604 93.17313       68.54072 
1 1 1 -21 1  7  o 206.0106 13.32207  131.7067       16.30855  136.9617       22.15100  125.4866       24.09956  210.9570 17.55712 201.0642 20.04140 9.892776       26.64413 
1 1 1 -21 1  8  o 168.2982 11.32004  87.40269       11.26686  90.82008       15.04993  83.04531       16.99411  172.4226 14.59465 164.1737 17.30806 8.248886       22.64008 
1 1 1 -21 1  9  o 91.93040 8.005098  23.89269       4.248902  18.68224       5.260899  33.66682       7.205455  78.50465 11.20516 105.3562 11.43550 -26.85151      16.01020 
1 1 1 -21 1  10 o 38.75364 12.70551  -2.824845      5.363251  -0.1924917     5.715021  -22.25469      15.52675  35.15287 15.10359 42.35442 20.43531 -7.201553      25.41102 
1 1 1 -21 1  11 o 204.7328 22.95374  158.8445       23.44998  184.3472       28.49511  105.3324       41.27663  242.2968 19.66420 167.1689 41.48272 75.12798       45.90748 
1 1 1 -21 1  12 o 115.5253 15.38924  54.49542       9.039384  67.71740       10.69769  21.48693       16.90265  148.9778 12.00666 82.07277 28.33999 66.90500       30.77848 
1 1 1 -21 1  13 o 241.5245 24.06063  206.0407       34.48403  228.6016       48.41068  182.8016       49.13292  257.6906 31.41205 225.3584 36.45462 32.33223       48.12127 
1 1 1 -21 1  14 o 90.19090 14.42925  28.18569       7.587944  32.89291       9.505743  19.91819       12.59768  102.8603 15.45226 77.52151 24.37295 25.33878       28.85850 
1 1 1 -21 1  15 o 157.7366 15.49327  81.58849       14.43806  90.72051       19.86320  71.35880       21.02312  168.3772 19.72512 147.0959 23.89738 21.28133       30.98653 
1 1 1 -21 1  16 o 173.4925 15.63207  98.63988       16.21379  99.63932       22.71681  97.60207       23.14882  174.6305 21.75108 172.3544 22.45743 2.276062       31.26413 
1 1 1 -21 1  17 o 83.96005 12.91028  23.67388       6.280856  26.54438       8.447704  20.12569       9.392107  90.56934 16.19015 77.35076 20.11417 13.21858       25.82055 
1 1 1 -21 1  18 o 234.2056 32.71353  204.6382       45.82167  204.6382       45.82167  0.000000       0.000000  234.2056 32.71353 ?        ?        ?              ?        
1 1 1 -21 1  19 o 171.7407 16.04205  99.74393       16.40375  109.2961       23.18929  90.17669       23.20753  181.0567 21.41542 162.4248 23.89078 18.63196       32.08410 
1 1 1 -21 1  20 o 65.12269 20.30293  14.29529       8.762308  0.000000       0.000000  14.29529       8.762308  ?        ?        65.12269 20.30293 ?              ?        
1 1 1 -21 1  21 o 107.7617 13.03523  37.93485       8.020942  52.08680       12.13803  26.96479       10.68672  127.3563 15.93608 88.16715 20.63275 39.18914       26.07046 
1 1 1 -21 1  22 o 69.15891 18.36239  16.40565       7.722208  16.40565       7.722208  0.000000       0.000000  69.15891 18.36239 ?        ?        ?              ?        
1 1 1 -21 1  23 o 41.18313 11.97674  2.848809       4.702862  3.091156       7.199041  2.668396       6.211419  42.53988 17.52575 39.82638 16.32842 2.713501       23.95348 
1 1 1 -21 1  24 o 52.18684 17.41458  9.107174       6.375220  0.000000       0.000000  9.107174       6.375220  ?        ?        52.18684 17.41458 ?              ?        
1 1 1 -21 1  25 o 60.99853 20.92937  13.77127       9.211545  13.77127       9.211545  0.000000       0.000000  60.99853 20.92937 ?        ?        ?              ?        
1 1 1 -21 1  26 o 39.64155 16.77318  2.706486       6.861186  0.000000       0.000000  2.706486       6.861186  ?        ?        39.64155 16.77318 ?              ?        
1 1 1 -21 1  27 o 51.69624 19.67001  10.32752       8.415573  10.32752       8.415573  0.000000       0.000000  51.69624 19.67001 ?        ?        ?              ?        
1 1 1 -21 1  28 f 52.45862 18.06068  11.42749       6.862279  0.000000       0.000000  11.42749       6.862279  ?        ?        52.45862 18.06068 ?              ?        
1 1 1 -21 2  1  o 204.5487 15.42378  126.7100       18.27681  117.6310       22.82089  142.9496       30.52119  195.3383 19.53435 213.7592 23.87429 -18.42091      30.84757 
1 1 1 -21 2  2  o 264.0109 16.10955  219.1816       24.88043  166.9248       34.82628  273.6562       35.55759  230.3240 25.28259 297.6977 19.97150 -67.37367      32.21909 
1 1 1 -21 2  3  o 210.3561 20.02839  150.9456       22.10718  118.3214       37.74063  167.9870       27.27665  187.3768 34.96410 233.3353 19.54628 -45.95845      40.05677 
1 1 1 -21 2  4  o 241.7481 14.65773  181.0710       21.18443  176.8794       29.47501  185.5498       30.46828  238.8970 20.62989 244.5992 20.82796 -5.702225      29.31546 
1 1 1 -21 2  5  o 318.9600 18.73050  323.1497       35.70819  308.7832       50.17260  337.8963       50.83187  311.4588 26.93517 326.4612 26.03503 -15.00247      37.46100 
1 1 1 -21 2  6  o 245.8979 14.59807  187.9382       21.23441  153.8501       29.34905  225.3843       30.76063  221.8025 22.12490 269.9933 19.05004 -48.19080      29.19615 
1 1 1 -21 2  7  o 168.6261 18.54891  99.49366       14.23862  105.3929       16.14937  78.89586       30.17658  185.7978 14.53345 151.4544 34.13250 34.34338       37.09782 
1 1 1 -21 2  8  o 108.7163 18.52808  36.26215       7.290348  35.93816       7.593006  40.08489       26.08166  108.8447 11.66434 108.5878 35.17247 0.2569122      37.05616 
1 1 1 -21 2  9  o 105.3248 19.28976  33.32526       6.940493  33.02777       7.154882  38.06733       28.56623  104.3132 11.46878 106.3364 36.83540 -2.023247      38.57952 
1 1 1 -21 2  10 o 197.7229 26.24310  165.5099       25.88560  196.3908       30.43639  84.77860       49.21180  249.9383 20.36169 145.5074 48.37564 104.4309       52.48620 
1 1 1 -21 2  11 o 94.24152 17.37283  35.70835       7.269311  38.02469       7.549529  6.231764       26.93133  111.8109 11.28988 76.67212 32.86031 35.13879       34.74566 
1 1 1 -21 2  12 o 72.62228 17.26282  17.62022       7.858078  20.09856       8.370409  -0.7859718     22.81121  78.65025 18.16205 66.59431 29.36256 12.05593       34.52564 
1 1 1 -21 2  13 o 159.1797 20.29708  101.4333       15.65211  117.6158       18.33779  58.00333       30.04127  194.5434 15.76102 123.8161 37.40958 70.72725       40.59417 
1 1 1 -21 2  14 o 165.1071 19.95269  108.2407       16.27877  129.6890       19.62307  60.90231       29.15261  203.7914 16.10033 126.4228 36.51326 77.36858       39.90538 
1 1 1 -21 2  15 o 202.4361 24.68023  153.2606       28.39121  186.2000       39.46580  117.9292       40.87367  232.8334 28.34193 172.0388 40.41273 60.79453       49.36045 
1 1 1 -21 2  16 o 145.7420 17.52824  73.94384       14.44525  89.02828       19.71673  56.46534       21.22376  166.1027 19.84777 125.3813 28.89676 40.72140       35.05648 
1 1 1 -21 2  17 o 107.5279 14.77822  40.15462       9.135573  52.22071       12.47533  26.20218       13.41510  128.5097 16.23192 86.54604 24.70036 41.96368       29.55644 
1 1 1 -21 2  18 o 133.7086 18.03266  57.56769       14.42001  57.56769       14.42001  0.000000       0.000000  133.7086 18.03266 ?        ?        ?              ?        
1 1 1 -21 2  19 o 59.15514 13.73995  11.49576       6.085869  15.95240       7.548416  3.218045       10.28744  68.95060 18.08197 49.35969 20.69269 19.59091       27.47990 
1 1 1 -21 2  20 o 58.94693 20.73973  10.95795       9.072933  10.95795       9.072933  0.000000       0.000000  58.94693 20.73973 ?        ?        ?              ?        
1 1 1 -21 2  21 o 126.6273 17.73210  52.42221       13.42869  52.42221       13.42869  0.000000       0.000000  126.6273 17.73210 ?        ?        ?              ?        
1 1 1 -21 2  22 o 184.6660 25.50634  123.7770       28.16964  123.7770       28.16964  0.000000       0.000000  184.6660 25.50634 ?        ?        ?              ?        
1 1 1 -21 2  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 2  24 o 53.77124 20.75171  8.828821       9.454715  8.828821       9.454715  0.000000       0.000000  53.77124 20.75171 ?        ?        ?              ?        
1 1 1 -21 2  25 o 82.85767 21.76008  26.63289       10.92149  26.63289       10.92149  0.000000       0.000000  82.85767 21.76008 ?        ?        ?              ?        
1 1 1 -21 2  26 o 81.67568 18.88500  25.33416       9.040578  25.33416       9.040578  0.000000       0.000000  81.67568 18.88500 ?        ?        ?              ?        
1 1 1 -21 2  27 o 41.29979 18.09244  2.993698       8.535440  2.993698       8.535440  0.000000       0.000000  41.29979 18.09244 ?        ?        ?              ?        
1 1 1 -21 2  28 o 93.27560 21.68866  39.42382       11.86992  39.42382       11.86992  0.000000       0.000000  93.27560 21.68866 ?        ?        ?              ?        
1 1 1 -21 3  1  o 195.9882 9.624592  117.1677       11.19810  112.6550       16.69241  120.8605       15.10006  192.3297 14.51197 199.6466 12.64650 -7.316910      19.24918 
1 1 1 -21 3  2  o 167.3440 10.70936  82.97305       10.20582  93.49284       17.75330  77.78056       12.47281  174.6048 17.00109 160.0832 13.02783 14.52158       21.41871 
1 1 1 -21 3  3  o 105.4494 10.41342  34.67060       5.950598  19.53574       8.021514  53.19206       8.873700  78.27199 17.56704 132.6268 11.18735 -54.35484      20.82685 
1 1 1 -21 3  4  f 251.2095 13.48507  198.2238       19.77465  177.5670       30.48270  213.2334       25.98408  238.6837 21.35425 263.7353 16.47376 -25.05159      26.97014 
1 1 1 -21 3  5  o 91.12108 9.206959  25.58273       4.907225  27.21382       6.438652  23.32218       7.579903  94.80996 11.35520 87.43219 14.49593 7.377769       18.41392 
1 1 1 -21 3  6  o 289.3588 18.95292  254.3389       30.75066  229.6559       36.82359  311.2147       55.89733  270.1175 22.79434 308.6001 30.28647 -38.48260      37.90583 
1 1 1 -21 3  7  o 333.2255 16.04869  302.4992       29.71609  210.9088       35.30900  524.8892       55.01966  258.4510 22.84341 407.9999 22.54818 -149.5489      32.09738 
1 1 1 -21 3  8  o 141.4439 16.09005  59.43847       9.433477  57.41098       10.18860  71.61549       24.96926  137.3579 12.40265 145.5299 29.69398 -8.172012      32.18010 
1 1 1 -21 3  9  o 198.3600 14.86600  119.0487       15.87085  112.8474       18.55822  135.9311       30.62038  191.1961 16.22971 205.5240 24.91161 -14.32784      29.73200 
1 1 1 -21 3  10 o 77.89750 11.66362  18.47179       5.433793  18.47179       5.433793  0.000000       0.000000  77.89750 11.66362 ?        ?        ?              ?        
1 1 1 -21 3  11 o 126.9475 11.73290  49.13786       8.907909  49.13786       8.907909  0.000000       0.000000  126.9475 11.73290 ?        ?        ?              ?        
1 1 1 -21 3  12 o 164.6859 21.64953  112.1247       17.87281  134.2823       21.16805  57.10723       33.35570  207.3113 17.07306 122.0604 39.79095 85.25092       43.29907 
1 1 1 -21 3  13 o 155.8945 21.89786  91.11875       19.64483  119.1817       26.21020  55.14518       29.67533  191.5036 22.88479 120.2854 37.34101 71.21827       43.79572 
1 1 1 -21 3  14 o 83.02233 11.64739  21.11106       5.783222  21.11106       5.783222  0.000000       0.000000  83.02233 11.64739 ?        ?        ?              ?        
1 1 1 -21 3  15 o 197.8730 16.69183  123.3845       19.75317  123.3845       19.75317  0.000000       0.000000  197.8730 16.69183 ?        ?        ?              ?        
1 1 1 -21 3  16 o 226.8179 30.28053  183.3401       41.07590  183.3401       41.07590  0.000000       0.000000  226.8179 30.28053 ?        ?        ?              ?        
1 1 1 -21 3  17 o 148.0673 19.49754  71.20448       17.26575  71.20448       17.26575  0.000000       0.000000  148.0673 19.49754 ?        ?        ?              ?        
1 1 1 -21 3  18 f 58.67243 19.53811  11.01232       8.026320  11.01232       8.026320  0.000000       0.000000  58.67243 19.53811 ?        ?        ?              ?        
1 1 1 -21 3  19 o 177.4529 23.44587  107.8120       24.88260  107.8120       24.88260  0.000000       0.000000  177.4529 23.44587 ?        ?        ?              ?        
1 1 1 -21 3  20 o 126.7157 18.14890  52.49378       13.75394  52.49378       13.75394  0.000000       0.000000  126.7157 18.14890 ?        ?        ?              ?        
1 1 1 -21 3  21 o 164.3987 22.22705  93.09361       21.85378  93.09361       21.85378  0.000000       0.000000  164.3987 22.22705 ?        ?        ?              ?        
1 1 1 -21 3  22 o 121.3942 16.68645  48.28359       12.11458  48.28359       12.11458  0.000000       0.000000  121.3942 16.68645 ?        ?        ?              ?        
1 1 1 -21 3  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 3  24 o 56.09390 22.73534  9.260777       11.87409  0.000000       0.000000  9.260777       11.87409  ?        ?        56.09390 22.73534 ?              ?        
1 1 1 -21 3  25 o 51.98780 20.48486  8.658957       9.368762  0.000000       0.000000  8.658957       9.368762  ?        ?        51.98780 20.48486 ?              ?        
1 1 1 -21 3  26 o 61.49598 22.43671  16.02507       10.72695  0.000000       0.000000  16.02507       10.72695  ?        ?        61.49598 22.43671 ?              ?        
1 1 1 -21 3  27 o 43.88614 16.80406  6.719019       6.166303  6.719019       6.166303  0.000000       0.000000  43.88614 16.80406 ?        ?        ?              ?        
1 1 1 -21 3  28 o 73.94967 10.69607  27.15879       4.189100  31.62451       4.703351  10.02172       9.213614  99.45544 7.907378 48.44390 19.87706 51.01154       21.39215 
1 1 1 -21 4  1  o 113.6962 13.44462  39.02912       8.688943  27.37597       11.23979  56.33579       13.69756  92.02355 20.89915 135.3689 16.91913 -43.34536      26.88925 
1 1 1 -21 4  2  o 90.69283 14.43178  28.92191       7.368031  33.68666       8.826851  17.97320       13.38035  105.1175 14.04056 76.26818 25.21840 28.84929       28.86356 
1 1 1 -21 4  3  o 134.2609 10.28960  46.14426       7.539667  33.65033       8.763310  81.74682       14.79311  105.0564 13.94760 163.4654 15.13168 -58.40901      20.57920 
1 1 1 -21 4  4  o 209.6148 13.77029  137.1361       17.17857  147.6846       23.86395  125.7911       24.74851  218.4953 18.26224 200.7343 20.61489 17.76091       27.54058 
1 1 1 -21 4  5  o 55.70778 15.27756  4.271669       5.308994  2.766303       5.705211  13.99423       14.49910  40.14271 15.93207 71.27285 26.07267 -31.13014      30.55512 
1 1 1 -21 4  6  o 195.5945 13.59584  119.6725       15.60526  122.0881       20.35316  116.2269       24.30814  198.8097 17.11780 192.3793 21.12745 6.430435       27.19169 
1 1 1 -21 4  7  o 89.80193 15.67786  25.73703       6.823501  25.87549       7.461606  25.02978       16.86365  92.02306 13.55780 87.58081 28.27309 4.442245       31.35573 
1 1 1 -21 4  8  o 191.6922 13.19873  113.5113       14.51264  110.5130       18.04019  119.0106       24.43183  189.2343 15.94024 194.1502 21.04127 -4.915833      26.39747 
1 1 1 -21 4  9  o 290.5092 15.01583  267.6866       25.84205  223.3523       35.86183  315.5743       37.27127  264.3029 22.68737 316.7155 19.67699 -52.41263      30.03166 
1 1 1 -21 4  10 o 89.44225 10.25810  24.28441       5.487265  24.28441       5.487265  0.000000       0.000000  89.44225 10.25810 ?        ?        ?              ?        
1 1 1 -21 4  11 o 50.95876 13.11245  8.267665       4.019412  8.267665       4.019412  0.000000       0.000000  50.95876 13.11245 ?        ?        ?              ?        
1 1 1 -21 4  12 o 99.31288 15.06359  23.79112       5.150485  22.12605       5.349104  44.97151       19.07797  85.24942 10.49164 113.3763 28.24133 -28.12692      30.12719 
1 1 1 -21 4  13 o 101.3491 11.61510  31.44760       7.040263  31.44760       7.040263  0.000000       0.000000  101.3491 11.61510 ?        ?        ?              ?        
1 1 1 -21 4  14 o 121.6245 11.72571  45.39035       8.529170  45.39035       8.529170  0.000000       0.000000  121.6245 11.72571 ?        ?        ?              ?        
1 1 1 -21 4  15 o 133.7303 18.29699  57.14591       14.63375  57.14591       14.63375  0.000000       0.000000  133.7303 18.29699 ?        ?        ?              ?        
1 1 1 -21 4  16 o 88.12585 10.36640  23.77499       5.463582  23.77499       5.463582  0.000000       0.000000  88.12585 10.36640 ?        ?        ?              ?        
1 1 1 -21 4  17 o 63.44289 27.81950  2.820762       20.22334  0.000000       0.000000  2.820762       20.22334  ?        ?        63.44289 27.81950 ?              ?        
1 1 1 -21 4  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 4  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 4  20 o 196.6723 31.02284  148.5321       36.48976  0.000000       0.000000  148.5321       36.48976  ?        ?        196.6723 31.02284 ?              ?        
1 1 1 -21 4  21 o 71.76044 28.64007  16.79207       18.53126  0.000000       0.000000  16.79207       18.53126  ?        ?        71.76044 28.64007 ?              ?        
1 1 1 -21 4  22 o 135.0190 18.49460  61.37135       14.93435  61.37135       14.93435  0.000000       0.000000  135.0190 18.49460 ?        ?        ?              ?        
1 1 1 -21 4  23 o 105.7840 16.94795  43.70671       9.957493  45.72993       11.86160  38.87819       18.32436  116.6336 17.00488 94.93450 29.32177 21.69907       33.89590 
1 1 1 -21 4  24 o 71.98883 16.67923  18.17081       6.888678  16.58390       7.571908  25.79287       16.59452  67.60535 18.28602 76.37230 27.89996 -8.766945      33.35846 
1 1 1 -21 4  25 o 35.83729 15.87397  -0.2451906E-03 6.742335  -0.2451906E-03 6.742335  0.000000       0.000000  35.83729 15.87397 ?        ?        ?              ?        
1 1 1 -21 4  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 4  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 5  1  o 61.59793 17.41378  8.061454       5.535076  1.055090       24.22918  8.447234       5.685419  70.75404 30.74851 52.44182 16.35504 18.31222       34.82755 
1 1 1 -21 5  2  o 211.1153 19.95469  153.7177       20.70919  130.2055       39.80429  162.4442       24.24967  193.1892 35.76821 229.0414 17.70295 -35.85214      39.90939 
1 1 1 -21 5  3  o 84.44299 20.31087  22.85401       10.74364  11.11289       27.43024  24.98155       11.67654  81.58414 33.96181 87.30183 22.28726 -5.717690      40.62175 
1 1 1 -21 5  4  o 102.5606 13.31728  32.87357       7.414755  32.10824       8.931075  34.57120       13.30153  102.3405 14.59183 102.7807 22.28180 -0.4402161     26.63456 
1 1 1 -21 5  5  o 116.5546 13.19896  42.34137       8.444308  41.18727       10.30420  44.70140       14.73504  115.8029 14.87813 117.3062 21.80577 -1.503258      26.39792 
1 1 1 -21 5  6  o 184.3059 20.29223  106.9180       22.36739  0.000000       0.000000  106.9180       22.36739  ?        ?        184.3059 20.29223 ?              ?        
1 1 1 -21 5  7  o 114.8967 16.75443  46.47400       11.19942  27.10820       17.15706  60.85205       14.78342  90.03580 28.46076 139.7576 17.68696 -49.72179      33.50886 
1 1 1 -21 5  8  o 112.8444 16.22333  42.10406       10.57549  42.78344       15.01932  41.43602       14.89347  113.8030 22.86098 111.8857 23.02523 1.917236       32.44666 
1 1 1 -21 5  9  o 154.6990 13.24645  76.35022       11.84714  54.35333       16.58224  99.28484       16.93200  130.4959 21.24711 178.9021 15.82510 -48.40622      26.49289 
1 1 1 -21 5  10 o 42.68740 19.52436  -6.204220      11.17170  0.000000       0.000000  -6.204220      11.17170  ?        ?        42.68740 19.52436 ?              ?        
1 1 1 -21 5  11 o 207.6118 15.86987  140.5764       19.03625  136.0951       30.75666  143.3590       24.23624  202.6595 25.37616 212.5640 19.06466 -9.904572      31.73974 
1 1 1 -21 5  12 o 173.8622 21.82676  98.09653       22.69555  98.09653       22.69555  0.000000       0.000000  173.8622 21.82676 ?        ?        ?              ?        
1 1 1 -21 5  13 o 216.6958 27.64929  160.9492       35.83281  160.9492       35.83281  0.000000       0.000000  216.6958 27.64929 ?        ?        ?              ?        
1 1 1 -21 5  14 o 68.98956 19.66404  15.81061       8.507939  15.81061       8.507939  0.000000       0.000000  68.98956 19.66404 ?        ?        ?              ?        
1 1 1 -21 5  15 o 51.60225 18.66270  7.552466       7.398332  7.552466       7.398332  0.000000       0.000000  51.60225 18.66270 ?        ?        ?              ?        
1 1 1 -21 5  16 o 163.5133 14.18082  85.70789       13.71986  72.72816       17.99820  103.7125       21.19767  148.9373 20.20595 178.0894 19.90232 -29.15208      28.36164 
1 1 1 -21 5  17 o 270.0129 21.39602  277.9580       30.99251  229.1132       52.97620  303.3745       38.21453  238.1889 37.18888 301.8369 21.16946 -63.64809      42.79204 
1 1 1 -21 5  18 o 77.56105 17.49953  20.13126       7.924376  20.13126       7.924376  0.000000       0.000000  77.56105 17.49953 ?        ?        ?              ?        
1 1 1 -21 5  19 o 154.6836 14.70563  73.00171       12.84941  58.58768       15.38240  106.2814       23.37335  132.9569 19.34491 176.4103 22.15393 -43.45337      29.41126 
1 1 1 -21 5  20 o 166.2478 16.36393  92.22449       15.76309  79.62262       19.56721  115.5223       26.60535  152.4975 21.45458 179.9982 24.71466 -27.50066      32.72787 
1 1 1 -21 5  21 o 106.8346 16.45832  39.62848       9.348991  37.68741       10.88634  45.08215       18.24759  106.9426 17.02098 106.7265 28.17430 0.2161331      32.91663 
1 1 1 -21 5  22 o 84.22410 29.19325  29.87070       17.94397  0.000000       0.000000  29.87070       17.94397  ?        ?        84.22410 29.19325 ?              ?        
1 1 1 -21 5  23 o 71.91436 28.72180  21.36396       18.64974  0.000000       0.000000  21.36396       18.64974  ?        ?        71.91436 28.72180 ?              ?        
1 1 1 -21 5  24 o 75.69512 29.16754  27.91164       18.65599  0.000000       0.000000  27.91164       18.65599  ?        ?        75.69512 29.16754 ?              ?        
1 1 1 -21 5  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 5  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 5  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 6  1  o 123.4482 19.00311  52.18504       11.75399  47.41839       25.09688  53.52437       13.30321  115.5539 34.02428 131.3424 16.93578 -15.78841      38.00621 
1 1 1 -21 6  2  o 92.50648 20.27461  26.60477       10.78149  32.42379       23.45697  25.04619       12.13980  98.05058 33.40100 86.96240 22.99156 11.08817       40.54921 
1 1 1 -21 6  3  o 142.1666 19.75444  75.44642       14.16181  52.00131       27.59469  83.82936       16.50052  119.9686 35.76573 164.3646 16.78584 -44.39593      39.50888 
1 1 1 -21 6  4  o 88.30029 21.88537  25.75353       11.49921  0.000000       0.000000  25.75353       11.49921  ?        ?        88.30029 21.88537 ?              ?        
1 1 1 -21 6  5  o 311.5005 23.75361  314.8800       37.05991  377.9883       79.22416  297.2022       41.93047  318.9127 41.53743 304.0883 23.05599 14.82437       47.50723 
1 1 1 -21 6  6  o 122.3510 12.46497  48.23829       8.666533  53.38028       11.52285  41.54111       13.15045  131.5669 14.64424 113.1351 20.17544 18.43185       24.92995 
1 1 1 -21 6  7  o 246.4848 13.86882  193.4636       20.19866  182.9675       30.45782  201.7035       26.98658  239.2718 21.28438 253.6978 17.78627 -14.42596      27.73763 
1 1 1 -21 6  8  o 216.2483 15.33563  156.7186       18.40370  128.6283       30.58089  172.6686       23.04369  197.1500 25.93624 235.3466 16.37185 -38.19662      30.67126 
1 1 1 -21 6  9  o 83.70550 11.15742  21.38588       5.585525  21.38588       5.585525  0.000000       0.000000  83.70550 11.15742 ?        ?        ?              ?        
1 1 1 -21 6  10 o 79.24850 11.45839  17.38339       4.688639  14.29757       5.365250  27.35557       9.644956  66.88152 13.86843 91.61547 18.24404 -24.73395      22.91677 
1 1 1 -21 6  11 o 129.9277 9.990827  50.52333       7.270429  47.35448       8.739995  57.64253       13.10012  124.2577 11.76093 135.5978 16.15385 -11.34014      19.98165 
1 1 1 -21 6  12 o 118.2204 11.11543  42.80969       7.858961  42.80969       7.858961  0.000000       0.000000  118.2204 11.11543 ?        ?        ?              ?        
1 1 1 -21 6  13 o 189.0266 16.83819  113.1973       19.03552  113.1973       19.03552  0.000000       0.000000  189.0266 16.83819 ?        ?        ?              ?        
1 1 1 -21 6  14 o 75.98270 11.19977  17.74867       5.089443  17.74867       5.089443  0.000000       0.000000  75.98270 11.19977 ?        ?        ?              ?        
1 1 1 -21 6  15 o 110.3449 14.50049  38.23657       9.569326  38.23657       9.569326  0.000000       0.000000  110.3449 14.50049 ?        ?        ?              ?        
1 1 1 -21 6  16 o 154.5449 13.06134  77.87055       11.94859  65.50922       16.78066  90.58337       17.01754  141.0729 19.88929 168.0169 16.93549 -26.94400      26.12268 
1 1 1 -21 6  17 o 70.79551 20.72693  17.21071       9.337041  17.21071       9.337041  0.000000       0.000000  70.79551 20.72693 ?        ?        ?              ?        
1 1 1 -21 6  18 o 63.08736 12.42380  8.594635       4.939689  2.579818       5.733443  25.91844       9.730294  38.97355 15.79757 87.20117 19.17917 -48.22763      24.84761 
1 1 1 -21 6  19 o 173.5217 22.32545  104.0491       23.16863  104.0491       23.16863  0.000000       0.000000  173.5217 22.32545 ?        ?        ?              ?        
1 1 1 -21 6  20 o 42.30682 17.75626  2.308797       7.588999  0.000000       0.000000  2.308797       7.588999  ?        ?        42.30682 17.75626 ?              ?        
1 1 1 -21 6  21 o 53.40966 22.44003  5.791869       12.14170  0.000000       0.000000  5.791869       12.14170  ?        ?        53.40966 22.44003 ?              ?        
1 1 1 -21 6  22 o 147.3928 19.61723  76.48318       17.29260  0.000000       0.000000  76.48318       17.29260  ?        ?        147.3928 19.61723 ?              ?        
1 1 1 -21 6  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 6  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 6  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 6  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 7  1  o 230.4765 10.96945  166.0233       14.53552  159.3221       23.79966  170.0099       18.35692  225.5402 17.64414 235.4128 13.03837 -9.872650      21.93889 
1 1 1 -21 7  2  o 169.3930 12.15298  88.03664       12.03946  97.52647       19.52345  82.21342       15.29355  176.0208 18.54583 162.7653 15.71087 13.25548       24.30595 
1 1 1 -21 7  3  o 208.0177 12.23134  146.4759       13.42333  108.0496       23.56584  164.9316       16.33177  183.6549 21.45528 232.3805 11.75134 -48.72562      24.46269 
1 1 1 -21 7  4  o 179.2527 20.26291  102.3021       21.72270  102.3021       21.72270  0.000000       0.000000  179.2527 20.26291 ?        ?        ?              ?        
1 1 1 -21 7  5  o 38.27739 12.18159  -1.045323      4.840114  0.7802395      5.291468  -10.39751      11.97663  35.25218 14.81272 41.30259 19.34291 -6.050411      24.36319 
1 1 1 -21 7  6  o 137.7357 17.06929  59.47605       14.06075  59.47605       14.06075  0.000000       0.000000  137.7357 17.06929 ?        ?        ?              ?        
1 1 1 -21 7  7  o 234.1129 13.43658  178.3855       18.22728  148.9553       27.79727  200.5847       24.14203  214.7006 21.64824 253.5251 15.92232 -38.82458      26.87316 
1 1 1 -21 7  8  o 84.95441 13.83380  23.04346       6.247778  22.67061       7.205607  24.17289       12.54113  85.56617 14.08063 84.34264 23.81664 1.223526       27.66760 
1 1 1 -21 7  9  o 95.73785 11.38374  26.36596       6.041478  21.43341       7.214844  37.94045       11.05203  81.70818 15.32741 109.7675 16.83533 -28.05935      22.76747 
1 1 1 -21 7  10 o 207.0456 15.38993  142.1019       17.79108  133.2833       30.48233  146.6581       21.91010  198.6665 25.65531 215.4247 17.00602 -16.75821      30.77985 
1 1 1 -21 7  11 o 42.83063 11.65394  4.032372       4.455624  7.306559       4.941579  -10.20156      10.30330  48.38377 15.27203 37.27748 17.60745 11.10630       23.30788 
1 1 1 -21 7  12 o 111.1560 11.59670  38.03460       7.709278  38.03460       7.709278  0.000000       0.000000  111.1560 11.59670 ?        ?        ?              ?        
1 1 1 -21 7  13 o 32.47186 13.51150  0.9874844      4.338964  0.9874844      4.338964  0.000000       0.000000  32.47186 13.51150 ?        ?        ?              ?        
1 1 1 -21 7  14 o 85.07909 15.33450  23.47399       7.515570  23.47399       7.515570  0.000000       0.000000  85.07909 15.33450 ?        ?        ?              ?        
1 1 1 -21 7  15 o 59.59044 11.70574  13.02653       5.170374  18.97846       6.110242  -1.980748      9.702431  76.76920 13.81645 42.41169 18.89983 34.35751       23.41149 
1 1 1 -21 7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 7  17 o 60.00700 20.56000  11.72961       8.888403  0.000000       0.000000  11.72961       8.888403  ?        ?        60.00700 20.56000 ?              ?        
1 1 1 -21 7  18 o 96.89223 11.24674  30.31150       6.515389  30.10040       9.096011  30.53393       9.337019  96.61938 15.74129 97.16507 16.06763 -0.5456848     22.49349 
1 1 1 -21 7  19 o 192.7600 15.17486  130.6623       16.28296  121.7957       27.73460  135.3260       20.11445  182.2779 25.44143 203.2422 16.54810 -20.96431      30.34973 
1 1 1 -21 7  20 o 54.26817 11.90134  8.283018       3.888049  6.076332       4.507737  14.69467       7.683752  43.86721 14.64354 64.66913 18.76523 -20.80192      23.80267 
1 1 1 -21 7  21 o 126.7153 16.72610  54.17263       12.67564  0.000000       0.000000  54.17263       12.67564  ?        ?        126.7153 16.72610 ?              ?        
1 1 1 -21 7  22 o 73.34946 20.78287  20.61914       9.532845  0.000000       0.000000  20.61914       9.532845  ?        ?        73.34946 20.78287 ?              ?        
1 1 1 -21 7  23 o 65.25892 20.70540  17.02265       9.074165  0.000000       0.000000  17.02265       9.074165  ?        ?        65.25892 20.70540 ?              ?        
1 1 1 -21 7  24 o 98.77970 18.79321  37.95176       10.69669  0.000000       0.000000  37.95176       10.69669  ?        ?        98.77970 18.79321 ?              ?        
1 1 1 -21 7  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 7  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 8  1  o 149.1927 11.37781  74.79778       9.331872  49.19506       14.49147  92.93643       12.19753  124.1773 19.51299 174.2080 11.70732 -50.03065      22.75562 
1 1 1 -21 8  2  o 89.98744 11.97214  26.75294       6.104235  30.30398       7.957583  21.67580       9.515097  99.10426 13.42587 80.87062 19.82609 18.23363       23.94427 
1 1 1 -21 8  3  o 273.3245 14.32689  238.4429       21.51476  242.8067       38.92200  236.5228       25.81760  271.3786 23.98133 275.2704 15.68231 -3.891876      28.65378 
1 1 1 -21 8  4  o 131.8126 10.53292  54.29716       8.255676  50.72368       12.05875  57.44967       11.32623  127.3820 15.82880 136.2431 13.90030 -8.861160      21.06583 
1 1 1 -21 8  5  o 115.1526 9.914806  41.29030       6.651754  30.22126       9.181219  53.51931       9.650305  98.33700 15.61123 131.9683 12.22715 -33.63131      19.82961 
1 1 1 -21 8  6  o 83.19978 12.05883  22.38044       5.777397  20.82634       7.765258  24.30732       8.646554  80.01282 16.76409 86.38675 17.33859 -6.373932      24.11766 
1 1 1 -21 8  7  o 43.19222 11.06574  1.243724       4.251115  -4.964976      5.442555  10.95880       6.808095  27.99814 13.08896 58.38631 17.84606 -30.38817      22.13148 
1 1 1 -21 8  8  o 135.8268 10.37630  57.95999       8.315143  54.93417       12.62842  60.27592       11.04816  132.1467 15.97887 139.5068 13.24184 -7.360016      20.75261 
1 1 1 -21 8  9  o 52.59301 16.38194  8.772721       5.706124  8.772721       5.706124  0.000000       0.000000  52.59301 16.38194 ?        ?        ?              ?        
1 1 1 -21 8  10 o 243.2201 13.11139  191.6104       17.45759  186.5545       31.37184  193.8783       21.01134  237.2444 22.11046 249.1959 14.09829 -11.95152      26.22278 
1 1 1 -21 8  11 o 108.3708 13.71631  36.65483       8.889881  36.65483       8.889881  0.000000       0.000000  108.3708 13.71631 ?        ?        ?              ?        
1 1 1 -21 8  12 o 41.26196 14.93830  4.632977       4.741861  4.632977       4.741861  0.000000       0.000000  41.26196 14.93830 ?        ?        ?              ?        
1 1 1 -21 8  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 8  14 o 142.9729 20.41226  68.00751       17.45385  68.00751       17.45385  0.000000       0.000000  142.9729 20.41226 ?        ?        ?              ?        
1 1 1 -21 8  15 o 31.21108 14.52689  -5.142688      6.587718  0.000000       0.000000  -5.142688      6.587718  ?        ?        31.21108 14.52689 ?              ?        
1 1 1 -21 8  16 o 45.40873 17.54588  5.058146       6.765561  0.000000       0.000000  5.058146       6.765561  ?        ?        45.40873 17.54588 ?              ?        
1 1 1 -21 8  17 o 34.29407 15.20262  -1.209762      6.196192  -1.209762      6.196192  0.000000       0.000000  34.29407 15.20262 ?        ?        ?              ?        
1 1 1 -21 8  18 o 84.17981 12.17217  23.87000       5.888078  26.15771       8.925540  22.10730       7.834695  87.55489 17.65486 80.80473 16.76164 6.750153       24.34434 
1 1 1 -21 8  19 o 78.57301 16.80704  21.17333       7.658965  21.17333       7.658965  0.000000       0.000000  78.57301 16.80704 ?        ?        ?              ?        
1 1 1 -21 8  20 o 62.96055 13.25955  13.22482       4.835056  13.22482       4.835056  0.000000       0.000000  62.96055 13.25955 ?        ?        ?              ?        
1 1 1 -21 8  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 8  22 o 47.38722 14.92813  7.858601       4.723325  0.000000       0.000000  7.858601       4.723325  ?        ?        47.38722 14.92813 ?              ?        
1 1 1 -21 8  23 o 103.2666 12.74429  36.12573       7.870856  0.000000       0.000000  36.12573       7.870856  ?        ?        103.2666 12.74429 ?              ?        
1 1 1 -21 8  24 o 103.4119 13.95045  38.11936       8.627905  0.000000       0.000000  38.11936       8.627905  ?        ?        103.4119 13.95045 ?              ?        
1 1 1 -21 8  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 9  1  o 88.13535 11.54905  24.75640       5.794573  22.74185       7.531886  27.67805       9.070447  83.99567 15.56665 92.27502 17.06463 -8.279350      23.09810 
1 1 1 -21 9  2  o 71.19238 12.33658  16.92700       5.165529  18.17607       6.668231  15.05278       8.168223  74.94473 15.39245 67.44003 19.28309 7.504707       24.67316 
1 1 1 -21 9  3  o 89.53427 11.34968  26.14001       5.821768  29.48219       7.826152  21.99913       8.711229  97.49876 13.42156 81.56978 18.30635 15.92898       22.69936 
1 1 1 -21 9  4  o 116.9476 9.561987  42.06918       6.585733  32.90183       8.897595  53.17692       9.794081  102.6629 14.49148 131.2322 12.47892 -28.56934      19.12397 
1 1 1 -21 9  5  o 121.2874 10.37607  45.99394       7.524194  47.60981       10.73968  44.43624       10.54463  123.4239 14.54943 119.1509 14.79748 4.272995       20.75214 
1 1 1 -21 9  6  o 124.8010 10.40338  48.67325       7.738504  50.05103       11.48608  47.52804       10.47189  126.2184 15.21608 123.3836 14.19127 2.834747       20.80676 
1 1 1 -21 9  7  o 199.0113 12.56655  127.5337       13.49888  124.8234       24.88104  128.6642       16.06948  194.5462 21.38452 203.4763 13.20510 -8.930054      25.13309 
1 1 1 -21 9  8  o 134.7836 11.34278  62.51051       8.091099  40.91375       12.62836  77.54994       10.53825  110.7843 19.78596 158.7829 11.09732 -47.99860      22.68556 
1 1 1 -21 9  9  o 79.50923 12.31781  20.16554       5.617688  16.56641       7.186570  25.81969       9.007553  70.65073 17.17525 88.36773 17.66140 -17.71700      24.63563 
1 1 1 -21 9  10 o 100.3004 9.895638  31.61361       5.891340  27.02336       8.240671  36.41222       8.425632  92.52833 14.89161 108.0725 13.03590 -15.54420      19.79128 
1 1 1 -21 9  11 o 159.8760 10.93948  85.73531       9.758278  63.33725       15.42708  100.6742       12.59903  139.4480 18.49801 180.3040 11.68384 -40.85602      21.87895 
1 1 1 -21 9  12 o 93.43263 20.69253  26.02226       8.720578  44.87891       29.05383  24.15523       9.142109  102.2454 36.98283 84.61991 18.57398 17.62545       41.38505 
1 1 1 -21 9  13 o 67.29465 18.19488  10.55741       6.462483  22.32180       22.45397  9.494893       6.748009  80.21706 31.67967 54.37225 17.90568 25.84481       36.38976 
1 1 1 -21 9  14 o 58.09908 24.74941  5.339721       15.11059  5.339721       15.11059  0.000000       0.000000  58.09908 24.74941 ?        ?        ?              ?        
1 1 1 -21 9  15 o 87.56290 16.55863  25.55308       8.353763  0.000000       0.000000  25.55308       8.353763  ?        ?        87.56290 16.55863 ?              ?        
1 1 1 -21 9  16 o 160.8838 13.19629  82.08028       12.69728  0.000000       0.000000  82.08028       12.69728  ?        ?        160.8838 13.19629 ?              ?        
1 1 1 -21 9  17 o 128.8053 11.38193  53.40095       8.490373  59.33498       14.11422  50.03604       10.62842  133.0405 17.73890 124.5702 14.26620 8.470306       22.76385 
1 1 1 -21 9  18 o 95.21353 10.68779  30.27199       5.890887  27.67713       8.615182  32.55061       8.073153  89.96487 16.62436 100.4622 13.43675 -10.49733      21.37558 
1 1 1 -21 9  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 9  20 f 26.47836 11.55041  -0.1631735     3.446117  -0.1631735     3.446117  0.000000       0.000000  26.47836 11.55041 ?        ?        ?              ?        
1 1 1 -21 9  21 o 47.18593 15.44897  7.859316       5.026047  0.000000       0.000000  7.859316       5.026047  ?        ?        47.18593 15.44897 ?              ?        
1 1 1 -21 9  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 9  23 o 52.92638 14.62699  10.56495       4.784112  0.000000       0.000000  10.56495       4.784112  ?        ?        52.92638 14.62699 ?              ?        
1 1 1 -21 9  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 10 1  o 60.80042 15.69275  12.12135       5.744942  12.12135       5.744942  0.000000       0.000000  60.80042 15.69275 ?        ?        ?              ?        
1 1 1 -21 10 2  o 173.2846 14.64262  94.34280       15.17487  94.34280       15.17487  0.000000       0.000000  173.2846 14.64262 ?        ?        ?              ?        
1 1 1 -21 10 3  o 136.1684 11.88294  55.86995       9.385629  74.41116       15.78725  45.73452       11.67235  152.3929 17.32189 119.9439 16.27173 32.44901       23.76588 
1 1 1 -21 10 4  o 49.82616 12.03646  6.292734       4.466156  2.473462       5.752159  12.09005       7.086865  39.06013 15.82660 60.59219 18.13902 -21.53206      24.07291 
1 1 1 -21 10 5  o 103.6537 11.07990  34.62918       6.605951  41.28138       9.408263  28.16054       9.277558  114.8772 13.69397 92.43026 17.42215 22.44690       22.15979 
1 1 1 -21 10 6  o 135.0689 9.820059  58.00597       7.625253  39.82076       10.61800  77.37267       10.95749  111.9205 15.86305 158.2173 11.58006 -46.29681      19.64012 
1 1 1 -21 10 7  o 135.9309 10.53798  58.84089       8.396768  55.85152       13.01518  60.97224       10.98975  132.1391 16.46920 139.7227 13.15148 -7.583527      21.07596 
1 1 1 -21 10 8  o 53.40867 10.59871  6.695766       4.320963  -1.603139      5.678058  18.11441       6.660344  32.50146 14.47279 74.31587 15.48769 -41.81441      21.19741 
1 1 1 -21 10 9  o 49.80031 12.26966  7.497069       4.479303  7.799715       6.053133  7.130743       6.659590  50.17892 16.96795 49.42171 17.72758 0.7572098      24.53932 
1 1 1 -21 10 10 o 117.5144 22.68197  62.25637       11.06619  23.20267       60.36637  63.61441       11.25695  92.63096 43.39548 142.3979 13.21816 -49.76690      45.36395 
1 1 1 -21 10 11 o 72.34686 21.24353  13.41083       6.310288  -20.04485      60.35838  13.78054       6.345059  80.48470 39.17352 64.20901 16.44947 16.27568       42.48705 
1 1 1 -21 10 12 o 158.2622 23.40510  78.76396       12.18112  133.7537       44.95374  74.40641       12.65455  163.1820 44.73021 153.3425 13.79869 9.839462       46.81020 
1 1 1 -21 10 13 o 161.8587 12.64091  82.40015       12.23660  0.000000       0.000000  82.40015       12.23660  ?        ?        161.8587 12.64091 ?              ?        
1 1 1 -21 10 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 10 15 o 137.8412 30.04988  77.53242       24.07355  77.53242       24.07355  0.000000       0.000000  137.8412 30.04988 ?        ?        ?              ?        
1 1 1 -21 10 16 o 30.39201 13.32115  -0.4400412     4.632659  0.000000       0.000000  -0.4400412     4.632659  ?        ?        30.39201 13.32115 ?              ?        
1 1 1 -21 10 17 o 45.90454 15.59353  6.846561       5.112462  0.000000       0.000000  6.846561       5.112462  ?        ?        45.90454 15.59353 ?              ?        
1 1 1 -21 10 18 o 74.51187 11.14012  19.66083       4.789825  16.81615       7.593266  21.54081       6.172882  67.68992 18.31301 81.33383 12.69026 -13.64391      22.28024 
1 1 1 -21 10 19 o 70.03123 15.43810  17.38486       6.291876  0.000000       0.000000  17.38486       6.291876  ?        ?        70.03123 15.43810 ?              ?        
1 1 1 -21 10 20 o 50.73289 15.05421  9.336230       4.897350  9.336230       4.897350  0.000000       0.000000  50.73289 15.05421 ?        ?        ?              ?        
1 1 1 -21 10 21 o 89.17091 8.429075  26.74102       4.424559  21.25076       6.063884  32.99212       6.470425  78.52783 12.91163 99.81398 10.83915 -21.28615      16.85815 
1 1 1 -21 10 22 o 32.90198 13.09028  2.954898       3.860146  0.000000       0.000000  2.954898       3.860146  ?        ?        32.90198 13.09028 ?              ?        
1 1 1 -21 11 1  o 82.49665 10.21063  21.13178       4.801313  14.25237       6.277690  30.82735       7.452653  65.54845 16.12466 99.44485 12.53090 -33.89641      20.42126 
1 1 1 -21 11 2  o 103.5180 9.278898  33.48787       5.724600  29.88328       7.938308  37.39342       8.263067  97.54898 13.60689 109.4871 12.61921 -11.93810      18.55780 
1 1 1 -21 11 3  o 187.2745 16.61405  112.7765       18.60804  112.7765       18.60804  0.000000       0.000000  187.2745 16.61405 ?        ?        ?              ?        
1 1 1 -21 11 4  o 45.55252 11.74032  5.449439       4.266366  8.192784       6.108352  2.836471       5.961436  51.08386 17.04618 40.02118 16.14832 11.06268       23.48064 
1 1 1 -21 11 5  o 90.38029 10.51778  26.98168       5.360591  19.37441       7.711383  34.09544       7.457055  76.03656 17.34175 104.7240 11.90624 -28.68747      21.03557 
1 1 1 -21 11 6  o 46.54825 10.88614  4.513924       4.170926  12.63225       6.198903  -2.201857      5.638064  61.55633 16.50146 31.54017 14.20330 30.01616       21.77227 
1 1 1 -21 11 7  o 94.11691 10.06020  28.79522       5.417714  24.43439       7.980557  32.52282       7.378428  86.08968 16.09181 102.1441 12.07825 -16.05447      20.12040 
1 1 1 -21 11 8  o 179.8021 28.67867  120.4734       30.83899  120.4734       30.83899  0.000000       0.000000  179.8021 28.67867 ?        ?        ?              ?        
1 1 1 -21 11 9  o 111.7800 21.27503  41.56520       8.494566  60.52949       35.12344  40.38706       8.754452  110.2414 40.54187 113.3186 12.91758 -3.077209      42.55006 
1 1 1 -21 11 10 o 59.54980 18.55414  3.917806       5.940120  20.36187       27.16457  3.092008       6.087445  78.61123 33.32460 40.48836 16.32468 38.12287       37.10828 
1 1 1 -21 11 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 11 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 11 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 11 14 o 109.5595 11.93384  38.13077       7.819459  0.000000       0.000000  38.13077       7.819459  ?        ?        109.5595 11.93384 ?              ?        
1 1 1 -21 11 15 o 66.45925 30.55364  10.20213       27.84480  10.20213       27.84480  0.000000       0.000000  66.45925 30.55364 ?        ?        ?              ?        
1 1 1 -21 11 16 o 64.43678 28.12988  14.76630       20.47403  14.76630       20.47403  0.000000       0.000000  64.43678 28.12988 ?        ?        ?              ?        
1 1 1 -21 11 17 o 55.70995 15.00145  10.97744       5.109510  0.000000       0.000000  10.97744       5.109510  ?        ?        55.70995 15.00145 ?              ?        
1 1 1 -21 11 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 11 19 o 45.03577 14.08775  7.286679       4.214775  0.000000       0.000000  7.286679       4.214775  ?        ?        45.03577 14.08775 ?              ?        
1 1 1 -21 11 20 o 52.15871 10.30750  10.24582       3.339817  10.33492       4.682318  10.15355       4.765202  52.47533 14.45751 51.84210 14.69553 0.6332359      20.61500 
1 1 1 -21 11 21 o 47.88486 14.07908  8.749384       4.300001  0.000000       0.000000  8.749384       4.300001  ?        ?        47.88486 14.07908 ?              ?        
1 1 1 -21 12 1  o 38.82643 12.71911  -2.265950      5.033353  -4.903491      13.23155  -1.819700      5.442523  46.32703 21.21075 31.32584 14.04305 15.00119       25.43822 
1 1 1 -21 12 2  o 212.3744 12.77224  147.9708       14.74167  149.9032       27.01017  147.1510       17.59303  209.1218 21.59642 215.6270 13.64241 -6.505203      25.54449 
1 1 1 -21 12 3  o 113.6334 16.17439  55.98285       8.738863  28.29378       19.32986  63.09596       9.797244  84.96133 30.23122 142.3055 11.51161 -57.34418      32.34879 
1 1 1 -21 12 4  o 83.72186 29.46476  27.27937       18.31373  27.27937       18.31373  0.000000       0.000000  83.72186 29.46476 ?        ?        ?              ?        
1 1 1 -21 12 5  o 85.52122 27.02512  28.04676       15.47076  28.04676       15.47076  0.000000       0.000000  85.52122 27.02512 ?        ?        ?              ?        
1 1 1 -21 12 6  o 58.20284 12.22959  13.03957       4.937335  -2.045128      11.67038  16.32808       5.449000  45.58873 20.49105 70.81696 13.35546 -25.22824      24.45918 
1 1 1 -21 12 7  o 43.98170 16.05154  5.518248       5.490847  0.000000       0.000000  5.518248       5.490847  ?        ?        43.98170 16.05154 ?              ?        
1 1 1 -21 12 8  o 59.46286 15.69567  11.92690       5.663555  0.000000       0.000000  11.92690       5.663555  ?        ?        59.46286 15.69567 ?              ?        
1 1 1 -21 12 9  o 74.77205 16.25397  20.56574       6.086188  10.47372       23.55084  21.28797       6.300202  67.72582 29.84949 81.81827 12.87532 -14.09245      32.50794 
1 1 1 -21 12 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 12 11 o 69.56122 17.24357  17.30436       6.463071  8.001962       27.69169  17.84028       6.646636  66.87799 30.64383 72.24444 15.82146 -5.366447      34.48714 
1 1 1 -21 12 12 o 80.94978 35.89427  34.96163       34.56250  34.96163       34.56250  0.000000       0.000000  80.94978 35.89427 ?        ?        ?              ?        
1 1 1 -21 12 13 o 58.59819 19.61904  5.998564       5.529155  20.06211       50.64383  5.828908       5.562405  73.42777 35.77024 43.76860 16.12811 29.65917       39.23807 
1 1 1 -21 12 14 o 71.62184 20.05313  16.34396       5.916822  44.93230       60.50388  16.06792       5.945319  75.34035 37.18082 67.90333 15.03658 7.437027       40.10627 
1 1 1 -21 12 15 o 72.76811 33.80851  37.43655       35.42603  37.43655       35.42603  0.000000       0.000000  72.76811 33.80851 ?        ?        ?              ?        
1 1 1 -21 12 16 o 62.42024 29.26060  19.60469       27.51841  19.60469       27.51841  0.000000       0.000000  62.42024 29.26060 ?        ?        ?              ?        
1 1 1 -21 12 17 o 72.61122 27.81968  31.42671       16.90691  31.42671       16.90691  0.000000       0.000000  72.61122 27.81968 ?        ?        ?              ?        
1 1 1 -21 12 18 o 24.98226 11.11837  -0.4064262     3.346039  0.000000       0.000000  -0.4064262     3.346039  ?        ?        24.98226 11.11837 ?              ?        
1 1 1 -21 12 19 o 50.55295 11.21904  8.957824       3.711797  15.49471       6.476807  5.760929       4.529387  61.19244 17.05824 39.91346 14.57683 21.27899       22.43808 
1 1 1 -21 13 1  o 134.0189 15.19721  58.60915       12.18081  58.60915       12.18081  0.000000       0.000000  134.0189 15.19721 ?        ?        ?              ?        
1 1 1 -21 13 2  o 104.8422 11.87955  37.83039       6.907931  32.82454       11.05659  41.03556       8.847235  96.30998 19.85554 113.3744 13.04807 -17.06445      23.75909 
1 1 1 -21 13 3  o 113.4321 16.68269  42.78243       11.31744  42.78243       11.31744  0.000000       0.000000  113.4321 16.68269 ?        ?        ?              ?        
1 1 1 -21 13 4  o 84.99046 11.74598  26.25381       5.600484  17.28059       8.892487  32.15286       7.210079  69.20526 20.21782 100.7757 11.96294 -31.57040      23.49196 
1 1 1 -21 13 5  o 72.29472 21.37722  19.28907       9.888530  19.28907       9.888530  0.000000       0.000000  72.29472 21.37722 ?        ?        ?              ?        
1 1 1 -21 13 6  o 133.8203 24.89063  68.76220       19.18750  68.76220       19.18750  0.000000       0.000000  133.8203 24.89063 ?        ?        ?              ?        
1 1 1 -21 13 7  o 33.54601 16.63109  -24.11175      12.61208  -24.11175      12.61208  0.000000       0.000000  33.54601 16.63109 ?        ?        ?              ?        
1 1 1 -21 13 8  o 29.86516 13.78148  -3.360225      5.739789  0.000000       0.000000  -3.360225      5.739789  ?        ?        29.86516 13.78148 ?              ?        
1 1 1 -21 13 9  o 49.25191 23.70501  -13.32775      20.59205  -13.32775      20.59205  0.000000       0.000000  49.25191 23.70501 ?        ?        ?              ?        
1 1 1 -21 13 10 o 17.95360 8.971742  -10.18019      3.982055  0.000000       0.000000  -10.18019      3.982055  ?        ?        17.95360 8.971742 ?              ?        
1 1 1 -21 13 11 o 52.15363 16.63980  5.387934       4.806294  10.01278       28.68942  5.254385       4.875194  63.01976 29.64844 41.28750 15.11630 21.73226       33.27961 
1 1 1 -21 13 12 o 74.47878 19.77531  18.50350       6.868292  52.29982       32.90722  16.96419       7.022965  81.29372 35.57094 67.66383 17.29044 13.62990       39.55062 
1 1 1 -21 13 13 o 69.73088 19.02735  16.79681       6.486009  48.33836       33.05888  15.53408       6.614564  75.15761 34.06790 64.30415 16.95697 10.85346       38.05470 
1 1 1 -21 13 14 f 61.86657 18.15823  1.501691       5.174131  62.53475       24.05570  -1.458881      5.298138  93.96178 33.69383 29.77135 13.55031 64.19043       36.31646 
1 1 1 -21 13 15 o 87.35182 12.70468  26.26927       6.637156  0.000000       0.000000  26.26927       6.637156  ?        ?        87.35182 12.70468 ?              ?        
1 1 1 -21 13 16 o 42.66082 14.68550  2.771345       4.190781  7.421232       33.32187  2.696614       4.224322  52.24193 26.08314 33.07970 13.50280 19.16223       29.37101 
1 1 1 -21 13 17 o 48.23562 24.08695  1.950845       28.46988  1.950845       28.46988  0.000000       0.000000  48.23562 24.08695 ?        ?        ?              ?        
1 1 1 -21 14 1  o 64.97845 13.18545  16.31500       5.586673  10.95752       9.314899  19.32477       6.981750  55.80635 20.81068 74.15055 16.19689 -18.34420      26.37089 
1 1 1 -21 14 2  o 81.91570 12.98210  24.77703       6.090329  22.72727       9.811639  26.06183       7.767995  76.92084 20.81964 86.91055 15.51393 -9.989716      25.96420 
1 1 1 -21 14 3  o 92.91896 13.97526  31.58294       7.502462  38.47614       11.41229  26.33642       9.956290  102.3483 19.35329 83.48961 20.16635 18.85871       27.95052 
1 1 1 -21 14 4  o 46.26049 12.86970  6.173347       5.171205  6.161030       8.057351  6.181974       6.743241  46.99975 18.84053 45.52124 17.53715 1.478508       25.73941 
1 1 1 -21 14 5  o 41.07818 13.17982  -1.488941      4.745673  8.449122       12.89763  -3.045106      5.103720  54.18764 22.96627 27.96872 12.93757 26.21893       26.35963 
1 1 1 -21 14 6  o 91.23597 14.53362  21.91347       6.801661  59.59331       15.68562  13.18786       7.548226  123.2678 22.08807 59.20414 18.89502 64.06364       29.06724 
1 1 1 -21 14 7  o 45.98003 21.04315  -0.6659452E-03 13.00467  -0.6659452E-03 13.00467  0.000000       0.000000  45.98003 21.04315 ?        ?        ?              ?        
1 1 1 -21 14 8  o 60.49961 24.85357  15.41267       14.42631  15.41267       14.42631  0.000000       0.000000  60.49961 24.85357 ?        ?        ?              ?        
1 1 1 -21 14 9  o 33.46955 13.71672  2.267241       4.381135  0.000000       0.000000  2.267241       4.381135  ?        ?        33.46955 13.71672 ?              ?        
1 1 1 -21 14 10 o 31.80543 14.26297  -0.5540079     5.619464  0.000000       0.000000  -0.5540079     5.619464  ?        ?        31.80543 14.26297 ?              ?        
1 1 1 -21 14 11 o 37.36848 15.04481  3.780329       5.162166  0.000000       0.000000  3.780329       5.162166  ?        ?        37.36848 15.04481 ?              ?        
1 1 1 -21 14 12 o 80.36450 14.69490  23.64814       6.802535  0.000000       0.000000  23.64814       6.802535  ?        ?        80.36450 14.69490 ?              ?        
1 1 1 -21 14 13 o 40.10329 15.06088  5.614110       4.895600  0.000000       0.000000  5.614110       4.895600  ?        ?        40.10329 15.06088 ?              ?        
1 1 1 -21 14 14 o 59.04527 17.34962  10.00603       5.392124  51.56232       22.20488  7.401942       5.558503  74.39547 30.72811 43.69506 16.11897 30.70041       34.69925 
1 1 1 -21 15 1  o 133.7865 11.27033  63.66165       8.890057  71.56161       14.03276  58.36533       11.48994  139.2337 16.85204 128.3393 14.96965 10.89439       22.54067 
1 1 1 -21 15 2  o 57.94102 13.58968  13.77442       5.459420  12.62892       9.238502  14.38910       6.767480  55.22747 20.69947 60.65459 17.61390 -5.427120      27.17936 
1 1 1 -21 15 3  o 44.38707 12.67462  6.212628       4.883574  5.584071       9.419818  6.443667       5.711006  45.34798 19.43467 43.42616 16.27506 1.921814       25.34925 
1 1 1 -21 15 4  o 39.37128 12.54649  1.681108       5.625681  -4.287976      12.58054  3.173044       6.289561  40.55620 19.24456 38.18637 16.10294 2.369831       25.09299 
1 1 1 -21 15 5  o 90.79079 15.34100  36.18258       7.259057  35.99562       16.11567  36.23016       8.130578  79.27148 27.65531 102.3101 13.28791 -23.03860      30.68199 
1 1 1 -21 15 6  o 38.88044 19.08645  -13.24172      15.26362  -13.24172      15.26362  0.000000       0.000000  38.88044 19.08645 ?        ?        ?              ?        
1 1 1 -21 15 7  o 62.79832 15.08650  17.70402       6.049074  18.98966       16.54984  17.50578       6.498729  58.32085 25.37910 67.27579 16.31905 -8.954937      30.17300 
1 1 1 -21 15 8  o 44.28728 13.57585  4.990655       5.373756  11.28285       12.47608  3.557401       5.954410  51.05976 22.12694 37.51482 15.73574 13.54494       27.15170 
1 1 1 -21 15 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -21 15 10 o 41.67117 19.35892  2.346190       11.61110  2.346190       11.61110  0.000000       0.000000  41.67117 19.35892 ?        ?        ?              ?        
1 1 1 -21 16 1  o 34.64714 15.45350  1.416959       6.502197  1.416959       6.502197  0.000000       0.000000  34.64714 15.45350 ?        ?        ?              ?        
1 1 1 -20 0  1  o 96.06551 22.54420  43.78720       10.62796  47.15863       11.28575  17.36864       31.59204  122.0021 16.27919 70.12893 42.04702 -0.000000      0.000000 
1 1 1 -20 0  2  o 320.7895 43.40238  375.2893       71.05565  461.0013       99.21754  285.0427       101.8083  373.2497 46.37586 268.3293 73.37811 -0.000000      0.000000 
1 1 1 -20 0  3  o 271.0238 36.42767  263.6439       50.15066  322.7143       69.23801  198.4489       72.73891  315.2481 38.21846 226.7995 62.02621 -0.000000      0.000000 
1 1 1 -20 0  4  o 116.8702 16.29372  43.47598       10.75531  43.47598       10.75531  0.000000       0.000000  116.8702 16.29372 116.8702 16.29372 -0.000000      0.000000 
1 1 1 -20 0  5  o 26.01091 13.56269  -9.407557      5.478476  -8.838442      5.763458  -14.73918      17.64058  17.19172 12.29093 34.83010 24.18096 -0.000000      0.000000 
1 1 1 -20 0  6  o 24.99768 15.77014  0.8298417      5.006815  0.8298417      5.006815  0.000000       0.000000  24.99768 15.77014 24.99768 15.77014 -0.000000      0.000000 
1 1 1 -20 0  7  o 188.7295 24.83908  125.2925       23.55273  158.4532       32.58199  88.99946       34.08609  223.5983 25.18727 153.8607 42.81963 -0.000000      0.000000 
1 1 1 -20 0  8  o 105.9466 17.52908  44.49442       9.671266  66.46866       13.28828  19.74488       14.10247  145.9454 15.68171 65.94783 31.35537 -0.000000      0.000000 
1 1 1 -20 0  9  o 286.2036 27.53933  273.2631       44.39910  291.8097       62.39167  254.2354       63.19567  298.1881 36.44079 274.2190 41.30046 -0.000000      0.000000 
1 1 1 -20 0  10 f 39.52464 15.06506  6.534240       5.541403  9.684394       6.356541  -3.439726      11.31068  46.89050 21.13669 32.15879 21.47242 -0.000000      0.000000 
1 1 1 -20 0  11 o 38.60535 24.20982  2.849112       11.60346  0.000000       0.000000  2.849112       11.60346  38.60535 24.20982 38.60535 24.20982 -0.000000      0.000000 
1 1 1 -20 0  12 o 55.63845 25.42814  13.87524       9.213215  0.000000       0.000000  13.87524       9.213215  55.63845 25.42814 55.63845 25.42814 -0.000000      0.000000 
1 1 1 -20 0  13 o 81.25252 22.68045  24.31792       9.535817  0.000000       0.000000  24.31792       9.535817  81.25252 22.68045 81.25252 22.68045 -0.000000      0.000000 
1 1 1 -20 0  14 o 52.10503 23.40947  12.11145       7.797144  0.000000       0.000000  12.11145       7.797144  52.10503 23.40947 52.10503 23.40947 -0.000000      0.000000 
1 1 1 -20 0  15 o 24.61540 16.52762  -2.515223      6.867918  0.000000       0.000000  -2.515223      6.867918  24.61540 16.52762 24.61540 16.52762 -0.000000      0.000000 
1 1 1 -20 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 0  17 o 191.9364 25.48708  121.9813       27.81556  0.000000       0.000000  121.9813       27.81556  191.9364 25.48708 191.9364 25.48708 -0.000000      0.000000 
1 1 1 -20 0  18 o 131.4151 19.59543  56.77101       14.39255  0.000000       0.000000  56.77101       14.39255  131.4151 19.59543 131.4151 19.59543 -0.000000      0.000000 
1 1 1 -20 0  19 o 57.58194 23.43336  14.42032       7.923092  0.000000       0.000000  14.42032       7.923092  57.58194 23.43336 57.58194 23.43336 -0.000000      0.000000 
1 1 1 -20 0  20 o 53.66419 20.92774  12.22174       6.411354  0.000000       0.000000  12.22174       6.411354  53.66419 20.92774 53.66419 20.92774 -0.000000      0.000000 
1 1 1 -20 0  21 o 55.21571 23.36019  13.59413       7.803944  0.000000       0.000000  13.59413       7.803944  55.21571 23.36019 55.21571 23.36019 -0.000000      0.000000 
1 1 1 -20 0  22 o 211.7861 29.49043  156.8172       35.28177  0.000000       0.000000  156.8172       35.28177  211.7861 29.49043 211.7861 29.49043 -0.000000      0.000000 
1 1 1 -20 0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 0  24 o 28.70639 18.66823  0.2283938      7.709821  0.000000       0.000000  0.2283938      7.709821  28.70639 18.66823 28.70639 18.66823 -0.000000      0.000000 
1 1 1 -20 0  25 o 39.11536 20.80042  7.351836       6.578375  0.000000       0.000000  7.351836       6.578375  39.11536 20.80042 39.11536 20.80042 -0.000000      0.000000 
1 1 1 -20 0  26 o 44.93804 21.54227  9.855178       6.670525  0.000000       0.000000  9.855178       6.670525  44.93804 21.54227 44.93804 21.54227 -0.000000      0.000000 
1 1 1 -20 0  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 0  28 o 88.48344 9.780001  25.15603       5.013955  0.000000       0.000000  25.15603       5.013955  88.48344 9.780001 88.48344 9.780001 -0.000000      0.000000 
1 1 1 -20 0  29 o 141.3016 10.89656  64.42619       9.082434  0.000000       0.000000  64.42619       9.082434  141.3016 10.89656 141.3016 10.89656 -0.000000      0.000000 
1 1 1 -20 1  1  o 188.5723 14.16831  109.1168       15.91480  97.22829       22.32063  121.4106       22.69797  177.8904 20.98011 199.2542 19.04729 -21.36380      28.33662 
1 1 1 -20 1  2  o 221.1107 14.22148  149.8237       18.79978  144.9896       26.22309  154.9357       26.96630  217.4288 20.16604 224.7927 20.05824 -7.363922      28.44296 
1 1 1 -20 1  3  o 189.4626 14.67622  102.5610       16.01106  75.33634       19.94685  151.8758       26.84612  156.4545 21.31768 222.4708 20.17726 -66.01637      29.35243 
1 1 1 -20 1  4  o 120.9955 13.68895  45.90076       8.756822  44.67415       15.98919  46.42631       10.46599  118.2045 23.44550 123.7866 14.13710 -5.582153      27.37789 
1 1 1 -20 1  5  o 130.6551 11.13668  51.59970       8.668022  58.42391       12.78173  45.78889       11.79456  138.6508 15.41420 122.6593 16.07811 15.99147       22.27337 
1 1 1 -20 1  6  o 299.4279 17.78940  280.3601       31.64836  241.0167       44.04406  322.3603       45.50685  276.9362 26.59263 321.9197 23.63649 -44.98355      35.57881 
1 1 1 -20 1  7  o 133.4659 10.28964  54.46341       8.043294  55.90582       10.45603  52.37272       12.58832  135.8756 12.86706 131.0562 16.06068 4.819412       20.57928 
1 1 1 -20 1  8  o 112.4280 9.044775  38.14272       5.959420  37.50143       7.668182  39.12077       9.469911  111.3816 11.51152 113.4744 13.95410 -2.092773      18.08955 
1 1 1 -20 1  9  o 128.5663 8.794951  49.78021       6.702230  47.78952       8.832386  52.48249       10.29062  125.6493 11.75362 131.4834 13.08652 -5.834137      17.58990 
1 1 1 -20 1  10 o 59.00315 15.20156  7.280630       5.130591  6.282242       5.508612  13.81509       14.09280  47.15311 16.18458 70.85319 25.73730 -23.70008      30.40312 
1 1 1 -20 1  11 o 133.3032 14.50563  61.92924       9.398127  68.29871       11.04528  45.22219       17.88854  149.9121 12.31951 116.6943 26.26562 33.21777       29.01126 
1 1 1 -20 1  12 o 107.1007 11.62586  34.85265       7.446698  34.85265       7.446698  0.000000       0.000000  107.1007 11.62586 ?        ?        ?              ?        
1 1 1 -20 1  13 o 91.03781 14.16371  26.20918       7.240253  24.21788       8.968320  29.93601       12.26909  86.73642 17.88297 95.33920 21.96912 -8.602776      28.32742 
1 1 1 -20 1  14 o 107.4698 13.38568  37.23334       8.184251  38.68990       10.59593  35.07924       12.88571  111.7215 15.85828 103.2182 21.56899 8.503296       26.77137 
1 1 1 -20 1  15 o 68.78506 12.70030  16.67805       6.082604  23.51825       7.410543  2.554090       10.64864  87.29149 14.19488 50.27863 21.06409 37.01286       25.40060 
1 1 1 -20 1  16 o 165.4051 20.51623  87.82199       20.29517  87.82199       20.29517  0.000000       0.000000  165.4051 20.51623 ?        ?        ?              ?        
1 1 1 -20 1  17 o 168.8210 15.35243  93.12405       15.42317  102.7862       21.78439  83.41339       21.83901  178.4336 20.41373 159.2084 22.93616 19.22527       30.70485 
1 1 1 -20 1  18 o 72.66385 11.84307  17.22144       5.362243  25.02547       7.608627  9.520227       7.558336  89.61238 14.19685 55.71531 18.96002 33.89707       23.68613 
1 1 1 -20 1  19 o 96.46558 11.46216  29.90041       6.407029  35.05205       9.218825  25.08725       8.910834  105.7279 14.57941 87.20330 17.69083 18.52457       22.92432 
1 1 1 -20 1  20 o 105.1589 14.99048  34.92054       9.427748  0.000000       0.000000  34.92054       9.427748  ?        ?        105.1589 14.99048 ?              ?        
1 1 1 -20 1  21 o 89.16626 13.04001  26.64013       6.703399  27.46767       9.945008  25.95108       9.074727  90.16092 19.04056 88.17161 17.82204 1.989311       26.08003 
1 1 1 -20 1  22 o 115.1780 12.28175  42.94730       8.434959  47.70146       12.38670  38.83640       11.51826  121.2452 17.08223 109.1108 17.65114 12.13446       24.56350 
1 1 1 -20 1  23 o 58.51487 12.61867  9.531337       5.459313  19.97475       8.319000  1.631760       7.235221  76.28258 18.43885 40.74717 17.23172 35.53541       25.23734 
1 1 1 -20 1  24 o 120.0902 17.39647  47.96937       12.49439  0.000000       0.000000  47.96937       12.49439  ?        ?        120.0902 17.39647 ?              ?        
1 1 1 -20 1  25 o 148.0271 14.66287  78.05006       12.92484  84.76458       18.23208  71.26675       18.32524  155.7213 19.57681 140.3328 21.83454 15.38850       29.32573 
1 1 1 -20 1  26 o 48.94430 17.88312  7.820473       6.818206  7.820473       6.818206  0.000000       0.000000  48.94430 17.88312 ?        ?        ?              ?        
1 1 1 -20 1  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 1  28 o 31.85491 9.932047  0.1553401      3.053277  -0.6574597     3.445230  3.130206       6.591134  25.13078 11.22597 38.57904 16.38780 -13.44826      19.86409 
1 1 1 -20 1  29 o 39.07369 11.37126  4.212213       3.171424  5.386588       9.371102  4.060312       3.370296  43.15399 18.92974 34.99340 12.60504 8.160595       22.74251 
1 1 1 -20 2  1  o 106.3318 12.80921  37.66783       7.501138  22.35790       11.14534  50.34518       10.14194  83.63888 21.98998 129.0247 13.14322 -45.38583      25.61842 
1 1 1 -20 2  2  o 220.3076 13.23995  148.3829       17.42913  139.8880       24.31229  157.3645       24.99909  213.7466 19.01868 226.8686 18.42483 -13.12199      26.47989 
1 1 1 -20 2  3  o 269.4286 25.37366  250.3676       35.79196  201.2977       61.65010  275.3159       43.95895  241.4813 44.32113 297.3759 24.71697 -55.89464      50.74732 
1 1 1 -20 2  4  o 183.7062 11.53157  101.6072       12.59583  89.51299       16.84362  116.9512       18.97211  171.4202 16.42961 195.9922 16.18567 -24.57202      23.06313 
1 1 1 -20 2  5  o 201.4299 14.09310  129.1926       16.21621  166.3932       22.48039  88.83627       23.41448  233.7268 16.08233 169.1330 23.14781 64.59380       28.18621 
1 1 1 -20 2  6  o 110.2565 9.879553  37.25736       6.444313  32.05865       9.309239  42.04099       8.929863  102.6542 15.16322 117.8589 12.66882 -15.20470      19.75911 
1 1 1 -20 2  7  o 238.3990 14.99648  176.0189       21.36942  174.1083       29.66143  178.0808       30.81333  237.1698 20.91156 239.6281 21.50080 -2.458313      29.99296 
1 1 1 -20 2  8  o 271.8020 19.05317  225.7005       28.09392  213.7344       33.02944  257.0074       53.42484  262.3941 21.04751 281.2100 31.76627 -18.81586      38.10635 
1 1 1 -20 2  9  o 228.0443 18.97744  164.4655       22.60790  162.9117       26.26483  168.9094       44.41640  229.5181 19.13425 226.5705 32.77885 2.947601       37.95488 
1 1 1 -20 2  10 o 202.0481 20.43694  139.5424       19.81016  145.4057       22.84171  121.7467       39.79374  217.1098 17.59150 186.9863 36.89462 30.12349       40.87387 
1 1 1 -20 2  11 o 201.5248 21.78445  146.6632       21.22178  159.6363       24.88735  112.0947       40.62529  226.8019 18.34787 176.2477 39.51715 50.55423       43.56890 
1 1 1 -20 2  12 o 65.42508 15.15577  13.66705       5.813809  13.66705       5.813809  0.000000       0.000000  65.42508 15.15577 ?        ?        ?              ?        
1 1 1 -20 2  13 o 353.1386 31.19497  422.5753       65.88340  422.5753       65.88340  0.000000       0.000000  353.1386 31.19497 ?        ?        ?              ?        
1 1 1 -20 2  14 o 60.05053 18.72646  11.37610       7.453849  11.37610       7.453849  0.000000       0.000000  60.05053 18.72646 ?        ?        ?              ?        
1 1 1 -20 2  15 o 215.6433 27.14614  155.8823       35.00985  155.8823       35.00985  0.000000       0.000000  215.6433 27.14614 ?        ?        ?              ?        
1 1 1 -20 2  16 o 191.2293 23.93609  120.5852       27.37499  120.5852       27.37499  0.000000       0.000000  191.2293 23.93609 ?        ?        ?              ?        
1 1 1 -20 2  17 o 135.4398 17.87711  58.29039       14.48072  58.29039       14.48072  0.000000       0.000000  135.4398 17.87711 ?        ?        ?              ?        
1 1 1 -20 2  18 o 130.4870 17.44999  54.23577       13.61786  54.23577       13.61786  0.000000       0.000000  130.4870 17.44999 ?        ?        ?              ?        
1 1 1 -20 2  19 o 75.09369 17.85002  18.76417       7.898750  18.76417       7.898750  0.000000       0.000000  75.09369 17.85002 ?        ?        ?              ?        
1 1 1 -20 2  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 2  21 o 43.36556 17.39121  3.656637       6.868632  3.656637       6.868632  0.000000       0.000000  43.36556 17.39121 ?        ?        ?              ?        
1 1 1 -20 2  22 o 64.24038 20.73880  13.99664       9.073405  13.99664       9.073405  0.000000       0.000000  64.24038 20.73880 ?        ?        ?              ?        
1 1 1 -20 2  23 o 110.3997 17.16132  40.00911       11.33091  40.00911       11.33091  0.000000       0.000000  110.3997 17.16132 ?        ?        ?              ?        
1 1 1 -20 2  24 o 45.04944 16.52492  5.887462       5.830067  5.887462       5.830067  0.000000       0.000000  45.04944 16.52492 ?        ?        ?              ?        
1 1 1 -20 2  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 2  26 o 99.27059 15.51216  33.44525       9.209565  33.44525       9.209565  0.000000       0.000000  99.27059 15.51216 ?        ?        ?              ?        
1 1 1 -20 2  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 2  28 o 47.11733 16.30576  8.308764       5.596975  8.308764       5.596975  0.000000       0.000000  47.11733 16.30576 ?        ?        ?              ?        
1 1 1 -20 2  29 o 30.42196 9.913481  0.6224296E-01  3.034485  -1.445168      8.353317  0.2914063      3.256986  35.07562 16.33646 25.76829 11.23514 9.307325       19.82696 
1 1 1 -20 3  1  o 171.7221 9.879526  88.26110       10.08143  101.5843       15.28179  77.99475       13.41460  183.0521 13.95897 160.3922 13.98454 22.65993       19.75905 
1 1 1 -20 3  2  o 171.9654 22.32192  126.4719       18.90411  42.90985       36.54757  156.9947       22.08847  116.9359 41.57331 226.9948 16.27060 -110.0588      44.64384 
1 1 1 -20 3  3  o 139.6279 15.15558  66.18510       11.32949  38.32529       16.95461  88.66143       15.22865  108.4399 26.39226 170.8159 14.90688 -62.37597      30.31116 
1 1 1 -20 3  4  o 265.2488 13.86455  230.5079       20.50205  160.3310       31.86495  280.0807       26.78164  226.9169 23.48011 303.5807 14.75084 -76.66382      27.72909 
1 1 1 -20 3  5  o 197.9056 11.13707  118.6934       13.10084  101.5650       17.86753  138.6085       19.26620  182.3998 16.37924 213.4115 15.09496 -31.01167      22.27414 
1 1 1 -20 3  6  o 476.9525 65.32693  1145.776       179.6114  1149.302       254.0139  1142.250       254.0039  478.2002 92.15992 475.7047 92.61200 2.495544       130.6539 
1 1 1 -20 3  7  o 175.9832 16.29403  93.77755       16.39114  86.83564       20.09539  107.5771       28.33280  167.5060 20.05948 184.4604 25.68266 -16.95441      32.58806 
1 1 1 -20 3  8  o 101.2811 16.82656  23.06254       5.207880  21.78388       5.345801  46.88811       23.07574  84.91320 10.52668 117.6490 31.96437 -32.73581      33.65311 
1 1 1 -20 3  9  o 169.8074 15.33943  91.83649       13.26412  93.39315       15.30849  87.14787       26.56786  174.8428 14.63990 164.7719 26.96044 10.07089       30.67885 
1 1 1 -20 3  10 o 234.5546 19.32703  171.2836       27.11162  171.2836       27.11162  0.000000       0.000000  234.5546 19.32703 ?        ?        ?              ?        
1 1 1 -20 3  11 o 182.6323 15.46572  102.6203       16.89250  102.6203       16.89250  0.000000       0.000000  182.6323 15.46572 ?        ?        ?              ?        
1 1 1 -20 3  12 o 158.1346 13.58549  76.60508       12.84838  76.60508       12.84838  0.000000       0.000000  158.1346 13.58549 ?        ?        ?              ?        
1 1 1 -20 3  13 f 161.5312 13.72695  80.15671       13.26101  80.15671       13.26101  0.000000       0.000000  161.5312 13.72695 ?        ?        ?              ?        
1 1 1 -20 3  14 o 56.52287 13.25062  10.19642       4.401373  10.19642       4.401373  0.000000       0.000000  56.52287 13.25062 ?        ?        ?              ?        
1 1 1 -20 3  15 o 172.5426 22.43453  109.9391       21.65683  128.6967       28.30497  83.45235       33.63475  197.9497 23.90901 147.1356 37.96829 50.81409       44.86906 
1 1 1 -20 3  16 o 206.2322 26.36464  143.7490       32.51805  143.7490       32.51805  0.000000       0.000000  206.2322 26.36464 ?        ?        ?              ?        
1 1 1 -20 3  17 o 72.50970 18.17783  15.16349       7.412962  14.95513       7.878686  16.77129       21.88538  67.25102 18.83768 77.76839 31.09462 -10.51737      36.35566 
1 1 1 -20 3  18 o 37.70689 12.54586  -7.125614      6.609576  -4.245464      7.645456  -15.64649      13.15037  35.35415 16.16329 40.05964 19.19226 -4.705494      25.09172 
1 1 1 -20 3  19 o 68.51326 15.70242  14.43635       6.417744  13.40653       7.244782  18.19016       13.83182  63.52215 18.15955 73.50437 25.62215 -9.982224      31.40484 
1 1 1 -20 3  20 o 117.3498 15.82875  43.88577       11.10901  43.88577       11.10901  0.000000       0.000000  117.3498 15.82875 ?        ?        ?              ?        
1 1 1 -20 3  21 o 190.9046 25.28897  128.6985       28.87312  128.6985       28.87312  0.000000       0.000000  190.9046 25.28897 ?        ?        ?              ?        
1 1 1 -20 3  22 o 38.01662 12.25955  -4.189278      5.442042  -6.106219      6.383246  0.9115110      10.41252  29.61144 13.94743 46.42180 20.16570 -16.81036      24.51910 
1 1 1 -20 3  23 o 99.08401 13.76970  37.89589       9.241661  66.41785       12.55939  4.216728       13.64770  143.8028 14.60343 54.36525 23.34862 89.43752       27.53940 
1 1 1 -20 3  24 o 42.06907 16.76132  3.971592       6.337105  3.971592       6.337105  0.000000       0.000000  42.06907 16.76132 ?        ?        ?              ?        
1 1 1 -20 3  25 o 119.9290 14.85707  53.37897       10.13507  58.93292       13.50487  46.21746       15.33530  131.2651 17.20264 108.5928 24.22808 22.67224       29.71415 
1 1 1 -20 3  26 o 99.59202 21.02637  38.17281       12.13070  0.000000       0.000000  38.17281       12.13070  ?        ?        99.59202 21.02637 ?              ?        
1 1 1 -20 3  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 3  28 o 30.67684 9.711618  0.3908284      3.328676  1.986358       3.638269  -7.805413      8.246123  30.59242 12.51435 30.76126 14.85440 -0.1688442     19.42324 
1 1 1 -20 3  29 o 83.56378 7.855101  23.91708       3.907230  23.40796       5.752151  24.35324       5.323972  82.15562 11.70703 84.97195 10.47644 -2.816330      15.71020 
1 1 1 -20 4  1  o 242.4402 14.33224  185.8362       17.67175  172.7479       35.37230  190.1894       20.40004  234.5194 25.21960 250.3610 13.62442 -15.84154      28.66449 
1 1 1 -20 4  2  o 188.1602 10.70369  109.9476       11.66759  97.96682       18.36103  118.0621       15.11075  178.9086 17.16009 197.4119 12.79872 -18.50330      21.40738 
1 1 1 -20 4  3  o 53.88368 11.77838  8.937225       4.265185  6.318130       6.491658  10.92664       5.657732  48.92540 17.50760 58.84196 15.76087 -9.916565      23.55676 
1 1 1 -20 4  4  o 207.5031 12.01466  131.0827       14.86554  120.2480       20.14746  144.0295       22.02371  198.1449 17.00165 216.8614 16.98095 -18.71646      24.02933 
1 1 1 -20 4  5  o 297.1854 15.09784  276.9951       26.50229  231.4580       37.80062  321.0188       37.16719  271.8932 23.24632 322.4776 19.27143 -50.58435      30.19569 
1 1 1 -20 4  6  o 194.4926 14.61435  118.7804       16.78886  106.1914       24.83755  129.3714       22.78153  184.2063 22.54540 204.7789 18.60165 -20.57265      29.22869 
1 1 1 -20 4  7  o 88.71414 15.07351  27.06710       6.148993  28.26944       6.636295  19.77039       16.34841  96.61275 11.48537 80.81552 27.87345 15.79723       30.14702 
1 1 1 -20 4  8  o 332.2863 22.95235  389.1077       38.97502  311.4144       72.68435  420.4630       46.17475  297.9555 40.78901 366.6170 21.05938 -68.66150      45.90470 
1 1 1 -20 4  9  o 235.7202 19.58179  173.3078       27.60549  173.3078       27.60549  0.000000       0.000000  235.7202 19.58179 ?        ?        ?              ?        
1 1 1 -20 4  10 o 189.4611 22.48519  113.9507       25.47786  113.9507       25.47786  0.000000       0.000000  189.4611 22.48519 ?        ?        ?              ?        
1 1 1 -20 4  11 o 180.6481 21.49372  103.5563       23.22155  103.5563       23.22155  0.000000       0.000000  180.6481 21.49372 ?        ?        ?              ?        
1 1 1 -20 4  12 o 98.77168 11.65400  29.74373       6.884203  29.74373       6.884203  0.000000       0.000000  98.77168 11.65400 ?        ?        ?              ?        
1 1 1 -20 4  13 o 164.3067 20.71736  86.13990       20.35803  86.13990       20.35803  0.000000       0.000000  164.3067 20.71736 ?        ?        ?              ?        
1 1 1 -20 4  14 o 106.9850 17.61696  41.62546       10.54425  46.20486       12.42251  29.82267       19.94332  121.3355 17.11888 92.63461 30.79567 28.70087       35.23392 
1 1 1 -20 4  15 o 106.1026 16.74903  41.95965       10.63690  53.76744       13.41601  21.97369       17.45426  130.6088 17.17531 81.59631 28.75984 49.01248       33.49805 
1 1 1 -20 4  16 o 75.63856 15.84232  18.55503       6.936919  18.55503       6.936919  0.000000       0.000000  75.63856 15.84232 ?        ?        ?              ?        
1 1 1 -20 4  17 o 82.80968 16.84530  19.31361       6.634047  17.48213       7.127725  31.17785       18.14138  72.97175 16.69429 92.64761 29.26359 -19.67586      33.69061 
1 1 1 -20 4  18 o 127.0618 16.71834  51.44247       12.70441  51.44247       12.70441  0.000000       0.000000  127.0618 16.71834 ?        ?        ?              ?        
1 1 1 -20 4  19 o 154.0790 16.96466  81.60045       14.76654  80.69502       18.77561  83.06863       23.90869  156.4685 20.06415 151.6895 27.36109 4.779007       33.92933 
1 1 1 -20 4  20 o 153.1744 16.89649  80.73463       14.56494  78.18040       18.32031  85.12216       24.01125  153.5487 19.94988 152.8000 27.27577 0.7487488      33.79298 
1 1 1 -20 4  21 f 61.41904 26.41297  5.849927       17.50639  0.000000       0.000000  5.849927       17.50639  ?        ?        61.41904 26.41297 ?              ?        
1 1 1 -20 4  22 o 83.26490 29.32688  27.02313       18.14617  0.000000       0.000000  27.02313       18.14617  ?        ?        83.26490 29.32688 ?              ?        
1 1 1 -20 4  23 o 73.26714 27.34463  20.03718       16.08889  0.000000       0.000000  20.03718       16.08889  ?        ?        73.26714 27.34463 ?              ?        
1 1 1 -20 4  24 o 69.12595 26.73534  18.05621       15.71959  0.000000       0.000000  18.05621       15.71959  ?        ?        69.12595 26.73534 ?              ?        
1 1 1 -20 4  25 o 42.03073 20.42549  -16.92535      16.24061  0.000000       0.000000  -16.92535      16.24061  ?        ?        42.03073 20.42549 ?              ?        
1 1 1 -20 4  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 4  27 o 88.83773 10.51132  25.78723       5.584716  25.78723       5.584716  0.000000       0.000000  88.83773 10.51132 ?        ?        ?              ?        
1 1 1 -20 4  28 o 72.43120 13.19196  24.11072       5.087734  24.92049       5.477664  19.02284       13.73040  86.38155 10.60299 58.48084 24.15963 27.90070       26.38391 
1 1 1 -20 5  1  o 284.8429 16.16895  260.2300       26.68510  222.4968       41.18541  287.5326       35.03345  264.7018 26.01598 304.9840 19.20700 -40.28226      32.33791 
1 1 1 -20 5  2  o 262.5410 15.96670  214.7507       24.82602  223.3938       38.12737  208.3891       32.71045  266.3766 23.93285 258.7054 21.14145 7.671295       31.93340 
1 1 1 -20 5  3  f 128.4643 10.84878  48.48935       8.170560  38.96070       10.46073  63.39752       13.08454  112.8772 15.49564 144.0514 15.18779 -31.17426      21.69756 
1 1 1 -20 5  4  o 118.3123 12.21743  44.44789       8.237320  51.97095       11.30206  35.92353       12.03071  130.5160 14.47930 106.1086 19.68280 24.40743       24.43487 
1 1 1 -20 5  5  o 110.3119 12.52527  38.07422       7.136419  38.04142       8.380434  38.16075       13.61232  111.9111 12.52124 108.7128 21.69673 3.198303       25.05054 
1 1 1 -20 5  6  o 246.3479 12.80734  189.1603       18.70796  166.5610       26.98267  210.0807       25.96101  231.4167 19.49593 261.2790 16.61387 -29.86230      25.61468 
1 1 1 -20 5  7  o 116.9107 12.96862  43.78573       7.912727  44.89826       9.423453  41.12608       14.57024  121.3982 12.97930 112.4232 22.45614 8.975029       25.93724 
1 1 1 -20 5  8  o 101.1612 12.84234  31.58212       6.324357  30.95886       7.161730  33.78960       13.47820  100.9082 11.86711 101.4142 22.77881 -0.5060043     25.68468 
1 1 1 -20 5  9  o 261.4283 33.45885  233.5428       52.31305  233.5428       52.31305  0.000000       0.000000  261.4283 33.45885 ?        ?        ?              ?        
1 1 1 -20 5  10 o 86.77030 11.20622  22.90142       5.815361  22.90142       5.815361  0.000000       0.000000  86.77030 11.20622 ?        ?        ?              ?        
1 1 1 -20 5  11 o 127.6543 11.34593  49.65281       8.662068  49.65281       8.662068  0.000000       0.000000  127.6543 11.34593 ?        ?        ?              ?        
1 1 1 -20 5  12 o 73.37918 15.24680  16.24513       5.608568  15.90698       6.049233  18.31571       14.96888  70.49183 14.81914 76.26653 26.65058 -5.774704      30.49361 
1 1 1 -20 5  13 o 180.3716 13.68333  103.8263       14.55005  83.58945       20.29427  125.2310       20.87163  161.2272 21.04694 199.5160 17.49171 -38.28883      27.36665 
1 1 1 -20 5  14 o 112.8757 15.82193  44.05872       9.716702  47.43578       11.83687  37.08143       17.01418  123.0652 16.08256 102.6863 27.25225 20.37894       31.64386 
1 1 1 -20 5  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 5  16 o 76.29987 15.27319  20.15391       6.856013  21.31666       7.939124  16.74324       13.59716  80.64861 16.99600 71.95111 25.38143 8.697502       30.54638 
1 1 1 -20 5  17 o 116.7358 12.02740  39.34946       7.827832  32.80933       9.253630  55.80402       14.67784  102.0669 15.15936 131.4047 18.67691 -29.33781      24.05480 
1 1 1 -20 5  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 5  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 5  20 o 208.2919 30.51042  164.5101       38.00730  0.000000       0.000000  164.5101       38.00730  ?        ?        208.2919 30.51042 ?              ?        
1 1 1 -20 5  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 5  22 o 145.5130 27.46928  81.09464       23.02903  0.000000       0.000000  81.09464       23.02903  ?        ?        145.5130 27.46928 ?              ?        
1 1 1 -20 5  23 o 65.18845 26.58462  13.65814       16.35550  0.000000       0.000000  13.65814       16.35550  ?        ?        65.18845 26.58462 ?              ?        
1 1 1 -20 5  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 5  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 5  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 5  27 o 47.23579 13.70535  8.123446       4.098855  8.123446       4.098855  0.000000       0.000000  47.23579 13.70535 ?        ?        ?              ?        
1 1 1 -20 5  28 o 20.17112 9.648729  -3.581529      3.294816  -3.581529      3.294816  0.000000       0.000000  20.17112 9.648729 ?        ?        ?              ?        
1 1 1 -20 6  1  o 115.6855 10.74633  39.16612       7.252615  30.05211       9.254127  53.67653       11.67671  98.94493 15.63852 132.4260 14.74351 -33.48105      21.49266 
1 1 1 -20 6  2  o 128.4859 14.96023  53.29699       10.91729  68.20072       15.52079  38.70187       15.35924  148.5622 17.46864 108.4095 24.29157 40.15278       29.92046 
1 1 1 -20 6  3  o 216.8944 12.01778  147.3445       15.31165  119.7397       22.08497  172.8947       21.24719  196.2752 18.81417 237.5137 14.95776 -41.23848      24.03555 
1 1 1 -20 6  4  o 135.3624 16.81186  48.23676       12.09088  90.00515       24.46618  34.73978       13.90786  167.8847 24.36738 102.8401 23.16863 65.04462       33.62372 
1 1 1 -20 6  5  o 170.0172 23.42506  102.6244       16.83761  92.81529       42.53863  104.4467       18.33506  156.1464 43.78339 183.8879 16.67181 -27.74150      46.85012 
1 1 1 -20 6  6  o 246.6193 23.70372  213.7045       26.41788  195.3901       57.31273  218.6456       29.76898  228.5585 43.51781 264.6801 18.80600 -36.12161      47.40744 
1 1 1 -20 6  7  o 141.8649 22.22834  71.47854       13.57869  64.11554       36.42239  72.66711       14.63367  130.3602 41.49540 153.3697 15.95392 -23.00958      44.45668 
1 1 1 -20 6  8  o 189.3172 18.00109  120.6370       16.97929  110.5837       32.86858  124.2963       19.83011  178.4940 31.96391 200.1405 16.56700 -21.64655      36.00218 
1 1 1 -20 6  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 6  10 o 131.1434 20.99253  54.93450       16.46483  54.93450       16.46483  0.000000       0.000000  131.1434 20.99253 ?        ?        ?              ?        
1 1 1 -20 6  11 o 81.67263 22.52956  22.32400       11.36230  22.32400       11.36230  0.000000       0.000000  81.67263 22.52956 ?        ?        ?              ?        
1 1 1 -20 6  12 o 76.64176 20.12231  19.48339       9.340963  0.000000       0.000000  19.48339       9.340963  ?        ?        76.64176 20.12231 ?              ?        
1 1 1 -20 6  13 o 139.8475 11.71291  61.39070       9.760093  54.59775       13.52437  68.77346       14.09929  131.5221 17.19381 148.1730 15.91043 -16.65091      23.42581 
1 1 1 -20 6  14 o 106.6079 13.37030  37.27245       7.814370  37.98074       9.618496  35.89724       13.40242  110.3640 14.57247 102.8518 22.42103 7.512283       26.74059 
1 1 1 -20 6  15 o 176.2405 11.76698  97.63268       12.22122  93.77958       15.86055  103.2638       19.17386  172.7382 15.35266 179.7429 17.83658 -7.004684      23.53397 
1 1 1 -20 6  16 o 41.08045 17.04595  2.037243       6.878459  0.000000       0.000000  2.037243       6.878459  ?        ?        41.08045 17.04595 ?              ?        
1 1 1 -20 6  17 o 103.6177 15.10612  33.93768       9.361235  33.93768       9.361235  0.000000       0.000000  103.6177 15.10612 ?        ?        ?              ?        
1 1 1 -20 6  18 o 59.14046 12.29004  11.05184       4.449953  9.740594       5.467565  13.62468       7.658730  54.55978 15.82870 63.72114 18.80511 -9.161354      24.58007 
1 1 1 -20 6  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 6  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 6  21 o 113.0131 21.94962  45.41741       14.30076  0.000000       0.000000  45.41741       14.30076  ?        ?        113.0131 21.94962 ?              ?        
1 1 1 -20 6  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 6  23 o 98.02396 23.00236  36.76045       13.25304  0.000000       0.000000  36.76045       13.25304  ?        ?        98.02396 23.00236 ?              ?        
1 1 1 -20 6  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 6  25 o 61.03178 22.21205  15.47820       10.50383  0.000000       0.000000  15.47820       10.50383  ?        ?        61.03178 22.21205 ?              ?        
1 1 1 -20 6  26 o 29.45174 9.939095  -2.074632      3.258723  -1.738950      3.484692  -4.413983      9.199149  23.58213 10.82938 35.32135 16.66934 -11.73923      19.87819 
1 1 1 -20 6  27 o 72.56847 12.75436  20.99020       4.801063  20.38646       5.353378  23.47155       10.85286  77.20203 11.59452 67.93491 22.72139 9.267120       25.50871 
1 1 1 -20 7  1  o 41.49469 14.64758  -9.727277      5.592086  -12.37375      21.34438  -9.532233      5.794489  57.64983 26.59349 25.33955 12.28790 32.31028       29.29516 
1 1 1 -20 7  2  o 217.9488 16.12153  146.0712       16.54128  161.2079       38.12818  142.5618       18.35895  220.4025 28.92566 215.4952 14.24505 4.907303       32.24306 
1 1 1 -20 7  3  o 146.3970 20.84653  81.39175       12.30220  59.30978       33.15334  84.91779       13.24804  126.2269 39.51519 166.5671 13.29891 -40.34026      41.69306 
1 1 1 -20 7  4  o 207.4759 12.56448  139.8753       13.88647  120.7358       25.31787  148.1106       16.60742  194.7698 21.73499 220.1820 12.61171 -25.41222      25.12897 
1 1 1 -20 7  5  f 123.2289 10.70527  46.51508       7.859646  51.46933       11.73381  42.48332       10.58516  129.1215 15.19478 117.3363 15.08408 11.78521       21.41053 
1 1 1 -20 7  6  o 216.1883 20.82491  148.5653       26.92536  148.5653       26.92536  0.000000       0.000000  216.1883 20.82491 ?        ?        ?              ?        
1 1 1 -20 7  7  o 297.2639 14.70940  281.6867       25.57722  280.5500       40.44104  282.4446       33.02011  294.7919 22.93826 299.7359 18.42016 -4.943970      29.41880 
1 1 1 -20 7  8  o 77.43341 13.38395  19.26484       5.882735  18.56941       7.189795  20.67335       10.23218  75.88310 16.32671 78.98373 21.21222 -3.100624      26.76789 
1 1 1 -20 7  9  o 289.0297 15.71992  277.2400       26.15204  234.7700       40.69289  307.1238       34.13462  266.1312 25.56681 311.9283 18.29759 -45.79709      31.43984 
1 1 1 -20 7  10 o 160.5213 15.55402  80.31278       14.93212  80.31278       14.93212  0.000000       0.000000  160.5213 15.55402 ?        ?        ?              ?        
1 1 1 -20 7  11 o 167.2637 24.34966  92.84202       24.35797  92.84202       24.35797  0.000000       0.000000  167.2637 24.34966 ?        ?        ?              ?        
1 1 1 -20 7  12 o 166.0119 10.87850  85.06560       10.69682  78.13721       13.99885  94.78723       16.58233  158.2810 14.78827 173.7428 15.95852 -15.46181      21.75701 
1 1 1 -20 7  13 o 29.59017 14.48813  -15.69281      8.620096  0.000000       0.000000  -15.69281      8.620096  ?        ?        29.59017 14.48813 ?              ?        
1 1 1 -20 7  14 o 143.2576 15.91702  64.84453       13.63721  0.000000       0.000000  64.84453       13.63721  ?        ?        143.2576 15.91702 ?              ?        
1 1 1 -20 7  15 o 74.49384 21.29316  18.95448       9.961535  0.000000       0.000000  18.95448       9.961535  ?        ?        74.49384 21.29316 ?              ?        
1 1 1 -20 7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 7  17 f 152.7497 11.84831  76.16093       10.53177  69.14107       16.38153  81.10661       13.75002  145.2173 18.86209 160.2822 14.34405 -15.06493      23.69663 
1 1 1 -20 7  18 o 28.83479 13.45607  -4.785475      5.711532  0.000000       0.000000  -4.785475      5.711532  ?        ?        28.83479 13.45607 ?              ?        
1 1 1 -20 7  19 o 233.3129 18.56750  180.2952       25.90827  0.000000       0.000000  180.2952       25.90827  ?        ?        233.3129 18.56750 ?              ?        
1 1 1 -20 7  20 o 60.01135 19.84931  12.19600       8.289162  0.000000       0.000000  12.19600       8.289162  ?        ?        60.01135 19.84931 ?              ?        
1 1 1 -20 7  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 7  22 o 189.0024 17.58431  122.0473       19.87646  0.000000       0.000000  122.0473       19.87646  ?        ?        189.0024 17.58431 ?              ?        
1 1 1 -20 7  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 7  24 o 51.01859 18.01161  9.399343       6.848638  0.000000       0.000000  9.399343       6.848638  ?        ?        51.01859 18.01161 ?              ?        
1 1 1 -20 7  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 7  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 8  1  o 210.1737 10.57722  136.4140       13.22621  139.1091       19.81018  134.2466       17.76575  211.7126 15.64571 208.6348 14.23805 3.077805       21.15444 
1 1 1 -20 8  2  o 134.5516 10.97843  55.86388       8.771358  58.65653       13.34267  53.73848       11.64006  137.2637 16.25328 131.8395 14.76262 5.424225       21.95686 
1 1 1 -20 8  3  o 81.22913 10.84036  18.65933       5.022258  10.28944       6.225008  34.26547       8.500172  56.90758 16.99223 105.5507 13.46543 -48.64309      21.68072 
1 1 1 -20 8  4  o 126.6641 10.09769  49.51175       7.645454  50.48648       11.02445  48.60859       10.61196  127.8247 14.42101 125.5035 14.13817 2.321213       20.19538 
1 1 1 -20 8  5  o 45.39316 12.18913  4.631204       4.365284  3.907237       5.362727  6.052982       7.515228  41.28746 15.70383 49.49885 18.64642 -8.211384      24.37825 
1 1 1 -20 8  6  o 171.3403 11.36469  93.56914       10.92897  85.35151       18.51430  97.96398       13.53962  164.0881 18.86618 178.5925 12.67643 -14.50433      22.72937 
1 1 1 -20 8  7  o 113.2233 10.09240  39.72335       6.823613  39.19574       9.884034  40.20379       9.431927  112.3848 14.70553 114.0618 13.82655 -1.677078      20.18480 
1 1 1 -20 8  8  o 295.4768 27.57409  297.1478       48.72714  297.1478       48.72714  0.000000       0.000000  295.4768 27.57409 ?        ?        ?              ?        
1 1 1 -20 8  9  o 192.8099 11.49415  115.2695       12.49442  121.2698       21.80743  112.3373       15.24462  195.0084 18.69842 190.6114 13.37277 4.397003       22.98829 
1 1 1 -20 8  10 o 182.8613 10.21290  114.0126       10.04910  72.14205       16.03254  141.1067       12.89693  150.6396 17.79578 215.0830 10.02614 -64.44347      20.42580 
1 1 1 -20 8  11 o 138.0531 31.75031  70.85530       25.66771  70.85530       25.66771  0.000000       0.000000  138.0531 31.75031 ?        ?        ?              ?        
1 1 1 -20 8  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 8  13 o 147.1551 13.09162  67.35933       11.52166  0.000000       0.000000  67.35933       11.52166  ?        ?        147.1551 13.09162 ?              ?        
1 1 1 -20 8  14 o 72.02903 16.08661  17.08093       6.754735  0.000000       0.000000  17.08093       6.754735  ?        ?        72.02903 16.08661 ?              ?        
1 1 1 -20 8  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 8  16 o 69.07552 11.44959  15.08881       5.062604  24.76933       7.539672  7.140785       6.831766  88.54546 14.23770 49.60558 17.93490 38.93989       22.89919 
1 1 1 -20 8  17 o 154.9115 11.73305  76.46746       9.939604  80.47147       18.26128  74.78185       11.84850  155.4023 19.64841 154.4208 12.82955 0.9815369      23.46609 
1 1 1 -20 8  18 o 117.8911 9.582802  44.53432       6.583768  41.23053       10.28809  46.82567       8.567883  113.3061 15.18222 122.4762 11.69703 -9.170105      19.16560 
1 1 1 -20 8  19 o 48.79108 13.60843  7.824433       4.120857  7.824433       4.120857  0.000000       0.000000  48.79108 13.60843 ?        ?        ?              ?        
1 1 1 -20 8  20 o 49.36098 10.22251  8.006725       3.240431  6.440735       4.454629  9.766649       4.722410  44.75465 14.53900 53.96730 14.37414 -9.212643      20.44501 
1 1 1 -20 8  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 8  22 o 101.1783 13.40410  33.68527       8.110940  0.000000       0.000000  33.68527       8.110940  ?        ?        101.1783 13.40410 ?              ?        
1 1 1 -20 8  23 o 76.17951 14.96626  20.41736       6.575408  0.000000       0.000000  20.41736       6.575408  ?        ?        76.17951 14.96626 ?              ?        
1 1 1 -20 8  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 8  25 o 36.44165 14.70805  3.743396       4.946924  3.743396       4.946924  0.000000       0.000000  36.44165 14.70805 ?        ?        ?              ?        
1 1 1 -20 9  1  o 42.03342 11.67118  2.697052       4.136937  0.8144834      5.069979  6.447588       7.156117  34.57260 14.51183 49.49425 18.28312 -14.92165      23.34236 
1 1 1 -20 9  2  o 161.9203 10.08751  81.40062       9.675174  80.58130       14.67537  82.03052       12.86767  160.7804 15.26193 163.0602 13.19489 -2.279755      20.17503 
1 1 1 -20 9  3  o 167.2703 11.41092  87.24651       11.18811  89.88202       17.75627  85.51122       14.40802  168.6263 17.60678 165.9143 14.52026 2.712082       22.82185 
1 1 1 -20 9  4  o 237.7367 11.69308  184.3343       15.65796  153.5438       25.52209  202.9184       19.82798  218.9533 19.49030 256.5201 12.92441 -37.56676      23.38616 
1 1 1 -20 9  5  o 151.7051 9.703687  70.78777       8.740292  75.43549       13.33379  67.28618       11.57355  155.8101 14.30907 147.6001 13.11093 8.210022       19.40737 
1 1 1 -20 9  6  f 144.6837 15.20935  65.43907       13.16063  65.43907       13.16063  0.000000       0.000000  144.6837 15.20935 ?        ?        ?              ?        
1 1 1 -20 9  7  f 45.73238 12.10464  5.305988       4.384253  5.548180       5.560273  4.907925       7.128402  44.96537 16.19112 46.49939 17.99825 -1.534016      24.20929 
1 1 1 -20 9  8  o 82.80530 15.04120  22.04743       7.174448  22.04743       7.174448  0.000000       0.000000  82.80530 15.04120 ?        ?        ?              ?        
1 1 1 -20 9  9  o 180.2976 11.62818  102.6260       11.60692  103.7281       20.71863  102.1219       14.01216  179.0695 19.34608 181.5257 12.90686 -2.456161      23.25636 
1 1 1 -20 9  10 o 115.9073 44.93668  62.64114       44.49176  62.64114       44.49176  0.000000       0.000000  115.9073 44.93668 ?        ?        ?              ?        
1 1 1 -20 9  11 o 129.9049 40.01323  73.56451       34.15020  73.56451       34.15020  0.000000       0.000000  129.9049 40.01323 ?        ?        ?              ?        
1 1 1 -20 9  12 f 154.3457 36.32262  96.89655       32.97047  96.89655       32.97047  0.000000       0.000000  154.3457 36.32262 ?        ?        ?              ?        
1 1 1 -20 9  13 o 80.19139 32.30936  20.75194       23.82661  20.75194       23.82661  0.000000       0.000000  80.19139 32.30936 ?        ?        ?              ?        
1 1 1 -20 9  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 9  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 9  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 9  17 o 72.75758 11.03271  17.76734       4.629821  16.75035       6.979222  18.56660       6.187205  70.29456 16.82524 75.22062 14.27564 -4.926064      22.06542 
1 1 1 -20 9  18 o 30.36303 9.273706  -1.035557      3.194790  2.394581       4.778028  -3.809120      4.296472  35.94799 14.47375 24.77806 11.59815 11.16993       18.54741 
1 1 1 -20 9  19 o 32.86804 14.42627  -0.4194599     5.449739  -0.4194599     5.449739  0.000000       0.000000  32.86804 14.42627 ?        ?        ?              ?        
1 1 1 -20 9  20 o 27.73179 12.00414  -0.1584526E-03 3.663683  -0.1584526E-03 3.663683  0.000000       0.000000  27.73179 12.00414 ?        ?        ?              ?        
1 1 1 -20 9  21 o 79.63396 8.656228  20.62716       3.924863  15.22551       5.293279  27.22368       5.849498  66.83939 13.70194 92.42852 10.58196 -25.58913      17.31246 
1 1 1 -20 9  22 o 97.02328 11.81819  30.93979       6.857619  0.000000       0.000000  30.93979       6.857619  ?        ?        97.02328 11.81819 ?              ?        
1 1 1 -20 9  23 o 110.6234 11.94349  41.10142       7.901774  0.000000       0.000000  41.10142       7.901774  ?        ?        110.6234 11.94349 ?              ?        
1 1 1 -20 9  24 o 30.07219 12.35390  1.910620       3.564425  1.910620       3.564425  0.000000       0.000000  30.07219 12.35390 ?        ?        ?              ?        
1 1 1 -20 10 1  o 169.0401 12.29089  89.24786       11.17093  94.90147       21.19888  87.07440       13.14395  170.4769 20.79223 167.6033 13.11285 2.873550       24.58178 
1 1 1 -20 10 2  o 188.2274 13.51505  108.7508       13.11475  125.5833       27.00208  103.5542       15.00322  194.0126 23.27132 182.4421 13.75033 11.57042       27.03009 
1 1 1 -20 10 3  o 132.1386 10.15823  54.32432       7.995293  56.85637       11.95146  52.27319       10.75677  134.7287 14.83250 129.5485 13.88364 5.180222       20.31646 
1 1 1 -20 10 4  o 97.55168 10.57535  30.38611       5.868832  38.89858       8.481129  22.56470       8.129591  112.1071 12.64952 82.99623 16.95117 29.11090       21.15071 
1 1 1 -20 10 5  o 208.3555 14.65146  144.7234       14.90311  136.6074       31.23952  147.1147       16.95711  198.9875 26.25018 217.7236 13.02267 -18.73608      29.30293 
1 1 1 -20 10 6  o 71.20702 10.98485  16.39661       4.552337  13.51365       6.187666  19.79831       6.721348  64.13805 16.14311 78.27598 14.90192 -14.13792      21.96969 
1 1 1 -20 10 7  o 130.0401 10.18467  51.41069       7.791707  66.03633       12.23168  41.42307       10.10787  145.2658 14.07915 114.8144 14.72032 30.45148       20.36934 
1 1 1 -20 10 8  o 108.2235 20.52905  36.82559       8.246567  51.14215       31.88871  35.79953       8.536966  109.3084 38.83628 107.1385 13.32329 2.169914       41.05809 
1 1 1 -20 10 9  o 97.58457 18.55127  33.16104       8.050034  32.54574       25.55974  33.22879       8.481681  92.17310 34.45289 102.9960 13.76940 -10.82295      37.10253 
1 1 1 -20 10 10 o 76.70466 22.79804  12.37675       5.866402  20.40425       55.37650  12.28564       5.899600  92.42032 42.70356 60.98900 15.98152 31.43132       45.59608 
1 1 1 -20 10 11 o 100.9939 24.43626  21.06669       7.203726  83.28485       45.26508  19.44993       7.296721  125.3344 46.03455 76.65343 16.41168 48.68095       48.87252 
1 1 1 -20 10 12 o 67.63223 19.76025  11.72325       5.574073  -36.22426      53.99855  12.23967       5.604011  74.42082 36.40087 60.84363 15.38983 13.57719       39.52050 
1 1 1 -20 10 13 o 85.93641 37.44554  24.63077       36.12896  24.63077       36.12896  0.000000       0.000000  85.93641 37.44554 ?        ?        ?              ?        
1 1 1 -20 10 14 o 50.15923 14.81991  8.215643       4.754167  0.000000       0.000000  8.215643       4.754167  ?        ?        50.15923 14.81991 ?              ?        
1 1 1 -20 10 15 o 114.0227 12.20587  40.82253       8.323509  0.000000       0.000000  40.82253       8.323509  ?        ?        114.0227 12.20587 ?              ?        
1 1 1 -20 10 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 10 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 10 18 o 119.1361 16.92750  48.12506       12.06098  48.12506       12.06098  0.000000       0.000000  119.1361 16.92750 ?        ?        ?              ?        
1 1 1 -20 10 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 10 20 o 57.72295 14.31448  11.65026       4.917390  0.000000       0.000000  11.65026       4.917390  ?        ?        57.72295 14.31448 ?              ?        
1 1 1 -20 10 21 o 155.5950 11.81080  80.16099       10.99059  0.000000       0.000000  80.16099       10.99059  ?        ?        155.5950 11.81080 ?              ?        
1 1 1 -20 10 22 o 46.62720 8.743546  7.564709       2.576226  4.891169       3.537076  10.58552       3.759784  37.94190 12.96995 55.31249 11.72940 -17.37059      17.48709 
1 1 1 -20 10 23 o 34.99820 13.20394  3.910024       3.771749  3.910024       3.771749  0.000000       0.000000  34.99820 13.20394 ?        ?        ?              ?        
1 1 1 -20 11 1  o 61.87848 15.33682  12.56752       5.647136  12.56752       5.647136  0.000000       0.000000  61.87848 15.33682 ?        ?        ?              ?        
1 1 1 -20 11 2  o 67.55587 15.47013  14.97648       6.115774  14.97648       6.115774  0.000000       0.000000  67.55587 15.47013 ?        ?        ?              ?        
1 1 1 -20 11 3  f 50.13381 11.57790  7.695031       4.127577  4.815068       5.890706  10.47283       5.785273  43.72069 16.49964 56.54694 16.24661 -12.82625      23.15579 
1 1 1 -20 11 4  o 196.4263 14.39685  119.9650       14.34349  142.8181       30.31837  113.3750       16.28072  203.0383 24.96788 189.8143 14.34162 13.22394       28.79370 
1 1 1 -20 11 5  o 92.25983 9.356607  26.59559       5.132640  23.03417       7.136132  30.41255       7.387702  85.64525 13.93199 98.87440 12.49336 -13.22915      18.71321 
1 1 1 -20 11 6  o 102.9808 9.476077  33.18096       5.830899  33.91145       8.460954  32.52022       8.046890  103.9881 13.60471 101.9735 13.19455 2.014633       18.95215 
1 1 1 -20 11 7  o 53.82809 24.95111  -8.562876      19.12795  -8.562876      19.12795  0.000000       0.000000  53.82809 24.95111 ?        ?        ?              ?        
1 1 1 -20 11 8  o 130.8618 36.03170  72.31686       29.09369  72.31686       29.09369  0.000000       0.000000  130.8618 36.03170 ?        ?        ?              ?        
1 1 1 -20 11 9  o 53.52565 17.12788  2.571355       5.661913  4.256204       25.10991  2.481102       5.811581  68.04548 30.35779 39.00581 15.87016 29.03967       34.25576 
1 1 1 -20 11 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 11 11 o 102.0301 13.04800  32.75947       7.961934  0.000000       0.000000  32.75947       7.961934  ?        ?        102.0301 13.04800 ?              ?        
1 1 1 -20 11 12 o 154.7285 25.09146  99.66645       12.73860  110.0158       50.57367  98.96536       13.16300  131.9131 48.62767 177.5440 12.39660 -45.63092      50.18292 
1 1 1 -20 11 13 o 112.1037 12.33880  39.56902       8.272546  0.000000       0.000000  39.56902       8.272546  ?        ?        112.1037 12.33880 ?              ?        
1 1 1 -20 11 14 o 110.2533 42.92868  74.25992       40.73871  74.25992       40.73871  0.000000       0.000000  110.2533 42.92868 ?        ?        ?              ?        
1 1 1 -20 11 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 11 16 o 90.06465 12.91158  26.14356       6.954724  0.000000       0.000000  26.14356       6.954724  ?        ?        90.06465 12.91158 ?              ?        
1 1 1 -20 11 17 o 67.12997 14.46469  16.22138       5.123705  16.48752       14.40714  16.18285       5.482101  65.00541 25.46848 69.25452 13.72100 -4.249115      28.92938 
1 1 1 -20 11 18 o 65.22537 19.11741  16.17118       7.939308  16.17118       7.939308  0.000000       0.000000  65.22537 19.11741 ?        ?        ?              ?        
1 1 1 -20 11 19 o 95.38992 11.16046  32.19925       5.689015  32.45425       10.13132  32.08181       6.875293  91.94277 19.05095 98.83707 11.63121 -6.894295      22.32093 
1 1 1 -20 11 20 o 82.18109 9.260651  23.77414       4.306581  20.23047       6.508064  26.53466       5.744082  74.46763 15.12901 89.89456 10.68417 -15.42693      18.52130 
1 1 1 -20 11 21 o 71.11032 11.53315  17.14715       4.904865  0.000000       0.000000  17.14715       4.904865  ?        ?        71.11032 11.53315 ?              ?        
1 1 1 -20 11 22 o 29.59798 7.888958  2.369485       1.880465  1.538936       2.404320  3.677931       3.017780  25.87103 10.31903 33.32494 11.93567 -7.453913      15.77792 
1 1 1 -20 12 1  o 42.02752 10.50228  3.597792       3.817175  -2.256040      5.443477  9.261250       5.354230  30.85527 13.91974 53.19977 15.72998 -22.34450      21.00456 
1 1 1 -20 12 2  o 114.3914 9.488225  40.76469       6.370502  31.13265       8.604530  52.44918       9.477040  99.08815 14.51975 129.6946 12.21812 -30.60648      18.97645 
1 1 1 -20 12 3  o 118.0073 13.99626  43.99364       9.877955  43.99364       9.877955  0.000000       0.000000  118.0073 13.99626 ?        ?        ?              ?        
1 1 1 -20 12 4  o 91.06886 11.69070  25.78815       6.367318  25.78815       6.367318  0.000000       0.000000  91.06886 11.69070 ?        ?        ?              ?        
1 1 1 -20 12 5  o 63.87629 15.74390  13.57231       5.975940  0.000000       0.000000  13.57231       5.975940  ?        ?        63.87629 15.74390 ?              ?        
1 1 1 -20 12 6  f 99.67165 14.01418  31.47240       8.353831  0.000000       0.000000  31.47240       8.353831  ?        ?        99.67165 14.01418 ?              ?        
1 1 1 -20 12 7  o 46.92250 21.02125  -1.867513      12.17438  -1.867513      12.17438  0.000000       0.000000  46.92250 21.02125 ?        ?        ?              ?        
1 1 1 -20 12 8  o 43.56389 13.94245  2.243071       4.263464  -15.29580      19.94628  3.082748       4.364328  50.54064 24.05455 36.58715 14.10485 13.95349       27.88491 
1 1 1 -20 12 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 12 10 o 71.90264 30.23470  15.99930       22.07108  15.99930       22.07108  0.000000       0.000000  71.90264 30.23470 ?        ?        ?              ?        
1 1 1 -20 12 11 o 205.8867 13.20670  119.7560       13.48459  192.5864       31.19921  103.0256       14.95342  232.6348 22.42449 179.1385 13.95742 53.49629       26.41339 
1 1 1 -20 12 12 o 30.24280 13.08585  -0.7493651E-03 4.350226  0.000000       0.000000  -0.7493651E-03 4.350226  ?        ?        30.24280 13.08585 ?              ?        
1 1 1 -20 12 13 o 45.84253 16.29770  -1.539215      4.781865  -8.708483      31.88186  -1.374223      4.836577  62.07262 29.77675 29.61244 13.25918 32.46017       32.59541 
1 1 1 -20 12 14 o 65.31947 18.78961  12.57394       5.279347  -12.29250      56.74776  12.79103       5.302343  69.49679 34.59124 61.14216 14.68483 8.354630       37.57922 
1 1 1 -20 12 15 o 76.16596 37.00117  37.79532       53.17192  37.79532       53.17192  0.000000       0.000000  76.16596 37.00117 ?        ?        ?              ?        
1 1 1 -20 12 16 o 80.75327 12.34502  21.37726       5.962084  0.000000       0.000000  21.37726       5.962084  ?        ?        80.75327 12.34502 ?              ?        
1 1 1 -20 12 17 o 49.17117 14.62084  8.618059       4.615918  0.000000       0.000000  8.618059       4.615918  ?        ?        49.17117 14.62084 ?              ?        
1 1 1 -20 12 18 o 37.38535 12.49647  -0.1425094     3.916273  2.667442       14.39231  -0.3672042     4.069842  47.07687 21.75863 27.69382 12.29670 19.38305       24.99293 
1 1 1 -20 12 19 o 100.4709 11.11634  38.19138       5.771355  35.04067       10.38853  39.59791       6.941041  91.78250 19.52565 109.1593 10.63206 -17.37679      22.23268 
1 1 1 -20 12 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 13 1  o 115.5913 14.08930  47.19466       8.034291  42.80233       15.87490  48.70709       9.315393  106.8764 25.23935 124.3063 12.53031 -17.42992      28.17860 
1 1 1 -20 13 2  o 71.40366 13.00991  21.07721       6.123055  1.825525       13.48922  26.07337       6.871797  51.91173 22.74283 90.89558 12.64099 -38.98385      26.01982 
1 1 1 -20 13 3  o 137.2587 10.88557  58.29105       8.674086  82.46753       13.83209  42.62150       11.13576  160.3282 14.42553 114.1892 16.30603 46.13899       21.77114 
1 1 1 -20 13 4  o 46.02550 16.45734  6.326146       5.735127  0.000000       0.000000  6.326146       5.735127  ?        ?        46.02550 16.45734 ?              ?        
1 1 1 -20 13 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 13 6  o 138.1641 12.99212  60.71537       10.73548  0.000000       0.000000  60.71537       10.73548  ?        ?        138.1641 12.99212 ?              ?        
1 1 1 -20 13 7  o 61.85027 15.93430  13.02621       5.930520  0.000000       0.000000  13.02621       5.930520  ?        ?        61.85027 15.93430 ?              ?        
1 1 1 -20 13 8  o 71.94048 15.10982  17.37498       5.833534  21.40512       14.00059  16.52832       6.417100  74.18105 25.78250 69.69992 15.76354 4.481125       30.21964 
1 1 1 -20 13 9  o 67.15663 25.15268  16.73474       13.63644  16.73474       13.63644  0.000000       0.000000  67.15663 25.15268 ?        ?        ?              ?        
1 1 1 -20 13 10 o 68.29844 14.88169  15.86091       5.906847  0.000000       0.000000  15.86091       5.906847  ?        ?        68.29844 14.88169 ?              ?        
1 1 1 -20 13 11 o 61.68113 17.79614  8.699054       5.059438  25.92607       25.40284  7.987465       5.162874  74.75217 31.97249 48.61008 15.63875 26.14209       35.59229 
1 1 1 -20 13 12 o 43.66957 14.99140  0.5332349      4.730656  -13.88620      27.56240  0.9709008      4.801913  54.55941 26.53596 32.77973 13.95749 21.77968       29.98281 
1 1 1 -20 13 13 o 62.57150 18.93345  8.907570       5.409464  39.32971       31.61122  7.989822       5.490452  77.07811 34.24529 48.06489 16.16053 29.01322       37.86690 
1 1 1 -20 13 14 o 85.93481 20.92160  18.24092       6.300774  85.60267       31.29032  15.39411       6.432536  107.1759 38.42834 64.69370 16.55645 42.48222       41.84320 
1 1 1 -20 13 15 o 38.09490 13.26450  0.9256224E-01  3.747520  -13.09108      23.55623  0.4348921      3.795862  47.85352 23.53537 28.33629 12.24232 19.51723       26.52900 
1 1 1 -20 13 16 o 54.71775 25.74973  11.22528       21.66764  11.22528       21.66764  0.000000       0.000000  54.71775 25.74973 ?        ?        ?              ?        
1 1 1 -20 13 17 o 30.48123 12.50814  1.986451       3.648969  0.000000       0.000000  1.986451       3.648969  ?        ?        30.48123 12.50814 ?              ?        
1 1 1 -20 13 18 o 73.40962 11.83169  18.68699       5.194529  0.000000       0.000000  18.68699       5.194529  ?        ?        73.40962 11.83169 ?              ?        
1 1 1 -20 14 1  o 62.86726 12.44216  10.86058       5.749069  26.65613       9.167382  0.6217098      7.380813  86.84253 18.23157 38.89198 16.93633 47.95055       24.88433 
1 1 1 -20 14 2  o 43.74345 12.18473  4.728712       4.855752  -0.8871295     8.599152  7.357655       5.883540  39.72435 17.74089 47.76256 16.70724 -8.038208      24.36947 
1 1 1 -20 14 3  o 66.75246 15.33323  13.84017       5.892581  23.56789       13.31619  11.47149       6.570952  76.31915 25.15415 57.18576 17.54141 19.13338       30.66647 
1 1 1 -20 14 4  o 79.80959 13.52273  28.13766       6.685373  8.531769       14.06462  33.86046       7.598689  56.93736 24.04889 102.6818 12.37368 -45.74446      27.04546 
1 1 1 -20 14 5  o 45.74911 13.78391  3.139683       4.982559  7.644161       12.80280  2.335664       5.408988  54.66059 23.00825 36.83762 15.18570 17.82297       27.56783 
1 1 1 -20 14 6  o 62.23150 16.88613  13.75854       6.444842  0.000000       0.000000  13.75854       6.444842  ?        ?        62.23150 16.88613 ?              ?        
1 1 1 -20 14 7  o 81.17309 26.13724  28.57623       14.41903  28.57623       14.41903  0.000000       0.000000  81.17309 26.13724 ?        ?        ?              ?        
1 1 1 -20 14 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 14 9  o 69.96008 15.23025  17.19474       6.191636  0.000000       0.000000  17.19474       6.191636  ?        ?        69.96008 15.23025 ?              ?        
1 1 1 -20 14 10 o 60.27997 14.93138  14.46577       6.081310  10.31732       15.60672  15.20840       6.603237  56.37304 24.58601 64.18690 16.95031 -7.813854      29.86277 
1 1 1 -20 14 11 o 50.99151 12.96315  10.14017       4.802210  -7.383132      16.51838  11.75792       5.018988  44.65620 21.42496 57.32682 14.59946 -12.67061      25.92630 
1 1 1 -20 14 12 o 43.88646 14.97117  1.340993       3.957904  13.29207       23.50640  0.9922904      4.015229  57.83415 27.08935 29.93877 12.75581 27.89538       29.94234 
1 1 1 -20 14 13 o 67.14442 15.52284  15.98252       5.536720  30.90866       14.70547  13.51714       5.976510  74.99623 26.40205 59.29263 16.33298 15.70361       31.04569 
1 1 1 -20 14 14 o 43.32059 11.93687  6.823634       4.002837  -6.386417      14.13454  7.975451       4.173699  40.13194 19.39588 46.50925 13.91961 -6.377312      23.87374 
1 1 1 -20 14 15 o 41.12870 13.97665  1.786137       4.225334  12.65329       21.37054  1.344032       4.310426  51.67860 24.67933 30.57880 13.12701 21.09981       27.95331 
1 1 1 -20 15 1  o 60.43174 10.48208  14.16449       4.748358  0.8092380      7.702262  22.35200       6.030705  38.51040 17.01669 82.35309 12.24452 -43.84269      20.96416 
1 1 1 -20 15 2  f 73.26212 16.40462  19.50964       7.008868  0.000000       0.000000  19.50964       7.008868  ?        ?        73.26212 16.40462 ?              ?        
1 1 1 -20 15 3  o 64.72885 15.57335  15.91536       6.161270  20.77402       14.68016  14.87653       6.788062  66.54348 25.80847 62.91422 17.43675 3.629265       31.14671 
1 1 1 -20 15 4  o 72.44488 15.68743  18.91957       6.599990  0.000000       0.000000  18.91957       6.599990  ?        ?        72.44488 15.68743 ?              ?        
1 1 1 -20 15 5  o 85.33632 27.89898  37.56997       16.39315  37.56997       16.39315  0.000000       0.000000  85.33632 27.89898 ?        ?        ?              ?        
1 1 1 -20 15 6  o 57.29583 13.86420  13.34912       5.430205  9.978588       12.49334  14.13419       6.029539  52.96656 22.53219 61.62509 16.16059 -8.658527      27.72841 
1 1 1 -20 15 7  o 48.63856 13.07272  8.755361       4.916091  3.030830       12.30572  9.842484       5.362611  45.85888 20.78638 51.41824 15.85908 -5.559368      26.14544 
1 1 1 -20 15 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -20 15 9  o 44.04884 20.84416  -1.046462      14.56017  -1.046462      14.56017  0.000000       0.000000  44.04884 20.84416 ?        ?        ?              ?        
1 1 1 -20 15 10 o 29.53836 13.29686  -0.5480622     4.935999  0.000000       0.000000  -0.5480622     4.935999  ?        ?        29.53836 13.29686 ?              ?        
1 1 1 -20 15 11 o 40.46197 13.31481  -1.016510      4.799980  15.34484       14.05213  -3.177712      5.107169  54.20637 23.48676 26.71757 12.55025 27.48880       26.62962 
1 1 1 -20 15 12 f 35.94811 11.87844  1.124709       3.768089  2.222481       13.38897  1.030282       3.926806  42.92242 20.21184 28.97381 12.48482 13.94861       23.75688 
1 1 1 -20 16 1  o 53.84525 14.23518  11.65353       5.683632  17.68576       10.70230  9.283952       6.707694  59.57009 22.28849 48.12041 17.71397 11.44968       28.47036 
1 1 1 -20 16 2  o 48.87548 13.91703  8.848061       5.399404  12.76906       12.03324  7.859595       6.041774  52.43899 22.20189 45.31198 16.78722 7.127010       27.83406 
1 1 1 -20 16 3  o 63.21153 14.43239  19.27567       6.187333  15.80815       14.47382  20.05103       6.844223  54.81414 23.79332 71.60892 16.34177 -16.79477      28.86478 
1 1 1 -20 16 4  o 60.36603 13.00282  18.00116       6.061873  5.233275       12.31643  22.08277       6.963710  45.10075 20.57866 75.63131 15.90008 -30.53056      26.00565 
1 1 1 -20 16 5  o 65.23748 24.07490  23.98141       12.40203  23.98141       12.40203  0.000000       0.000000  65.23748 24.07490 ?        ?        ?              ?        
1 1 1 -20 16 6  o 51.58562 12.88237  11.91698       4.898631  7.302725       11.91515  12.85554       5.373791  45.95152 20.67467 57.21972 15.37464 -11.26820      25.76474 
1 1 1 -20 16 7  o 59.40337 14.48250  15.25872       5.355614  22.06787       12.85440  13.82848       5.891290  60.58078 23.95535 58.22596 16.28228 2.354816       28.96500 
1 1 1 -19 0  1  o 176.5812 25.28535  110.4163       21.29572  117.8289       26.00271  95.31694       37.11213  193.1804 23.42303 159.9821 44.81917 -0.000000      0.000000 
1 1 1 -19 0  2  o 270.5922 23.54723  232.6514       36.39576  217.4371       48.73948  251.8292       54.72098  260.5999 32.66248 280.5845 33.92713 -0.000000      0.000000 
1 1 1 -19 0  3  o 100.9286 21.32666  47.15746       10.80380  53.10809       12.04685  22.70459       24.42062  129.9477 16.17735 71.90961 39.46643 -0.000000      0.000000 
1 1 1 -19 0  4  o 202.0452 24.03778  128.8965       27.96163  128.8965       27.96163  0.000000       0.000000  202.0452 24.03778 202.0452 24.03778 -0.000000      0.000000 
1 1 1 -19 0  5  o 31.86161 15.21601  -0.6326264     4.599539  -0.7550315     4.824341  0.5897278      15.24533  22.16502 14.53825 41.55820 26.73476 -0.000000      0.000000 
1 1 1 -19 0  6  o 101.3385 28.19498  37.55083       14.78252  0.000000       0.000000  37.55083       14.78252  101.3385 28.19498 101.3385 28.19498 -0.000000      0.000000 
1 1 1 -19 0  7  o 102.2180 17.89344  42.99066       9.126626  54.66056       11.49834  23.11913       15.00436  132.2767 15.03639 72.15921 32.47472 -0.000000      0.000000 
1 1 1 -19 0  8  o 351.2932 33.04783  412.4221       65.87605  429.5426       93.11561  395.2669       93.21008  360.0222 45.17427 342.5642 48.24854 -0.000000      0.000000 
1 1 1 -19 0  9  o 72.07897 14.75846  20.28627       5.291329  21.91658       6.344764  16.56247       9.588992  81.91654 14.24026 62.24141 25.85466 -0.000000      0.000000 
1 1 1 -19 0  10 o 52.64836 15.03729  12.24561       4.724628  13.46499       5.442959  8.518819       9.515496  60.64191 17.31612 44.65481 24.58928 -0.000000      0.000000 
1 1 1 -19 0  11 o 381.6325 51.47338  503.7866       111.4689  0.000000       0.000000  503.7866       111.4689  381.6325 51.47338 381.6325 51.47338 -0.000000      0.000000 
1 1 1 -19 0  12 o 238.0040 30.33075  184.3769       41.26012  0.000000       0.000000  184.3769       41.26012  238.0040 30.33075 238.0040 30.33075 -0.000000      0.000000 
1 1 1 -19 0  13 f 211.1225 26.97677  144.5096       32.54180  0.000000       0.000000  144.5096       32.54180  211.1225 26.97677 211.1225 26.97677 -0.000000      0.000000 
1 1 1 -19 0  14 o 49.02454 22.06804  10.65137       6.928686  0.000000       0.000000  10.65137       6.928686  49.02454 22.06804 49.02454 22.06804 -0.000000      0.000000 
1 1 1 -19 0  15 o 24.12533 16.16327  -2.270454      6.504092  0.000000       0.000000  -2.270454      6.504092  24.12533 16.16327 24.12533 16.16327 -0.000000      0.000000 
1 1 1 -19 0  16 o 192.4554 24.73421  120.8735       27.17854  0.000000       0.000000  120.8735       27.17854  192.4554 24.73421 192.4554 24.73421 -0.000000      0.000000 
1 1 1 -19 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 0  18 o 152.3952 20.07655  75.35053       17.41570  0.000000       0.000000  75.35053       17.41570  152.3952 20.07655 152.3952 20.07655 -0.000000      0.000000 
1 1 1 -19 0  19 o 27.44248 17.15396  1.534090       5.777373  0.000000       0.000000  1.534090       5.777373  27.44248 17.15396 27.44248 17.15396 -0.000000      0.000000 
1 1 1 -19 0  20 o 190.3784 25.01689  120.8365       27.11967  0.000000       0.000000  120.8365       27.11967  190.3784 25.01689 190.3784 25.01689 -0.000000      0.000000 
1 1 1 -19 0  21 o 63.52097 19.48992  15.46255       6.473222  0.000000       0.000000  15.46255       6.473222  63.52097 19.48992 63.52097 19.48992 -0.000000      0.000000 
1 1 1 -19 0  22 o 28.84164 18.55569  0.6303136      7.346023  0.000000       0.000000  0.6303136      7.346023  28.84164 18.55569 28.84164 18.55569 -0.000000      0.000000 
1 1 1 -19 0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 0  24 o 66.84689 20.03762  17.17509       6.979243  0.000000       0.000000  17.17509       6.979243  66.84689 20.03762 66.84689 20.03762 -0.000000      0.000000 
1 1 1 -19 0  25 o 28.53496 18.48359  0.4691107      7.458523  0.000000       0.000000  0.4691107      7.458523  28.53496 18.48359 28.53496 18.48359 -0.000000      0.000000 
1 1 1 -19 0  26 o 128.0042 19.02853  55.67517       13.61996  0.000000       0.000000  55.67517       13.61996  128.0042 19.02853 128.0042 19.02853 -0.000000      0.000000 
1 1 1 -19 0  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 0  28 o 35.31145 17.74792  6.118033       4.611883  0.000000       0.000000  6.118033       4.611883  35.31145 17.74792 35.31145 17.74792 -0.000000      0.000000 
1 1 1 -19 0  29 o 58.92730 12.03936  12.13470       3.751994  0.000000       0.000000  12.13470       3.751994  58.92730 12.03936 58.92730 12.03936 -0.000000      0.000000 
1 1 1 -19 0  30 o 71.80164 13.34175  18.18117       5.148135  0.000000       0.000000  18.18117       5.148135  71.80164 13.34175 71.80164 13.34175 -0.000000      0.000000 
1 1 1 -19 1  1  o 326.8203 22.09509  336.9657       42.70523  280.8605       60.22919  393.6904       60.56081  298.0007 33.79430 355.6399 28.47311 -57.63916      44.19019 
1 1 1 -19 1  2  o 160.2198 13.51932  82.44503       11.38208  43.00680       15.73803  125.6951       16.48105  116.3627 23.42530 204.0770 13.50344 -87.71426      27.03864 
1 1 1 -19 1  3  o 215.6279 16.56452  143.6157       20.41118  145.1763       25.47761  140.8190       34.10535  218.1845 19.52489 213.0713 26.76402 5.113220       33.12905 
1 1 1 -19 1  4  o 235.0714 13.00675  166.6228       18.10931  137.0579       24.44547  202.5818       26.95959  211.9750 19.28269 258.1679 17.46082 -46.19295      26.01350 
1 1 1 -19 1  5  o 151.0786 16.86334  69.34415       15.23677  0.000000       0.000000  69.34415       15.23677  ?        ?        151.0786 16.86334 ?              ?        
1 1 1 -19 1  6  o 95.24092 8.059839  26.65169       4.525935  23.39382       5.833131  31.57991       7.174297  88.13071 11.06696 102.3511 11.72035 -14.22042      16.11968 
1 1 1 -19 1  7  o 197.3586 25.79756  162.2785       27.50128  219.4435       33.76015  49.51912       47.41499  267.1888 21.12710 127.5284 47.07124 139.6605       51.59512 
1 1 1 -19 1  8  o 289.0439 21.41011  264.6473       34.81623  263.6079       42.64927  266.7236       60.28014  291.0929 24.49817 286.9948 35.11995 4.098083       42.82022 
1 1 1 -19 1  9  o 109.5751 10.19353  36.17498       6.680098  36.17498       6.680098  0.000000       0.000000  109.5751 10.19353 ?        ?        ?              ?        
1 1 1 -19 1  10 o 68.55000 12.86310  14.68524       5.079806  14.68524       5.079806  0.000000       0.000000  68.55000 12.86310 ?        ?        ?              ?        
1 1 1 -19 1  11 o 61.75340 13.24191  12.00938       4.743783  12.00938       4.743783  0.000000       0.000000  61.75340 13.24191 ?        ?        ?              ?        
1 1 1 -19 1  12 o 89.59315 10.44732  24.26157       5.597913  24.26157       5.597913  0.000000       0.000000  89.59315 10.44732 ?        ?        ?              ?        
1 1 1 -19 1  13 o 159.1028 19.38898  78.85220       18.44926  78.85220       18.44926  0.000000       0.000000  159.1028 19.38898 ?        ?        ?              ?        
1 1 1 -19 1  14 o 151.2796 18.73048  71.43001       16.94632  71.43001       16.94632  0.000000       0.000000  151.2796 18.73048 ?        ?        ?              ?        
1 1 1 -19 1  15 o 172.8566 21.01128  94.86037       21.72124  94.86037       21.72124  0.000000       0.000000  172.8566 21.01128 ?        ?        ?              ?        
1 1 1 -19 1  16 f 204.0054 25.15509  136.6693       30.69120  136.6693       30.69120  0.000000       0.000000  204.0054 25.15509 ?        ?        ?              ?        
1 1 1 -19 1  17 o 123.8906 16.44650  48.02186       12.18592  48.02186       12.18592  0.000000       0.000000  123.8906 16.44650 ?        ?        ?              ?        
1 1 1 -19 1  18 o 74.85446 17.03391  18.30436       7.454126  18.30436       7.454126  0.000000       0.000000  74.85446 17.03391 ?        ?        ?              ?        
1 1 1 -19 1  19 o 185.7146 23.35260  114.8165       25.93747  114.8165       25.93747  0.000000       0.000000  185.7146 23.35260 ?        ?        ?              ?        
1 1 1 -19 1  20 o 97.32780 15.09713  29.80098       8.787746  29.80098       8.787746  0.000000       0.000000  97.32780 15.09713 ?        ?        ?              ?        
1 1 1 -19 1  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 1  22 o 55.94778 19.43343  9.779582       7.953592  9.779582       7.953592  0.000000       0.000000  55.94778 19.43343 ?        ?        ?              ?        
1 1 1 -19 1  23 o 52.83981 19.49599  8.122695       8.132292  8.122695       8.132292  0.000000       0.000000  52.83981 19.49599 ?        ?        ?              ?        
1 1 1 -19 1  24 o 62.28859 17.96507  13.22042       7.061643  13.22042       7.061643  0.000000       0.000000  62.28859 17.96507 ?        ?        ?              ?        
1 1 1 -19 1  25 o 59.84941 18.40782  12.35981       7.230555  12.35981       7.230555  0.000000       0.000000  59.84941 18.40782 ?        ?        ?              ?        
1 1 1 -19 1  26 o 120.1486 17.36681  49.17485       12.47915  49.17485       12.47915  0.000000       0.000000  120.1486 17.36681 ?        ?        ?              ?        
1 1 1 -19 1  27 o 113.0730 16.11630  43.91869       10.89859  43.91869       10.89859  0.000000       0.000000  113.0730 16.11630 ?        ?        ?              ?        
1 1 1 -19 1  28 o 105.0491 5.759740  34.49318       3.608806  36.04758       5.343075  33.18922       4.893723  107.0998 8.341731 102.9984 7.944429 4.101456       11.51948 
1 1 1 -19 1  29 o 87.94763 7.219555  25.47022       3.774244  26.57288       5.152369  24.19342       5.544333  90.52039 9.517310 85.37487 10.85858 5.145523       14.43911 
1 1 1 -19 1  30 o 32.29660 13.00888  2.778059       3.861515  2.778059       3.861515  0.000000       0.000000  32.29660 13.00888 ?        ?        ?              ?        
1 1 1 -19 2  1  o 72.87720 11.12309  16.93411       4.689613  14.50128       7.011249  18.90369       6.308505  67.81262 17.24761 77.94179 14.05035 -10.12917      22.24618 
1 1 1 -19 2  2  o 434.6849 33.50246  614.5010       82.92213  572.7384       101.5427  698.1036       143.6698  419.5228 40.47129 449.8470 53.40162 -30.32419      67.00491 
1 1 1 -19 2  3  o 132.3716 11.85049  54.74451       8.403813  30.17652       11.38191  84.19086       12.46080  97.66308 20.15514 167.0802 12.47024 -69.41711      23.70098 
1 1 1 -19 2  4  o 328.5153 27.46184  357.3051       50.00694  327.7861       86.29856  372.2277       61.35839  312.7680 46.13547 344.2625 29.80149 -31.49448      54.92367 
1 1 1 -19 2  5  o 36.69545 10.10109  2.593775       3.124212  3.160178       3.892708  1.568550       5.237189  36.50574 13.48470 36.88516 15.04298 -0.3794212     20.20218 
1 1 1 -19 2  6  o 256.0262 22.62305  202.2141       34.64031  0.000000       0.000000  202.2141       34.64031  ?        ?        256.0262 22.62305 ?              ?        
1 1 1 -19 2  7  o 324.1366 22.90674  329.5484       42.12360  316.1107       51.58558  356.4395       72.97457  317.5152 27.16549 330.7580 36.89053 -13.24277      45.81348 
1 1 1 -19 2  8  o 183.6572 21.45637  104.1360       23.56733  104.1360       23.56733  0.000000       0.000000  183.6572 21.45637 ?        ?        ?              ?        
1 1 1 -19 2  9  o 79.91421 11.57235  19.29190       5.530851  19.29190       5.530851  0.000000       0.000000  79.91421 11.57235 ?        ?        ?              ?        
1 1 1 -19 2  10 o 88.02702 10.93715  23.40309       5.757929  23.40309       5.757929  0.000000       0.000000  88.02702 10.93715 ?        ?        ?              ?        
1 1 1 -19 2  11 o 120.0164 10.97846  43.55309       7.880040  43.55309       7.880040  0.000000       0.000000  120.0164 10.97846 ?        ?        ?              ?        
1 1 1 -19 2  12 o 114.7469 16.90412  48.28804       12.68759  78.16043       16.72221  7.762019       19.47716  159.1541 17.56829 70.33970 28.88516 88.81440       33.80825 
1 1 1 -19 2  13 o 109.0005 16.51210  41.88887       11.12356  62.34033       14.93116  16.38099       16.67510  141.8627 17.59863 76.13828 27.94435 65.72446       33.02420 
1 1 1 -19 2  14 o 141.2823 18.26639  69.33186       14.55949  95.03822       20.07765  40.82193       21.14417  174.1215 19.28032 108.4431 31.03084 65.67846       36.53278 
1 1 1 -19 2  15 o 52.54548 14.03580  6.858285       6.025280  9.213896       7.253965  1.616924       10.82046  55.40087 18.57570 49.69009 21.04656 5.710777       28.07159 
1 1 1 -19 2  16 o 57.03627 21.79943  7.980519       10.36549  0.000000       0.000000  7.980519       10.36549  ?        ?        57.03627 21.79943 ?              ?        
1 1 1 -19 2  17 o 213.4304 27.79469  154.7172       35.47843  0.000000       0.000000  154.7172       35.47843  ?        ?        213.4304 27.79469 ?              ?        
1 1 1 -19 2  18 o 159.8988 15.23119  83.43769       14.53770  87.22461       20.32772  79.47306       20.79921  164.1157 20.71058 155.6819 22.33893 8.433807       30.46237 
1 1 1 -19 2  19 o 51.16469 18.21388  7.545174       7.017290  7.545174       7.017290  0.000000       0.000000  51.16469 18.21388 ?        ?        ?              ?        
1 1 1 -19 2  20 o 98.99355 12.65682  32.93473       7.131859  41.45642       9.833279  23.47710       10.35920  115.0326 14.29325 82.95446 20.89218 32.07816       25.31363 
1 1 1 -19 2  21 o 53.66332 12.80026  8.904443       5.071407  11.97543       6.766195  4.967532       7.660964  60.17381 17.65195 47.15284 18.54170 13.02097       25.60051 
1 1 1 -19 2  22 o 33.48057 15.27690  -3.515692      6.788134  -3.515692      6.788134  0.000000       0.000000  33.48057 15.27690 ?        ?        ?              ?        
1 1 1 -19 2  23 o 74.00928 11.65430  18.26443       4.994379  18.01863       6.644399  18.58369       7.572494  73.80061 15.54483 74.21795 17.36805 -0.4173431     23.30860 
1 1 1 -19 2  24 o 83.29057 17.25003  23.47794       8.310008  23.47794       8.310008  0.000000       0.000000  83.29057 17.25003 ?        ?        ?              ?        
1 1 1 -19 2  25 o 36.83123 10.94617  0.7455220      4.194880  -2.142370      5.689960  4.184154       6.208857  31.40129 14.19270 42.26118 16.66860 -10.85988      21.89235 
1 1 1 -19 2  26 o 81.68623 12.75879  23.75299       6.074810  21.41274       8.643713  26.03711       8.539394  76.96362 18.91364 86.40885 17.12954 -9.445229      25.51758 
1 1 1 -19 2  27 o 104.8743 10.47569  40.91349       4.908425  43.97529       5.597276  30.72025       10.21278  119.0956 7.858412 90.65308 19.42179 28.44248       20.95139 
1 1 1 -19 2  28 o 50.67834 11.91654  9.521882       4.223794  9.402689       6.056540  9.634744       5.893491  50.38972 16.97305 50.96695 16.73115 -0.5772362     23.83308 
1 1 1 -19 2  29 f 39.94476 14.68060  5.467350       4.604469  5.467350       4.604469  0.000000       0.000000  39.94476 14.68060 ?        ?        ?              ?        
1 1 1 -19 2  30 o 43.02619 15.71111  7.172155       5.261403  0.000000       0.000000  7.172155       5.261403  ?        ?        43.02619 15.71111 ?              ?        
1 1 1 -19 3  1  o 229.2897 16.75943  153.2913       22.25079  127.5734       27.56605  201.3779       37.69376  203.5466 22.64459 255.0328 24.71310 -51.48616      33.51887 
1 1 1 -19 3  2  o 354.9767 15.61287  381.4532       31.66868  408.2868       54.08007  367.4495       39.06781  362.9857 24.91159 346.9677 18.82711 16.01804       31.22575 
1 1 1 -19 3  3  o 118.4827 9.244596  42.55539       6.518895  37.91708       9.246228  47.13969       9.192229  111.9716 13.80736 124.9938 12.29663 -13.02225      18.48919 
1 1 1 -19 3  4  o 270.8407 14.43176  228.4244       22.59319  209.9758       36.09723  240.3063       28.96917  260.7454 23.14786 280.9360 17.24179 -20.19061      28.86352 
1 1 1 -19 3  5  o 261.0227 14.98758  211.9995       22.50710  144.1938       31.11182  286.4471       32.60000  215.6223 24.12601 306.4231 17.78893 -90.80087      29.97516 
1 1 1 -19 3  6  o 106.1585 10.49420  33.94844       6.662704  33.94844       6.662704  0.000000       0.000000  106.1585 10.49420 ?        ?        ?              ?        
1 1 1 -19 3  7  o 264.8134 31.34187  224.3508       49.63763  224.3508       49.63763  0.000000       0.000000  264.8134 31.34187 ?        ?        ?              ?        
1 1 1 -19 3  8  o 263.3876 21.53026  214.7694       33.91492  214.7694       33.91492  0.000000       0.000000  263.3876 21.53026 ?        ?        ?              ?        
1 1 1 -19 3  9  o 190.3841 15.75615  110.6141       17.94019  110.6141       17.94019  0.000000       0.000000  190.3841 15.75615 ?        ?        ?              ?        
1 1 1 -19 3  10 o 328.7852 29.80683  375.2508       58.60933  373.2851       82.58860  377.2451       83.18684  327.9691 42.10570 329.6013 42.20068 -1.632141      59.61365 
1 1 1 -19 3  11 o 336.2297 32.18901  408.3270       64.71706  414.6484       91.41634  401.9759       91.63154  339.4629 45.02827 332.9966 46.01070 6.466248       64.37802 
1 1 1 -19 3  12 o 196.6812 18.95995  126.0888       22.00709  135.2889       29.67135  114.8392       32.81028  206.1508 24.06612 187.2115 29.30428 18.93930       37.91990 
1 1 1 -19 3  13 o 216.9973 26.56019  153.1475       34.46925  153.1475       34.46925  0.000000       0.000000  216.9973 26.56019 ?        ?        ?              ?        
1 1 1 -19 3  14 f 70.95847 17.32373  16.62953       7.740003  19.36865       8.099283  -12.20576      26.27866  77.34571 17.86869 64.57121 29.68428 12.77450       34.64746 
1 1 1 -19 3  15 o 95.86065 16.04075  22.91095       5.128598  21.71195       5.300392  40.51308       20.30866  84.50371 10.48784 107.2176 30.31877 -22.71388      32.08150 
1 1 1 -19 3  16 o 105.6478 16.39175  34.87883       10.35696  34.87883       10.35696  0.000000       0.000000  105.6478 16.39175 ?        ?        ?              ?        
1 1 1 -19 3  17 o 133.3179 16.71029  55.87687       13.32351  55.87687       13.32351  0.000000       0.000000  133.3179 16.71029 ?        ?        ?              ?        
1 1 1 -19 3  18 o 148.6703 19.85206  81.26730       16.92342  116.4891       23.68098  44.50311       24.19393  189.1877 20.92957 108.1529 33.73975 81.03485       39.70412 
1 1 1 -19 3  19 o 104.8167 14.77933  39.96645       8.958285  54.68179       11.89754  20.70203       13.61288  131.9488 15.07666 77.68457 25.42456 54.26422       29.55866 
1 1 1 -19 3  20 o 33.82645 14.83277  -0.8446344     5.749074  -0.8446344     5.749074  0.000000       0.000000  33.82645 14.83277 ?        ?        ?              ?        
1 1 1 -19 3  21 o 95.91818 14.44762  29.02245       8.287885  29.02245       8.287885  0.000000       0.000000  95.91818 14.44762 ?        ?        ?              ?        
1 1 1 -19 3  22 o 120.9248 13.82522  50.02820       9.470829  58.26759       12.85315  40.24041       14.00891  134.8007 15.94304 107.0489 22.59129 27.75187       27.65044 
1 1 1 -19 3  23 o 46.12128 18.51348  4.462547       7.791587  0.000000       0.000000  4.462547       7.791587  ?        ?        46.12128 18.51348 ?              ?        
1 1 1 -19 3  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 3  25 o 45.64495 17.78083  5.451499       6.991534  0.000000       0.000000  5.451499       6.991534  ?        ?        45.64495 17.78083 ?              ?        
1 1 1 -19 3  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 3  27 o 132.7711 18.84678  64.67858       14.96535  0.000000       0.000000  64.67858       14.96535  ?        ?        132.7711 18.84678 ?              ?        
1 1 1 -19 3  28 o 43.06725 8.742108  6.747862       2.765383  1.191839       4.535047  10.03665       3.489132  31.64648 13.52166 54.48801 11.08433 -22.84153      17.48422 
1 1 1 -19 3  29 o 79.56632 7.622120  21.28046       3.601548  19.91607       5.276856  22.47029       4.927761  76.56152 11.52440 82.57113 9.978725 -6.009613      15.24424 
1 1 1 -19 4  1  o 128.5621 9.503450  51.32770       7.042758  44.23482       11.10375  56.10169       9.109609  120.7031 15.38173 136.4212 11.16533 -15.71809      19.00690 
1 1 1 -19 4  2  o 263.5323 13.32888  211.7187       20.16561  215.3111       33.68864  209.7128       25.17375  264.4390 21.30157 262.6255 16.02746 1.813477       26.65776 
1 1 1 -19 4  3  o 94.67548 8.849375  26.92603       4.885478  27.78410       7.887630  26.39195       6.222846  95.78940 13.76838 93.56155 11.12104 2.227844       17.69875 
1 1 1 -19 4  4  o 72.77274 14.02122  15.12245       5.575932  13.41901       6.388421  20.57065       11.42504  65.14081 16.40697 80.40466 22.74182 -15.26385      28.04245 
1 1 1 -19 4  5  o 78.80132 14.15837  22.31797       6.272564  25.52185       7.019080  9.613730       13.97708  91.85181 12.77751 65.75082 25.27001 26.10099       28.31675 
1 1 1 -19 4  6  o 310.8120 25.01047  302.3868       46.49068  302.3868       46.49068  0.000000       0.000000  310.8120 25.01047 ?        ?        ?              ?        
1 1 1 -19 4  7  o 214.9550 17.44383  141.5094       22.42517  141.5094       22.42517  0.000000       0.000000  214.9550 17.44383 ?        ?        ?              ?        
1 1 1 -19 4  8  f 325.3271 41.30683  362.5346       80.36896  362.5346       80.36896  0.000000       0.000000  325.3271 41.30683 ?        ?        ?              ?        
1 1 1 -19 4  9  o 171.0700 13.70719  93.80838       12.96962  100.3717       15.96784  81.08353       22.23366  181.4009 14.71840 160.7391 23.12827 20.66179       27.41438 
1 1 1 -19 4  10 o 237.3338 28.46491  182.2494       40.40319  182.2494       40.40319  0.000000       0.000000  237.3338 28.46491 ?        ?        ?              ?        
1 1 1 -19 4  11 o 265.8336 22.82422  235.6065       36.26590  225.6212       50.41107  246.3178       52.21179  259.8662 32.43618 271.8009 32.11970 -11.93466      45.64845 
1 1 1 -19 4  12 o 97.90569 15.53720  27.02613       6.771497  25.31304       7.315129  37.28358       17.89990  90.99895 13.44124 104.8124 28.01698 -13.81347      31.07439 
1 1 1 -19 4  13 o 70.65023 10.74602  15.16050       4.540540  15.16050       4.540540  0.000000       0.000000  70.65023 10.74602 ?        ?        ?              ?        
1 1 1 -19 4  14 o 128.7101 13.92646  44.04085       7.035628  41.11591       7.471965  66.91288       20.89436  116.2594 10.74634 141.1608 25.69632 -24.90133      27.85291 
1 1 1 -19 4  15 o 143.1952 14.83639  64.80643       9.645054  63.79651       10.72373  69.08242       22.06592  144.2523 12.43016 142.1380 26.94374 2.114288       29.67279 
1 1 1 -19 4  16 o 46.55253 14.84872  0.5543866      5.633611  1.348943       5.919929  -7.068758      18.33670  37.89001 15.77547 55.21505 25.16092 -17.32505      29.69743 
1 1 1 -19 4  17 o 206.4190 26.45079  144.8255       32.65386  144.8255       32.65386  0.000000       0.000000  206.4190 26.45079 ?        ?        ?              ?        
1 1 1 -19 4  18 o 186.0641 18.73518  119.5848       20.62941  124.7875       27.80621  113.2153       30.76669  192.6544 24.13329 179.4738 28.66377 13.18060       37.47036 
1 1 1 -19 4  19 o 73.31516 25.70653  17.88844       13.93281  0.000000       0.000000  17.88844       13.93281  ?        ?        73.31516 25.70653 ?              ?        
1 1 1 -19 4  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 4  21 o 57.87291 24.75397  4.465033       15.22825  0.000000       0.000000  4.465033       15.22825  ?        ?        57.87291 24.75397 ?              ?        
1 1 1 -19 4  22 o 150.0598 24.87288  79.71433       22.32219  0.000000       0.000000  79.71433       22.32219  ?        ?        150.0598 24.87288 ?              ?        
1 1 1 -19 4  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 4  24 o 60.32140 23.89013  10.93534       12.80307  0.000000       0.000000  10.93534       12.80307  ?        ?        60.32140 23.89013 ?              ?        
1 1 1 -19 4  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 4  26 o 94.53996 14.08295  44.24424       6.589136  49.55243       7.166410  15.22114       16.75716  125.5704 9.542627 63.50948 26.50012 62.06094       28.16590 
1 1 1 -19 4  27 o 43.75160 20.36660  -2.240325      12.95597  0.000000       0.000000  -2.240325      12.95597  ?        ?        43.75160 20.36660 ?              ?        
1 1 1 -19 4  28 o 82.03523 7.155211  21.51926       3.421399  24.05774       5.601953  20.00903       4.320915  85.18842 10.99544 78.88206 9.159067 6.306358       14.31042 
1 1 1 -19 4  29 o 59.27834 12.28357  15.56624       4.395437  16.23717       4.704716  10.96063       12.32639  68.88482 11.41993 49.67185 21.75153 19.21297       24.56713 
1 1 1 -19 5  1  o 256.2399 14.63221  203.6750       22.13034  195.2361       33.70699  210.0686       29.33961  250.8405 22.46860 261.6394 18.75016 -10.79890      29.26442 
1 1 1 -19 5  2  o 117.5239 10.90895  42.21705       7.632548  44.77908       10.53235  39.38356       11.07628  121.4147 14.50467 113.6331 16.29832 7.781578       21.81789 
1 1 1 -19 5  3  o 125.9166 11.38073  48.33505       8.425841  48.26267       10.96009  48.43966       13.17527  126.0263 14.54142 125.8070 17.51090 0.2192764      22.76147 
1 1 1 -19 5  4  o 157.1032 11.45744  74.81210       10.72709  68.74597       14.46446  82.22612       15.99091  150.0929 16.11372 164.1135 16.29231 -14.02058      22.91487 
1 1 1 -19 5  5  o 281.2451 14.52018  250.9503       23.73376  206.1554       35.77262  286.1722       31.72072  256.9000 23.28308 305.5902 17.35631 -48.69022      29.04037 
1 1 1 -19 5  6  o 44.80506 15.66415  5.486790       5.171479  5.486790       5.171479  0.000000       0.000000  44.80506 15.66415 ?        ?        ?              ?        
1 1 1 -19 5  7  o 176.2424 15.26205  94.86903       16.08680  94.86903       16.08680  0.000000       0.000000  176.2424 15.26205 ?        ?        ?              ?        
1 1 1 -19 5  8  o 228.0676 19.36722  161.2825       26.41662  161.2825       26.41662  0.000000       0.000000  228.0676 19.36722 ?        ?        ?              ?        
1 1 1 -19 5  9  o 109.6108 15.47508  39.04218       9.905104  49.43245       13.94810  28.47170       14.06854  126.3014 18.46548 92.92030 24.83825 33.38108       30.95016 
1 1 1 -19 5  10 o 137.2350 12.78110  56.68087       10.19738  51.39082       12.76644  66.00521       16.94919  129.0654 16.53917 145.4047 19.49056 -16.33932      25.56220 
1 1 1 -19 5  11 o 127.5569 15.70541  50.17363       11.98118  50.17363       11.98118  0.000000       0.000000  127.5569 15.70541 ?        ?        ?              ?        
1 1 1 -19 5  12 f 55.10430 12.57442  2.374668       4.000801  -0.7793435     4.319272  21.42752       10.61595  29.54862 12.90930 80.65998 21.58272 -51.11136      25.14883 
1 1 1 -19 5  13 o 136.2106 11.87195  56.20153       9.525605  48.35740       12.25368  68.18077       15.14289  124.6553 16.43652 147.7658 17.13517 -23.11057      23.74391 
1 1 1 -19 5  14 f 142.5451 11.30569  64.58220       8.912250  66.98988       10.86611  59.63354       15.57827  147.8591 12.28796 137.2311 18.98105 10.62801       22.61137 
1 1 1 -19 5  15 o 157.9546 13.64937  77.07658       12.89411  77.07658       12.89411  0.000000       0.000000  157.9546 13.64937 ?        ?        ?              ?        
1 1 1 -19 5  16 o 106.0274 11.42772  33.38486       7.014029  27.95855       8.684457  43.56503       11.89508  94.56331 15.35584 117.4915 16.92836 -22.92815      22.85544 
1 1 1 -19 5  17 o 274.9104 23.10047  269.4783       34.27962  292.3880       63.72197  260.1482       40.66516  271.8427 39.19450 277.9781 24.46052 -6.135345      46.20093 
1 1 1 -19 5  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 5  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 5  20 o 138.6559 23.04334  65.67621       19.10865  0.000000       0.000000  65.67621       19.10865  ?        ?        138.6559 23.04334 ?              ?        
1 1 1 -19 5  21 o 61.80292 24.82385  9.863917       14.01800  0.000000       0.000000  9.863917       14.01800  ?        ?        61.80292 24.82385 ?              ?        
1 1 1 -19 5  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 5  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 5  24 o 48.99650 23.13155  -9.475659      17.74353  0.000000       0.000000  -9.475659      17.74353  ?        ?        48.99650 23.13155 ?              ?        
1 1 1 -19 5  25 o 137.6587 29.34904  82.21978       23.42457  0.000000       0.000000  82.21978       23.42457  ?        ?        137.6587 29.34904 ?              ?        
1 1 1 -19 5  26 o 51.89363 14.20827  9.394544       4.538786  9.394544       4.538786  0.000000       0.000000  51.89363 14.20827 ?        ?        ?              ?        
1 1 1 -19 5  27 o 44.09402 13.75753  6.843918       4.022424  6.843918       4.022424  0.000000       0.000000  44.09402 13.75753 ?        ?        ?              ?        
1 1 1 -19 5  28 o 107.8785 9.009482  37.63303       5.812743  0.000000       0.000000  37.63303       5.812743  ?        ?        107.8785 9.009482 ?              ?        
1 1 1 -19 6  1  o 200.4644 16.13222  122.9443       19.34095  122.9443       19.34095  0.000000       0.000000  200.4644 16.13222 ?        ?        ?              ?        
1 1 1 -19 6  2  o 308.7616 15.93440  303.9281       28.50686  269.1827       44.59915  327.9289       37.06726  291.6071 25.57303 325.9161 19.01684 -34.30905      31.86879 
1 1 1 -19 6  3  o 90.72569 12.24951  23.55792       5.967515  19.67154       7.049269  33.38671       11.21041  78.95338 15.48216 102.4980 18.98696 -23.54461      24.49902 
1 1 1 -19 6  4  o 296.8414 16.04919  280.5677       27.74855  253.3605       43.09756  299.8326       36.26559  282.5500 25.50416 311.1328 19.48958 -28.58286      32.09838 
1 1 1 -19 6  5  o 88.95734 14.00487  24.73531       6.556244  24.50407       7.562205  25.43517       13.15587  89.65494 14.10353 88.25974 24.19991 1.395203       28.00973 
1 1 1 -19 6  6  o 72.64284 21.82573  6.315544       9.804218  14.49383       34.58797  5.601024       10.22354  91.17300 38.06023 54.11268 21.37450 37.06033       43.65146 
1 1 1 -19 6  7  f 120.1523 14.27588  44.12687       10.25844  44.12687       10.25844  0.000000       0.000000  120.1523 14.27588 ?        ?        ?              ?        
1 1 1 -19 6  8  o 253.3186 21.48204  202.1796       32.54535  202.1796       32.54535  0.000000       0.000000  253.3186 21.48204 ?        ?        ?              ?        
1 1 1 -19 6  9  o 153.4249 18.35293  73.34556       16.84021  73.34556       16.84021  0.000000       0.000000  153.4249 18.35293 ?        ?        ?              ?        
1 1 1 -19 6  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 6  11 o 172.7073 12.60627  95.83378       12.53611  81.39330       19.61466  105.8055       16.29957  160.1923 20.47353 185.2224 14.71419 -25.03001      25.21255 
1 1 1 -19 6  12 o 183.7022 13.78886  108.9321       14.32080  99.73355       23.89163  114.0903       17.89105  175.6809 22.73918 191.7235 15.60322 -16.04257      27.57773 
1 1 1 -19 6  13 o 59.05787 17.52258  11.17465       6.635275  0.000000       0.000000  11.17465       6.635275  ?        ?        59.05787 17.52258 ?              ?        
1 1 1 -19 6  14 o 99.16106 11.38019  31.49525       6.456468  33.12765       8.509039  29.27999       9.912441  103.4990 13.74668 94.82307 18.14011 8.675972       22.76038 
1 1 1 -19 6  15 o 133.2814 11.97634  55.84488       9.510523  58.99350       14.20551  53.28718       12.80334  136.4724 17.40466 130.0905 16.45627 6.381882       23.95268 
1 1 1 -19 6  16 o 266.3644 19.89603  229.9349       31.69486  0.000000       0.000000  229.9349       31.69486  ?        ?        266.3644 19.89603 ?              ?        
1 1 1 -19 6  17 o 139.1802 9.786759  59.70897       7.867549  41.08078       10.52215  83.32878       11.84833  114.1438 15.41365 164.2166 12.06407 -50.07275      19.57352 
1 1 1 -19 6  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 6  19 o 184.5761 16.80446  109.5339       18.55010  0.000000       0.000000  109.5339       18.55010  ?        ?        184.5761 16.80446 ?              ?        
1 1 1 -19 6  20 o 116.2478 15.83695  43.30587       11.01038  0.000000       0.000000  43.30587       11.01038  ?        ?        116.2478 15.83695 ?              ?        
1 1 1 -19 6  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 6  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 6  23 o 62.64466 21.87969  13.80606       10.08865  0.000000       0.000000  13.80606       10.08865  ?        ?        62.64466 21.87969 ?              ?        
1 1 1 -19 6  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 6  25 o 135.2848 10.52678  58.30772       8.517080  58.30772       8.517080  0.000000       0.000000  135.2848 10.52678 ?        ?        ?              ?        
1 1 1 -19 6  26 o 112.1863 10.62494  40.78699       7.128734  40.78699       7.128734  0.000000       0.000000  112.1863 10.62494 ?        ?        ?              ?        
1 1 1 -19 6  27 o 73.98803 12.06609  18.58307       5.339175  18.58307       5.339175  0.000000       0.000000  73.98803 12.06609 ?        ?        ?              ?        
1 1 1 -19 6  28 o 40.82398 14.76037  6.121688       4.627373  6.121688       4.627373  0.000000       0.000000  40.82398 14.76037 ?        ?        ?              ?        
1 1 1 -19 7  1  o 66.59067 11.19684  14.01860       4.279088  13.72518       5.378639  14.52454       7.062828  65.83988 14.08549 67.34145 17.40908 -1.501572      22.39368 
1 1 1 -19 7  2  o 35.45144 16.15147  -4.436265      7.551001  0.000000       0.000000  -4.436265      7.551001  ?        ?        35.45144 16.15147 ?              ?        
1 1 1 -19 7  3  o 182.5803 15.61266  108.3004       13.51554  99.35334       29.48731  110.6799       15.20699  174.6616 28.22873 190.4990 13.34763 -15.83737      31.22532 
1 1 1 -19 7  4  o 70.68034 19.31971  11.68872       7.587274  8.593443       27.16861  11.95054       7.901651  79.46740 33.48710 61.89328 19.27743 17.57412       38.63943 
1 1 1 -19 7  5  o 144.7214 25.20107  70.32085       11.67244  74.19811       49.90945  70.09650       12.00538  137.9126 48.63006 151.5302 13.24739 -13.61761      50.40215 
1 1 1 -19 7  6  f 90.25105 40.81424  -3.850678      47.13054  -3.850678      47.13054  0.000000       0.000000  90.25105 40.81424 ?        ?        ?              ?        
1 1 1 -19 7  7  o 91.86770 25.87405  16.32042       7.949207  35.52918       57.05896  15.94022       8.027492  113.5555 48.22653 70.17987 18.76347 43.37566       51.74810 
1 1 1 -19 7  8  o 190.6611 38.94701  133.9410       42.90928  133.9410       42.90928  0.000000       0.000000  190.6611 38.94701 ?        ?        ?              ?        
1 1 1 -19 7  9  o 71.70850 31.96570  -2.195117      27.77879  -2.195117      27.77879  0.000000       0.000000  71.70850 31.96570 ?        ?        ?              ?        
1 1 1 -19 7  10 o 88.93320 19.26016  25.85730       9.947486  0.000000       0.000000  25.85730       9.947486  ?        ?        88.93320 19.26016 ?              ?        
1 1 1 -19 7  11 o 176.6504 16.19520  97.35658       17.10989  0.000000       0.000000  97.35658       17.10989  ?        ?        176.6504 16.19520 ?              ?        
1 1 1 -19 7  12 o 81.64305 19.28291  22.00383       9.265189  0.000000       0.000000  22.00383       9.265189  ?        ?        81.64305 19.28291 ?              ?        
1 1 1 -19 7  13 o 228.9163 18.15182  166.4366       24.85096  0.000000       0.000000  166.4366       24.85096  ?        ?        228.9163 18.15182 ?              ?        
1 1 1 -19 7  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 7  15 o 63.41759 11.66425  13.13779       4.474754  11.63414       6.172453  14.80346       6.496490  59.66078 16.66020 67.17439 16.32963 -7.513611      23.32850 
1 1 1 -19 7  16 o 53.02679 14.96948  9.104897       4.955097  9.104897       4.955097  0.000000       0.000000  53.02679 14.96948 ?        ?        ?              ?        
1 1 1 -19 7  17 o 145.2144 12.00524  66.71297       10.28432  73.13728       16.17468  62.35323       13.32458  150.4075 17.98126 140.0214 15.91156 10.38603       24.01049 
1 1 1 -19 7  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 7  19 o 91.21427 11.87219  25.88556       6.476492  25.88556       6.476492  0.000000       0.000000  91.21427 11.87219 ?        ?        ?              ?        
1 1 1 -19 7  20 o 148.4935 15.18944  70.67944       13.48949  0.000000       0.000000  70.67944       13.48949  ?        ?        148.4935 15.18944 ?              ?        
1 1 1 -19 7  21 o 132.7274 15.66764  57.17573       12.43685  0.000000       0.000000  57.17573       12.43685  ?        ?        132.7274 15.66764 ?              ?        
1 1 1 -19 7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 7  23 o 174.4498 16.60345  102.8347       17.32268  0.000000       0.000000  102.8347       17.32268  ?        ?        174.4498 16.60345 ?              ?        
1 1 1 -19 7  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 7  25 o 73.55949 14.46070  18.98122       6.134924  18.98122       6.134924  0.000000       0.000000  73.55949 14.46070 ?        ?        ?              ?        
1 1 1 -19 7  26 o 46.41141 14.22688  7.819411       4.323164  7.819411       4.323164  0.000000       0.000000  46.41141 14.22688 ?        ?        ?              ?        
1 1 1 -19 7  27 f 57.45015 8.344401  10.20359       2.556898  15.78978       4.930941  8.149137       2.990341  66.29137 12.90154 48.60892 10.58614 17.68245       16.68880 
1 1 1 -19 8  1  o 135.2193 12.30610  57.80754       9.338395  54.01590       15.94518  59.78698       11.52092  130.8095 20.38187 139.6291 13.79637 -8.819672      24.61220 
1 1 1 -19 8  2  o 134.2380 9.199019  54.62516       7.351561  49.72306       9.850815  60.78744       11.04466  127.5224 12.91634 140.9536 13.10176 -13.43123      18.39804 
1 1 1 -19 8  3  o 254.0537 14.04055  201.2215       20.52120  211.6380       34.31952  195.4246       25.60231  257.4214 22.29206 250.6859 17.07666 6.735535       28.08110 
1 1 1 -19 8  4  o 197.7245 9.963409  125.3899       11.21479  97.08365       17.42724  145.3978       14.65166  176.8555 16.47645 218.5935 11.20736 -41.73793      19.92682 
1 1 1 -19 8  5  o 99.25059 9.967432  29.74405       5.616411  21.54125       7.339383  41.33550       8.724638  82.24012 15.49038 116.2611 12.54778 -34.02094      19.93486 
1 1 1 -19 8  6  o 234.4061 12.75226  174.0118       16.47611  167.3164       29.27913  177.1145       19.93132  228.8668 21.39090 239.9454 13.88920 -11.07860      25.50452 
1 1 1 -19 8  7  o 96.50913 10.22068  28.90200       5.708384  23.78065       7.763778  34.92870       8.422095  86.37302 15.60391 106.6452 13.20482 -20.27222      20.44136 
1 1 1 -19 8  8  f 94.16332 10.22957  27.28485       5.744552  24.69382       7.851388  30.26987       8.427188  89.32521 14.69691 99.00143 14.23295 -9.676224      20.45913 
1 1 1 -19 8  9  o 271.2278 23.71150  240.9774       38.46269  240.9774       38.46269  0.000000       0.000000  271.2278 23.71150 ?        ?        ?              ?        
1 1 1 -19 8  10 o 153.0514 43.66698  97.97849       41.93396  97.97849       41.93396  0.000000       0.000000  153.0514 43.66698 ?        ?        ?              ?        
1 1 1 -19 8  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 8  12 o 172.0261 13.15860  91.56779       13.53787  0.000000       0.000000  91.56779       13.53787  ?        ?        172.0261 13.15860 ?              ?        
1 1 1 -19 8  13 o 63.17606 15.72989  11.09326       5.780971  13.48216       15.35306  10.69861       6.240238  68.90145 26.48378 57.45068 16.98019 11.45077       31.45978 
1 1 1 -19 8  14 o 200.7942 14.53675  126.7836       14.32080  141.9220       31.22871  122.7523       16.11515  203.1032 25.70935 198.4853 13.57562 4.617859       29.07349 
1 1 1 -19 8  15 o 165.4159 12.35487  84.85522       12.22255  0.000000       0.000000  84.85522       12.22255  ?        ?        165.4159 12.35487 ?              ?        
1 1 1 -19 8  16 o 84.11568 11.64057  21.89991       5.855953  21.89991       5.855953  0.000000       0.000000  84.11568 11.64057 ?        ?        ?              ?        
1 1 1 -19 8  17 o 89.83876 12.99926  25.25734       6.984391  0.000000       0.000000  25.25734       6.984391  ?        ?        89.83876 12.99926 ?              ?        
1 1 1 -19 8  18 f 92.35014 12.99734  26.76601       7.178577  26.76601       7.178577  0.000000       0.000000  92.35014 12.99734 ?        ?        ?              ?        
1 1 1 -19 8  19 o 51.01699 9.784946  7.310939       2.759643  5.851422       3.180088  11.76175       5.553340  42.63712 11.97674 59.39686 15.47703 -16.75974      19.56989 
1 1 1 -19 8  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 8  21 o 57.24235 16.25494  11.19119       5.824872  0.000000       0.000000  11.19119       5.824872  ?        ?        57.24235 16.25494 ?              ?        
1 1 1 -19 8  22 o 115.0465 12.47290  42.51457       8.581969  0.000000       0.000000  42.51457       8.581969  ?        ?        115.0465 12.47290 ?              ?        
1 1 1 -19 8  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 8  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 8  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 8  26 o 64.29520 15.72830  16.04505       5.998141  16.04505       5.998141  0.000000       0.000000  64.29520 15.72830 ?        ?        ?              ?        
1 1 1 -19 9  1  f 321.6089 11.32508  334.4604       20.85740  257.0168       31.73491  393.3523       27.67398  285.3224 18.59752 357.8954 12.92913 -72.57294      22.65017 
1 1 1 -19 9  2  o 121.6162 9.634555  45.46369       6.999062  43.65186       9.612133  47.50846       10.21136  119.0757 13.49741 124.1567 13.75204 -5.081001      19.26911 
1 1 1 -19 9  3  o 160.1665 9.574495  81.87029       8.818679  62.42586       13.24344  97.36078       11.82050  141.6761 15.62996 178.6569 11.06292 -36.98082      19.14899 
1 1 1 -19 9  4  f 156.4227 10.00702  77.29897       9.112058  65.79022       13.88237  86.01045       12.07801  145.2664 15.97909 167.5790 12.05118 -22.31253      20.01405 
1 1 1 -19 9  5  o 184.4370 12.86882  114.3109       12.43017  91.39320       22.63955  124.2009       14.87233  167.6807 22.57555 201.1934 12.36002 -33.51262      25.73763 
1 1 1 -19 9  6  o 59.63575 11.23986  10.37391       4.104345  6.626327       5.149652  16.90021       6.795717  47.04097 15.64925 72.23054 16.13811 -25.18957      22.47972 
1 1 1 -19 9  7  o 69.57455 11.55095  16.01308       4.745112  18.55455       6.398768  12.90783       7.072974  76.16573 14.57826 62.98339 17.92129 13.18233       23.10191 
1 1 1 -19 9  8  o 139.6562 33.31934  72.57186       27.44071  72.57186       27.44071  0.000000       0.000000  139.6562 33.31934 ?        ?        ?              ?        
1 1 1 -19 9  9  o 181.4312 23.26026  104.1329       13.84099  141.8929       48.19704  100.7390       14.44963  182.4830 44.55052 180.3794 13.39441 2.103561       46.52053 
1 1 1 -19 9  10 f 116.2386 47.88108  61.24014       53.72377  61.24014       53.72377  0.000000       0.000000  116.2386 47.88108 ?        ?        ?              ?        
1 1 1 -19 9  11 o 122.8136 45.06607  69.83836       43.36592  69.83836       43.36592  0.000000       0.000000  122.8136 45.06607 ?        ?        ?              ?        
1 1 1 -19 9  12 f 66.70061 15.58165  14.55693       6.103456  0.000000       0.000000  14.55693       6.103456  ?        ?        66.70061 15.58165 ?              ?        
1 1 1 -19 9  13 o 66.77660 15.37438  14.60427       6.012991  0.000000       0.000000  14.60427       6.012991  ?        ?        66.77660 15.37438 ?              ?        
1 1 1 -19 9  14 o 220.3528 17.45675  165.1442       17.16274  169.7150       40.63147  164.1516       18.93486  211.9577 32.05288 228.7479 13.84072 -16.79021      34.91350 
1 1 1 -19 9  15 o 177.8908 12.07584  98.36426       12.84746  0.000000       0.000000  98.36426       12.84746  ?        ?        177.8908 12.07584 ?              ?        
1 1 1 -19 9  16 o 128.8329 11.72656  51.58481       9.035331  0.000000       0.000000  51.58481       9.035331  ?        ?        128.8329 11.72656 ?              ?        
1 1 1 -19 9  17 o 88.53642 8.205401  24.49591       4.263958  18.91309       5.913700  30.54118       6.153755  77.62614 12.73811 99.44669 10.34674 -21.82055      16.41080 
1 1 1 -19 9  18 o 33.16343 8.834494  2.164090       2.679009  -2.431084      4.454366  4.768260       3.353279  27.15018 12.38329 39.17667 12.60347 -12.02650      17.66899 
1 1 1 -19 9  19 o 63.95774 14.39395  13.62026       5.372828  0.000000       0.000000  13.62026       5.372828  ?        ?        63.95774 14.39395 ?              ?        
1 1 1 -19 9  20 o 32.91209 8.864777  2.181324       2.356788  1.055696       2.919249  4.288186       3.993850  27.42474 11.21315 38.39944 13.73326 -10.97471      17.72955 
1 1 1 -19 9  21 o 79.33918 11.77679  20.12471       5.588058  0.000000       0.000000  20.12471       5.588058  ?        ?        79.33918 11.77679 ?              ?        
1 1 1 -19 9  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 9  23 o 34.77546 14.94963  1.383305       5.604594  1.383305       5.604594  0.000000       0.000000  34.77546 14.94963 ?        ?        ?              ?        
1 1 1 -19 9  24 f 51.82301 10.33678  9.654099       3.161956  10.49193       5.787146  9.297544       3.775288  52.19756 16.53256 51.44847 12.41251 0.7490883      20.67355 
1 1 1 -19 9  25 o 77.96411 9.331914  20.25363       4.105948  30.67630       6.780345  14.21831       5.159556  94.24765 12.02915 61.68058 14.27018 32.56707       18.66383 
1 1 1 -19 10 1  o 94.43726 9.665167  27.66505       5.428682  24.18327       7.608364  31.27597       7.748177  88.18866 14.42555 100.6858 12.86722 -12.49718      19.33033 
1 1 1 -19 10 2  o 183.8700 8.857211  105.0859       9.621201  96.59724       14.39605  111.9379       12.93395  176.6024 13.63014 191.1375 11.31460 -14.53505      17.71442 
1 1 1 -19 10 3  o 110.8985 8.701339  37.99456       5.747416  41.06726       8.032462  34.77109       8.227184  115.6838 11.60994 106.1132 12.96389 9.570595       17.40268 
1 1 1 -19 10 4  o 95.53161 13.23976  28.23527       7.564385  28.23527       7.564385  0.000000       0.000000  95.53161 13.23976 ?        ?        ?              ?        
1 1 1 -19 10 5  o 83.93682 10.10199  22.34279       4.919138  25.46616       6.961838  19.22861       6.951598  90.79143 12.82132 77.08221 15.61456 13.70921       20.20398 
1 1 1 -19 10 6  o 183.6100 13.82110  109.0349       12.43459  107.8458       26.37967  109.3746       14.09921  178.9999 24.64168 188.2201 12.52514 -9.220215      27.64221 
1 1 1 -19 10 7  o 138.4009 16.20655  65.38507       9.519358  62.38743       23.03390  66.00251       10.45387  130.4429 30.13263 146.3589 11.94295 -15.91603      32.41311 
1 1 1 -19 10 8  o 52.16376 16.12577  2.865906       5.599715  3.722306       20.08426  2.793722       5.830935  64.40325 27.99187 39.92427 16.01928 24.47898       32.25154 
1 1 1 -19 10 9  o 24.81675 11.62380  -4.106350      4.327517  0.000000       0.000000  -4.106350      4.327517  ?        ?        24.81675 11.62380 ?              ?        
1 1 1 -19 10 10 o 84.11980 17.37908  22.44795       6.395506  23.77893       22.68022  22.33297       6.666024  83.55354 32.16989 84.68604 13.16160 -1.132500      34.75816 
1 1 1 -19 10 11 o 162.1706 47.64222  130.5197       49.25628  130.5197       49.25628  0.000000       0.000000  162.1706 47.64222 ?        ?        ?              ?        
1 1 1 -19 10 12 o 96.88564 43.15274  35.00082       50.51030  35.00082       50.51030  0.000000       0.000000  96.88564 43.15274 ?        ?        ?              ?        
1 1 1 -19 10 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 10 14 o 79.05505 12.95126  19.58699       6.123336  0.000000       0.000000  19.58699       6.123336  ?        ?        79.05505 12.95126 ?              ?        
1 1 1 -19 10 15 f 136.7426 11.78024  58.27242       9.633943  0.000000       0.000000  58.27242       9.633943  ?        ?        136.7426 11.78024 ?              ?        
1 1 1 -19 10 16 o 180.3453 12.26369  102.0490       13.22734  0.000000       0.000000  102.0490       13.22734  ?        ?        180.3453 12.26369 ?              ?        
1 1 1 -19 10 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 10 18 o 55.05712 9.792063  10.15308       3.225797  10.87068       4.449351  9.357925       4.683587  57.26689 13.25351 52.84734 14.41813 4.419548       19.58413 
1 1 1 -19 10 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 10 20 o 100.2444 11.05783  32.03031       6.629430  0.000000       0.000000  32.03031       6.629430  ?        ?        100.2444 11.05783 ?              ?        
1 1 1 -19 10 21 o 85.91236 11.02869  23.79802       5.666645  0.000000       0.000000  23.79802       5.666645  ?        ?        85.91236 11.02869 ?              ?        
1 1 1 -19 10 22 o 49.39626 16.41192  8.982732       5.664479  8.982732       5.664479  0.000000       0.000000  49.39626 16.41192 ?        ?        ?              ?        
1 1 1 -19 10 23 o 78.34953 9.730152  20.17902       4.294219  32.66413       7.104080  12.99056       5.390506  97.95726 12.12620 58.74179 15.22034 39.21547       19.46030 
1 1 1 -19 10 24 o 79.31052 14.86290  23.71267       6.790822  23.71267       6.790822  0.000000       0.000000  79.31052 14.86290 ?        ?        ?              ?        
1 1 1 -19 11 1  o 65.53757 11.13072  14.16419       4.295392  15.03426       5.735985  13.05334       6.481267  68.12245 14.52268 62.95270 16.87197 5.169754       22.26143 
1 1 1 -19 11 2  o 152.1823 11.15012  74.42952       9.231649  69.79951       16.63290  76.49078       11.09794  146.9003 18.93211 157.4644 11.78457 -10.56407      22.30025 
1 1 1 -19 11 3  o 45.93777 9.727028  4.955161       3.812241  12.78748       5.126703  -4.732455      5.701661  62.85335 13.99758 29.02219 13.51029 33.83116       19.45406 
1 1 1 -19 11 4  o 81.39868 10.56989  21.53504       4.920016  23.30347       6.472403  19.11454       7.572233  86.71912 12.47971 76.07823 17.06304 10.64089       21.13978 
1 1 1 -19 11 5  o 47.35915 13.13487  5.340113       4.597328  1.607740       11.26188  6.086465       5.036052  49.47063 21.22713 45.24767 15.47605 4.222961       26.26974 
1 1 1 -19 11 6  o 157.9536 11.99639  74.64068       9.842191  90.87586       20.30953  69.65765       11.25168  166.1185 20.44257 149.7888 12.56007 16.32979       23.99279 
1 1 1 -19 11 7  o 76.28139 13.19871  23.31493       5.810463  7.527153       12.93121  27.30894       6.504036  58.55146 23.72775 94.01131 11.56795 -35.45986      26.39742 
1 1 1 -19 11 8  o 161.9787 15.75993  94.79646       11.20042  77.86310       24.46550  99.28648       12.59815  144.8865 29.24248 179.0709 11.76347 -34.18434      31.51987 
1 1 1 -19 11 9  o 220.7891 14.81913  167.1324       16.31914  152.0322       32.73806  172.1250       18.82464  207.1793 26.42167 234.3989 13.42842 -27.21956      29.63827 
1 1 1 -19 11 10 o 144.5818 34.51694  84.84435       29.43351  84.84435       29.43351  0.000000       0.000000  144.5818 34.51694 ?        ?        ?              ?        
1 1 1 -19 11 11 o 129.4252 18.82522  45.96788       8.357854  83.89625       30.07583  42.79377       8.700549  141.7576 35.54144 117.0928 12.42425 24.66486       37.65044 
1 1 1 -19 11 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 11 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 11 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 11 15 o 73.60003 13.69846  17.75023       5.807807  0.000000       0.000000  17.75023       5.807807  ?        ?        73.60003 13.69846 ?              ?        
1 1 1 -19 11 16 o 135.1937 18.71457  68.96887       9.641772  71.84484       27.63783  68.57036       10.28813  122.9492 35.56414 147.4383 11.66755 -24.48915      37.42913 
1 1 1 -19 11 17 o 95.87825 11.41284  29.11560       6.544254  0.000000       0.000000  29.11560       6.544254  ?        ?        95.87825 11.41284 ?              ?        
1 1 1 -19 11 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 11 19 o 58.83522 12.98941  11.76677       4.448369  0.000000       0.000000  11.76677       4.448369  ?        ?        58.83522 12.98941 ?              ?        
1 1 1 -19 11 20 o 45.90454 13.38235  7.334033       3.899674  0.000000       0.000000  7.334033       3.899674  ?        ?        45.90454 13.38235 ?              ?        
1 1 1 -19 11 21 o 54.31760 12.07813  10.22894       3.822089  10.22894       3.822089  0.000000       0.000000  54.31760 12.07813 ?        ?        ?              ?        
1 1 1 -19 11 22 o 51.30750 16.60005  10.49004       5.810874  10.49004       5.810874  0.000000       0.000000  51.30750 16.60005 ?        ?        ?              ?        
1 1 1 -19 11 23 o 31.49222 13.86320  1.031359       5.065324  1.031359       5.065324  0.000000       0.000000  31.49222 13.86320 ?        ?        ?              ?        
1 1 1 -19 12 1  o 85.88972 10.58847  23.88588       5.267137  20.86394       7.602039  26.67595       7.304576  79.44740 16.53726 92.33206 13.22806 -12.88467      21.17694 
1 1 1 -19 12 2  o 88.83099 12.83482  24.63029       6.818682  24.63029       6.818682  0.000000       0.000000  88.83099 12.83482 ?        ?        ?              ?        
1 1 1 -19 12 3  f 182.2903 13.49571  100.3812       12.81840  128.1971       26.51520  91.89768       14.64324  193.9184 22.86280 170.6622 14.34675 23.25621       26.99142 
1 1 1 -19 12 4  o 107.4491 12.17722  35.91077       7.825227  0.000000       0.000000  35.91077       7.825227  ?        ?        107.4491 12.17722 ?              ?        
1 1 1 -19 12 5  o 200.2355 13.54730  142.1348       14.16500  105.1599       24.93802  159.7462       17.21095  174.3192 23.92052 226.1519 12.72501 -51.83272      27.09460 
1 1 1 -19 12 6  o 130.0855 12.66096  57.12429       8.249772  51.97157       15.80672  59.05333       9.671513  122.2716 22.44278 137.8993 11.72697 -15.62774      25.32193 
1 1 1 -19 12 7  o 62.79267 14.70887  9.772849       5.188005  20.90205       12.57331  7.489244       5.695452  76.54308 24.38205 49.04226 16.45960 27.50082       29.41773 
1 1 1 -19 12 8  o 75.59236 14.64890  20.50529       5.871051  14.63861       15.21318  21.53194       6.364058  68.31020 26.33428 82.87453 12.84005 -14.56433      29.29780 
1 1 1 -19 12 9  o 119.4603 13.93615  42.03354       7.664314  59.53387       18.33880  38.32997       8.436418  128.4067 24.77780 110.5140 12.76423 17.89269       27.87229 
1 1 1 -19 12 10 o 114.1111 18.23492  48.47786       8.535501  46.59592       24.85070  48.72956       9.088411  103.4700 34.37537 124.7522 12.18129 -21.28228      36.46985 
1 1 1 -19 12 11 o 97.12375 34.59187  41.93804       25.31419  41.93804       25.31419  0.000000       0.000000  97.12375 34.59187 ?        ?        ?              ?        
1 1 1 -19 12 12 o 61.66342 15.62699  12.80619       5.770269  0.000000       0.000000  12.80619       5.770269  ?        ?        61.66342 15.62699 ?              ?        
1 1 1 -19 12 13 o 78.33890 20.47473  7.118148       5.895603  64.95707       29.51986  4.715305       6.016819  113.7140 37.45085 42.96377 16.56178 70.75027       40.94947 
1 1 1 -19 12 14 o 111.8216 46.45439  100.7705       51.17285  100.7705       51.17285  0.000000       0.000000  111.8216 46.45439 ?        ?        ?              ?        
1 1 1 -19 12 15 o 70.35388 14.21299  16.65484       5.774415  0.000000       0.000000  16.65484       5.774415  ?        ?        70.35388 14.21299 ?              ?        
1 1 1 -19 12 16 o 63.77782 14.46570  13.94706       5.390799  0.000000       0.000000  13.94706       5.390799  ?        ?        63.77782 14.46570 ?              ?        
1 1 1 -19 12 17 o 70.22827 15.45906  19.76309       5.569344  10.62790       24.45465  20.26282       5.719647  61.61964 28.43890 78.83691 12.13091 -17.21727      30.91812 
1 1 1 -19 12 18 o 86.30911 12.20847  24.65522       6.301792  0.000000       0.000000  24.65522       6.301792  ?        ?        86.30911 12.20847 ?              ?        
1 1 1 -19 12 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 12 20 o 36.00378 9.666174  3.507510       3.025056  6.494491       4.406896  0.8459344      4.159930  42.36102 14.47715 29.64655 12.81217 12.71446       19.33235 
1 1 1 -19 12 21 o 39.42990 10.00360  5.385029       2.905711  6.667652       4.848458  4.666157       3.629780  42.14176 15.12508 36.71804 13.09656 5.423714       20.00719 
1 1 1 -19 13 1  o 56.52502 11.55756  10.17898       4.219325  6.890043       5.615103  14.44453       6.394665  47.42900 16.33678 65.62106 16.35294 -18.19206      23.11512 
1 1 1 -19 13 2  o 143.6045 12.35165  70.94387       9.311846  58.76811       16.94605  76.21063       11.14532  130.9842 21.63232 156.2248 11.92878 -25.24059      24.70330 
1 1 1 -19 13 3  o 121.5433 11.86875  44.72912       7.714724  56.07788       15.28821  40.85199       8.935884  129.2400 19.77941 113.8465 13.12416 15.39350       23.73750 
1 1 1 -19 13 4  o 161.0884 19.87231  87.35092       19.14515  87.35092       19.14515  0.000000       0.000000  161.0884 19.87231 ?        ?        ?              ?        
1 1 1 -19 13 5  o 59.50642 16.44360  11.89819       6.046635  0.000000       0.000000  11.89819       6.046635  ?        ?        59.50642 16.44360 ?              ?        
1 1 1 -19 13 6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 13 7  o 85.09969 14.53355  26.52874       6.801677  21.77392       13.65271  28.09846       7.844470  76.37783 25.48430 93.82154 13.98024 -17.44371      29.06711 
1 1 1 -19 13 8  o 66.50769 14.92505  14.76464       5.790711  0.000000       0.000000  14.76464       5.790711  ?        ?        66.50769 14.92505 ?              ?        
1 1 1 -19 13 9  o 36.69543 15.41318  1.491498       5.725554  0.000000       0.000000  1.491498       5.725554  ?        ?        36.69543 15.41318 ?              ?        
1 1 1 -19 13 10 o 136.7259 12.45618  62.38425       8.833985  63.58629       17.32919  61.96220       10.26840  133.6981 21.67238 139.7537 12.28551 -6.055557      24.91236 
1 1 1 -19 13 11 o 35.61363 13.99921  2.819067       4.365622  0.000000       0.000000  2.819067       4.365622  ?        ?        35.61363 13.99921 ?              ?        
1 1 1 -19 13 12 o 23.20680 10.84744  -3.181423      3.735760  0.000000       0.000000  -3.181423      3.735760  ?        ?        23.20680 10.84744 ?              ?        
1 1 1 -19 13 13 o 50.16382 15.76553  3.870864       4.725540  10.65841       21.03141  3.509972       4.849541  62.53627 27.85007 37.79137 14.78452 24.74490       31.53107 
1 1 1 -19 13 14 o 51.42978 17.64600  2.393564       4.631691  18.15780       34.74105  2.108295       4.673411  68.46243 32.33553 34.39713 14.13996 34.06530       35.29199 
1 1 1 -19 13 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 13 16 o 69.97230 14.39372  17.33113       5.822433  0.000000       0.000000  17.33113       5.822433  ?        ?        69.97230 14.39372 ?              ?        
1 1 1 -19 13 17 o 84.79794 11.80390  24.11300       5.986282  0.000000       0.000000  24.11300       5.986282  ?        ?        84.79794 11.80390 ?              ?        
1 1 1 -19 13 18 o 66.82214 15.40536  21.10369       6.068756  22.17707       24.56606  21.03392       6.262868  57.81866 27.27245 75.82563 14.33577 -18.00697      30.81072 
1 1 1 -19 13 19 o 37.68613 9.799662  4.913334       2.899855  4.633098       3.998580  5.224246       4.211746  36.88148 13.65822 38.49078 14.05655 -1.609299      19.59932 
1 1 1 -19 14 1  o 41.54128 11.99006  3.001495       4.596890  4.970983       7.460741  1.796266       5.836332  45.71152 18.19483 37.37105 15.62031 8.340473       23.98012 
1 1 1 -19 14 2  o 60.20533 11.92742  14.25659       5.803891  -9.744102      12.25055  21.20273       6.590457  40.35200 19.10201 80.05867 14.28867 -39.70667      23.85483 
1 1 1 -19 14 3  o 50.67691 13.79224  7.246295       5.182765  6.144057       11.53348  7.525188       5.801512  52.90590 22.02267 48.44793 16.61042 4.457966       27.58448 
1 1 1 -19 14 4  o 83.49451 14.10664  23.31519       6.174530  28.81486       12.64678  21.59396       7.075079  86.83688 23.69287 80.15213 15.31788 6.684746       28.21329 
1 1 1 -19 14 5  o 78.62518 25.21715  24.42364       13.43180  24.42364       13.43180  0.000000       0.000000  78.62518 25.21715 ?        ?        ?              ?        
1 1 1 -19 14 6  o 69.40470 24.55334  18.43710       12.73316  18.43710       12.73316  0.000000       0.000000  69.40470 24.55334 ?        ?        ?              ?        
1 1 1 -19 14 7  o 31.21731 13.56358  0.4856645E-04  4.712499  0.000000       0.000000  0.4856645E-04  4.712499  ?        ?        31.21731 13.56358 ?              ?        
1 1 1 -19 14 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 14 9  o 50.73872 14.24165  5.254648       5.247709  14.73707       12.12526  3.069146       5.821125  62.59683 23.66027 38.88060 15.85842 23.71624       28.48329 
1 1 1 -19 14 10 o 33.33940 13.62743  1.994102       4.310051  0.000000       0.000000  1.994102       4.310051  ?        ?        33.33940 13.62743 ?              ?        
1 1 1 -19 14 11 o 50.00231 15.21763  8.757957       4.957874  0.000000       0.000000  8.757957       4.957874  ?        ?        50.00231 15.21763 ?              ?        
1 1 1 -19 14 12 o 51.82061 14.94603  6.238201       5.066651  17.50849       14.81248  4.744853       5.391886  63.13404 25.46148 40.50719 15.66040 22.62685       29.89206 
1 1 1 -19 14 13 o 53.83630 14.67260  10.27717       5.126422  8.142277       17.90857  10.46772       5.350315  54.28794 24.78763 53.38467 15.70714 0.9032707      29.34520 
1 1 1 -19 14 14 f 26.19088 11.88827  -1.314411      4.042929  0.000000       0.000000  -1.314411      4.042929  ?        ?        26.19088 11.88827 ?              ?        
1 1 1 -19 14 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 14 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 14 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -19 15 1  o 87.90054 14.58868  28.48526       6.770856  30.78291       13.96530  27.77919       7.741607  84.51119 25.50017 91.28989 14.17954 -6.778702      29.17736 
1 1 1 -19 15 2  o 63.07458 14.61269  10.36439       5.532097  27.51108       12.35882  6.067879       6.186491  81.46391 23.84500 44.68525 16.89790 36.77866       29.22538 
1 1 1 -19 15 3  o 50.94002 13.81629  7.763550       4.977754  10.30456       11.45651  7.172219       5.526686  55.50706 22.38985 46.37299 16.19425 9.134071       27.63257 
1 1 1 -19 15 4  f 54.70966 12.39692  11.81915       5.342363  -2.781421      11.44302  15.88854       6.041158  42.18240 19.46309 67.23693 15.35977 -25.05453      24.79384 
1 1 1 -19 15 5  o 50.81440 13.84310  7.765723       5.050942  11.04548       11.32285  6.950949       5.643566  55.88459 22.35837 45.74420 16.32877 10.14039       27.68619 
1 1 1 -19 15 6  o 38.56341 15.05860  3.989707       5.023897  0.000000       0.000000  3.989707       5.023897  ?        ?        38.56341 15.05860 ?              ?        
1 1 1 -19 15 7  o 47.78405 21.74772  1.840181       13.64549  1.840181       13.64549  0.000000       0.000000  47.78405 21.74772 ?        ?        ?              ?        
1 1 1 -19 15 8  o 47.60138 20.98197  4.654773       11.63948  4.654773       11.63948  0.000000       0.000000  47.60138 20.98197 ?        ?        ?              ?        
1 1 1 -19 15 9  o 40.57343 15.00563  5.321017       4.823276  0.000000       0.000000  5.321017       4.823276  ?        ?        40.57343 15.00563 ?              ?        
1 1 1 -19 15 10 o 76.16447 14.51500  22.22901       5.669809  29.11341       13.46876  20.74630       6.250622  76.01479 25.30961 76.31416 14.21845 -0.2993774     29.02999 
1 1 1 -19 15 11 o 67.34171 15.30770  15.13837       5.197364  32.54755       14.50125  12.57244       5.567222  77.20692 26.26209 57.47649 15.73546 19.73043       30.61539 
1 1 1 -19 15 12 f 39.74405 11.60960  4.718619       3.701911  -0.6698457E-03 10.94086  5.328760       3.933943  40.39384 18.77427 39.09425 13.66230 1.299595       23.21921 
1 1 1 -19 15 13 o 47.68461 15.15819  8.808965       4.861561  0.000000       0.000000  8.808965       4.861561  ?        ?        47.68461 15.15819 ?              ?        
1 1 1 -19 16 1  o 29.47223 10.17546  -6.535490      4.669359  -9.513505      10.25756  -5.757095      5.244213  33.86906 16.40615 25.07539 12.04153 8.793673       20.35092 
1 1 1 -19 16 2  o 45.55969 16.43164  7.569713       5.729396  0.000000       0.000000  7.569713       5.729396  ?        ?        45.55969 16.43164 ?              ?        
1 1 1 -19 16 3  o 46.81854 13.55430  6.400436       5.045172  12.11938       11.28465  4.971746       5.640261  53.47254 21.97581 40.16454 15.87260 13.30800       27.10859 
1 1 1 -19 16 4  o 38.43412 12.34516  0.5412935      4.714161  5.984231       11.27671  -0.6113566     5.189368  46.55927 20.58081 30.30898 13.63973 16.25030       24.69033 
1 1 1 -19 16 5  o 29.89266 13.26721  -0.5988928E-04 4.732583  0.000000       0.000000  -0.5988928E-04 4.732583  ?        ?        29.89266 13.26721 ?              ?        
1 1 1 -19 16 6  o 34.22611 14.43590  2.353744       5.056403  0.000000       0.000000  2.353744       5.056403  ?        ?        34.22611 14.43590 ?              ?        
1 1 1 -19 16 7  o 34.40927 14.19988  2.875784       4.735838  0.000000       0.000000  2.875784       4.735838  ?        ?        34.40927 14.19988 ?              ?        
1 1 1 -19 16 8  o 48.52291 13.07203  4.144226       4.724627  22.44232       10.44749  -0.5599298     5.297241  66.87773 22.29202 30.16810 13.65937 36.70963       26.14407 
1 1 1 -19 16 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  1  o 49.99205 20.33720  8.107431       5.288576  8.280008       5.401237  4.099513       26.02921  43.67197 19.48125 56.31212 35.70557 -0.000000      0.000000 
1 1 1 -18 0  2  o 133.6377 24.17535  72.02824       15.16988  81.65640       18.02382  48.63946       28.09176  161.2906 19.43222 105.9849 44.27391 -0.000000      0.000000 
1 1 1 -18 0  3  o 100.0122 17.81872  32.56481       7.594242  30.82410       8.467834  39.71939       17.16728  97.76331 15.69593 102.2612 31.99476 -0.000000      0.000000 
1 1 1 -18 0  4  f 407.8258 49.85280  587.8610       106.5824  707.2642       150.8312  468.7767       150.6296  462.1087 56.88865 353.5429 81.88338 -0.000000      0.000000 
1 1 1 -18 0  5  o 130.5394 16.69057  53.69021       12.44786  53.69021       12.44786  0.000000       0.000000  130.5394 16.69057 130.5394 16.69057 -0.000000      0.000000 
1 1 1 -18 0  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  7  f 24.73077 15.26092  1.373691       4.426415  1.373691       4.426415  0.000000       0.000000  24.73077 15.26092 24.73077 15.26092 -0.000000      0.000000 
1 1 1 -18 0  8  o 302.9008 37.77754  296.7468       65.55993  296.7468       65.55993  0.000000       0.000000  302.9008 37.77754 302.9008 37.77754 -0.000000      0.000000 
1 1 1 -18 0  9  o 22.93407 14.78007  0.000000       4.687222  0.000000       4.687222  0.000000       0.000000  22.93407 14.78007 22.93407 14.78007 -0.000000      0.000000 
1 1 1 -18 0  10 o 161.4706 20.09133  82.45770       18.59199  82.45770       18.59199  0.000000       0.000000  161.4706 20.09133 161.4706 20.09133 -0.000000      0.000000 
1 1 1 -18 0  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  23 o 162.5325 21.62747  87.67238       19.98184  0.000000       0.000000  87.67238       19.98184  162.5325 21.62747 162.5325 21.62747 -0.000000      0.000000 
1 1 1 -18 0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 0  26 o 123.6026 17.94880  51.06999       12.45300  0.000000       0.000000  51.06999       12.45300  123.6026 17.94880 123.6026 17.94880 -0.000000      0.000000 
1 1 1 -18 0  27 o 17.06146 11.43607  -1.061868      3.262613  0.000000       0.000000  -1.061868      3.262613  17.06146 11.43607 17.06146 11.43607 -0.000000      0.000000 
1 1 1 -18 0  28 o 77.82057 10.12357  19.52496       4.491374  0.000000       0.000000  19.52496       4.491374  77.82057 10.12357 77.82057 10.12357 -0.000000      0.000000 
1 1 1 -18 0  29 o 132.8330 9.073219  55.18119       7.130775  0.000000       0.000000  55.18119       7.130775  132.8330 9.073219 132.8330 9.073219 -0.000000      0.000000 
1 1 1 -18 0  30 o 20.33422 12.59149  1.232660       3.039941  0.000000       0.000000  1.232660       3.039941  20.33422 12.59149 20.33422 12.59149 -0.000000      0.000000 
1 1 1 -18 1  1  o 371.6093 18.31463  423.8623       40.52903  373.9809       56.41770  477.0549       58.26009  348.5789 27.06250 394.6397 24.68448 -46.06079      36.62926 
1 1 1 -18 1  2  o 232.3603 17.44696  167.3981       23.68722  126.4283       33.29483  209.3873       33.70654  202.5452 27.48581 262.1754 21.49690 -59.63017      34.89393 
1 1 1 -18 1  3  o 211.7576 15.11249  128.6976       18.45075  108.5155       22.69489  168.0418       31.68732  188.9248 20.08597 234.5904 22.58546 -45.66563      30.22497 
1 1 1 -18 1  4  o 264.3491 19.76766  205.0901       29.97457  180.1209       36.66978  255.3685       52.03522  242.1044 25.32558 286.5937 30.35879 -44.48929      39.53532 
1 1 1 -18 1  5  o 221.0823 17.36333  150.1606       22.90566  163.4975       32.72099  137.3445       32.07565  230.9123 23.69370 211.2522 25.38797 19.66010       34.72665 
1 1 1 -18 1  6  o 191.9283 13.17140  109.3598       14.42692  103.6047       17.70596  120.7283       24.88540  185.0035 16.00270 198.8530 20.92503 -13.84952      26.34280 
1 1 1 -18 1  7  o 193.2075 16.82500  113.2469       19.44130  113.2469       19.44130  0.000000       0.000000  193.2075 16.82500 ?        ?        ?              ?        
1 1 1 -18 1  8  o 124.8068 8.732255  44.71986       6.263560  39.44454       7.683075  55.17382       10.81562  114.4508 11.22458 135.1627 13.37976 -20.71191      17.46451 
1 1 1 -18 1  9  o 45.11781 12.92070  1.003771       3.669576  0.000000       3.894846  8.935852       10.94880  29.53092 12.57213 60.70470 22.57697 -31.17378      25.84140 
1 1 1 -18 1  10 o 179.2594 18.59985  104.3237       18.81082  124.9463       25.70991  80.56596       27.59506  201.4011 21.34482 157.1177 30.46664 44.28339       37.19969 
1 1 1 -18 1  11 o 276.2122 25.43164  250.5414       41.70475  281.6057       58.86647  219.2375       59.09303  295.1390 33.34994 257.2854 38.40385 37.85358       50.86329 
1 1 1 -18 1  12 o 66.87560 14.10860  13.13788       5.835426  10.94789       7.163192  17.45873       10.06167  59.60039 18.32032 74.15081 21.46105 -14.55042      28.21721 
1 1 1 -18 1  13 o 235.6273 19.97827  178.2313       28.15104  175.3865       39.54507  181.1541       40.08356  233.6983 28.29375 237.5563 28.21328 -3.857941      39.95654 
1 1 1 -18 1  14 o 156.4065 13.75786  76.16883       12.84407  81.07663       18.10731  71.19879       18.22176  161.7060 18.72326 151.1070 20.16320 10.59900       27.51573 
1 1 1 -18 1  15 o 133.8835 16.99660  55.45885       13.60928  55.45885       13.60928  0.000000       0.000000  133.8835 16.99660 ?        ?        ?              ?        
1 1 1 -18 1  16 o 83.49863 11.50108  22.29534       5.532052  21.53885       7.963860  23.00076       7.690315  81.93619 16.81540 85.06106 15.69528 -3.124870      23.00216 
1 1 1 -18 1  17 o 130.2192 17.77069  53.15308       13.83967  53.15308       13.83967  0.000000       0.000000  130.2192 17.77069 ?        ?        ?              ?        
1 1 1 -18 1  18 o 34.69139 10.85840  -2.408088      4.540016  -5.320673      6.243456  0.8601061      6.613627  30.36229 14.13530 39.02049 16.48674 -8.658197      21.71680 
1 1 1 -18 1  19 o 172.1321 21.26498  96.14417       21.89139  96.14417       21.89139  0.000000       0.000000  172.1321 21.26498 ?        ?        ?              ?        
1 1 1 -18 1  20 o 44.72980 11.81059  4.671865       4.391965  7.605049       6.197928  1.713466       6.224510  50.33669 17.16896 39.12290 16.22304 11.21379       23.62119 
1 1 1 -18 1  21 o 90.92703 15.10251  26.02244       8.212748  26.02244       8.212748  0.000000       0.000000  90.92703 15.10251 ?        ?        ?              ?        
1 1 1 -18 1  22 o 79.87476 11.51465  21.09135       5.402989  14.18352       7.630744  28.03638       7.651259  65.08405 18.64701 94.66546 13.51435 -29.58141      23.02930 
1 1 1 -18 1  23 o 95.65310 13.60513  28.75671       7.783015  28.75671       7.783015  0.000000       0.000000  95.65310 13.60513 ?        ?        ?              ?        
1 1 1 -18 1  24 o 113.4026 14.71111  40.96808       9.977341  40.96808       9.977341  0.000000       0.000000  113.4026 14.71111 ?        ?        ?              ?        
1 1 1 -18 1  25 o 112.9238 16.31906  41.60518       11.02115  0.000000       0.000000  41.60518       11.02115  ?        ?        112.9238 16.31906 ?              ?        
1 1 1 -18 1  26 o 132.8948 8.364998  54.30103       6.648444  54.30103       6.648444  0.000000       0.000000  132.8948 8.364998 ?        ?        ?              ?        
1 1 1 -18 1  27 o 86.91018 6.108413  23.00773       3.147149  19.93172       4.147646  27.18213       4.831751  80.17886 8.649590 93.64149 8.627598 -13.46263      12.21683 
1 1 1 -18 1  28 o 84.68590 6.654059  21.77685       3.305655  18.07580       4.215348  27.68795       5.327281  75.74001 9.305974 93.63180 9.513404 -17.89179      13.30812 
1 1 1 -18 1  29 o 105.0876 7.449506  36.21658       4.634446  38.63825       6.292403  33.34554       6.851415  109.6908 9.591797 100.4845 11.40079 9.206314       14.89901 
1 1 1 -18 1  30 o 31.61409 8.662193  2.686262       2.400248  1.257803       3.563475  3.872572       3.247424  28.74281 12.12075 34.48536 12.37828 -5.742556      17.32439 
1 1 1 -18 2  1  o 461.0432 29.81367  685.0112       81.15219  558.1459       112.9951  820.1558       116.6239  414.0694 45.62893 508.0170 38.38514 -93.94757      59.62733 
1 1 1 -18 2  2  o 246.6852 19.37852  169.5419       27.08344  117.4426       33.13070  274.4919       47.02251  194.8176 28.43518 298.5528 26.33530 -103.7352      38.75704 
1 1 1 -18 2  3  o 257.5266 17.92618  191.8950       26.54194  162.9584       32.51519  249.6820       45.94915  230.6341 23.57308 284.4190 27.01298 -53.78490      35.85235 
1 1 1 -18 2  4  o 299.7721 28.93725  293.7719       48.71237  206.9309       67.31456  389.2448       70.58085  247.6919 47.16394 351.8523 33.54133 -104.1604      57.87450 
1 1 1 -18 2  5  o 57.94593 9.747581  9.374241       3.106969  7.542934       3.669986  14.00742       5.837450  49.10323 12.47283 66.78862 14.98299 -17.68539      19.49516 
1 1 1 -18 2  6  o 188.3311 13.65565  110.1424       14.33493  114.1967       17.56339  102.0527       24.80975  194.2991 15.11441 182.3631 22.74779 11.93602       27.31130 
1 1 1 -18 2  7  f 119.9451 18.74702  47.84659       10.79242  49.58054       11.98150  40.38854       24.84884  127.9155 15.66180 111.9747 34.06627 15.94083       37.49404 
1 1 1 -18 2  8  o 260.5157 29.80155  231.5533       43.83039  282.6444       60.44858  174.9142       63.64602  297.5931 33.96385 223.4382 48.97944 74.15495       59.60309 
1 1 1 -18 2  9  o 61.36790 16.88067  8.838638       5.501799  9.673717       5.656927  -5.764089      23.65558  55.79447 16.07556 66.94133 29.68845 -11.14686      33.76134 
1 1 1 -18 2  10 o 171.3302 20.43675  99.24593       19.16561  114.2614       24.51519  75.64251       30.73636  192.4760 21.29671 150.1845 34.88686 42.29150       40.87349 
1 1 1 -18 2  11 o 130.5762 17.47690  60.05843       12.66132  77.78048       16.37610  33.72057       19.96382  159.4922 17.16820 101.6601 30.44703 57.83204       34.95380 
1 1 1 -18 2  12 o 204.6960 19.54569  134.4414       23.67908  152.9611       33.14901  115.1459       33.83613  220.2753 25.16276 189.1167 29.91607 31.15868       39.09138 
1 1 1 -18 2  13 o 345.6894 29.39130  387.2307       60.76466  387.2307       60.76466  0.000000       0.000000  345.6894 29.39130 ?        ?        ?              ?        
1 1 1 -18 2  14 o 63.06708 20.84916  12.04852       9.145711  0.000000       0.000000  12.04852       9.145711  ?        ?        63.06708 20.84916 ?              ?        
1 1 1 -18 2  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 2  16 o 119.2470 12.30799  43.01717       8.625276  37.45873       11.01664  51.82095       13.86459  109.7636 16.78204 128.7303 18.00860 -18.96675      24.61598 
1 1 1 -18 2  17 o 147.4548 19.27326  68.82117       16.99653  68.82117       16.99653  0.000000       0.000000  147.4548 19.27326 ?        ?        ?              ?        
1 1 1 -18 2  18 o 93.92484 11.42311  28.03477       6.247753  26.91074       9.144752  29.01871       8.555925  91.16912 17.40663 96.68056 14.79727 -5.511444      22.84623 
1 1 1 -18 2  19 o 148.3078 14.44440  71.94788       12.14264  92.55495       17.58307  53.16002       16.78902  171.1193 17.18104 125.4964 23.22443 45.62289       28.88879 
1 1 1 -18 2  20 o 49.94653 10.57223  7.510050       3.516483  11.17288       5.283807  4.597855       4.711387  58.63519 15.00521 41.25787 14.89737 17.37732       21.14445 
1 1 1 -18 2  21 o 157.5893 14.06938  81.18884       13.15865  93.68658       18.90164  69.43587       18.32981  170.2324 18.56568 144.9462 21.14485 25.28618       28.13875 
1 1 1 -18 2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 2  23 o 80.01104 14.77383  20.84406       6.809079  20.84406       6.809079  0.000000       0.000000  80.01104 14.77383 ?        ?        ?              ?        
1 1 1 -18 2  24 o 83.83572 13.08953  22.12801       6.562957  0.000000       0.000000  22.12801       6.562957  ?        ?        83.83572 13.08953 ?              ?        
1 1 1 -18 2  25 o 66.85315 16.37193  15.14041       6.493716  0.000000       0.000000  15.14041       6.493716  ?        ?        66.85315 16.37193 ?              ?        
1 1 1 -18 2  26 o 96.37376 14.63107  30.25282       8.432981  0.000000       0.000000  30.25282       8.432981  ?        ?        96.37376 14.63107 ?              ?        
1 1 1 -18 2  27 o 44.53359 8.984462  6.709101       2.543151  5.288859       3.902528  7.757432       3.352848  40.70086 13.62492 48.36632 11.71511 -7.665459      17.96892 
1 1 1 -18 2  28 o 96.02953 6.472082  28.53522       3.584282  31.12004       6.008925  27.10756       4.465736  98.76163 10.17331 93.29742 8.003448 5.464211       12.94416 
1 1 1 -18 2  29 o 36.03879 8.286217  2.993672       2.408103  8.144777       3.686677  -0.8395678     3.180299  48.18386 12.63712 23.89372 10.72142 24.29014       16.57243 
1 1 1 -18 2  30 o 58.95126 10.32528  13.00172       3.578122  12.45282       4.651958  13.79688       5.599122  58.23308 13.60306 59.66945 15.53712 -1.436367      20.65055 
1 1 1 -18 3  1  o 193.7541 12.70319  115.3909       14.25078  120.2360       18.24883  107.8181       22.81448  199.4294 15.30028 188.0788 20.28264 11.35056       25.40638 
1 1 1 -18 3  2  o 309.3547 14.80670  292.9955       26.16954  289.0112       43.85410  295.1990       32.61271  306.7629 23.90347 311.9465 17.48076 -5.183594      29.61339 
1 1 1 -18 3  3  o 121.8863 11.90722  46.52221       8.247319  35.94984       11.88062  56.35546       11.45781  107.1401 19.24886 136.6324 14.02172 -29.49233      23.81444 
1 1 1 -18 3  4  o 343.2180 22.89179  351.1883       44.71538  311.1728       54.23126  436.1635       79.02813  316.1402 28.68294 370.2958 35.68507 -54.15558      45.78357 
1 1 1 -18 3  5  o 205.8148 17.79915  128.7694       21.90898  128.7694       21.90898  0.000000       0.000000  205.8148 17.79915 ?        ?        ?              ?        
1 1 1 -18 3  6  o 126.9387 13.69240  49.43448       7.751227  49.13278       8.569142  50.79240       18.17977  127.7377 11.21687 126.1397 24.98217 1.598053       27.38480 
1 1 1 -18 3  7  o 270.6778 24.45125  235.2808       39.42092  250.9043       54.81418  218.5434       56.73460  280.9986 32.61688 260.3569 36.43616 20.64172       48.90250 
1 1 1 -18 3  8  o 106.9063 15.37893  35.46513       7.925307  35.21646       8.878434  36.44038       17.58224  107.8781 13.76121 105.9345 27.50772 1.943657       30.75785 
1 1 1 -18 3  9  o 301.0338 36.26311  295.3783       65.28698  295.3783       65.28698  0.000000       0.000000  301.0338 36.26311 ?        ?        ?              ?        
1 1 1 -18 3  10 o 246.4936 18.37720  193.3138       24.89487  197.5941       30.08847  184.0242       44.32616  253.3448 19.85828 239.6424 30.92788 13.70242       36.75439 
1 1 1 -18 3  11 o 392.5930 41.66278  609.4871       84.83189  655.7692       104.0263  517.6073       146.5706  440.6688 39.47158 344.5172 73.38354 96.15161       83.32556 
1 1 1 -18 3  12 o 165.3389 13.58644  83.14716       13.43467  83.14716       13.43467  0.000000       0.000000  165.3389 13.58644 ?        ?        ?              ?        
1 1 1 -18 3  13 o 90.25702 14.95636  29.10208       5.986212  30.60906       6.426733  19.22633       16.45210  100.5747 10.68452 79.93929 27.93943 20.63546       29.91272 
1 1 1 -18 3  14 o 102.7726 15.13660  39.88426       6.995931  43.18974       7.689920  24.01069       16.85162  119.3630 10.77224 86.18220 28.29180 33.18077       30.27321 
1 1 1 -18 3  15 o 180.2117 21.84183  113.7323       22.15175  146.3541       30.81259  78.83598       31.86871  213.0775 24.17933 147.3459 36.38162 65.73160       43.68366 
1 1 1 -18 3  16 f 169.0920 20.40796  90.81206       20.63806  90.81206       20.63806  0.000000       0.000000  169.0920 20.40796 ?        ?        ?              ?        
1 1 1 -18 3  17 o 210.6697 29.35193  178.5521       36.45324  260.2001       51.73965  98.07386       51.36769  273.2242 31.66344 148.1153 49.43248 125.1088       58.70386 
1 1 1 -18 3  18 o 77.60637 13.05865  23.77245       6.657807  31.87545       7.816551  2.357294       12.70729  101.7247 12.84820 53.48800 22.73846 48.23675       26.11731 
1 1 1 -18 3  19 o 175.3309 21.62995  100.5902       22.68089  100.5902       22.68089  0.000000       0.000000  175.3309 21.62995 ?        ?        ?              ?        
1 1 1 -18 3  20 o 38.42463 17.49529  -4.291305      8.842545  0.000000       0.000000  -4.291305      8.842545  ?        ?        38.42463 17.49529 ?              ?        
1 1 1 -18 3  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 3  22 f 50.21119 18.36650  7.161073       7.194659  0.000000       0.000000  7.161073       7.194659  ?        ?        50.21119 18.36650 ?              ?        
1 1 1 -18 3  23 o 59.73286 17.65336  11.91236       6.745058  0.000000       0.000000  11.91236       6.745058  ?        ?        59.73286 17.65336 ?              ?        
1 1 1 -18 3  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 3  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 3  26 o 31.04153 9.548432  0.3090220      2.999523  0.7168682      3.482147  -0.8639975     5.905429  28.60453 12.01769 33.47854 14.84134 -4.874012      19.09686 
1 1 1 -18 3  27 o 183.4253 10.69949  106.8938       11.73731  0.000000       0.000000  106.8938       11.73731  ?        ?        183.4253 10.69949 ?              ?        
1 1 1 -18 3  28 o 54.42023 10.35316  9.765206       3.246487  0.000000       0.000000  9.765206       3.246487  ?        ?        54.42023 10.35316 ?              ?        
1 1 1 -18 3  29 o 46.67488 11.07742  7.470706       3.045802  0.000000       0.000000  7.470706       3.045802  ?        ?        46.67488 11.07742 ?              ?        
1 1 1 -18 3  30 o 44.06236 9.139902  7.255065       2.696753  4.695253       4.048003  9.297688       3.616021  37.14719 13.74520 50.97752 12.05076 -13.83033      18.27980 
1 1 1 -18 4  1  o 341.1774 16.51731  370.8992       31.07649  322.3709       53.71210  395.3183       38.10126  321.7412 27.91381 360.6136 17.66652 -38.87238      33.03463 
1 1 1 -18 4  2  o 235.4178 15.03721  172.4657       17.94593  164.4480       36.40263  175.0399       20.62660  230.2198 26.43892 240.6159 14.33366 -10.39609      30.07442 
1 1 1 -18 4  3  o 61.91472 16.99097  12.01148       6.482023  12.01148       6.482023  0.000000       0.000000  61.91472 16.99097 ?        ?        ?              ?        
1 1 1 -18 4  4  o 212.6204 16.68968  137.3154       21.22264  137.3154       21.22264  0.000000       0.000000  212.6204 16.68968 ?        ?        ?              ?        
1 1 1 -18 4  5  o 236.1305 20.68349  170.9353       29.20937  170.9353       29.20937  0.000000       0.000000  236.1305 20.68349 ?        ?        ?              ?        
1 1 1 -18 4  6  o 382.4813 25.05597  506.3419       47.12960  400.9819       93.16875  542.5732       54.63539  345.0990 45.14194 419.8636 21.75803 -74.76456      50.11194 
1 1 1 -18 4  7  o 224.8896 17.26899  152.3932       22.43146  175.6690       37.87722  139.8205       27.83818  236.8667 26.73793 212.9124 21.86219 23.95433       34.53798 
1 1 1 -18 4  8  o 72.62758 14.45933  16.11033       5.310094  16.22787       5.773242  15.46470       13.53090  71.99775 13.91119 73.25740 25.35286 -1.259651      28.91866 
1 1 1 -18 4  9  o 264.1337 17.15134  231.5470       24.82495  176.9057       41.37856  262.2743       31.02966  235.6001 29.36660 292.6674 17.72786 -57.06737      34.30268 
1 1 1 -18 4  10 o 375.2108 31.85780  456.7819       71.48871  456.7819       71.48871  0.000000       0.000000  375.2108 31.85780 ?        ?        ?              ?        
1 1 1 -18 4  11 o 170.7888 13.34497  88.60767       12.36874  86.56440       14.62303  93.74501       23.18690  168.5036 14.51048 173.0740 22.40086 -4.570374      26.68993 
1 1 1 -18 4  12 o 187.2607 13.89959  103.5460       14.01504  96.86479       16.34155  122.1276       27.25266  177.8200 15.36620 196.7013 23.16622 -18.88135      27.79917 
1 1 1 -18 4  13 o 171.9233 14.28963  94.77874       13.08927  97.83971       15.53491  87.28738       24.30304  178.7042 14.53543 165.1424 24.60682 13.56178       28.57926 
1 1 1 -18 4  14 o 50.88465 14.18520  8.180192       4.478753  8.180192       4.478753  0.000000       0.000000  50.88465 14.18520 ?        ?        ?              ?        
1 1 1 -18 4  15 o 74.88548 10.38126  17.03117       4.649367  17.03117       4.649367  0.000000       0.000000  74.88548 10.38126 ?        ?        ?              ?        
1 1 1 -18 4  16 o 45.38828 16.61736  5.363007       5.891441  5.363007       5.891441  0.000000       0.000000  45.38828 16.61736 ?        ?        ?              ?        
1 1 1 -18 4  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 4  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 4  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 4  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 4  21 o 63.10670 24.94266  10.50500       13.92984  0.000000       0.000000  10.50500       13.92984  ?        ?        63.10670 24.94266 ?              ?        
1 1 1 -18 4  22 o 70.15720 25.05779  16.54651       13.29206  0.000000       0.000000  16.54651       13.29206  ?        ?        70.15720 25.05779 ?              ?        
1 1 1 -18 4  23 o 144.0322 21.99513  71.10636       18.94665  0.000000       0.000000  71.10636       18.94665  ?        ?        144.0322 21.99513 ?              ?        
1 1 1 -18 4  24 f 56.09962 23.85701  5.425288       13.99711  0.000000       0.000000  5.425288       13.99711  ?        ?        56.09962 23.85701 ?              ?        
1 1 1 -18 4  25 o 103.6591 13.24074  37.66345       5.992255  38.08432       6.609625  35.72105       14.19962  110.6780 9.985488 96.64023 24.52670 14.03775       26.48149 
1 1 1 -18 4  26 o 61.95168 12.26715  15.57138       4.393137  17.25584       4.656835  1.948927       13.24306  74.01781 10.51982 49.88556 22.16450 24.13226       24.53430 
1 1 1 -18 4  27 o 163.6092 7.188764  84.55885       6.898587  87.34451       10.92713  82.71275       8.895465  164.9439 11.07704 162.2746 9.165831 2.669296       14.37753 
1 1 1 -18 4  28 o 83.85197 7.760096  22.74747       3.758269  23.87417       6.209393  22.09610       4.721257  84.58088 12.27526 83.12306 9.497074 1.457817       15.52019 
1 1 1 -18 4  29 o 38.22703 11.92529  1.696950       3.436599  0.8725405      3.638857  8.500589       10.45356  28.28769 12.10001 48.16638 20.55336 -19.87869      23.85059 
1 1 1 -18 5  1  o 222.1427 14.73413  159.4247       17.89508  129.7770       30.75844  174.5949       22.00208  204.3810 25.16387 239.9043 15.33485 -35.52328      29.46825 
1 1 1 -18 5  2  o 288.0280 17.48418  251.0506       29.71734  300.6990       46.87717  217.6915       38.42519  311.0356 25.20026 265.0205 24.24321 46.01505       34.96836 
1 1 1 -18 5  3  o 145.7123 11.36210  64.14879       9.864828  60.27362       13.27088  68.93440       14.74763  140.8690 15.75209 150.5556 16.37868 -9.686646      22.72421 
1 1 1 -18 5  4  o 168.2200 14.59354  85.79774       14.68197  85.79774       14.68197  0.000000       0.000000  168.2200 14.59354 ?        ?        ?              ?        
1 1 1 -18 5  5  o 218.4003 19.75125  146.4136       25.79848  146.4136       25.79848  0.000000       0.000000  218.4003 19.75125 ?        ?        ?              ?        
1 1 1 -18 5  6  o 392.6906 29.69624  490.1312       69.74263  490.1312       69.74263  0.000000       0.000000  392.6906 29.69624 ?        ?        ?              ?        
1 1 1 -18 5  7  o 141.1319 11.79228  60.38984       9.918484  55.04764       13.39705  66.86971       14.75475  134.2720 16.68312 147.9918 16.67047 -13.71976      23.58455 
1 1 1 -18 5  8  o 86.54773 14.03403  22.82047       6.144624  22.35078       6.912649  24.58882       13.41299  85.82365 13.46763 87.27180 24.62599 -1.448158      28.06807 
1 1 1 -18 5  9  o 264.6330 17.94414  229.4842       25.41204  200.7002       46.05233  242.0857       30.47113  248.7843 30.95155 280.4817 18.16509 -31.69743      35.88829 
1 1 1 -18 5  10 o 103.5484 13.85659  32.65805       8.581164  32.65805       8.581164  0.000000       0.000000  103.5484 13.85659 ?        ?        ?              ?        
1 1 1 -18 5  11 o 64.71689 12.11504  13.11604       4.516747  13.11604       4.516747  0.000000       0.000000  64.71689 12.11504 ?        ?        ?              ?        
1 1 1 -18 5  12 o 86.40857 12.13704  23.48471       5.748369  23.41354       6.954614  23.63820       10.21285  87.57704 13.27812 85.24009 20.32049 2.336952       24.27408 
1 1 1 -18 5  13 o 201.3180 14.52606  129.0193       16.57811  123.9944       27.92728  131.7534       20.60038  196.4751 23.76702 206.1610 16.70793 -9.685867      29.05213 
1 1 1 -18 5  14 o 112.2970 11.48758  39.06311       7.544913  38.72191       9.698082  39.58626       12.00866  112.1062 14.46472 112.4878 17.85020 -0.3815918     22.97515 
1 1 1 -18 5  15 o 55.08065 11.98813  9.623111       3.836953  9.623111       3.836953  0.000000       0.000000  55.08065 11.98813 ?        ?        ?              ?        
1 1 1 -18 5  16 o 104.3861 12.19852  35.11266       6.998308  35.95681       8.668995  33.53316       11.85815  107.9741 13.42464 100.7980 20.37142 7.176170       24.39704 
1 1 1 -18 5  17 o 165.9949 12.67282  87.90745       12.49692  78.75510       17.95654  96.50429       17.40307  156.8983 19.13631 175.0914 16.61938 -18.19318      25.34565 
1 1 1 -18 5  18 o 139.6173 19.67606  63.00476       16.42948  0.000000       0.000000  63.00476       16.42948  ?        ?        139.6173 19.67606 ?              ?        
1 1 1 -18 5  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 5  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 5  21 o 77.65598 24.41985  21.38540       12.64555  0.000000       0.000000  21.38540       12.64555  ?        ?        77.65598 24.41985 ?              ?        
1 1 1 -18 5  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 5  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 5  24 o 55.18339 24.35859  2.607285       15.74205  0.000000       0.000000  2.607285       15.74205  ?        ?        55.18339 24.35859 ?              ?        
1 1 1 -18 5  25 o 163.0918 16.37470  100.6674       10.74830  102.6798       11.79978  90.86163       26.04697  180.6031 10.92453 145.5806 30.87358 35.02248       32.74940 
1 1 1 -18 5  26 o 82.67937 12.18056  22.07925       6.022972  22.07925       6.022972  0.000000       0.000000  82.67937 12.18056 ?        ?        ?              ?        
1 1 1 -18 5  27 o 53.36653 8.124054  7.864577       2.599093  16.66059       4.603614  3.749073       3.148963  71.88877 10.70758 34.84429 12.22083 37.04448       16.24811 
1 1 1 -18 5  28 o 63.09359 9.224713  12.78475       3.480843  0.000000       0.000000  12.78475       3.480843  ?        ?        63.09359 9.224713 ?              ?        
1 1 1 -18 5  29 o 42.06165 9.359749  6.385101       2.593316  6.898061       4.075081  6.035966       3.361951  43.15338 13.89503 40.96992 12.54383 2.183453       18.71950 
1 1 1 -18 6  1  o 149.5146 14.42324  67.86536       12.89712  67.86536       12.89712  0.000000       0.000000  149.5146 14.42324 ?        ?        ?              ?        
1 1 1 -18 6  2  f 103.5721 11.36148  33.92285       6.479783  35.77764       8.111406  30.65167       10.77212  108.7591 12.47051 98.38500 18.99525 10.37414       22.72297 
1 1 1 -18 6  3  o 155.8990 10.29496  72.37614       9.491887  64.24158       12.35110  84.11109       14.83472  145.4716 14.19648 166.3263 14.91324 -20.85469      20.58992 
1 1 1 -18 6  4  o 158.4741 10.68900  75.70695       9.991491  72.28392       12.97099  80.70167       15.66833  154.2976 14.05618 162.6505 16.10723 -8.352905      21.37801 
1 1 1 -18 6  5  o 68.04261 14.68085  14.60934       5.798818  14.60934       5.798818  0.000000       0.000000  68.04261 14.68085 ?        ?        ?              ?        
1 1 1 -18 6  6  o 105.8679 15.27883  34.18056       9.673882  34.18056       9.673882  0.000000       0.000000  105.8679 15.27883 ?        ?        ?              ?        
1 1 1 -18 6  7  o 115.5495 11.05598  40.39139       7.557067  38.15471       9.874146  43.55396       11.74137  111.8633 14.75929 119.2356 16.46517 -7.372276      22.11196 
1 1 1 -18 6  8  o 169.8845 12.26329  93.66874       11.70650  70.03756       18.46389  109.5535       15.13807  149.9923 20.58297 189.7766 13.33772 -39.78435      24.52658 
1 1 1 -18 6  9  o 155.2803 18.38101  74.65792       17.06994  74.65792       17.06994  0.000000       0.000000  155.2803 18.38101 ?        ?        ?              ?        
1 1 1 -18 6  10 o 73.06647 13.48892  16.78299       5.677280  16.78299       5.677280  0.000000       0.000000  73.06647 13.48892 ?        ?        ?              ?        
1 1 1 -18 6  11 f 76.41340 11.56515  17.75235       5.285268  17.75235       5.285268  0.000000       0.000000  76.41340 11.56515 ?        ?        ?              ?        
1 1 1 -18 6  12 f 154.0244 12.08522  75.88943       10.63921  65.20551       17.02650  82.73313       13.62716  143.8636 19.78921 164.1852 13.87795 -20.32159      24.17044 
1 1 1 -18 6  13 o 119.4910 11.62901  44.12265       8.280941  49.34823       12.26750  39.74826       11.22399  125.9937 16.28025 112.9884 16.60989 13.00521       23.25801 
1 1 1 -18 6  14 o 40.76203 11.20728  3.142127       3.851164  1.973466       4.911783  5.007059       6.204781  36.29643 14.65351 45.22764 16.96134 -8.931210      22.41456 
1 1 1 -18 6  15 o 172.7461 12.67043  95.18068       12.57068  90.66864       20.54482  97.88074       15.89292  168.0461 20.44220 177.4462 14.97582 -9.400085      25.34085 
1 1 1 -18 6  16 o 133.7513 12.65497  55.74033       9.983495  70.40106       15.17829  44.56112       13.25411  149.3542 16.99257 118.1484 18.75756 31.20573       25.30995 
1 1 1 -18 6  17 o 74.35483 8.820148  14.68121       3.493500  11.58297       4.024544  24.15234       7.036554  60.46307 11.55080 88.24657 13.33263 -27.78350      17.64030 
1 1 1 -18 6  18 o 162.5372 19.50709  85.84278       18.96232  85.84278       18.96232  0.000000       0.000000  162.5372 19.50709 ?        ?        ?              ?        
1 1 1 -18 6  19 o 102.9141 15.70423  33.60362       9.665797  0.000000       0.000000  33.60362       9.665797  ?        ?        102.9141 15.70423 ?              ?        
1 1 1 -18 6  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 6  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 6  22 o 228.5917 19.58102  175.1725       26.76961  0.000000       0.000000  175.1725       26.76961  ?        ?        228.5917 19.58102 ?              ?        
1 1 1 -18 6  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 6  24 o 50.06860 14.75737  8.384990       4.719172  8.384990       4.719172  0.000000       0.000000  50.06860 14.75737 ?        ?        ?              ?        
1 1 1 -18 6  25 o 60.62790 13.96257  12.47454       4.958223  12.47454       4.958223  0.000000       0.000000  60.62790 13.96257 ?        ?        ?              ?        
1 1 1 -18 6  26 o 23.20446 10.97060  -3.909878      4.016933  -3.909878      4.016933  0.000000       0.000000  23.20446 10.97060 ?        ?        ?              ?        
1 1 1 -18 6  27 o 42.63461 14.08341  6.321214       4.173372  6.321214       4.173372  0.000000       0.000000  42.63461 14.08341 ?        ?        ?              ?        
1 1 1 -18 6  28 o 69.15234 7.547619  14.96661       2.954858  19.08038       5.292250  13.10332       3.561724  74.83487 11.82470 63.46980 9.383110 11.36507       15.09524 
1 1 1 -18 7  1  o 55.29215 10.80178  8.220951       3.744173  4.544163       4.633430  15.13979       6.356015  41.52334 14.79827 69.06096 15.73929 -27.53762      21.60357 
1 1 1 -18 7  2  o 249.8474 10.37728  192.8529       15.22245  174.3523       23.16337  206.9171       20.19601  238.6231 16.23091 261.0716 12.93480 -22.44846      20.75455 
1 1 1 -18 7  3  o 297.0022 11.48624  268.7927       20.03331  277.8571       31.67715  262.7508       25.86197  300.5233 17.62469 293.4810 14.73450 7.042297       22.97249 
1 1 1 -18 7  4  o 142.2617 9.470929  61.99042       7.994500  56.82851       11.73449  66.46155       10.92114  136.5141 14.37277 148.0094 12.33765 -11.49532      18.94186 
1 1 1 -18 7  5  o 189.5854 10.44388  111.7494       11.48606  100.7726       18.07870  119.1794       14.87378  181.0809 16.69353 198.0899 12.55488 -17.00900      20.88777 
1 1 1 -18 7  6  o 38.39268 15.17802  2.580954       5.159214  2.580954       5.159214  0.000000       0.000000  38.39268 15.17802 ?        ?        ?              ?        
1 1 1 -18 7  7  o 151.7452 17.60275  71.21587       15.97503  71.21587       15.97503  0.000000       0.000000  151.7452 17.60275 ?        ?        ?              ?        
1 1 1 -18 7  8  o 166.4756 11.37225  93.74336       9.951164  65.17328       17.27544  107.9307       12.17374  144.2589 20.02351 188.6922 10.78757 -44.43330      22.74450 
1 1 1 -18 7  9  o 205.2813 24.67521  135.7222       30.29400  135.7222       30.29400  0.000000       0.000000  205.2813 24.67521 ?        ?        ?              ?        
1 1 1 -18 7  10 o 205.8456 13.07665  129.6563       16.09846  0.000000       0.000000  129.6563       16.09846  ?        ?        205.8456 13.07665 ?              ?        
1 1 1 -18 7  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 7  12 o 142.1273 14.00884  66.05452       10.32750  61.61473       19.05698  67.90059       12.28842  135.7920 24.36078 148.4626 13.83990 -12.67058      28.01768 
1 1 1 -18 7  13 o 81.69424 16.34394  21.51430       7.706519  0.000000       0.000000  21.51430       7.706519  ?        ?        81.69424 16.34394 ?              ?        
1 1 1 -18 7  14 o 296.6932 22.94050  313.4916       34.42283  308.2382       68.34682  315.2771       39.84547  281.4286 40.60728 311.9578 21.35683 -30.52924      45.88099 
1 1 1 -18 7  15 f 201.2614 15.06545  130.2144       16.87661  136.9245       30.04531  127.1213       20.39870  201.9937 24.87096 200.5290 17.00900 1.464706       30.13089 
1 1 1 -18 7  16 o 173.9650 15.22618  94.98040       15.84160  0.000000       0.000000  94.98040       15.84160  ?        ?        173.9650 15.22618 ?              ?        
1 1 1 -18 7  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 7  18 o 36.37996 11.43249  4.062729       2.772134  4.062729       2.772134  0.000000       0.000000  36.37996 11.43249 ?        ?        ?              ?        
1 1 1 -18 7  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 7  20 o 127.5850 14.34613  51.56020       10.94664  0.000000       0.000000  51.56020       10.94664  ?        ?        127.5850 14.34613 ?              ?        
1 1 1 -18 7  21 o 167.4060 15.73896  90.33189       15.75771  0.000000       0.000000  90.33189       15.75771  ?        ?        167.4060 15.73896 ?              ?        
1 1 1 -18 7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 7  23 o 132.4094 11.64111  55.34542       9.218484  0.000000       0.000000  55.34542       9.218484  ?        ?        132.4094 11.64111 ?              ?        
1 1 1 -18 7  24 o 59.31318 10.10520  12.11415       3.567742  13.99705       4.889666  9.970422       5.217357  64.81374 13.06559 53.81261 15.41915 11.00112       20.21039 
1 1 1 -18 7  25 o 53.90937 14.72348  10.16420       4.881033  10.16420       4.881033  0.000000       0.000000  53.90937 14.72348 ?        ?        ?              ?        
1 1 1 -18 7  26 o 41.10447 14.97470  5.517941       4.775770  5.517941       4.775770  0.000000       0.000000  41.10447 14.97470 ?        ?        ?              ?        
1 1 1 -18 7  27 o 36.87428 13.95825  4.277664       4.223962  4.277664       4.223962  0.000000       0.000000  36.87428 13.95825 ?        ?        ?              ?        
1 1 1 -18 7  28 o 31.72696 8.469986  2.444558       1.826770  4.934343       4.119933  1.835276       2.038068  37.65790 13.87967 25.79602 9.711715 11.86189       16.93997 
1 1 1 -18 8  1  o 285.8597 13.59382  261.3100       21.69229  233.9218       36.92133  275.7479       26.80693  271.8358 22.71038 299.8837 14.94679 -28.04788      27.18764 
1 1 1 -18 8  2  o 159.3111 12.23237  83.78875       10.58376  63.75172       17.94592  94.47466       13.10553  142.4321 21.06742 176.1901 12.43732 -33.75797      24.46474 
1 1 1 -18 8  3  o 153.9292 16.47437  83.04298       11.41640  64.75838       24.37266  88.18240       12.92163  137.7270 30.40301 170.1313 12.69950 -32.40430      32.94875 
1 1 1 -18 8  4  o 171.0708 13.01177  89.28731       13.31246  0.000000       0.000000  89.28731       13.31246  ?        ?        171.0708 13.01177 ?              ?        
1 1 1 -18 8  5  o 73.86137 18.08108  15.09527       7.192807  15.45272       21.67105  15.05101       7.625060  79.37681 31.19403 68.34593 18.29302 11.03088       36.16217 
1 1 1 -18 8  6  o 293.4869 19.25571  255.1974       25.03091  326.2649       64.11412  242.4172       27.18858  306.9848 34.92131 279.9891 16.23675 26.99573       38.51143 
1 1 1 -18 8  7  o 170.5811 31.90109  101.0025       31.34842  101.0025       31.34842  0.000000       0.000000  170.5811 31.90109 ?        ?        ?              ?        
1 1 1 -18 8  8  o 176.7539 52.30709  136.5257       59.18399  136.5257       59.18399  0.000000       0.000000  176.7539 52.30709 ?        ?        ?              ?        
1 1 1 -18 8  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 8  10 f 34.99456 15.00560  0.000000       5.620996  0.000000       0.000000  0.000000       5.620996  ?        ?        34.99456 15.00560 ?              ?        
1 1 1 -18 8  11 o 193.7967 16.30191  109.3853       13.94644  143.7636       36.13951  103.3697       15.11747  204.6136 29.53259 182.9798 13.81432 21.63373       32.60382 
1 1 1 -18 8  12 f 83.57161 15.48958  26.58156       6.027949  11.04939       19.38451  28.24432       6.342402  71.01063 28.94845 96.13259 11.03156 -25.12196      30.97916 
1 1 1 -18 8  13 f 155.8926 12.04425  74.71471       11.22927  0.000000       0.000000  74.71471       11.22927  ?        ?        155.8926 12.04425 ?              ?        
1 1 1 -18 8  14 o 47.83143 13.31983  3.141379       4.621377  10.14281       10.51956  1.466980       5.144385  59.83399 22.15433 35.82886 14.79383 24.00513       26.63966 
1 1 1 -18 8  15 o 86.03722 9.686172  23.40020       4.822141  27.42134       6.917453  19.59894       6.725665  94.19018 12.27989 77.88425 14.98306 16.30592       19.37234 
1 1 1 -18 8  16 f 174.3659 21.37249  100.8415       22.28758  100.8415       22.28758  0.000000       0.000000  174.3659 21.37249 ?        ?        ?              ?        
1 1 1 -18 8  17 o 102.6219 11.71390  32.59937       7.189322  0.000000       0.000000  32.59937       7.189322  ?        ?        102.6219 11.71390 ?              ?        
1 1 1 -18 8  18 f 112.9678 8.857093  40.46118       5.862137  35.29160       8.834515  44.52791       7.835695  105.8502 13.95548 120.0855 10.91040 -14.23530      17.71419 
1 1 1 -18 8  19 o 104.4823 7.833995  34.66759       4.700737  24.06777       6.678083  45.07759       6.618016  87.65530 12.73876 121.3093 9.121942 -33.65404      15.66799 
1 1 1 -18 8  20 o 26.74961 11.54811  -0.1327768     3.372449  -0.1327768     3.372449  0.000000       0.000000  26.74961 11.54811 ?        ?        ?              ?        
1 1 1 -18 8  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 8  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 8  23 o 166.2998 10.55017  87.22762       10.49295  87.22762       10.49295  0.000000       0.000000  166.2998 10.55017 ?        ?        ?              ?        
1 1 1 -18 8  24 o 27.49513 8.330509  0.5162638      2.297249  -0.7292420E-04 4.182091  0.7393864      2.749151  29.22183 12.73629 25.76842 10.74134 3.453405       16.66102 
1 1 1 -18 8  25 o 44.04446 12.00971  6.645050       3.250644  0.000000       0.000000  6.645050       3.250644  ?        ?        44.04446 12.00971 ?              ?        
1 1 1 -18 8  26 o 30.72554 8.845778  3.110159       1.713455  0.000000       0.000000  3.110159       1.713455  ?        ?        30.72554 8.845778 ?              ?        
1 1 1 -18 8  27 f 52.08426 14.72724  10.46753       4.792002  10.46753       4.792002  0.000000       0.000000  52.08426 14.72724 ?        ?        ?              ?        
1 1 1 -18 9  1  o 101.9181 8.740651  29.76190       5.138511  24.56208       6.326393  39.84327       8.808901  89.74910 11.78636 114.0872 12.91037 -24.33805      17.48130 
1 1 1 -18 9  2  o 364.6566 13.30015  412.2871       28.63817  451.9042       44.89695  385.1108       37.18525  378.2345 19.84767 351.0787 17.71005 27.15576       26.60030 
1 1 1 -18 9  3  o 60.84671 11.75393  12.30011       4.683723  16.68911       6.116224  6.076643       7.283102  72.38204 14.63197 49.31137 18.39904 23.07067       23.50785 
1 1 1 -18 9  4  o 167.7700 9.047263  88.11066       8.836568  67.32232       12.75912  107.2731       12.25001  147.7832 14.43608 187.7569 10.90924 -39.97369      18.09453 
1 1 1 -18 9  5  o 70.42540 10.76809  14.72710       4.496963  9.751920       5.763041  22.47242       7.190630  55.43774 16.29902 85.41306 14.07655 -29.97532      21.53619 
1 1 1 -18 9  6  o 42.24131 14.27483  -7.863103      6.755166  -10.10035      17.82987  -7.488144      7.299325  52.82005 24.34458 31.66256 14.91390 21.15749       28.54965 
1 1 1 -18 9  7  o 100.2637 16.34474  43.31383       8.270036  11.50720       21.63502  48.75660       8.949693  74.27228 30.46503 126.2551 11.85258 -51.98281      32.68948 
1 1 1 -18 9  8  o 66.40592 28.99757  1.804406       21.77006  1.804406       21.77006  0.000000       0.000000  66.40592 28.99757 ?        ?        ?              ?        
1 1 1 -18 9  9  o 130.1569 32.30313  61.97748       25.02705  61.97748       25.02705  0.000000       0.000000  130.1569 32.30313 ?        ?        ?              ?        
1 1 1 -18 9  10 o 111.0702 12.23595  37.92315       8.127955  0.000000       0.000000  37.92315       8.127955  ?        ?        111.0702 12.23595 ?              ?        
1 1 1 -18 9  11 o 105.7035 13.57381  34.62798       8.580989  0.000000       0.000000  34.62798       8.580989  ?        ?        105.7035 13.57381 ?              ?        
1 1 1 -18 9  12 o 87.97725 14.29715  24.13523       7.522570  0.000000       0.000000  24.13523       7.522570  ?        ?        87.97725 14.29715 ?              ?        
1 1 1 -18 9  13 o 24.18609 11.30143  -3.722477      4.049703  0.000000       0.000000  -3.722477      4.049703  ?        ?        24.18609 11.30143 ?              ?        
1 1 1 -18 9  14 o 95.24947 15.20405  30.82602       6.512941  29.71090       16.71632  31.02559       7.071771  90.27465 28.02604 100.2243 11.79801 -9.949631      30.40809 
1 1 1 -18 9  15 o 58.63424 19.48057  11.04208       7.980783  11.04208       7.980783  0.000000       0.000000  58.63424 19.48057 ?        ?        ?              ?        
1 1 1 -18 9  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 9  17 o 133.9057 16.14383  57.58080       12.92861  57.58080       12.92861  0.000000       0.000000  133.9057 16.14383 ?        ?        ?              ?        
1 1 1 -18 9  18 o 27.97265 8.584116  -0.8770871     2.756557  1.393535       3.939903  -3.054405      3.858105  31.82747 13.02154 24.11782 11.18873 7.709652       17.16823 
1 1 1 -18 9  19 o 103.0878 8.657218  34.01232       5.201375  29.51479       7.942473  37.38958       6.882567  96.34653 13.78394 109.8291 10.47820 -13.48254      17.31444 
1 1 1 -18 9  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 9  21 o 26.99032 11.52332  0.2532826      3.289062  0.2532826      3.289062  0.000000       0.000000  26.99032 11.52332 ?        ?        ?              ?        
1 1 1 -18 9  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 9  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 9  24 o 63.38292 15.92837  14.80433       6.030761  14.80433       6.030761  0.000000       0.000000  63.38292 15.92837 ?        ?        ?              ?        
1 1 1 -18 9  25 o 51.50826 9.724966  7.211272       2.869424  16.80278       5.848882  4.171039       3.292933  67.40804 14.90418 35.60849 12.49661 31.79954       19.44993 
1 1 1 -18 9  26 o 75.48663 13.62704  20.86169       5.925647  20.86169       5.925647  0.000000       0.000000  75.48663 13.62704 ?        ?        ?              ?        
1 1 1 -18 10 1  o 83.85249 9.698281  21.50594       4.702231  17.68867       6.177442  26.76478       7.250662  74.44380 14.39572 93.26119 12.99961 -18.81739      19.39656 
1 1 1 -18 10 2  o 116.9858 9.224948  42.33377       6.406067  47.93979       9.036781  36.67092       9.082485  125.0476 12.08348 108.9240 13.94231 16.12361       18.44990 
1 1 1 -18 10 3  o 183.9360 9.213623  104.6542       10.04574  100.0018       15.03390  108.4072       13.50277  179.8252 13.97895 188.0468 12.00634 -8.221527      18.42725 
1 1 1 -18 10 4  o 183.3834 9.866679  103.3512       10.69685  108.5646       16.58078  99.63457       13.99986  186.9198 14.83212 179.8471 13.01589 7.072662       19.73336 
1 1 1 -18 10 5  o 52.25587 19.97733  6.639046       8.706482  6.639046       8.706482  0.000000       0.000000  52.25587 19.97733 ?        ?        ?              ?        
1 1 1 -18 10 6  o 85.37898 26.32112  25.12565       14.77366  25.12565       14.77366  0.000000       0.000000  85.37898 26.32112 ?        ?        ?              ?        
1 1 1 -18 10 7  o 154.7878 13.03191  74.14811       9.752945  80.16148       21.61813  72.61141       10.92828  155.8313 23.19621 153.7443 11.88520 2.086990       26.06381 
1 1 1 -18 10 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 10 9  o 177.6879 24.96513  106.7139       26.53004  106.7139       26.53004  0.000000       0.000000  177.6879 24.96513 ?        ?        ?              ?        
1 1 1 -18 10 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 10 11 o 88.72862 34.59024  27.51038       26.47456  27.51038       26.47456  0.000000       0.000000  88.72862 34.59024 ?        ?        ?              ?        
1 1 1 -18 10 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 10 13 o 82.87450 20.84311  17.55600       6.009497  31.69845       36.81139  17.16877       6.091213  93.02557 39.07810 72.72343 14.51352 20.30213       41.68621 
1 1 1 -18 10 14 o 173.1690 40.75805  131.8850       41.50962  131.8850       41.50962  0.000000       0.000000  173.1690 40.75805 ?        ?        ?              ?        
1 1 1 -18 10 15 o 126.4923 11.28989  49.56747       8.540828  0.000000       0.000000  49.56747       8.540828  ?        ?        126.4923 11.28989 ?              ?        
1 1 1 -18 10 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 10 17 f 147.8274 11.49942  78.38755       8.457392  54.75473       15.72854  87.99975       10.03095  126.7811 20.74376 168.8737 9.931930 -42.09259      22.99885 
1 1 1 -18 10 18 o 109.5526 11.10097  37.46753       7.273276  0.000000       0.000000  37.46753       7.273276  ?        ?        109.5526 11.10097 ?              ?        
1 1 1 -18 10 19 o 52.46405 9.516788  9.208446       3.058266  11.43401       4.273113  6.871315       4.378911  59.03387 12.49275 45.89422 14.35995 13.13966       19.03358 
1 1 1 -18 10 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 10 21 o 40.38245 15.93701  4.117947       5.678933  4.117947       5.678933  0.000000       0.000000  40.38245 15.93701 ?        ?        ?              ?        
1 1 1 -18 10 22 o 28.78779 13.29117  -2.830370      5.348843  -2.830370      5.348843  0.000000       0.000000  28.78779 13.29117 ?        ?        ?              ?        
1 1 1 -18 10 23 o 130.4439 8.181878  55.43501       6.322835  66.86757       9.629720  46.77103       8.383027  142.3505 11.31119 118.5374 11.82495 23.81311       16.36376 
1 1 1 -18 10 24 o 98.29428 7.994251  30.60147       4.532994  40.36264       7.771862  25.56876       5.580529  108.8429 11.93929 87.74561 10.63417 21.09734       15.98850 
1 1 1 -18 10 25 o 78.66330 12.44996  21.81936       5.857152  21.81936       5.857152  0.000000       0.000000  78.66330 12.44996 ?        ?        ?              ?        
1 1 1 -18 11 1  o 83.89274 11.38518  22.34348       5.564372  36.29172       8.385922  11.37163       7.437573  108.3085 12.94620 59.47702 18.73194 48.83144       22.77036 
1 1 1 -18 11 2  o 122.2318 8.565557  46.04212       6.260526  46.90586       8.841260  45.17349       8.866233  123.4220 11.97775 121.0417 12.24779 2.380272       17.13111 
1 1 1 -18 11 3  o 145.1336 11.38390  66.11628       8.914705  67.02460       16.64050  65.75066       10.55752  144.1998 19.29546 146.0674 12.08544 -1.867538      22.76780 
1 1 1 -18 11 4  o 136.3580 19.24746  59.97549       15.69641  59.97549       15.69641  0.000000       0.000000  136.3580 19.24746 ?        ?        ?              ?        
1 1 1 -18 11 5  o 102.8270 11.63545  28.11166       6.294656  46.12749       13.37380  22.98485       7.134299  119.7582 18.67253 85.89570 13.88780 33.86250       23.27089 
1 1 1 -18 11 6  o 134.9910 12.98547  64.44592       8.554206  47.61691       15.93695  71.25660       10.13844  117.6967 23.46426 152.2853 11.13185 -34.58855      25.97093 
1 1 1 -18 11 7  o 196.2574 11.40779  121.7832       12.33074  122.5336       22.18295  121.4477       14.83358  194.5055 19.06958 198.0093 12.52605 -3.503769      22.81558 
1 1 1 -18 11 8  o 141.5945 11.07045  59.03131       8.467302  74.15447       16.55781  53.67605       9.853082  151.6233 18.25957 131.5657 12.52227 20.05760       22.14089 
1 1 1 -18 11 9  o 86.17337 15.97921  24.23630       6.481224  25.91521       17.77393  23.97882       6.960485  84.66978 29.07123 87.67696 13.27418 -3.007179      31.95841 
1 1 1 -18 11 10 o 104.4851 17.49911  42.23296       7.855947  30.78331       23.18141  43.71853       8.350052  90.12414 32.96762 118.8461 11.74784 -28.72194      34.99823 
1 1 1 -18 11 11 o 66.12551 29.27084  3.564336       22.88847  3.564336       22.88847  0.000000       0.000000  66.12551 29.27084 ?        ?        ?              ?        
1 1 1 -18 11 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 11 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 11 14 o 77.11981 12.71378  18.65983       5.863904  0.000000       0.000000  18.65983       5.863904  ?        ?        77.11981 12.71378 ?              ?        
1 1 1 -18 11 15 o 110.2167 42.10188  65.27771       38.65026  65.27771       38.65026  0.000000       0.000000  110.2167 42.10188 ?        ?        ?              ?        
1 1 1 -18 11 16 o 98.61769 19.64219  28.92694       6.984209  52.82715       29.12010  27.46819       7.194192  104.1216 37.09943 93.11375 12.91879 11.00790       39.28439 
1 1 1 -18 11 17 o 101.9472 10.98643  32.56597       6.698508  0.000000       0.000000  32.56597       6.698508  ?        ?        101.9472 10.98643 ?              ?        
1 1 1 -18 11 18 o 34.72022 13.29782  2.960711       3.862128  0.000000       0.000000  2.960711       3.862128  ?        ?        34.72022 13.29782 ?              ?        
1 1 1 -18 11 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 11 20 o 64.41763 8.321837  13.61952       3.062459  12.60756       4.030181  15.00228       4.711027  61.78247 11.32453 67.05280 12.19701 -5.270336      16.64367 
1 1 1 -18 11 21 o 39.85063 12.51485  5.364027       3.322498  5.364027       3.322498  0.000000       0.000000  39.85063 12.51485 ?        ?        ?              ?        
1 1 1 -18 11 22 o 54.01748 10.31806  10.69571       3.168079  10.49921       6.252997  10.76356       3.674618  51.90352 17.24335 56.13144 11.33648 -4.227924      20.63611 
1 1 1 -18 11 23 o 54.06656 16.88162  11.86842       6.055415  11.86842       6.055415  0.000000       0.000000  54.06656 16.88162 ?        ?        ?              ?        
1 1 1 -18 12 1  o 132.1675 17.18315  56.02123       13.58231  56.02123       13.58231  0.000000       0.000000  132.1675 17.18315 ?        ?        ?              ?        
1 1 1 -18 12 2  f 166.9291 12.17358  86.36960       12.15337  0.000000       0.000000  86.36960       12.15337  ?        ?        166.9291 12.17358 ?              ?        
1 1 1 -18 12 3  o 86.37030 13.22496  23.27651       6.831330  0.000000       0.000000  23.27651       6.831330  ?        ?        86.37030 13.22496 ?              ?        
1 1 1 -18 12 4  o 183.2499 10.92043  102.0380       11.20028  119.3145       20.27514  94.45048       13.43653  192.3831 17.62181 174.1168 12.90328 18.26634       21.84085 
1 1 1 -18 12 5  o 67.01189 13.74717  15.28761       5.258356  12.75610       11.57426  15.94601       5.902685  64.02528 23.31413 69.99849 14.57359 -5.973206      27.49434 
1 1 1 -18 12 6  o 117.2526 22.10415  47.32858       14.93189  47.32858       14.93189  0.000000       0.000000  117.2526 22.10415 ?        ?        ?              ?        
1 1 1 -18 12 7  o 37.54081 11.82491  -0.4828962     4.732266  -8.483261      10.78908  1.422893       5.265830  39.22439 18.36622 35.85723 14.89953 3.367165       23.64982 
1 1 1 -18 12 8  o 71.49512 13.10366  19.22308       5.752788  8.518849       11.56017  22.74646       6.632338  57.72666 22.75209 85.26358 13.00639 -27.53692      26.20732 
1 1 1 -18 12 9  o 104.8835 12.85803  28.82351       6.413664  51.71714       15.43077  24.04252       7.051635  122.3144 21.89836 87.45261 13.48251 34.86182       25.71607 
1 1 1 -18 12 10 o 35.53770 11.32761  -1.004416      4.408712  -9.622009      10.39755  0.8845387      4.867980  37.37220 17.66309 33.70319 14.18712 3.669003       22.65522 
1 1 1 -18 12 11 o 115.6783 28.80824  51.62765       19.85478  51.62765       19.85478  0.000000       0.000000  115.6783 28.80824 ?        ?        ?              ?        
1 1 1 -18 12 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 12 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 12 14 o 52.65485 13.42070  9.169491       4.238782  0.000000       0.000000  9.169491       4.238782  ?        ?        52.65485 13.42070 ?              ?        
1 1 1 -18 12 15 o 33.48703 13.36884  2.181388       4.038891  0.000000       0.000000  2.181388       4.038891  ?        ?        33.48703 13.36884 ?              ?        
1 1 1 -18 12 16 o 83.76868 19.89053  24.29377       6.484948  33.87016       44.65409  24.08744       6.554435  80.91776 37.71538 86.61961 12.65239 -5.701859      39.78106 
1 1 1 -18 12 17 o 91.97574 18.08929  31.93533       6.869768  40.67147       26.32171  31.29675       7.116417  85.33253 34.10730 98.61893 12.06576 -13.28640      36.17859 
1 1 1 -18 12 18 o 59.86654 13.93143  12.36436       4.894325  0.000000       0.000000  12.36436       4.894325  ?        ?        59.86654 13.93143 ?              ?        
1 1 1 -18 12 19 o 58.82286 10.20468  12.23418       3.587579  14.56643       5.195988  10.10942       4.959477  64.57825 13.86758 53.06746 14.97439 11.51079       20.40936 
1 1 1 -18 12 20 o 45.10079 9.316385  7.539094       2.905731  3.489082       4.717203  10.01545       3.688613  36.22952 14.45288 53.97206 11.75987 -17.74255      18.63277 
1 1 1 -18 12 21 o 68.00114 9.896616  15.45983       3.739890  22.58592       6.554779  12.02032       4.553864  78.48312 14.49892 57.51916 13.47418 20.96396       19.79323 
1 1 1 -18 12 22 o 53.00143 10.70308  9.275252       3.275748  16.39236       6.411907  6.761584       3.810564  63.35175 16.69008 42.65110 13.40391 20.70065       21.40616 
1 1 1 -18 13 1  o 68.34280 14.17696  16.10345       5.861736  14.41399       11.17007  16.74551       6.886090  65.84734 23.02115 70.83826 16.55208 -4.990929      28.35392 
1 1 1 -18 13 2  o 113.2047 21.26766  44.19124       13.87024  44.19124       13.87024  0.000000       0.000000  113.2047 21.26766 ?        ?        ?              ?        
1 1 1 -18 13 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 13 4  o 40.95214 15.46719  4.226459       5.179198  0.000000       0.000000  4.226459       5.179198  ?        ?        40.95214 15.46719 ?              ?        
1 1 1 -18 13 5  f 76.48618 14.83258  19.15697       6.540074  0.000000       0.000000  19.15697       6.540074  ?        ?        76.48618 14.83258 ?              ?        
1 1 1 -18 13 6  o 84.47662 13.55092  22.83086       5.908928  27.86197       12.17017  21.27903       6.759067  88.15617 22.88311 80.79709 14.52146 7.359077       27.10184 
1 1 1 -18 13 7  o 67.99147 15.32862  15.34215       6.084179  0.000000       0.000000  15.34215       6.084179  ?        ?        67.99147 15.32862 ?              ?        
1 1 1 -18 13 8  o 87.49094 14.07492  29.86791       6.828265  17.56973       13.31757  34.25401       7.953232  70.65809 25.09827 104.3238 12.74718 -33.66570      28.14984 
1 1 1 -18 13 9  o 92.41371 14.54088  24.00435       6.535301  42.91516       15.18466  19.70505       7.240178  108.2135 24.08296 76.61392 16.30215 31.59959       29.08176 
1 1 1 -18 13 10 o 43.54151 20.28687  -7.329072      12.90047  -7.329072      12.90047  0.000000       0.000000  43.54151 20.28687 ?        ?        ?              ?        
1 1 1 -18 13 11 o 101.8286 13.11103  33.38822       6.397751  39.41222       14.06609  31.81695       7.183837  103.2007 23.33710 100.4566 11.95726 2.744072       26.22205 
1 1 1 -18 13 12 o 44.81421 13.39132  3.934325       4.735169  -1.709799      13.74481  4.694405       5.043939  48.46399 21.96762 41.16443 15.32103 7.299557       26.78264 
1 1 1 -18 13 13 o 64.64732 16.84173  12.61943       5.474336  16.26794       22.52483  12.39040       5.643544  69.22386 29.86484 60.07077 15.57776 9.153088       33.68346 
1 1 1 -18 13 14 o 71.84226 30.81462  21.59332       23.71607  21.59332       23.71607  0.000000       0.000000  71.84226 30.81462 ?        ?        ?              ?        
1 1 1 -18 13 15 o 24.64287 11.25283  -1.886317      3.691790  0.000000       0.000000  -1.886317      3.691790  ?        ?        24.64287 11.25283 ?              ?        
1 1 1 -18 13 16 o 29.27596 12.25265  1.068048       3.597642  0.000000       0.000000  1.068048       3.597642  ?        ?        29.27596 12.25265 ?              ?        
1 1 1 -18 13 17 o 38.04251 13.48704  -3.510740      3.605826  7.477916       18.31125  -3.954036      3.677839  54.37933 24.91759 21.70569 10.33026 32.67365       26.97408 
1 1 1 -18 13 18 o 111.7472 7.865618  41.34808       5.252079  42.52167       7.362836  40.13229       7.494026  113.6398 10.83349 109.8545 11.40646 3.785294       15.73124 
1 1 1 -18 13 19 f 55.17711 9.975280  10.90156       3.407048  15.92947       5.199024  7.117069       4.510572  66.43123 13.54513 43.92300 14.64768 22.50823       19.95056 
1 1 1 -18 13 20 o 49.21456 8.443477  8.410705       2.916297  14.89435       4.213311  2.447604       4.040639  66.46037 10.60021 31.96875 13.14552 34.49162       16.88695 
1 1 1 -18 14 1  o 52.86242 17.06847  9.199088       6.145797  0.000000       0.000000  9.199088       6.145797  ?        ?        52.86242 17.06847 ?              ?        
1 1 1 -18 14 2  o 63.98937 11.67091  16.29077       5.506454  -3.384652      11.17499  22.59982       6.328006  43.35059 19.71095 84.62814 12.50276 -41.27755      23.34181 
1 1 1 -18 14 3  o 98.85823 12.49366  28.81404       6.682652  44.17272       13.00665  23.30558       7.789387  114.3685 19.01572 83.34801 16.21012 31.02044       24.98731 
1 1 1 -18 14 4  o 131.6597 19.75606  59.20635       15.55605  59.20635       15.55605  0.000000       0.000000  131.6597 19.75606 ?        ?        ?              ?        
1 1 1 -18 14 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 14 6  o 61.96607 15.94831  13.05937       5.945071  0.000000       0.000000  13.05937       5.945071  ?        ?        61.96607 15.94831 ?              ?        
1 1 1 -18 14 7  o 86.31802 13.67999  27.54540       6.237073  22.62316       12.51290  29.17265       7.194540  76.86108 24.30647 95.77495 12.56044 -18.91386      27.35999 
1 1 1 -18 14 8  o 40.29704 12.87722  0.2339727      4.028110  2.440642       13.00981  0.000000       4.236280  50.76157 22.28456 29.83252 12.91082 20.92904       25.75443 
1 1 1 -18 14 9  o 63.13771 15.16743  8.318789       5.086693  28.10352       14.17356  5.393793       5.449748  83.17449 25.80411 43.10093 15.94841 40.07356       30.33486 
1 1 1 -18 14 10 o 61.16306 14.75419  12.78682       5.334678  0.000000       0.000000  12.78682       5.334678  ?        ?        61.16306 14.75419 ?              ?        
1 1 1 -18 14 11 o 88.65087 14.85496  23.25933       6.230371  43.05194       15.34175  19.35044       6.817895  102.6146 25.18594 74.68716 15.75904 27.92743       29.70991 
1 1 1 -18 14 12 o 49.41843 15.58527  8.460488       5.147222  0.000000       0.000000  8.460488       5.147222  ?        ?        49.41843 15.58527 ?              ?        
1 1 1 -18 14 13 o 79.62103 13.93130  20.00343       5.544311  34.07909       12.63802  16.64883       6.169716  90.69260 23.20505 68.54946 15.42240 22.14314       27.86260 
1 1 1 -18 14 14 o 73.44980 14.93308  12.81902       4.878310  42.02019       14.90275  9.314496       5.162748  96.12860 25.50213 50.77099 15.54440 45.35761       29.86616 
1 1 1 -18 14 15 o 46.54608 20.91389  4.034614       12.14438  4.034614       12.14438  0.000000       0.000000  46.54608 20.91389 ?        ?        ?              ?        
1 1 1 -18 14 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 14 17 o 86.79320 8.902435  26.08420       4.313355  36.27597       6.436848  17.77780       5.811052  104.4862 10.30073 69.10017 14.52269 35.38605       17.80487 
1 1 1 -18 14 18 o 80.78883 11.18139  22.38020       5.402481  0.000000       0.000000  22.38020       5.402481  ?        ?        80.78883 11.18139 ?              ?        
1 1 1 -18 15 1  o 38.65643 11.86027  1.256807       4.871298  -6.855436      10.30154  3.593194       5.528456  37.88798 17.80605 39.42488 15.67191 -1.536896      23.72054 
1 1 1 -18 15 2  o 74.26694 13.20285  21.29398       5.901567  14.39118       10.85158  24.19304       7.032488  62.43844 22.59921 86.09544 13.65786 -23.65701      26.40571 
1 1 1 -18 15 3  o 57.58740 10.01985  10.77744       4.943083  -6.689826      7.884676  22.08809       6.344759  32.55621 15.38520 82.61860 12.84077 -50.06239      20.03971 
1 1 1 -18 15 4  o 36.75012 12.02594  -4.951341      5.253526  2.658216       10.57991  -7.441652      6.052420  46.58190 20.28130 26.91835 12.92910 19.66355       24.05188 
1 1 1 -18 15 5  o 61.74031 12.12663  15.41738       5.145078  2.622917       11.11937  18.90300       5.803758  47.15347 20.65366 76.32716 12.71405 -29.17368      24.25326 
1 1 1 -18 15 6  o 73.66956 25.84104  23.33092       14.07967  23.33092       14.07967  0.000000       0.000000  73.66956 25.84104 ?        ?        ?              ?        
1 1 1 -18 15 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 15 8  o 79.34886 13.20124  20.84370       6.264720  0.000000       0.000000  20.84370       6.264720  ?        ?        79.34886 13.20124 ?              ?        
1 1 1 -18 15 9  o 94.49242 13.43710  29.87996       7.593621  0.000000       0.000000  29.87996       7.593621  ?        ?        94.49242 13.43710 ?              ?        
1 1 1 -18 15 10 o 51.79554 13.10232  9.595692       4.544227  8.698808       10.85090  9.786446       5.004192  51.44447 21.38322 52.14661 15.14730 -0.7021370     26.20463 
1 1 1 -18 15 11 o 51.60548 13.74478  9.638295       4.904191  8.046752       13.37277  9.885603       5.271468  51.41628 22.58212 51.79468 15.67558 -0.3783951     27.48956 
1 1 1 -18 15 12 o 30.03180 10.23277  -1.267933      3.125087  -12.77014      12.12617  -0.4496468     3.234339  35.33410 17.27571 24.72949 10.97214 10.60460       20.46554 
1 1 1 -18 15 13 o 52.17412 14.12521  7.435292       4.016721  21.24059       13.14958  6.014580       4.218342  63.15053 24.44453 41.19771 14.16159 21.95282       28.25041 
1 1 1 -18 15 14 o 42.31810 14.21283  6.577502       4.246721  0.000000       0.000000  6.577502       4.246721  ?        ?        42.31810 14.21283 ?              ?        
1 1 1 -18 15 15 o 44.33466 12.85238  5.430665       3.410310  13.74812       12.23963  4.730600       3.550931  51.88136 22.19183 36.78796 12.97140 15.09340       25.70476 
1 1 1 -18 16 1  o 92.17764 14.08178  29.16256       7.762996  0.000000       0.000000  29.16256       7.762996  ?        ?        92.17764 14.08178 ?              ?        
1 1 1 -18 16 2  o 57.32661 11.18122  13.79956       5.426854  -7.208870      10.55263  21.35339       6.327725  36.47484 17.39750 78.17838 14.05012 -41.70354      22.36244 
1 1 1 -18 16 3  o 93.03203 12.09632  28.51501       6.233476  43.67697       11.47288  22.16456       7.425014  108.5882 17.66620 77.47582 16.52844 31.11242       24.19264 
1 1 1 -18 16 4  o 33.09474 10.47066  0.6320870E-01  4.051186  -9.700369      9.301511  2.348902       4.500472  32.41039 15.68095 33.77910 13.87971 -1.368710      20.94132 
1 1 1 -18 16 5  o 30.75141 14.05024  -1.722274      5.765824  0.000000       0.000000  -1.722274      5.765824  ?        ?        30.75141 14.05024 ?              ?        
1 1 1 -18 16 6  o 43.69685 19.61898  2.805644       10.66594  2.805644       10.66594  0.000000       0.000000  43.69685 19.61898 ?        ?        ?              ?        
1 1 1 -18 16 7  o 55.56085 13.29179  12.19100       4.802774  12.93862       10.36967  11.98682       5.419044  54.71997 21.55455 56.40173 15.55916 -1.681759      26.58357 
1 1 1 -18 16 8  o 76.70128 12.81611  17.35247       5.071584  40.28370       11.32232  11.59673       5.672471  98.70538 19.86767 54.69719 16.19525 44.00819       25.63221 
1 1 1 -18 16 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -18 16 10 o 31.85048 12.94582  2.471714       3.862214  0.000000       0.000000  2.471714       3.862214  ?        ?        31.85048 12.94582 ?              ?        
1 1 1 -18 16 11 o 72.44526 13.38892  16.06264       4.908920  39.71572       11.70911  11.01883       5.407039  92.52669 21.55944 52.36383 15.88215 40.16286       26.77783 
1 1 1 -18 17 1  o 27.36780 12.51997  -1.263199      4.596951  0.000000       0.000000  -1.263199      4.596951  ?        ?        27.36780 12.51997 ?              ?        
1 1 1 -18 17 2  o 95.50246 12.87942  37.08181       6.625693  38.39569       11.80618  36.47775       8.005173  90.11584 22.07936 100.8891 13.26723 -10.77324      25.75884 
1 1 1 -18 17 3  f 37.41340 10.36110  3.960694       4.092484  -12.36293      9.308194  7.872257       4.556510  29.59361 14.60063 45.23318 14.70481 -15.63958      20.72221 
1 1 1 -18 17 4  o 50.85052 13.29851  9.470676       5.134672  18.85190       9.282239  5.334308       6.163574  61.76267 21.01129 39.93838 16.30726 21.82429       26.59701 
1 1 1 -17 0  1  f 106.5731 15.32623  36.11660       9.181949  36.11660       9.181949  0.000000       0.000000  106.5731 15.32623 106.5731 15.32623 -0.000000      0.000000 
1 1 1 -17 0  2  o 292.4032 35.80115  271.6324       60.09558  271.6324       60.09558  0.000000       0.000000  292.4032 35.80115 292.4032 35.80115 -0.000000      0.000000 
1 1 1 -17 0  3  o 254.9532 31.11780  205.6571       45.55914  205.6571       45.55914  0.000000       0.000000  254.9532 31.11780 254.9532 31.11780 -0.000000      0.000000 
1 1 1 -17 0  4  o 455.5052 57.80830  681.1993       150.5703  681.1993       150.5703  0.000000       0.000000  455.5052 57.80830 455.5052 57.80830 -0.000000      0.000000 
1 1 1 -17 0  5  o 46.51191 17.50260  8.759151       4.553680  8.759151       4.553680  0.000000       0.000000  46.51191 17.50260 46.51191 17.50260 -0.000000      0.000000 
1 1 1 -17 0  6  o 155.4625 21.19232  76.74635       18.66766  0.000000       0.000000  76.74635       18.66766  155.4625 21.19232 155.4625 21.19232 -0.000000      0.000000 
1 1 1 -17 0  7  o 290.5175 35.81674  269.7344       59.69200  0.000000       0.000000  269.7344       59.69200  290.5175 35.81674 290.5175 35.81674 -0.000000      0.000000 
1 1 1 -17 0  8  o 79.82296 22.71047  23.29846       9.393754  0.000000       0.000000  23.29846       9.393754  79.82296 22.71047 79.82296 22.71047 -0.000000      0.000000 
1 1 1 -17 0  9  o 19.03713 13.55356  -9.541950      6.733773  0.000000       0.000000  -9.541950      6.733773  19.03713 13.55356 19.03713 13.55356 -0.000000      0.000000 
1 1 1 -17 0  10 o 296.5590 37.03680  284.0503       62.91880  0.000000       0.000000  284.0503       62.91880  296.5590 37.03680 296.5590 37.03680 -0.000000      0.000000 
1 1 1 -17 0  11 o 227.3261 28.21041  164.9325       36.76366  0.000000       0.000000  164.9325       36.76366  227.3261 28.21041 227.3261 28.21041 -0.000000      0.000000 
1 1 1 -17 0  12 f 124.7337 17.50632  49.62533       12.32137  0.000000       0.000000  49.62533       12.32137  124.7337 17.50632 124.7337 17.50632 -0.000000      0.000000 
1 1 1 -17 0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 0  14 o 24.63916 16.72104  -3.827233      7.402737  0.000000       0.000000  -3.827233      7.402737  24.63916 16.72104 24.63916 16.72104 -0.000000      0.000000 
1 1 1 -17 0  15 o 168.0168 21.32674  90.17106       20.48919  0.000000       0.000000  90.17106       20.48919  168.0168 21.32674 168.0168 21.32674 -0.000000      0.000000 
1 1 1 -17 0  16 o 206.5197 26.12293  138.1477       30.85995  0.000000       0.000000  138.1477       30.85995  206.5197 26.12293 206.5197 26.12293 -0.000000      0.000000 
1 1 1 -17 0  17 f 159.9428 21.16894  82.48836       19.26050  0.000000       0.000000  82.48836       19.26050  159.9428 21.16894 159.9428 21.16894 -0.000000      0.000000 
1 1 1 -17 0  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 0  19 o 23.84555 15.59023  -0.5428689     5.482262  0.000000       0.000000  -0.5428689     5.482262  23.84555 15.59023 23.84555 15.59023 -0.000000      0.000000 
1 1 1 -17 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 0  26 o 30.51937 15.81599  4.263080       3.730045  0.000000       0.000000  4.263080       3.730045  30.51937 15.81599 30.51937 15.81599 -0.000000      0.000000 
1 1 1 -17 0  27 o 87.52534 8.565037  23.90180       4.384864  0.000000       0.000000  23.90180       4.384864  87.52534 8.565037 87.52534 8.565037 -0.000000      0.000000 
1 1 1 -17 0  28 o 24.08493 14.19029  2.221143       3.483998  0.000000       0.000000  2.221143       3.483998  24.08493 14.19029 24.08493 14.19029 -0.000000      0.000000 
1 1 1 -17 0  29 o 81.40417 8.898342  21.01560       4.200560  0.000000       0.000000  21.01560       4.200560  81.40417 8.898342 81.40417 8.898342 -0.000000      0.000000 
1 1 1 -17 0  30 o 233.3658 12.38882  175.0751       17.17942  0.000000       0.000000  175.0751       17.17942  233.3658 12.38882 233.3658 12.38882 -0.000000      0.000000 
1 1 1 -17 0  31 f 20.99860 13.24985  1.105406       3.536299  0.000000       0.000000  1.105406       3.536299  20.99860 13.24985 20.99860 13.24985 -0.000000      0.000000 
1 1 1 -17 1  1  o 251.6862 18.31963  189.3069       26.30544  180.3143       32.31000  206.9871       45.30395  243.6995 22.16848 259.6729 29.17179 -15.97342      36.63926 
1 1 1 -17 1  2  o 401.9371 40.13001  543.4170       90.99976  403.5940       128.5593  683.8234       128.8273  341.2409 65.37370 462.6333 46.56125 -121.3924      80.26002 
1 1 1 -17 1  3  o 207.5323 20.20844  137.7179       22.94874  84.67314       32.01768  193.7590       32.90955  162.4489 34.04454 252.6156 21.78289 -90.16669      40.41689 
1 1 1 -17 1  4  o 545.6962 70.47446  1040.291       230.0007  0.000000       0.000000  1040.291       230.0007  ?        ?        545.6962 70.47446 ?              ?        
1 1 1 -17 1  5  o 346.1647 31.53451  371.0871       65.28527  0.000000       0.000000  371.0871       65.28527  ?        ?        346.1647 31.53451 ?              ?        
1 1 1 -17 1  6  o 259.9056 22.21881  205.8086       34.53685  0.000000       0.000000  205.8086       34.53685  ?        ?        259.9056 22.21881 ?              ?        
1 1 1 -17 1  7  o 333.5364 32.52436  347.2343       64.87813  0.000000       0.000000  347.2343       64.87813  ?        ?        333.5364 32.52436 ?              ?        
1 1 1 -17 1  8  o 325.5035 26.91940  327.2453       52.40436  0.000000       0.000000  327.2453       52.40436  ?        ?        325.5035 26.91940 ?              ?        
1 1 1 -17 1  9  o 238.7815 27.96315  177.1342       39.93311  0.000000       0.000000  177.1342       39.93311  ?        ?        238.7815 27.96315 ?              ?        
1 1 1 -17 1  10 f 195.8009 18.21350  120.7094       20.91953  142.2685       29.00763  97.34527       30.19759  215.1212 22.54668 176.4807 28.61073 38.64056       36.42701 
1 1 1 -17 1  11 o 249.6057 21.06134  196.5694       31.40474  205.2160       44.19162  187.7474       44.63776  255.5244 28.91754 243.6869 30.62837 11.83745       42.12269 
1 1 1 -17 1  12 o 124.8071 17.14709  47.51609       12.79899  0.000000       0.000000  47.51609       12.79899  ?        ?        124.8071 17.14709 ?              ?        
1 1 1 -17 1  13 o 56.35323 18.44450  9.419699       7.164300  0.000000       0.000000  9.419699       7.164300  ?        ?        56.35323 18.44450 ?              ?        
1 1 1 -17 1  14 o 104.4881 15.19369  33.31130       9.494594  0.000000       0.000000  33.31130       9.494594  ?        ?        104.4881 15.19369 ?              ?        
1 1 1 -17 1  15 o 120.6723 15.40854  44.59593       11.12027  0.000000       0.000000  44.59593       11.12027  ?        ?        120.6723 15.40854 ?              ?        
1 1 1 -17 1  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 1  17 o 146.4825 17.58351  66.83639       15.40414  0.000000       0.000000  66.83639       15.40414  ?        ?        146.4825 17.58351 ?              ?        
1 1 1 -17 1  18 o 170.8430 20.77367  93.02328       21.22544  0.000000       0.000000  93.02328       21.22544  ?        ?        170.8430 20.77367 ?              ?        
1 1 1 -17 1  19 o 288.1950 29.58557  322.5593       50.83022  299.4550       71.85833  345.6976       71.91129  274.8119 43.72153 301.5782 39.87043 -26.76630      59.17113 
1 1 1 -17 1  20 o 143.5499 12.61956  65.35416       10.83367  65.53527       15.26790  65.17050       15.37492  143.7927 17.75400 143.3071 17.93902 0.4856110      25.23912 
1 1 1 -17 1  21 o 43.89816 16.49497  4.803574       5.873852  0.000000       0.000000  4.803574       5.873852  ?        ?        43.89816 16.49497 ?              ?        
1 1 1 -17 1  22 o 110.3605 10.59245  38.14672       6.963685  33.77975       9.521590  43.16875       10.21076  103.4499 15.38980 117.2712 14.55864 -13.82121      21.18490 
1 1 1 -17 1  23 o 41.92793 10.80647  4.766762       3.517953  4.910213       4.968968  4.622597       4.981329  42.24614 15.29227 41.60971 15.27303 0.6364326      21.61294 
1 1 1 -17 1  24 o 152.9218 19.61804  77.52227       17.94201  0.000000       0.000000  77.52227       17.94201  ?        ?        152.9218 19.61804 ?              ?        
1 1 1 -17 1  25 o 53.85209 17.40727  9.453013       6.390869  0.000000       0.000000  9.453013       6.390869  ?        ?        53.85209 17.40727 ?              ?        
1 1 1 -17 1  26 o 129.9955 9.692532  52.23843       7.535496  52.23843       7.535496  0.000000       0.000000  129.9955 9.692532 ?        ?        ?              ?        
1 1 1 -17 1  27 f 69.98820 11.11457  15.16001       3.974629  13.72057       4.521367  20.05546       8.338154  64.84561 12.10367 75.13079 18.64500 -10.28518      22.22914 
1 1 1 -17 1  28 o 112.4565 10.25860  40.38401       6.164685  38.32846       7.197408  46.04497       11.94422  109.7403 10.96639 115.1726 17.34053 -5.432365      20.51720 
1 1 1 -17 1  29 o 88.04436 7.647526  25.01738       3.997926  25.25499       6.025338  24.83049       5.343682  88.02483 11.44537 88.06388 10.14604 -0.3905487E-01 15.29505 
1 1 1 -17 1  30 o 100.6410 7.179979  33.03956       4.317908  31.24203       6.017681  34.94720       6.199256  97.70039 10.29880 103.5816 10.00716 -5.881203      14.35996 
1 1 1 -17 1  31 o 26.52349 8.009259  0.8134252      2.243488  -0.1815259E-03 3.532873  1.363251       2.904245  26.10744 11.53101 26.93955 11.11884 -0.8321152     16.01852 
1 1 1 -17 2  1  o 302.8549 21.02369  278.7498       36.11581  271.1370       44.28049  293.8773       62.41978  298.0669 24.84005 307.6429 33.92572 -9.575989      42.04738 
1 1 1 -17 2  2  o 421.8741 30.46195  521.0741       73.30846  423.9868       88.81447  728.6256       129.8571  366.5244 40.51675 477.2239 45.49851 -110.6995      60.92390 
1 1 1 -17 2  3  o 635.2351 59.33757  1552.967       194.1089  1286.703       336.2759  1686.016       237.7093  557.0438 104.7852 713.4265 55.71224 -156.3827      118.6751 
1 1 1 -17 2  4  o 271.2280 25.59233  263.4786       34.62522  155.3610       57.86386  323.7874       43.21648  216.2770 46.14196 326.1790 22.15374 -109.9020      51.18465 
1 1 1 -17 2  5  o 381.2327 31.10139  450.6281       70.91142  0.000000       0.000000  450.6281       70.91142  ?        ?        381.2327 31.10139 ?              ?        
1 1 1 -17 2  6  o 510.2524 40.35488  878.4265       115.3439  888.4770       199.9601  873.4146       141.2039  501.5205 66.66660 518.9843 45.49317 -17.46378      80.70975 
1 1 1 -17 2  7  o 235.2456 19.66968  170.5224       27.51727  165.6172       36.79305  176.7488       41.45298  231.7672 26.54407 238.7240 29.03443 -6.956802      39.33936 
1 1 1 -17 2  8  o 57.17422 15.76242  6.783107       3.200846  6.996084       3.234119  -3.408013      22.37178  47.28408 11.53837 67.06436 29.33737 -19.78028      31.52483 
1 1 1 -17 2  9  o 201.8615 14.19600  120.7155       15.74707  115.3145       18.68485  133.9555       29.25492  195.0633 16.01650 208.6596 23.44305 -13.59634      28.39199 
1 1 1 -17 2  10 o 162.8295 17.55201  93.81083       13.93444  106.9440       16.57943  62.21507       25.71571  187.9316 14.75107 137.7275 31.85432 50.20409       35.10401 
1 1 1 -17 2  11 o 249.7038 26.84699  229.9230       33.47382  271.4782       40.97103  146.4967       58.05172  296.2614 23.12360 203.1461 48.45970 93.11530       53.69398 
1 1 1 -17 2  12 o 293.0825 23.85723  267.3279       41.81733  267.3279       41.81733  0.000000       0.000000  293.0825 23.85723 ?        ?        ?              ?        
1 1 1 -17 2  13 o 87.33978 11.72026  26.48286       4.993644  28.97586       5.742930  18.75525       10.11100  98.05724 9.792815 76.62234 21.29692 21.43490       23.44052 
1 1 1 -17 2  14 o 155.7386 16.11423  77.81878       14.25617  97.29696       20.25813  58.70874       20.06578  177.4121 19.09280 134.0650 25.96418 43.34711       32.22846 
1 1 1 -17 2  15 o 170.6868 15.81962  92.20831       15.93202  110.0756       22.73262  74.96030       22.33518  187.8083 20.23897 153.5652 24.31926 34.24312       31.63925 
1 1 1 -17 2  16 o 250.6944 23.18306  213.2252       34.48935  240.6823       48.83243  185.8962       48.71840  268.9268 30.36182 232.4619 35.04249 36.46497       46.36611 
1 1 1 -17 2  17 o 76.16552 16.39086  18.63236       7.245074  0.000000       0.000000  18.63236       7.245074  ?        ?        76.16552 16.39086 ?              ?        
1 1 1 -17 2  18 o 117.5432 10.69699  42.89732       7.479708  37.74720       10.52578  48.15072       10.63081  110.1644 15.97595 124.9220 14.22923 -14.75759      21.39397 
1 1 1 -17 2  19 o 66.91876 10.55264  14.44627       4.136646  11.62835       5.800961  17.36175       5.900512  59.97202 15.91121 73.86552 13.86602 -13.89350      21.10528 
1 1 1 -17 2  20 o 116.3855 14.57343  42.18423       10.14395  0.000000       0.000000  42.18423       10.14395  ?        ?        116.3855 14.57343 ?              ?        
1 1 1 -17 2  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 2  22 o 104.6331 13.40866  34.14811       8.390748  0.000000       0.000000  34.14811       8.390748  ?        ?        104.6331 13.40866 ?              ?        
1 1 1 -17 2  23 o 162.6758 20.08493  87.53249       19.54068  0.000000       0.000000  87.53249       19.54068  ?        ?        162.6758 20.08493 ?              ?        
1 1 1 -17 2  24 o 165.0155 20.62205  91.35371       20.35180  0.000000       0.000000  91.35371       20.35180  ?        ?        165.0155 20.62205 ?              ?        
1 1 1 -17 2  25 o 130.1527 9.729788  52.18723       7.573606  52.18723       7.573606  0.000000       0.000000  130.1527 9.729788 ?        ?        ?              ?        
1 1 1 -17 2  26 f 100.9576 8.277359  31.25184       4.997781  0.000000       0.000000  31.25184       4.997781  ?        ?        100.9576 8.277359 ?              ?        
1 1 1 -17 2  27 o 223.5176 12.33360  159.5514       16.48724  159.5514       16.48724  0.000000       0.000000  223.5176 12.33360 ?        ?        ?              ?        
1 1 1 -17 2  28 o 125.4425 11.45504  57.78679       7.011274  62.95665       8.310333  45.01828       13.06017  141.3423 9.831049 109.5426 20.69353 31.79976       22.91008 
1 1 1 -17 2  29 o 111.8981 10.16061  42.95568       6.033726  43.07784       7.130274  42.64756       11.32359  115.6921 10.30520 108.1041 17.51441 7.587936       20.32121 
1 1 1 -17 2  30 o 117.6446 6.777575  46.18091       4.582260  38.17532       7.083266  51.94238       6.009021  107.0876 11.05982 128.2016 7.837252 -21.11404      13.55515 
1 1 1 -17 2  31 o 105.7000 7.439007  37.65041       4.687127  41.34061       6.699357  34.11211       6.560035  111.2770 10.06657 100.1230 10.95534 11.15394       14.87801 
1 1 1 -17 3  1  o 261.3716 18.31861  224.2705       26.21749  258.5938       32.92989  164.8471       43.32859  292.1466 18.84704 230.5967 31.41775 61.54984       36.63722 
1 1 1 -17 3  2  o 364.9168 23.07146  393.5401       47.91179  351.4467       58.13960  482.6242       84.57948  337.5883 28.79640 392.2452 36.05463 -54.65689      46.14292 
1 1 1 -17 3  3  o 417.2653 33.22075  576.0231       63.04228  543.3169       144.9241  583.6565       70.01357  398.7671 60.76799 435.7636 26.86489 -36.99649      66.44149 
1 1 1 -17 3  4  o 440.9540 32.05988  596.0134       67.07909  687.3039       154.2967  574.7386       74.48634  450.6678 57.24715 431.2403 28.88092 19.42758       64.11976 
1 1 1 -17 3  5  o 281.8068 19.89709  246.6652       33.05529  197.8109       46.20649  297.8754       47.30745  252.2290 30.63103 311.3845 25.40307 -59.15549      39.79417 
1 1 1 -17 3  6  o 283.9111 21.34259  251.1346       36.08005  222.6093       50.51707  280.8365       51.54834  266.8818 31.64994 300.9404 28.64098 -34.05865      42.68518 
1 1 1 -17 3  7  o 354.2734 22.56619  380.9336       45.45331  354.1248       55.41941  436.0283       79.44704  338.0383 27.41257 370.5085 35.85365 -32.47012      45.13239 
1 1 1 -17 3  8  o 398.5634 33.08308  529.8613       78.73455  498.7597       111.2957  561.0209       111.3994  385.5246 48.27028 411.6021 45.25418 -26.07758      66.16617 
1 1 1 -17 3  9  o 410.1733 34.55823  577.3240       78.67815  591.0612       96.43369  549.9739       136.0688  427.5321 37.71497 392.8145 57.91948 34.71762       69.11646 
1 1 1 -17 3  10 o 120.2163 15.34345  39.28592       6.999128  37.53545       7.403546  54.00802       21.47076  111.6080 11.09170 128.8246 28.61225 -17.21661      30.68691 
1 1 1 -17 3  11 o 273.5287 20.68319  235.5362       31.42826  233.0330       37.99219  240.9624       55.93567  274.0948 23.17647 272.9626 34.26411 1.132141       41.36638 
1 1 1 -17 3  12 o 190.5889 21.96844  112.6826       25.04050  112.6826       25.04050  0.000000       0.000000  190.5889 21.96844 ?        ?        ?              ?        
1 1 1 -17 3  13 o 88.24475 13.85104  21.64972       4.357052  21.06465       4.549125  28.14256       15.15450  83.62801 9.095568 92.86149 26.16632 -9.233482      27.70209 
1 1 1 -17 3  14 o 121.2244 14.27946  51.63732       7.873785  55.51320       8.920489  37.96783       16.75250  135.4302 11.01354 107.0185 26.34983 28.41168       28.55891 
1 1 1 -17 3  15 o 194.7046 22.02923  129.9626       24.21314  158.8377       33.48345  98.31197       35.05574  222.5315 25.15894 166.8777 36.16870 55.65379       44.05846 
1 1 1 -17 3  16 o 45.04907 13.07379  2.857598       4.834968  2.856022       5.459770  2.863325       10.40852  39.57925 15.62442 50.51889 20.96601 -10.93964      26.14758 
1 1 1 -17 3  17 o 146.2298 19.36214  67.48647       16.93306  0.000000       0.000000  67.48647       16.93306  ?        ?        146.2298 19.36214 ?              ?        
1 1 1 -17 3  18 o 101.1616 20.74260  33.75904       12.12817  0.000000       0.000000  33.75904       12.12817  ?        ?        101.1616 20.74260 ?              ?        
1 1 1 -17 3  19 o 131.1860 17.87203  54.47509       14.02193  0.000000       0.000000  54.47509       14.02193  ?        ?        131.1860 17.87203 ?              ?        
1 1 1 -17 3  20 o 100.8887 16.23905  32.07022       9.798265  0.000000       0.000000  32.07022       9.798265  ?        ?        100.8887 16.23905 ?              ?        
1 1 1 -17 3  21 o 102.4040 14.94876  32.93677       9.155217  0.000000       0.000000  32.93677       9.155217  ?        ?        102.4040 14.94876 ?              ?        
1 1 1 -17 3  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 3  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 3  24 o 90.93834 13.20858  26.00563       7.183719  0.000000       0.000000  26.00563       7.183719  ?        ?        90.93834 13.20858 ?              ?        
1 1 1 -17 3  25 o 148.2695 10.45155  68.13074       9.267845  68.13074       9.267845  0.000000       0.000000  148.2695 10.45155 ?        ?        ?              ?        
1 1 1 -17 3  26 o 81.65350 6.731980  20.59458       3.173188  20.82737       5.221619  20.45826       3.995626  81.65376 10.69258 81.65324 8.182107 0.5187988E-03  13.46396 
1 1 1 -17 3  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 3  28 o 97.39109 8.259671  29.51666       4.810922  0.000000       0.000000  29.51666       4.810922  ?        ?        97.39109 8.259671 ?              ?        
1 1 1 -17 3  29 o 32.64159 12.75392  2.710433       3.605452  0.000000       0.000000  2.710433       3.605452  ?        ?        32.64159 12.75392 ?              ?        
1 1 1 -17 3  30 o 29.81915 11.82568  2.187027       3.141017  0.000000       0.000000  2.187027       3.141017  ?        ?        29.81915 11.82568 ?              ?        
1 1 1 -17 4  1  o 255.2270 17.39969  198.1041       25.39392  193.9214       31.46121  205.9232       43.01531  252.3091 20.84953 258.1450 27.86205 -5.835938      34.79938 
1 1 1 -17 4  2  o 314.5041 25.44837  312.2093       47.11135  245.5926       64.86443  386.5859       68.53828  277.4988 39.08401 351.5093 32.60244 -74.01047      50.89674 
1 1 1 -17 4  3  f 203.1072 19.46292  125.4404       23.64175  125.4404       23.64175  0.000000       0.000000  203.1072 19.46292 ?        ?        ?              ?        
1 1 1 -17 4  4  o 381.7598 25.35455  473.5020       48.50141  437.5614       98.37600  485.0433       55.74763  365.7954 44.96810 397.7241 23.43679 -31.92865      50.70911 
1 1 1 -17 4  5  o 481.3558 33.94502  772.4526       79.96674  759.3788       168.4458  776.2563       90.85788  464.2902 60.66307 498.4214 30.48033 -34.13116      67.89005 
1 1 1 -17 4  6  o 102.1626 12.92748  31.52413       6.935458  30.52054       8.139896  34.18272       13.24854  100.5569 13.53508 103.7684 22.02908 -3.211540      25.85496 
1 1 1 -17 4  7  o 34.84743 10.73247  1.155416       3.094529  2.655736       3.205409  -19.41216      11.86815  33.31798 12.24830 36.37690 17.62732 -3.058918      21.46493 
1 1 1 -17 4  8  o 131.3322 10.18016  52.01189       7.552728  51.61179       9.256016  52.80904       13.06521  130.8371 11.82897 131.8274 16.57160 -0.9902954     20.36031 
1 1 1 -17 4  9  o 237.0652 18.55569  164.2381       24.86370  211.0144       44.82827  143.4548       29.88110  258.7824 28.96482 215.3479 23.20115 43.43454       37.11138 
1 1 1 -17 4  10 o 379.0694 31.71163  459.9559       71.89251  459.9559       71.89251  0.000000       0.000000  379.0694 31.71163 ?        ?        ?              ?        
1 1 1 -17 4  11 o 78.30135 14.09671  22.61920       4.677932  23.91591       4.894386  8.924079       15.90597  89.14008 9.180766 67.46262 26.65675 21.67747       28.19341 
1 1 1 -17 4  12 o 228.8783 16.89884  163.7672       21.37254  162.7567       25.73956  166.0109       38.35290  229.8302 18.72612 227.9264 28.13567 1.903854       33.79769 
1 1 1 -17 4  13 o 302.3125 21.92982  295.3388       37.31551  288.0089       45.55903  310.2787       65.04245  301.0387 25.30497 303.5863 35.82354 -2.547546      43.85963 
1 1 1 -17 4  14 o 94.51272 27.57978  29.73120       16.55603  0.000000       0.000000  29.73120       16.55603  ?        ?        94.51272 27.57978 ?              ?        
1 1 1 -17 4  15 o 193.9956 22.84593  119.9698       26.50618  119.9698       26.50618  0.000000       0.000000  193.9956 22.84593 ?        ?        ?              ?        
1 1 1 -17 4  16 o 256.4029 33.45228  227.9449       51.29736  0.000000       0.000000  227.9449       51.29736  ?        ?        256.4029 33.45228 ?              ?        
1 1 1 -17 4  17 o 120.7050 25.27933  49.35781       17.66414  0.000000       0.000000  49.35781       17.66414  ?        ?        120.7050 25.27933 ?              ?        
1 1 1 -17 4  18 o 129.9891 24.38540  57.09117       18.26121  0.000000       0.000000  57.09117       18.26121  ?        ?        129.9891 24.38540 ?              ?        
1 1 1 -17 4  19 o 161.7919 24.67573  87.55907       23.87664  0.000000       0.000000  87.55907       23.87664  ?        ?        161.7919 24.67573 ?              ?        
1 1 1 -17 4  20 o 84.61289 25.29862  25.03250       13.79173  0.000000       0.000000  25.03250       13.79173  ?        ?        84.61289 25.29862 ?              ?        
1 1 1 -17 4  21 o 73.80088 25.20652  18.41816       13.35949  0.000000       0.000000  18.41816       13.35949  ?        ?        73.80088 25.20652 ?              ?        
1 1 1 -17 4  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 4  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 4  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 4  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 4  26 o 97.89085 8.872421  29.60767       5.194342  0.000000       0.000000  29.60767       5.194342  ?        ?        97.89085 8.872421 ?              ?        
1 1 1 -17 4  27 o 31.35686 8.537272  2.323104       2.132100  2.398783       3.854146  2.289731       2.559388  33.18381 13.11866 29.52992 10.92890 3.653894       17.07454 
1 1 1 -17 4  28 o 36.17367 17.02415  -5.555296      9.473853  0.000000       0.000000  -5.555296      9.473853  ?        ?        36.17367 17.02415 ?              ?        
1 1 1 -17 4  29 o 35.95357 9.528945  3.831001       2.645371  4.309880       4.627834  3.598583       3.224028  37.81728 14.53921 34.08986 12.32131 3.727413       19.05789 
1 1 1 -17 4  30 o 113.1989 6.740713  40.80016       4.471459  48.37906       7.260520  36.16914       5.675478  120.8683 10.04405 105.5294 8.992548 15.33897       13.48143 
1 1 1 -17 5  1  o 118.7383 11.51006  42.79601       8.157582  45.54576       11.48538  39.99669       11.58844  122.6525 15.65751 114.8241 16.87507 7.828415       23.02011 
1 1 1 -17 5  2  o 255.3873 23.83661  200.7258       36.40744  200.7258       36.40744  0.000000       0.000000  255.3873 23.83661 ?        ?        ?              ?        
1 1 1 -17 5  3  o 310.7650 21.61890  295.8850       40.18018  295.8850       40.18018  0.000000       0.000000  310.7650 21.61890 ?        ?        ?              ?        
1 1 1 -17 5  4  o 308.6738 18.95138  320.7716       29.89470  244.0113       55.82778  351.6302       35.39730  277.2270 33.67196 340.1205 17.40167 -62.89349      37.90276 
1 1 1 -17 5  5  o 429.8868 29.58604  625.1427       61.82496  569.3685       128.8726  641.8164       70.46284  405.0635 53.19747 454.7101 25.91071 -49.64655      59.17209 
1 1 1 -17 5  6  o 260.6043 17.19681  218.6838       23.75707  190.6955       43.85520  230.3085       28.26333  246.0974 29.79668 275.1112 17.17785 -29.01384      34.39361 
1 1 1 -17 5  7  o 156.3532 10.87822  73.51987       10.11816  64.29105       13.64033  84.81053       15.08731  145.4991 15.67539 167.2073 15.08725 -21.70825      21.75644 
1 1 1 -17 5  8  o 151.8125 11.96118  69.59930       10.74715  74.72128       16.65242  65.94301       14.06952  156.3982 17.80325 147.2269 15.97886 9.171356       23.92237 
1 1 1 -17 5  9  o 169.2392 9.712016  85.63766       9.761242  74.78907       12.97494  99.78456       14.81662  157.0473 13.81429 181.4312 13.65498 -24.38394      19.42403 
1 1 1 -17 5  10 o 60.17179 19.77323  10.78248       8.230663  10.78248       8.230663  0.000000       0.000000  60.17179 19.77323 ?        ?        ?              ?        
1 1 1 -17 5  11 f 70.24758 10.66533  17.92315       3.732242  20.04478       4.219746  10.29961       7.998887  81.60105 8.646577 58.89411 19.49957 22.70694       21.33065 
1 1 1 -17 5  12 o 209.6631 24.70828  139.4888       30.98211  139.4888       30.98211  0.000000       0.000000  209.6631 24.70828 ?        ?        ?              ?        
1 1 1 -17 5  13 o 47.31277 15.44665  6.658655       5.025856  6.658655       5.025856  0.000000       0.000000  47.31277 15.44665 ?        ?        ?              ?        
1 1 1 -17 5  14 o 127.6965 10.32416  49.88224       7.847280  43.52596       10.77155  57.07129       11.45545  118.9337 15.14354 136.4594 14.03661 -17.52579      20.64832 
1 1 1 -17 5  15 o 90.03217 19.64926  26.43952       10.28298  0.000000       0.000000  26.43952       10.28298  ?        ?        90.03217 19.64926 ?              ?        
1 1 1 -17 5  16 o 89.40961 11.88892  26.05758       5.562583  26.94188       6.580795  23.84460       10.41036  93.91374 11.71664 84.90548 20.69072 9.008263       23.77783 
1 1 1 -17 5  17 o 352.8554 25.55850  414.3616       53.93597  0.000000       0.000000  414.3616       53.93597  ?        ?        352.8554 25.55850 ?              ?        
1 1 1 -17 5  18 o 96.44755 21.95235  31.37420       12.37803  0.000000       0.000000  31.37420       12.37803  ?        ?        96.44755 21.95235 ?              ?        
1 1 1 -17 5  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 5  20 o 215.7849 28.25729  164.8795       36.46682  0.000000       0.000000  164.8795       36.46682  ?        ?        215.7849 28.25729 ?              ?        
1 1 1 -17 5  21 o 260.0229 40.26613  284.8727       62.61781  0.000000       0.000000  284.8727       62.61781  ?        ?        260.0229 40.26613 ?              ?        
1 1 1 -17 5  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 5  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 5  24 o 157.5306 10.44364  76.91665       9.839275  76.91665       9.839275  0.000000       0.000000  157.5306 10.44364 ?        ?        ?              ?        
1 1 1 -17 5  25 o 176.3750 10.95975  97.38017       11.56069  97.38017       11.56069  0.000000       0.000000  176.3750 10.95975 ?        ?        ?              ?        
1 1 1 -17 5  26 o 125.3918 10.50178  49.45620       7.875503  49.45620       7.875503  0.000000       0.000000  125.3918 10.50178 ?        ?        ?              ?        
1 1 1 -17 5  27 o 70.31165 8.524164  15.38073       3.236346  18.62565       5.987109  14.04115       3.846792  73.88857 14.06231 66.73471 9.638305 7.153862       17.04833 
1 1 1 -17 5  28 o 26.36652 11.66917  -0.4399866     3.636078  -0.4399866     3.636078  0.000000       0.000000  26.36652 11.66917 ?        ?        ?              ?        
1 1 1 -17 5  29 o 94.51604 11.48772  30.07212       6.493601  30.07212       6.493601  0.000000       0.000000  94.51604 11.48772 ?        ?        ?              ?        
1 1 1 -17 5  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 6  1  o 149.4640 11.06529  63.07782       9.134809  80.35671       17.26207  56.35706       10.76574  162.3681 17.77648 136.5599 13.18180 25.80826       22.13059 
1 1 1 -17 6  2  o 272.3689 12.98148  210.0845       19.74051  273.3016       36.61899  184.1874       23.43768  298.4699 20.51443 246.2678 15.91332 52.20207       25.96296 
1 1 1 -17 6  3  o 185.5352 13.90545  104.1893       15.42971  104.1893       15.42971  0.000000       0.000000  185.5352 13.90545 ?        ?        ?              ?        
1 1 1 -17 6  4  o 237.5043 27.64069  177.0504       39.26148  177.0504       39.26148  0.000000       0.000000  237.5043 27.64069 ?        ?        ?              ?        
1 1 1 -17 6  5  o 357.2755 24.45925  420.9182       43.67203  394.0721       88.81294  429.4798       50.15465  341.8925 43.43506 372.6586 22.50369 -30.76611      48.91851 
1 1 1 -17 6  6  o 88.77049 12.49190  21.99534       5.786994  18.63146       6.684030  32.06546       11.56473  77.04337 15.04606 100.4976 19.94509 -23.45425      24.98381 
1 1 1 -17 6  7  o 224.4214 15.44058  158.1417       19.04972  150.2303       33.95552  161.7754       23.01241  218.6583 25.96558 230.1844 16.71629 -11.52615      30.88116 
1 1 1 -17 6  8  o 152.9745 16.22575  71.46832       14.84466  71.46832       14.84466  0.000000       0.000000  152.9745 16.22575 ?        ?        ?              ?        
1 1 1 -17 6  9  o 140.1313 9.947596  59.78205       8.329420  57.19222       11.81767  62.33876       11.74186  137.0530 14.41773 143.2095 13.70940 -6.156540      19.89519 
1 1 1 -17 6  10 o 187.6681 15.63581  107.7963       17.54919  0.000000       0.000000  107.7963       17.54919  ?        ?        187.6681 15.63581 ?              ?        
1 1 1 -17 6  11 o 264.4403 18.69260  216.8783       29.56268  0.000000       0.000000  216.8783       29.56268  ?        ?        264.4403 18.69260 ?              ?        
1 1 1 -17 6  12 o 114.0539 10.56490  39.67600       7.171955  45.54016       10.56773  34.66878       9.765107  121.9048 14.49487 106.2030 15.37425 15.70175       21.12981 
1 1 1 -17 6  13 o 37.05542 10.44969  2.202741       3.541706  3.956614       4.381451  -1.103823      6.015995  39.39441 14.34448 34.71643 15.19934 4.677986       20.89938 
1 1 1 -17 6  14 o 160.4525 12.16786  80.05660       11.39205  81.33794       18.25678  79.23958       14.57842  160.7842 18.98604 160.1207 15.22358 0.6634827      24.33572 
1 1 1 -17 6  15 o 37.59092 14.18148  3.276897       4.350777  3.276897       4.350777  0.000000       0.000000  37.59092 14.18148 ?        ?        ?              ?        
1 1 1 -17 6  16 o 197.5977 13.51057  129.1973       14.79720  108.1393       24.86749  140.7406       18.41148  182.0843 22.83564 213.1111 14.44562 -31.02684      27.02114 
1 1 1 -17 6  17 o 160.6657 19.02759  82.51710       18.28324  82.51710       18.28324  0.000000       0.000000  160.6657 19.02759 ?        ?        ?              ?        
1 1 1 -17 6  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 6  19 o 64.16052 17.60449  13.61691       6.959234  0.000000       0.000000  13.61691       6.959234  ?        ?        64.16052 17.60449 ?              ?        
1 1 1 -17 6  20 o 70.23551 17.36557  16.43467       7.253297  0.000000       0.000000  16.43467       7.253297  ?        ?        70.23551 17.36557 ?              ?        
1 1 1 -17 6  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 6  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 6  23 o 184.6230 11.24386  115.7248       11.00658  124.4375       13.23825  96.21712       19.80880  200.0654 11.06400 169.1807 19.57767 30.88475       22.48771 
1 1 1 -17 6  24 f 89.64251 11.05291  25.12140       5.925663  25.12140       5.925663  0.000000       0.000000  89.64251 11.05291 ?        ?        ?              ?        
1 1 1 -17 6  25 o 41.80552 14.41953  5.416818       4.375216  5.416818       4.375216  0.000000       0.000000  41.80552 14.41953 ?        ?        ?              ?        
1 1 1 -17 6  26 o 145.8998 7.201600  66.57721       6.245990  73.19432       9.491823  61.52362       8.294985  152.0358 10.43896 139.7639 9.923717 12.27196       14.40320 
1 1 1 -17 6  27 o 55.90337 8.701477  10.09506       2.744910  12.94448       4.631923  8.552756       3.407745  61.44373 13.01000 50.36302 11.55866 11.08071       17.40295 
1 1 1 -17 6  28 o 31.35705 12.98522  1.854208       3.980124  1.854208       3.980124  0.000000       0.000000  31.35705 12.98522 ?        ?        ?              ?        
1 1 1 -17 6  29 o 37.93553 8.880317  4.510776       2.258021  7.206241       3.957652  3.209867       2.749441  44.11648 13.62696 31.75459 11.39061 12.36190       17.76063 
1 1 1 -17 7  1  o 115.1711 10.24051  41.66888       6.792675  47.69560       8.948141  33.47301       10.43493  125.6266 11.90981 104.7155 16.66219 20.91105       20.48102 
1 1 1 -17 7  2  o 167.5593 9.879472  85.33389       9.850548  83.73784       14.60312  86.66649       13.34350  165.9869 14.71043 169.1317 13.19163 -3.144836      19.75894 
1 1 1 -17 7  3  f 239.6642 11.19549  174.4236       15.89090  179.7595       24.37420  170.4790       20.95714  242.5529 16.80264 236.7755 14.79956 5.777359       22.39097 
1 1 1 -17 7  4  o 294.9228 16.66353  265.8516       29.39149  265.8516       29.39149  0.000000       0.000000  294.9228 16.66353 ?        ?        ?              ?        
1 1 1 -17 7  5  o 127.5605 15.64874  49.64659       11.93828  49.64659       11.93828  0.000000       0.000000  127.5605 15.64874 ?        ?        ?              ?        
1 1 1 -17 7  6  o 186.2365 12.48132  108.1905       12.18953  102.9185       23.49613  110.1320       14.25839  181.8576 21.60322 190.6155 12.50737 -8.757843      24.96264 
1 1 1 -17 7  7  o 130.1088 17.24179  52.01786       13.41638  52.01786       13.41638  0.000000       0.000000  130.1088 17.24179 ?        ?        ?              ?        
1 1 1 -17 7  8  o 113.9639 14.53906  39.65580       9.909461  0.000000       0.000000  39.65580       9.909461  ?        ?        113.9639 14.53906 ?              ?        
1 1 1 -17 7  9  f 221.4750 16.83669  140.6013       16.25616  179.3948       42.73812  134.0393       17.57735  233.4397 30.61219 209.5103 14.02820 23.92943       33.67338 
1 1 1 -17 7  10 o 189.9907 12.38641  109.8814       14.07421  0.000000       0.000000  109.8814       14.07421  ?        ?        189.9907 12.38641 ?              ?        
1 1 1 -17 7  11 o 157.2762 12.16727  75.37057       11.44464  0.000000       0.000000  75.37057       11.44464  ?        ?        157.2762 12.16727 ?              ?        
1 1 1 -17 7  12 o 202.0688 13.78139  128.2155       13.66091  129.0242       29.23533  127.9896       15.45155  199.5194 24.50059 204.6182 12.62646 -5.098801      27.56277 
1 1 1 -17 7  13 o 98.93607 15.00658  30.27331       8.879379  30.27331       8.879379  0.000000       0.000000  98.93607 15.00658 ?        ?        ?              ?        
1 1 1 -17 7  14 o 102.2156 13.13771  32.13344       8.031251  32.13344       8.031251  0.000000       0.000000  102.2156 13.13771 ?        ?        ?              ?        
1 1 1 -17 7  15 o 175.2440 12.11918  95.33996       11.21559  99.54126       21.82339  93.83205       13.07430  175.7838 20.75856 174.7043 12.51320 1.079422       24.23836 
1 1 1 -17 7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 7  17 o 137.0574 10.61199  55.93905       8.256577  68.34985       14.64357  50.15456       9.997231  146.9171 16.66588 127.1978 13.14177 19.71931       21.22399 
1 1 1 -17 7  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 7  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 7  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 7  21 o 55.79510 14.41269  10.23060       4.843319  0.000000       0.000000  10.23060       4.843319  ?        ?        55.79510 14.41269 ?              ?        
1 1 1 -17 7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 7  23 o 46.32206 14.64808  6.932702       4.544437  6.932702       4.544437  0.000000       0.000000  46.32206 14.64808 ?        ?        ?              ?        
1 1 1 -17 7  24 o 66.23175 10.04983  14.77326       3.865271  16.57081       5.399484  12.88387       5.535697  70.90803 13.21872 61.55548 15.14139 9.352547       20.09966 
1 1 1 -17 7  25 o 99.32441 11.09763  31.38781       6.592231  31.38781       6.592231  0.000000       0.000000  99.32441 11.09763 ?        ?        ?              ?        
1 1 1 -17 7  26 o 59.20266 14.64842  12.33693       5.158222  12.33693       5.158222  0.000000       0.000000  59.20266 14.64842 ?        ?        ?              ?        
1 1 1 -17 7  27 o 79.37537 6.999922  15.36730       2.816224  34.61912       6.065097  10.07559       3.179800  103.5946 9.789356 55.15611 10.00820 48.43853       13.99984 
1 1 1 -17 7  28 o 25.59297 11.43400  -0.4872359     3.575416  -0.4872359     3.575416  0.000000       0.000000  25.59297 11.43400 ?        ?        ?              ?        
1 1 1 -17 8  1  o 121.6413 12.72370  44.93035       9.256371  44.93035       9.256371  0.000000       0.000000  121.6413 12.72370 ?        ?        ?              ?        
1 1 1 -17 8  2  o 70.08354 11.12284  16.75270       4.475615  19.85804       5.490623  10.60358       7.726342  80.99138 11.33539 59.17570 19.14104 21.81568       22.24569 
1 1 1 -17 8  3  o 149.6830 12.49650  68.02532       11.18684  68.02532       11.18684  0.000000       0.000000  149.6830 12.49650 ?        ?        ?              ?        
1 1 1 -17 8  4  o 75.38542 12.00875  18.96583       5.154023  21.41862       6.301806  14.01057       8.957117  83.96640 12.54912 66.80445 20.47827 17.16195       24.01749 
1 1 1 -17 8  5  f 197.6938 9.344085  119.7924       10.81213  114.9898       16.94250  123.0922       14.04358  193.9333 14.60759 201.4542 11.65615 -7.520844      18.68817 
1 1 1 -17 8  6  o 276.6505 23.80431  243.1727       39.38523  243.1727       39.38523  0.000000       0.000000  276.6505 23.80431 ?        ?        ?              ?        
1 1 1 -17 8  7  o 239.8394 15.15245  146.1183       17.03992  245.4180       43.22437  127.8466       18.54149  275.6390 26.22054 204.0398 15.19440 71.59923       30.30489 
1 1 1 -17 8  8  o 192.2390 13.20579  112.9011       15.18281  0.000000       0.000000  112.9011       15.18281  ?        ?        192.2390 13.20579 ?              ?        
1 1 1 -17 8  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 8  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 8  11 o 107.1768 20.80262  34.36437       7.188798  42.79992       34.05826  33.97103       7.354494  108.8564 39.93901 105.4972 11.65644 3.359215       41.60525 
1 1 1 -17 8  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 8  13 o 80.80796 12.72099  26.36516       5.669896  8.623234       11.78510  31.70859       6.467598  59.64337 23.12634 101.9725 10.60507 -42.32918      25.44199 
1 1 1 -17 8  14 o 156.1548 11.60680  81.00663       9.350498  67.09131       17.64346  86.44147       11.02632  144.1893 20.45995 168.1203 10.96639 -23.93105      23.21360 
1 1 1 -17 8  15 o 293.6814 15.25183  270.1511       26.78828  0.000000       0.000000  270.1511       26.78828  ?        ?        293.6814 15.25183 ?              ?        
1 1 1 -17 8  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 8  17 o 142.4356 17.27337  64.96833       14.71438  64.96833       14.71438  0.000000       0.000000  142.4356 17.27337 ?        ?        ?              ?        
1 1 1 -17 8  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 8  19 o 86.78177 10.59306  23.21448       5.497891  23.21448       5.497891  0.000000       0.000000  86.78177 10.59306 ?        ?        ?              ?        
1 1 1 -17 8  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 8  21 o 113.0739 10.86795  39.69987       7.349472  0.000000       0.000000  39.69987       7.349472  ?        ?        113.0739 10.86795 ?              ?        
1 1 1 -17 8  22 o 115.5437 7.256906  41.39404       4.997733  40.57280       6.768093  42.37880       7.411350  114.4401 9.888757 116.6473 10.62371 -2.207207      14.51381 
1 1 1 -17 8  23 o 120.5438 10.69125  45.58972       7.707612  45.58972       7.707612  0.000000       0.000000  120.5438 10.69125 ?        ?        ?              ?        
1 1 1 -17 8  24 o 171.1406 11.35303  93.41169       11.62013  93.41169       11.62013  0.000000       0.000000  171.1406 11.35303 ?        ?        ?              ?        
1 1 1 -17 8  25 o 98.23055 6.206119  21.89594       3.093802  54.63785       6.693267  12.99987       3.488875  132.1905 8.466257 64.27055 9.076682 67.91999       12.41224 
1 1 1 -17 8  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 8  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 9  1  o 304.9528 13.81474  297.8634       23.59386  269.7238       40.02462  312.8490       29.20826  291.0197 22.99633 318.8860 15.31525 -27.86630      27.62948 
1 1 1 -17 9  2  o 109.9268 14.60457  43.26747       7.553834  30.76251       15.97437  46.86901       8.572886  95.68031 26.83118 124.1734 11.54389 -28.49306      29.20914 
1 1 1 -17 9  3  o 169.3560 10.65593  84.02620       10.15314  100.7524       18.31118  76.60094       12.20038  180.3083 16.98064 158.4037 12.87840 21.90465       21.31186 
1 1 1 -17 9  4  o 119.4655 11.38040  43.49634       7.322191  45.53673       13.86283  42.70685       8.623200  120.5547 19.22744 118.3763 12.18028 2.178337       22.76079 
1 1 1 -17 9  5  o 158.8945 10.86061  76.88810       9.440344  80.35432       17.41148  75.44485       11.23509  160.4393 18.14590 157.3497 11.93890 3.089569       21.72121 
1 1 1 -17 9  6  o 165.0524 12.31316  79.02230       10.46777  96.99207       21.98484  73.75414       11.90370  174.8157 21.02794 155.2891 12.81724 19.52655       24.62632 
1 1 1 -17 9  7  o 70.63924 27.80487  11.87317       17.24373  11.87317       17.24373  0.000000       0.000000  70.63924 27.80487 ?        ?        ?              ?        
1 1 1 -17 9  8  o 135.0765 32.61637  65.39129       26.05076  65.39129       26.05076  0.000000       0.000000  135.0765 32.61637 ?        ?        ?              ?        
1 1 1 -17 9  9  o 156.6750 12.19266  75.15025       11.42468  0.000000       0.000000  75.15025       11.42468  ?        ?        156.6750 12.19266 ?              ?        
1 1 1 -17 9  10 o 114.2254 12.07923  39.97824       8.251793  0.000000       0.000000  39.97824       8.251793  ?        ?        114.2254 12.07923 ?              ?        
1 1 1 -17 9  11 o 129.1812 24.34937  44.97684       9.195393  86.74133       46.16532  43.25142       9.383416  139.9448 46.86171 118.4177 13.24945 21.52703       48.69875 
1 1 1 -17 9  12 o 73.65471 18.15968  16.12514       5.042813  -16.54949      38.09631  16.70786       5.087582  73.48959 34.44271 73.81983 11.52370 -0.3302460     36.31936 
1 1 1 -17 9  13 o 108.2683 19.65154  40.80822       7.615402  38.71719       30.41278  40.94809       7.865996  101.0307 37.61744 115.5060 11.38684 -14.47525      39.30308 
1 1 1 -17 9  14 o 113.0442 11.32833  35.26051       6.517737  50.87766       14.35072  31.20190       7.315799  125.5457 19.11286 100.5427 12.16647 25.00293       22.65667 
1 1 1 -17 9  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 9  16 o 33.60866 9.774901  1.541713       2.974724  0.9034579      5.426142  1.815963       3.556862  35.49758 14.96233 31.71974 12.58267 3.777842       19.54980 
1 1 1 -17 9  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 9  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 9  19 o 183.5972 23.81277  118.2311       26.14703  118.2311       26.14703  0.000000       0.000000  183.5972 23.81277 ?        ?        ?              ?        
1 1 1 -17 9  20 o 22.81175 10.01396  -0.5228355     2.626793  -0.5228355     2.626793  0.000000       0.000000  22.81175 10.01396 ?        ?        ?              ?        
1 1 1 -17 9  21 o 126.4765 10.62559  49.89565       8.037287  49.89565       8.037287  0.000000       0.000000  126.4765 10.62559 ?        ?        ?              ?        
1 1 1 -17 9  22 o 61.66967 8.957401  13.18255       3.095869  9.785604       5.159197  15.09401       3.870083  53.61687 15.32321 69.72247 9.281137 -16.10561      17.91480 
1 1 1 -17 9  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 9  24 o 53.55932 8.747177  9.005198       2.801879  0.000000       0.000000  9.005198       2.801879  ?        ?        53.55932 8.747177 ?              ?        
1 1 1 -17 9  25 o 81.29241 12.07638  22.10286       5.871286  22.10286       5.871286  0.000000       0.000000  81.29241 12.07638 ?        ?        ?              ?        
1 1 1 -17 9  26 o 35.40034 14.05749  3.559231       4.443849  3.559231       4.443849  0.000000       0.000000  35.40034 14.05749 ?        ?        ?              ?        
1 1 1 -17 10 1  o 212.4962 10.12097  139.9942       12.72149  133.8984       19.20810  144.7574       16.97918  207.8148 15.45473 217.1776 13.07240 -9.362747      20.24195 
1 1 1 -17 10 2  o 253.4683 11.23389  200.7590       16.75454  192.6399       25.78835  206.6893       22.03977  248.0674 17.38231 258.8691 14.23576 -10.80171      22.46779 
1 1 1 -17 10 3  o 128.3462 11.61648  50.27114       8.194577  54.13963       15.08089  48.65041       9.761374  130.7917 19.27970 125.9008 12.96392 4.890945       23.23295 
1 1 1 -17 10 4  o 37.10262 14.84767  2.268074       4.994684  0.000000       0.000000  2.268074       4.994684  ?        ?        37.10262 14.84767 ?              ?        
1 1 1 -17 10 5  o 113.0643 12.31448  40.16079       7.360332  41.78570       13.62705  39.49149       8.745810  112.7437 20.98203 113.3849 12.89729 -0.6412277     24.62896 
1 1 1 -17 10 6  o 112.9353 12.78096  44.05802       7.071845  34.25116       13.59180  47.69838       8.281022  100.8611 23.03751 125.0094 11.07630 -24.14830      25.56191 
1 1 1 -17 10 7  o 156.4003 19.99968  78.26099       18.70712  78.26099       18.70712  0.000000       0.000000  156.4003 19.99968 ?        ?        ?              ?        
1 1 1 -17 10 8  o 79.34613 27.91429  20.53482       16.43557  20.53482       16.43557  0.000000       0.000000  79.34613 27.91429 ?        ?        ?              ?        
1 1 1 -17 10 9  o 232.8855 23.95366  179.8893       33.36265  179.8893       33.36265  0.000000       0.000000  232.8855 23.95366 ?        ?        ?              ?        
1 1 1 -17 10 10 o 81.12385 12.00703  20.24644       5.825464  0.000000       0.000000  20.24644       5.825464  ?        ?        81.12385 12.00703 ?              ?        
1 1 1 -17 10 11 o 66.91840 13.21892  14.32119       5.102732  0.000000       0.000000  14.32119       5.102732  ?        ?        66.91840 13.21892 ?              ?        
1 1 1 -17 10 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 10 13 o 101.9373 11.32852  32.01227       6.906415  0.000000       0.000000  32.01227       6.906415  ?        ?        101.9373 11.32852 ?              ?        
1 1 1 -17 10 14 o 102.6536 42.35045  45.50603       42.10983  45.50603       42.10983  0.000000       0.000000  102.6536 42.35045 ?        ?        ?              ?        
1 1 1 -17 10 15 o 187.5062 16.47874  126.5143       13.18633  108.7724       30.03166  130.7518       14.67680  169.7488 30.71251 205.2635 11.95565 -35.51471      32.95749 
1 1 1 -17 10 16 o 97.09604 10.73667  29.10097       6.234727  0.000000       0.000000  29.10097       6.234727  ?        ?        97.09604 10.73667 ?              ?        
1 1 1 -17 10 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 10 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 10 19 o 156.6235 10.72635  85.39377       8.488782  66.22671       16.02909  92.86470       10.00733  139.8950 19.15845 173.3521 9.652573 -33.45709      21.45270 
1 1 1 -17 10 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 10 21 o 147.1159 11.75437  68.97469       10.34202  68.97469       10.34202  0.000000       0.000000  147.1159 11.75437 ?        ?        ?              ?        
1 1 1 -17 10 22 o 103.0147 12.38805  34.49539       7.632182  34.49539       7.632182  0.000000       0.000000  103.0147 12.38805 ?        ?        ?              ?        
1 1 1 -17 10 23 o 143.3001 11.87060  67.38635       10.17338  67.38635       10.17338  0.000000       0.000000  143.3001 11.87060 ?        ?        ?              ?        
1 1 1 -17 10 24 o 79.64806 12.78664  21.61024       6.090853  21.61024       6.090853  0.000000       0.000000  79.64806 12.78664 ?        ?        ?              ?        
1 1 1 -17 10 25 f 36.57413 14.28563  4.116590       4.522301  4.116590       4.522301  0.000000       0.000000  36.57413 14.28563 ?        ?        ?              ?        
1 1 1 -17 11 1  o 105.9330 8.288431  34.36838       5.221464  29.68155       7.223750  39.49625       7.555981  98.24785 12.29400 113.6182 11.11979 -15.37033      16.57686 
1 1 1 -17 11 2  o 147.7657 13.53032  81.86477       9.493038  45.31931       16.57397  99.70753       11.58086  114.8728 24.84735 180.6586 10.71855 -65.78580      27.06063 
1 1 1 -17 11 3  o 56.54037 13.44510  9.659707       4.844108  8.611539       10.28536  9.958475       5.491260  57.46344 21.77412 55.61731 15.77880 1.846134       26.89020 
1 1 1 -17 11 4  o 48.17017 13.18196  5.528008       5.346951  -5.967994      12.03147  8.357308       5.968769  44.42021 20.29572 51.92012 16.82676 -7.499908      26.36391 
1 1 1 -17 11 5  o 98.69325 11.75901  26.05481       6.082782  43.37979       12.69314  20.89004       6.930398  116.6895 18.18825 80.69698 14.90921 35.99255       23.51801 
1 1 1 -17 11 6  o 135.8216 11.09748  57.48500       8.280856  59.02454       15.05918  56.81771       9.914358  135.8384 18.53671 135.8049 12.20683 0.3347778E-01  22.19496 
1 1 1 -17 11 7  o 198.2468 11.88216  129.4795       12.68829  111.3604       22.62379  137.7939       15.32540  185.0558 20.44167 211.4377 12.11945 -26.38190      23.76432 
1 1 1 -17 11 8  f 119.4867 10.31334  35.50895       6.568341  71.58862       13.39315  24.08304       7.536970  151.1709 14.81385 87.80251 14.35303 63.36840       20.62667 
1 1 1 -17 11 9  o 104.8986 12.77189  32.87156       6.322616  41.26583       14.39058  30.86356       7.038329  109.7536 22.67391 100.0437 11.76342 9.709869       25.54377 
1 1 1 -17 11 10 o 67.69186 28.05196  9.980666       18.59403  9.980666       18.59403  0.000000       0.000000  67.69186 28.05196 ?        ?        ?              ?        
1 1 1 -17 11 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 11 12 o 89.91087 11.24125  24.96120       6.044678  0.000000       0.000000  24.96120       6.044678  ?        ?        89.91087 11.24125 ?              ?        
1 1 1 -17 11 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 11 14 o 192.0624 12.10665  114.8904       13.90633  0.000000       0.000000  114.8904       13.90633  ?        ?        192.0624 12.10665 ?              ?        
1 1 1 -17 11 15 o 154.8411 11.18160  74.38249       10.35468  0.000000       0.000000  74.38249       10.35468  ?        ?        154.8411 11.18160 ?              ?        
1 1 1 -17 11 16 o 64.26368 26.51679  10.65916       16.51192  10.65916       16.51192  0.000000       0.000000  64.26368 26.51679 ?        ?        ?              ?        
1 1 1 -17 11 17 o 142.3943 10.90332  63.17947       9.285339  0.000000       0.000000  63.17947       9.285339  ?        ?        142.3943 10.90332 ?              ?        
1 1 1 -17 11 18 o 115.3024 10.63594  41.53463       7.334327  0.000000       0.000000  41.53463       7.334327  ?        ?        115.3024 10.63594 ?              ?        
1 1 1 -17 11 19 o 75.92862 8.955405  18.67595       3.952308  21.48023       5.719847  16.11365       5.467503  82.27599 11.62425 69.58125 13.62622 12.69473       17.91081 
1 1 1 -17 11 20 f 123.3332 11.06300  48.42053       8.160173  48.42053       8.160173  0.000000       0.000000  123.3332 11.06300 ?        ?        ?              ?        
1 1 1 -17 11 21 o 164.1633 11.11025  86.83418       10.90803  86.83418       10.90803  0.000000       0.000000  164.1633 11.11025 ?        ?        ?              ?        
1 1 1 -17 11 22 o 86.26707 8.648981  23.52543       4.462275  23.52543       4.462275  0.000000       0.000000  86.26707 8.648981 ?        ?        ?              ?        
1 1 1 -17 11 23 o 70.25475 8.228287  13.81830       3.099709  26.76170       5.989127  9.082744       3.622639  89.57889 11.17922 50.93061 12.07658 38.64827       16.45657 
1 1 1 -17 11 24 o 90.12046 11.69870  27.92299       6.305319  27.92299       6.305319  0.000000       0.000000  90.12046 11.69870 ?        ?        ?              ?        
1 1 1 -17 12 1  o 138.9088 12.22809  59.64917       10.15862  0.000000       0.000000  59.64917       10.15862  ?        ?        138.9088 12.22809 ?              ?        
1 1 1 -17 12 2  o 207.2413 12.82678  133.2262       15.89792  0.000000       0.000000  133.2262       15.89792  ?        ?        207.2413 12.82678 ?              ?        
1 1 1 -17 12 3  f 142.2713 11.91770  66.64326       8.777868  59.54988       16.81213  69.30163       10.29209  134.5523 20.89225 149.9903 11.47345 -15.43796      23.83540 
1 1 1 -17 12 4  o 157.5896 10.28181  74.88460       9.114532  87.02142       16.33023  69.39303       10.98470  165.4378 16.50484 149.7415 12.26591 15.69629       20.56362 
1 1 1 -17 12 5  o 45.82042 12.64365  4.975148       4.419647  2.044267       9.908994  5.703007       4.938036  47.45478 20.12248 44.18606 15.31447 3.268719       25.28729 
1 1 1 -17 12 6  o 193.9854 12.37885  116.6955       14.36136  0.000000       0.000000  116.6955       14.36136  ?        ?        193.9854 12.37885 ?              ?        
1 1 1 -17 12 7  o 51.81337 12.51795  8.684830       4.482208  0.6907072      10.55934  10.44180       4.950319  47.05644 20.37423 56.57029 14.54947 -9.513847      25.03590 
1 1 1 -17 12 8  o 140.5561 11.42962  61.04969       9.607888  0.000000       0.000000  61.04969       9.607888  ?        ?        140.5561 11.42962 ?              ?        
1 1 1 -17 12 9  o 21.99318 10.47925  -4.729085      3.807889  0.000000       0.000000  -4.729085      3.807889  ?        ?        21.99318 10.47925 ?              ?        
1 1 1 -17 12 10 o 52.99912 14.05633  5.044998       4.200309  14.95501       12.34490  3.747535       4.466816  67.47569 24.14336 38.52256 14.40207 28.95313       28.11265 
1 1 1 -17 12 11 o 95.57761 12.02003  25.95229       5.624128  38.16348       12.57268  22.89752       6.288373  105.4586 20.67325 85.69663 12.26954 19.76196       24.04007 
1 1 1 -17 12 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 12 13 o 116.1234 10.83366  41.80156       7.523867  0.000000       0.000000  41.80156       7.523867  ?        ?        116.1234 10.83366 ?              ?        
1 1 1 -17 12 14 o 42.00679 14.50812  5.293807       4.429843  0.000000       0.000000  5.293807       4.429843  ?        ?        42.00679 14.50812 ?              ?        
1 1 1 -17 12 15 o 144.2171 14.94321  62.94911       8.579947  87.64680       24.06211  59.35147       9.183617  150.6338 27.73127 137.8005 11.14338 12.83330       29.88643 
1 1 1 -17 12 16 f 28.68229 12.50854  -0.3155073     4.039200  0.000000       0.000000  -0.3155073     4.039200  ?        ?        28.68229 12.50854 ?              ?        
1 1 1 -17 12 17 o 60.16494 25.35742  10.08248       15.58261  10.08248       15.58261  0.000000       0.000000  60.16494 25.35742 ?        ?        ?              ?        
1 1 1 -17 12 18 o 104.0129 11.19958  34.46848       6.966831  34.46848       6.966831  0.000000       0.000000  104.0129 11.19958 ?        ?        ?              ?        
1 1 1 -17 12 19 o 66.17255 9.355423  14.97740       3.572004  13.08816       5.484081  16.36948       4.707526  60.95902 15.11671 71.38609 11.02638 -10.42707      18.71085 
1 1 1 -17 12 20 o 111.0677 6.329884  38.00780       4.144784  30.98410       5.408943  47.99847       6.451001  98.82625 9.151532 123.3092 8.747524 -24.48300      12.65977 
1 1 1 -17 12 21 o 91.95267 11.65524  28.26777       6.409614  28.26777       6.409614  0.000000       0.000000  91.95267 11.65524 ?        ?        ?              ?        
1 1 1 -17 12 22 o 54.71037 9.233598  11.19431       2.689361  9.499907       5.661561  11.68805       3.056180  49.08010 16.41086 60.34063 8.468819 -11.26053      18.46720 
1 1 1 -17 13 1  o 36.71702 16.99247  -5.818252      8.819882  -5.818252      8.819882  0.000000       0.000000  36.71702 16.99247 ?        ?        ?              ?        
1 1 1 -17 13 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 13 3  o 142.5149 12.64345  63.36008       10.77636  0.000000       0.000000  63.36008       10.77636  ?        ?        142.5149 12.64345 ?              ?        
1 1 1 -17 13 4  o 45.33536 15.87457  6.050633       5.312347  0.000000       0.000000  6.050633       5.312347  ?        ?        45.33536 15.87457 ?              ?        
1 1 1 -17 13 5  o 65.88284 13.41333  11.39387       5.132589  23.73454       10.37042  7.390322       5.906757  82.68980 20.94631 49.07589 16.76072 33.61391       26.82666 
1 1 1 -17 13 6  o 93.04475 12.00289  27.75814       5.844829  29.91524       11.16550  26.94393       6.859784  93.14527 20.59086 92.94422 12.34075 0.2010498      24.00578 
1 1 1 -17 13 7  o 37.03371 12.06198  -5.166429      3.893695  4.966859       11.16487  -6.569521      4.154527  52.51249 21.74736 21.55494 10.44117 30.95755       24.12397 
1 1 1 -17 13 8  o 52.81655 15.66007  9.143353       5.301035  0.000000       0.000000  9.143353       5.301035  ?        ?        52.81655 15.66007 ?              ?        
1 1 1 -17 13 9  o 57.64958 14.27742  9.349619       4.707151  12.30213       12.66536  8.876435       5.070335  63.28344 24.11833 52.01572 15.28675 11.26772       28.55483 
1 1 1 -17 13 10 o 95.05553 23.06414  32.64219       12.97834  32.64219       12.97834  0.000000       0.000000  95.05553 23.06414 ?        ?        ?              ?        
1 1 1 -17 13 11 o 97.60228 13.20588  27.30348       6.330286  42.83075       14.25061  23.48637       7.065667  109.3031 22.54835 85.90141 13.75329 23.40174       26.41176 
1 1 1 -17 13 12 o 104.6613 10.83790  34.15677       6.783865  0.000000       0.000000  34.15677       6.783865  ?        ?        104.6613 10.83790 ?              ?        
1 1 1 -17 13 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 13 14 o 29.14658 12.60851  0.4509698E-03  4.036707  0.000000       0.000000  0.4509698E-03  4.036707  ?        ?        29.14658 12.60851 ?              ?        
1 1 1 -17 13 15 o 84.70721 11.28669  22.78055       5.717857  0.000000       0.000000  22.78055       5.717857  ?        ?        84.70721 11.28669 ?              ?        
1 1 1 -17 13 16 o 48.39529 23.00066  -8.098978      18.10960  -8.098978      18.10960  0.000000       0.000000  48.39529 23.00066 ?        ?        ?              ?        
1 1 1 -17 13 17 o 46.60113 9.937449  7.612809       3.265861  3.417613       5.066686  10.59474       4.271663  37.56351 14.98069 55.63874 13.06103 -18.07522      19.87490 
1 1 1 -17 13 18 o 35.38504 13.52103  3.505328       3.987073  0.000000       0.000000  3.505328       3.987073  ?        ?        35.38504 13.52103 ?              ?        
1 1 1 -17 13 19 o 59.10907 9.354998  12.42042       3.227287  11.32092       4.645720  13.44588       4.486585  56.01797 13.92653 62.20016 12.49462 -6.182198      18.71000 
1 1 1 -17 13 20 o 39.90558 9.570882  5.686887       2.685944  4.759022       4.701960  6.136319       3.272414  38.24973 14.66711 41.56144 12.29971 -3.311714      19.14176 
1 1 1 -17 13 21 o 76.54287 9.019626  19.16922       4.128950  19.16922       4.128950  0.000000       0.000000  76.54287 9.019626 ?        ?        ?              ?        
1 1 1 -17 14 1  o 97.49211 12.60595  33.33662       6.607821  26.97171       11.35385  36.59673       8.125739  87.04194 21.84503 107.9423 12.58708 -20.90035      25.21190 
1 1 1 -17 14 2  o 52.03431 13.23620  8.201068       4.949540  6.842127       9.552872  8.699742       5.786854  52.32227 20.66336 51.74634 16.54732 0.5759315      26.47240 
1 1 1 -17 14 3  f 96.23486 20.44201  32.26201       11.40212  32.26201       11.40212  0.000000       0.000000  96.23486 20.44201 ?        ?        ?              ?        
1 1 1 -17 14 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 14 5  o 29.94524 13.25560  -1.029166      4.694166  0.000000       0.000000  -1.029166      4.694166  ?        ?        29.94524 13.25560 ?              ?        
1 1 1 -17 14 6  o 36.21864 15.36329  1.009594       5.779294  0.000000       0.000000  1.009594       5.779294  ?        ?        36.21864 15.36329 ?              ?        
1 1 1 -17 14 7  o 72.33788 13.76483  18.71107       5.801394  16.58226       10.86844  19.55930       6.860512  68.14630 22.73771 76.52946 15.52026 -8.383163      27.52966 
1 1 1 -17 14 8  o 51.78245 13.77766  7.323217       4.594291  8.228667       12.03310  7.168701       4.970868  56.39814 22.87712 47.16676 15.36011 9.231373       27.55532 
1 1 1 -17 14 9  o 78.78429 24.91676  23.94070       13.14892  23.94070       13.14892  0.000000       0.000000  78.78429 24.91676 ?        ?        ?              ?        
1 1 1 -17 14 10 o 70.69861 14.35184  16.57621       5.296588  20.43874       12.81996  15.78119       5.816195  72.85567 24.69321 68.54154 14.63373 4.314125       28.70367 
1 1 1 -17 14 11 o 81.30641 13.04922  20.83442       5.254835  27.97217       11.86902  19.09421       5.860505  85.48649 22.79700 77.12634 12.70533 8.360146       26.09844 
1 1 1 -17 14 12 o 55.87431 13.56507  9.256529       4.577234  15.04769       10.43462  7.876671       5.093434  63.38219 22.24525 48.36642 15.53039 15.01577       27.13013 
1 1 1 -17 14 13 o 53.62883 22.41095  7.997375       12.01019  7.997375       12.01019  0.000000       0.000000  53.62883 22.41095 ?        ?        ?              ?        
1 1 1 -17 14 14 o 58.28566 12.62463  11.49373       4.273433  0.000000       0.000000  11.49373       4.273433  ?        ?        58.28566 12.62463 ?              ?        
1 1 1 -17 14 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 14 16 o 38.70441 10.09502  4.775581       3.106718  3.541945       4.903292  5.602975       4.015601  36.81738 14.71911 40.59143 13.81974 -3.774052      20.19003 
1 1 1 -17 14 17 o 38.76299 9.430052  5.215960       2.628039  3.782915       4.693651  5.870390       3.171849  36.52388 14.46502 41.00209 12.10234 -4.478210      18.86010 
1 1 1 -17 14 18 o 66.36534 9.665833  15.92074       3.689798  17.54195       5.578768  14.66005       4.919513  69.15720 13.96915 63.57348 13.36324 5.583717       19.33167 
1 1 1 -17 14 19 o 31.12971 8.511514  2.904186       2.153280  0.5450441      4.641804  3.551058       2.430631  29.85120 13.19932 32.40823 10.74995 -2.557030      17.02303 
1 1 1 -17 15 1  o 78.04950 13.49023  21.73530       5.855801  21.23875       10.90637  21.93642       6.941146  75.12714 22.50502 80.97185 14.88185 -5.844704      26.98047 
1 1 1 -17 15 2  o 67.83794 13.79206  14.07854       5.499161  24.22445       10.47645  10.21991       6.460788  80.96310 21.33598 54.71277 17.48311 26.25032       27.58411 
1 1 1 -17 15 3  o 49.95776 13.73092  6.787118       5.026400  7.184654       11.45799  6.692386       5.593323  53.69583 22.11467 46.21968 16.28171 7.476151       27.46184 
1 1 1 -17 15 4  o 108.0399 10.28832  35.65947       6.353227  47.34963       11.18039  30.08445       7.720930  119.5266 15.64034 96.55322 13.37078 22.97337       20.57663 
1 1 1 -17 15 5  o 31.88672 10.47396  -4.154874      4.732800  -11.69838      8.785625  -1.070795      5.617574  31.42596 15.21319 32.34748 14.40051 -0.9215145     20.94793 
1 1 1 -17 15 6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 15 7  o 70.07579 14.90786  16.77460       6.055808  0.000000       0.000000  16.77460       6.055808  ?        ?        70.07579 14.90786 ?              ?        
1 1 1 -17 15 8  o 39.76478 15.64431  3.943011       5.456316  0.000000       0.000000  3.943011       5.456316  ?        ?        39.76478 15.64431 ?              ?        
1 1 1 -17 15 9  o 93.96356 13.05144  28.94050       7.334394  0.000000       0.000000  28.94050       7.334394  ?        ?        93.96356 13.05144 ?              ?        
1 1 1 -17 15 10 o 38.55634 12.19869  1.035797       4.488080  -0.7942000     11.41559  1.370375       4.881145  43.63009 19.87044 33.48259 14.15620 10.14750       24.39738 
1 1 1 -17 15 11 o 49.31515 12.38341  8.829635       4.413361  3.195705       10.32357  10.08955       4.881962  45.28737 19.86694 53.34292 14.78850 -8.055546      24.76682 
1 1 1 -17 15 12 o 47.45128 14.92869  8.017322       4.725392  0.000000       0.000000  8.017322       4.725392  ?        ?        47.45128 14.92869 ?              ?        
1 1 1 -17 15 13 o 42.00986 14.53388  6.096853       4.446501  0.000000       0.000000  6.096853       4.446501  ?        ?        42.00986 14.53388 ?              ?        
1 1 1 -17 15 14 o 57.36590 9.787427  11.91557       3.330269  13.48851       4.788133  10.44162       4.635022  61.42641 13.40980 53.30539 14.26016 8.121021       19.57485 
1 1 1 -17 15 15 o 41.39067 9.739346  5.955235       2.740279  7.352040       4.545375  5.157688       3.434631  44.40109 14.69917 38.38025 12.78100 6.020844       19.47869 
1 1 1 -17 15 16 o 48.25428 21.12746  9.924785       11.62519  9.924785       11.62519  0.000000       0.000000  48.25428 21.12746 ?        ?        ?              ?        
1 1 1 -17 16 1  o 60.04167 13.51982  10.17070       5.028668  23.45765       10.25687  5.966352       5.769675  76.38906 21.52749 43.69429 16.36180 32.69477       27.03963 
1 1 1 -17 16 2  o 73.22807 12.97284  22.03206       5.743837  13.74588       10.99506  25.14214       6.736062  59.27642 22.50036 87.17973 12.91946 -27.90331      25.94568 
1 1 1 -17 16 3  o 129.8290 11.08340  59.62369       8.013539  53.55059       13.47085  62.94996       9.969389  120.9124 18.62850 138.7456 12.01443 -17.83317      22.16681 
1 1 1 -17 16 4  o 49.78753 12.42199  9.126299       4.752722  2.524995       9.762931  11.17662       5.440972  43.85757 19.27786 55.71748 15.67124 -11.85991      24.84399 
1 1 1 -17 16 5  o 69.02823 13.76621  12.13396       5.143622  35.01072       12.07521  7.062930       5.685197  92.45708 22.13206 45.59938 16.37700 46.85771       27.53242 
1 1 1 -17 16 6  o 47.14762 20.52537  4.950044       10.83374  4.950044       10.83374  0.000000       0.000000  47.14762 20.52537 ?        ?        ?              ?        
1 1 1 -17 16 7  o 40.06549 14.74115  5.141941       4.644337  0.000000       0.000000  5.141941       4.644337  ?        ?        40.06549 14.74115 ?              ?        
1 1 1 -17 16 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 16 9  o 28.46608 12.32814  0.4860451      3.867988  0.000000       0.000000  0.4860451      3.867988  ?        ?        28.46608 12.32814 ?              ?        
1 1 1 -17 16 10 o 54.54496 13.97843  10.88042       4.580835  0.000000       0.000000  10.88042       4.580835  ?        ?        54.54496 13.97843 ?              ?        
1 1 1 -17 16 11 o 70.31091 13.80402  20.39164       5.293899  23.81524       11.97819  19.56058       5.901558  67.29968 23.81371 73.32215 13.96820 -6.022469      27.60803 
1 1 1 -17 16 12 o 34.58022 10.64533  2.328547       3.746414  -3.413450      9.007307  3.529700       4.119671  34.62602 16.38796 34.53441 13.59144 0.9160614E-01  21.29067 
1 1 1 -17 16 13 o 31.64164 10.29050  -0.6217858     2.352758  6.948284       8.359653  -1.272990      2.451867  43.53135 18.47199 19.75192 9.075414 23.77943       20.58100 
1 1 1 -17 17 1  o 40.42497 11.60467  5.100759       4.281753  2.777960       8.009862  6.030061       5.066381  39.43912 17.39383 41.41083 15.36646 -1.971714      23.20934 
1 1 1 -17 17 2  o 52.33484 11.42851  10.43139       5.117521  -1.833634      8.001213  18.92216       6.657253  34.69321 16.10122 69.97647 16.22326 -35.28326      22.85702 
1 1 1 -17 17 3  o 35.64719 10.44185  2.107870       4.262306  -13.61911      9.226023  6.375329       4.805920  29.29250 14.46775 42.00188 15.06030 -12.70939      20.88369 
1 1 1 -17 17 4  o 51.29211 14.14051  9.365928       5.426593  17.98945       11.36117  6.817008       6.176735  59.26362 22.78144 43.32059 16.75773 15.94303       28.28101 
1 1 1 -17 17 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -17 17 6  o 55.07165 13.19538  11.78375       4.653375  17.68084       9.311460  9.820705       5.372349  60.46612 21.02561 49.67719 15.94980 10.78893       26.39076 
1 1 1 -17 17 7  o 40.09715 11.72149  5.234102       4.403241  3.506032       8.421310  5.884301       5.165619  39.76897 17.67196 40.42533 15.40375 -0.6563644     23.44298 
1 1 1 -16 0  1  o 610.5707 79.50504  1252.787       276.7143  0.000000       0.000000  1252.787       276.7143  610.5707 79.50504 610.5707 79.50504 -0.000000      0.000000 
1 1 1 -16 0  2  o 295.3599 36.38175  276.6421       61.64975  0.000000       0.000000  276.6421       61.64975  295.3599 36.38175 295.3599 36.38175 -0.000000      0.000000 
1 1 1 -16 0  3  o 29.20484 20.22610  -10.09507      12.15179  0.000000       0.000000  -10.09507      12.15179  29.20484 20.22610 29.20484 20.22610 -0.000000      0.000000 
1 1 1 -16 0  4  o 404.9210 50.12585  527.6649       116.3894  0.000000       0.000000  527.6649       116.3894  404.9210 50.12585 404.9210 50.12585 -0.000000      0.000000 
1 1 1 -16 0  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 0  6  o 21.00879 14.93585  -11.14794      8.069292  0.000000       0.000000  -11.14794      8.069292  21.00879 14.93585 21.00879 14.93585 -0.000000      0.000000 
1 1 1 -16 0  7  o 257.1456 31.30447  209.2437       46.23918  0.000000       0.000000  209.2437       46.23918  257.1456 31.30447 257.1456 31.30447 -0.000000      0.000000 
1 1 1 -16 0  8  o 25.46548 10.57744  2.203385       2.740552  1.581852       3.923564  2.795502       3.829595  24.08542 14.62787 26.84554 15.28248 -0.000000      0.000000 
1 1 1 -16 0  9  o 77.50577 10.98608  20.46038       4.395682  22.78843       5.898645  17.55303       6.591821  84.56005 12.45691 70.45149 18.09975 -0.000000      0.000000 
1 1 1 -16 0  10 o 433.1644 55.72657  623.8397       137.8026  0.000000       0.000000  623.8397       137.8026  433.1644 55.72657 433.1644 55.72657 -0.000000      0.000000 
1 1 1 -16 0  11 o 388.4331 49.66624  498.3873       110.2193  0.000000       0.000000  498.3873       110.2193  388.4331 49.66624 388.4331 49.66624 -0.000000      0.000000 
1 1 1 -16 0  12 o 202.6241 25.03984  130.3027       29.09901  0.000000       0.000000  130.3027       29.09901  202.6241 25.03984 202.6241 25.03984 -0.000000      0.000000 
1 1 1 -16 0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 0  14 o 38.00259 19.77066  6.381479       5.845846  0.000000       0.000000  6.381479       5.845846  38.00259 19.77066 38.00259 19.77066 -0.000000      0.000000 
1 1 1 -16 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 0  16 o 19.03798 13.39114  -6.613190      5.935509  0.000000       0.000000  -6.613190      5.935509  19.03798 13.39114 19.03798 13.39114 -0.000000      0.000000 
1 1 1 -16 0  17 o 372.3833 52.20371  496.5873       109.7114  0.000000       0.000000  496.5873       109.7114  372.3833 52.20371 372.3833 52.20371 -0.000000      0.000000 
1 1 1 -16 0  18 o 236.1533 30.45188  184.3366       41.04164  0.000000       0.000000  184.3366       41.04164  236.1533 30.45188 236.1533 30.45188 -0.000000      0.000000 
1 1 1 -16 0  19 o 246.9108 32.31486  204.6588       45.45518  0.000000       0.000000  204.6588       45.45518  246.9108 32.31486 246.9108 32.31486 -0.000000      0.000000 
1 1 1 -16 0  20 o 243.1119 32.08427  199.9183       44.38875  0.000000       0.000000  199.9183       44.38875  243.1119 32.08427 243.1119 32.08427 -0.000000      0.000000 
1 1 1 -16 0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 0  22 o 260.7260 35.91121  239.8145       52.97228  0.000000       0.000000  239.8145       52.97228  260.7260 35.91121 260.7260 35.91121 -0.000000      0.000000 
1 1 1 -16 0  23 o 80.93211 15.59880  22.08742       6.741026  0.000000       0.000000  22.08742       6.741026  80.93211 15.59880 80.93211 15.59880 -0.000000      0.000000 
1 1 1 -16 0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 0  26 o 129.6172 9.931631  51.90058       7.594969  0.000000       0.000000  51.90058       7.594969  129.6172 9.931631 129.6172 9.931631 -0.000000      0.000000 
1 1 1 -16 0  27 o 170.4406 10.75184  89.77580       10.85982  0.000000       0.000000  89.77580       10.85982  170.4406 10.75184 170.4406 10.75184 -0.000000      0.000000 
1 1 1 -16 0  28 o 173.8519 10.74183  93.79074       11.07104  0.000000       0.000000  93.79074       11.07104  173.8519 10.74183 173.8519 10.74183 -0.000000      0.000000 
1 1 1 -16 0  29 o 39.45385 16.53225  6.943341       3.914912  0.000000       0.000000  6.943341       3.914912  39.45385 16.53225 39.45385 16.53225 -0.000000      0.000000 
1 1 1 -16 0  30 o 71.22807 13.43074  17.53697       5.127460  0.000000       0.000000  17.53697       5.127460  71.22807 13.43074 71.22807 13.43074 -0.000000      0.000000 
1 1 1 -16 0  31 o 31.10710 15.93457  4.813609       3.758679  0.000000       0.000000  4.813609       3.758679  31.10710 15.93457 31.10710 15.93457 -0.000000      0.000000 
1 1 1 -16 1  1  o 644.4701 59.96678  1358.356       231.1319  0.000000       0.000000  1358.356       231.1319  ?        ?        644.4701 59.96678 ?              ?        
1 1 1 -16 1  2  o 297.6333 17.99601  251.0457       30.82897  344.2519       53.15064  203.7891       37.84576  336.2307 26.43169 259.0359 24.42930 77.19476       35.99201 
1 1 1 -16 1  3  o 282.7675 23.67737  246.5830       39.97052  253.9764       55.48134  238.6049       57.63379  287.4726 32.27039 278.0624 34.65680 9.410187       47.35474 
1 1 1 -16 1  4  o 36.86235 12.42556  3.797985       3.245935  3.797985       3.245935  0.000000       0.000000  36.86235 12.42556 ?        ?        ?              ?        
1 1 1 -16 1  5  o 63.72894 14.38584  10.54632       3.286097  10.69311       3.350625  6.844956       16.82505  59.72407 9.380588 67.73380 27.19952 -8.009724      28.77167 
1 1 1 -16 1  6  o 83.92494 20.73720  22.17271       10.34816  0.000000       0.000000  22.17271       10.34816  ?        ?        83.92494 20.73720 ?              ?        
1 1 1 -16 1  7  o 283.3189 22.13675  256.4857       34.58627  273.2383       42.40881  223.2137       59.76606  299.5245 23.67431 267.1133 37.41217 32.41122       44.27351 
1 1 1 -16 1  8  o 98.93314 10.18809  27.48063       5.796612  22.45099       7.104986  37.49238       10.02420  86.35108 13.75780 111.5152 15.03036 -25.16410      20.37618 
1 1 1 -16 1  9  o 160.3517 14.63409  85.92221       12.09794  97.64495       14.82550  62.55815       20.92998  180.0112 13.77094 140.6923 25.82611 39.31883       29.26818 
1 1 1 -16 1  10 o 155.6830 11.13882  73.07052       9.632780  72.68594       11.62864  73.91144       17.19568  155.3535 12.51589 156.0126 18.42949 -0.6590424     22.27765 
1 1 1 -16 1  11 o 553.8420 48.23868  1026.465       159.7819  1026.465       159.7819  0.000000       0.000000  553.8420 48.23868 ?        ?        ?              ?        
1 1 1 -16 1  12 o 99.59082 10.08709  29.89280       5.995473  31.85446       8.833248  28.21713       8.164001  102.5981 14.39577 96.58357 14.13362 6.014488       20.17418 
1 1 1 -16 1  13 o 220.7282 18.05634  151.9277       23.83291  150.3207       33.84759  153.5078       33.56384  219.4814 25.78599 221.9751 25.28257 -2.493652      36.11267 
1 1 1 -16 1  14 o 163.6180 13.97187  82.88152       13.40785  103.3430       19.27214  63.68779       18.66554  183.8072 17.53158 143.4287 21.75996 40.37843       27.94373 
1 1 1 -16 1  15 o 241.7595 20.63527  188.3940       29.50596  219.9820       41.93235  157.4152       41.52607  263.3114 26.62767 220.2075 31.53134 43.10393       41.27055 
1 1 1 -16 1  16 f 136.6090 11.65115  57.18446       9.434092  68.05112       13.73961  47.49107       12.97669  149.0867 15.40952 124.1312 17.47981 24.95551       23.30230 
1 1 1 -16 1  17 f 230.6794 28.20066  173.9599       38.90580  173.9599       38.90580  0.000000       0.000000  230.6794 28.20066 ?        ?        ?              ?        
1 1 1 -16 1  18 o 36.18251 14.19659  2.457439       4.481823  0.000000       0.000000  2.457439       4.481823  ?        ?        36.18251 14.19659 ?              ?        
1 1 1 -16 1  19 o 85.41029 11.49459  22.25899       5.871510  0.000000       0.000000  22.25899       5.871510  ?        ?        85.41029 11.49459 ?              ?        
1 1 1 -16 1  20 o 184.8350 22.16540  110.8674       24.50225  0.000000       0.000000  110.8674       24.50225  ?        ?        184.8350 22.16540 ?              ?        
1 1 1 -16 1  21 o 246.0667 32.79808  218.9119       48.26669  0.000000       0.000000  218.9119       48.26669  ?        ?        246.0667 32.79808 ?              ?        
1 1 1 -16 1  22 o 142.2360 16.89104  64.24365       14.36852  0.000000       0.000000  64.24365       14.36852  ?        ?        142.2360 16.89104 ?              ?        
1 1 1 -16 1  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 1  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 1  25 o 211.2845 7.608607  138.1646       9.553094  136.2281       14.27159  139.7367       12.85882  209.5278 11.38897 213.0413 10.09232 -3.513504      15.21721 
1 1 1 -16 1  26 o 84.49612 6.756498  22.46604       3.317905  19.44591       5.115070  24.65978       4.359445  79.14365 10.80660 89.84860 8.112851 -10.70496      13.51300 
1 1 1 -16 1  27 o 218.6081 17.25907  179.8190       15.88033  183.8392       17.49146  160.9627       37.88176  241.2288 12.12413 195.9874 32.31883 45.24142       34.51813 
1 1 1 -16 1  28 o 169.7610 12.75123  92.94297       10.44919  88.49654       11.67687  110.8156       23.41073  166.7395 11.70959 172.7824 22.65526 -6.042892      25.50245 
1 1 1 -16 1  29 o 134.9120 11.38541  64.54619       7.604156  66.66138       8.775857  58.17353       15.23264  144.9516 10.12326 124.8725 20.39680 20.07915       22.77081 
1 1 1 -16 1  30 o 81.20985 18.92508  25.81298       9.021461  0.000000       0.000000  25.81298       9.021461  ?        ?        81.20985 18.92508 ?              ?        
1 1 1 -16 1  31 o 45.56201 13.13003  7.525681       3.773465  7.525681       3.773465  0.000000       0.000000  45.56201 13.13003 ?        ?        ?              ?        
1 1 1 -16 2  1  f 84.87978 11.61920  21.62256       5.898297  0.000000       0.000000  21.62256       5.898297  ?        ?        84.87978 11.61920 ?              ?        
1 1 1 -16 2  2  o 453.0887 31.83987  630.8475       86.27815  0.000000       0.000000  630.8475       86.27815  ?        ?        453.0887 31.83987 ?              ?        
1 1 1 -16 2  3  o 281.3357 31.99302  243.4202       53.83025  0.000000       0.000000  243.4202       53.83025  ?        ?        281.3357 31.99302 ?              ?        
1 1 1 -16 2  4  o 197.0843 15.36414  117.9989       18.02570  131.6115       25.59336  104.5995       25.39221  208.5323 20.52143 185.6362 22.87133 22.89609       30.72827 
1 1 1 -16 2  5  o 123.7938 13.55949  46.08104       10.03896  0.000000       0.000000  46.08104       10.03896  ?        ?        123.7938 13.55949 ?              ?        
1 1 1 -16 2  6  o 391.5332 29.59598  480.5534       65.33646  495.9138       113.3997  472.9205       79.93830  392.7108 48.28283 390.3556 34.24114 2.355133       59.19195 
1 1 1 -16 2  7  o 192.0354 21.65080  118.6379       23.36596  153.7159       32.81639  82.56765       33.27734  224.3717 24.45549 159.6991 35.73455 64.67262       43.30161 
1 1 1 -16 2  8  o 184.3782 22.08944  103.5821       24.35794  0.000000       0.000000  103.5821       24.35794  ?        ?        184.3782 22.08944 ?              ?        
1 1 1 -16 2  9  o 218.2246 20.58733  149.1271       26.52420  171.6632       36.97395  125.2326       38.07193  236.1265 26.18212 200.3228 31.77812 35.80374       41.17466 
1 1 1 -16 2  10 o 199.5823 22.18197  129.5496       24.90426  165.1842       34.86574  92.42934       35.58518  231.5226 25.18020 167.6420 36.52557 63.88065       44.36394 
1 1 1 -16 2  11 o 104.9129 14.95936  41.05909       9.728999  62.98358       12.48813  7.205446       15.51799  144.3134 14.46920 65.51254 26.18725 78.80082       29.91872 
1 1 1 -16 2  12 f 56.81594 12.32298  2.338150       3.547260  -0.1399177     3.754019  22.99354       10.83819  28.73252 12.29013 84.89937 21.36297 -56.16685      24.64597 
1 1 1 -16 2  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 2  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 2  15 o 265.1089 31.90727  229.4915       50.58948  0.000000       0.000000  229.4915       50.58948  ?        ?        265.1089 31.90727 ?              ?        
1 1 1 -16 2  16 o 167.9794 19.54079  87.76723       19.63110  0.000000       0.000000  87.76723       19.63110  ?        ?        167.9794 19.54079 ?              ?        
1 1 1 -16 2  17 o 82.44046 10.08997  21.21159       4.843697  23.42956       6.833756  18.97238       6.866404  87.61029 13.04242 77.27064 15.39887 10.33965       20.17994 
1 1 1 -16 2  18 o 138.1710 16.52521  59.27976       13.65559  0.000000       0.000000  59.27976       13.65559  ?        ?        138.1710 16.52521 ?              ?        
1 1 1 -16 2  19 o 169.7210 20.11676  91.68032       20.41927  0.000000       0.000000  91.68032       20.41927  ?        ?        169.7210 20.11676 ?              ?        
1 1 1 -16 2  20 o 138.0486 16.41466  59.72406       13.55221  0.000000       0.000000  59.72406       13.55221  ?        ?        138.0486 16.41466 ?              ?        
1 1 1 -16 2  21 f 65.98388 12.75199  13.85720       4.850148  0.000000       0.000000  13.85720       4.850148  ?        ?        65.98388 12.75199 ?              ?        
1 1 1 -16 2  22 o 52.04051 13.56117  8.735684       4.263368  0.000000       0.000000  8.735684       4.263368  ?        ?        52.04051 13.56117 ?              ?        
1 1 1 -16 2  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 2  24 o 157.4654 19.19085  81.53059       18.07281  0.000000       0.000000  81.53059       18.07281  ?        ?        157.4654 19.19085 ?              ?        
1 1 1 -16 2  25 o 127.3577 5.936848  46.23508       4.351918  62.69635       7.508687  37.90834       5.340353  143.1767 8.768906 111.5386 8.005682 31.63806       11.87370 
1 1 1 -16 2  26 o 129.4919 6.044527  50.28334       4.583915  56.66960       7.425151  46.35054       5.826846  135.7703 9.144375 123.2135 7.907315 12.55687       12.08905 
1 1 1 -16 2  27 o 82.33836 6.349958  20.36279       3.047074  23.40194       5.021488  18.59152       3.833524  86.86822 9.665520 77.80850 8.238058 9.059715       12.69992 
1 1 1 -16 2  28 f 154.8614 10.57796  75.62962       9.796964  75.62962       9.796964  0.000000       0.000000  154.8614 10.57796 ?        ?        ?              ?        
1 1 1 -16 2  29 o 153.3528 7.171216  73.92059       6.485396  80.16676       10.19614  69.67643       8.404731  158.1292 10.78146 148.5764 9.458618 9.552750       14.34243 
1 1 1 -16 2  30 o 41.75474 9.516603  5.626327       2.581986  7.693211       4.506916  4.616539       3.150187  46.30908 14.58115 37.20039 12.23327 9.108685       19.03321 
1 1 1 -16 2  31 f 38.64507 9.178363  5.146166       2.468176  5.947848       3.891570  4.606668       3.192409  40.68639 13.60584 36.60374 12.32276 4.082642       18.35673 
1 1 1 -16 3  1  o 248.4576 18.52590  204.0486       21.94710  161.7375       46.00224  216.5171       24.97236  228.7875 33.62021 268.1277 15.57298 -39.34016      37.05180 
1 1 1 -16 3  2  f 412.7836 34.70557  546.5289       85.55205  514.6920       120.9954  578.3589       120.9824  399.8872 50.59237 425.6800 47.52176 -25.79282      69.41113 
1 1 1 -16 3  3  o 436.1426 30.28770  633.6201       59.34595  546.6940       136.1499  654.0098       65.93983  408.6147 55.71305 463.6706 23.77891 -55.05594      60.57541 
1 1 1 -16 3  4  o 376.3805 24.28968  456.6487       42.70069  410.5761       94.87765  468.3513       47.81723  359.5816 44.11844 393.1795 20.33515 -33.59790      48.57937 
1 1 1 -16 3  5  o 276.4971 18.91065  239.5909       28.95871  249.8284       35.36287  218.7492       50.45652  286.9979 20.60262 265.9963 31.71724 21.00153       37.82131 
1 1 1 -16 3  6  f 112.5287 9.115119  32.91416       5.185362  29.07593       5.794217  48.35211       11.62048  98.43509 9.842343 126.6222 15.34503 -28.18714      18.23024 
1 1 1 -16 3  7  o 53.90379 13.35209  7.311945       4.452353  7.072255       4.937092  8.355902       10.30355  48.66131 15.25133 59.14626 21.92053 -10.48495      26.70417 
1 1 1 -16 3  8  o 149.5890 24.60712  68.65813       22.01440  0.000000       0.000000  68.65813       22.01440  ?        ?        149.5890 24.60712 ?              ?        
1 1 1 -16 3  9  o 341.0423 25.13160  372.0664       47.90641  379.2285       58.70149  357.7838       82.89631  349.6338 28.07304 332.4508 41.69284 17.18295       50.26319 
1 1 1 -16 3  10 f 150.0094 12.12978  67.81216       10.88223  67.81216       10.88223  0.000000       0.000000  150.0094 12.12978 ?        ?        ?              ?        
1 1 1 -16 3  11 o 312.4189 31.06784  349.5183       49.85909  392.4768       61.14252  264.2540       86.13952  353.7126 28.90324 271.1252 55.00406 82.58746       62.13569 
1 1 1 -16 3  12 o 105.6137 14.17957  34.37692       7.423339  33.94928       8.451832  35.82022       15.52710  105.9329 13.34055 105.2944 25.02539 0.6385040      28.35913 
1 1 1 -16 3  13 o 84.61446 14.69741  25.96925       4.573118  26.90420       4.744289  13.70941       17.17988  94.60696 8.384975 74.62196 28.17353 19.98500       29.39482 
1 1 1 -16 3  14 o 170.9345 18.23331  95.59916       17.63497  109.5786       23.69468  78.24007       26.40393  187.9195 21.08302 153.9494 29.75434 33.97003       36.46662 
1 1 1 -16 3  15 o 90.33517 21.52539  26.46397       11.46402  0.000000       0.000000  26.46397       11.46402  ?        ?        90.33517 21.52539 ?              ?        
1 1 1 -16 3  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 3  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 3  18 o 219.7354 27.05224  160.0931       35.55081  0.000000       0.000000  160.0931       35.55081  ?        ?        219.7354 27.05224 ?              ?        
1 1 1 -16 3  19 o 200.4136 24.49945  132.1307       29.36500  0.000000       0.000000  132.1307       29.36500  ?        ?        200.4136 24.49945 ?              ?        
1 1 1 -16 3  20 o 144.4536 17.07878  65.78862       14.75473  0.000000       0.000000  65.78862       14.75473  ?        ?        144.4536 17.07878 ?              ?        
1 1 1 -16 3  21 o 133.4633 16.18565  56.16240       12.91928  0.000000       0.000000  56.16240       12.91928  ?        ?        133.4633 16.18565 ?              ?        
1 1 1 -16 3  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 3  23 o 215.1855 28.62677  167.3513       36.84101  0.000000       0.000000  167.3513       36.84101  ?        ?        215.1855 28.62677 ?              ?        
1 1 1 -16 3  24 o 118.0541 9.038060  46.98981       5.652920  52.78895       6.887486  35.02011       9.895113  131.4694 8.759712 104.6388 15.81182 26.83059       18.07612 
1 1 1 -16 3  25 o 133.3894 6.707206  54.81807       5.314965  53.29478       7.920237  56.06602       7.168805  131.4702 10.07313 135.3086 8.858806 -3.838379      13.41441 
1 1 1 -16 3  26 o 55.20980 8.153326  10.37746       2.621008  6.438634       4.030182  13.26441       3.450333  44.70214 13.74191 65.71747 8.778773 -21.01533      16.30665 
1 1 1 -16 3  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 3  28 o 93.31310 9.891184  29.21193       4.951942  29.78281       6.027816  28.02686       8.684773  97.11642 10.37818 89.50977 16.84148 7.606659       19.78237 
1 1 1 -16 3  29 o 61.03870 9.703488  12.62383       3.480818  17.08276       5.281778  9.200450       4.627995  70.96251 12.92134 51.11490 14.47998 19.84761       19.40698 
1 1 1 -16 3  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 3  31 o 51.13297 13.88954  9.803562       4.357655  0.000000       0.000000  9.803562       4.357655  ?        ?        51.13297 13.88954 ?              ?        
1 1 1 -16 4  1  o 148.9591 12.44203  67.05798       11.08021  66.93223       15.87576  67.17739       15.47161  148.8012 17.83947 149.1171 17.34849 -0.3159027     24.88407 
1 1 1 -16 4  2  o 196.3722 14.81507  113.5945       16.80602  130.3476       28.37196  104.5389       20.85933  206.9030 22.92853 185.8413 18.76772 21.06169       29.63013 
1 1 1 -16 4  3  o 151.2995 12.79342  68.92035       11.54128  76.83664       16.93735  62.05861       15.76889  159.4024 17.76659 143.1966 18.41290 16.20580       25.58685 
1 1 1 -16 4  4  o 31.96442 13.66884  -0.1846756     4.641250  -0.1846756     4.641250  0.000000       0.000000  31.96442 13.66884 ?        ?        ?              ?        
1 1 1 -16 4  5  o 399.4949 19.68660  496.9747       45.45745  469.6646       73.22318  514.1003       57.98414  388.8239 31.48830 410.1658 23.63761 -21.34186      39.37321 
1 1 1 -16 4  6  o 387.9796 19.60707  464.4469       44.31680  465.3295       71.12176  463.8868       56.66146  386.8961 30.73702 389.0631 24.35126 -2.166992      39.21414 
1 1 1 -16 4  7  o 615.6924 31.23839  1266.082       107.7198  1119.201       180.1625  1347.806       134.3864  577.2564 52.18544 654.1284 34.35153 -76.87201      62.47678 
1 1 1 -16 4  8  o 176.3593 15.69993  88.74146       15.96870  129.7625       26.75755  66.04932       19.90127  205.9400 21.72498 146.7787 22.67104 59.16130       31.39986 
1 1 1 -16 4  9  o 352.9973 23.58755  383.7984       49.79669  0.000000       0.000000  383.7984       49.79669  ?        ?        352.9973 23.58755 ?              ?        
1 1 1 -16 4  10 o 205.0701 11.76736  126.6186       14.31723  118.8958       18.87846  137.0738       21.96564  197.9139 15.94939 212.2263 17.30607 -14.31241      23.53472 
1 1 1 -16 4  11 f 219.7424 18.07629  147.4909       23.75579  147.4909       23.75579  0.000000       0.000000  219.7424 18.07629 ?        ?        ?              ?        
1 1 1 -16 4  12 o 218.2245 16.03574  147.5564       20.79739  126.6487       28.77638  170.4191       30.09158  201.6374 23.86266 234.8117 21.42787 -33.17430      32.07148 
1 1 1 -16 4  13 o 258.7361 31.51106  216.6779       48.76030  0.000000       0.000000  216.6779       48.76030  ?        ?        258.7361 31.51106 ?              ?        
1 1 1 -16 4  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 4  15 o 152.5958 17.53862  71.96249       16.00606  71.96249       16.00606  0.000000       0.000000  152.5958 17.53862 ?        ?        ?              ?        
1 1 1 -16 4  16 o 122.1606 23.79744  49.10764       16.76122  0.000000       0.000000  49.10764       16.76122  ?        ?        122.1606 23.79744 ?              ?        
1 1 1 -16 4  17 o 204.4695 26.03186  137.0701       31.83318  0.000000       0.000000  137.0701       31.83318  ?        ?        204.4695 26.03186 ?              ?        
1 1 1 -16 4  18 o 143.6634 21.58008  66.30605       18.54153  0.000000       0.000000  66.30605       18.54153  ?        ?        143.6634 21.58008 ?              ?        
1 1 1 -16 4  19 o 191.7976 24.64547  121.8834       28.27006  0.000000       0.000000  121.8834       28.27006  ?        ?        191.7976 24.64547 ?              ?        
1 1 1 -16 4  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 4  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 4  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 4  23 o 67.61153 12.02678  9.983628       3.925010  6.991385       4.264734  26.55212       10.03541  46.77996 14.08643 88.44309 19.49734 -41.66313      24.05356 
1 1 1 -16 4  24 o 230.9097 12.27888  166.4072       16.95693  166.4072       16.95693  0.000000       0.000000  230.9097 12.27888 ?        ?        ?              ?        
1 1 1 -16 4  25 o 156.6623 9.626226  75.59492       9.019176  0.000000       0.000000  75.59492       9.019176  ?        ?        156.6623 9.626226 ?              ?        
1 1 1 -16 4  26 f 36.35945 11.17052  4.168657       2.663499  0.000000       0.000000  4.168657       2.663499  ?        ?        36.35945 11.17052 ?              ?        
1 1 1 -16 4  27 o 51.30851 10.66262  8.549192       3.165077  0.000000       0.000000  8.549192       3.165077  ?        ?        51.30851 10.66262 ?              ?        
1 1 1 -16 4  28 o 19.58373 9.296541  -3.283931      2.941587  0.000000       0.000000  -3.283931      2.941587  ?        ?        19.58373 9.296541 ?              ?        
1 1 1 -16 4  29 o 124.2302 11.33153  50.52065       8.419030  50.52065       8.419030  0.000000       0.000000  124.2302 11.33153 ?        ?        ?              ?        
1 1 1 -16 4  30 o 49.92636 13.82384  9.117589       4.268667  9.117589       4.268667  0.000000       0.000000  49.92636 13.82384 ?        ?        ?              ?        
1 1 1 -16 4  31 o 79.65845 11.68885  22.01050       5.568651  22.01050       5.568651  0.000000       0.000000  79.65845 11.68885 ?        ?        ?              ?        
1 1 1 -16 5  1  o 160.0419 15.67035  77.37051       14.99888  77.37051       14.99888  0.000000       0.000000  160.0419 15.67035 ?        ?        ?              ?        
1 1 1 -16 5  2  o 271.1392 16.85574  237.7353       24.05000  196.8067       44.31200  254.8260       28.63439  252.0117 29.40048 290.2667 16.49470 -38.25504      33.71148 
1 1 1 -16 5  3  o 62.04576 12.07726  12.43522       4.423053  13.61552       5.216324  9.415504       8.343564  66.01558 13.66238 58.07594 19.91935 7.939640       24.15453 
1 1 1 -16 5  4  o 225.6228 14.78222  164.0247       18.11970  132.0710       31.42710  179.9362       22.17690  207.1999 25.36113 244.0458 15.19439 -36.84592      29.56445 
1 1 1 -16 5  5  o 303.4448 14.92935  282.4471       26.58923  273.6683       41.42493  288.5981       34.67479  298.7762 23.18299 308.1133 18.81729 -9.337006      29.85869 
1 1 1 -16 5  6  o 194.5358 10.87928  115.2711       12.56782  102.7593       18.12921  126.8471       17.43809  184.1400 16.46207 204.9316 14.22799 -20.79161      21.75857 
1 1 1 -16 5  7  o 263.7110 14.56802  211.3592       22.57479  219.5860       35.66608  205.8604       29.15909  267.4670 22.29662 259.9550 18.75554 7.512024       29.13605 
1 1 1 -16 5  8  o 221.4751 11.73819  148.9049       15.49095  150.1164       22.94618  147.8903       20.99822  222.1602 17.27022 220.7899 15.90219 1.370255       23.47637 
1 1 1 -16 5  9  o 62.50491 10.10601  10.53909       3.538572  7.220681       4.219010  18.41084       6.498021  48.29905 13.87334 76.71076 14.69884 -28.41172      20.21202 
1 1 1 -16 5  10 o 230.6399 15.72713  166.0056       19.78534  160.3805       35.92237  168.4550       23.70494  226.2047 26.55322 235.0751 16.86110 -8.870392      31.45426 
1 1 1 -16 5  11 o 157.2686 11.25599  76.63598       10.35162  68.09826       15.85201  82.98349       13.66831  149.1394 17.77238 165.3979 13.81779 -16.25847      22.51198 
1 1 1 -16 5  12 o 237.7772 15.51680  184.5224       19.79930  154.5318       35.35154  198.2293       23.89933  220.7241 26.78010 254.8302 15.68153 -34.10611      31.03360 
1 1 1 -16 5  13 o 57.00129 11.39951  8.404725       3.901807  5.349974       4.631093  15.87804       7.243560  43.50146 14.84096 70.50111 17.30725 -26.99966      22.79902 
1 1 1 -16 5  14 o 161.5341 12.80897  79.86505       12.21977  86.72750       19.12303  75.12904       15.88634  167.0034 19.14631 156.0648 17.02051 10.93852       25.61794 
1 1 1 -16 5  15 o 214.4105 17.59645  142.7440       22.56407  0.000000       0.000000  142.7440       22.56407  ?        ?        214.4105 17.59645 ?              ?        
1 1 1 -16 5  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 5  17 o 189.2148 17.38848  112.1300       19.67718  0.000000       0.000000  112.1300       19.67718  ?        ?        189.2148 17.38848 ?              ?        
1 1 1 -16 5  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 5  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 5  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 5  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 5  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 5  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 5  24 f 177.1959 10.88932  97.31962       11.53987  97.31962       11.53987  0.000000       0.000000  177.1959 10.88932 ?        ?        ?              ?        
1 1 1 -16 5  25 o 113.1111 11.07772  39.90689       7.493796  39.90689       7.493796  0.000000       0.000000  113.1111 11.07772 ?        ?        ?              ?        
1 1 1 -16 5  26 f 59.41975 13.51199  11.74865       4.693179  11.74865       4.693179  0.000000       0.000000  59.41975 13.51199 ?        ?        ?              ?        
1 1 1 -16 5  27 o 164.0328 11.04171  85.46771       10.83212  85.46771       10.83212  0.000000       0.000000  164.0328 11.04171 ?        ?        ?              ?        
1 1 1 -16 5  28 o 70.59241 8.596334  15.89904       3.436095  23.98324       5.383801  10.34281       4.463347  86.58179 10.39719 54.60304 13.69256 31.97875       17.19267 
1 1 1 -16 5  29 o 95.81261 10.17270  29.82413       5.829150  0.000000       0.000000  29.82413       5.829150  ?        ?        95.81261 10.17270 ?              ?        
1 1 1 -16 5  30 o 66.12779 8.690343  15.50322       3.232000  14.43876       5.226879  16.16215       4.112436  62.20203 14.34363 70.05356 9.815731 -7.851532      17.38069 
1 1 1 -16 6  1  o 424.0406 18.89532  547.4769       47.91903  547.4769       47.91903  0.000000       0.000000  424.0406 18.89532 ?        ?        ?              ?        
1 1 1 -16 6  2  o 355.6576 20.49542  386.4456       43.59485  386.4456       43.59485  0.000000       0.000000  355.6576 20.49542 ?        ?        ?              ?        
1 1 1 -16 6  3  o 122.3228 14.07983  37.02333       9.248267  92.41752       17.24772  14.66989       10.95650  174.5470 16.52240 70.09863 22.80300 104.4483       28.15966 
1 1 1 -16 6  4  o 240.8800 15.25635  183.9955       17.50304  167.5579       38.17425  188.3709       19.69528  231.9590 27.51776 249.8010 13.18323 -17.84201      30.51269 
1 1 1 -16 6  5  o 159.2618 12.35461  76.50143       11.64905  81.71395       18.01266  72.75403       15.27280  163.7374 18.39431 154.7861 16.49834 8.951309       24.70923 
1 1 1 -16 6  6  o 270.9147 13.96104  230.4354       21.63464  201.9950       34.88895  248.2038       27.57681  255.9483 22.79237 285.8810 16.12918 -29.93277      27.92208 
1 1 1 -16 6  7  o 292.8656 15.80053  261.1718       26.64093  277.5525       44.65163  252.1174       33.19703  298.7696 24.98934 286.9616 19.34323 11.80792       31.60107 
1 1 1 -16 6  8  o 244.5390 17.93785  176.5735       22.01501  206.1459       47.45145  168.4621       24.85150  254.2275 31.20906 234.8506 17.69353 19.37685       35.87571 
1 1 1 -16 6  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 6  10 o 370.3118 27.42240  473.9931       49.40103  428.2494       102.0627  487.9890       56.45486  345.7271 49.36140 394.8965 23.90406 -49.16946      54.84480 
1 1 1 -16 6  11 o 208.3492 24.71163  136.9440       30.79212  136.9440       30.79212  0.000000       0.000000  208.3492 24.71163 ?        ?        ?              ?        
1 1 1 -16 6  12 o 247.7691 17.31098  191.6120       23.06811  201.7768       43.67160  187.6783       27.16742  249.2014 29.30235 246.3369 18.44049 2.864441       34.62195 
1 1 1 -16 6  13 o 131.8058 9.898500  53.80408       7.689576  45.14412       11.14749  61.66538       10.62101  121.2577 15.37168 142.3539 12.47528 -21.09623      19.79700 
1 1 1 -16 6  14 o 182.4722 13.50694  102.2498       14.04226  110.7023       24.15969  97.93751       17.25641  186.9252 21.61112 178.0191 16.20830 8.906097       27.01387 
1 1 1 -16 6  15 o 91.26334 12.22469  25.43595       6.672376  25.43595       6.672376  0.000000       0.000000  91.26334 12.22469 ?        ?        ?              ?        
1 1 1 -16 6  16 o 129.2955 9.359255  51.73532       7.146056  42.46180       10.08765  61.07680       10.12455  117.2653 14.38382 141.3257 11.97866 -24.06046      18.71851 
1 1 1 -16 6  17 o 63.09278 11.51332  12.53240       4.184287  12.53240       4.184287  0.000000       0.000000  63.09278 11.51332 ?        ?        ?              ?        
1 1 1 -16 6  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 6  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 6  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 6  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 6  22 o 52.03249 13.61591  8.815192       4.286145  8.815192       4.286145  0.000000       0.000000  52.03249 13.61591 ?        ?        ?              ?        
1 1 1 -16 6  23 o 70.71806 11.06072  17.10297       4.574934  19.89796       5.880818  12.81858       7.281024  79.77717 12.32573 61.65896 18.36939 18.11821       22.12144 
1 1 1 -16 6  24 o 26.62880 12.07255  -1.999406      4.153468  -1.999406      4.153468  0.000000       0.000000  26.62880 12.07255 ?        ?        ?              ?        
1 1 1 -16 6  25 o 132.4151 6.978954  53.42864       5.472835  62.33974       8.485449  47.08146       7.161425  141.6189 10.01861 123.2113 9.718575 18.40760       13.95791 
1 1 1 -16 6  26 o 135.5187 7.352345  56.83630       5.910551  65.50980       9.082098  50.46394       7.784655  144.2648 10.52639 126.7727 10.26757 17.49210       14.70469 
1 1 1 -16 6  27 o 93.54053 10.91629  28.00860       6.106904  28.00860       6.106904  0.000000       0.000000  93.54053 10.91629 ?        ?        ?              ?        
1 1 1 -16 6  28 o 111.8896 9.191789  42.31273       6.059453  42.85506       7.983542  41.57576       9.306505  113.9292 11.71695 109.8500 14.16577 4.079155       18.38358 
1 1 1 -16 6  29 o 77.18349 9.215313  20.30486       3.951640  34.26215       6.130797  10.38509       5.168533  102.2095 10.02950 52.15750 15.46276 50.05198       18.43063 
1 1 1 -16 6  30 o 35.61449 13.88359  4.055868       4.264946  4.055868       4.264946  0.000000       0.000000  35.61449 13.88359 ?        ?        ?              ?        
1 1 1 -16 7  1  o 128.7240 8.880196  50.22729       6.809076  54.42521       9.526394  45.84260       9.736003  134.3121 11.85952 123.1359 13.22056 11.17619       17.76039 
1 1 1 -16 7  2  o 366.0620 13.39502  406.9912       28.89938  426.8732       45.29988  393.3459       37.52815  372.9321 20.31052 359.1919 17.46965 13.74020       26.79004 
1 1 1 -16 7  3  o 216.0893 14.57439  141.5691       18.83518  141.5691       18.83518  0.000000       0.000000  216.0893 14.57439 ?        ?        ?              ?        
1 1 1 -16 7  4  o 260.6136 16.47686  206.8081       25.68135  206.8081       25.68135  0.000000       0.000000  260.6136 16.47686 ?        ?        ?              ?        
1 1 1 -16 7  5  o 387.3595 23.90617  567.4637       36.57588  366.0851       88.81371  608.5934       40.13760  327.0925 45.40076 447.6265 14.99303 -120.5340      47.81234 
1 1 1 -16 7  6  o 254.4201 13.97807  196.3423       21.26890  0.000000       0.000000  196.3423       21.26890  ?        ?        254.4201 13.97807 ?              ?        
1 1 1 -16 7  7  o 143.3509 30.29728  67.93070       25.16176  67.93070       25.16176  0.000000       0.000000  143.3509 30.29728 ?        ?        ?              ?        
1 1 1 -16 7  8  o 63.07287 21.08685  -3.210638      4.810867  19.80949       37.46906  -3.596497      4.851018  98.44668 40.20304 27.69907 12.74112 70.74761       42.17370 
1 1 1 -16 7  9  o 184.3510 18.53763  83.39041       12.08079  143.8183       43.17967  78.25861       12.58331  208.1813 34.68098 160.5207 13.10743 47.66058       37.07526 
1 1 1 -16 7  10 o 152.2351 22.65444  72.86166       20.62597  72.86166       20.62597  0.000000       0.000000  152.2351 22.65444 ?        ?        ?              ?        
1 1 1 -16 7  11 o 166.4111 13.81164  91.26105       10.99575  77.52052       23.27134  95.21049       12.47632  155.7359 24.98541 177.0864 11.78027 -21.35052      27.62328 
1 1 1 -16 7  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 7  13 o 123.1323 10.00040  47.92800       6.934566  42.08357       11.55963  51.21370       8.667356  116.4847 16.59315 129.7800 11.16690 -13.29533      20.00081 
1 1 1 -16 7  14 o 137.9784 9.841835  59.44619       7.663408  55.74455       12.97744  61.42811       9.495879  133.9450 16.20004 142.0117 11.18059 -8.066788      19.68367 
1 1 1 -16 7  15 o 26.34269 11.24825  -0.4372085E-03 3.134632  -0.4372085E-03 3.134632  0.000000       0.000000  26.34269 11.24825 ?        ?        ?              ?        
1 1 1 -16 7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 7  17 o 229.6842 29.69136  184.8490       40.78566  184.8490       40.78566  0.000000       0.000000  229.6842 29.69136 ?        ?        ?              ?        
1 1 1 -16 7  18 o 40.75315 11.85704  5.224548       3.064084  5.224548       3.064084  0.000000       0.000000  40.75315 11.85704 ?        ?        ?              ?        
1 1 1 -16 7  19 o 185.0992 12.09889  105.9457       13.39357  0.000000       0.000000  105.9457       13.39357  ?        ?        185.0992 12.09889 ?              ?        
1 1 1 -16 7  20 o 45.69202 14.14691  6.590686       4.262581  0.000000       0.000000  6.590686       4.262581  ?        ?        45.69202 14.14691 ?              ?        
1 1 1 -16 7  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 7  22 o 77.03853 11.45638  18.43965       5.278393  18.43965       5.278393  0.000000       0.000000  77.03853 11.45638 ?        ?        ?              ?        
1 1 1 -16 7  23 o 149.2805 10.54673  69.09502       9.416015  69.09502       9.416015  0.000000       0.000000  149.2805 10.54673 ?        ?        ?              ?        
1 1 1 -16 7  24 o 54.02847 9.386271  9.473963       2.956908  10.63266       4.739875  8.735729       3.783366  56.47386 14.08202 51.58307 12.41391 4.890789       18.77254 
1 1 1 -16 7  25 o 62.43764 9.738999  12.50627       3.274914  14.50002       6.136337  11.71224       3.872526  64.80862 15.94174 60.06667 11.19167 4.741943       19.47800 
1 1 1 -16 7  26 o 26.29089 11.95724  -1.823341      4.115791  -1.823341      4.115791  0.000000       0.000000  26.29089 11.95724 ?        ?        ?              ?        
1 1 1 -16 7  27 o 28.67138 12.85325  -0.9368232     4.559505  -0.9368232     4.559505  0.000000       0.000000  28.67138 12.85325 ?        ?        ?              ?        
1 1 1 -16 7  28 o 44.75040 15.67475  7.290534       5.179646  7.290534       5.179646  0.000000       0.000000  44.75040 15.67475 ?        ?        ?              ?        
1 1 1 -16 7  29 o 73.79995 13.44007  19.83373       5.713487  19.83373       5.713487  0.000000       0.000000  73.79995 13.44007 ?        ?        ?              ?        
1 1 1 -16 8  1  o 305.5016 12.20655  284.0585       22.06389  297.2745       34.07800  274.5200       28.95122  311.1349 18.31383 299.8684 16.14321 11.26645       24.41310 
1 1 1 -16 8  2  o 208.1963 11.23634  131.5487       13.93205  139.9449       20.89028  124.8228       18.69738  214.0324 16.31994 202.3603 15.44931 11.67209       22.47269 
1 1 1 -16 8  3  o 192.5251 9.292005  113.3387       10.60851  100.7002       15.39610  124.7632       14.63797  182.0073 14.14411 203.0428 12.05444 -21.03551      18.58401 
1 1 1 -16 8  4  o 223.8187 14.58809  152.5180       19.52726  152.5180       19.52726  0.000000       0.000000  223.8187 14.58809 ?        ?        ?              ?        
1 1 1 -16 8  5  o 161.9554 22.10013  81.83091       21.40606  81.83091       21.40606  0.000000       0.000000  161.9554 22.10013 ?        ?        ?              ?        
1 1 1 -16 8  6  o 168.6828 12.23592  86.27747       12.34394  0.000000       0.000000  86.27747       12.34394  ?        ?        168.6828 12.23592 ?              ?        
1 1 1 -16 8  7  o 261.1865 14.10345  208.0294       22.03039  0.000000       0.000000  208.0294       22.03039  ?        ?        261.1865 14.10345 ?              ?        
1 1 1 -16 8  8  o 159.4033 14.56024  77.44271       10.90596  82.65994       25.11495  76.23030       12.10703  160.5153 26.16192 158.2913 12.78892 2.223953       29.12049 
1 1 1 -16 8  9  o 62.36069 15.99677  10.14667       4.826377  3.669622       20.02258  10.54622       4.973013  67.12734 28.53984 57.59404 14.45905 9.533298       31.99354 
1 1 1 -16 8  10 o 141.7367 23.90198  55.87176       9.724057  88.60874       45.44147  54.30073       9.954651  150.0053 46.14858 133.4681 12.47103 16.53728       47.80395 
1 1 1 -16 8  11 o 54.05809 15.14711  6.637836       4.854201  -1.460399      17.85009  7.284549       5.044303  59.31046 26.06866 48.80573 15.43259 10.50473       30.29422 
1 1 1 -16 8  12 o 180.5598 25.06408  106.4921       27.06569  106.4921       27.06569  0.000000       0.000000  180.5598 25.06408 ?        ?        ?              ?        
1 1 1 -16 8  13 o 57.20876 14.38518  10.49207       4.916770  0.000000       0.000000  10.49207       4.916770  ?        ?        57.20876 14.38518 ?              ?        
1 1 1 -16 8  14 o 134.1379 11.06155  59.05906       7.711912  49.51355       14.47646  62.84138       9.112601  124.6958 19.41172 143.5800 10.61212 -18.88416      22.12311 
1 1 1 -16 8  15 o 38.55216 10.02584  2.610644       3.139285  6.876191       5.094741  -0.1715250E-03 3.985867  47.54108 15.55365 29.56323 12.65520 17.97785       20.05169 
1 1 1 -16 8  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 8  17 o 197.6754 24.78832  132.6492       29.30528  132.6492       29.30528  0.000000       0.000000  197.6754 24.78832 ?        ?        ?              ?        
1 1 1 -16 8  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 8  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 8  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 8  21 o 55.40363 14.11363  10.08470       4.689584  10.08470       4.689584  0.000000       0.000000  55.40363 14.11363 ?        ?        ?              ?        
1 1 1 -16 8  22 o 41.22845 14.39100  5.025582       4.364161  5.025582       4.364161  0.000000       0.000000  41.22845 14.39100 ?        ?        ?              ?        
1 1 1 -16 8  23 o 110.7530 10.73085  38.29895       7.107815  38.29895       7.107815  0.000000       0.000000  110.7530 10.73085 ?        ?        ?              ?        
1 1 1 -16 8  24 o 187.1719 11.62797  111.1945       13.01640  111.1945       13.01640  0.000000       0.000000  187.1719 11.62797 ?        ?        ?              ?        
1 1 1 -16 8  25 o 89.78040 11.61978  25.90438       6.239154  25.90438       6.239154  0.000000       0.000000  89.78040 11.61978 ?        ?        ?              ?        
1 1 1 -16 8  26 o 80.07453 11.92727  21.06308       5.711914  21.06308       5.711914  0.000000       0.000000  80.07453 11.92727 ?        ?        ?              ?        
1 1 1 -16 8  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 8  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 9  1  f 217.1572 9.495159  142.8854       12.28504  152.7499       18.37316  134.9092       16.52135  223.8071 13.72662 210.5074 13.12296 13.29974       18.99032 
1 1 1 -16 9  2  f 192.9859 10.09537  115.0874       11.50595  101.7619       16.97740  126.4071       15.64757  182.1427 15.58523 203.8290 12.83615 -21.68637      20.19074 
1 1 1 -16 9  3  o 86.65872 13.39292  27.11998       6.197311  16.00517       12.09657  31.07551       7.216287  72.15046 23.98394 101.1670 11.92693 -29.01652      26.78584 
1 1 1 -16 9  4  o 51.16190 16.47836  7.896163       5.730886  0.000000       0.000000  7.896163       5.730886  ?        ?        51.16190 16.47836 ?              ?        
1 1 1 -16 9  5  o 52.85562 11.93786  9.209299       4.895720  -12.36228      12.15991  13.38242       5.348346  40.76846 19.21710 64.94278 14.16873 -24.17432      23.87572 
1 1 1 -16 9  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 9  7  o 258.1316 13.97483  204.2075       21.57416  0.000000       0.000000  204.2075       21.57416  ?        ?        258.1316 13.97483 ?              ?        
1 1 1 -16 9  8  o 165.3696 11.57248  83.25284       11.44534  0.000000       0.000000  83.25284       11.44534  ?        ?        165.3696 11.57248 ?              ?        
1 1 1 -16 9  9  o 52.85595 15.40128  2.564714       4.320866  12.71402       16.55349  1.822643       4.476040  70.89519 27.43093 34.81672 14.01219 36.07847       30.80256 
1 1 1 -16 9  10 o 93.47222 11.47286  26.65114       6.413579  0.000000       0.000000  26.65114       6.413579  ?        ?        93.47222 11.47286 ?              ?        
1 1 1 -16 9  11 o 66.06984 17.87345  2.243396       4.367427  34.73544       22.90932  1.017985       4.449022  99.05056 33.01003 33.08913 13.71781 65.96143       35.74689 
1 1 1 -16 9  12 o 61.35051 24.74559  7.607460       13.99331  7.607460       13.99331  0.000000       0.000000  61.35051 24.74559 ?        ?        ?              ?        
1 1 1 -16 9  13 o 69.70570 27.09995  12.92455       16.21609  12.92455       16.21609  0.000000       0.000000  69.70570 27.09995 ?        ?        ?              ?        
1 1 1 -16 9  14 o 55.51375 23.76736  2.412884       14.06245  2.412884       14.06245  0.000000       0.000000  55.51375 23.76736 ?        ?        ?              ?        
1 1 1 -16 9  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 9  16 o 52.97857 14.05953  9.086289       4.528564  0.000000       0.000000  9.086289       4.528564  ?        ?        52.97857 14.05953 ?              ?        
1 1 1 -16 9  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 9  18 o 133.6766 16.05696  57.10776       12.83705  57.10776       12.83705  0.000000       0.000000  133.6766 16.05696 ?        ?        ?              ?        
1 1 1 -16 9  19 o 44.42185 12.81406  6.330601       3.592443  0.000000       0.000000  6.330601       3.592443  ?        ?        44.42185 12.81406 ?              ?        
1 1 1 -16 9  20 o 163.4777 7.647822  82.81819       7.475746  81.06528       10.58215  84.56459       10.56248  161.6827 10.94370 165.2728 10.68607 -3.590149      15.29564 
1 1 1 -16 9  21 o 36.62240 8.595967  4.264417       2.227735  0.8601143      4.509496  5.363431       2.562216  32.42055 13.65137 40.82425 10.45001 -8.403698      17.19193 
1 1 1 -16 9  22 o 32.75005 8.691454  2.782636       2.119716  1.337998       4.449955  3.206640       2.410800  32.96956 13.69794 32.53054 10.70196 0.4390182      17.38291 
1 1 1 -16 9  23 o 43.63122 15.12077  5.995275       4.813855  5.995275       4.813855  0.000000       0.000000  43.63122 15.12077 ?        ?        ?              ?        
1 1 1 -16 9  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 9  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 9  26 o 41.64973 14.67794  6.027682       4.546149  6.027682       4.546149  0.000000       0.000000  41.64973 14.67794 ?        ?        ?              ?        
1 1 1 -16 9  27 o 49.12481 15.11751  9.326643       4.875960  9.326643       4.875960  0.000000       0.000000  49.12481 15.11751 ?        ?        ?              ?        
1 1 1 -16 10 1  o 144.1778 12.31336  72.37667       8.958848  48.07093       15.38403  84.84923       11.02030  121.2915 22.01866 167.0642 11.02971 -45.77272      24.62673 
1 1 1 -16 10 2  o 218.2704 11.04406  145.9571       13.68050  151.4141       23.52024  143.1669       16.81807  220.2367 17.85689 216.3042 13.00064 3.932434       22.08813 
1 1 1 -16 10 3  o 87.11078 12.80107  23.09859       5.824202  26.55117       11.62148  21.94060       6.730413  89.60374 21.87680 84.61781 13.29945 4.985931       25.60214 
1 1 1 -16 10 4  o 177.5632 11.05738  101.7237       10.72763  86.31840       18.68258  109.3015       13.10306  165.7440 18.84745 189.3824 11.56876 -23.63840      22.11476 
1 1 1 -16 10 5  o 134.2478 11.07540  56.91898       8.239010  52.73703       14.37688  58.96401       10.05366  129.5612 18.55424 138.9344 12.09951 -9.373154      22.15080 
1 1 1 -16 10 6  o 161.7571 11.63507  79.85416       11.25586  0.000000       0.000000  79.85416       11.25586  ?        ?        161.7571 11.63507 ?              ?        
1 1 1 -16 10 7  o 101.5510 20.26106  33.80298       11.87401  33.80298       11.87401  0.000000       0.000000  101.5510 20.26106 ?        ?        ?              ?        
1 1 1 -16 10 8  o 68.26682 24.05746  14.17759       12.21265  14.17759       12.21265  0.000000       0.000000  68.26682 24.05746 ?        ?        ?              ?        
1 1 1 -16 10 9  o 145.8672 11.53767  65.09223       10.06519  0.000000       0.000000  65.09223       10.06519  ?        ?        145.8672 11.53767 ?              ?        
1 1 1 -16 10 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 10 11 o 167.4894 23.20675  92.60078       23.24599  92.60078       23.24599  0.000000       0.000000  167.4894 23.20675 ?        ?        ?              ?        
1 1 1 -16 10 12 o 106.5812 17.31436  39.09072       7.145271  37.31475       22.64285  39.28712       7.530024  99.96497 32.79378 113.1975 11.12278 -13.23251      34.62872 
1 1 1 -16 10 13 o 196.9831 11.90169  119.6098       14.02115  0.000000       0.000000  119.6098       14.02115  ?        ?        196.9831 11.90169 ?              ?        
1 1 1 -16 10 14 o 79.51500 13.87082  19.66662       5.108140  22.45568       13.42037  19.19410       5.523932  80.15770 25.14879 78.87230 11.71056 1.285400       27.74164 
1 1 1 -16 10 15 o 64.80453 13.52078  1.415130       3.953701  36.78535       14.47990  -1.434339      4.109874  102.1221 24.09705 27.48692 12.27103 74.63521       27.04156 
1 1 1 -16 10 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 10 17 o 69.76215 10.45431  19.05429       4.158419  7.070859       7.500560  24.37235       4.996654  50.33172 18.69299 89.19258 9.367081 -38.86086      20.90861 
1 1 1 -16 10 18 o 128.5483 10.23369  50.95956       7.867644  0.000000       0.000000  50.95956       7.867644  ?        ?        128.5483 10.23369 ?              ?        
1 1 1 -16 10 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 10 20 f 64.25478 11.49784  13.27544       4.256209  0.000000       0.000000  13.27544       4.256209  ?        ?        64.25478 11.49784 ?              ?        
1 1 1 -16 10 21 o 81.99109 9.232781  20.82257       4.527365  0.000000       0.000000  20.82257       4.527365  ?        ?        81.99109 9.232781 ?              ?        
1 1 1 -16 10 22 o 95.19114 7.825244  26.53313       4.235853  36.41639       7.566980  22.02284       5.111810  106.7000 11.85802 83.68232 10.21397 23.01764       15.65049 
1 1 1 -16 10 23 o 178.1401 10.92316  101.6571       11.63741  101.6571       11.63741  0.000000       0.000000  178.1401 10.92316 ?        ?        ?              ?        
1 1 1 -16 10 24 o 31.64766 13.27032  1.493008       4.232450  1.493008       4.232450  0.000000       0.000000  31.64766 13.27032 ?        ?        ?              ?        
1 1 1 -16 10 25 o 73.97568 13.77232  19.51873       5.868938  19.51873       5.868938  0.000000       0.000000  73.97568 13.77232 ?        ?        ?              ?        
1 1 1 -16 10 26 o 54.30161 15.52641  11.59401       5.295619  11.59401       5.295619  0.000000       0.000000  54.30161 15.52641 ?        ?        ?              ?        
1 1 1 -16 11 1  o 45.69526 12.89650  3.314453       4.639579  6.371520       9.551313  2.370354       5.307860  53.30272 20.77733 38.08780 15.28336 15.21492       25.79300 
1 1 1 -16 11 2  o 260.7132 12.42767  217.5287       18.20508  202.4327       30.92309  225.5362       22.52167  251.2462 20.57961 270.1803 13.93800 -18.93413      24.85535 
1 1 1 -16 11 3  o 240.0162 11.49536  177.8438       15.74410  187.9505       26.85228  172.5492       19.43530  243.6514 18.42747 236.3810 13.74778 7.270416       22.99072 
1 1 1 -16 11 4  o 115.7343 10.51521  39.72425       6.734074  46.70713       12.48517  36.85940       7.997033  121.8710 17.12962 109.5976 12.20061 12.27348       21.03042 
1 1 1 -16 11 5  o 177.1825 11.21177  98.77734       10.80650  96.37838       19.72783  99.80578       12.91681  173.9861 18.95913 180.3789 11.97356 -6.392792      22.42353 
1 1 1 -16 11 6  o 138.9586 10.00655  56.07815       7.808822  71.26521       14.25806  49.57093       9.332998  150.9284 15.79586 126.9888 12.28880 23.93963       20.01309 
1 1 1 -16 11 7  o 167.8993 10.35021  79.56027       9.609890  110.5279       18.30464  67.77722       11.29109  187.5318 16.32074 148.2669 12.73343 39.26492       20.70041 
1 1 1 -16 11 8  o 132.6346 10.57148  53.16970       7.502731  59.04559       14.53568  51.03569       8.759834  136.2726 17.83530 128.9966 11.35458 7.275970       21.14295 
1 1 1 -16 11 9  o 81.93377 24.03624  23.12357       12.54538  23.12357       12.54538  0.000000       0.000000  81.93377 24.03624 ?        ?        ?              ?        
1 1 1 -16 11 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 11 11 o 81.91745 11.42955  20.66481       5.599533  0.000000       0.000000  20.66481       5.599533  ?        ?        81.91745 11.42955 ?              ?        
1 1 1 -16 11 12 o 128.3319 14.01557  46.61399       7.679499  67.46174       20.30758  43.13519       8.295519  138.4986 25.45498 118.1652 11.73837 20.33335       28.03114 
1 1 1 -16 11 13 o 109.6908 31.44493  46.74517       21.69395  46.74517       21.69395  0.000000       0.000000  109.6908 31.44493 ?        ?        ?              ?        
1 1 1 -16 11 14 o 142.6923 15.62168  75.13400       9.295745  59.55745       21.63606  78.66021       10.29430  125.6505 29.32624 159.7340 10.77589 -34.08348      31.24337 
1 1 1 -16 11 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 11 16 o 81.23679 14.19376  25.21135       4.969266  15.93115       15.61986  26.25638       5.241595  69.99942 26.75869 92.47414 9.477568 -22.47472      28.38753 
1 1 1 -16 11 17 o 40.93894 14.52430  4.835261       4.458642  0.000000       0.000000  4.835261       4.458642  ?        ?        40.93894 14.52430 ?              ?        
1 1 1 -16 11 18 o 104.3754 9.961887  33.72537       6.218504  33.72537       6.218504  0.000000       0.000000  104.3754 9.961887 ?        ?        ?              ?        
1 1 1 -16 11 19 o 40.86772 12.51650  5.366971       3.347015  5.366971       3.347015  0.000000       0.000000  40.86772 12.51650 ?        ?        ?              ?        
1 1 1 -16 11 20 o 128.7048 10.97134  52.29313       8.445020  52.29313       8.445020  0.000000       0.000000  128.7048 10.97134 ?        ?        ?              ?        
1 1 1 -16 11 21 o 25.64769 8.313785  -1.185641      1.916884  0.4857700      5.283899  -1.438950      2.057018  33.32711 14.42116 17.96828 8.276841 15.35883       16.62757 
1 1 1 -16 11 22 o 125.8219 5.996608  49.60528       4.502159  53.69186       6.404210  45.61227       6.330459  131.1562 8.164517 120.4876 8.785095 10.66856       11.99322 
1 1 1 -16 11 23 o 42.49733 15.40956  6.127110       5.048610  6.127110       5.048610  0.000000       0.000000  42.49733 15.40956 ?        ?        ?              ?        
1 1 1 -16 11 24 o 44.85223 14.00369  7.368220       4.166851  7.368220       4.166851  0.000000       0.000000  44.85223 14.00369 ?        ?        ?              ?        
1 1 1 -16 11 25 o 58.88187 14.93689  13.44703       5.268194  13.44703       5.268194  0.000000       0.000000  58.88187 14.93689 ?        ?        ?              ?        
1 1 1 -16 12 1  o 141.3410 12.03551  61.53427       10.17371  0.000000       0.000000  61.53427       10.17371  ?        ?        141.3410 12.03551 ?              ?        
1 1 1 -16 12 2  f 129.4549 9.794834  51.95025       7.273617  52.71589       12.14927  51.52251       9.080869  129.4920 15.68776 129.4178 11.73241 0.7423401E-01  19.58967 
1 1 1 -16 12 3  o 169.8543 10.38214  88.50780       9.964087  95.42758       17.42278  85.14454       12.14653  173.5630 16.78472 166.1456 12.22411 7.417374       20.76429 
1 1 1 -16 12 4  o 240.8341 11.96747  186.1943       16.21783  176.9159       27.61081  191.0815       20.03892  233.6774 19.75678 247.9908 13.51116 -14.31337      23.93495 
1 1 1 -16 12 5  o 149.3888 11.13181  70.50227       9.127658  69.84016       16.46022  70.79629       10.96857  147.3151 18.68281 151.4625 12.10873 -4.147415      22.26362 
1 1 1 -16 12 6  o 139.5826 10.44014  60.79759       8.264065  62.06808       14.15268  60.14027       10.17981  139.6540 16.94490 139.5112 12.20068 0.1428375      20.88028 
1 1 1 -16 12 7  o 112.1202 11.29767  38.69597       7.575634  0.000000       0.000000  38.69597       7.575634  ?        ?        112.1202 11.29767 ?              ?        
1 1 1 -16 12 8  o 41.15452 11.49687  3.839167       3.715545  -1.876609      9.028436  5.004592       4.076778  41.17689 18.29773 41.13215 13.92500 0.4474258E-01  22.99375 
1 1 1 -16 12 9  o 111.3695 11.57527  38.31554       7.709809  0.000000       0.000000  38.31554       7.709809  ?        ?        111.3695 11.57527 ?              ?        
1 1 1 -16 12 10 o 120.7264 11.11120  42.77776       7.119928  54.53033       14.36007  38.94684       8.198633  129.4570 18.54747 111.9957 12.24035 17.46128       22.22240 
1 1 1 -16 12 11 o 124.8949 20.08818  51.65948       15.00485  51.65948       15.00485  0.000000       0.000000  124.8949 20.08818 ?        ?        ?              ?        
1 1 1 -16 12 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 12 13 o 78.28807 11.90658  19.08212       5.574796  0.000000       0.000000  19.08212       5.574796  ?        ?        78.28807 11.90658 ?              ?        
1 1 1 -16 12 14 o 99.37860 16.39329  31.82953       6.034990  39.22896       20.42938  31.12207       6.316905  98.43401 31.05021 100.3232 10.52826 -1.889183      32.78658 
1 1 1 -16 12 15 o 50.58465 12.01567  8.315399       3.581143  0.000000       0.000000  8.315399       3.581143  ?        ?        50.58465 12.01567 ?              ?        
1 1 1 -16 12 16 o 49.65977 14.72284  4.467334       4.578125  6.871678       16.02657  4.253706       4.777183  59.38179 25.39683 39.93775 14.90132 19.44405       29.44568 
1 1 1 -16 12 17 o 66.72996 14.43529  16.18304       4.664540  4.921772       19.27301  16.88372       4.807465  60.07151 26.71211 73.38840 10.95323 -13.31690      28.87057 
1 1 1 -16 12 18 o 50.15685 15.35245  8.491894       5.036399  8.491894       5.036399  0.000000       0.000000  50.15685 15.35245 ?        ?        ?              ?        
1 1 1 -16 12 19 o 83.13406 12.37665  22.34366       6.153590  22.34366       6.153590  0.000000       0.000000  83.13406 12.37665 ?        ?        ?              ?        
1 1 1 -16 12 20 o 34.17587 14.15390  1.999299       4.729454  1.999299       4.729454  0.000000       0.000000  34.17587 14.15390 ?        ?        ?              ?        
1 1 1 -16 12 21 o 64.32384 8.524066  12.82835       2.922188  17.43970       5.536048  11.04727       3.440543  70.82700 13.56329 57.82068 10.32840 13.00631       17.04813 
1 1 1 -16 12 22 o 43.58632 15.36845  6.815131       4.984578  6.815131       4.984578  0.000000       0.000000  43.58632 15.36845 ?        ?        ?              ?        
1 1 1 -16 12 23 o 26.49549 12.17420  -1.619988      4.412491  -1.619988      4.412491  0.000000       0.000000  26.49549 12.17420 ?        ?        ?              ?        
1 1 1 -16 13 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 13 2  o 129.3564 11.82720  51.79316       9.149901  0.000000       0.000000  51.79316       9.149901  ?        ?        129.3564 11.82720 ?              ?        
1 1 1 -16 13 3  f 64.85869 15.07506  13.78351       5.736421  0.000000       0.000000  13.78351       5.736421  ?        ?        64.85869 15.07506 ?              ?        
1 1 1 -16 13 4  o 169.7310 9.713720  91.16000       9.661656  85.34428       14.93225  95.34811       12.67165  164.1454 15.21074 175.3167 12.08547 -11.17133      19.42744 
1 1 1 -16 13 5  o 135.5942 10.65072  58.43701       7.924492  57.57137       14.26626  58.82329       9.529944  133.3101 17.89372 137.8782 11.55709 -4.568100      21.30145 
1 1 1 -16 13 6  o 121.3360 11.00687  43.46791       7.053356  54.50197       14.28926  39.91334       8.110271  129.2721 18.48240 113.3999 11.95849 15.87223       22.01374 
1 1 1 -16 13 7  o 56.74508 12.64943  10.58019       4.466710  8.609229       9.152734  11.19634       5.117486  55.08186 20.61135 58.40829 14.66984 -3.326435      25.29885 
1 1 1 -16 13 8  o 156.4172 9.963278  72.50972       8.895825  93.64778       15.68080  62.47818       10.80238  171.4683 15.29108 141.3662 12.77696 30.10208       19.92656 
1 1 1 -16 13 9  o 40.09068 12.31179  1.048311       4.423683  0.000000       10.43934  1.277750       4.883845  45.72186 20.01974 34.45950 14.33636 11.26236       24.62358 
1 1 1 -16 13 10 o 81.64594 12.39952  27.15373       5.340750  11.85774       10.99323  31.87926       6.110292  61.55573 22.67468 101.7361 10.04247 -40.18040      24.79903 
1 1 1 -16 13 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 13 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 13 13 o 123.6197 22.22074  54.51350       15.82436  54.51350       15.82436  0.000000       0.000000  123.6197 22.22074 ?        ?        ?              ?        
1 1 1 -16 13 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 13 15 o 48.25291 14.00540  5.597441       3.702003  -1.504031      17.86364  5.916115       3.784154  53.76651 24.62736 42.73930 13.34532 11.02721       28.01079 
1 1 1 -16 13 16 o 154.4931 7.611466  75.93510       6.963274  81.79499       9.484994  69.08496       10.25515  161.7009 9.807953 147.2852 11.64224 14.41565       15.22293 
1 1 1 -16 13 17 o 78.79111 9.066357  19.96035       4.032484  28.80096       6.188667  13.43743       5.315903  95.10565 10.88039 62.47656 14.50560 32.62909       18.13271 
1 1 1 -16 13 18 o 121.5097 10.32496  47.14390       7.503191  0.000000       0.000000  47.14390       7.503191  ?        ?        121.5097 10.32496 ?              ?        
1 1 1 -16 13 19 o 35.02651 9.317542  3.377943       2.493148  4.237044       4.503412  2.998277       2.993787  37.85961 14.39298 32.19342 11.83675 5.666195       18.63508 
1 1 1 -16 13 20 o 46.74355 9.555848  6.688130       2.551991  11.08522       5.095714  5.216080       2.948381  54.53531 15.10511 38.95179 11.70865 15.58352       19.11170 
1 1 1 -16 13 21 o 99.29582 12.07443  33.94603       7.170408  33.94603       7.170408  0.000000       0.000000  99.29582 12.07443 ?        ?        ?              ?        
1 1 1 -16 14 1  o 120.2932 10.77762  47.40209       7.221049  42.45610       12.29299  50.00783       8.922717  113.8233 18.05843 126.7631 11.76950 -12.93978      21.55523 
1 1 1 -16 14 2  o 65.18398 21.17914  14.44498       9.452623  14.44498       9.452623  0.000000       0.000000  65.18398 21.17914 ?        ?        ?              ?        
1 1 1 -16 14 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 14 4  o 153.5968 11.76492  73.49304       10.80730  0.000000       0.000000  73.49304       10.80730  ?        ?        153.5968 11.76492 ?              ?        
1 1 1 -16 14 5  o 25.98653 12.46824  -7.395350      5.595518  0.000000       0.000000  -7.395350      5.595518  ?        ?        25.98653 12.46824 ?              ?        
1 1 1 -16 14 6  o 166.0977 10.52250  90.31258       9.931425  80.26142       16.21645  96.34507       12.56307  156.6097 17.31374 175.5857 11.96356 -18.97598      21.04500 
1 1 1 -16 14 7  o 92.32816 12.31405  26.74561       6.799571  0.000000       0.000000  26.74561       6.799571  ?        ?        92.32816 12.31405 ?              ?        
1 1 1 -16 14 8  o 37.16105 15.14029  2.276156       5.298467  0.000000       0.000000  2.276156       5.298467  ?        ?        37.16105 15.14029 ?              ?        
1 1 1 -16 14 9  o 37.20214 11.15088  1.872323       3.893979  -11.83978      10.73017  3.952049       4.178860  36.27609 17.36820 38.12819 13.98979 -1.852093      22.30176 
1 1 1 -16 14 10 o 64.02546 13.97645  13.24933       5.010353  15.88728       11.58598  12.64251       5.556821  66.77253 23.44013 61.27839 15.22910 5.494144       27.95291 
1 1 1 -16 14 11 o 51.44959 13.99756  8.828158       4.421600  0.000000       0.000000  8.828158       4.421600  ?        ?        51.44959 13.99756 ?              ?        
1 1 1 -16 14 12 o 75.22353 12.25072  15.38592       4.779120  30.93439       10.26674  11.08478       5.399829  93.48145 19.01111 56.96561 15.45633 36.51584       24.50144 
1 1 1 -16 14 13 o 65.99563 13.58317  14.58247       5.182475  0.000000       0.000000  14.58247       5.182475  ?        ?        65.99563 13.58317 ?              ?        
1 1 1 -16 14 14 o 62.40487 23.70373  14.71804       12.20776  14.71804       12.20776  0.000000       0.000000  62.40487 23.70373 ?        ?        ?              ?        
1 1 1 -16 14 15 f 110.6945 11.49258  39.55563       7.608342  39.55563       7.608342  0.000000       0.000000  110.6945 11.49258 ?        ?        ?              ?        
1 1 1 -16 14 16 o 71.07783 8.519420  17.16510       3.429374  14.70583       5.251176  18.99398       4.528426  64.98096 13.93056 77.17469 9.811291 -12.19373      17.03884 
1 1 1 -16 14 17 o 93.66808 8.345753  28.41501       4.559250  38.43335       7.002143  21.04161       6.007130  108.4171 10.79908 78.91904 12.72738 29.49805       16.69151 
1 1 1 -16 14 18 o 66.11195 9.265209  13.83344       3.501588  22.88329       6.027561  9.223568       4.301949  81.93298 12.30089 50.29092 13.85873 31.64206       18.53042 
1 1 1 -16 14 19 o 44.45478 11.26501  6.935526       2.998701  0.000000       0.000000  6.935526       2.998701  ?        ?        44.45478 11.26501 ?              ?        
1 1 1 -16 15 1  o 112.8170 10.55584  42.02122       6.884377  37.32184       10.79375  45.24396       8.938513  106.0932 17.01135 119.5408 12.50268 -13.44758      21.11168 
1 1 1 -16 15 2  o 66.64636 13.50892  13.13573       5.414062  23.80833       10.03987  8.759602       6.428918  81.46511 20.59543 51.82762 17.48690 29.63749       27.01783 
1 1 1 -16 15 3  f 130.6257 9.868099  51.59749       7.457796  69.04651       12.65844  42.32091       9.229726  146.1903 14.47822 115.0611 13.41263 31.12914       19.73620 
1 1 1 -16 15 4  o 40.41914 11.80902  2.983061       4.342569  -0.7498747     8.804914  4.182941       4.991936  40.79582 18.10186 40.04245 15.17017 0.7533722      23.61803 
1 1 1 -16 15 5  o 33.88886 15.92865  -6.673416      8.248256  -6.673416      8.248256  0.000000       0.000000  33.88886 15.92865 ?        ?        ?              ?        
1 1 1 -16 15 6  o 119.2671 11.76275  44.99364       8.390270  0.000000       0.000000  44.99364       8.390270  ?        ?        119.2671 11.76275 ?              ?        
1 1 1 -16 15 7  o 122.1352 11.69027  47.27041       8.539092  0.000000       0.000000  47.27041       8.539092  ?        ?        122.1352 11.69027 ?              ?        
1 1 1 -16 15 8  o 52.63420 20.08223  8.597775       8.787244  8.597775       8.787244  0.000000       0.000000  52.63420 20.08223 ?        ?        ?              ?        
1 1 1 -16 15 9  o 68.04518 24.83314  18.20365       13.14211  18.20365       13.14211  0.000000       0.000000  68.04518 24.83314 ?        ?        ?              ?        
1 1 1 -16 15 10 o 32.17960 13.69631  0.8618554      4.620421  0.000000       0.000000  0.8618554      4.620421  ?        ?        32.17960 13.69631 ?              ?        
1 1 1 -16 15 11 f 64.76942 13.18730  14.17822       4.934635  0.000000       0.000000  14.17822       4.934635  ?        ?        64.76942 13.18730 ?              ?        
1 1 1 -16 15 12 o 55.45681 12.69568  11.53952       4.607996  8.843778       9.530820  12.36191       5.264155  51.71702 20.57117 59.19660 14.88450 -7.479584      25.39136 
1 1 1 -16 15 13 o 40.06457 10.28143  5.096790       3.264180  3.022487       5.116482  6.520528       4.238873  36.57787 14.88755 43.55127 14.18423 -6.973392      20.56287 
1 1 1 -16 15 14 o 52.50513 9.169362  9.480977       2.833587  11.05292       4.416878  8.381511       3.693931  55.96899 13.37734 49.04127 12.54415 6.927727       18.33872 
1 1 1 -16 15 15 o 37.69794 14.23517  4.481818       4.386392  4.481818       4.386392  0.000000       0.000000  37.69794 14.23517 ?        ?        ?              ?        
1 1 1 -16 15 16 o 68.38438 13.11880  16.72476       5.170171  16.72476       5.170171  0.000000       0.000000  68.38438 13.11880 ?        ?        ?              ?        
1 1 1 -16 15 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 16 1  o 44.40386 11.19544  5.801854       4.418525  -4.142831      7.962292  10.22704       5.311390  34.69670 16.08838 54.11102 15.57290 -19.41432      22.39087 
1 1 1 -16 16 2  o 57.94349 12.05703  12.95197       4.883438  4.913301       8.685439  16.66800       5.905264  46.21377 19.16348 69.67320 14.63725 -23.45943      24.11406 
1 1 1 -16 16 3  o 131.6971 11.83307  55.92195       9.320084  0.000000       0.000000  55.92195       9.320084  ?        ?        131.6971 11.83307 ?              ?        
1 1 1 -16 16 4  o 51.72869 12.32662  9.443183       4.403407  8.010668       7.992822  10.06744       5.276335  49.91661 19.12722 53.54077 15.55415 -3.624153      24.65324 
1 1 1 -16 16 5  o 48.34513 12.17517  1.634987       4.163826  19.02757       9.423625  -2.584329      4.641486  69.66354 20.93089 27.02672 12.44335 42.63683       24.35034 
1 1 1 -16 16 6  o 78.13255 12.90874  20.65063       5.553442  29.03849       10.23072  17.14665       6.612430  87.11440 20.05226 69.15069 16.26190 17.96371       25.81749 
1 1 1 -16 16 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 16 8  o 45.77590 16.16120  7.206093       5.513779  0.000000       0.000000  7.206093       5.513779  ?        ?        45.77590 16.16120 ?              ?        
1 1 1 -16 16 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 16 10 o 76.85442 13.80604  20.75517       6.112527  0.000000       0.000000  20.75517       6.112527  ?        ?        76.85442 13.80604 ?              ?        
1 1 1 -16 16 11 o 36.83737 13.42422  4.363728       3.838420  0.000000       0.000000  4.363728       3.838420  ?        ?        36.83737 13.42422 ?              ?        
1 1 1 -16 16 12 o 35.05824 8.970209  2.996698       2.357767  6.847610       4.225557  1.255725       2.841176  43.38269 14.16352 26.73380 11.01151 16.64889       17.94042 
1 1 1 -16 16 13 o 45.46702 11.92070  3.947700       2.911685  17.42598       9.040469  2.387778       3.075567  60.91111 20.73578 30.02294 11.76603 30.88817       23.84139 
1 1 1 -16 16 14 o 34.39591 9.402698  3.833355       2.662336  -2.392704      6.951122  4.903703       2.882111  31.54862 14.76254 37.24320 11.64947 -5.694586      18.80540 
1 1 1 -16 17 1  o 46.68943 12.79012  7.408326       4.631408  8.767982       9.332491  6.964052       5.334680  49.13516 20.06469 44.24371 15.86685 4.891453       25.58025 
1 1 1 -16 17 2  o 38.79603 10.68347  4.175484       3.672818  1.751911       5.075381  6.839974       5.321665  33.67189 14.34368 43.92017 15.83682 -10.24828      21.36694 
1 1 1 -16 17 3  o 26.81281 9.035323  -4.624996      3.862428  -8.665485      6.923404  -2.799246      4.653967  27.43878 13.33473 26.18685 12.19562 1.251930       18.07065 
1 1 1 -16 17 4  o 41.53918 12.11705  4.766114       4.305173  6.004907       9.013031  4.399920       4.900349  44.94989 19.13038 38.12846 14.87684 6.821434       24.23411 
1 1 1 -16 17 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 17 6  o 47.14053 18.83675  8.422153       8.025985  8.422153       8.025985  0.000000       0.000000  47.14053 18.83675 ?        ?        ?              ?        
1 1 1 -16 17 7  o 41.36037 14.57878  6.159208       4.485141  0.000000       0.000000  6.159208       4.485141  ?        ?        41.36037 14.57878 ?              ?        
1 1 1 -16 17 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -16 17 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 0  1  o 684.2209 45.05896  1507.282       169.5920  1008.745       230.9825  2090.355       249.7997  550.2583 73.93999 818.1837 51.51810 -0.000000      0.000000 
1 1 1 -15 0  2  o 47.28437 11.09339  10.54554       3.962675  14.90640       4.598639  -2.031430      7.809649  67.20586 12.78655 27.36289 18.13166 -0.000000      0.000000 
1 1 1 -15 0  3  o 97.99135 11.00007  29.44926       5.797695  24.65814       7.269293  37.82421       9.610923  86.88704 15.44384 109.0957 15.66825 -0.000000      0.000000 
1 1 1 -15 0  4  o 250.7811 21.65422  198.3432       31.18164  200.9944       44.15772  195.7063       44.03754  252.6185 30.39289 248.9437 30.85276 -0.000000      0.000000 
1 1 1 -15 0  5  o 272.7963 23.76951  235.3934       37.18629  240.8356       52.70152  229.9973       52.47789  276.2659 33.16166 269.3268 34.06263 -0.000000      0.000000 
1 1 1 -15 0  6  o 255.1744 22.32612  205.8322       32.63262  213.6139       46.21837  198.0967       46.08092  260.5198 30.79516 249.8290 32.33390 -0.000000      0.000000 
1 1 1 -15 0  7  o 491.7322 62.09873  791.1701       174.7032  0.000000       0.000000  791.1701       174.7032  491.7322 62.09873 491.7322 62.09873 -0.000000      0.000000 
1 1 1 -15 0  8  o 543.6812 51.19757  991.4758       156.9913  1078.311       222.0689  904.7188       221.9695  572.1471 67.34495 515.2151 77.13250 -0.000000      0.000000 
1 1 1 -15 0  9  o 214.7337 18.32485  145.1761       22.62093  146.7954       32.01194  143.5611       31.96975  216.0511 25.73903 213.4164 26.09028 -0.000000      0.000000 
1 1 1 -15 0  10 o 671.2495 94.69628  1621.019       358.3786  0.000000       0.000000  1621.019       358.3786  671.2495 94.69628 671.2495 94.69628 -0.000000      0.000000 
1 1 1 -15 0  11 o 83.81666 13.52594  22.64987       6.250658  0.000000       0.000000  22.64987       6.250658  83.81666 13.52594 83.81666 13.52594 -0.000000      0.000000 
1 1 1 -15 0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 0  13 o 281.4606 34.85083  254.8527       56.24734  0.000000       0.000000  254.8527       56.24734  281.4606 34.85083 281.4606 34.85083 -0.000000      0.000000 
1 1 1 -15 0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 0  15 o 71.53080 12.14301  16.62966       4.745255  0.000000       0.000000  16.62966       4.745255  71.53080 12.14301 71.53080 12.14301 -0.000000      0.000000 
1 1 1 -15 0  16 o 40.13783 17.85014  7.019500       4.535123  0.000000       0.000000  7.019500       4.535123  40.13783 17.85014 40.13783 17.85014 -0.000000      0.000000 
1 1 1 -15 0  17 o 466.2358 71.20200  836.3807       184.7923  0.000000       0.000000  836.3807       184.7923  466.2358 71.20200 466.2358 71.20200 -0.000000      0.000000 
1 1 1 -15 0  18 o 210.3043 26.27827  143.2551       31.65592  0.000000       0.000000  143.2551       31.65592  210.3043 26.27827 210.3043 26.27827 -0.000000      0.000000 
1 1 1 -15 0  19 o 359.3557 51.45984  471.2142       104.0207  0.000000       0.000000  471.2142       104.0207  359.3557 51.45984 359.3557 51.45984 -0.000000      0.000000 
1 1 1 -15 0  20 o 187.6192 23.50167  114.2994       25.25006  0.000000       0.000000  114.2994       25.25006  187.6192 23.50167 187.6192 23.50167 -0.000000      0.000000 
1 1 1 -15 0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 0  22 o 132.4248 17.37653  56.51543       13.10515  0.000000       0.000000  56.51543       13.10515  132.4248 17.37653 132.4248 17.37653 -0.000000      0.000000 
1 1 1 -15 0  23 o 60.17651 17.78193  13.60029       5.564376  0.000000       0.000000  13.60029       5.564376  60.17651 17.78193 60.17651 17.78193 -0.000000      0.000000 
1 1 1 -15 0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 0  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 0  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 0  28 o 152.5372 10.52997  72.13208       9.501027  0.000000       0.000000  72.13208       9.501027  152.5372 10.52997 152.5372 10.52997 -0.000000      0.000000 
1 1 1 -15 0  29 o 16.58990 10.89653  -0.3309520     2.723892  0.000000       0.000000  -0.3309520     2.723892  16.58990 10.89653 16.58990 10.89653 -0.000000      0.000000 
1 1 1 -15 0  30 o 50.20906 16.39936  10.13680       4.361752  0.000000       0.000000  10.13680       4.361752  50.20906 16.39936 50.20906 16.39936 -0.000000      0.000000 
1 1 1 -15 0  31 o 29.02316 15.75545  4.083661       3.848106  0.000000       0.000000  4.083661       3.848106  29.02316 15.75545 29.02316 15.75545 -0.000000      0.000000 
1 1 1 -15 0  32 o 29.59486 16.08716  4.424182       4.016766  0.000000       0.000000  4.424182       4.016766  29.59486 16.08716 29.59486 16.08716 -0.000000      0.000000 
1 1 1 -15 1  1  o 123.0428 10.44117  35.70264       6.024628  30.80114       6.540579  63.14433       15.47596  101.3441 10.79124 144.7415 17.87796 -43.39741      20.88235 
1 1 1 -15 1  2  o 405.8740 26.44475  485.5229       61.60059  429.6378       75.46268  597.1362       106.6454  373.7989 33.75576 437.9491 40.71667 -64.15015      52.88950 
1 1 1 -15 1  3  o 216.4276 13.21920  141.7281       17.01027  123.6742       23.96977  160.0446       24.14347  202.3849 19.80338 230.4704 17.51613 -28.08546      26.43840 
1 1 1 -15 1  4  o 352.0743 20.14195  378.1829       42.40882  374.0347       60.03223  382.3153       59.91818  350.1012 28.67112 354.0473 28.29769 -3.946136      40.28389 
1 1 1 -15 1  5  o 253.6251 15.50196  195.9041       23.13536  240.0453       33.14918  153.9855       32.30386  281.9548 19.65835 225.2954 23.97484 56.65939       31.00393 
1 1 1 -15 1  6  o 33.18525 9.182992  1.512535       2.632220  3.494736       4.231151  0.2610527      3.361995  38.31091 14.07399 28.05959 11.79967 10.25132       18.36598 
1 1 1 -15 1  7  o 94.59634 6.456528  27.01572       3.620391  28.69402       4.905069  25.00725       5.365924  97.86417 8.380600 91.32851 9.824080 6.535667       12.91306 
1 1 1 -15 1  8  o 177.6678 13.85926  100.2747       13.47468  109.1674       16.52036  82.60058       23.29008  190.4805 14.50182 164.8550 23.62232 25.62555       27.71852 
1 1 1 -15 1  9  o 240.5988 16.36911  175.5565       22.24140  174.3734       27.26274  177.9108       38.45929  240.0689 18.98835 241.1287 26.66895 -1.059814      32.73821 
1 1 1 -15 1  10 o 270.0186 19.01934  225.3838       28.80177  228.3863       35.26944  219.3733       49.90138  274.0096 21.52219 266.0276 31.36459 7.982025       38.03869 
1 1 1 -15 1  11 o 136.1433 11.63777  56.62626       9.355033  66.02504       13.11794  46.89927       13.34501  147.9012 14.83021 124.3853 17.93922 23.51593       23.27555 
1 1 1 -15 1  12 o 96.58057 11.27352  27.41027       6.124997  42.33878       9.732396  17.61983       7.881568  118.4472 13.73880 74.71397 17.87776 43.73320       22.54704 
1 1 1 -15 1  13 o 109.0798 10.21206  35.62391       6.532021  46.50488       9.765134  26.81280       8.787380  124.1076 13.15629 94.05200 15.62230 30.05562       20.42411 
1 1 1 -15 1  14 o 114.6481 10.84949  40.16449       7.064157  53.49398       10.47752  29.05534       9.565154  133.0147 13.17081 96.28156 17.24457 36.73315       21.69897 
1 1 1 -15 1  15 o 279.9813 23.64347  254.3648       39.33851  285.6647       55.73592  223.2949       55.53076  298.5632 31.21422 261.3994 35.52079 37.16382       47.28694 
1 1 1 -15 1  16 o 131.0742 16.07611  52.51525       12.60214  52.51525       12.60214  0.000000       0.000000  131.0742 16.07611 ?        ?        ?              ?        
1 1 1 -15 1  17 o 179.0130 14.66064  99.99978       15.69518  99.72380       22.27517  100.2719       22.11833  178.7295 20.83908 179.2964 20.62692 -0.5669861     29.32128 
1 1 1 -15 1  18 o 128.5931 14.68787  50.72079       11.29596  0.000000       0.000000  50.72079       11.29596  ?        ?        128.5931 14.68787 ?              ?        
1 1 1 -15 1  19 o 240.3854 20.87825  194.0656       29.83901  216.3500       42.28206  171.9559       42.11590  255.7686 27.64156 225.0022 31.29774 30.76645       41.75649 
1 1 1 -15 1  20 o 149.1412 17.55299  69.75817       15.65651  0.000000       0.000000  69.75817       15.65651  ?        ?        149.1412 17.55299 ?              ?        
1 1 1 -15 1  21 o 40.16890 12.94246  4.864432       3.535063  0.000000       0.000000  4.864432       3.535063  ?        ?        40.16890 12.94246 ?              ?        
1 1 1 -15 1  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 1  23 o 102.1734 13.25613  32.45029       8.100295  0.000000       0.000000  32.45029       8.100295  ?        ?        102.1734 13.25613 ?              ?        
1 1 1 -15 1  24 o 90.04524 9.385938  24.77973       5.054576  24.77973       5.054576  0.000000       0.000000  90.04524 9.385938 ?        ?        ?              ?        
1 1 1 -15 1  25 o 104.0706 6.215547  33.03115       3.724243  33.23843       6.165657  32.91209       4.673055  104.0339 9.909648 104.1073 7.505395 -0.7337952E-01 12.43109 
1 1 1 -15 1  26 o 122.8730 7.580661  45.93462       5.570701  0.000000       0.000000  45.93462       5.570701  ?        ?        122.8730 7.580661 ?              ?        
1 1 1 -15 1  27 o 294.2310 9.518028  274.5801       16.70178  283.9784       24.70716  266.6715       22.66457  298.3465 13.84700 290.1154 13.06262 8.231049       19.03606 
1 1 1 -15 1  28 o 168.6680 6.660728  87.03864       6.658818  97.24689       10.29032  79.68486       8.733915  176.8582 9.728758 160.4777 9.100137 16.38052       13.32146 
1 1 1 -15 1  29 o 53.56597 9.076844  9.770227       2.807465  8.968149       4.636682  10.23449       3.527618  51.17207 14.49265 55.95987 10.93250 -4.787804      18.15369 
1 1 1 -15 1  30 o 133.1135 10.55466  56.98363       8.402578  56.98363       8.402578  0.000000       0.000000  133.1135 10.55466 ?        ?        ?              ?        
1 1 1 -15 1  31 o 32.74813 10.25061  0.6884871      3.297328  0.3980157      3.704125  1.797308       7.237103  27.77784 12.04711 37.71843 16.58816 -9.940598      20.50122 
1 1 1 -15 1  32 o 68.16335 13.46838  17.00943       5.295809  17.00943       5.295809  0.000000       0.000000  68.16335 13.46838 ?        ?        ?              ?        
1 1 1 -15 2  1  o 329.7080 19.14700  322.1320       35.98557  303.1570       44.05502  360.1758       62.38017  316.2774 23.29062 343.1387 30.39699 -26.86130      38.29399 
1 1 1 -15 2  2  o 396.9210 32.73439  496.2468       77.70486  499.8946       110.1622  492.6346       109.6223  398.3980 46.23481 395.4438 46.35194 2.954193       65.46877 
1 1 1 -15 2  3  o 297.4111 23.24753  268.0834       41.35046  268.0834       41.35046  0.000000       0.000000  297.4111 23.24753 ?        ?        ?              ?        
1 1 1 -15 2  4  o 249.6159 17.70342  192.3251       24.68301  198.2998       30.24173  180.4025       42.72021  256.2555 19.73272 242.9763 29.39836 13.27919       35.40684 
1 1 1 -15 2  5  o 234.1938 20.92557  168.2893       29.11892  190.6989       41.30985  146.1584       41.05209  250.0777 27.62056 218.3100 31.44238 31.76770       41.85114 
1 1 1 -15 2  6  o 93.35736 12.20102  30.91521       4.938586  33.20508       5.463129  20.67924       11.55051  105.2702 8.677402 81.44453 22.80707 23.82565       24.40205 
1 1 1 -15 2  7  o 123.0186 12.47725  50.03842       7.355853  53.52275       8.505251  39.69696       14.65272  133.5702 10.64710 112.4670 22.56915 21.10323       24.95450 
1 1 1 -15 2  8  o 155.4775 12.29148  75.24523       10.26175  78.45724       12.24116  67.65166       18.82161  161.5747 12.66784 149.3803 21.06770 12.19438       24.58296 
1 1 1 -15 2  9  o 175.5986 17.88714  107.0449       15.59632  123.4731       18.82640  71.10504       27.84583  202.3464 15.55699 148.8509 32.21458 53.49550       35.77428 
1 1 1 -15 2  10 o 189.8758 24.26296  121.8322       25.99649  185.3514       36.65817  57.57010       36.87194  245.9570 24.92098 133.7946 41.63783 112.1625       48.52591 
1 1 1 -15 2  11 o 220.7222 14.25221  143.8338       17.73887  135.4209       21.46682  161.9465       31.49809  211.4349 16.97636 230.0096 22.89771 -18.57468      28.50442 
1 1 1 -15 2  12 o 131.7765 8.990508  47.09886       6.312177  41.62501       7.244467  64.35517       12.86276  117.6633 10.29483 145.8897 14.74223 -28.22639      17.98102 
1 1 1 -15 2  13 o 290.5238 26.04341  273.3904       44.89012  311.1635       63.61681  235.9307       63.35244  312.1260 34.07969 268.9216 39.39049 43.20444       52.08681 
1 1 1 -15 2  14 o 221.5488 20.98278  158.8134       26.32598  200.5279       37.44949  118.0604       37.01543  253.8369 24.66862 189.2607 33.94949 64.57626       41.96556 
1 1 1 -15 2  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 2  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 2  17 f 53.82683 14.62491  9.151854       4.830590  0.000000       0.000000  9.151854       4.830590  ?        ?        53.82683 14.62491 ?              ?        
1 1 1 -15 2  18 o 122.0614 14.55795  45.72537       10.62735  0.000000       0.000000  45.72537       10.62735  ?        ?        122.0614 14.55795 ?              ?        
1 1 1 -15 2  19 o 256.8512 32.66949  227.5181       50.18457  0.000000       0.000000  227.5181       50.18457  ?        ?        256.8512 32.66949 ?              ?        
1 1 1 -15 2  20 o 63.46094 12.63661  12.76314       4.627497  0.000000       0.000000  12.76314       4.627497  ?        ?        63.46094 12.63661 ?              ?        
1 1 1 -15 2  21 o 21.44342 10.18729  -4.313474      3.545729  0.000000       0.000000  -4.313474      3.545729  ?        ?        21.44342 10.18729 ?              ?        
1 1 1 -15 2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 2  23 o 208.8067 11.23122  134.1599       14.02548  134.1599       14.02548  0.000000       0.000000  208.8067 11.23122 ?        ?        ?              ?        
1 1 1 -15 2  24 o 235.5990 7.153532  168.6855       10.02240  185.8358       15.19579  155.4808       13.33369  245.9689 10.32991 225.2290 9.898738 20.73993       14.30706 
1 1 1 -15 2  25 f 185.4062 6.530387  104.4992       7.142023  109.7093       11.16384  100.8895       9.292414  188.9793 9.877636 181.8331 8.544948 7.146286       13.06077 
1 1 1 -15 2  26 o 124.2177 10.39094  47.68650       7.719421  47.68650       7.719421  0.000000       0.000000  124.2177 10.39094 ?        ?        ?              ?        
1 1 1 -15 2  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 2  28 o 78.25742 11.93689  19.44761       5.586799  0.000000       0.000000  19.44761       5.586799  ?        ?        78.25742 11.93689 ?              ?        
1 1 1 -15 2  29 o 124.9806 7.129954  49.44778       5.202779  48.50755       8.239144  50.07135       6.709803  123.2380 11.17870 126.7232 8.853341 -3.485283      14.25991 
1 1 1 -15 2  30 o 51.38255 9.798492  9.476360       3.174078  11.70322       4.275599  6.742371       4.737501  58.47266 12.59811 44.29243 15.01098 14.18024       19.59698 
1 1 1 -15 2  31 o 52.06020 7.927059  8.607310       2.342204  12.76526       3.954317  6.360158       2.907020  61.21191 11.21492 42.90850 11.20618 18.30340       15.85412 
1 1 1 -15 2  32 o 55.97491 8.302408  13.48271       2.913699  3.599026       4.973278  18.64829       3.595364  35.66726 14.61549 76.28257 7.880816 -40.61531      16.60482 
1 1 1 -15 3  1  o 604.1721 37.65181  1142.330       103.9603  1213.530       246.0975  1126.864       114.6967  602.1666 68.33516 606.1777 31.63768 -4.011169      75.30363 
1 1 1 -15 3  2  o 299.1115 26.94454  278.6015       47.88492  243.5885       67.80172  313.4452       67.63757  279.5728 40.55081 318.6501 35.49177 -39.07733      53.88909 
1 1 1 -15 3  3  o 283.1289 20.21478  243.2407       27.91756  247.4883       60.79574  242.1057       31.42695  282.9808 35.92278 283.2770 18.55003 -0.2962036     40.42956 
1 1 1 -15 3  4  o 267.1139 19.31833  215.4745       30.86117  0.000000       0.000000  215.4745       30.86117  ?        ?        267.1139 19.31833 ?              ?        
1 1 1 -15 3  5  o 321.8801 36.77721  321.3560       70.79772  321.3560       70.79772  0.000000       0.000000  321.8801 36.77721 ?        ?        ?              ?        
1 1 1 -15 3  6  o 347.2752 28.38379  377.5617       58.94978  380.7920       83.56207  374.3613       83.17445  348.7854 40.05941 345.7650 40.22190 3.020447       56.76758 
1 1 1 -15 3  7  o 357.1315 28.26566  400.8699       60.31578  383.2442       85.50925  418.3236       85.09106  348.8755 40.98230 365.3875 38.93892 -16.51205      56.53131 
1 1 1 -15 3  8  o 322.3588 25.65871  325.0821       49.44935  315.3251       69.92897  334.8407       69.93492  317.2980 36.85051 327.4195 35.71439 -10.12146      51.31742 
1 1 1 -15 3  9  o 448.1196 39.42514  673.2164       105.6588  678.6707       149.7429  667.8083       149.1072  450.0306 55.63625 446.2085 55.87461 3.822144       78.85027 
1 1 1 -15 3  10 o 112.5862 11.98714  35.39996       7.075609  32.52992       8.088871  44.75111       14.60081  103.9139 13.01571 121.2584 20.13348 -17.34449      23.97428 
1 1 1 -15 3  11 o 90.24274 13.00275  24.55599       7.017682  24.55599       7.017682  0.000000       0.000000  90.24274 13.00275 ?        ?        ?              ?        
1 1 1 -15 3  12 o 361.8359 39.26213  463.2594       81.83087  538.4615       116.0798  388.9665       115.3760  398.6322 48.68982 325.0396 61.60650 73.59259       78.52426 
1 1 1 -15 3  13 o 360.1567 38.97404  465.9256       80.98869  535.9427       114.8349  396.6344       114.2380  394.7308 48.64369 325.5826 60.90725 69.14819       77.94807 
1 1 1 -15 3  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 3  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 3  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 3  17 o 138.5350 17.48015  59.39265       14.48275  0.000000       0.000000  59.39265       14.48275  ?        ?        138.5350 17.48015 ?              ?        
1 1 1 -15 3  18 o 113.0551 15.37789  39.41917       10.39760  0.000000       0.000000  39.41917       10.39760  ?        ?        113.0551 15.37789 ?              ?        
1 1 1 -15 3  19 o 76.18536 15.24803  18.54843       6.705081  0.000000       0.000000  18.54843       6.705081  ?        ?        76.18536 15.24803 ?              ?        
1 1 1 -15 3  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 3  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 3  22 o 91.77612 11.90234  25.95107       6.532937  0.000000       0.000000  25.95107       6.532937  ?        ?        91.77612 11.90234 ?              ?        
1 1 1 -15 3  23 o 149.9905 10.35740  68.99236       9.290965  68.99236       9.290965  0.000000       0.000000  149.9905 10.35740 ?        ?        ?              ?        
1 1 1 -15 3  24 o 199.9263 6.513290  120.6373       7.705285  132.6650       11.98623  112.1661       10.05917  208.1078 9.630475 191.7447 8.771873 16.36311       13.02658 
1 1 1 -15 3  25 o 45.12868 8.993147  5.416347       2.273320  9.531809       4.646709  4.121368       2.606559  53.93489 14.20765 36.32248 11.02948 17.61242       17.98629 
1 1 1 -15 3  26 o 144.8252 7.527813  63.86722       6.520174  0.000000       0.000000  63.86722       6.520174  ?        ?        144.8252 7.527813 ?              ?        
1 1 1 -15 3  27 o 115.7472 10.17630  41.63057       7.044442  41.63057       7.044442  0.000000       0.000000  115.7472 10.17630 ?        ?        ?              ?        
1 1 1 -15 3  28 o 77.58727 9.593389  18.76521       4.451525  0.000000       0.000000  18.76521       4.451525  ?        ?        77.58727 9.593389 ?              ?        
1 1 1 -15 3  29 o 65.32359 14.60313  14.77598       5.561778  14.77598       5.561778  0.000000       0.000000  65.32359 14.60313 ?        ?        ?              ?        
1 1 1 -15 3  30 o 83.45749 7.095893  21.95117       3.391549  24.11952       5.778122  20.81146       4.189099  85.76107 11.26549 81.15390 8.631076 4.607170       14.19179 
1 1 1 -15 3  31 o 39.63785 13.43147  5.515762       3.792955  0.000000       0.000000  5.515762       3.792955  ?        ?        39.63785 13.43147 ?              ?        
1 1 1 -15 4  1  o 446.0449 37.51931  641.5524       100.0765  631.5342       141.5530  651.5640       141.5062  442.2850 53.51438 449.8049 52.60234 -7.519928      75.03863 
1 1 1 -15 4  2  o 327.3678 16.79183  324.1152       32.28240  333.0791       50.99171  318.1192       41.70437  330.6719 25.78433 324.0637 21.51814 6.608215       33.58366 
1 1 1 -15 4  3  o 307.9324 20.27170  289.5787       32.54094  291.5775       64.28693  288.8901       37.73186  306.8929 35.02592 308.9719 20.41940 -2.078979      40.54340 
1 1 1 -15 4  4  o 314.4191 15.95310  295.5918       29.60572  327.5357       46.57675  273.9358       38.34982  328.2071 23.72875 300.6312 21.32962 27.57596       31.90621 
1 1 1 -15 4  5  o 436.3365 21.56811  585.0090       54.49344  589.9455       88.98760  582.0471       68.92927  436.2526 34.10713 436.4204 26.40902 -0.1677856     43.13621 
1 1 1 -15 4  6  o 405.0509 28.77237  504.3586       69.69980  504.3586       69.69980  0.000000       0.000000  405.0509 28.77237 ?        ?        ?              ?        
1 1 1 -15 4  7  o 225.6230 12.83753  154.8682       17.22880  142.5740       24.99633  165.9947       23.77958  216.8769 19.27155 234.3690 16.96515 -17.49214      25.67506 
1 1 1 -15 4  8  o 314.7316 22.10671  293.1690       37.07460  341.5724       73.13097  276.4257       43.01154  328.8891 37.17967 300.5741 23.92694 28.31497       44.21342 
1 1 1 -15 4  9  o 221.8718 10.77822  147.2686       14.09177  115.2448       18.99724  186.4463       21.01232  195.1565 16.27650 248.5870 14.13348 -53.43051      21.55643 
1 1 1 -15 4  10 o 316.8889 20.87150  323.9241       34.69569  289.5578       65.46098  337.3500       40.91548  301.4008 36.31548 332.3769 20.58308 -30.97614      41.74299 
1 1 1 -15 4  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 4  12 o 350.1220 43.17583  409.3832       90.40792  409.3832       90.40792  0.000000       0.000000  350.1220 43.17583 ?        ?        ?              ?        
1 1 1 -15 4  13 o 215.1852 16.79614  143.9551       21.59652  135.9859       30.25036  152.2393       30.84243  208.9538 24.20662 221.4166 23.29121 -12.46283      33.59227 
1 1 1 -15 4  14 o 205.5351 23.64532  132.0443       29.06548  132.0443       29.06548  0.000000       0.000000  205.5351 23.64532 ?        ?        ?              ?        
1 1 1 -15 4  15 o 96.47639 25.45335  30.56908       14.89895  0.000000       0.000000  30.56908       14.89895  ?        ?        96.47639 25.45335 ?              ?        
1 1 1 -15 4  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 4  17 o 159.5523 21.67814  80.63111       20.68576  0.000000       0.000000  80.63111       20.68576  ?        ?        159.5523 21.67814 ?              ?        
1 1 1 -15 4  18 o 214.0358 26.67578  151.0503       34.14679  0.000000       0.000000  151.0503       34.14679  ?        ?        214.0358 26.67578 ?              ?        
1 1 1 -15 4  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 4  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 4  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 4  22 o 214.4143 11.54631  141.6199       14.80618  141.6199       14.80618  0.000000       0.000000  214.4143 11.54631 ?        ?        ?              ?        
1 1 1 -15 4  23 o 219.0298 11.89295  148.5332       15.57899  148.5332       15.57899  0.000000       0.000000  219.0298 11.89295 ?        ?        ?              ?        
1 1 1 -15 4  24 o 90.43805 6.510310  24.52403       3.458041  27.65135       5.549567  22.53903       4.421329  94.92561 9.775284 85.95049 8.601183 8.975121       13.02062 
1 1 1 -15 4  25 o 122.6572 6.850608  45.80343       4.989097  54.27896       7.437169  38.86843       6.727399  132.9885 9.350767 112.3258 10.01431 20.66267       13.70122 
1 1 1 -15 4  26 o 116.0533 10.23762  41.72313       7.105631  41.72313       7.105631  0.000000       0.000000  116.0533 10.23762 ?        ?        ?              ?        
1 1 1 -15 4  27 o 81.67912 9.747270  20.72314       4.761462  0.000000       0.000000  20.72314       4.761462  ?        ?        81.67912 9.747270 ?              ?        
1 1 1 -15 4  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 4  29 o 49.73510 15.27270  8.714798       4.979605  8.714798       4.979605  0.000000       0.000000  49.73510 15.27270 ?        ?        ?              ?        
1 1 1 -15 4  30 o 70.40378 8.306064  16.45581       3.406117  18.73570       5.213348  14.75781       4.499138  75.02560 11.61879 65.78196 11.87293 9.243645       16.61213 
1 1 1 -15 4  31 o 28.51009 8.299793  1.642327       2.254438  0.9609575      3.693800  2.046810       2.845984  28.42047 12.17481 28.59970 11.28363 -0.1792316     16.59959 
1 1 1 -15 5  1  o 147.3048 10.48282  67.11105       8.980375  52.00163       13.17706  80.21526       12.27157  131.2555 16.78628 163.3540 12.56100 -32.09848      20.96563 
1 1 1 -15 5  2  o 303.4319 21.19687  263.7601       34.20677  328.8313       68.69108  242.3023       39.44559  324.8065 35.36139 282.0573 23.38378 42.74915       42.39374 
1 1 1 -15 5  3  o 147.8490 10.85054  66.92566       9.418672  79.65785       13.12961  53.42717       13.51895  162.6985 13.49342 132.9994 16.99601 29.69919       21.70107 
1 1 1 -15 5  4  o 88.24228 9.930390  25.45657       4.649643  28.58628       5.747265  19.52752       7.910470  97.60188 9.845931 78.88268 17.24843 18.71920       19.86078 
1 1 1 -15 5  5  o 278.5163 14.02367  233.4778       23.09641  248.2823       35.86307  222.9859       30.19092  285.7498 20.98530 271.2827 18.60835 14.46707       28.04734 
1 1 1 -15 5  6  o 353.2123 30.13200  386.9473       63.65171  386.9473       63.65171  0.000000       0.000000  353.2123 30.13200 ?        ?        ?              ?        
1 1 1 -15 5  7  o 265.1508 14.28771  217.2438       22.21026  194.3060       33.82560  234.6282       29.44763  252.1135 22.43381 278.1882 17.69968 -26.07465      28.57542 
1 1 1 -15 5  8  o 314.5966 22.35960  328.5187       35.10657  274.2886       69.68737  346.9623       40.64030  291.8488 39.92545 337.3443 20.14360 -45.49551      44.71920 
1 1 1 -15 5  9  o 408.2254 28.94261  570.3416       56.93155  487.2480       118.0699  595.5135       64.98520  377.2479 52.33185 439.2030 24.74018 -61.95511      57.88522 
1 1 1 -15 5  10 o 208.4298 16.30324  131.9227       20.32263  0.000000       0.000000  131.9227       20.32263  ?        ?        208.4298 16.30324 ?              ?        
1 1 1 -15 5  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 5  12 o 296.1311 20.14073  269.9091       35.67020  0.000000       0.000000  269.9091       35.67020  ?        ?        296.1311 20.14073 ?              ?        
1 1 1 -15 5  13 o 102.7572 16.41467  32.27107       10.08767  0.000000       0.000000  32.27107       10.08767  ?        ?        102.7572 16.41467 ?              ?        
1 1 1 -15 5  14 o 187.3732 13.39951  108.6633       14.39257  107.9264       23.95579  109.0796       18.00419  185.9873 21.53678 188.7591 15.94848 -2.771774      26.79901 
1 1 1 -15 5  15 o 248.7526 18.51048  191.8543       27.53795  0.000000       0.000000  191.8543       27.53795  ?        ?        248.7526 18.51048 ?              ?        
1 1 1 -15 5  16 o 178.9630 12.55817  101.4134       13.00680  90.59802       20.48891  108.7142       16.83381  169.8412 20.17110 188.0849 14.96519 -18.24365      25.11633 
1 1 1 -15 5  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 5  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 5  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 5  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 5  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 5  22 o 172.4405 10.52424  91.29549       10.85367  91.29549       10.85367  0.000000       0.000000  172.4405 10.52424 ?        ?        ?              ?        
1 1 1 -15 5  23 o 138.4001 17.97146  62.17801       14.87531  0.000000       0.000000  62.17801       14.87531  ?        ?        138.4001 17.97146 ?              ?        
1 1 1 -15 5  24 o 45.78820 9.879749  6.679183       2.626088  0.000000       0.000000  6.679183       2.626088  ?        ?        45.78820 9.879749 ?              ?        
1 1 1 -15 5  25 o 99.09885 11.98326  26.97045       5.372987  24.03969       5.857902  42.50621       13.48709  87.91960 11.14064 110.2781 21.21980 -22.35848      23.96652 
1 1 1 -15 5  26 o 79.41600 8.277788  20.48793       3.617298  18.53387       5.995189  21.60654       4.536002  75.10690 13.85731 83.72510 9.058812 -8.618202      16.55558 
1 1 1 -15 5  27 f 136.4104 11.33582  58.88444       9.247975  58.88444       9.247975  0.000000       0.000000  136.4104 11.33582 ?        ?        ?              ?        
1 1 1 -15 5  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 5  29 o 71.85262 8.109634  16.13173       3.312783  22.59331       5.449358  12.34384       4.172286  83.35239 10.93153 60.35286 11.98192 22.99952       16.21927 
1 1 1 -15 5  30 o 64.90491 8.466567  14.30822       3.054109  14.96595       5.200229  13.96190       3.773452  64.27958 13.92933 65.53023 9.628328 -1.250648      16.93313 
1 1 1 -15 5  31 o 89.58528 12.04929  28.05980       6.455718  28.05980       6.455718  0.000000       0.000000  89.58528 12.04929 ?        ?        ?              ?        
1 1 1 -15 6  1  o 155.2353 17.79043  73.02367       16.51670  73.02367       16.51670  0.000000       0.000000  155.2353 17.79043 ?        ?        ?              ?        
1 1 1 -15 6  2  o 286.1551 17.65911  265.2336       22.27437  230.4194       52.89075  272.7394       24.55840  271.4998 32.57346 300.8105 13.65089 -29.31073      35.31823 
1 1 1 -15 6  3  o 146.1113 10.75898  60.97130       8.847760  74.93859       16.02186  54.84297       10.61275  157.3074 17.03011 134.9151 13.15289 22.39233       21.51797 
1 1 1 -15 6  4  o 216.5173 9.835751  138.9681       12.58782  157.4438       19.72137  126.2661       16.35202  228.3773 14.43903 204.6574 13.35973 23.71985       19.67150 
1 1 1 -15 6  5  o 237.5883 11.34967  172.3105       15.07238  166.7291       26.28885  175.0436       18.39621  234.1675 18.77149 241.0091 12.76288 -6.841675      22.69933 
1 1 1 -15 6  6  o 80.32185 8.967887  20.14907       4.023876  21.33813       5.119550  18.22731       6.508504  84.25377 10.16006 76.38993 14.78057 7.863838       17.93577 
1 1 1 -15 6  7  f 227.5333 15.01694  151.8654       18.52883  174.8856       35.48683  143.2373       21.72541  237.8483 24.94715 217.2182 16.72343 20.63005       30.03387 
1 1 1 -15 6  8  o 100.4405 29.33450  32.39683       18.72266  32.39683       18.72266  0.000000       0.000000  100.4405 29.33450 ?        ?        ?              ?        
1 1 1 -15 6  9  o 176.6337 13.24357  93.63027       12.80033  99.74162       23.73300  91.12321       15.20078  179.8796 22.06096 173.3877 14.65890 6.491852       26.48715 
1 1 1 -15 6  10 o 311.9929 23.28539  335.9318       35.38776  268.0532       71.08163  358.2994       40.80386  282.5380 42.06628 341.4477 19.98162 -58.90970      46.57078 
1 1 1 -15 6  11 o 186.5513 22.06334  107.9547       24.61591  107.9547       24.61591  0.000000       0.000000  186.5513 22.06334 ?        ?        ?              ?        
1 1 1 -15 6  12 o 55.94965 14.83615  9.875302       5.045277  9.875302       5.045277  0.000000       0.000000  55.94965 14.83615 ?        ?        ?              ?        
1 1 1 -15 6  13 o 120.3657 9.788692  44.12692       7.039715  44.24746       10.18633  44.01671       9.739987  120.4756 14.13748 120.2557 13.54273 0.2199173      19.57738 
1 1 1 -15 6  14 o 35.01283 9.843069  2.014788       3.057205  1.844345       4.036816  2.244023       4.681559  33.63983 13.38565 36.38584 14.43497 -2.746010      19.68614 
1 1 1 -15 6  15 o 229.9811 16.74088  164.0538       20.95617  182.5653       39.38844  156.7449       24.74983  235.7735 27.93363 224.1888 18.45916 11.58476       33.48177 
1 1 1 -15 6  16 o 24.26250 10.12738  0.3710274      2.448581  0.3710274      2.448581  0.000000       0.000000  24.26250 10.12738 ?        ?        ?              ?        
1 1 1 -15 6  17 o 25.59118 11.10368  -0.4079807     3.149470  -0.4079807     3.149470  0.000000       0.000000  25.59118 11.10368 ?        ?        ?              ?        
1 1 1 -15 6  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 6  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 6  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 6  21 o 42.09875 11.62015  5.640017       3.021546  5.640017       3.021546  0.000000       0.000000  42.09875 11.62015 ?        ?        ?              ?        
1 1 1 -15 6  22 o 137.1057 10.08038  57.69525       8.265683  57.69525       8.265683  0.000000       0.000000  137.1057 10.08038 ?        ?        ?              ?        
1 1 1 -15 6  23 o 208.6146 11.72577  135.1934       14.62959  135.1934       14.62959  0.000000       0.000000  208.6146 11.72577 ?        ?        ?              ?        
1 1 1 -15 6  24 o 45.85657 8.493108  5.091156       2.126116  11.17080       4.509491  3.353439       2.410893  58.49621 13.20320 33.21693 10.68677 25.27927       16.98622 
1 1 1 -15 6  25 o 221.9632 12.30035  155.2581       16.32845  155.2581       16.32845  0.000000       0.000000  221.9632 12.30035 ?        ?        ?              ?        
1 1 1 -15 6  26 o 44.48447 14.36493  6.398044       4.352984  6.398044       4.352984  0.000000       0.000000  44.48447 14.36493 ?        ?        ?              ?        
1 1 1 -15 6  27 o 63.81403 13.44974  13.71467       4.971222  13.71467       4.971222  0.000000       0.000000  63.81403 13.44974 ?        ?        ?              ?        
1 1 1 -15 6  28 o 68.52522 13.88343  16.21860       5.494801  16.21860       5.494801  0.000000       0.000000  68.52522 13.88343 ?        ?        ?              ?        
1 1 1 -15 6  29 o 163.7439 11.70067  89.53089       11.45836  89.53089       11.45836  0.000000       0.000000  163.7439 11.70067 ?        ?        ?              ?        
1 1 1 -15 6  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 7  1  o 146.7535 14.32026  65.11171       12.56857  65.11171       12.56857  0.000000       0.000000  146.7535 14.32026 ?        ?        ?              ?        
1 1 1 -15 7  2  o 178.5916 13.33543  96.29928       14.24343  96.29928       14.24343  0.000000       0.000000  178.5916 13.33543 ?        ?        ?              ?        
1 1 1 -15 7  3  o 175.8377 12.47317  86.34997       11.89493  112.8835       23.33163  77.03142       13.82679  192.1035 20.30783 159.5720 14.48834 32.53151       24.94634 
1 1 1 -15 7  4  o 111.8579 9.481764  38.29190       6.220691  29.83379       8.813694  46.68770       8.781167  99.25915 14.84708 124.4567 11.79744 -25.19755      18.96353 
1 1 1 -15 7  5  o 223.0878 12.53287  153.0784       14.99920  148.1891       28.07373  155.0317       17.74406  219.6382 21.37204 226.5373 13.09685 -6.899078      25.06575 
1 1 1 -15 7  6  o 269.7508 22.42155  224.4587       36.17218  224.4587       36.17218  0.000000       0.000000  269.7508 22.42155 ?        ?        ?              ?        
1 1 1 -15 7  7  o 154.6082 13.61285  68.06676       9.601213  81.63731       23.71461  65.40623       10.50028  162.0198 24.47382 147.1966 11.92771 14.82320       27.22569 
1 1 1 -15 7  8  o 48.56005 14.06699  3.965718       4.357741  0.6541644      14.24933  4.307391       4.577031  56.21145 23.99166 40.90866 14.69423 15.30280       28.13397 
1 1 1 -15 7  9  o 261.1200 13.94760  206.9741       21.78140  0.000000       0.000000  206.9741       21.78140  ?        ?        261.1200 13.94760 ?              ?        
1 1 1 -15 7  10 o 228.9291 14.92327  160.0216       16.23391  167.0856       36.70294  158.3036       18.10073  229.4794 26.74305 228.3789 13.25238 1.100433       29.84654 
1 1 1 -15 7  11 o 257.6505 17.58625  216.6244       20.24410  199.2091       47.57658  220.4746       22.37026  246.2201 32.30899 269.0809 13.90087 -22.86078      35.17251 
1 1 1 -15 7  12 o 162.7295 11.82646  84.16571       9.939437  76.03222       19.31213  87.09651       11.59272  155.9622 20.70449 169.4968 11.43609 -13.53459      23.65291 
1 1 1 -15 7  13 o 194.8059 12.20807  115.4847       14.22314  0.000000       0.000000  115.4847       14.22314  ?        ?        194.8059 12.20807 ?              ?        
1 1 1 -15 7  14 o 41.19113 9.477581  4.102415       3.134153  8.727142       4.311292  -1.080910      4.564241  52.41598 13.62658 29.96628 13.17628 22.44970       18.95516 
1 1 1 -15 7  15 o 214.8983 13.81198  153.8797       14.06854  131.5468       30.07698  160.1345       15.91716  200.6532 25.06351 229.1433 11.61481 -28.49010      27.62396 
1 1 1 -15 7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 7  17 o 50.16480 9.663981  7.898281       2.794191  7.898281       2.794191  0.000000       0.000000  50.16480 9.663981 ?        ?        ?              ?        
1 1 1 -15 7  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 7  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 7  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 7  21 o 84.23149 11.21813  21.90703       5.651209  21.90703       5.651209  0.000000       0.000000  84.23149 11.21813 ?        ?        ?              ?        
1 1 1 -15 7  22 o 149.5111 10.46272  68.89710       9.355444  68.89710       9.355444  0.000000       0.000000  149.5111 10.46272 ?        ?        ?              ?        
1 1 1 -15 7  23 o 198.2800 11.58433  122.4053       13.73714  122.4053       13.73714  0.000000       0.000000  198.2800 11.58433 ?        ?        ?              ?        
1 1 1 -15 7  24 o 84.61823 11.52859  22.40014       5.834270  22.40014       5.834270  0.000000       0.000000  84.61823 11.52859 ?        ?        ?              ?        
1 1 1 -15 7  25 o 32.03683 13.72210  0.4380288      4.691190  0.4380288      4.691190  0.000000       0.000000  32.03683 13.72210 ?        ?        ?              ?        
1 1 1 -15 7  26 o 32.70483 13.65984  1.351425       4.458594  1.351425       4.458594  0.000000       0.000000  32.70483 13.65984 ?        ?        ?              ?        
1 1 1 -15 7  27 o 67.15147 13.65461  15.43210       5.297009  15.43210       5.297009  0.000000       0.000000  67.15147 13.65461 ?        ?        ?              ?        
1 1 1 -15 7  28 o 122.5261 11.21500  49.38836       8.218150  49.38836       8.218150  0.000000       0.000000  122.5261 11.21500 ?        ?        ?              ?        
1 1 1 -15 7  29 o 79.93803 12.35655  22.03375       5.907409  22.03375       5.907409  0.000000       0.000000  79.93803 12.35655 ?        ?        ?              ?        
1 1 1 -15 8  1  o 107.1804 8.099768  34.52344       5.162938  33.43853       6.899349  35.90416       7.783304  105.3150 10.95397 109.0457 11.93464 -3.730690      16.19954 
1 1 1 -15 8  2  o 118.0351 9.407047  42.37074       6.580992  43.86264       8.833480  40.50982       9.865695  120.4888 12.25854 115.5813 14.27229 4.907463       18.81409 
1 1 1 -15 8  3  o 112.6192 18.50134  38.84158       12.46126  38.84158       12.46126  0.000000       0.000000  112.6192 18.50134 ?        ?        ?              ?        
1 1 1 -15 8  4  o 239.3347 11.30723  171.4616       15.46097  184.6096       26.46478  164.6491       19.04991  245.5923 18.01803 233.0771 13.66618 12.51523       22.61446 
1 1 1 -15 8  5  o 166.6453 12.09740  83.96126       12.05678  0.000000       0.000000  83.96126       12.05678  ?        ?        166.6453 12.09740 ?              ?        
1 1 1 -15 8  6  o 130.9712 10.90897  52.00790       7.840709  52.92244       14.31122  51.61565       9.372533  131.3081 18.22380 130.6343 11.99647 0.6737823      21.81793 
1 1 1 -15 8  7  o 128.8192 14.09796  54.88016       8.077940  47.56546       18.17710  56.68028       9.017294  120.6641 25.95850 136.9743 11.00755 -16.31027      28.19592 
1 1 1 -15 8  8  o 172.5770 12.04166  85.46452       10.63671  103.3261       22.52197  80.33676       12.06732  182.3807 20.64814 162.7732 12.39600 19.60757       24.08333 
1 1 1 -15 8  9  o 194.9562 13.17689  114.9807       12.64597  122.1981       27.42153  113.0311       14.25199  196.9418 23.28131 192.9705 12.34918 3.971313       26.35378 
1 1 1 -15 8  10 o 263.7108 13.92439  212.3104       21.96091  0.000000       0.000000  212.3104       21.96091  ?        ?        263.7108 13.92439 ?              ?        
1 1 1 -15 8  11 o 118.6760 11.34262  42.75921       8.050494  0.000000       0.000000  42.75921       8.050494  ?        ?        118.6760 11.34262 ?              ?        
1 1 1 -15 8  12 o 189.3606 14.27984  114.8361       12.51237  109.5333       28.47483  116.1051       13.92922  183.4829 25.94892 195.2382 11.92932 -11.75534      28.55968 
1 1 1 -15 8  13 o 67.54090 13.87979  8.412266       4.562419  27.57124       12.65191  5.548408       4.891540  90.88670 23.19782 44.19511 15.24648 46.69159       27.75958 
1 1 1 -15 8  14 o 147.3341 11.02761  66.15000       9.716972  0.000000       0.000000  66.15000       9.716972  ?        ?        147.3341 11.02761 ?              ?        
1 1 1 -15 8  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 8  16 o 57.27015 11.92544  10.41935       3.951867  10.41935       3.951867  0.000000       0.000000  57.27015 11.92544 ?        ?        ?              ?        
1 1 1 -15 8  17 o 23.84476 10.97717  -2.615427      3.610809  -2.615427      3.610809  0.000000       0.000000  23.84476 10.97717 ?        ?        ?              ?        
1 1 1 -15 8  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 8  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 8  20 o 210.0253 11.70168  136.6376       14.69827  136.6376       14.69827  0.000000       0.000000  210.0253 11.70168 ?        ?        ?              ?        
1 1 1 -15 8  21 o 141.6172 10.54069  61.85662       8.927528  61.85662       8.927528  0.000000       0.000000  141.6172 10.54069 ?        ?        ?              ?        
1 1 1 -15 8  22 o 242.4114 12.94853  184.8137       18.77241  184.8137       18.77241  0.000000       0.000000  242.4114 12.94853 ?        ?        ?              ?        
1 1 1 -15 8  23 o 102.8003 11.26516  32.99652       6.925928  32.99652       6.925928  0.000000       0.000000  102.8003 11.26516 ?        ?        ?              ?        
1 1 1 -15 8  24 o 144.6625 10.77231  65.52643       9.319895  65.52643       9.319895  0.000000       0.000000  144.6625 10.77231 ?        ?        ?              ?        
1 1 1 -15 8  25 o 106.5373 12.26680  36.43492       7.815905  36.43492       7.815905  0.000000       0.000000  106.5373 12.26680 ?        ?        ?              ?        
1 1 1 -15 8  26 o 105.1279 11.35483  35.62548       7.139122  35.62548       7.139122  0.000000       0.000000  105.1279 11.35483 ?        ?        ?              ?        
1 1 1 -15 8  27 o 63.91142 13.57916  14.31022       5.030260  14.31022       5.030260  0.000000       0.000000  63.91142 13.57916 ?        ?        ?              ?        
1 1 1 -15 8  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 8  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 9  1  o 312.2932 10.33558  301.3580       18.99707  266.1016       28.40110  329.9032       25.55546  294.9054 16.10298 329.6811 12.96115 -34.77567      20.67117 
1 1 1 -15 9  2  o 184.6336 10.45047  106.5435       10.92203  95.24832       18.14099  112.9658       13.67907  176.1248 17.22241 193.1424 11.84220 -17.01761      20.90094 
1 1 1 -15 9  3  o 208.6210 10.46793  125.6648       12.51227  158.0663       21.81229  109.7739       15.27542  227.2234 16.05099 190.0187 13.44159 37.20474       20.93587 
1 1 1 -15 9  4  o 289.7393 20.67643  261.2611       35.82854  261.2611       35.82854  0.000000       0.000000  289.7393 20.67643 ?        ?        ?              ?        
1 1 1 -15 9  5  f 144.3687 19.41263  64.65694       16.76114  64.65694       16.76114  0.000000       0.000000  144.3687 19.41263 ?        ?        ?              ?        
1 1 1 -15 9  6  o 185.5891 12.26882  104.6118       13.61764  0.000000       0.000000  104.6118       13.61764  ?        ?        185.5891 12.26882 ?              ?        
1 1 1 -15 9  7  o 156.3989 11.41515  74.19872       10.67731  0.000000       0.000000  74.19872       10.67731  ?        ?        156.3989 11.41515 ?              ?        
1 1 1 -15 9  8  o 218.6040 10.82829  138.3393       13.28178  171.9263       24.22571  123.9051       15.88135  235.7060 17.18539 201.5019 13.17837 34.20407       21.65658 
1 1 1 -15 9  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 9  10 o 201.3508 11.61326  119.5027       12.33218  139.2785       24.73239  112.9589       14.22695  210.3404 19.66061 192.3612 12.36654 17.97926       23.22651 
1 1 1 -15 9  11 o 270.8452 35.92246  260.9705       58.18802  260.9705       58.18802  0.000000       0.000000  270.8452 35.92246 ?        ?        ?              ?        
1 1 1 -15 9  12 o 147.3662 20.90928  69.43156       18.42822  69.43156       18.42822  0.000000       0.000000  147.3662 20.90928 ?        ?        ?              ?        
1 1 1 -15 9  13 o 70.41907 14.92924  14.65479       4.884333  16.23374       15.25792  14.47451       5.155634  73.34994 26.75933 67.48820 13.24640 5.861740       29.85847 
1 1 1 -15 9  14 o 189.9736 26.04631  121.3616       29.59278  121.3616       29.59278  0.000000       0.000000  189.9736 26.04631 ?        ?        ?              ?        
1 1 1 -15 9  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 9  16 o 59.64117 17.66084  11.59085       6.745343  11.59085       6.745343  0.000000       0.000000  59.64117 17.66084 ?        ?        ?              ?        
1 1 1 -15 9  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 9  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 9  19 o 193.1373 7.092217  115.7853       8.056546  122.7333       10.68790  106.6421       12.26070  200.4550 8.915163 185.8196 11.03259 14.63544       14.18443 
1 1 1 -15 9  20 o 114.5244 7.358047  40.17332       5.021627  44.94467       7.444064  36.18895       6.802524  120.7547 10.30765 108.2942 10.50313 12.46054       14.71609 
1 1 1 -15 9  21 o 158.5069 7.650059  77.33391       7.205758  90.60267       10.65627  66.15562       9.780873  171.1514 10.41067 145.8625 11.21212 25.28893       15.30012 
1 1 1 -15 9  22 o 47.02842 8.679624  5.637976       2.183514  11.14744       4.670822  4.097246       2.470027  58.08018 13.67348 35.97666 10.69484 22.10352       17.35925 
1 1 1 -15 9  23 o 213.0103 12.37585  144.3221       15.76602  144.3221       15.76602  0.000000       0.000000  213.0103 12.37585 ?        ?        ?              ?        
1 1 1 -15 9  24 o 119.7133 11.06103  45.46618       7.919254  45.46618       7.919254  0.000000       0.000000  119.7133 11.06103 ?        ?        ?              ?        
1 1 1 -15 9  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 9  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 9  27 o 27.82597 12.60958  -1.039599      4.525307  -1.039599      4.525307  0.000000       0.000000  27.82597 12.60958 ?        ?        ?              ?        
1 1 1 -15 9  28 o 68.51255 13.64504  17.36572       5.394584  17.36572       5.394584  0.000000       0.000000  68.51255 13.64504 ?        ?        ?              ?        
1 1 1 -15 10 1  o 293.9084 13.19603  276.7714       21.75318  244.1649       36.52340  294.6967       27.08029  277.8241 21.98139 309.9926 14.60682 -32.16858      26.39205 
1 1 1 -15 10 2  o 131.0784 12.69817  63.20694       8.034298  33.80332       13.76215  78.40959       9.895677  101.2514 23.22132 160.9055 10.28320 -59.65409      25.39633 
1 1 1 -15 10 3  o 272.3716 12.07038  227.3091       18.75046  238.1217       31.97402  221.6417       23.14868  275.8960 19.37785 268.8473 14.39707 7.048645       24.14077 
1 1 1 -15 10 4  o 49.86544 12.38824  7.368520       4.525097  -3.216699      10.70370  9.672082       4.993257  44.56563 19.85602 55.16526 14.81931 -10.59963      24.77647 
1 1 1 -15 10 5  o 295.9757 21.19180  277.3129       37.51200  277.3129       37.51200  0.000000       0.000000  295.9757 21.19180 ?        ?        ?              ?        
1 1 1 -15 10 6  o 71.54891 21.33720  16.56219       9.820108  16.56219       9.820108  0.000000       0.000000  71.54891 21.33720 ?        ?        ?              ?        
1 1 1 -15 10 7  o 219.6312 18.86909  151.5509       24.78514  151.5509       24.78514  0.000000       0.000000  219.6312 18.86909 ?        ?        ?              ?        
1 1 1 -15 10 8  o 201.8798 12.07196  124.5275       14.57528  0.000000       0.000000  124.5275       14.57528  ?        ?        201.8798 12.07196 ?              ?        
1 1 1 -15 10 9  o 153.0431 10.15387  64.67315       8.585475  93.71091       16.45070  53.80357       10.06489  173.6243 15.84264 132.4619 12.70492 41.16243       20.30774 
1 1 1 -15 10 10 o 306.2483 22.53639  304.1890       41.27663  304.1890       41.27663  0.000000       0.000000  306.2483 22.53639 ?        ?        ?              ?        
1 1 1 -15 10 11 o 84.96617 15.34162  23.66353       5.819333  21.99050       16.92791  23.88775       6.197020  81.62279 28.35111 88.30956 11.73354 -6.686768      30.68324 
1 1 1 -15 10 12 f 116.6097 10.95045  41.16201       6.570442  45.20596       13.47105  39.89966       7.526401  119.0055 18.92728 114.2139 11.01849 4.791557       21.90089 
1 1 1 -15 10 13 o 111.1120 11.53177  29.82336       6.012237  55.94105       15.49224  25.19241       6.523515  131.7506 19.66144 90.47348 12.05630 41.27711       23.06353 
1 1 1 -15 10 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 10 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 10 16 o 32.27171 12.27339  2.369082       3.275483  0.000000       0.000000  2.369082       3.275483  ?        ?        32.27171 12.27339 ?              ?        
1 1 1 -15 10 17 o 83.93816 9.681893  21.58964       4.860333  0.000000       0.000000  21.58964       4.860333  ?        ?        83.93816 9.681893 ?              ?        
1 1 1 -15 10 18 o 93.58479 7.379708  26.59112       4.130387  26.59112       4.130387  0.000000       0.000000  93.58479 7.379708 ?        ?        ?              ?        
1 1 1 -15 10 19 f 34.14890 12.59516  3.004919       3.393528  3.004919       3.393528  0.000000       0.000000  34.14890 12.59516 ?        ?        ?              ?        
1 1 1 -15 10 20 o 101.8236 9.254608  31.88882       5.635765  0.000000       0.000000  31.88882       5.635765  ?        ?        101.8236 9.254608 ?              ?        
1 1 1 -15 10 21 o 81.45657 9.210136  20.47675       4.486818  20.47675       4.486818  0.000000       0.000000  81.45657 9.210136 ?        ?        ?              ?        
1 1 1 -15 10 22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 10 23 o 102.5089 11.75449  33.70012       7.206287  33.70012       7.206287  0.000000       0.000000  102.5089 11.75449 ?        ?        ?              ?        
1 1 1 -15 10 24 o 63.91219 14.97227  14.40706       5.622630  14.40706       5.622630  0.000000       0.000000  63.91219 14.97227 ?        ?        ?              ?        
1 1 1 -15 10 25 o 68.70844 14.33004  16.82728       5.697868  16.82728       5.697868  0.000000       0.000000  68.70844 14.33004 ?        ?        ?              ?        
1 1 1 -15 10 26 o 74.74953 13.53758  20.03217       5.829135  20.03217       5.829135  0.000000       0.000000  74.74953 13.53758 ?        ?        ?              ?        
1 1 1 -15 10 27 o 34.31783 13.97584  3.286155       4.512324  3.286155       4.512324  0.000000       0.000000  34.31783 13.97584 ?        ?        ?              ?        
1 1 1 -15 11 1  o 35.43958 11.21390  -2.796974      4.357710  0.5865591      8.305361  -4.082288      5.118915  42.94573 18.32277 27.93341 12.93376 15.01232       22.42780 
1 1 1 -15 11 2  o 115.3390 10.86802  44.01885       6.758270  33.94372       11.00563  50.11794       8.562920  102.4524 18.64870 128.2257 11.16607 -25.77337      21.73603 
1 1 1 -15 11 3  o 184.2840 10.32141  102.9685       10.79516  111.3269       18.73625  98.81495       13.20777  188.9069 16.58397 179.6610 12.29219 9.245834       20.64282 
1 1 1 -15 11 4  o 70.02715 21.33067  15.96207       9.738044  15.96207       9.738044  0.000000       0.000000  70.02715 21.33067 ?        ?        ?              ?        
1 1 1 -15 11 5  o 94.29131 12.18190  27.23418       6.869622  0.000000       0.000000  27.23418       6.869622  ?        ?        94.29131 12.18190 ?              ?        
1 1 1 -15 11 6  o 60.19643 14.53778  11.65154       5.174766  0.000000       0.000000  11.65154       5.174766  ?        ?        60.19643 14.53778 ?              ?        
1 1 1 -15 11 7  o 130.2845 11.59630  58.11677       7.778976  42.07227       13.35666  66.35251       9.569423  113.1232 20.49713 147.4459 10.85192 -34.32277      23.19259 
1 1 1 -15 11 8  o 163.4964 17.81777  84.56593       17.42240  84.56593       17.42240  0.000000       0.000000  163.4964 17.81777 ?        ?        ?              ?        
1 1 1 -15 11 9  o 37.65367 13.75728  3.650596       4.034997  0.000000       0.000000  3.650596       4.034997  ?        ?        37.65367 13.75728 ?              ?        
1 1 1 -15 11 10 o 118.2118 11.05928  42.81185       7.818693  0.000000       0.000000  42.81185       7.818693  ?        ?        118.2118 11.05928 ?              ?        
1 1 1 -15 11 11 o 48.04214 12.09032  6.474743       3.925599  5.655042       8.289585  6.711708       4.457046  49.71583 19.36270 46.36845 14.48410 3.347382       24.18064 
1 1 1 -15 11 12 o 73.54251 12.92784  18.90229       5.040454  13.98051       11.21659  20.14767       5.642237  66.22293 23.07373 80.86209 11.66702 -14.63916      25.85568 
1 1 1 -15 11 13 o 48.97206 11.91624  6.852866       3.408296  6.130249       8.966304  6.974915       3.684900  51.29998 20.09380 46.64413 12.81510 4.655853       23.83249 
1 1 1 -15 11 14 o 90.91327 12.05278  22.23905       4.756176  34.96448       12.67025  20.15177       5.131436  100.8671 21.65086 80.95947 10.59803 19.90760       24.10556 
1 1 1 -15 11 15 o 72.41864 10.00533  16.09927       4.333392  0.000000       0.000000  16.09927       4.333392  ?        ?        72.41864 10.00533 ?              ?        
1 1 1 -15 11 16 o 78.17207 9.908936  18.77771       4.632601  0.000000       0.000000  18.77771       4.632601  ?        ?        78.17207 9.908936 ?              ?        
1 1 1 -15 11 17 o 116.6665 14.19765  48.89317       6.693497  41.67637       16.89386  50.23703       7.290117  105.4449 26.74781 127.8881 9.531429 -22.44325      28.39531 
1 1 1 -15 11 18 o 47.13039 19.57192  3.664980       9.078447  3.664980       9.078447  0.000000       0.000000  47.13039 19.57192 ?        ?        ?              ?        
1 1 1 -15 11 19 o 77.98698 10.06085  18.85291       4.692488  0.000000       0.000000  18.85291       4.692488  ?        ?        77.98698 10.06085 ?              ?        
1 1 1 -15 11 20 f 144.0791 10.88589  65.11002       9.380181  65.11002       9.380181  0.000000       0.000000  144.0791 10.88589 ?        ?        ?              ?        
1 1 1 -15 11 21 o 140.3871 11.18362  62.48314       9.389789  62.48314       9.389789  0.000000       0.000000  140.3871 11.18362 ?        ?        ?              ?        
1 1 1 -15 11 22 o 123.4612 11.42741  49.00141       8.437707  49.00141       8.437707  0.000000       0.000000  123.4612 11.42741 ?        ?        ?              ?        
1 1 1 -15 11 23 o 92.97883 12.20339  28.55505       6.785954  28.55505       6.785954  0.000000       0.000000  92.97883 12.20339 ?        ?        ?              ?        
1 1 1 -15 11 24 o 62.02795 14.76368  14.07503       5.397754  14.07503       5.397754  0.000000       0.000000  62.02795 14.76368 ?        ?        ?              ?        
1 1 1 -15 11 25 o 38.08970 14.42800  4.827216       4.514972  4.827216       4.514972  0.000000       0.000000  38.08970 14.42800 ?        ?        ?              ?        
1 1 1 -15 12 1  o 71.76602 15.24533  16.63209       6.341438  0.000000       0.000000  16.63209       6.341438  ?        ?        71.76602 15.24533 ?              ?        
1 1 1 -15 12 2  o 238.4448 10.24306  178.7240       14.41890  160.6959       21.42607  193.6465       19.49347  226.4474 15.82082 250.4423 13.01473 -23.99496      20.48613 
1 1 1 -15 12 3  o 116.8473 9.794657  42.28746       6.538579  42.53512       10.99630  42.15200       8.132463  116.4863 15.78431 117.2083 11.60158 -0.7220688     19.58931 
1 1 1 -15 12 4  o 99.96300 10.08375  31.02652       5.721392  31.23539       9.753757  30.91696       7.064416  99.60609 16.37343 100.3199 11.77451 -0.7138214     20.16751 
1 1 1 -15 12 5  o 119.4389 9.207952  42.63385       6.390885  50.40945       10.65704  38.26721       7.986262  127.3516 13.99220 111.5263 11.97347 15.82525       18.41590 
1 1 1 -15 12 6  o 171.0807 10.71925  94.19461       10.20097  84.00611       17.44123  99.49205       12.57636  162.2797 17.97077 179.8816 11.69020 -17.60184      21.43850 
1 1 1 -15 12 7  o 143.7017 9.768620  61.08728       8.067017  76.00558       13.93608  53.56945       9.892983  155.7558 14.96063 131.6476 12.56516 24.10825       19.53724 
1 1 1 -15 12 8  o 139.5541 11.02045  59.80015       9.197888  0.000000       0.000000  59.80015       9.197888  ?        ?        139.5541 11.02045 ?              ?        
1 1 1 -15 12 9  f 151.7799 10.35887  71.13915       8.483088  74.99605       16.00649  69.63272       10.00351  153.0825 17.48334 150.4774 11.11565 2.605118       20.71774 
1 1 1 -15 12 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 12 11 o 44.66922 13.36886  6.330574       3.849961  0.000000       0.000000  6.330574       3.849961  ?        ?        44.66922 13.36886 ?              ?        
1 1 1 -15 12 12 o 151.9929 10.74940  71.17255       9.771326  0.000000       0.000000  71.17255       9.771326  ?        ?        151.9929 10.74940 ?              ?        
1 1 1 -15 12 13 o 62.80621 12.44223  12.05331       3.628662  13.72287       10.48677  11.82622       3.867577  64.57804 22.32118 61.03437 11.00006 3.543671       24.88446 
1 1 1 -15 12 14 o 24.62333 10.18185  0.5974565      2.441954  0.000000       0.000000  0.5974565      2.441954  ?        ?        24.62333 10.18185 ?              ?        
1 1 1 -15 12 15 f 90.46935 9.559350  25.15816       5.172210  0.000000       0.000000  25.15816       5.172210  ?        ?        90.46935 9.559350 ?              ?        
1 1 1 -15 12 16 o 114.6498 7.818196  40.66179       5.263685  51.87433       7.769190  31.14812       7.156453  129.5795 10.02520 99.71997 11.99967 29.85957       15.63639 
1 1 1 -15 12 17 o 136.4319 7.714128  57.65235       6.196797  72.60782       9.166721  45.06604       8.409368  153.0614 10.01387 119.8025 11.73684 33.25899       15.42826 
1 1 1 -15 12 18 o 35.02837 9.600739  2.802575       2.757893  3.099018       4.722966  2.649196       3.397246  37.11805 14.57036 32.93869 12.50606 4.179359       19.20148 
1 1 1 -15 12 19 o 32.12525 13.79131  0.4865214      4.757999  0.4865214      4.757999  0.000000       0.000000  32.12525 13.79131 ?        ?        ?              ?        
1 1 1 -15 12 20 o 148.7058 7.464900  69.14940       6.577772  77.80527       10.18091  62.94717       8.617968  156.3020 10.89120 141.1097 10.21179 15.19231       14.92980 
1 1 1 -15 12 21 o 107.7842 8.244886  36.28609       5.314792  36.28609       5.314792  0.000000       0.000000  107.7842 8.244886 ?        ?        ?              ?        
1 1 1 -15 12 22 o 31.49525 13.73973  0.5241088      4.876994  0.5241088      4.876994  0.000000       0.000000  31.49525 13.73973 ?        ?        ?              ?        
1 1 1 -15 12 23 o 29.11903 12.89742  0.4079544E-04  4.450252  0.4079544E-04  4.450252  0.000000       0.000000  29.11903 12.89742 ?        ?        ?              ?        
1 1 1 -15 12 24 o 136.5278 11.50162  64.06792       9.391312  64.06792       9.391312  0.000000       0.000000  136.5278 11.50162 ?        ?        ?              ?        
1 1 1 -15 13 1  o 73.06149 14.60679  17.27183       6.159397  0.000000       0.000000  17.27183       6.159397  ?        ?        73.06149 14.60679 ?              ?        
1 1 1 -15 13 2  o 52.15744 16.04346  8.702637       5.492265  0.000000       0.000000  8.702637       5.492265  ?        ?        52.15744 16.04346 ?              ?        
1 1 1 -15 13 3  o 138.4757 9.265116  57.26463       7.486197  71.13343       12.36315  49.23553       9.406824  150.9300 13.69642 126.0214 12.48109 24.90860       18.53023 
1 1 1 -15 13 4  o 270.9982 14.57642  230.7650       23.62455  0.000000       0.000000  230.7650       23.62455  ?        ?        270.9982 14.57642 ?              ?        
1 1 1 -15 13 5  o 52.59869 12.17442  9.304102       4.547318  0.1359414E-02  9.908228  11.78637       5.118170  45.05622 19.62178 60.14116 14.41706 -15.08493      24.34883 
1 1 1 -15 13 6  o 95.58160 11.30113  28.78451       5.647517  31.03257       10.73893  27.92510       6.639830  96.12906 19.34901 95.03416 11.68237 1.094902       22.60226 
1 1 1 -15 13 7  o 33.69751 10.61502  -1.146991      4.108774  -9.586805      8.692726  1.281053       4.662489  33.46265 15.91294 33.93237 14.05322 -0.4697266     21.23004 
1 1 1 -15 13 8  o 46.09606 12.49011  4.690513       4.337346  7.421733       8.512472  3.732793       5.040765  52.43501 19.82325 39.75710 15.20033 12.67791       24.98022 
1 1 1 -15 13 9  o 122.5918 9.741103  44.52257       6.599844  54.64915       12.35279  40.47708       7.807623  130.8410 15.78611 114.3427 11.41732 16.49829       19.48221 
1 1 1 -15 13 10 o 162.5331 10.20069  84.09026       9.155222  82.12852       16.26564  84.99995       11.07637  159.3453 17.06812 165.7208 11.17568 -6.375549      20.40138 
1 1 1 -15 13 11 o 118.1309 17.52391  45.45654       12.38058  45.45654       12.38058  0.000000       0.000000  118.1309 17.52391 ?        ?        ?              ?        
1 1 1 -15 13 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 13 13 f 83.02536 11.19298  21.44957       5.557798  0.000000       0.000000  21.44957       5.557798  ?        ?        83.02536 11.19298 ?              ?        
1 1 1 -15 13 14 o 42.82960 11.12057  5.407356       2.979573  -1.891692      9.857172  6.141334       3.125795  42.12810 18.89133 43.53110 11.73822 -1.403004      22.24113 
1 1 1 -15 13 15 o 70.02292 8.874682  15.83292       3.586012  12.15132       4.975881  19.81140       5.172612  60.42661 14.03700 79.61922 10.86290 -19.19262      17.74936 
1 1 1 -15 13 16 f 94.13465 10.03144  27.63436       5.647537  27.63436       5.647537  0.000000       0.000000  94.13465 10.03144 ?        ?        ?              ?        
1 1 1 -15 13 17 o 77.60202 8.168169  19.11803       3.775632  21.54915       5.475866  16.91478       5.212931  82.47262 11.10189 72.73141 11.98433 9.741203       16.33634 
1 1 1 -15 13 18 o 73.75064 8.458899  16.56506       3.528109  24.08768       5.897449  12.37212       4.402900  86.68386 11.37574 60.81743 12.52216 25.86643       16.91780 
1 1 1 -15 13 19 o 97.11243 7.350885  29.67576       4.202789  33.13524       6.675341  27.40387       5.409551  101.3275 11.01539 92.89735 9.736696 8.430153       14.70177 
1 1 1 -15 13 20 o 47.27372 14.72469  8.008314       4.610054  8.008314       4.610054  0.000000       0.000000  47.27372 14.72469 ?        ?        ?              ?        
1 1 1 -15 13 21 f 81.00403 12.89992  22.64330       6.249424  22.64330       6.249424  0.000000       0.000000  81.00403 12.89992 ?        ?        ?              ?        
1 1 1 -15 13 22 f 70.13033 13.91351  18.09678       5.629634  18.09678       5.629634  0.000000       0.000000  70.13033 13.91351 ?        ?        ?              ?        
1 1 1 -15 14 1  o 203.4866 9.630079  130.4297       11.63267  127.8813       17.42320  132.4793       15.62540  201.0321 14.49160 205.9411 12.68650 -4.908997      19.26016 
1 1 1 -15 14 2  o 113.9216 14.55689  41.09551       9.917928  41.09551       9.917928  0.000000       0.000000  113.9216 14.55689 ?        ?        ?              ?        
1 1 1 -15 14 3  o 222.5865 13.15860  155.3442       17.51680  0.000000       0.000000  155.3442       17.51680  ?        ?        222.5865 13.15860 ?              ?        
1 1 1 -15 14 4  o 192.3130 12.31091  115.3431       14.15941  0.000000       0.000000  115.3431       14.15941  ?        ?        192.3130 12.31091 ?              ?        
1 1 1 -15 14 5  f 93.88161 12.30669  27.82654       6.368385  32.88927       11.32865  25.48750       7.700250  98.05724 19.99538 89.70599 14.35281 8.351242       24.61338 
1 1 1 -15 14 6  o 24.10354 11.33116  -4.122403      4.176920  0.000000       0.000000  -4.122403      4.176920  ?        ?        24.10354 11.33116 ?              ?        
1 1 1 -15 14 7  o 130.0744 11.79021  52.70937       9.171906  0.000000       0.000000  52.70937       9.171906  ?        ?        130.0744 11.79021 ?              ?        
1 1 1 -15 14 8  o 44.97334 11.84339  5.765274       4.024508  -0.6334913     9.319946  7.231899       4.461952  42.59293 18.77475 47.35375 14.44204 -4.760815      23.68678 
1 1 1 -15 14 9  o 101.6990 11.01556  34.96952       5.982659  29.95086       10.24346  37.56771       7.370347  93.52779 18.96201 109.8701 11.21662 -16.34235      22.03112 
1 1 1 -15 14 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -15 14 11 o 86.42879 10.84637  23.28898       5.606467  0.000000       0.000000  23.28898       5.606467  ?        ?        86.42879 10.84637 ?              ?        
1 1 1 -15 14 12 o 92.29422 12.45905  28.11741       5.617846  30.49067       11.96386  27.44610       6.362974  91.11665 22.16648 93.47180 11.38238 -2.355156      24.91810 
1 1 1 -15 14 13 o 112.9542 11.29686  40.22409       7.631443  40.22409       7.631443  0.000000       0.000000  112.9542 11.29686 ?        ?        ?              ?        
1 1 1 -15 14 14 o 73.62919 8.221004  16.15121       3.467919  21.27571       6.063786  13.66041       4.227526  81.43198 12.45095 65.82639 10.73841 15.60559       16.44201 
1 1 1 -15 14 15 o 85.81908 7.749680  23.10851       3.868244  24.76878       6.323806  22.11587       4.889745  87.71302 12.05503 83.92513 9.741994 3.787888       15.49936 
1 1 1 -15 14 16 o 131.3049 7.401817  55.05172       5.794941  59.41908       8.170266  50.63047       8.220534  136.9271 9.977011 125.6828 10.93649 11.24432       14.80363 
1 1 1 -15 14 17 o 48.34612 9.620614  7.918878       2.807855  9.104267       4.717715  7.268642       3.494105  50.62947 14.70755 46.06276 12.40616 4.566711       19.24123 
1 1 1 -15 14 18 o 25.39218 7.405499  0.9006751      1.883057  -7.465939      4.891936  2.356010       2.040269  22.70174 11.07187 28.08261 9.837646 -5.380867      14.81100 
1 1 1 -15 14 19 o 135.2652 9.607281  59.49375       7.771998  0.000000       0.000000  59.49375       7.771998  ?        ?        135.2652 9.607281 ?              ?        
1 1 1 -15 14 20 o 57.31821 15.30825  12.76659       5.346761  12.76659       5.346761  0.000000       0.000000  57.31821 15.30825 ?        ?        ?              ?        
1 1 1 -15 15 1  o 115.7694 10.01415  41.02949       6.694948  49.87986       11.38523  36.35155       8.277289  124.2822 15.31745 107.2566 12.90380 17.02559       20.02829 
1 1 1 -15 15 2  o 180.2268 9.495570  103.9788       10.07496  97.20660       15.32308  109.1360       13.37173  173.9490 14.72915 186.5045 11.98814 -12.55551      18.99114 
1 1 1 -15 15 3  f 89.78504 12.69053  25.45180       6.814439  0.000000       0.000000  25.45180       6.814439  ?        ?        89.78504 12.69053 ?              ?        
1 1 1 -15 15 4  o 80.08325 20.48220  22.77558       9.848975  22.77558       9.848975  0.000000       0.000000  80.08325 20.48220 ?        ?        ?              ?        
1 1 1 -15 15 5  o 200.7889 12.74257  127.6451       15.30182  0.000000       0.000000  127.6451       15.30182  ?        ?        200.7889 12.74257 ?              ?        
1 1 1 -15 15 6  o 74.33910 13.84734  18.16158       5.929916  0.000000       0.000000  18.16158       5.929916  ?        ?        74.33910 13.84734 ?              ?        
1 1 1 -15 15 7  o 63.47351 12.56643  11.66568       4.544049  20.60938       8.979084  8.586546       5.268510  76.11861 19.60469 50.82842 15.72630 25.29019       25.13285 
1 1 1 -15 15 8  o 66.10754 11.74793  11.89945       4.706932  26.49623       8.622112  5.702436       5.617929  88.00016 16.99799 44.21492 16.22109 43.78524       23.49585 
1 1 1 -15 15 9  o 45.15336 15.74312  6.392715       5.222058  0.000000       0.000000  6.392715       5.222058  ?        ?        45.15336 15.74312 ?              ?        
1 1 1 -15 15 10 o 45.78135 13.91951  6.955951       4.149568  0.000000       0.000000  6.955951       4.149568  ?        ?        45.78135 13.91951 ?              ?        
1 1 1 -15 15 11 o 120.2368 18.34865  50.59156       13.19435  50.59156       13.19435  0.000000       0.000000  120.2368 18.34865 ?        ?        ?              ?        
1 1 1 -15 15 12 o 63.47795 7.674108  13.04956       2.833746  14.28656       3.971215  11.76626       4.044844  67.32607 9.862654 59.62982 11.75992 7.696251       15.34822 
1 1 1 -15 15 13 o 55.78230 9.763616  11.14779       3.178040  9.070696       5.432854  12.22828       3.918392  50.68116 16.01490 60.88342 11.17299 -10.20226      19.52723 
1 1 1 -15 15 14 o 106.3025 7.146892  36.19965       4.541239  37.53164       6.429195  34.87339       6.415392  108.3851 9.918383 104.2200 10.29261 4.165031       14.29378 
1 1 1 -15 15 15 o 77.48698 13.99493  21.09505       6.246862  21.09505       6.246862  0.000000       0.000000  77.48698 13.99493 ?        ?        ?              ?        
1 1 1 -15 15 16 o 32.97532 9.328858  2.691354       2.598528  2.693250       4.880513  2.690604       3.069824  34.79551 14.39170 31.15512 11.87390 3.640398       18.65772 
1 1 1 -15 15 17 o 43.37008 9.576421  6.524360       2.658827  8.335704       4.510771  5.559957       3.291392  47.09226 14.54840 39.64790 12.45694 7.444359       19.15284 
1 1 1 -15 15 18 o 33.31455 11.23758  3.755966       2.654951  0.000000       0.000000  3.755966       2.654951  ?        ?        33.31455 11.23758 ?              ?        
1 1 1 -15 16 1  o 88.83563 11.22210  26.56318       5.627398  27.42727       9.218195  26.04987       7.104922  88.02615 18.11417 89.64513 13.25215 -1.618980      22.44421 
1 1 1 -15 16 2  o 113.5168 9.599109  40.58374       6.393484  49.52269       10.34247  35.05502       8.133803  122.9607 14.06409 104.0729 13.06801 18.88780       19.19822 
1 1 1 -15 16 3  o 53.99344 13.04974  7.994921       4.634808  16.05032       9.129956  5.198275       5.379527  65.60821 20.76393 42.37868 15.81271 23.22953       26.09948 
1 1 1 -15 16 4  f 101.0967 10.46990  34.79006       5.848571  31.72022       9.569742  36.62026       7.389104  95.04989 17.47866 107.1436 11.53133 -12.09368      20.93980 
1 1 1 -15 16 5  o 75.27888 11.84010  21.10839       5.144935  15.07886       8.665071  24.39153       6.394040  63.58620 20.23952 86.97157 12.29283 -23.38537      23.68019 
1 1 1 -15 16 6  o 27.35145 13.18415  -8.201541      6.426907  -8.201541      6.426907  0.000000       0.000000  27.35145 13.18415 ?        ?        ?              ?        
1 1 1 -15 16 7  o 51.95899 20.07025  8.854177       8.850084  8.854177       8.850084  0.000000       0.000000  51.95899 20.07025 ?        ?        ?              ?        
1 1 1 -15 16 8  o 29.00584 12.44048  0.4598882      3.865081  0.000000       0.000000  0.4598882      3.865081  ?        ?        29.00584 12.44048 ?              ?        
1 1 1 -15 16 9  o 61.44724 13.24633  12.94491       4.724584  0.000000       0.000000  12.94491       4.724584  ?        ?        61.44724 13.24633 ?              ?        
1 1 1 -15 16 10 o 31.00746 8.653296  1.546651       2.664929  -2.885053      4.301901  4.306374       3.394750  25.28025 11.75732 36.73467 12.69974 -11.45442      17.30659 
1 1 1 -15 16 11 o 55.37227 9.071074  11.04226       3.016652  7.868013       4.744283  13.19666       3.908528  46.86458 14.98239 63.87997 10.23063 -17.01539      18.14215 
1 1 1 -15 16 12 o 103.9087 9.847183  34.96756       6.119420  34.96756       6.119420  0.000000       0.000000  103.9087 9.847183 ?        ?        ?              ?        
1 1 1 -15 16 13 o 81.69431 8.109411  22.43840       3.961021  23.10280       5.627418  21.78599       5.576389  82.99561 11.33725 80.39300 11.59815 2.602615       16.21882 
1 1 1 -15 16 14 o 41.24183 12.87337  6.115654       3.521577  0.000000       0.000000  6.115654       3.521577  ?        ?        41.24183 12.87337 ?              ?        
1 1 1 -15 16 15 o 32.32000 10.54834  -0.6092641     2.833425  5.879140       8.796022  -1.360484      2.992959  42.72519 18.54712 21.91480 10.05358 20.81040       21.09668 
1 1 1 -15 17 1  o 44.40069 11.81747  6.586302       4.201695  5.028623       7.391701  7.329876       5.107022  43.16821 17.76862 45.63317 15.58483 -2.464962      23.63494 
1 1 1 -15 17 2  o 69.08353 12.25236  18.89694       5.048440  14.92156       8.474201  21.08407       6.285599  60.54383 20.07176 77.62323 14.05725 -17.07940      24.50473 
1 1 1 -15 17 3  o 32.90961 10.36867  -2.425499      4.260242  4.099929       6.632438  -7.008946      5.558592  40.61956 16.78690 25.19967 12.17527 15.41989       20.73734 
1 1 1 -15 17 4  o 44.18273 11.93926  6.398358       4.204657  6.489161       7.540122  6.357379       5.065337  45.26764 18.19765 43.09781 15.46057 2.169830       23.87852 
1 1 1 -15 17 5  o 40.06287 11.19899  4.794222       3.958718  0.8031593      7.692327  6.232040       4.617060  37.68798 16.80919 42.43776 14.80272 -4.749775      22.39798 
1 1 1 -15 17 6  o 40.44097 16.98830  4.013251       6.956826  4.013251       6.956826  0.000000       0.000000  40.44097 16.98830 ?        ?        ?              ?        
1 1 1 -15 17 7  o 69.86793 11.37537  16.30156       4.753239  0.000000       0.000000  16.30156       4.753239  ?        ?        69.86793 11.37537 ?              ?        
1 1 1 -15 17 8  o 46.97226 15.79831  8.341153       5.247108  8.341153       5.247108  0.000000       0.000000  46.97226 15.79831 ?        ?        ?              ?        
1 1 1 -15 17 9  o 37.67253 13.92247  4.741246       4.150560  4.741246       4.150560  0.000000       0.000000  37.67253 13.92247 ?        ?        ?              ?        
1 1 1 -15 17 10 o 23.56269 10.07190  0.4447284      2.518101  0.000000       0.000000  0.4447284      2.518101  ?        ?        23.56269 10.07190 ?              ?        
1 1 1 -15 17 11 o 27.75557 11.66474  1.286390       3.282317  0.000000       0.000000  1.286390       3.282317  ?        ?        27.75557 11.66474 ?              ?        
1 1 1 -15 18 1  o 28.76380 13.40621  -2.338993      5.641274  0.000000       0.000000  -2.338993      5.641274  ?        ?        28.76380 13.40621 ?              ?        
1 1 1 -15 18 2  o 40.31679 11.28691  2.156697       3.864750  13.34392       7.615286  -1.724167      4.485277  54.24107 19.00573 26.39252 12.18029 27.84855       22.57382 
1 1 1 -15 18 3  o 66.58865 11.17039  13.74188       4.200712  30.82859       8.317508  7.891253       4.867043  88.26394 16.35905 44.91336 15.21486 43.35058       22.34078 
1 1 1 -14 0  1  o 236.8015 23.96744  180.9988       31.29809  207.8409       44.38468  154.4511       44.14070  257.0762 29.92733 216.5268 37.44474 -0.000000      0.000000 
1 1 1 -14 0  2  o 400.7966 37.83527  522.9283       85.79902  559.1998       121.6342  487.0078       121.0442  416.7781 50.81554 384.8152 56.06970 -0.000000      0.000000 
1 1 1 -14 0  3  o 91.34299 13.56153  30.02429       6.118114  38.72258       8.285775  19.59637       9.072253  111.5103 12.87015 71.17570 23.87508 -0.000000      0.000000 
1 1 1 -14 0  4  o 212.5132 21.31863  145.3107       24.91529  169.2053       35.34588  121.7123       35.12623  232.5710 26.27617 192.4555 33.57825 -0.000000      0.000000 
1 1 1 -14 0  5  o 41.01629 8.446486  3.804568       2.118633  0.6473297      2.437195  13.56925       4.286132  18.11590 11.24271 63.91669 12.60849 -0.000000      0.000000 
1 1 1 -14 0  6  o 575.0206 73.91040  1097.848       242.6498  1097.848       242.6498  0.000000       0.000000  575.0206 73.91040 575.0206 73.91040 -0.000000      0.000000 
1 1 1 -14 0  7  o 481.6791 42.66018  754.5868       117.6700  749.1040       166.4477  760.0646       166.3733  479.6525 60.66433 483.7057 59.99503 -0.000000      0.000000 
1 1 1 -14 0  8  o 251.9887 22.07481  201.5014       31.48517  227.4520       44.54335  175.5895       44.51018  270.1588 28.27793 233.8186 33.90498 -0.000000      0.000000 
1 1 1 -14 0  9  o 306.9425 37.38351  298.9341       65.90845  0.000000       0.000000  298.9341       65.90845  306.9425 37.38351 306.9425 37.38351 -0.000000      0.000000 
1 1 1 -14 0  10 o 742.5585 104.8145  1984.400       438.7722  0.000000       0.000000  1984.400       438.7722  742.5585 104.8145 742.5585 104.8145 -0.000000      0.000000 
1 1 1 -14 0  11 o 306.3711 37.55299  299.3452       66.03982  0.000000       0.000000  299.3452       66.03982  306.3711 37.55299 306.3711 37.55299 -0.000000      0.000000 
1 1 1 -14 0  12 o 213.6622 25.89735  144.1069       31.79890  0.000000       0.000000  144.1069       31.79890  213.6622 25.89735 213.6622 25.89735 -0.000000      0.000000 
1 1 1 -14 0  13 o 35.58921 14.97892  5.372995       3.211425  0.000000       0.000000  5.372995       3.211425  35.58921 14.97892 35.58921 14.97892 -0.000000      0.000000 
1 1 1 -14 0  14 o 75.53321 13.53738  18.68740       5.530729  0.000000       0.000000  18.68740       5.530729  75.53321 13.53738 75.53321 13.53738 -0.000000      0.000000 
1 1 1 -14 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 0  17 o 17.61210 12.31443  -4.795477      4.801435  0.000000       0.000000  -4.795477      4.801435  17.61210 12.31443 17.61210 12.31443 -0.000000      0.000000 
1 1 1 -14 0  18 o 349.6500 46.90460  422.0536       93.12715  0.000000       0.000000  422.0536       93.12715  349.6500 46.90460 349.6500 46.90460 -0.000000      0.000000 
1 1 1 -14 0  19 o 214.9498 26.87437  150.0914       33.08689  0.000000       0.000000  150.0914       33.08689  214.9498 26.87437 214.9498 26.87437 -0.000000      0.000000 
1 1 1 -14 0  20 o 104.7884 13.27715  34.76149       7.957015  0.000000       0.000000  34.76149       7.957015  104.7884 13.27715 104.7884 13.27715 -0.000000      0.000000 
1 1 1 -14 0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 0  23 f 116.0954 9.131023  41.38622       6.249666  0.000000       0.000000  41.38622       6.249666  116.0954 9.131023 116.0954 9.131023 -0.000000      0.000000 
1 1 1 -14 0  24 o 142.3936 9.640981  62.10417       8.123882  0.000000       0.000000  62.10417       8.123882  142.3936 9.640981 142.3936 9.640981 -0.000000      0.000000 
1 1 1 -14 0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 0  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 0  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 0  28 o 108.6358 9.981873  36.81290       6.359443  0.000000       0.000000  36.81290       6.359443  108.6358 9.981873 108.6358 9.981873 -0.000000      0.000000 
1 1 1 -14 0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 0  30 o 16.50222 11.31056  -2.115258      3.571203  0.000000       0.000000  -2.115258      3.571203  16.50222 11.31056 16.50222 11.31056 -0.000000      0.000000 
1 1 1 -14 0  31 o 35.78419 16.73879  6.121645       4.002182  0.000000       0.000000  6.121645       4.002182  35.78419 16.73879 35.78419 16.73879 -0.000000      0.000000 
1 1 1 -14 0  32 o 36.25741 17.22257  6.525928       4.253659  0.000000       0.000000  6.525928       4.253659  36.25741 17.22257 36.25741 17.22257 -0.000000      0.000000 
1 1 1 -14 1  1  o 282.7590 13.23967  241.5148       22.30408  269.2880       31.90073  214.9543       31.19652  298.7939 17.85182 266.7241 19.55679 32.06976       26.47934 
1 1 1 -14 1  2  o 453.0890 29.24328  642.9440       79.01486  589.8798       111.8370  695.8318       111.6510  433.5218 43.13483 472.6562 39.49763 -39.13440      58.48655 
1 1 1 -14 1  3  o 249.0284 13.81874  188.1843       20.43147  213.9242       28.88509  162.4109       28.90383  266.3232 18.13504 231.7337 20.85546 34.58943       27.63747 
1 1 1 -14 1  4  o 446.2038 25.71561  615.5886       68.61848  625.2828       97.15819  605.9409       96.92461  449.8096 36.11639 442.5980 36.61662 7.211548       51.43122 
1 1 1 -14 1  5  o 456.8043 31.54337  636.6800       82.14458  596.3441       100.5946  717.4074       142.3112  438.5421 38.35458 475.0666 50.08855 -36.52454      63.08673 
1 1 1 -14 1  6  o 145.3301 7.837341  63.26878       6.793584  57.05505       9.429897  69.97395       9.795697  137.9067 11.43340 152.7535 10.72255 -14.84680      15.67468 
1 1 1 -14 1  7  o 286.9759 19.91182  248.5921       32.31899  259.0361       56.08118  243.3988       39.54624  290.5705 32.27151 283.3812 23.33393 7.189331       39.82364 
1 1 1 -14 1  8  o 140.1950 8.862646  57.13358       7.052636  53.40754       8.579367  64.89915       12.38563  133.4442 10.75001 146.9457 14.09337 -13.50146      17.72529 
1 1 1 -14 1  9  o 183.6807 13.11547  104.0993       13.42723  108.5053       16.46602  95.35466       23.19733  189.9437 14.49497 177.4176 21.86225 12.52609       26.23094 
1 1 1 -14 1  10 o 298.0062 21.44371  277.6510       35.63258  286.8656       43.65305  259.2527       61.68286  307.1054 23.76735 288.9069 35.69935 18.19855       42.88742 
1 1 1 -14 1  11 o 206.2374 23.22491  129.5915       28.64624  129.5915       28.64624  0.000000       0.000000  206.2374 23.22491 ?        ?        ?              ?        
1 1 1 -14 1  12 o 323.6641 37.79023  331.4864       73.15100  331.4864       73.15100  0.000000       0.000000  323.6641 37.79023 ?        ?        ?              ?        
1 1 1 -14 1  13 o 180.9737 20.52767  99.89381       22.21782  99.89381       22.21782  0.000000       0.000000  180.9737 20.52767 ?        ?        ?              ?        
1 1 1 -14 1  14 o 407.0958 36.27101  567.7487       88.20638  595.2873       124.7443  540.2113       124.7411  418.4057 49.85132 395.7859 52.69905 22.61981       72.54202 
1 1 1 -14 1  15 o 188.7585 21.47592  109.6781       24.24401  0.000000       0.000000  109.6781       24.24401  ?        ?        188.7585 21.47592 ?              ?        
1 1 1 -14 1  16 o 93.63795 8.300918  26.48192       4.647003  27.46951       6.620992  25.52312       6.523795  95.36868 11.60836 91.90721 11.86873 3.461472       16.60184 
1 1 1 -14 1  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 1  18 o 53.32434 13.85565  8.992497       4.458949  0.000000       0.000000  8.992497       4.458949  ?        ?        53.32434 13.85565 ?              ?        
1 1 1 -14 1  19 o 103.8813 12.47306  32.88897       7.749196  0.000000       0.000000  32.88897       7.749196  ?        ?        103.8813 12.47306 ?              ?        
1 1 1 -14 1  20 o 103.3749 13.09607  32.74459       8.096600  0.000000       0.000000  32.74459       8.096600  ?        ?        103.3749 13.09607 ?              ?        
1 1 1 -14 1  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 1  22 o 39.96705 12.68336  4.860744       3.404794  0.000000       0.000000  4.860744       3.404794  ?        ?        39.96705 12.68336 ?              ?        
1 1 1 -14 1  23 f 217.9691 7.673347  146.1627       9.915077  140.6119       14.87064  150.6055       13.30389  213.8394 11.62775 222.0987 10.01581 -8.259323      15.34669 
1 1 1 -14 1  24 o 210.2437 7.421969  135.2752       9.261774  138.1981       14.04385  133.0255       12.32088  211.9461 11.07936 208.5412 9.878783 3.404892       14.84394 
1 1 1 -14 1  25 o 39.28816 9.264667  4.457698       2.595870  6.065349       3.801772  3.053507       3.553065  43.79896 13.32489 34.77736 12.87569 9.021599       18.52933 
1 1 1 -14 1  26 o 255.8265 8.016699  202.3444       12.21606  209.1053       18.22393  196.8274       16.46232  259.3607 11.74875 252.2924 10.91040 7.068329       16.03340 
1 1 1 -14 1  27 o 110.1551 6.917321  37.40025       4.551056  34.92281       6.379278  39.96807       6.494604  106.3563 10.02910 113.9538 9.529660 -7.597549      13.83464 
1 1 1 -14 1  28 o 242.2859 9.219100  186.8744       13.35832  188.3639       18.97113  185.4096       18.81290  243.2397 13.04105 241.3321 13.03450 1.907669       18.43820 
1 1 1 -14 1  29 o 51.64351 9.336271  8.776276       2.918110  6.828549       3.927788  11.17576       4.359562  45.36390 13.48668 57.92313 12.91408 -12.55923      18.67254 
1 1 1 -14 1  30 o 119.6299 8.059159  46.55709       5.585082  33.65540       7.788727  60.21262       8.013045  101.1943 12.86958 138.0656 9.704340 -36.87127      16.11832 
1 1 1 -14 1  31 o 133.8997 11.05567  58.78850       8.853419  58.78850       8.853419  0.000000       0.000000  133.8997 11.05567 ?        ?        ?              ?        
1 1 1 -14 1  32 o 113.7220 11.82723  44.18253       8.044033  44.18253       8.044033  0.000000       0.000000  113.7220 11.82723 ?        ?        ?              ?        
1 1 1 -14 2  1  o 220.2987 15.48218  146.6242       19.26639  146.0033       23.63062  147.8551       33.27425  220.0472 17.95613 220.5501 25.22637 -0.5028839     30.96437 
1 1 1 -14 2  2  o 247.6485 15.17943  186.7208       22.24163  155.1931       31.36825  218.5974       31.54130  226.2518 23.18206 269.0451 19.60235 -42.79332      30.35885 
1 1 1 -14 2  3  o 201.8235 12.29650  123.0874       14.76682  108.5422       20.82672  137.7923       20.94063  189.7111 18.35616 213.9359 16.36665 -24.22478      24.59300 
1 1 1 -14 2  4  o 493.7170 34.40684  757.3052       96.40737  725.9533       118.0440  820.1064       167.0688  482.7240 40.88825 504.7101 55.34865 -21.98602      68.81367 
1 1 1 -14 2  5  o 394.6893 23.08832  478.5992       54.42612  451.6393       77.09528  505.3846       76.84564  383.2881 33.63227 406.0906 31.64098 -22.80252      46.17663 
1 1 1 -14 2  6  o 438.7311 32.34792  612.2868       79.42883  626.5154       97.50501  584.2197       136.9450  450.4528 36.19357 427.0094 53.62441 23.44336       64.69584 
1 1 1 -14 2  7  o 105.4229 11.79042  38.20302       5.718456  41.51413       6.528769  27.29259       11.85128  117.6973 9.275093 93.14852 21.68014 24.54883       23.58084 
1 1 1 -14 2  8  o 243.5109 22.05798  182.5893       31.85992  210.4362       45.30157  155.3364       44.81583  262.3947 28.86769 224.6271 33.35977 37.76759       44.11596 
1 1 1 -14 2  9  o 384.0565 37.85791  526.0587       73.67216  606.7807       90.40825  366.5118       127.1031  443.1116 34.11525 325.0014 67.59464 118.1102       75.71583 
1 1 1 -14 2  10 o 163.1603 11.55055  79.14120       10.19668  77.62901       12.02573  83.00941       19.23369  160.7155 12.51145 165.6052 19.41969 -4.889725      23.10110 
1 1 1 -14 2  11 o 248.3031 19.59087  187.0098       29.09257  187.0098       29.09257  0.000000       0.000000  248.3031 19.59087 ?        ?        ?              ?        
1 1 1 -14 2  12 o 254.4906 22.26971  203.0234       33.56166  235.0643       47.55344  171.2242       47.37377  275.4425 28.86720 233.5386 33.91821 41.90393       44.53942 
1 1 1 -14 2  13 o 181.7404 20.66411  100.8799       22.46025  100.8799       22.46025  0.000000       0.000000  181.7404 20.66411 ?        ?        ?              ?        
1 1 1 -14 2  14 o 254.5981 29.41990  203.5442       44.79635  0.000000       0.000000  203.5442       44.79635  ?        ?        254.5981 29.41990 ?              ?        
1 1 1 -14 2  15 o 225.4413 26.00086  158.8451       35.05642  0.000000       0.000000  158.8451       35.05642  ?        ?        225.4413 26.00086 ?              ?        
1 1 1 -14 2  16 o 200.2512 23.04797  124.8713       27.60286  0.000000       0.000000  124.8713       27.60286  ?        ?        200.2512 23.04797 ?              ?        
1 1 1 -14 2  17 f 283.2439 34.68283  266.4352       58.75182  0.000000       0.000000  266.4352       58.75182  ?        ?        283.2439 34.68283 ?              ?        
1 1 1 -14 2  18 o 235.3795 28.19144  180.0196       39.68553  0.000000       0.000000  180.0196       39.68553  ?        ?        235.3795 28.19144 ?              ?        
1 1 1 -14 2  19 o 120.8533 14.18935  44.80602       10.25575  0.000000       0.000000  44.80602       10.25575  ?        ?        120.8533 14.18935 ?              ?        
1 1 1 -14 2  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 2  21 o 168.7314 19.68995  90.71262       19.86950  0.000000       0.000000  90.71262       19.86950  ?        ?        168.7314 19.68995 ?              ?        
1 1 1 -14 2  22 o 83.43550 10.01530  21.21538       4.997594  21.21538       4.997594  0.000000       0.000000  83.43550 10.01530 ?        ?        ?              ?        
1 1 1 -14 2  23 o 60.04618 9.948222  11.01062       3.572541  0.000000       0.000000  11.01062       3.572541  ?        ?        60.04618 9.948222 ?              ?        
1 1 1 -14 2  24 o 195.6752 6.777162  115.2274       7.865874  131.9137       12.10178  103.0213       10.35046  207.6830 9.743209 183.6675 9.422823 24.01555       13.55432 
1 1 1 -14 2  25 o 75.23486 7.114100  16.70886       3.116783  20.39356       5.179117  14.61671       3.902573  81.36838 10.64275 69.10134 9.443180 12.26704       14.22820 
1 1 1 -14 2  26 o 123.6319 6.052010  43.99945       4.322876  57.76548       7.376407  36.79845       5.335031  137.3826 8.977736 109.8811 8.118347 27.50147       12.10402 
1 1 1 -14 2  27 o 63.62572 12.33447  13.08783       4.524096  0.000000       0.000000  13.08783       4.524096  ?        ?        63.62572 12.33447 ?              ?        
1 1 1 -14 2  28 o 161.0188 7.007478  81.16510       6.645461  76.18756       10.12453  84.93274       8.808501  156.0535 10.84814 165.9842 8.873378 -9.930740      14.01496 
1 1 1 -14 2  29 o 121.4507 7.380302  47.44889       5.170322  41.78340       8.155750  51.25572       6.685395  114.3198 11.92879 128.5816 8.693646 -14.26182      14.76060 
1 1 1 -14 2  30 o 173.8678 7.921810  98.07495       8.131147  92.72422       12.28340  102.2484       10.84822  168.4558 12.19232 179.2797 10.11769 -10.82394      15.84362 
1 1 1 -14 2  31 o 77.18382 10.08920  22.06541       4.297718  25.32614       5.483025  16.87038       6.920809  88.19270 10.39540 66.17493 17.29462 22.01776       20.17841 
1 1 1 -14 2  32 o 159.3492 8.148923  86.21098       7.662003  88.68169       11.86076  84.44151       10.03746  159.7291 12.41602 158.9694 10.55757 0.7597046      16.29785 
1 1 1 -14 3  1  o 294.8408 14.84448  262.6813       25.83035  263.5802       39.91627  262.0337       33.88060  295.0162 22.62339 294.6655 19.22541 0.3507385      29.68896 
1 1 1 -14 3  2  o 289.6519 15.60141  250.5556       26.76694  277.8291       41.48260  231.0994       35.03685  302.8440 22.90344 276.4599 21.19077 26.38412       31.20283 
1 1 1 -14 3  3  o 324.8314 16.29615  322.1296       31.03432  306.4093       48.27878  333.1996       40.51364  317.5679 25.41988 332.0949 20.39824 -14.52707      32.59230 
1 1 1 -14 3  4  o 98.33155 10.70536  29.92286       5.866814  31.02671       7.391952  28.04396       9.643958  101.6751 12.15621 94.98799 17.62513 6.687119       21.41071 
1 1 1 -14 3  5  o 217.9910 11.10515  142.5269       14.45134  131.5099       19.86054  154.9235       21.06739  209.0511 15.88519 226.9308 15.52283 -17.87971      22.21030 
1 1 1 -14 3  6  o 129.8538 14.57949  61.59180       9.291196  75.95518       11.31875  31.91957       16.26842  159.0874 11.89642 100.6201 26.62182 58.46739       29.15898 
1 1 1 -14 3  7  o 140.1684 8.487605  54.24567       6.538908  47.89898       7.664458  71.22031       12.53454  126.3892 10.13970 153.9475 13.61412 -27.55822      16.97521 
1 1 1 -14 3  8  o 108.4796 13.04113  35.36087       8.460763  35.36087       8.460763  0.000000       0.000000  108.4796 13.04113 ?        ?        ?              ?        
1 1 1 -14 3  9  o 255.2868 18.80879  199.1584       28.61755  177.8343       39.84963  221.8670       41.12305  240.9563 27.65283 269.6173 25.50300 -28.66100      37.61758 
1 1 1 -14 3  10 o 538.9336 70.14661  1023.021       226.0936  1023.021       226.0936  0.000000       0.000000  538.9336 70.14661 ?        ?        ?              ?        
1 1 1 -14 3  11 o 254.3779 29.02387  200.2451       44.15511  200.2451       44.15511  0.000000       0.000000  254.3779 29.02387 ?        ?        ?              ?        
1 1 1 -14 3  12 f 337.1276 40.00653  365.7635       80.66248  365.7635       80.66248  0.000000       0.000000  337.1276 40.00653 ?        ?        ?              ?        
1 1 1 -14 3  13 o 189.1822 15.49744  109.6924       17.49354  107.7382       23.85264  111.9669       25.73350  187.5023 21.27078 190.8621 22.54410 -3.359711      30.99488 
1 1 1 -14 3  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 3  15 o 188.1203 22.32610  109.6322       25.11856  0.000000       0.000000  109.6322       25.11856  ?        ?        188.1203 22.32610 ?              ?        
1 1 1 -14 3  16 f 76.14610 17.88877  18.49317       8.008202  0.000000       0.000000  18.49317       8.008202  ?        ?        76.14610 17.88877 ?              ?        
1 1 1 -14 3  17 f 137.4931 16.65831  58.09211       13.69802  0.000000       0.000000  58.09211       13.69802  ?        ?        137.4931 16.65831 ?              ?        
1 1 1 -14 3  18 o 114.3216 14.36777  40.02863       9.823453  0.000000       0.000000  40.02863       9.823453  ?        ?        114.3216 14.36777 ?              ?        
1 1 1 -14 3  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 3  20 o 94.00867 11.93349  27.01689       6.709370  0.000000       0.000000  27.01689       6.709370  ?        ?        94.00867 11.93349 ?              ?        
1 1 1 -14 3  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 3  22 o 151.5634 9.920095  70.03762       8.992002  70.03762       8.992002  0.000000       0.000000  151.5634 9.920095 ?        ?        ?              ?        
1 1 1 -14 3  23 o 109.5116 5.731556  33.77725       3.512891  43.96841       6.485723  29.54626       4.178957  120.1714 9.024250 98.85189 7.068653 21.31947       11.46311 
1 1 1 -14 3  24 o 232.3907 7.546174  164.5982       10.42622  179.4656       15.82628  153.1978       13.85865  241.4042 10.96195 223.3772 10.37375 18.02698       15.09235 
1 1 1 -14 3  25 o 128.0102 6.082150  47.23751       4.490654  60.85084       7.700990  40.22344       5.527767  141.0526 9.128919 114.9678 8.039467 26.08477       12.16430 
1 1 1 -14 3  26 o 54.29439 8.934782  9.570385       2.844713  9.831175       4.119142  9.332591       3.933350  54.97688 12.77186 53.61189 12.49804 1.364990       17.86956 
1 1 1 -14 3  27 o 91.36158 7.234986  25.88092       3.946067  25.54983       5.731287  26.17934       5.441174  90.69972 10.56574 92.02344 9.886620 -1.323715      14.46997 
1 1 1 -14 3  28 o 81.25057 15.70431  22.29517       7.355055  0.000000       0.000000  22.29517       7.355055  ?        ?        81.25057 15.70431 ?              ?        
1 1 1 -14 3  29 o 53.15052 10.94975  9.042086       3.588526  6.977670       4.434626  12.95826       6.107868  45.69439 14.47220 60.60666 16.43604 -14.91227      21.89950 
1 1 1 -14 3  30 o 58.84140 10.73940  11.40850       3.759172  8.208559       4.688272  17.17004       6.290877  48.33240 14.81541 69.35040 15.55129 -21.01801      21.47881 
1 1 1 -14 3  31 o 88.38785 7.455885  25.99876       3.615143  24.51880       6.393521  26.69432       4.383105  84.82468 12.60293 91.95100 7.970382 -7.126320      14.91177 
1 1 1 -14 3  32 o 30.00392 13.72439  -1.056756      5.521834  0.000000       0.000000  -1.056756      5.521834  ?        ?        30.00392 13.72439 ?              ?        
1 1 1 -14 4  1  o 510.4500 33.09119  805.9724       83.83849  851.0353       178.7461  793.2627       94.92812  512.0262 58.37112 508.8736 31.19167 3.152618       66.18238 
1 1 1 -14 4  2  f 387.8774 23.13053  428.2522       46.96689  534.4350       96.75314  395.5173       53.72093  414.8780 38.99405 360.8768 24.89077 54.00122       46.26107 
1 1 1 -14 4  3  o 557.4432 33.34894  955.4833       111.1806  0.000000       0.000000  955.4833       111.1806  ?        ?        557.4432 33.34894 ?              ?        
1 1 1 -14 4  4  o 144.1316 12.63839  66.23829       10.10273  51.66651       16.72517  74.60943       12.67672  130.6743 21.40100 157.5888 13.45040 -26.91449      25.27678 
1 1 1 -14 4  5  o 202.8553 15.57401  123.8471       18.89440  0.000000       0.000000  123.8471       18.89440  ?        ?        202.8553 15.57401 ?              ?        
1 1 1 -14 4  6  o 236.4730 16.21521  173.3699       20.59505  161.0141       38.06867  178.4825       24.48805  229.5963 27.72404 243.3496 16.82586 -13.75331      32.43042 
1 1 1 -14 4  7  o 463.6240 28.38485  658.3358       78.70437  0.000000       0.000000  658.3358       78.70437  ?        ?        463.6240 28.38485 ?              ?        
1 1 1 -14 4  8  o 293.7756 19.28354  283.4697       28.92038  225.9073       55.12449  305.3305       33.97100  269.6873 34.17730 317.8639 17.86984 -48.17657      38.56707 
1 1 1 -14 4  9  o 325.6754 37.79898  333.9848       73.62262  333.9848       73.62262  0.000000       0.000000  325.6754 37.79898 ?        ?        ?              ?        
1 1 1 -14 4  10 o 338.0044 22.59893  348.9462       45.68321  0.000000       0.000000  348.9462       45.68321  ?        ?        338.0044 22.59893 ?              ?        
1 1 1 -14 4  11 o 46.65086 14.31126  6.574942       4.373643  6.574942       4.373643  0.000000       0.000000  46.65086 14.31126 ?        ?        ?              ?        
1 1 1 -14 4  12 o 241.8905 28.02915  182.4036       40.54852  0.000000       0.000000  182.4036       40.54852  ?        ?        241.8905 28.02915 ?              ?        
1 1 1 -14 4  13 o 118.0281 13.34501  42.11083       9.419994  42.11083       9.419994  0.000000       0.000000  118.0281 13.34501 ?        ?        ?              ?        
1 1 1 -14 4  14 o 250.9587 29.26715  199.6202       43.92673  199.6202       43.92673  0.000000       0.000000  250.9587 29.26715 ?        ?        ?              ?        
1 1 1 -14 4  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 4  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 4  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 4  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 4  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 4  20 o 107.8367 19.32861  37.85518       12.00771  0.000000       0.000000  37.85518       12.00771  ?        ?        107.8367 19.32861 ?              ?        
1 1 1 -14 4  21 o 145.3881 13.50811  77.78127       8.599765  85.42902       9.799549  52.15989       17.93661  167.5212 9.781155 123.2550 25.18343 44.26615       27.01622 
1 1 1 -14 4  22 o 123.6750 10.32102  46.76534       7.633982  46.76534       7.633982  0.000000       0.000000  123.6750 10.32102 ?        ?        ?              ?        
1 1 1 -14 4  23 o 95.79365 10.03584  28.08949       5.749586  28.08949       5.749586  0.000000       0.000000  95.79365 10.03584 ?        ?        ?              ?        
1 1 1 -14 4  24 o 124.1831 9.895201  47.28829       7.349089  47.28829       7.349089  0.000000       0.000000  124.1831 9.895201 ?        ?        ?              ?        
1 1 1 -14 4  25 o 211.9802 11.82227  139.7150       14.98795  139.7150       14.98795  0.000000       0.000000  211.9802 11.82227 ?        ?        ?              ?        
1 1 1 -14 4  26 o 46.93113 13.83104  7.138043       4.145522  7.138043       4.145522  0.000000       0.000000  46.93113 13.83104 ?        ?        ?              ?        
1 1 1 -14 4  27 o 80.45143 12.11451  20.40716       5.828893  0.000000       0.000000  20.40716       5.828893  ?        ?        80.45143 12.11451 ?              ?        
1 1 1 -14 4  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 4  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 4  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 4  31 o 36.84517 14.76768  3.836296       4.949463  3.836296       4.949463  0.000000       0.000000  36.84517 14.76768 ?        ?        ?              ?        
1 1 1 -14 5  1  o 620.5661 25.18196  1183.332       93.09662  1094.560       125.1288  1293.399       139.3302  594.9452 35.16689 646.1870 36.05295 -51.24182      50.36393 
1 1 1 -14 5  2  o 177.2821 20.16442  75.71252       19.10338  200.4561       36.28105  27.86199       22.47057  256.9232 23.61187 97.64102 32.69395 159.2821       40.32883 
1 1 1 -14 5  3  o 309.5375 16.08930  284.3878       29.32418  326.8857       46.72064  256.7637       37.66772  327.9847 23.81820 291.0903 21.63691 36.89438       32.17860 
1 1 1 -14 5  4  o 499.5389 25.51535  780.4157       72.79362  755.2285       121.2217  794.6204       91.03472  490.2894 41.34106 508.7883 29.91739 -18.49887      51.03071 
1 1 1 -14 5  5  o 245.8233 13.27398  181.1106       19.38823  196.2017       29.52400  169.6681       25.70847  254.6602 19.38509 236.9863 18.13872 17.67387       26.54797 
1 1 1 -14 5  6  f 634.8528 32.25459  1299.488       115.9209  1252.297       195.6534  1325.013       143.8967  618.7894 52.86865 650.9161 36.96404 -32.12665      64.50918 
1 1 1 -14 5  7  o 168.4150 12.20337  84.83371       11.74465  88.79907       19.97940  82.73996       14.51787  171.1372 19.52054 165.6928 14.65052 5.444382       24.40674 
1 1 1 -14 5  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 5  9  o 369.0154 25.57272  449.6809       46.49388  394.5678       95.09777  466.9925       53.29810  347.3614 45.77649 390.6695 22.81161 -43.30807      51.14545 
1 1 1 -14 5  10 o 253.9644 17.03692  202.0004       22.99381  190.2563       43.28710  206.6168       27.13932  247.0230 29.30048 260.9059 17.39277 -13.88287      34.07384 
1 1 1 -14 5  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 5  12 o 98.98924 14.61546  29.69226       8.652605  0.000000       0.000000  29.69226       8.652605  ?        ?        98.98924 14.61546 ?              ?        
1 1 1 -14 5  13 o 299.6365 20.25852  276.2610       36.30352  0.000000       0.000000  276.2610       36.30352  ?        ?        299.6365 20.25852 ?              ?        
1 1 1 -14 5  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 5  15 o 258.8184 31.01477  218.2975       48.00760  218.2975       48.00760  0.000000       0.000000  258.8184 31.01477 ?        ?        ?              ?        
1 1 1 -14 5  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 5  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 5  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 5  19 o 221.0151 18.38075  154.0829       24.29582  0.000000       0.000000  154.0829       24.29582  ?        ?        221.0151 18.38075 ?              ?        
1 1 1 -14 5  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 5  21 o 49.54162 13.56744  7.859923       4.138038  7.859923       4.138038  0.000000       0.000000  49.54162 13.56744 ?        ?        ?              ?        
1 1 1 -14 5  22 o 300.9082 14.60492  283.8194       26.28329  283.8194       26.28329  0.000000       0.000000  300.9082 14.60492 ?        ?        ?              ?        
1 1 1 -14 5  23 o 113.6149 6.607268  38.16806       4.416397  48.09808       7.014320  31.64598       5.684651  125.4613 9.348234 101.7685 9.339941 23.69279       13.21454 
1 1 1 -14 5  24 o 36.00195 11.15336  4.012338       2.649036  0.000000       0.000000  4.012338       2.649036  ?        ?        36.00195 11.15336 ?              ?        
1 1 1 -14 5  25 o 162.0178 10.05116  80.88378       9.739242  0.000000       0.000000  80.88378       9.739242  ?        ?        162.0178 10.05116 ?              ?        
1 1 1 -14 5  26 o 69.34579 7.819252  14.80028       3.191873  16.01180       5.050599  13.99463       4.118623  71.48193 11.81409 67.20966 10.24646 4.272263       15.63850 
1 1 1 -14 5  27 o 30.21359 12.89389  0.4198779      4.114757  0.4198779      4.114757  0.000000       0.000000  30.21359 12.89389 ?        ?        ?              ?        
1 1 1 -14 5  28 o 208.9138 12.66009  141.0597       15.81795  141.0597       15.81795  0.000000       0.000000  208.9138 12.66009 ?        ?        ?              ?        
1 1 1 -14 5  29 o 64.84892 11.85231  17.92499       4.927352  21.27126       5.570167  5.885327       10.56563  80.96326 11.50360 48.73458 20.72622 32.22867       23.70462 
1 1 1 -14 5  30 o 34.99673 11.00173  0.6293719      3.671515  -0.1185190E-03 4.074929  3.344730       8.463286  28.32358 12.45208 41.66988 18.14105 -13.34630      22.00345 
1 1 1 -14 5  31 o 103.7343 12.34092  37.39264       7.656250  37.39264       7.656250  0.000000       0.000000  103.7343 12.34092 ?        ?        ?              ?        
1 1 1 -14 6  1  o 346.6078 22.22141  342.8062       33.82725  416.1899       87.65931  329.9662       36.66740  362.9921 40.37891 330.2234 18.56633 32.76871       44.44283 
1 1 1 -14 6  2  o 368.6956 14.54510  413.6619       31.52044  406.0654       49.08720  418.9919       41.11750  365.2872 22.46919 372.1039 18.47635 -6.816772      29.09021 
1 1 1 -14 6  3  o 452.1239 15.52402  618.4178       41.28535  640.7625       64.99112  603.3007       53.45698  458.2912 23.71189 445.9566 20.04313 12.33456       31.04804 
1 1 1 -14 6  4  o 265.9044 13.73345  212.9293       21.83995  212.9293       21.83995  0.000000       0.000000  265.9044 13.73345 ?        ?        ?              ?        
1 1 1 -14 6  5  o 584.1624 21.35560  1034.758       71.06929  1132.335       122.6760  985.4658       87.19127  601.6478 34.09344 566.6771 25.72711 34.97070       42.71121 
1 1 1 -14 6  6  o 296.3805 34.09613  275.6378       60.43673  275.6378       60.43673  0.000000       0.000000  296.3805 34.09613 ?        ?        ?              ?        
1 1 1 -14 6  7  o 417.0681 23.82109  495.7854       42.84444  627.0996       114.1253  474.2421       46.22554  439.3501 43.43350 394.7861 19.57825 44.56400       47.64217 
1 1 1 -14 6  8  o 373.6576 21.88427  407.2884       35.46337  483.6577       92.54675  394.1445       38.39408  387.0942 39.97590 360.2210 17.82169 26.87320       43.76854 
1 1 1 -14 6  9  o 512.3420 35.36026  885.3674       70.52141  887.8469       194.8714  884.9938       75.64873  488.7638 66.66575 535.9203 23.60234 -47.15659      70.72053 
1 1 1 -14 6  10 o 147.2504 14.16325  74.68139       10.52244  49.86699       18.24477  87.04913       12.88047  124.7004 25.32813 169.8005 12.68371 -45.10011      28.32650 
1 1 1 -14 6  11 o 226.5171 16.39182  156.1726       22.20621  0.000000       0.000000  156.1726       22.20621  ?        ?        226.5171 16.39182 ?              ?        
1 1 1 -14 6  12 o 280.6345 19.02085  249.8555       27.71778  244.1405       54.34267  251.8651       32.22467  274.7903 33.06688 286.4788 18.80831 -11.68845      38.04170 
1 1 1 -14 6  13 o 200.6631 15.31946  122.7852       18.38474  0.000000       0.000000  122.7852       18.38474  ?        ?        200.6631 15.31946 ?              ?        
1 1 1 -14 6  14 o 271.5687 33.08748  243.7672       53.73900  243.7672       53.73900  0.000000       0.000000  271.5687 33.08748 ?        ?        ?              ?        
1 1 1 -14 6  15 o 253.4301 30.85831  212.2883       46.77099  212.2883       46.77099  0.000000       0.000000  253.4301 30.85831 ?        ?        ?              ?        
1 1 1 -14 6  16 o 277.8585 19.09345  241.5493       31.72885  0.000000       0.000000  241.5493       31.72885  ?        ?        277.8585 19.09345 ?              ?        
1 1 1 -14 6  17 o 92.71337 12.85265  26.31568       7.126583  0.000000       0.000000  26.31568       7.126583  ?        ?        92.71337 12.85265 ?              ?        
1 1 1 -14 6  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 6  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 6  20 o 112.5690 12.70448  39.11491       8.553063  0.000000       0.000000  39.11491       8.553063  ?        ?        112.5690 12.70448 ?              ?        
1 1 1 -14 6  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 6  22 o 257.7005 13.20865  207.0685       20.35729  207.0685       20.35729  0.000000       0.000000  257.7005 13.20865 ?        ?        ?              ?        
1 1 1 -14 6  23 o 86.92987 6.813630  21.59883       3.420463  31.02751       5.750844  16.43750       4.254880  100.6390 9.554739 73.22071 9.716438 27.41833       13.62726 
1 1 1 -14 6  24 o 125.4000 10.22760  48.45996       7.670392  48.45996       7.670392  0.000000       0.000000  125.4000 10.22760 ?        ?        ?              ?        
1 1 1 -14 6  25 o 224.5692 12.42208  158.4363       16.68365  158.4363       16.68365  0.000000       0.000000  224.5692 12.42208 ?        ?        ?              ?        
1 1 1 -14 6  26 o 136.5923 10.72426  58.24957       8.760716  58.24957       8.760716  0.000000       0.000000  136.5923 10.72426 ?        ?        ?              ?        
1 1 1 -14 6  27 o 162.6025 11.25182  83.71661       10.94199  83.71661       10.94199  0.000000       0.000000  162.6025 11.25182 ?        ?        ?              ?        
1 1 1 -14 6  28 o 75.86769 12.19750  18.70550       5.534443  18.70550       5.534443  0.000000       0.000000  75.86769 12.19750 ?        ?        ?              ?        
1 1 1 -14 6  29 o 23.63707 11.04907  -2.927820      3.876639  -2.927820      3.876639  0.000000       0.000000  23.63707 11.04907 ?        ?        ?              ?        
1 1 1 -14 6  30 o 105.2292 11.57330  37.39849       7.283492  37.39849       7.283492  0.000000       0.000000  105.2292 11.57330 ?        ?        ?              ?        
1 1 1 -14 7  1  o 130.1130 8.156041  50.73957       6.326873  45.42394       8.686258  56.74664       9.233933  122.8615 11.82145 137.3645 11.23999 -14.50298      16.31208 
1 1 1 -14 7  2  o 304.0650 18.14256  314.6462       23.94014  240.7610       55.80803  331.3087       26.50248  276.6273 33.73303 331.5027 13.36759 -54.87537      36.28512 
1 1 1 -14 7  3  o 351.0061 16.56056  373.1630       34.76450  0.000000       0.000000  373.1630       34.76450  ?        ?        351.0061 16.56056 ?              ?        
1 1 1 -14 7  4  o 228.3398 11.31181  162.7242       14.43896  143.2277       24.49777  173.1023       17.87350  216.9842 18.87783 239.6953 12.46820 -22.71112      22.62363 
1 1 1 -14 7  5  o 265.3809 11.99541  215.8042       17.96488  207.0549       30.67484  220.3718       22.16353  260.5829 19.68294 270.1787 13.71644 -9.595795      23.99081 
1 1 1 -14 7  6  o 232.9053 11.59821  159.2801       14.89622  178.3133       27.57211  151.4345       17.70208  241.8286 19.06409 223.9821 13.21492 17.84644       23.19642 
1 1 1 -14 7  7  o 135.2673 10.32648  50.98469       7.502347  65.64610       14.93342  46.03501       8.676812  146.9486 16.99212 123.5861 11.73936 23.36257       20.65296 
1 1 1 -14 7  8  o 240.4965 14.25184  160.5874       16.35731  206.5381       38.69146  150.5874       18.04963  257.8434 25.09070 223.1495 13.52465 34.69394       28.50367 
1 1 1 -14 7  9  o 304.2527 18.21869  274.9434       24.85451  311.5912       61.62351  267.8235       27.16176  311.5574 33.07212 296.9480 15.29435 14.60941       36.43738 
1 1 1 -14 7  10 o 283.8242 18.13943  249.0695       22.79602  257.5475       56.04816  247.3891       24.95317  282.2544 33.20277 285.3941 14.61957 -3.139771      36.27886 
1 1 1 -14 7  11 o 241.1743 15.95765  181.2004       17.55603  180.8689       41.29769  181.2735       19.39588  237.8875 29.02737 244.4611 13.26641 -6.573593      31.91529 
1 1 1 -14 7  12 o 241.2339 17.77855  202.7134       18.52284  155.3727       43.04208  213.4733       20.52016  217.3045 33.11908 265.1633 12.93960 -47.85883      35.55709 
1 1 1 -14 7  13 o 325.1893 23.11931  376.6295       30.17389  309.3659       76.67506  388.9550       32.82225  294.0643 43.59790 356.3143 15.40241 -62.25003      46.23863 
1 1 1 -14 7  14 o 145.7152 16.97287  65.63615       14.79130  65.63615       14.79130  0.000000       0.000000  145.7152 16.97287 ?        ?        ?              ?        
1 1 1 -14 7  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 7  17 o 146.7235 10.98719  65.65289       9.641236  0.000000       0.000000  65.65289       9.641236  ?        ?        146.7235 10.98719 ?              ?        
1 1 1 -14 7  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 7  19 o 142.5798 10.52524  62.14373       8.975038  0.000000       0.000000  62.14373       8.975038  ?        ?        142.5798 10.52524 ?              ?        
1 1 1 -14 7  20 o 168.8116 10.59881  87.33956       10.70055  87.33956       10.70055  0.000000       0.000000  168.8116 10.59881 ?        ?        ?              ?        
1 1 1 -14 7  21 o 147.9205 10.42441  67.16293       9.222026  67.16293       9.222026  0.000000       0.000000  147.9205 10.42441 ?        ?        ?              ?        
1 1 1 -14 7  22 o 163.1834 10.60796  82.01175       10.35271  82.01175       10.35271  0.000000       0.000000  163.1834 10.60796 ?        ?        ?              ?        
1 1 1 -14 7  23 o 77.45837 12.12818  18.70355       5.618369  18.70355       5.618369  0.000000       0.000000  77.45837 12.12818 ?        ?        ?              ?        
1 1 1 -14 7  24 o 180.2583 11.23038  101.1006       12.10699  101.1006       12.10699  0.000000       0.000000  180.2583 11.23038 ?        ?        ?              ?        
1 1 1 -14 7  25 o 119.1435 10.59895  44.21504       7.552303  44.21504       7.552303  0.000000       0.000000  119.1435 10.59895 ?        ?        ?              ?        
1 1 1 -14 7  26 o 145.4787 10.95705  66.66138       9.533215  66.66138       9.533215  0.000000       0.000000  145.4787 10.95705 ?        ?        ?              ?        
1 1 1 -14 7  27 o 177.5548 11.65678  101.3052       12.37820  101.3052       12.37820  0.000000       0.000000  177.5548 11.65678 ?        ?        ?              ?        
1 1 1 -14 7  28 o 132.5333 11.30700  57.23221       8.962280  57.23221       8.962280  0.000000       0.000000  132.5333 11.30700 ?        ?        ?              ?        
1 1 1 -14 7  29 o 38.00198 14.21727  4.621723       4.354394  4.621723       4.354394  0.000000       0.000000  38.00198 14.21727 ?        ?        ?              ?        
1 1 1 -14 7  30 f 86.31654 12.26318  26.02178       6.330580  26.02178       6.330580  0.000000       0.000000  86.31654 12.26318 ?        ?        ?              ?        
1 1 1 -14 8  1  o 195.7356 14.95019  116.0738       17.50100  116.0738       17.50100  0.000000       0.000000  195.7356 14.95019 ?        ?        ?              ?        
1 1 1 -14 8  2  o 335.0164 22.07364  345.3460       44.22689  345.3460       44.22689  0.000000       0.000000  335.0164 22.07364 ?        ?        ?              ?        
1 1 1 -14 8  3  o 159.1296 11.65804  76.34580       11.09488  0.000000       0.000000  76.34580       11.09488  ?        ?        159.1296 11.65804 ?              ?        
1 1 1 -14 8  4  o 235.0774 12.97059  166.9874       18.23547  0.000000       0.000000  166.9874       18.23547  ?        ?        235.0774 12.97059 ?              ?        
1 1 1 -14 8  5  o 133.4272 10.41755  54.68752       7.831766  51.83560       13.37059  56.17707       9.662944  130.4146 17.14265 136.4398 11.84192 -6.025146      20.83510 
1 1 1 -14 8  6  o 61.17984 12.92686  9.415970       4.455025  16.90748       9.500692  7.304434       5.043941  73.13625 20.75664 49.22343 15.41352 23.91281       25.85372 
1 1 1 -14 8  7  o 91.14754 12.36630  23.28212       5.586258  31.07939       12.19660  21.21218       6.284157  98.55057 21.31363 83.74451 12.54713 14.80606       24.73259 
1 1 1 -14 8  8  o 366.2328 14.66798  407.7173       30.53388  437.0385       52.72819  392.9243       37.45247  374.2417 23.55832 358.2238 17.48154 16.01788       29.33596 
1 1 1 -14 8  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 8  10 o 250.0391 15.14675  182.2313       17.77974  216.6684       42.09293  174.7530       19.61549  260.4261 27.02579 239.6522 13.68584 20.77383       30.29349 
1 1 1 -14 8  11 o 81.02654 11.89187  19.91958       5.762670  0.000000       0.000000  19.91958       5.762670  ?        ?        81.02654 11.89187 ?              ?        
1 1 1 -14 8  12 o 100.6641 13.62028  28.02569       5.938760  38.94781       15.63921  26.18536       6.419620  108.4628 24.66668 92.86537 11.55871 15.59745       27.24057 
1 1 1 -14 8  13 o 59.08608 15.44049  6.608748       4.628188  15.42698       15.41777  5.735431       4.851956  73.50074 26.88623 44.67143 15.19097 28.82931       30.88098 
1 1 1 -14 8  14 o 197.8571 11.94606  119.4383       14.13587  0.000000       0.000000  119.4383       14.13587  ?        ?        197.8571 11.94606 ?              ?        
1 1 1 -14 8  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 8  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 8  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 8  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 8  19 o 84.20850 11.16690  21.80322       5.623867  21.80322       5.623867  0.000000       0.000000  84.20850 11.16690 ?        ?        ?              ?        
1 1 1 -14 8  20 o 143.1627 10.28363  62.89165       8.804864  62.89165       8.804864  0.000000       0.000000  143.1627 10.28363 ?        ?        ?              ?        
1 1 1 -14 8  21 o 67.39619 8.350269  12.66009       3.129687  22.71595       5.461816  7.744235       3.818802  85.86494 10.63592 48.92744 12.87576 36.93751       16.70054 
1 1 1 -14 8  22 o 53.07875 13.87237  9.215444       4.452748  9.215444       4.452748  0.000000       0.000000  53.07875 13.87237 ?        ?        ?              ?        
1 1 1 -14 8  23 o 78.56986 12.12142  19.33189       5.695813  19.33189       5.695813  0.000000       0.000000  78.56986 12.12142 ?        ?        ?              ?        
1 1 1 -14 8  24 o 218.6964 12.40702  151.1350       16.22764  151.1350       16.22764  0.000000       0.000000  218.6964 12.40702 ?        ?        ?              ?        
1 1 1 -14 8  25 o 52.05334 15.12014  9.165045       4.986271  9.165045       4.986271  0.000000       0.000000  52.05334 15.12014 ?        ?        ?              ?        
1 1 1 -14 8  26 o 39.06902 14.68559  4.287534       4.656686  4.287534       4.656686  0.000000       0.000000  39.06902 14.68559 ?        ?        ?              ?        
1 1 1 -14 8  27 o 129.1818 11.34434  54.24025       8.764490  54.24025       8.764490  0.000000       0.000000  129.1818 11.34434 ?        ?        ?              ?        
1 1 1 -14 8  28 o 132.9879 11.27333  58.69440       8.966246  58.69440       8.966246  0.000000       0.000000  132.9879 11.27333 ?        ?        ?              ?        
1 1 1 -14 8  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 9  1  o 158.3341 9.729091  76.26985       8.838927  75.27932       14.68286  76.83283       11.06936  157.1981 15.61770 159.4700 11.60639 -2.271881      19.45818 
1 1 1 -14 9  2  o 90.77849 11.76857  26.27632       5.700050  24.00071       10.27482  27.28801       6.850930  86.56511 20.21321 94.99187 12.05915 -8.426765      23.53714 
1 1 1 -14 9  3  o 122.0904 16.91196  45.58634       12.34872  45.58634       12.34872  0.000000       0.000000  122.0904 16.91196 ?        ?        ?              ?        
1 1 1 -14 9  4  o 232.2748 17.88184  165.5643       24.84052  165.5643       24.84052  0.000000       0.000000  232.2748 17.88184 ?        ?        ?              ?        
1 1 1 -14 9  5  o 179.0530 11.66902  96.98419       12.49574  0.000000       0.000000  96.98419       12.49574  ?        ?        179.0530 11.66902 ?              ?        
1 1 1 -14 9  6  o 137.0497 11.70966  56.85805       9.597732  0.000000       0.000000  56.85805       9.597732  ?        ?        137.0497 11.70966 ?              ?        
1 1 1 -14 9  7  o 131.0343 11.05036  51.94400       8.659801  0.000000       0.000000  51.94400       8.659801  ?        ?        131.0343 11.05036 ?              ?        
1 1 1 -14 9  8  o 115.4235 11.45863  40.37611       7.909938  0.000000       0.000000  40.37611       7.909938  ?        ?        115.4235 11.45863 ?              ?        
1 1 1 -14 9  9  o 164.0179 10.06186  83.39552       9.250473  78.82092       15.92291  85.72604       11.36510  159.9091 16.64957 168.1266 11.30291 -8.217529      20.12372 
1 1 1 -14 9  10 o 187.4409 17.07512  108.7642       19.14143  108.7642       19.14143  0.000000       0.000000  187.4409 17.07512 ?        ?        ?              ?        
1 1 1 -14 9  11 o 92.19340 21.16380  27.87781       11.42239  27.87781       11.42239  0.000000       0.000000  92.19340 21.16380 ?        ?        ?              ?        
1 1 1 -14 9  12 o 146.5776 10.95990  59.25894       8.021530  80.39520       17.99754  54.01939       8.960786  159.9541 18.81358 133.2012 11.24842 26.75287       21.91980 
1 1 1 -14 9  13 o 96.60936 13.55579  30.15512       5.740437  29.69242       14.24095  30.24489       6.272613  93.50519 24.98803 99.71353 10.51836 -6.208344      27.11158 
1 1 1 -14 9  14 o 265.9612 18.38075  233.4665       21.20065  236.8530       52.26165  232.7994       23.19489  257.4963 33.93640 274.4262 14.13254 -16.92990      36.76151 
1 1 1 -14 9  15 o 298.5763 14.83223  277.3336       26.48550  0.000000       0.000000  277.3336       26.48550  ?        ?        298.5763 14.83223 ?              ?        
1 1 1 -14 9  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 9  17 o 127.6163 9.898975  49.73437       7.555140  0.000000       0.000000  49.73437       7.555140  ?        ?        127.6163 9.898975 ?              ?        
1 1 1 -14 9  18 o 117.1502 6.894483  41.85245       4.824121  44.75292       7.016650  39.25241       6.643322  121.0040 9.695802 113.2965 9.804437 7.707558       13.78897 
1 1 1 -14 9  19 o 231.5860 7.958534  165.7663       10.96479  167.7826       14.82944  163.3344       16.28579  233.5405 10.61735 229.6314 11.85854 3.909073       15.91707 
1 1 1 -14 9  20 o 26.55033 7.881549  0.3414827      1.747958  1.671056       3.870178  0.7675243E-03  1.959163  32.28411 13.01656 20.81655 8.890688 11.46756       15.76310 
1 1 1 -14 9  21 o 81.52143 11.87045  20.70347       5.787424  20.70347       5.787424  0.000000       0.000000  81.52143 11.87045 ?        ?        ?              ?        
1 1 1 -14 9  22 o 71.82466 13.65980  16.82139       5.653218  16.82139       5.653218  0.000000       0.000000  71.82466 13.65980 ?        ?        ?              ?        
1 1 1 -14 9  23 o 67.48875 14.09873  15.08844       5.507109  15.08844       5.507109  0.000000       0.000000  67.48875 14.09873 ?        ?        ?              ?        
1 1 1 -14 9  24 o 91.67753 11.85984  26.70841       6.502616  26.70841       6.502616  0.000000       0.000000  91.67753 11.85984 ?        ?        ?              ?        
1 1 1 -14 9  25 f 173.6805 11.61517  96.79046       12.06487  96.79046       12.06487  0.000000       0.000000  173.6805 11.61517 ?        ?        ?              ?        
1 1 1 -14 9  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 9  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 9  28 o 38.29551 14.55791  4.912631       4.607055  4.912631       4.607055  0.000000       0.000000  38.29551 14.55791 ?        ?        ?              ?        
1 1 1 -14 10 1  f 311.5927 11.23568  298.3063       20.89771  291.1651       30.27535  304.8050       28.88153  307.7406 16.44970 315.4448 15.30913 -7.704163      22.47136 
1 1 1 -14 10 2  o 70.36595 12.17988  18.61983       5.377969  3.590078       10.58166  23.85407       6.244606  52.06116 21.32455 88.67074 11.77547 -36.60958      24.35977 
1 1 1 -14 10 3  o 99.79855 11.22188  30.91628       6.006603  31.35474       10.82045  30.72098       7.221446  99.01279 18.96343 100.5843 12.00460 -1.571503      22.44375 
1 1 1 -14 10 4  o 106.0267 11.60500  34.11599       7.358793  0.000000       0.000000  34.11599       7.358793  ?        ?        106.0267 11.60500 ?              ?        
1 1 1 -14 10 5  o 106.0357 17.42426  34.79297       11.04976  34.79297       11.04976  0.000000       0.000000  106.0357 17.42426 ?        ?        ?              ?        
1 1 1 -14 10 6  o 146.3389 16.03457  66.01564       14.03341  66.01564       14.03341  0.000000       0.000000  146.3389 16.03457 ?        ?        ?              ?        
1 1 1 -14 10 7  o 65.74318 13.58307  13.68774       5.163984  0.000000       0.000000  13.68774       5.163984  ?        ?        65.74318 13.58307 ?              ?        
1 1 1 -14 10 8  o 248.7604 13.27282  189.4223       19.74653  0.000000       0.000000  189.4223       19.74653  ?        ?        248.7604 13.27282 ?              ?        
1 1 1 -14 10 9  o 182.9412 10.01752  97.30894       10.21607  118.8004       18.82178  88.33296       12.16378  195.7388 16.07821 170.1436 11.95382 25.59518       20.03504 
1 1 1 -14 10 10 o 84.06043 19.46246  23.15351       9.591463  23.15351       9.591463  0.000000       0.000000  84.06043 19.46246 ?        ?        ?              ?        
1 1 1 -14 10 11 o 78.34506 11.86464  18.77359       5.559204  0.000000       0.000000  18.77359       5.559204  ?        ?        78.34506 11.86464 ?              ?        
1 1 1 -14 10 12 o 129.2105 11.63034  57.22572       7.440082  43.26379       13.77610  62.97504       8.840201  114.6127 20.86650 143.8083 10.27855 -29.19561      23.26068 
1 1 1 -14 10 13 o 69.08673 12.05526  17.14794       4.412857  10.14294       10.05205  18.82024       4.911433  59.63420 21.72520 78.53926 10.45623 -18.90506      24.11052 
1 1 1 -14 10 14 o 251.1527 13.16857  195.1555       19.77984  0.000000       0.000000  195.1555       19.77984  ?        ?        251.1527 13.16857 ?              ?        
1 1 1 -14 10 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 10 16 o 114.9702 13.70362  47.87869       6.624727  36.77317       15.62212  50.31364       7.315017  101.5691 25.69774 128.3713 9.527989 -26.80217      27.40723 
1 1 1 -14 10 17 o 94.14080 8.996038  27.03572       5.064954  27.03572       5.064954  0.000000       0.000000  94.14080 8.996038 ?        ?        ?              ?        
1 1 1 -14 10 18 o 24.23625 6.879475  1.067676       1.381397  -0.8334817     3.096701  1.539979       1.543478  24.39267 10.78358 24.07982 8.545355 0.3128433      13.75895 
1 1 1 -14 10 19 o 277.4728 9.827372  242.9041       16.30687  244.3442       23.23020  241.5050       22.89623  278.2174 13.96118 276.7281 13.83453 1.489319       19.65474 
1 1 1 -14 10 20 o 66.55928 5.247973  13.23528       2.070202  11.60762       2.719350  15.47891       3.192703  61.78767 7.358969 71.33089 7.484014 -9.543221      10.49595 
1 1 1 -14 10 21 o 30.40523 13.28561  -0.4560872     4.576350  -0.4560872     4.576350  0.000000       0.000000  30.40523 13.28561 ?        ?        ?              ?        
1 1 1 -14 10 22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 10 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 10 24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 10 25 o 77.27774 12.78093  19.91891       5.906948  19.91891       5.906948  0.000000       0.000000  77.27774 12.78093 ?        ?        ?              ?        
1 1 1 -14 10 26 o 104.9742 12.00813  37.15123       7.538831  37.15123       7.538831  0.000000       0.000000  104.9742 12.00813 ?        ?        ?              ?        
1 1 1 -14 10 27 o 23.83402 11.32647  -3.865527      4.389578  -3.865527      4.389578  0.000000       0.000000  23.83402 11.32647 ?        ?        ?              ?        
1 1 1 -14 11 1  f 76.38519 11.89814  21.04793       5.389376  9.384102       9.028665  27.50440       6.717392  57.78365 20.65039 94.98672 11.82474 -37.20307      23.79628 
1 1 1 -14 11 2  o 195.4283 9.244082  115.9557       10.72144  124.6868       16.41217  109.4558       14.16059  201.5993 13.61228 189.2574 12.51072 12.34190       18.48816 
1 1 1 -14 11 3  o 117.0584 9.753464  43.49788       6.492470  36.75009       10.46721  47.71734       8.277092  108.8770 16.07490 125.2397 11.05069 -16.36270      19.50693 
1 1 1 -14 11 4  f 141.4375 11.45040  60.96001       9.685714  0.000000       0.000000  60.96001       9.685714  ?        ?        141.4375 11.45040 ?              ?        
1 1 1 -14 11 5  f 93.70414 10.45711  28.10905       5.331331  25.64702       9.083293  29.40295       6.584884  89.16653 17.65781 98.24175 11.20742 -9.075226      20.91422 
1 1 1 -14 11 6  o 64.72889 11.84384  10.20220       4.892639  24.85400       8.697118  3.418438       5.917866  87.84076 17.17060 41.61702 16.31799 46.22374       23.68768 
1 1 1 -14 11 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 11 8  o 145.2472 10.88680  64.33990       9.457021  0.000000       0.000000  64.33990       9.457021  ?        ?        145.2472 10.88680 ?              ?        
1 1 1 -14 11 9  o 165.7876 11.04003  83.95225       10.94634  0.000000       0.000000  83.95225       10.94634  ?        ?        165.7876 11.04003 ?              ?        
1 1 1 -14 11 10 o 97.39091 11.15667  29.01703       6.498292  0.000000       0.000000  29.01703       6.498292  ?        ?        97.39091 11.15667 ?              ?        
1 1 1 -14 11 11 o 55.13668 12.52196  7.443479       3.194485  12.73500       10.14892  6.861571       3.365553  63.88244 21.96562 46.39092 12.02953 17.49152       25.04392 
1 1 1 -14 11 12 o 51.97396 11.36801  9.117995       3.464694  3.067794       9.084285  10.14788       3.747996  47.42060 19.62585 56.52732 11.47836 -9.106720      22.73602 
1 1 1 -14 11 13 o 163.7641 9.674080  80.23871       8.675112  91.88122       16.29379  75.63277       10.24844  170.5455 15.97481 156.9828 10.91589 13.56270       19.34816 
1 1 1 -14 11 14 o 76.82855 22.25650  20.29576       10.81690  20.29576       10.81690  0.000000       0.000000  76.82855 22.25650 ?        ?        ?              ?        
1 1 1 -14 11 15 o 119.3015 9.514130  43.52572       6.788304  0.000000       0.000000  43.52572       6.788304  ?        ?        119.3015 9.514130 ?              ?        
1 1 1 -14 11 16 o 28.79943 11.92826  0.8381219      3.359434  0.8381219      3.359434  0.000000       0.000000  28.79943 11.92826 ?        ?        ?              ?        
1 1 1 -14 11 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 11 18 o 81.26688 11.12232  20.48937       5.405744  20.48937       5.405744  0.000000       0.000000  81.26688 11.12232 ?        ?        ?              ?        
1 1 1 -14 11 19 o 32.17347 10.52224  3.115733       2.331783  0.000000       0.000000  3.115733       2.331783  ?        ?        32.17347 10.52224 ?              ?        
1 1 1 -14 11 20 o 68.52899 7.596858  15.11609       2.782796  14.10970       4.915277  15.59084       3.375947  65.68084 12.97327 71.37715 7.908427 -5.696312      15.19372 
1 1 1 -14 11 21 f 71.16515 13.68937  16.79679       5.614807  16.79679       5.614807  0.000000       0.000000  71.16515 13.68937 ?        ?        ?              ?        
1 1 1 -14 11 22 o 135.8266 11.38542  58.81372       9.248687  58.81372       9.248687  0.000000       0.000000  135.8266 11.38542 ?        ?        ?              ?        
1 1 1 -14 11 23 o 33.40668 14.04306  1.516726       4.759060  1.516726       4.759060  0.000000       0.000000  33.40668 14.04306 ?        ?        ?              ?        
1 1 1 -14 11 24 o 69.63406 14.37107  17.17912       5.786430  17.17912       5.786430  0.000000       0.000000  69.63406 14.37107 ?        ?        ?              ?        
1 1 1 -14 11 25 o 107.9538 11.73129  39.35478       7.574079  39.35478       7.574079  0.000000       0.000000  107.9538 11.73129 ?        ?        ?              ?        
1 1 1 -14 11 26 o 73.89168 13.85603  20.13907       5.898280  20.13907       5.898280  0.000000       0.000000  73.89168 13.85603 ?        ?        ?              ?        
1 1 1 -14 12 1  o 53.54563 11.51991  9.186154       4.393347  2.918339       7.054775  13.15677       5.615057  43.21565 17.52134 63.87561 14.96116 -20.65996      23.03983 
1 1 1 -14 12 2  o 142.8436 9.381500  65.18328       7.704625  49.34099       11.53271  77.95340       10.35428  125.8748 15.31955 159.8125 10.83335 -33.93765      18.76300 
1 1 1 -14 12 3  o 156.0121 9.629762  75.94835       8.642474  72.20418       14.09911  78.20199       10.93848  152.1653 15.49280 159.8588 11.44126 -7.693527      19.25952 
1 1 1 -14 12 4  o 151.0207 8.866470  69.39158       7.880970  74.34010       12.45985  66.09162       10.17486  155.1523 13.42791 146.8890 11.58225 8.263306       17.73294 
1 1 1 -14 12 5  o 249.4888 14.91021  193.8177       22.24750  193.8177       22.24750  0.000000       0.000000  249.4888 14.91021 ?        ?        ?              ?        
1 1 1 -14 12 6  o 86.41793 11.50979  26.05188       5.467353  16.65383       8.842689  31.86801       6.956368  70.86245 19.99487 101.9734 11.40642 -31.11096      23.01958 
1 1 1 -14 12 7  o 63.98375 12.10633  14.12852       4.461546  10.03044       8.919451  15.49604       5.152451  58.10408 20.55058 69.86342 12.80338 -11.75933      24.21266 
1 1 1 -14 12 8  o 116.8167 9.896261  39.26245       6.333136  50.69268       12.15890  35.00690       7.418983  126.9039 16.02038 106.7294 11.62288 20.17448       19.79252 
1 1 1 -14 12 9  o 68.91445 21.16665  15.80842       9.564062  15.80842       9.564062  0.000000       0.000000  68.91445 21.16665 ?        ?        ?              ?        
1 1 1 -14 12 10 o 51.76202 13.60226  8.643044       4.265857  0.000000       0.000000  8.643044       4.265857  ?        ?        51.76202 13.60226 ?              ?        
1 1 1 -14 12 11 o 84.76551 10.59010  22.05139       5.368657  0.000000       0.000000  22.05139       5.368657  ?        ?        84.76551 10.59010 ?              ?        
1 1 1 -14 12 12 o 128.4215 17.94970  53.24105       13.78610  53.24105       13.78610  0.000000       0.000000  128.4215 17.94970 ?        ?        ?              ?        
1 1 1 -14 12 13 o 53.46088 20.47626  7.508704       9.157505  7.508704       9.157505  0.000000       0.000000  53.46088 20.47626 ?        ?        ?              ?        
1 1 1 -14 12 14 f 124.5733 9.731088  47.60527       7.249912  0.000000       0.000000  47.60527       7.249912  ?        ?        124.5733 9.731088 ?              ?        
1 1 1 -14 12 15 o 58.37531 10.55353  13.39094       3.557707  2.769108       8.653057  15.55178       3.902845  45.48854 19.01705 71.26208 9.157493 -25.77354      21.10706 
1 1 1 -14 12 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 12 17 o 94.50285 7.565787  27.27076       4.217027  30.43943       6.656505  25.14643       5.450282  98.82538 11.26241 90.18031 10.10557 8.645065       15.13157 
1 1 1 -14 12 18 o 80.32718 26.94345  25.23126       15.26136  25.23126       15.26136  0.000000       0.000000  80.32718 26.94345 ?        ?        ?              ?        
1 1 1 -14 12 19 o 74.40668 14.28926  18.43618       6.127555  18.43618       6.127555  0.000000       0.000000  74.40668 14.28926 ?        ?        ?              ?        
1 1 1 -14 12 20 o 172.9563 11.75919  95.48270       12.16354  95.48270       12.16354  0.000000       0.000000  172.9563 11.75919 ?        ?        ?              ?        
1 1 1 -14 12 21 o 78.80309 12.88621  20.35140       6.073162  20.35140       6.073162  0.000000       0.000000  78.80309 12.88621 ?        ?        ?              ?        
1 1 1 -14 12 22 o 45.77574 15.70613  7.265143       5.187501  7.265143       5.187501  0.000000       0.000000  45.77574 15.70613 ?        ?        ?              ?        
1 1 1 -14 12 23 o 36.95350 14.71947  3.726057       4.886065  3.726057       4.886065  0.000000       0.000000  36.95350 14.71947 ?        ?        ?              ?        
1 1 1 -14 12 24 o 124.0636 11.39337  52.15616       8.453623  52.15616       8.453623  0.000000       0.000000  124.0636 11.39337 ?        ?        ?              ?        
1 1 1 -14 13 1  o 127.3415 11.56625  49.89579       8.808640  0.000000       0.000000  49.89579       8.808640  ?        ?        127.3415 11.56625 ?              ?        
1 1 1 -14 13 2  o 127.4184 9.822301  52.58038       7.128929  36.58269       10.43351  66.58931       9.763472  107.5684 16.21807 147.2684 11.08533 -39.69996      19.64460 
1 1 1 -14 13 3  o 98.13723 10.31654  31.90520       5.587560  23.99203       8.585419  37.71983       7.359487  85.45535 17.39026 110.8191 11.10418 -25.36375      20.63308 
1 1 1 -14 13 4  o 180.6178 9.098261  101.9713       9.701030  95.05073       14.62419  107.4099       12.96400  174.5011 14.01288 186.7344 11.60830 -12.23328      18.19652 
1 1 1 -14 13 5  o 116.2742 8.926579  41.52273       6.060916  43.62575       9.773437  40.20856       7.725935  118.2407 13.82083 114.3076 11.30133 3.933067       17.85316 
1 1 1 -14 13 6  o 202.0539 9.632994  127.9243       11.46481  123.7653       17.62481  130.9751       15.09496  198.4030 14.85354 205.7048 12.26991 -7.301727      19.26599 
1 1 1 -14 13 7  o 63.94844 15.34801  13.39523       5.795202  0.000000       0.000000  13.39523       5.795202  ?        ?        63.94844 15.34801 ?              ?        
1 1 1 -14 13 8  o 81.06461 10.85345  21.50642       4.810084  20.03743       8.356978  22.23418       5.882113  77.30077 18.35106 84.82844 11.59433 -7.527672      21.70690 
1 1 1 -14 13 9  o 45.62583 10.85251  6.551229       3.638115  1.095227       6.985585  8.581878       4.261701  39.81155 16.88922 51.44011 13.63314 -11.62856      21.70503 
1 1 1 -14 13 10 o 75.47172 11.67951  21.17673       4.913855  11.86832       8.989814  25.14280       5.868044  60.65178 20.67746 90.29166 10.86674 -29.63989      23.35901 
1 1 1 -14 13 11 o 84.62166 19.10089  24.32355       9.437542  24.32355       9.437542  0.000000       0.000000  84.62166 19.10089 ?        ?        ?              ?        
1 1 1 -14 13 12 o 158.7170 10.78016  77.84141       10.23281  0.000000       0.000000  77.84141       10.23281  ?        ?        158.7170 10.78016 ?              ?        
1 1 1 -14 13 13 o 48.45127 9.310622  7.692235       2.915446  4.434671       4.257084  10.56960       4.000951  39.67595 14.17980 57.22659 12.06996 -17.55064      18.62124 
1 1 1 -14 13 14 o 55.93219 8.837019  9.738482       2.862441  13.26191       4.547357  7.426130       3.683861  64.10587 12.30830 47.75850 12.68374 16.34737       17.67404 
1 1 1 -14 13 15 o 85.30860 21.84709  26.24743       11.19509  26.24743       11.19509  0.000000       0.000000  85.30860 21.84709 ?        ?        ?              ?        
1 1 1 -14 13 16 o 43.31353 9.484036  5.208471       2.947823  9.881183       4.496880  1.687545       3.903510  54.51004 13.78509 32.11702 13.02916 22.39302       18.96807 
1 1 1 -14 13 17 o 123.3424 7.358498  47.32083       5.360456  49.53187       8.330632  45.75848       7.002765  125.4014 11.10783 121.2834 9.654324 4.117950       14.71700 
1 1 1 -14 13 18 o 206.1506 8.490381  135.3596       10.43535  150.3590       15.39537  122.6108       14.19342  216.8076 11.87324 195.4937 12.13970 21.31386       16.98076 
1 1 1 -14 13 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 13 20 o 66.40855 15.24893  15.72828       5.928521  15.72828       5.928521  0.000000       0.000000  66.40855 15.24893 ?        ?        ?              ?        
1 1 1 -14 13 21 o 90.76929 12.38428  27.74639       6.722893  27.74639       6.722893  0.000000       0.000000  90.76929 12.38428 ?        ?        ?              ?        
1 1 1 -14 13 22 o 52.35552 9.368177  9.099432       2.825654  9.099432       2.825654  0.000000       0.000000  52.35552 9.368177 ?        ?        ?              ?        
1 1 1 -14 13 23 o 64.67303 15.33350  16.27259       5.840597  16.27259       5.840597  0.000000       0.000000  64.67303 15.33350 ?        ?        ?              ?        
1 1 1 -14 14 1  o 76.61982 17.62834  19.63251       7.909927  19.63251       7.909927  0.000000       0.000000  76.61982 17.62834 ?        ?        ?              ?        
1 1 1 -14 14 2  f 81.88146 15.44113  21.87832       7.284256  0.000000       0.000000  21.87832       7.284256  ?        ?        81.88146 15.44113 ?              ?        
1 1 1 -14 14 3  o 56.31394 15.34402  10.41158       5.308472  0.000000       0.000000  10.41158       5.308472  ?        ?        56.31394 15.34402 ?              ?        
1 1 1 -14 14 4  o 138.5356 8.757841  58.16147       7.158787  71.33564       11.24930  49.19512       9.280508  151.3501 12.42787 125.7211 12.34290 25.62901       17.51568 
1 1 1 -14 14 5  o 155.4578 8.960055  74.42771       8.147897  80.22332       13.13971  70.80692       10.38577  159.7286 13.75488 151.1871 11.48624 8.541519       17.92011 
1 1 1 -14 14 6  o 74.24906 10.46238  15.95275       4.468234  27.58647       7.624846  9.868154       5.514269  93.67110 13.61066 54.82702 15.89326 38.84408       20.92476 
1 1 1 -14 14 7  o 80.87777 10.24320  20.21297       4.571415  23.59619       8.090888  18.62647       5.540535  84.38947 16.62243 77.36607 11.97443 7.023407       20.48639 
1 1 1 -14 14 8  o 98.03499 10.86505  30.58811       5.574481  32.23254       10.49454  29.94177       6.579424  97.78267 18.62566 98.28731 11.19294 -0.5046387     21.73010 
1 1 1 -14 14 9  o 37.72123 10.76458  2.005858       3.277140  4.713487       6.704179  1.155753       3.756532  44.69002 17.41084 30.75243 12.66362 13.93759       21.52916 
1 1 1 -14 14 10 o 227.1284 15.29638  165.6235       20.77813  165.6235       20.77813  0.000000       0.000000  227.1284 15.29638 ?        ?        ?              ?        
1 1 1 -14 14 11 o 171.6208 9.204507  94.36400       9.175814  86.35351       14.41061  99.82645       11.89998  164.1644 14.67767 179.0773 11.11115 -14.91298      18.40901 
1 1 1 -14 14 12 o 74.17448 10.75542  17.12702       4.771206  17.12702       4.771206  0.000000       0.000000  74.17448 10.75542 ?        ?        ?              ?        
1 1 1 -14 14 13 o 124.0522 9.451568  47.59528       7.012207  47.59528       7.012207  0.000000       0.000000  124.0522 9.451568 ?        ?        ?              ?        
1 1 1 -14 14 14 o 76.74113 8.092810  17.68121       3.621240  23.28030       5.969153  14.42049       4.555236  85.82201 11.62968 67.66026 11.25721 18.16175       16.18562 
1 1 1 -14 14 15 o 34.77264 9.602410  2.533435       2.654296  3.975099       4.985948  1.963281       3.135535  39.23684 15.08977 30.30845 11.87956 8.928389       19.20482 
1 1 1 -14 14 16 o 52.39909 9.942745  9.493782       3.079673  8.640246       5.417111  9.901383       3.743475  50.14352 16.00734 54.65466 11.79821 -4.511139      19.88549 
1 1 1 -14 14 17 f 97.52739 7.677547  30.33184       4.316720  31.10138       7.130551  29.88665       5.423466  97.62958 12.21224 97.42520 9.308064 0.2043762      15.35509 
1 1 1 -14 14 18 o 53.59876 16.24563  10.54078       5.658773  10.54078       5.658773  0.000000       0.000000  53.59876 16.24563 ?        ?        ?              ?        
1 1 1 -14 14 19 f 121.4249 11.73844  49.20210       8.524412  49.20210       8.524412  0.000000       0.000000  121.4249 11.73844 ?        ?        ?              ?        
1 1 1 -14 14 20 o 26.48075 12.01285  -1.098874      4.120445  -1.098874      4.120445  0.000000       0.000000  26.48075 12.01285 ?        ?        ?              ?        
1 1 1 -14 14 21 o 81.98547 13.27420  24.11346       6.508659  24.11346       6.508659  0.000000       0.000000  81.98547 13.27420 ?        ?        ?              ?        
1 1 1 -14 15 1  o 110.4523 9.496771  38.81761       6.140201  37.04462       9.572953  40.05688       8.003421  107.6235 14.87280 113.2811 11.81332 -5.657616      18.99354 
1 1 1 -14 15 2  o 59.63371 11.59091  12.22879       4.985220  2.066668       7.786634  19.28745       6.489608  42.58986 17.93624 76.67755 14.68631 -34.08769      23.18181 
1 1 1 -14 15 3  o 106.0060 14.96239  36.00518       9.485878  36.00518       9.485878  0.000000       0.000000  106.0060 14.96239 ?        ?        ?              ?        
1 1 1 -14 15 4  o 98.88379 15.41707  31.49352       9.117449  31.49352       9.117449  0.000000       0.000000  98.88379 15.41707 ?        ?        ?              ?        
1 1 1 -14 15 5  o 82.63924 12.63446  21.50263       6.244382  0.000000       0.000000  21.50263       6.244382  ?        ?        82.63924 12.63446 ?              ?        
1 1 1 -14 15 6  o 45.46477 11.12136  6.510031       3.904264  -0.6589196     7.787159  8.917225       4.512392  38.96201 17.16857 51.96753 14.14140 -13.00552      22.24273 
1 1 1 -14 15 7  o 74.27800 11.76324  18.32764       4.765036  19.50483       8.716599  17.82591       5.690592  74.58710 19.36850 73.96890 13.35503 0.6181946      23.52649 
1 1 1 -14 15 8  o 42.59553 11.03338  5.147158       3.525753  4.494407       6.316016  5.442641       4.249483  43.16702 16.87663 42.02404 14.21694 1.142982       22.06677 
1 1 1 -14 15 9  o 47.32053 18.58943  5.710940       7.693388  5.710940       7.693388  0.000000       0.000000  47.32053 18.58943 ?        ?        ?              ?        
1 1 1 -14 15 10 o 21.99456 7.063618  -1.167491      1.919869  -4.853210      3.914420  -0.5616419E-04 2.203041  22.09025 10.55290 21.89888 9.392285 0.1913700      14.12724 
1 1 1 -14 15 11 o 34.13111 9.140316  2.413289       2.503661  4.828605       4.243851  1.123897       3.100742  40.08540 14.17563 28.17682 11.54266 11.90858       18.28063 
1 1 1 -14 15 12 o 94.16360 7.658862  28.67598       4.148318  36.91404       5.835670  20.26088       5.898044  108.9759 8.953935 79.35131 12.42818 29.62460       15.31772 
1 1 1 -14 15 13 f 69.40683 8.563046  15.62357       3.384514  22.02403       5.061130  10.44586       4.552088  83.51986 10.13238 55.29380 13.80717 28.22606       17.12609 
1 1 1 -14 15 14 o 50.39529 14.71590  8.858539       4.712121  8.858539       4.712121  0.000000       0.000000  50.39529 14.71590 ?        ?        ?              ?        
1 1 1 -14 15 15 o 76.69241 14.53591  20.56798       6.423139  20.56798       6.423139  0.000000       0.000000  76.69241 14.53591 ?        ?        ?              ?        
1 1 1 -14 15 16 o 87.06518 13.07167  25.75905       6.806467  25.75905       6.806467  0.000000       0.000000  87.06518 13.07167 ?        ?        ?              ?        
1 1 1 -14 15 17 o 71.32329 8.586137  16.43328       3.466566  21.24259       5.982787  14.00259       4.253315  78.66593 12.71659 63.98065 11.54017 14.68528       17.17227 
1 1 1 -14 15 18 o 65.59782 13.49205  15.62548       5.116455  15.62548       5.116455  0.000000       0.000000  65.59782 13.49205 ?        ?        ?              ?        
1 1 1 -14 15 19 o 41.56033 19.82584  -0.8331751E-03 13.71387  -0.8331751E-03 13.71387  0.000000       0.000000  41.56033 19.82584 ?        ?        ?              ?        
1 1 1 -14 16 1  o 88.33754 10.73833  25.38052       5.409645  28.39975       8.812935  23.55513       6.852527  91.13606 16.78758 85.53901 13.39492 5.597054       21.47666 
1 1 1 -14 16 2  o 57.37692 12.27520  10.51872       4.499725  15.49483       7.485068  7.702691       5.630789  66.16521 18.29998 48.58863 16.36561 17.57658       24.55041 
1 1 1 -14 16 3  o 109.8842 10.92640  42.64637       6.431814  29.14206       9.933178  52.39595       8.440052  90.72559 18.91944 129.0428 10.93617 -38.31718      21.85280 
1 1 1 -14 16 4  o 68.04778 12.33114  16.06240       4.999976  17.99741       7.692340  14.64680       6.579442  71.28403 18.03080 64.81153 16.82613 6.472504       24.66228 
1 1 1 -14 16 5  o 36.27374 15.88879  0.000000       6.581141  0.000000       6.581141  0.000000       0.000000  36.27374 15.88879 ?        ?        ?              ?        
1 1 1 -14 16 6  o 64.02090 18.51518  14.75282       7.491546  14.75282       7.491546  0.000000       0.000000  64.02090 18.51518 ?        ?        ?              ?        
1 1 1 -14 16 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 16 8  o 55.65155 13.89917  10.57653       4.612321  0.000000       0.000000  10.57653       4.612321  ?        ?        55.65155 13.89917 ?              ?        
1 1 1 -14 16 9  f 48.55626 9.856417  8.283131       3.026421  6.463559       5.006960  9.330610       3.798941  44.41739 15.41949 52.69514 12.28150 -8.277756      19.71283 
1 1 1 -14 16 10 o 39.43153 8.748658  5.258945       2.517375  1.586833       4.194278  7.326584       3.147289  32.06526 13.30845 46.79780 11.35963 -14.73254      17.49732 
1 1 1 -14 16 11 o 66.70074 9.139810  14.27811       3.380115  18.61899       5.844523  12.09649       4.143331  73.48152 13.80609 59.91995 11.98067 13.56157       18.27962 
1 1 1 -14 16 12 o 64.87733 15.47741  15.30843       5.921393  15.30843       5.921393  0.000000       0.000000  64.87733 15.47741 ?        ?        ?              ?        
1 1 1 -14 16 13 o 61.62363 8.894496  13.53304       3.190195  16.74261       4.313911  9.659337       4.739261  71.84818 10.03943 51.39910 14.68530 20.44908       17.78899 
1 1 1 -14 16 14 o 162.0924 7.852039  87.62815       7.606949  83.79843       10.69389  91.55089       10.82297  158.2060 11.30229 165.9788 10.90304 -7.772751      15.70408 
1 1 1 -14 16 15 o 51.33504 12.62181  7.659838       3.637480  18.56267       9.457558  5.767037       3.940595  62.51935 21.20908 40.15074 13.68997 22.36861       25.24362 
1 1 1 -14 16 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -14 17 1  o 101.5187 11.63231  37.79546       6.510671  29.63927       10.10753  43.57949       8.511715  87.93994 19.70639 115.0975 12.36530 -27.15758      23.26462 
1 1 1 -14 17 2  o 50.98851 11.66491  9.613080       4.152347  6.333310       7.209299  11.24125       5.079508  45.68266 17.97942 56.29436 14.86677 -10.61170      23.32981 
1 1 1 -14 17 3  o 30.58081 13.20098  0.5248516      4.406188  0.000000       0.000000  0.5248516      4.406188  ?        ?        30.58081 13.20098 ?              ?        
1 1 1 -14 17 4  o 36.83958 10.65792  1.170718       3.145648  7.739275       6.963375  -0.5134143     3.525924  47.72088 17.95419 25.95828 11.48964 21.76261       21.31584 
1 1 1 -14 17 5  o 70.36639 13.20280  17.01735       5.352112  0.000000       0.000000  17.01735       5.352112  ?        ?        70.36639 13.20280 ?              ?        
1 1 1 -14 17 6  o 25.95271 12.60218  -8.332926      6.149846  -8.332926      6.149846  0.000000       0.000000  25.95271 12.60218 ?        ?        ?              ?        
1 1 1 -14 17 7  o 19.92793 6.682911  -3.089018      2.108412  -2.808937      3.224736  -3.298151      2.786522  21.19285 9.960705 18.66302 8.912328 2.529827       13.36582 
1 1 1 -14 17 8  o 32.18357 12.68598  2.609447       3.594277  2.609447       3.594277  0.000000       0.000000  32.18357 12.68598 ?        ?        ?              ?        
1 1 1 -14 17 9  o 32.61419 9.278024  1.351074       2.439856  5.846637       5.075486  0.000000       2.782436  41.40285 15.37694 23.82553 10.38636 17.57732       18.55605 
1 1 1 -14 17 10 o 30.79032 13.52339  0.5414768      4.796005  0.5414768      4.796005  0.000000       0.000000  30.79032 13.52339 ?        ?        ?              ?        
1 1 1 -14 17 11 o 67.56429 10.64363  13.25661       4.368409  32.72169       8.304511  5.809990       5.136482  94.44437 14.70252 40.68422 15.39427 53.76015       21.28727 
1 1 1 -14 17 12 o 49.83674 14.43563  9.530502       4.550738  0.000000       0.000000  9.530502       4.550738  ?        ?        49.83674 14.43563 ?              ?        
1 1 1 -14 18 1  o 33.75694 12.99154  3.401282       3.697636  0.000000       0.000000  3.401282       3.697636  ?        ?        33.75694 12.99154 ?              ?        
1 1 1 -14 18 2  o 58.43050 11.44837  11.22676       4.069099  22.11483       7.485482  6.659806       4.847945  74.35634 17.17840 42.50465 15.13813 31.85169       22.89673 
1 1 1 -14 18 3  o 49.76038 10.52868  10.34656       3.951282  2.525995       6.942148  14.09416       4.805637  37.25484 16.31864 62.26592 13.30843 -25.01109      21.05735 
1 1 1 -14 18 4  o 43.83355 9.069432  6.914923       2.724753  10.11055       3.848368  3.702585       3.858416  53.07847 12.35455 34.58862 13.28095 18.48985       18.13886 
1 1 1 -14 18 5  o 20.96347 10.03174  -3.844815      3.569542  -3.844815      3.569542  0.000000       0.000000  20.96347 10.03174 ?        ?        ?              ?        
1 1 1 -14 18 6  o 48.44006 9.812333  9.126228       3.007061  7.555871       4.972998  10.03135       3.775484  44.13035 15.36442 52.74976 12.20909 -8.619411      19.62467 
1 1 1 -13 0  1  o 361.5804 26.12601  410.8928       54.15883  337.7891       74.58601  492.4271       78.76941  325.1048 39.98236 398.0560 33.64053 -0.000000      0.000000 
1 1 1 -13 0  2  o 178.4016 12.92661  99.25744       13.06568  77.36313       18.17476  122.6746       18.79622  156.5353 20.36632 200.2679 15.92488 -0.000000      0.000000 
1 1 1 -13 0  3  o 103.8407 15.73847  39.55970       8.070430  57.67852       11.34972  21.02905       11.47798  136.4856 14.26079 71.19569 28.06114 -0.000000      0.000000 
1 1 1 -13 0  4  o 427.1866 64.36750  703.4206       136.0842  996.2055       192.7127  412.2137       192.1927  553.8768 59.95687 300.4965 113.9205 -0.000000      0.000000 
1 1 1 -13 0  5  o 20.28164 7.643281  1.758862       1.308143  2.304285       1.429159  -1.058755      3.248287  23.23215 10.01199 17.33112 11.55158 -0.000000      0.000000 
1 1 1 -13 0  6  f 135.5283 16.12829  57.40106       12.58424  57.40106       12.58424  0.000000       0.000000  135.5283 16.12829 135.5283 16.12829 -0.000000      0.000000 
1 1 1 -13 0  7  o 162.9117 13.99327  83.37573       13.00560  91.25334       18.40522  75.51952       18.38021  171.4094 18.49941 154.4140 21.00043 -0.000000      0.000000 
1 1 1 -13 0  8  o 290.0801 35.15281  266.0817       58.60251  0.000000       0.000000  266.0817       58.60251  290.0801 35.15281 290.0801 35.15281 -0.000000      0.000000 
1 1 1 -13 0  9  o 409.7293 50.67075  539.3871       119.0634  0.000000       0.000000  539.3871       119.0634  409.7293 50.67075 409.7293 50.67075 -0.000000      0.000000 
1 1 1 -13 0  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  11 f 503.5040 64.06805  834.7640       184.4071  0.000000       0.000000  834.7640       184.4071  503.5040 64.06805 503.5040 64.06805 -0.000000      0.000000 
1 1 1 -13 0  12 f 316.6729 38.80750  320.0356       70.54230  0.000000       0.000000  320.0356       70.54230  316.6729 38.80750 316.6729 38.80750 -0.000000      0.000000 
1 1 1 -13 0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  15 o 143.3539 17.85804  64.75054       14.66922  0.000000       0.000000  64.75054       14.66922  143.3539 17.85804 143.3539 17.85804 -0.000000      0.000000 
1 1 1 -13 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  18 o 38.11176 14.85087  5.986677       3.229594  0.000000       0.000000  5.986677       3.229594  38.11176 14.85087 38.11176 14.85087 -0.000000      0.000000 
1 1 1 -13 0  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  22 o 201.9170 11.00582  124.2447       13.20027  0.000000       0.000000  124.2447       13.20027  201.9170 11.00582 201.9170 11.00582 -0.000000      0.000000 
1 1 1 -13 0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  24 o 53.09942 12.75093  9.867834       3.511881  0.000000       0.000000  9.867834       3.511881  53.09942 12.75093 53.09942 12.75093 -0.000000      0.000000 
1 1 1 -13 0  25 o 85.58919 10.56635  23.16430       5.187314  0.000000       0.000000  23.16430       5.187314  85.58919 10.56635 85.58919 10.56635 -0.000000      0.000000 
1 1 1 -13 0  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 0  30 o 63.73312 15.16148  14.57510       5.015565  0.000000       0.000000  14.57510       5.015565  63.73312 15.16148 63.73312 15.16148 -0.000000      0.000000 
1 1 1 -13 0  31 o 114.6625 11.39911  42.15613       7.639729  0.000000       0.000000  42.15613       7.639729  114.6625 11.39911 114.6625 11.39911 -0.000000      0.000000 
1 1 1 -13 0  32 o 64.21968 16.26129  15.57926       5.400570  0.000000       0.000000  15.57926       5.400570  64.21968 16.26129 64.21968 16.26129 -0.000000      0.000000 
1 1 1 -13 0  33 f 37.13175 17.54030  6.975101       4.405788  0.000000       0.000000  6.975101       4.405788  37.13175 17.54030 37.13175 17.54030 -0.000000      0.000000 
1 1 1 -13 1  1  f 252.1213 11.56641  192.0366       17.36197  214.9965       24.74521  169.7745       24.36624  267.1002 15.49069 237.1424 17.18039 29.95772       23.13281 
1 1 1 -13 1  2  o 188.1344 14.26065  111.2883       15.09138  68.59401       21.31876  154.1728       21.36620  150.1072 23.74729 226.1616 15.79655 -76.05437      28.52130 
1 1 1 -13 1  3  o 283.1733 18.41903  244.8661       31.17050  256.4080       44.20176  233.4486       43.96270  289.9358 25.49127 276.4109 26.59395 13.52490       36.83807 
1 1 1 -13 1  4  o 523.4090 27.91189  857.7214       87.28973  899.9097       123.5372  815.6569       123.3556  536.8487 38.47686 509.9693 40.44535 26.87936       55.82378 
1 1 1 -13 1  5  o 321.5462 21.84763  308.3855       40.08004  288.3896       49.07893  348.4207       69.44582  307.4370 26.69271 335.6555 34.59442 -28.21854      43.69525 
1 1 1 -13 1  6  o 340.3400 20.49353  354.7547       41.56581  389.3849       58.88859  320.3720       58.67783  357.2793 27.55986 323.4007 30.33799 33.87860       40.98706 
1 1 1 -13 1  7  o 380.7127 43.91822  454.6356       99.99734  0.000000       0.000000  454.6356       99.99734  ?        ?        380.7127 43.91822 ?              ?        
1 1 1 -13 1  8  o 242.4299 16.90445  179.6638       23.02638  182.5403       28.24538  173.9641       39.75944  245.9478 19.20252 238.9121 27.82632 7.035736       33.80889 
1 1 1 -13 1  9  o 208.2543 14.65129  133.3587       17.05317  137.8340       20.91282  124.4771       29.46095  213.9789 16.34164 202.5298 24.32268 11.44902       29.30259 
1 1 1 -13 1  10 o 414.3934 31.44446  558.2491       71.70111  593.3282       87.83489  488.1837       124.1354  439.0219 33.45297 389.7650 53.25330 49.25690       62.88891 
1 1 1 -13 1  11 o 539.1989 48.19696  988.3142       154.8025  898.4736       218.9102  1078.177       218.9373  511.3401 71.58297 567.0576 64.55745 -55.71744      96.39391 
1 1 1 -13 1  12 o 327.2136 26.66573  335.9170       52.09544  357.3922       73.67727  314.4455       73.67089  338.1858 36.42771 316.2413 38.95211 21.94452       53.33146 
1 1 1 -13 1  13 o 281.5863 32.33418  247.0282       54.45273  247.0282       54.45273  0.000000       0.000000  281.5863 32.33418 ?        ?        ?              ?        
1 1 1 -13 1  14 o 407.8146 36.01642  558.5636       87.75159  532.1353       124.0739  585.0137       124.1251  396.9847 52.25889 418.6446 49.57559 -21.65988      72.03284 
1 1 1 -13 1  15 o 149.7601 16.85737  68.12816       15.09844  0.000000       0.000000  68.12816       15.09844  ?        ?        149.7601 16.85737 ?              ?        
1 1 1 -13 1  16 o 193.1945 21.94031  115.1058       25.35034  0.000000       0.000000  115.1058       25.35034  ?        ?        193.1945 21.94031 ?              ?        
1 1 1 -13 1  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 1  18 o 137.1844 15.92905  57.57906       13.06895  0.000000       0.000000  57.57906       13.06895  ?        ?        137.1844 15.92905 ?              ?        
1 1 1 -13 1  19 o 179.1787 20.72803  100.5141       22.21215  0.000000       0.000000  100.5141       22.21215  ?        ?        179.1787 20.72803 ?              ?        
1 1 1 -13 1  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 1  21 o 156.5265 10.75647  83.64236       7.956614  90.05428       9.082865  62.49027       16.49702  172.5297 8.802632 140.5233 19.62958 32.00647       21.51295 
1 1 1 -13 1  22 o 178.1290 8.757640  96.13764       9.329706  0.000000       0.000000  96.13764       9.329706  ?        ?        178.1290 8.757640 ?              ?        
1 1 1 -13 1  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 1  24 o 150.5801 9.600098  69.18262       8.645486  0.000000       0.000000  69.18262       8.645486  ?        ?        150.5801 9.600098 ?              ?        
1 1 1 -13 1  25 o 54.29855 11.43897  9.418988       3.597420  9.418988       3.597420  0.000000       0.000000  54.29855 11.43897 ?        ?        ?              ?        
1 1 1 -13 1  26 o 330.6661 11.40491  350.5168       22.49278  380.4381       31.93655  321.0665       31.68414  345.5844 15.45210 315.7478 16.77858 29.83661       22.80983 
1 1 1 -13 1  27 o 252.8233 9.384439  201.5234       14.16300  187.8422       20.01733  215.2379       20.04170  243.7723 13.73015 261.8743 12.79662 -18.10199      18.76888 
1 1 1 -13 1  28 o 105.5663 7.467371  34.55006       4.674426  40.85826       6.794795  28.88224       6.440683  114.9421 9.884412 96.19051 11.19576 18.75161       14.93474 
1 1 1 -13 1  29 o 110.0312 7.660244  37.83444       5.014049  43.57261       7.335388  32.80216       6.869400  118.0362 10.39110 102.0261 11.25799 16.01006       15.32049 
1 1 1 -13 1  30 o 89.22951 8.693307  26.54972       4.293819  17.87798       6.059187  35.29738       6.085655  72.39503 14.50008 106.0640 9.593853 -33.66897      17.38661 
1 1 1 -13 1  31 o 119.6781 11.41113  46.74676       8.167505  46.74676       8.167505  0.000000       0.000000  119.6781 11.41113 ?        ?        ?              ?        
1 1 1 -13 1  32 o 151.0086 11.91605  77.13580       10.76169  77.13580       10.76169  0.000000       0.000000  151.0086 11.91605 ?        ?        ?              ?        
1 1 1 -13 1  33 o 92.04401 12.39930  29.86615       6.825571  29.86615       6.825571  0.000000       0.000000  92.04401 12.39930 ?        ?        ?              ?        
1 1 1 -13 2  1  o 185.8150 12.19250  109.8659       12.80701  80.12846       19.79589  131.2719       16.79543  162.6791 20.34683 208.9508 13.44005 -46.27168      24.38501 
1 1 1 -13 2  2  o 492.8569 30.04027  765.7556       88.52316  746.8549       125.2295  784.6329       125.1518  486.4403 43.04580 499.2734 41.91336 -12.83313      60.08054 
1 1 1 -13 2  3  o 254.4271 17.34535  199.0397       25.97235  159.2826       36.78729  238.5520       36.67387  228.3729 26.93438 280.4814 21.86283 -52.10849      34.69069 
1 1 1 -13 2  4  o 121.9941 8.513768  44.33371       5.596161  43.87977       6.593951  45.50247       10.58065  120.9935 9.112494 122.9947 14.38400 -2.001152      17.02754 
1 1 1 -13 2  5  o 225.4163 17.45282  153.1759       23.52866  153.1759       23.52866  0.000000       0.000000  225.4163 17.45282 ?        ?        ?              ?        
1 1 1 -13 2  6  o 201.2074 16.95000  122.9464       20.35165  133.0597       28.92013  113.0246       28.64501  209.5180 23.07983 192.8967 24.83006 16.62128       33.90001 
1 1 1 -13 2  7  o 558.3573 55.22292  1133.210       159.7609  1246.612       195.9533  908.3875       275.9076  624.5955 52.45749 492.1191 97.19308 132.4764       110.4458 
1 1 1 -13 2  8  o 142.5081 15.69972  64.10138       12.53591  84.65327       17.71929  43.50687       17.73765  167.6039 17.67730 117.4124 25.95068 50.19144       31.39944 
1 1 1 -13 2  9  o 286.8708 20.52672  256.0763       32.88750  265.4547       40.37075  237.5733       56.70537  295.9842 22.80616 277.7575 34.13596 18.22665       41.05344 
1 1 1 -13 2  10 o 328.4412 24.21056  339.1407       44.33682  351.5623       54.38485  314.5249       76.55891  339.5615 26.78016 317.3209 40.34138 22.24063       48.42112 
1 1 1 -13 2  11 o 317.9425 27.56773  317.5165       52.07872  358.4358       73.80451  276.9372       73.49730  339.3419 36.36630 296.5431 41.44167 42.79880       55.13547 
1 1 1 -13 2  12 o 488.2826 61.14821  809.3366       178.5670  0.000000       0.000000  809.3366       178.5670  ?        ?        488.2826 61.14821 ?              ?        
1 1 1 -13 2  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 2  14 o 161.8987 18.13110  79.66672       17.55552  0.000000       0.000000  79.66672       17.55552  ?        ?        161.8987 18.13110 ?              ?        
1 1 1 -13 2  15 o 257.4742 29.83961  208.5409       45.94868  0.000000       0.000000  208.5409       45.94868  ?        ?        257.4742 29.83961 ?              ?        
1 1 1 -13 2  16 f 211.1939 24.20416  138.6996       30.57156  0.000000       0.000000  138.6996       30.57156  ?        ?        211.1939 24.20416 ?              ?        
1 1 1 -13 2  17 o 305.4062 37.46453  310.3409       68.42965  0.000000       0.000000  310.3409       68.42965  ?        ?        305.4062 37.46453 ?              ?        
1 1 1 -13 2  18 o 46.73250 12.33177  6.862837       3.496736  0.000000       0.000000  6.862837       3.496736  ?        ?        46.73250 12.33177 ?              ?        
1 1 1 -13 2  19 o 138.5495 15.69126  59.01836       13.00197  0.000000       0.000000  59.01836       13.00197  ?        ?        138.5495 15.69126 ?              ?        
1 1 1 -13 2  20 o 23.83626 10.45645  -0.6707497     2.859688  0.000000       0.000000  -0.6707497     2.859688  ?        ?        23.83626 10.45645 ?              ?        
1 1 1 -13 2  21 o 196.7025 23.47831  125.6488       27.61995  0.000000       0.000000  125.6488       27.61995  ?        ?        196.7025 23.47831 ?              ?        
1 1 1 -13 2  22 f 111.6212 5.844480  37.08404       3.786990  40.26156       6.253851  35.24427       4.758657  115.1964 9.077416 108.0461 7.364259 7.150337       11.68896 
1 1 1 -13 2  23 o 118.0295 6.176790  41.74086       4.195718  44.32441       7.044556  40.32054       5.223212  120.6002 9.766959 115.4588 7.564220 5.141319       12.35358 
1 1 1 -13 2  24 o 118.2801 10.05479  42.78989       7.112638  42.78989       7.112638  0.000000       0.000000  118.2801 10.05479 ?        ?        ?              ?        
1 1 1 -13 2  25 o 35.93677 8.246055  2.723861       1.661126  6.515345       3.985627  1.926811       1.827405  45.29597 13.61277 26.57756 9.310332 18.71841       16.49211 
1 1 1 -13 2  26 o 171.1873 7.536387  90.32529       7.693956  99.72276       11.06034  81.51387       10.70991  179.9934 10.27462 162.3812 11.02818 17.61224       15.07277 
1 1 1 -13 2  27 f 39.09201 8.620576  4.315672       2.265383  6.973453       3.626876  2.615453       2.900853  46.37748 12.70224 31.80655 11.65806 14.57094       17.24115 
1 1 1 -13 2  28 o 40.19333 8.914959  4.631293       2.747204  8.374800       3.743337  0.2614847      4.044369  50.57029 12.45834 29.81637 12.75522 20.75393       17.82992 
1 1 1 -13 2  29 o 153.3024 6.942748  72.97938       6.266317  74.85917       9.802228  71.68024       8.148885  154.4407 10.61248 152.1642 8.954458 2.276459       13.88550 
1 1 1 -13 2  30 o 183.4018 11.78700  108.3770       12.92866  108.3770       12.92866  0.000000       0.000000  183.4018 11.78700 ?        ?        ?              ?        
1 1 1 -13 2  31 o 44.95574 9.930241  7.076542       2.940392  6.636311       4.692194  7.361207       3.773139  43.88690 14.93871 46.02458 13.08716 -2.137680      19.86048 
1 1 1 -13 2  32 o 39.60498 9.536167  5.481723       2.903212  2.357255       4.619869  7.520897       3.732234  33.47607 13.93674 45.73390 13.02003 -12.25783      19.07233 
1 1 1 -13 3  1  o 187.6652 10.91721  101.3055       11.97627  134.9322       19.39343  80.57645       15.22657  211.7304 15.31529 163.6001 15.56225 48.13028       21.83441 
1 1 1 -13 3  2  o 147.3656 9.065968  64.90348       7.890512  67.26572       12.25429  63.23042       10.31289  149.5980 13.69670 145.1333 11.88139 4.464783       18.13194 
1 1 1 -13 3  3  o 172.3845 13.47121  89.28740       13.88837  89.28740       13.88837  0.000000       0.000000  172.3845 13.47121 ?        ?        ?              ?        
1 1 1 -13 3  4  o 254.1400 13.90833  194.3456       21.06359  203.2501       31.39821  187.0588       28.40329  259.3391 20.24373 248.9410 19.07769 10.39801       27.81667 
1 1 1 -13 3  5  o 416.4986 48.74646  549.8193       121.4235  549.8193       121.4235  0.000000       0.000000  416.4986 48.74646 ?        ?        ?              ?        
1 1 1 -13 3  6  o 256.5385 13.41365  184.6400       19.69757  153.3575       23.97335  249.6409       34.55711  225.5795 17.76981 287.4975 20.09820 -61.91801      26.82730 
1 1 1 -13 3  7  o 139.1988 9.567457  56.76575       7.297666  54.72931       8.650156  61.79388       13.59221  135.0932 10.70642 143.3045 15.85930 -8.211334      19.13491 
1 1 1 -13 3  8  o 420.8536 29.47361  553.3132       69.92947  553.8990       85.86672  552.1594       120.5036  424.2290 33.84373 417.4782 48.26363 6.750824       58.94723 
1 1 1 -13 3  9  o 540.1935 45.30944  969.9533       146.2640  932.5935       207.2941  1006.994       206.4059  528.5503 65.57743 551.8368 62.54105 -23.28650      90.61889 
1 1 1 -13 3  10 o 393.7399 29.66526  489.4206       69.53748  439.5438       98.55985  538.8564       98.12331  372.6069 44.22856 414.8729 39.54676 -42.26593      59.33053 
1 1 1 -13 3  11 o 376.0319 39.63481  475.1123       85.57469  564.8307       121.5230  386.8616       120.5249  417.8766 48.62551 334.1872 62.60376 83.68945       79.26962 
1 1 1 -13 3  12 o 177.2011 19.77685  95.37321       20.95897  95.37321       20.95897  0.000000       0.000000  177.2011 19.77685 ?        ?        ?              ?        
1 1 1 -13 3  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 3  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 3  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 3  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 3  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 3  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 3  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 3  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 3  21 o 165.0807 10.11451  82.85556       9.985909  82.85556       9.985909  0.000000       0.000000  165.0807 10.11451 ?        ?        ?              ?        
1 1 1 -13 3  22 o 279.1482 9.551572  240.7905       15.91089  262.5149       22.79681  220.1568       22.21718  291.7132 13.06687 266.5832 13.93510 25.12997       19.10314 
1 1 1 -13 3  23 o 262.5250 13.16220  213.5494       20.66548  213.5494       20.66548  0.000000       0.000000  262.5250 13.16220 ?        ?        ?              ?        
1 1 1 -13 3  24 o 181.4834 7.461415  101.0376       8.092635  101.5844       11.68110  100.5329       11.22212  181.8730 10.73913 181.0938 10.36156 0.7791595      14.92283 
1 1 1 -13 3  25 o 195.5150 7.867634  117.8696       9.190897  125.2548       13.20775  110.9359       12.79773  201.5386 10.95782 189.4913 11.29269 12.04730       15.73527 
1 1 1 -13 3  26 o 105.8539 7.037659  34.29916       4.390876  35.37919       6.855624  33.54798       5.717461  107.0299 10.71015 104.6779 9.132757 2.352005       14.07532 
1 1 1 -13 3  27 o 116.0688 8.102022  41.13667       5.624130  0.000000       0.000000  41.13667       5.624130  ?        ?        116.0688 8.102022 ?              ?        
1 1 1 -13 3  28 o 89.13356 6.583630  24.70444       3.384428  23.86664       5.514076  25.21083       4.286922  87.51501 10.53523 90.75211 7.898463 -3.237099      13.16726 
1 1 1 -13 3  29 o 52.40736 8.782531  8.922567       2.523528  9.481519       4.697087  8.695765       2.992016  52.85994 14.44609 51.95479 9.992093 0.9051476      17.56506 
1 1 1 -13 3  30 o 158.4642 7.230895  79.39665       6.714849  81.70137       10.65389  77.87774       8.648983  159.4629 11.17126 157.4655 9.184028 1.997391       14.46179 
1 1 1 -13 3  31 o 101.4920 8.189256  33.86335       4.887400  42.34032       7.180302  26.54546       6.671377  114.1204 10.52042 88.86357 12.55294 25.25678       16.37851 
1 1 1 -13 3  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 4  1  o 242.7196 14.96151  177.2919       21.50630  184.1706       33.05353  172.2419       28.32097  246.6179 22.41026 238.8214 19.82844 7.796494       29.92302 
1 1 1 -13 4  2  o 392.5566 31.80589  472.4810       74.67171  472.4810       74.67171  0.000000       0.000000  392.5566 31.80589 ?        ?        ?              ?        
1 1 1 -13 4  3  o 396.6275 26.78777  465.9094       54.33919  529.8117       113.4856  446.9005       61.89587  410.1334 46.26680 383.1216 27.01336 27.01175       53.57554 
1 1 1 -13 4  4  o 219.6806 12.16360  144.9801       15.94367  150.8555       23.52569  139.9892       21.68245  223.7502 17.58056 215.6110 16.81477 8.139130       24.32720 
1 1 1 -13 4  5  o 326.1666 16.49355  322.6100       31.51461  321.4857       49.78606  323.3617       40.70861  325.2481 25.59450 327.0851 20.81034 -1.837006      32.98709 
1 1 1 -13 4  6  o 287.6249 15.11039  249.4225       25.65393  255.2477       39.80419  245.2836       33.55204  290.2395 22.93116 285.0102 19.68394 5.229279       30.22078 
1 1 1 -13 4  7  o 173.1262 12.50663  93.42625       12.29713  79.44479       19.98703  101.9425       15.59901  162.0972 20.61704 184.1552 14.16337 -22.05804      25.01327 
1 1 1 -13 4  8  o 172.4505 12.06419  93.09489       11.77049  77.68954       19.16599  102.4236       14.91443  160.2962 19.99225 184.6048 13.50882 -24.30858      24.12837 
1 1 1 -13 4  9  o 293.3320 18.63692  279.9554       28.06887  227.7149       53.43338  299.8649       32.98674  271.4748 32.91068 315.1892 17.49935 -43.71436      37.27385 
1 1 1 -13 4  10 o 99.61921 9.688885  29.39207       5.429744  28.50194       6.590063  31.27373       9.581460  97.41160 11.31182 101.8268 15.73342 -4.415222      19.37777 
1 1 1 -13 4  11 o 286.4583 32.96942  256.0725       56.48318  256.0725       56.48318  0.000000       0.000000  286.4583 32.96942 ?        ?        ?              ?        
1 1 1 -13 4  12 f 80.52186 11.17312  19.50058       5.380647  19.50058       5.380647  0.000000       0.000000  80.52186 11.17312 ?        ?        ?              ?        
1 1 1 -13 4  13 o 386.0292 47.75665  499.7108       110.2555  499.7108       110.2555  0.000000       0.000000  386.0292 47.75665 ?        ?        ?              ?        
1 1 1 -13 4  14 o 340.4486 41.45740  382.9685       84.41116  382.9685       84.41116  0.000000       0.000000  340.4486 41.45740 ?        ?        ?              ?        
1 1 1 -13 4  15 o 52.81238 21.70403  3.197190       11.00696  0.000000       0.000000  3.197190       11.00696  ?        ?        52.81238 21.70403 ?              ?        
1 1 1 -13 4  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 4  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 4  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 4  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 4  20 o 259.4913 12.70597  206.3760       19.71864  206.3760       19.71864  0.000000       0.000000  259.4913 12.70597 ?        ?        ?              ?        
1 1 1 -13 4  21 o 119.6404 9.597666  43.49152       6.867356  43.49152       6.867356  0.000000       0.000000  119.6404 9.597666 ?        ?        ?              ?        
1 1 1 -13 4  22 o 104.4478 9.779675  33.23642       6.108995  33.23642       6.108995  0.000000       0.000000  104.4478 9.779675 ?        ?        ?              ?        
1 1 1 -13 4  23 o 213.1323 8.137899  139.3890       10.35708  149.6381       15.11327  130.3137       14.22162  220.5231 11.45930 205.7416 11.55794 14.78145       16.27580 
1 1 1 -13 4  24 f 59.87492 8.565150  10.43948       2.717450  14.16268       5.241433  9.070807       3.177915  66.21088 13.68872 53.53895 10.29884 12.67192       17.13030 
1 1 1 -13 4  25 o 71.07944 11.35155  15.63620       4.825536  0.000000       0.000000  15.63620       4.825536  ?        ?        71.07944 11.35155 ?              ?        
1 1 1 -13 4  26 o 121.2999 10.97629  56.21560       6.282511  72.67796       7.856823  27.02530       10.46214  154.2352 8.517602 88.36459 20.23281 65.87056       21.95259 
1 1 1 -13 4  27 o 93.78426 11.82926  27.56015       6.634891  27.56015       6.634891  0.000000       0.000000  93.78426 11.82926 ?        ?        ?              ?        
1 1 1 -13 4  28 o 117.6409 7.382468  43.28061       5.175271  42.58090       7.607540  43.88336       7.060871  116.5202 10.91683 118.7617 9.941130 -2.241463      14.76494 
1 1 1 -13 4  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 4  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 4  31 o 85.22355 11.86129  24.36416       6.045579  24.36416       6.045579  0.000000       0.000000  85.22355 11.86129 ?        ?        ?              ?        
1 1 1 -13 4  32 o 45.21739 14.92645  7.823065       4.688259  7.823065       4.688259  0.000000       0.000000  45.21739 14.92645 ?        ?        ?              ?        
1 1 1 -13 5  1  o 534.8774 32.41827  878.1029       103.7028  878.1029       103.7028  0.000000       0.000000  534.8774 32.41827 ?        ?        ?              ?        
1 1 1 -13 5  2  o 563.0702 20.55029  955.4262       65.95907  1010.966       112.9989  926.7225       81.23447  573.6451 32.93703 552.4952 24.58473 21.14990       41.10057 
1 1 1 -13 5  3  o 264.8842 13.13998  211.5687       20.73864  212.6594       30.71240  210.6546       28.11691  265.4144 19.34831 264.3540 17.78424 1.060425       26.27996 
1 1 1 -13 5  4  o 491.0184 31.40935  738.1254       76.95721  794.5256       163.7931  722.1477       87.17900  496.2492 55.18863 485.7876 30.00676 10.46155       62.81871 
1 1 1 -13 5  5  o 530.9048 33.98594  866.0094       89.77579  948.6993       192.2916  842.9617       101.5191  538.1716 59.74385 523.6381 32.41680 14.53351       67.97188 
1 1 1 -13 5  6  o 472.7248 32.85153  730.2563       75.12915  667.5817       159.2574  748.1968       85.20613  450.9636 59.04889 494.4860 28.81181 -43.52243      65.70306 
1 1 1 -13 5  7  o 164.6076 12.52776  84.59479       11.51069  73.46159       19.51268  90.53683       14.25525  155.7073 20.95374 173.5079 13.73755 -17.80058      25.05552 
1 1 1 -13 5  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 5  9  o 63.17101 11.96126  14.08989       4.726456  2.337307       10.20162  17.30210       5.333402  50.47167 20.83580 75.87035 11.75401 -25.39867      23.92252 
1 1 1 -13 5  10 o 401.6095 27.27147  531.0235       53.57954  476.8736       111.2711  547.3688       61.13358  380.5734 48.88750 422.6456 24.18562 -42.07224      54.54294 
1 1 1 -13 5  11 o 179.5343 20.18915  98.26471       21.67762  98.26471       21.67762  0.000000       0.000000  179.5343 20.18915 ?        ?        ?              ?        
1 1 1 -13 5  12 o 147.1165 16.50397  65.68081       14.52098  65.68081       14.52098  0.000000       0.000000  147.1165 16.50397 ?        ?        ?              ?        
1 1 1 -13 5  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 5  14 o 46.49431 16.31347  5.851599       5.611509  0.000000       0.000000  5.851599       5.611509  ?        ?        46.49431 16.31347 ?              ?        
1 1 1 -13 5  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 5  16 o 286.8595 19.86061  255.3040       34.07282  0.000000       0.000000  255.3040       34.07282  ?        ?        286.8595 19.86061 ?              ?        
1 1 1 -13 5  17 o 115.7986 14.69005  41.06355       10.17355  0.000000       0.000000  41.06355       10.17355  ?        ?        115.7986 14.69005 ?              ?        
1 1 1 -13 5  18 f 62.79723 17.48555  12.63304       6.809446  0.000000       0.000000  12.63304       6.809446  ?        ?        62.79723 17.48555 ?              ?        
1 1 1 -13 5  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 5  20 o 184.7326 9.445987  101.7582       9.628533  96.69013       11.45398  113.9670       17.77750  178.0917 10.75391 191.3734 15.53255 -13.28172      18.89197 
1 1 1 -13 5  21 o 188.0330 10.90190  108.1040       12.25978  108.1040       12.25978  0.000000       0.000000  188.0330 10.90190 ?        ?        ?              ?        
1 1 1 -13 5  22 o 63.59266 14.24653  13.06943       5.283848  13.06943       5.283848  0.000000       0.000000  63.59266 14.24653 ?        ?        ?              ?        
1 1 1 -13 5  23 o 157.0860 7.298778  74.72025       6.766573  93.72514       10.13819  59.45316       9.086689  175.1137 9.680409 139.0582 10.92604 36.05551       14.59756 
1 1 1 -13 5  24 o 42.96785 14.52618  5.538736       4.436326  5.538736       4.436326  0.000000       0.000000  42.96785 14.52618 ?        ?        ?              ?        
1 1 1 -13 5  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 5  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 5  27 o 130.1120 7.332324  52.76450       5.687686  50.95131       8.283529  54.38184       7.823387  127.7591 10.84120 132.4650 9.875234 -4.705925      14.66465 
1 1 1 -13 5  28 o 48.19147 9.302979  7.622277       2.645003  7.977193       4.617560  7.448953       3.226852  48.76938 14.65126 47.61355 11.46831 1.155827       18.60596 
1 1 1 -13 5  29 f 169.5597 11.93150  93.00811       12.09940  93.00811       12.09940  0.000000       0.000000  169.5597 11.93150 ?        ?        ?              ?        
1 1 1 -13 5  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 5  31 o 112.4914 11.06483  48.63023       6.680264  57.25260       8.710390  36.31526       10.40977  130.7288 11.14090 94.25399 19.12074 36.47477       22.12967 
1 1 1 -13 6  1  o 476.4096 30.35873  691.8772       58.73338  745.7615       161.5572  683.6710       63.04729  478.0080 56.51253 474.8112 22.20236 3.196808       60.71747 
1 1 1 -13 6  2  o 151.7140 11.34773  68.70972       10.18321  84.53641       15.14210  55.64140       13.75946  167.5835 15.10806 135.8445 16.93608 31.73894       22.69547 
1 1 1 -13 6  3  o 220.4747 13.50837  163.5638       13.76607  120.7366       29.51172  175.4738       15.56294  199.1249 24.78122 241.8246 10.76081 -42.69969      27.01673 
1 1 1 -13 6  4  o 461.5153 17.24047  639.4052       45.42511  679.7683       77.66316  618.4161       56.00390  471.2698 27.55492 451.7608 20.72829 19.50897       34.48095 
1 1 1 -13 6  5  o 475.0676 17.48482  671.1138       47.54203  747.8160       81.61282  631.7161       58.49109  493.9361 27.62748 456.1990 21.43824 37.73703       34.96964 
1 1 1 -13 6  6  o 280.5944 20.63140  238.9730       34.62214  238.9730       34.62214  0.000000       0.000000  280.5944 20.63140 ?        ?        ?              ?        
1 1 1 -13 6  7  o 235.8221 14.23989  162.3757       16.10868  180.0359       36.67846  158.1552       17.93049  242.4173 25.29888 229.2270 13.07917 13.19028       28.47978 
1 1 1 -13 6  8  o 108.3145 11.99988  29.09345       6.186237  47.10139       15.35195  25.60252       6.759310  124.3909 20.63616 92.23820 12.25308 32.15267       23.99977 
1 1 1 -13 6  9  o 159.5068 16.60202  100.2712       11.15795  48.81870       23.11746  115.8983       12.74020  122.6825 31.38120 196.3311 10.85028 -73.64861      33.20404 
1 1 1 -13 6  10 o 81.55626 14.06917  17.45348       5.326544  27.16934       13.60807  15.69553       5.788401  92.25550 24.31898 70.85702 14.15463 21.39848       28.13834 
1 1 1 -13 6  11 o 215.2509 12.47042  139.7988       16.05359  0.000000       0.000000  139.7988       16.05359  ?        ?        215.2509 12.47042 ?              ?        
1 1 1 -13 6  12 o 235.6590 27.12569  174.0107       38.23059  174.0107       38.23059  0.000000       0.000000  235.6590 27.12569 ?        ?        ?              ?        
1 1 1 -13 6  13 o 237.8461 27.58890  178.6019       39.24430  178.6019       39.24430  0.000000       0.000000  237.8461 27.58890 ?        ?        ?              ?        
1 1 1 -13 6  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 6  15 o 212.6816 12.35139  137.2641       15.71058  0.000000       0.000000  137.2641       15.71058  ?        ?        212.6816 12.35139 ?              ?        
1 1 1 -13 6  16 o 195.4750 11.97685  116.1062       14.00168  0.000000       0.000000  116.1062       14.00168  ?        ?        195.4750 11.97685 ?              ?        
1 1 1 -13 6  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 6  18 o 75.09817 10.75770  17.15370       4.831645  0.000000       0.000000  17.15370       4.831645  ?        ?        75.09817 10.75770 ?              ?        
1 1 1 -13 6  19 o 413.4246 18.81256  541.1977       46.51474  541.1977       46.51474  0.000000       0.000000  413.4246 18.81256 ?        ?        ?              ?        
1 1 1 -13 6  20 o 289.1664 14.05560  259.2276       24.30768  259.2276       24.30768  0.000000       0.000000  289.1664 14.05560 ?        ?        ?              ?        
1 1 1 -13 6  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 6  22 o 119.9178 6.325793  43.39841       4.536753  0.000000       0.000000  43.39841       4.536753  ?        ?        119.9178 6.325793 ?              ?        
1 1 1 -13 6  23 o 74.56427 11.57528  17.19273       5.161890  17.19273       5.161890  0.000000       0.000000  74.56427 11.57528 ?        ?        ?              ?        
1 1 1 -13 6  24 o 143.3642 10.38309  63.30583       8.902533  63.30583       8.902533  0.000000       0.000000  143.3642 10.38309 ?        ?        ?              ?        
1 1 1 -13 6  25 o 173.3447 11.11667  93.26443       11.52475  93.26443       11.52475  0.000000       0.000000  173.3447 11.11667 ?        ?        ?              ?        
1 1 1 -13 6  26 o 107.5301 10.90000  36.02329       7.009751  36.02329       7.009751  0.000000       0.000000  107.5301 10.90000 ?        ?        ?              ?        
1 1 1 -13 6  27 o 79.79787 12.25318  20.24619       5.847717  20.24619       5.847717  0.000000       0.000000  79.79787 12.25318 ?        ?        ?              ?        
1 1 1 -13 6  28 o 124.3745 11.90136  49.67857       8.852668  49.67857       8.852668  0.000000       0.000000  124.3745 11.90136 ?        ?        ?              ?        
1 1 1 -13 6  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 6  30 o 64.85545 15.92545  15.82269       6.131882  15.82269       6.131882  0.000000       0.000000  64.85545 15.92545 ?        ?        ?              ?        
1 1 1 -13 6  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 7  1  o 338.1935 21.89335  311.5324       33.02670  423.9921       86.06953  292.1144       35.76450  366.0074 39.31998 310.3796 19.26694 55.62781       43.78671 
1 1 1 -13 7  2  o 329.5793 13.32723  329.5059       25.08067  328.2407       42.21827  330.1960       31.17888  328.4268 21.49392 330.7318 15.76298 -2.305023      26.65446 
1 1 1 -13 7  3  o 285.4796 11.75679  238.5159       19.35179  275.5430       32.86563  218.8656       23.94230  301.5888 18.22134 269.3703 14.86175 32.21851       23.51359 
1 1 1 -13 7  4  o 468.4297 17.86018  674.8282       47.41529  668.2559       80.84786  678.2739       58.53979  464.7400 29.08789 472.1194 20.73256 -7.379456      35.72036 
1 1 1 -13 7  5  o 220.0546 10.66465  146.8966       13.41921  143.9055       22.42967  148.5641       16.74706  217.9784 17.20534 222.1309 12.60618 -4.152481      21.32931 
1 1 1 -13 7  6  o 248.7284 11.45035  189.4261       16.07552  180.3975       27.39081  194.1699       19.85457  243.6373 18.79813 253.8194 13.07944 -10.18211      22.90069 
1 1 1 -13 7  7  o 118.6396 15.93491  42.61838       11.30643  42.61838       11.30643  0.000000       0.000000  118.6396 15.93491 ?        ?        ?              ?        
1 1 1 -13 7  8  o 197.6065 17.91946  118.7839       21.17738  118.7839       21.17738  0.000000       0.000000  197.6065 17.91946 ?        ?        ?              ?        
1 1 1 -13 7  9  o 317.3902 37.91428  326.5928       71.96854  326.5928       71.96854  0.000000       0.000000  317.3902 37.91428 ?        ?        ?              ?        
1 1 1 -13 7  10 o 264.1691 16.03739  206.7604       19.48487  229.9089       46.70912  201.8835       21.43937  270.1039 28.91508 258.2342 13.88200 11.86972       32.07479 
1 1 1 -13 7  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 7  12 o 47.42404 21.41572  -6.063061      12.92213  -6.063061      12.92213  0.000000       0.000000  47.42404 21.41572 ?        ?        ?              ?        
1 1 1 -13 7  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 7  14 o 315.3777 15.34102  304.6442       28.93553  0.000000       0.000000  304.6442       28.93553  ?        ?        315.3777 15.34102 ?              ?        
1 1 1 -13 7  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 7  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 7  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 7  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 7  20 f 108.3448 10.23953  35.86576       6.634897  35.86576       6.634897  0.000000       0.000000  108.3448 10.23953 ?        ?        ?              ?        
1 1 1 -13 7  21 o 129.2332 7.104489  48.22110       5.211739  76.35838       8.429327  30.80830       6.631110  158.3641 8.899997 100.1023 11.07633 58.26182       14.20898 
1 1 1 -13 7  22 o 170.1963 10.83408  89.18658       11.02778  89.18658       11.02778  0.000000       0.000000  170.1963 10.83408 ?        ?        ?              ?        
1 1 1 -13 7  23 o 30.88608 12.91411  0.8102389      3.991152  0.8102389      3.991152  0.000000       0.000000  30.88608 12.91411 ?        ?        ?              ?        
1 1 1 -13 7  24 o 129.9376 10.57702  52.19113       8.219486  52.19113       8.219486  0.000000       0.000000  129.9376 10.57702 ?        ?        ?              ?        
1 1 1 -13 7  25 o 175.0264 11.25582  95.57428       11.78221  95.57428       11.78221  0.000000       0.000000  175.0264 11.25582 ?        ?        ?              ?        
1 1 1 -13 7  26 o 115.4573 11.05965  41.82847       7.636761  41.82847       7.636761  0.000000       0.000000  115.4573 11.05965 ?        ?        ?              ?        
1 1 1 -13 7  27 o 85.33777 11.89596  23.29815       6.071375  23.29815       6.071375  0.000000       0.000000  85.33777 11.89596 ?        ?        ?              ?        
1 1 1 -13 7  28 o 157.6912 11.55317  80.54058       10.89570  80.54058       10.89570  0.000000       0.000000  157.6912 11.55317 ?        ?        ?              ?        
1 1 1 -13 7  29 o 67.76838 16.04994  17.05911       6.404706  17.05911       6.404706  0.000000       0.000000  67.76838 16.04994 ?        ?        ?              ?        
1 1 1 -13 7  30 o 68.35401 14.12984  17.15824       5.585402  17.15824       5.585402  0.000000       0.000000  68.35401 14.12984 ?        ?        ?              ?        
1 1 1 -13 8  1  o 66.28126 18.81490  13.71819       7.805489  13.71819       7.805489  0.000000       0.000000  66.28126 18.81490 ?        ?        ?              ?        
1 1 1 -13 8  2  o 408.8802 18.57338  508.7543       45.41856  0.000000       0.000000  508.7543       45.41856  ?        ?        408.8802 18.57338 ?              ?        
1 1 1 -13 8  3  o 243.6961 13.13137  179.1950       19.13837  0.000000       0.000000  179.1950       19.13837  ?        ?        243.6961 13.13137 ?              ?        
1 1 1 -13 8  4  o 112.1259 9.417788  37.26346       6.079281  40.48887       10.25155  35.51398       7.550078  115.6720 14.81887 108.5798 11.62669 7.092247       18.83558 
1 1 1 -13 8  5  f 190.6505 9.986200  108.0608       10.84295  115.9848       18.68422  104.0371       13.31430  195.5323 15.97755 185.7688 11.98393 9.763412       19.97240 
1 1 1 -13 8  6  o 318.2314 21.68306  311.3492       41.26767  311.3492       41.26767  0.000000       0.000000  318.2314 21.68306 ?        ?        ?              ?        
1 1 1 -13 8  7  o 146.4496 9.193132  60.02496       7.663589  81.29392       13.65226  50.23958       9.260198  163.8716 13.93011 129.0275 12.00029 34.84410       18.38626 
1 1 1 -13 8  8  f 321.1960 21.77208  318.5046       41.82312  318.5046       41.82312  0.000000       0.000000  321.1960 21.77208 ?        ?        ?              ?        
1 1 1 -13 8  9  o 174.3396 11.49179  91.77896       11.98202  0.000000       0.000000  91.77896       11.98202  ?        ?        174.3396 11.49179 ?              ?        
1 1 1 -13 8  10 o 148.2492 17.47746  67.35703       15.49590  67.35703       15.49590  0.000000       0.000000  148.2492 17.47746 ?        ?        ?              ?        
1 1 1 -13 8  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 8  12 o 201.2847 11.79511  122.8602       14.19905  0.000000       0.000000  122.8602       14.19905  ?        ?        201.2847 11.79511 ?              ?        
1 1 1 -13 8  13 o 200.5665 25.35868  129.0932       30.41805  129.0932       30.41805  0.000000       0.000000  200.5665 25.35868 ?        ?        ?              ?        
1 1 1 -13 8  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 8  15 o 52.43650 11.81111  8.707272       3.615014  0.000000       0.000000  8.707272       3.615014  ?        ?        52.43650 11.81111 ?              ?        
1 1 1 -13 8  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 8  17 o 168.5499 10.65665  86.63762       10.74225  0.000000       0.000000  86.63762       10.74225  ?        ?        168.5499 10.65665 ?              ?        
1 1 1 -13 8  18 o 160.7825 10.20867  78.85386       9.816446  78.85386       9.816446  0.000000       0.000000  160.7825 10.20867 ?        ?        ?              ?        
1 1 1 -13 8  19 o 225.7752 12.11169  157.1702       16.35412  157.1702       16.35412  0.000000       0.000000  225.7752 12.11169 ?        ?        ?              ?        
1 1 1 -13 8  20 o 64.27734 7.831410  10.94778       2.708673  18.42502       5.325384  8.338238       3.146024  77.31016 11.51776 51.24451 10.61438 26.06564       15.66282 
1 1 1 -13 8  21 o 50.04589 14.51338  8.083708       4.597456  8.083708       4.597456  0.000000       0.000000  50.04589 14.51338 ?        ?        ?              ?        
1 1 1 -13 8  22 o 231.8621 12.66131  167.8860       17.55719  167.8860       17.55719  0.000000       0.000000  231.8621 12.66131 ?        ?        ?              ?        
1 1 1 -13 8  23 o 61.29190 14.96989  12.43125       5.440160  12.43125       5.440160  0.000000       0.000000  61.29190 14.96989 ?        ?        ?              ?        
1 1 1 -13 8  24 f 183.7675 11.79646  105.7650       12.96482  105.7650       12.96482  0.000000       0.000000  183.7675 11.79646 ?        ?        ?              ?        
1 1 1 -13 8  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 8  26 o 29.68198 12.87767  0.6536241E-04  4.235577  0.6536241E-04  4.235577  0.000000       0.000000  29.68198 12.87767 ?        ?        ?              ?        
1 1 1 -13 8  27 o 28.14049 12.71215  -1.504108      4.557756  -1.504108      4.557756  0.000000       0.000000  28.14049 12.71215 ?        ?        ?              ?        
1 1 1 -13 8  28 o 81.54837 12.64550  22.34431       6.167336  22.34431       6.167336  0.000000       0.000000  81.54837 12.64550 ?        ?        ?              ?        
1 1 1 -13 8  29 o 38.54494 14.56238  4.885167       4.591847  4.885167       4.591847  0.000000       0.000000  38.54494 14.56238 ?        ?        ?              ?        
1 1 1 -13 9  1  o 184.2169 9.088915  104.3798       9.836089  87.14846       14.44639  119.2715       13.42983  169.5664 14.24535 198.8673 11.29174 -29.30089      18.17783 
1 1 1 -13 9  2  o 136.0522 13.07611  55.99216       10.63973  55.99216       10.63973  0.000000       0.000000  136.0522 13.07611 ?        ?        ?              ?        
1 1 1 -13 9  3  o 82.67000 17.63390  21.63501       8.452585  21.63501       8.452585  0.000000       0.000000  82.67000 17.63390 ?        ?        ?              ?        
1 1 1 -13 9  4  o 376.7613 17.43970  433.6743       39.29630  0.000000       0.000000  433.6743       39.29630  ?        ?        376.7613 17.43970 ?              ?        
1 1 1 -13 9  5  o 187.4444 10.29918  108.0113       10.77600  103.0038       18.76046  110.4769       13.16434  183.6165 17.08384 191.2723 11.50802 -7.655869      20.59835 
1 1 1 -13 9  6  o 104.8408 9.515795  31.01703       5.615746  40.35439       10.24078  27.00176       6.715509  115.1769 14.86694 94.50465 11.88172 20.67221       19.03159 
1 1 1 -13 9  7  o 67.77434 12.10873  9.209724       4.399753  27.22898       10.06692  4.955123       4.891675  92.49979 18.83740 43.04887 15.21965 49.45092       24.21746 
1 1 1 -13 9  8  o 247.1947 11.34354  188.1237       15.90438  183.0051       26.95556  190.8573       19.69859  243.6822 18.49602 250.7073 13.13777 -7.025116      22.68709 
1 1 1 -13 9  9  o 95.97900 12.23055  36.26547       5.980564  13.69706       10.59133  46.82977       7.246364  67.38811 22.44413 124.5699 9.726593 -57.18177      24.46110 
1 1 1 -13 9  10 o 129.6583 16.24089  51.68382       12.59379  51.68382       12.59379  0.000000       0.000000  129.6583 16.24089 ?        ?        ?              ?        
1 1 1 -13 9  11 o 219.0926 11.35798  152.2117       13.64384  136.2509       24.03544  159.8000       16.57281  208.9724 19.23166 229.2127 12.08958 -20.24028      22.71596 
1 1 1 -13 9  12 o 143.0010 10.28657  63.45497       7.788757  61.39434       14.85911  64.23564       9.145905  140.4727 17.68702 145.5292 10.50825 -5.056473      20.57313 
1 1 1 -13 9  13 o 179.0207 11.34768  92.17893       10.16918  113.0835       22.26746  86.67019       11.43080  189.3282 19.66568 168.7132 11.32873 20.61494       22.69536 
1 1 1 -13 9  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 9  15 o 225.0670 28.59195  172.5033       38.48593  172.5033       38.48593  0.000000       0.000000  225.0670 28.59195 ?        ?        ?              ?        
1 1 1 -13 9  16 o 146.2803 10.00001  65.17224       8.748473  0.000000       0.000000  65.17224       8.748473  ?        ?        146.2803 10.00001 ?              ?        
1 1 1 -13 9  17 o 178.3862 9.133646  96.76408       9.744323  96.76408       9.744323  0.000000       0.000000  178.3862 9.133646 ?        ?        ?              ?        
1 1 1 -13 9  18 o 123.2106 6.833864  45.94826       5.000443  54.31279       7.416426  38.97633       6.770959  133.5021 9.288812 112.9191 10.02620 20.58303       13.66773 
1 1 1 -13 9  19 o 197.4991 11.29610  120.2236       13.34259  120.2236       13.34259  0.000000       0.000000  197.4991 11.29610 ?        ?        ?              ?        
1 1 1 -13 9  20 f 68.08908 7.671348  11.50045       2.746292  23.79006       5.520526  7.458886       3.165822  87.93784 10.49683 48.24033 11.18994 39.69752       15.34270 
1 1 1 -13 9  21 o 184.9959 11.37611  106.0762       12.58641  106.0762       12.58641  0.000000       0.000000  184.9959 11.37611 ?        ?        ?              ?        
1 1 1 -13 9  22 o 96.81154 11.38759  29.14521       6.593338  29.14521       6.593338  0.000000       0.000000  96.81154 11.38759 ?        ?        ?              ?        
1 1 1 -13 9  23 f 167.3861 11.22006  87.44099       11.23210  87.44099       11.23210  0.000000       0.000000  167.3861 11.22006 ?        ?        ?              ?        
1 1 1 -13 9  24 o 98.32598 11.48539  30.45288       6.753991  30.45288       6.753991  0.000000       0.000000  98.32598 11.48539 ?        ?        ?              ?        
1 1 1 -13 9  25 o 32.10211 13.79530  0.4876745      4.769351  0.4876745      4.769351  0.000000       0.000000  32.10211 13.79530 ?        ?        ?              ?        
1 1 1 -13 9  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 9  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 9  28 o 45.41838 14.68774  7.634511       4.549583  7.634511       4.549583  0.000000       0.000000  45.41838 14.68774 ?        ?        ?              ?        
1 1 1 -13 9  29 f 88.33186 14.39270  29.00963       7.603366  29.00963       7.603366  0.000000       0.000000  88.33186 14.39270 ?        ?        ?              ?        
1 1 1 -13 10 1  o 89.71867 10.21493  25.04211       5.229571  24.05102       8.193871  25.72329       6.793009  87.32099 16.28923 92.11634 12.33046 -4.795349      20.42986 
1 1 1 -13 10 2  o 218.3442 9.776570  147.9528       12.50169  122.0916       18.45491  169.8849       16.99528  199.8926 15.43721 236.7958 12.00074 -36.90323      19.55314 
1 1 1 -13 10 3  o 118.2791 11.27399  42.33172       7.975023  0.000000       0.000000  42.33172       7.975023  ?        ?        118.2791 11.27399 ?              ?        
1 1 1 -13 10 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 10 5  o 387.6781 12.89446  463.8834       29.87773  484.8927       43.10823  444.4615       41.44764  396.1425 18.19544 379.2137 18.27551 16.92886       25.78892 
1 1 1 -13 10 6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 10 7  o 147.4907 9.419407  60.70805       7.830963  84.18994       14.30963  50.66909       9.356343  165.8689 14.42504 129.1126 12.11689 36.75629       18.83881 
1 1 1 -13 10 8  o 37.07135 10.97643  1.292302       3.905120  -7.308744      8.676685  3.477125       4.373069  35.87751 16.68981 38.26519 14.26109 -2.387680      21.95287 
1 1 1 -13 10 9  o 178.2177 9.781484  92.46404       9.884801  112.7300       17.58495  83.10247       11.95177  191.2774 15.37203 165.1581 12.10002 26.11932       19.56297 
1 1 1 -13 10 10 o 114.2591 10.56360  39.64120       7.218538  0.000000       0.000000  39.64120       7.218538  ?        ?        114.2591 10.56360 ?              ?        
1 1 1 -13 10 11 o 93.99911 10.72540  28.32746       5.211375  26.38898       9.741627  29.10463       6.168200  90.14792 18.68262 97.85030 10.54023 -7.702377      21.45079 
1 1 1 -13 10 12 o 196.8691 10.20391  118.3037       11.15401  123.7381       20.03984  115.8645       13.42585  198.9555 16.84194 194.7828 11.52510 4.172668       20.40782 
1 1 1 -13 10 13 o 88.86449 9.157442  20.04953       4.255900  34.12167       9.172827  16.18929       4.804302  104.9085 14.61997 72.82053 11.03139 32.08794       18.31488 
1 1 1 -13 10 14 o 39.41817 10.70745  0.9790355      2.448671  9.041363       7.440977  -0.9165819E-04 2.593100  54.86200 18.81145 23.97434 10.23363 30.88766       21.41489 
1 1 1 -13 10 15 o 243.2849 14.49955  175.6280       16.29482  219.6739       39.52515  166.6090       17.88548  254.3591 25.98245 232.2108 12.87870 22.14828       28.99911 
1 1 1 -13 10 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 10 17 o 177.1427 7.594378  96.17143       8.017820  107.7163       11.60911  85.64214       11.08674  187.4510 10.35535 166.8344 11.11148 20.61653       15.18876 
1 1 1 -13 10 18 o 38.56458 8.182565  4.452229       1.870193  5.023137       3.629558  4.245862       2.182181  40.52537 13.12027 36.60378 9.781418 3.921593       16.36513 
1 1 1 -13 10 19 o 97.76078 6.430973  28.85538       3.712261  31.47523       5.818977  27.05734       4.820672  101.3323 9.601793 94.18924 8.557757 7.143082       12.86195 
1 1 1 -13 10 20 o 91.96835 10.22950  26.06539       5.626510  26.06539       5.626510  0.000000       0.000000  91.96835 10.22950 ?        ?        ?              ?        
1 1 1 -13 10 21 o 121.1485 10.92228  45.56925       7.913670  45.56925       7.913670  0.000000       0.000000  121.1485 10.92228 ?        ?        ?              ?        
1 1 1 -13 10 22 o 91.92053 11.75101  26.53319       6.460024  26.53319       6.460024  0.000000       0.000000  91.92053 11.75101 ?        ?        ?              ?        
1 1 1 -13 10 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 10 24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 10 25 f 111.2366 11.68689  40.16779       7.774870  40.16779       7.774870  0.000000       0.000000  111.2366 11.68689 ?        ?        ?              ?        
1 1 1 -13 10 26 o 76.02776 14.04633  20.34148       6.151505  20.34148       6.151505  0.000000       0.000000  76.02776 14.04633 ?        ?        ?              ?        
1 1 1 -13 10 27 o 44.13161 15.46259  7.205068       5.040561  7.205068       5.040561  0.000000       0.000000  44.13161 15.46259 ?        ?        ?              ?        
1 1 1 -13 11 1  o 253.6251 9.858921  196.4870       14.93353  207.0302       21.83110  187.2150       20.47269  259.9603 14.04179 247.2900 13.84274 12.67029       19.71784 
1 1 1 -13 11 2  o 49.41666 10.24700  7.112604       4.039094  -3.051044      6.547381  13.35698       5.132008  33.91346 15.28580 64.91986 13.65095 -31.00640      20.49400 
1 1 1 -13 11 3  o 141.3881 8.898915  62.02486       7.342071  55.38042       11.33260  66.83118       9.638435  134.3930 14.09959 148.3833 10.86114 -13.99030      17.79783 
1 1 1 -13 11 4  o 231.1619 9.494832  162.8553       13.07529  171.2989       19.54350  156.0133       17.59250  236.4033 13.82301 225.9205 13.02044 10.48288       18.98966 
1 1 1 -13 11 5  o 87.06705 11.71145  22.49741       5.610034  30.25958       9.919136  18.84669       6.802552  97.21322 17.71355 76.92088 15.32523 20.29234       23.42291 
1 1 1 -13 11 6  o 102.8251 14.48229  32.54915       8.905994  32.54915       8.905994  0.000000       0.000000  102.8251 14.48229 ?        ?        ?              ?        
1 1 1 -13 11 7  o 183.2861 11.50364  102.4103       12.60988  0.000000       0.000000  102.4103       12.60988  ?        ?        183.2861 11.50364 ?              ?        
1 1 1 -13 11 8  o 135.5607 10.65114  55.91369       8.635276  0.000000       0.000000  55.91369       8.635276  ?        ?        135.5607 10.65114 ?              ?        
1 1 1 -13 11 9  o 160.5938 9.698542  78.33216       8.670622  82.65538       15.54180  76.37855       10.44761  162.9262 15.95012 158.2614 11.03813 4.664734       19.39708 
1 1 1 -13 11 10 o 168.6149 9.242808  80.27424       8.798914  110.7630       16.01034  67.08064       10.53203  189.2402 14.14624 147.9896 11.89967 41.25060       18.48562 
1 1 1 -13 11 11 o 144.8824 9.640760  64.09588       7.570656  66.80145       14.16816  63.01466       8.956517  146.0106 16.22493 143.7541 10.41772 2.256485       19.28152 
1 1 1 -13 11 12 o 137.0504 10.10822  57.27674       8.285172  0.000000       0.000000  57.27674       8.285172  ?        ?        137.0504 10.10822 ?              ?        
1 1 1 -13 11 13 o 36.65091 9.484874  3.609064       2.480265  0.9155298      5.560451  4.278096       2.771229  36.07064 15.17204 37.23118 11.38685 -1.160542      18.96975 
1 1 1 -13 11 14 o 28.05224 10.84795  1.605508       2.587709  0.000000       0.000000  1.605508       2.587709  ?        ?        28.05224 10.84795 ?              ?        
1 1 1 -13 11 15 f 63.41591 7.687276  12.74129       2.746452  18.35529       4.009752  7.779854       3.769511  77.66691 8.632471 49.16491 12.72232 28.50200       15.37455 
1 1 1 -13 11 16 o 41.78627 8.643174  5.475789       2.203000  5.466058       3.884574  5.480402       2.674716  42.12847 13.56649 41.44407 10.71299 0.6843987      17.28635 
1 1 1 -13 11 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 11 18 o 67.39834 7.845459  15.08482       2.873878  11.59318       4.678537  17.20067       3.641983  59.65821 13.43581 75.13847 8.104556 -15.48027      15.69092 
1 1 1 -13 11 19 o 33.63335 7.708142  3.641193       1.797819  0.4564884      3.764252  4.582314       2.046288  29.34536 12.42063 37.92133 9.131805 -8.575974      15.41628 
1 1 1 -13 11 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 11 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 11 22 o 112.6755 11.44850  40.24975       7.714795  40.24975       7.714795  0.000000       0.000000  112.6755 11.44850 ?        ?        ?              ?        
1 1 1 -13 11 23 o 111.6329 10.33396  39.45749       6.899309  39.45749       6.899309  0.000000       0.000000  111.6329 10.33396 ?        ?        ?              ?        
1 1 1 -13 11 24 o 80.21938 13.11647  21.48438       6.292782  21.48438       6.292782  0.000000       0.000000  80.21938 13.11647 ?        ?        ?              ?        
1 1 1 -13 11 25 o 97.06444 11.88356  31.52967       6.898474  31.52967       6.898474  0.000000       0.000000  97.06444 11.88356 ?        ?        ?              ?        
1 1 1 -13 11 26 f 108.1320 11.79401  39.97902       7.627141  39.97902       7.627141  0.000000       0.000000  108.1320 11.79401 ?        ?        ?              ?        
1 1 1 -13 12 1  o 134.9216 8.957500  56.95330       7.071888  48.06323       10.57146  64.15410       9.514205  124.7733 14.16664 145.0699 10.96602 -20.29655      17.91500 
1 1 1 -13 12 2  o 95.06407 10.91475  31.44147       5.538473  16.60876       8.358887  43.04942       7.394621  71.18359 19.19560 118.9446 10.39501 -47.76096      21.82951 
1 1 1 -13 12 3  o 140.5834 11.24569  60.32979       9.455107  0.000000       0.000000  60.32979       9.455107  ?        ?        140.5834 11.24569 ?              ?        
1 1 1 -13 12 4  o 94.36916 9.189803  26.97672       5.108614  29.70299       8.088298  25.16733       6.589297  98.11414 13.78413 90.62418 12.15762 7.489952       18.37961 
1 1 1 -13 12 5  o 168.3578 8.661243  87.49191       8.615548  82.91126       13.03052  91.04974       11.48394  164.0460 13.28159 172.6696 11.12061 -8.623642      17.32249 
1 1 1 -13 12 6  o 149.9149 8.825749  70.02889       7.723940  63.89722       11.99009  74.37846       10.09847  143.7251 13.94902 156.1047 10.81667 -12.37959      17.65150 
1 1 1 -13 12 7  o 87.22577 9.343387  22.76267       4.703105  26.20759       7.959753  20.91491       5.829522  91.86737 14.48745 82.58416 11.80293 9.283211       18.68677 
1 1 1 -13 12 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 12 9  o 157.3291 10.72819  75.71536       10.09442  0.000000       0.000000  75.71536       10.09442  ?        ?        157.3291 10.72819 ?              ?        
1 1 1 -13 12 10 o 64.21757 11.87747  13.06471       4.393655  0.000000       0.000000  13.06471       4.393655  ?        ?        64.21757 11.87747 ?              ?        
1 1 1 -13 12 11 o 87.13913 10.47941  25.31697       4.568249  21.79815       8.840991  26.59867       5.335748  80.89882 18.65444 93.37945 9.554275 -12.48063      20.95882 
1 1 1 -13 12 12 o 162.2801 10.29774  80.68924       9.994329  0.000000       0.000000  80.68924       9.994329  ?        ?        162.2801 10.29774 ?              ?        
1 1 1 -13 12 13 o 83.79134 10.43679  21.55659       5.230129  21.55659       5.230129  0.000000       0.000000  83.79134 10.43679 ?        ?        ?              ?        
1 1 1 -13 12 14 o 41.34478 6.958638  5.539277       2.066956  0.9129627E-01  3.159934  9.613485       2.732637  26.46933 11.29772 56.22023 8.127239 -29.75089      13.91728 
1 1 1 -13 12 15 o 40.01745 13.39256  4.810653       3.770545  4.810653       3.770545  0.000000       0.000000  40.01745 13.39256 ?        ?        ?              ?        
1 1 1 -13 12 16 o 133.0793 8.676815  49.57790       6.045298  67.78233       12.64340  44.18262       6.883076  146.1939 14.46067 119.9648 9.593617 26.22908       17.35363 
1 1 1 -13 12 17 o 110.4977 9.588078  33.09654       5.056531  48.67202       12.22641  29.88275       5.553757  122.3799 16.70485 98.61547 9.416630 23.76443       19.17616 
1 1 1 -13 12 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 12 19 o 53.50644 15.77690  9.614105       5.392806  9.614105       5.392806  0.000000       0.000000  53.50644 15.77690 ?        ?        ?              ?        
1 1 1 -13 12 20 o 100.7933 11.42136  32.12394       6.884873  32.12394       6.884873  0.000000       0.000000  100.7933 11.42136 ?        ?        ?              ?        
1 1 1 -13 12 21 o 89.36049 12.26247  25.73277       6.553447  25.73277       6.553447  0.000000       0.000000  89.36049 12.26247 ?        ?        ?              ?        
1 1 1 -13 12 22 o 50.09378 15.25679  8.807143       4.982077  8.807143       4.982077  0.000000       0.000000  50.09378 15.25679 ?        ?        ?              ?        
1 1 1 -13 12 23 o 110.4289 11.43292  40.09935       7.550686  40.09935       7.550686  0.000000       0.000000  110.4289 11.43292 ?        ?        ?              ?        
1 1 1 -13 12 24 o 27.06251 12.39267  -1.659903      4.519476  -1.659903      4.519476  0.000000       0.000000  27.06251 12.39267 ?        ?        ?              ?        
1 1 1 -13 12 25 o 72.37967 14.20466  19.47494       5.929277  19.47494       5.929277  0.000000       0.000000  72.37967 14.20466 ?        ?        ?              ?        
1 1 1 -13 13 1  o 131.6765 9.645038  56.03606       7.235170  43.67339       11.23347  64.80002       9.458180  117.8696 15.93550 145.4835 10.87045 -27.61391      19.29008 
1 1 1 -13 13 2  o 56.05132 9.961863  9.986110       4.123459  0.000000       6.296900  17.48314       5.455986  36.75195 15.82319 75.35069 12.10709 -38.59874      19.92373 
1 1 1 -13 13 3  o 204.2874 12.34801  128.6982       15.08637  0.000000       0.000000  128.6982       15.08637  ?        ?        204.2874 12.34801 ?              ?        
1 1 1 -13 13 4  o 163.2273 9.099916  83.60146       8.717291  74.55297       13.19389  90.61157       11.61308  154.6523 14.26495 171.8023 11.30244 -17.14995      18.19983 
1 1 1 -13 13 5  o 210.6580 9.154427  137.4395       11.48705  137.3408       17.00702  137.5223       15.57725  210.2571 13.52481 211.0590 12.34073 -0.8018646     18.30885 
1 1 1 -13 13 6  o 97.53670 13.86255  29.64215       8.086444  29.64215       8.086444  0.000000       0.000000  97.53670 13.86255 ?        ?        ?              ?        
1 1 1 -13 13 7  o 109.3894 8.443658  36.79620       5.420805  37.63361       8.562921  36.23615       7.002663  110.1082 13.00337 108.6706 10.77469 1.437607       16.88732 
1 1 1 -13 13 8  o 49.42499 10.39958  8.358980       3.595335  1.565655       6.615208  11.20687       4.283158  39.73141 16.62041 59.11856 12.50470 -19.38714      20.79917 
1 1 1 -13 13 9  o 118.4767 9.126191  45.17576       6.161463  37.49056       9.800973  50.19781       7.922860  109.0355 15.02986 127.9179 10.35630 -18.88233      18.25238 
1 1 1 -13 13 10 o 122.0899 14.73810  47.00733       10.76137  47.00733       10.76137  0.000000       0.000000  122.0899 14.73810 ?        ?        ?              ?        
1 1 1 -13 13 11 o 42.32807 12.63659  5.670500       3.442930  0.000000       0.000000  5.670500       3.442930  ?        ?        42.32807 12.63659 ?              ?        
1 1 1 -13 13 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 13 13 o 29.63738 11.28803  1.982041       2.773217  0.000000       0.000000  1.982041       2.773217  ?        ?        29.63738 11.28803 ?              ?        
1 1 1 -13 13 14 o 116.1654 7.295759  42.43067       4.938270  37.35967       7.605104  46.12753       6.493440  109.5708 11.60551 122.7600 8.844463 -13.18929      14.59152 
1 1 1 -13 13 15 o 93.82113 7.404883  26.61901       4.036127  29.92603       6.686851  24.72367       5.062284  97.99712 11.40938 89.64513 9.442207 8.351990       14.80977 
1 1 1 -13 13 16 o 144.8434 6.600655  65.18611       5.658909  69.55428       7.655855  59.92515       8.401881  150.6052 8.499775 139.0816 10.10091 11.52359       13.20131 
1 1 1 -13 13 17 o 204.4549 12.27572  132.3927       15.01035  132.3927       15.01035  0.000000       0.000000  204.4549 12.27572 ?        ?        ?              ?        
1 1 1 -13 13 18 o 39.89404 14.76733  4.471788       4.673327  4.471788       4.673327  0.000000       0.000000  39.89404 14.76733 ?        ?        ?              ?        
1 1 1 -13 13 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 13 20 o 114.9131 10.41566  42.08986       7.158181  42.08986       7.158181  0.000000       0.000000  114.9131 10.41566 ?        ?        ?              ?        
1 1 1 -13 13 21 o 24.84388 11.44427  -2.175247      3.932964  -2.175247      3.932964  0.000000       0.000000  24.84388 11.44427 ?        ?        ?              ?        
1 1 1 -13 13 22 o 144.2246 11.10236  68.95945       9.576369  68.95945       9.576369  0.000000       0.000000  144.2246 11.10236 ?        ?        ?              ?        
1 1 1 -13 13 23 o 41.54354 15.38889  6.213037       5.076805  6.213037       5.076805  0.000000       0.000000  41.54354 15.38889 ?        ?        ?              ?        
1 1 1 -13 14 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 14 2  o 47.25725 15.59504  6.888090       5.117804  0.000000       0.000000  6.888090       5.117804  ?        ?        47.25725 15.59504 ?              ?        
1 1 1 -13 14 3  o 211.5614 9.628211  141.5399       12.03549  123.9669       17.59882  156.9797       16.49615  198.2041 14.84651 224.9186 12.26340 -26.71449      19.25642 
1 1 1 -13 14 4  o 114.2516 8.732758  40.18666       5.882347  42.66795       9.227422  38.48798       7.634827  116.8930 13.19914 111.6103 11.43796 5.282608       17.46552 
1 1 1 -13 14 5  o 139.5236 8.396261  57.98290       6.861696  76.98573       10.94683  45.68454       8.806487  157.7323 11.60437 121.3150 12.13785 36.41730       16.79252 
1 1 1 -13 14 6  o 38.88424 10.58086  2.066611       3.639108  6.890370       5.717170  -1.218983      4.718406  47.82667 16.48397 29.94182 13.27017 17.88485       21.16173 
1 1 1 -13 14 7  o 131.9202 10.54464  53.60199       8.319352  0.000000       0.000000  53.60199       8.319352  ?        ?        131.9202 10.54464 ?              ?        
1 1 1 -13 14 8  o 45.62482 10.82928  5.469336       3.395820  9.557328       5.899681  3.443908       4.152712  54.14470 16.62340 37.10493 13.88364 17.03977       21.65855 
1 1 1 -13 14 9  o 61.96746 10.74251  12.07489       3.791013  14.95046       6.552774  10.62822       4.647803  66.91921 16.48161 57.01571 13.78269 9.903503       21.48502 
1 1 1 -13 14 10 o 89.81602 9.397458  24.08005       4.832302  30.02094       8.426210  21.16867       5.898688  97.22251 14.49169 82.40955 11.96828 14.81297       18.79492 
1 1 1 -13 14 11 o 92.27554 8.032642  25.59017       4.320054  35.36355       6.759460  18.84150       5.616925  106.9131 10.57146 77.63799 12.09701 29.27510       16.06528 
1 1 1 -13 14 12 o 37.11351 14.71467  2.783923       4.862000  2.783923       4.862000  0.000000       0.000000  37.11351 14.71467 ?        ?        ?              ?        
1 1 1 -13 14 13 o 59.60548 9.805833  10.62033       3.262697  15.68701       5.878104  8.364257       3.922404  68.72914 14.74240 50.48181 12.93364 18.24733       19.61167 
1 1 1 -13 14 14 o 37.69746 15.02713  2.919680       5.095978  2.919680       5.095978  0.000000       0.000000  37.69746 15.02713 ?        ?        ?              ?        
1 1 1 -13 14 15 o 117.9379 6.846488  43.33570       4.813470  47.07719       6.794521  39.56599       6.820101  123.2712 9.216182 112.6046 10.12717 10.66653       13.69298 
1 1 1 -13 14 16 o 30.43796 12.52606  1.334498       3.672432  1.334498       3.672432  0.000000       0.000000  30.43796 12.52606 ?        ?        ?              ?        
1 1 1 -13 14 17 o 50.50006 14.11541  8.730894       4.428635  8.730894       4.428635  0.000000       0.000000  50.50006 14.11541 ?        ?        ?              ?        
1 1 1 -13 14 18 o 123.2884 9.850775  48.24458       7.263385  48.24458       7.263385  0.000000       0.000000  123.2884 9.850775 ?        ?        ?              ?        
1 1 1 -13 14 19 o 146.6015 10.15846  69.24024       8.906609  69.24024       8.906609  0.000000       0.000000  146.6015 10.15846 ?        ?        ?              ?        
1 1 1 -13 14 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 14 21 o 55.11273 13.84043  11.23801       4.555570  11.23801       4.555570  0.000000       0.000000  55.11273 13.84043 ?        ?        ?              ?        
1 1 1 -13 15 1  o 57.91070 11.92454  10.83322       4.328185  13.24791       6.835363  9.217052       5.592084  62.73341 17.53691 53.08798 16.16277 9.645435       23.84907 
1 1 1 -13 15 2  f 112.5222 13.78876  39.99453       9.279180  39.99453       9.279180  0.000000       0.000000  112.5222 13.78876 ?        ?        ?              ?        
1 1 1 -13 15 3  o 63.33580 18.04988  13.56529       7.169037  13.56529       7.169037  0.000000       0.000000  63.33580 18.04988 ?        ?        ?              ?        
1 1 1 -13 15 4  o 38.90797 15.69363  2.719148       5.628298  0.000000       0.000000  2.719148       5.628298  ?        ?        38.90797 15.69363 ?              ?        
1 1 1 -13 15 5  o 82.89393 11.91774  21.44961       5.908303  0.000000       0.000000  21.44961       5.908303  ?        ?        82.89393 11.91774 ?              ?        
1 1 1 -13 15 6  o 91.87877 12.58232  26.50969       6.913887  0.000000       0.000000  26.50969       6.913887  ?        ?        91.87877 12.58232 ?              ?        
1 1 1 -13 15 7  o 152.3337 8.595881  72.35369       7.762130  75.68796       11.88830  69.87604       10.24804  154.9783 12.82634 149.6891 11.44734 5.289215       17.19176 
1 1 1 -13 15 8  o 105.4500 8.561377  34.38918       5.269886  37.32064       8.558789  32.59917       6.688023  108.5493 13.18375 102.3506 10.92599 6.198677       17.12275 
1 1 1 -13 15 9  f 71.89336 10.87607  16.10993       4.676352  16.10993       4.676352  0.000000       0.000000  71.89336 10.87607 ?        ?        ?              ?        
1 1 1 -13 15 10 o 136.7199 6.358668  56.51318       5.111655  51.98069       6.553536  63.55426       8.168206  130.1042 8.422445 143.3356 9.528538 -13.23148      12.71734 
1 1 1 -13 15 11 f 67.24203 9.078261  12.87281       3.408763  21.36945       6.181072  9.159273       4.086338  81.91914 12.61630 52.56494 13.05711 29.35420       18.15652 
1 1 1 -13 15 12 o 35.32114 8.867702  3.302125       2.197112  4.724664       4.017256  2.695018       2.624403  39.52909 13.80666 31.11319 11.13196 8.415901       17.73540 
1 1 1 -13 15 13 f 26.31230 8.058524  0.5938819E-01  2.266271  -1.103455      3.928191  0.6395262      2.774583  26.83035 11.98596 25.79426 10.77479 1.036091       16.11705 
1 1 1 -13 15 14 o 47.81456 15.69778  7.746996       5.187924  7.746996       5.187924  0.000000       0.000000  47.81456 15.69778 ?        ?        ?              ?        
1 1 1 -13 15 15 o 136.3582 7.637037  59.62130       6.166454  59.29714       9.364295  59.86950       8.193811  135.3594 11.56752 137.3569 9.974459 -1.997421      15.27407 
1 1 1 -13 15 16 o 45.01228 13.75645  7.028678       4.045476  7.028678       4.045476  0.000000       0.000000  45.01228 13.75645 ?        ?        ?              ?        
1 1 1 -13 15 17 o 94.27476 10.34836  28.90736       5.834630  28.90736       5.834630  0.000000       0.000000  94.27476 10.34836 ?        ?        ?              ?        
1 1 1 -13 15 18 o 35.02004 14.54504  2.767682       5.014979  2.767682       5.014979  0.000000       0.000000  35.02004 14.54504 ?        ?        ?              ?        
1 1 1 -13 15 19 o 93.62757 11.03131  29.65708       6.176993  29.65708       6.176993  0.000000       0.000000  93.62757 11.03131 ?        ?        ?              ?        
1 1 1 -13 16 1  o 96.55122 11.29346  33.17863       5.911368  21.36860       9.082176  41.85931       7.786475  77.58852 19.57382 115.5139 11.27094 -37.92542      22.58691 
1 1 1 -13 16 2  o 64.94804 18.33575  14.73725       7.434048  14.73725       7.434048  0.000000       0.000000  64.94804 18.33575 ?        ?        ?              ?        
1 1 1 -13 16 3  o 38.01624 11.04159  1.393473       3.817903  5.531966       6.832281  -0.4855711     4.603765  45.72103 17.64178 30.31144 13.28284 15.40958       22.08317 
1 1 1 -13 16 4  o 74.66405 11.19548  20.55322       5.208123  7.539924       7.834703  30.85677       6.971440  50.48116 19.03385 98.84692 11.79269 -48.36576      22.39096 
1 1 1 -13 16 5  o 57.90774 19.87321  11.50126       8.305537  11.50126       8.305537  0.000000       0.000000  57.90774 19.87321 ?        ?        ?              ?        
1 1 1 -13 16 6  o 21.80598 10.34442  -4.041723      3.630002  0.000000       0.000000  -4.041723      3.630002  ?        ?        21.80598 10.34442 ?              ?        
1 1 1 -13 16 7  o 42.19047 9.936885  4.660306       2.983259  9.131344       4.987312  2.169202       3.722702  51.88337 15.13639 32.49757 12.87853 19.38580       19.87377 
1 1 1 -13 16 8  f 100.5623 11.88455  32.28363       7.147666  32.28363       7.147666  0.000000       0.000000  100.5623 11.88455 ?        ?        ?              ?        
1 1 1 -13 16 9  o 59.50063 9.757169  12.46288       3.533796  7.980898       5.450162  15.71381       4.641706  48.66425 16.09510 70.33701 11.03437 -21.67276      19.51434 
1 1 1 -13 16 10 o 38.20372 8.837882  3.847678       2.418482  7.649586       3.943500  1.555652       3.061899  47.51129 13.33395 28.89615 11.60338 18.61514       17.67576 
1 1 1 -13 16 11 o 44.34185 9.866412  6.497020       2.745371  6.748514       5.145175  6.396918       3.246084  45.04409 15.63121 43.63961 12.04365 1.404480       19.73282 
1 1 1 -13 16 12 f 89.88425 7.809195  27.40808       3.842849  34.94061       5.244917  18.67794       5.646494  105.7004 8.296900 74.06812 13.23237 31.63224       15.61839 
1 1 1 -13 16 13 o 57.36988 10.14707  10.67089       3.571237  18.25966       5.849795  6.162201       4.508997  72.19550 14.05388 42.54426 14.64038 29.65124       20.29415 
1 1 1 -13 16 14 o 113.0948 7.718698  41.28836       5.172206  48.99989       7.963469  35.66184       6.802233  122.0666 10.90835 104.1230 10.92342 17.94358       15.43740 
1 1 1 -13 16 15 o 57.82585 8.640407  11.74795       2.956362  8.783212       4.212895  14.62438       4.149676  49.04344 13.78818 66.60825 10.41693 -17.56481      17.28081 
1 1 1 -13 16 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 16 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -13 17 1  o 76.22988 10.89591  18.81055       4.486552  24.53250       8.266641  16.42138       5.341722  82.70178 17.27086 69.75798 13.28913 12.94380       21.79182 
1 1 1 -13 17 2  o 79.72469 11.09688  22.82306       4.810042  19.66466       8.400112  24.36388       5.867168  72.35786 19.12270 87.09153 11.26435 -14.73367      22.19377 
1 1 1 -13 17 3  o 97.29129 10.18688  32.33232       5.533797  30.60096       8.977910  33.39312       7.027494  92.87057 16.78171 101.7120 11.55266 -8.841446      20.37375 
1 1 1 -13 17 4  o 47.92732 11.23930  6.925200       3.434319  11.04885       6.635587  5.416456       4.013713  55.06863 17.73084 40.78601 13.81683 14.28262       22.47860 
1 1 1 -13 17 5  o 80.02132 8.004428  21.25390       3.647984  24.24172       4.953874  17.71424       5.391984  87.58820 9.456993 72.45444 12.91700 15.13376       16.00886 
1 1 1 -13 17 6  o 33.20601 9.062510  2.102124       2.717094  -0.5148676     3.715346  5.110942       3.983786  26.67714 11.80170 39.73487 13.75632 -13.05773      18.12502 
1 1 1 -13 17 7  o 122.5063 11.28454  48.89998       8.267773  48.89998       8.267773  0.000000       0.000000  122.5063 11.28454 ?        ?        ?              ?        
1 1 1 -13 17 8  o 89.32026 12.66883  26.73585       6.767571  26.73585       6.767571  0.000000       0.000000  89.32026 12.66883 ?        ?        ?              ?        
1 1 1 -13 17 9  o 27.02055 8.469752  -0.3015654     2.672797  -1.601288      4.459075  0.4272709      3.339139  27.22018 12.40537 26.82092 11.53489 0.3992577      16.93950 
1 1 1 -13 17 10 o 28.63157 8.379651  1.382647       2.325384  1.180916       3.094448  1.644353       3.524552  27.50616 11.42493 29.75698 12.26153 -2.250820      16.75930 
1 1 1 -13 17 11 o 28.67595 8.577647  1.016611       2.495247  1.936479       3.932841  0.3968364      3.228203  31.20391 12.91369 26.14799 11.29339 5.055920       17.15529 
1 1 1 -13 17 12 o 79.91820 10.40687  24.14760       4.550112  21.18314       7.623073  25.78830       5.671154  72.10972 17.78689 87.72668 10.80920 -15.61697      20.81375 
1 1 1 -13 17 13 o 68.68329 9.748145  16.66728       3.573570  18.91050       6.729151  15.78614       4.217420  68.65547 16.57639 68.71111 10.26298 -0.5564117E-01 19.49629 
1 1 1 -13 18 1  o 32.43628 9.229437  1.984890       3.147909  -9.083066      6.880257  4.915164       3.540178  26.91801 13.12871 37.95454 12.97563 -11.03653      18.45887 
1 1 1 -13 18 2  o 31.27576 9.996852  0.3072276      3.159440  -0.8152848     7.722322  0.5328970      3.462492  35.38618 16.20245 27.16535 11.71447 8.220827       19.99370 
1 1 1 -13 18 3  o 39.04308 9.576413  5.212334       2.755761  6.312034       3.949210  4.168680       3.847258  41.97410 13.69201 36.11206 13.39252 5.862038       19.15283 
1 1 1 -13 18 4  o 51.68378 8.626332  9.187279       2.922116  15.10279       4.290698  4.070321       3.990595  67.40524 10.64359 35.96231 13.57824 31.44292       17.25266 
1 1 1 -13 18 5  o 45.64069 17.85241  7.874029       7.070108  7.874029       7.070108  0.000000       0.000000  45.64069 17.85241 ?        ?        ?              ?        
1 1 1 -13 18 6  o 36.30275 9.487597  4.353144       2.733762  4.759682       3.746371  3.890126       3.998145  37.28378 13.30450 35.32171 13.52954 1.962074       18.97519 
1 1 1 -13 18 7  o 40.90940 15.15144  6.063313       4.920934  6.063313       4.920934  0.000000       0.000000  40.90940 15.15144 ?        ?        ?              ?        
1 1 1 -13 18 8  o 35.74947 10.12672  2.229327       2.619588  8.433066       6.277303  0.9211352      2.882584  45.69882 17.07544 25.80013 10.89179 19.89869       20.25344 
1 1 1 -12 0  1  o 79.56732 10.35955  21.14534       4.028784  21.74530       4.897890  19.89016       7.084383  83.36929 10.23688 75.76535 18.01354 -0.000000      0.000000 
1 1 1 -12 0  2  o 223.1130 17.33746  156.3907       22.21952  138.3117       31.47945  174.3410       31.36714  209.0237 26.31425 237.2022 22.58121 -0.000000      0.000000 
1 1 1 -12 0  3  o 216.8704 34.19402  181.0818       37.85187  282.7302       53.83817  81.72330       53.22830  300.4201 30.69972 133.3206 61.11015 -0.000000      0.000000 
1 1 1 -12 0  4  o 176.1390 14.94460  97.39173       15.14225  98.29738       21.47177  96.49569       21.35744  177.0110 21.07022 175.2669 21.19930 -0.000000      0.000000 
1 1 1 -12 0  5  o 579.1262 55.94789  1153.188       183.0175  1211.355       258.9046  1095.091       258.7472  597.0958 75.83616 561.1567 82.27724 -0.000000      0.000000 
1 1 1 -12 0  6  o 89.42186 8.062763  25.29245       4.040650  29.01773       5.688376  21.49837       5.740668  96.89719 10.06456 81.94653 12.59910 -0.000000      0.000000 
1 1 1 -12 0  7  o 695.3996 68.10234  1704.628       266.4933  1811.871       376.8877  1597.395       376.8690  723.0973 91.07469 667.7019 101.2774 -0.000000      0.000000 
1 1 1 -12 0  8  o 200.5116 23.97772  126.1541       27.66673  0.000000       0.000000  126.1541       27.66673  200.5116 23.97772 200.5116 23.97772 -0.000000      0.000000 
1 1 1 -12 0  9  o 368.7538 45.27514  434.3546       95.81541  0.000000       0.000000  434.3546       95.81541  368.7538 45.27514 368.7538 45.27514 -0.000000      0.000000 
1 1 1 -12 0  10 o 771.3274 106.5830  2102.631       464.9026  0.000000       0.000000  2102.631       464.9026  771.3274 106.5830 771.3274 106.5830 -0.000000      0.000000 
1 1 1 -12 0  11 o 229.7574 27.58549  165.9863       36.45864  0.000000       0.000000  165.9863       36.45864  229.7574 27.58549 229.7574 27.58549 -0.000000      0.000000 
1 1 1 -12 0  12 o 347.4441 42.62759  385.4966       85.00555  0.000000       0.000000  385.4966       85.00555  347.4441 42.62759 347.4441 42.62759 -0.000000      0.000000 
1 1 1 -12 0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  14 o 478.7698 61.99120  766.7275       169.2988  0.000000       0.000000  766.7275       169.2988  478.7698 61.99120 478.7698 61.99120 -0.000000      0.000000 
1 1 1 -12 0  15 o 71.32890 12.41088  16.57415       4.814198  0.000000       0.000000  16.57415       4.814198  71.32890 12.41088 71.32890 12.41088 -0.000000      0.000000 
1 1 1 -12 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  21 o 159.7631 9.730270  77.65856       9.218108  0.000000       0.000000  77.65856       9.218108  159.7631 9.730270 159.7631 9.730270 -0.000000      0.000000 
1 1 1 -12 0  22 o 21.60470 11.80201  1.979442       2.172097  0.000000       0.000000  1.979442       2.172097  21.60470 11.80201 21.60470 11.80201 -0.000000      0.000000 
1 1 1 -12 0  23 o 278.1375 13.51056  236.7533       22.35305  0.000000       0.000000  236.7533       22.35305  278.1375 13.51056 278.1375 13.51056 -0.000000      0.000000 
1 1 1 -12 0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  25 o 31.51855 15.29735  4.478637       3.375183  0.000000       0.000000  4.478637       3.375183  31.51855 15.29735 31.51855 15.29735 -0.000000      0.000000 
1 1 1 -12 0  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  27 o 220.9695 12.08379  150.3270       15.86001  0.000000       0.000000  150.3270       15.86001  220.9695 12.08379 220.9695 12.08379 -0.000000      0.000000 
1 1 1 -12 0  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  30 f 139.2885 11.14728  60.80421       9.149220  0.000000       0.000000  60.80421       9.149220  139.2885 11.14728 139.2885 11.14728 -0.000000      0.000000 
1 1 1 -12 0  31 f 169.4831 11.63910  90.64388       11.66980  0.000000       0.000000  90.64388       11.66980  169.4831 11.63910 169.4831 11.63910 -0.000000      0.000000 
1 1 1 -12 0  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 0  33 o 234.3728 14.24332  183.5372       19.79589  0.000000       0.000000  183.5372       19.79589  234.3728 14.24332 234.3728 14.24332 -0.000000      0.000000 
1 1 1 -12 1  1  o 306.9052 19.01002  289.8443       34.78996  265.0514       49.22395  314.5899       49.17696  293.4065 28.05178 320.4038 25.66361 -26.99734      38.02004 
1 1 1 -12 1  2  o 135.8401 9.541995  57.25765       7.420918  38.68557       10.55447  75.41534       10.43606  113.2298 15.58581 158.4503 11.01278 -45.22051      19.08399 
1 1 1 -12 1  3  o 344.3937 21.14808  366.5252       43.49092  344.6461       61.62772  388.2316       61.38392  333.7911 30.87131 354.9963 28.91242 -21.20520      42.29617 
1 1 1 -12 1  4  o 357.6802 22.74758  398.0717       48.24015  457.7946       68.38872  338.9281       68.05625  385.4331 29.66806 329.9274 34.49081 55.50571       45.49516 
1 1 1 -12 1  5  o 193.3554 12.07999  113.1370       13.90152  126.7105       19.76095  99.83803       19.56003  204.9651 16.12061 181.7458 17.99529 23.21938       24.15998 
1 1 1 -12 1  6  o 245.4487 13.54514  182.2164       19.88087  179.3611       28.16383  185.0523       28.06802  243.5054 19.33912 247.3919 18.97055 -3.886505      27.09028 
1 1 1 -12 1  7  o 216.6978 19.66591  145.2298       24.94073  180.1718       35.44487  110.9633       35.10068  243.3761 24.35169 190.0194 30.88667 53.35666       39.33181 
1 1 1 -12 1  8  o 404.1339 33.27748  549.2644       72.34472  609.6122       88.65286  428.9684       125.1664  445.0588 33.30650 363.2090 57.62152 81.84976       66.55495 
1 1 1 -12 1  9  o 129.4897 8.601941  50.06161       6.302774  49.51716       7.728055  51.14315       10.89206  128.5197 10.05436 130.4597 13.96007 -1.940018      17.20388 
1 1 1 -12 1  10 f 180.7078 14.14978  98.74634       15.25667  106.7387       21.62023  90.81879       21.53242  188.0694 19.22188 173.3462 20.76980 14.72319       28.29957 
1 1 1 -12 1  11 o 227.2784 17.88311  157.2729       24.24547  170.1094       34.29510  144.4467       34.28144  236.7176 24.22453 217.8392 26.31338 18.87837       35.76621 
1 1 1 -12 1  12 o 119.2425 9.541811  42.74456       6.802700  42.90936       9.516518  42.57236       9.727905  119.4856 13.31730 118.9994 13.66873 0.4862442      19.08362 
1 1 1 -12 1  13 o 88.63647 10.13366  23.57470       5.371866  0.000000       0.000000  23.57470       5.371866  ?        ?        88.63647 10.13366 ?              ?        
1 1 1 -12 1  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 1  15 o 308.6338 36.15126  302.8412       66.72879  0.000000       0.000000  302.8412       66.72879  ?        ?        308.6338 36.15126 ?              ?        
1 1 1 -12 1  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 1  17 o 301.3816 36.13842  295.6125       65.13767  0.000000       0.000000  295.6125       65.13767  ?        ?        301.3816 36.13842 ?              ?        
1 1 1 -12 1  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 1  19 o 346.1598 45.98840  431.8744       95.20750  0.000000       0.000000  431.8744       95.20750  ?        ?        346.1598 45.98840 ?              ?        
1 1 1 -12 1  20 o 235.2457 11.77701  168.1714       16.56927  168.1714       16.56927  0.000000       0.000000  235.2457 11.77701 ?        ?        ?              ?        
1 1 1 -12 1  21 o 174.3268 9.875860  92.10493       10.29640  0.000000       0.000000  92.10493       10.29640  ?        ?        174.3268 9.875860 ?              ?        
1 1 1 -12 1  22 o 242.6241 8.620168  180.2175       12.50782  181.3341       17.77717  179.1228       17.60159  243.3573 12.21440 241.8909 12.16708 1.466446       17.24034 
1 1 1 -12 1  23 o 211.0676 11.19070  136.2692       14.12619  0.000000       0.000000  136.2692       14.12619  ?        ?        211.0676 11.19070 ?              ?        
1 1 1 -12 1  24 o 75.72507 9.041931  17.43839       4.094936  0.000000       0.000000  17.43839       4.094936  ?        ?        75.72507 9.041931 ?              ?        
1 1 1 -12 1  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 1  26 o 77.84566 6.878727  18.44843       3.191632  20.13674       4.755926  17.06511       4.304986  81.04870 9.811666 74.64262 9.643586 6.406075       13.75745 
1 1 1 -12 1  27 o 212.6300 11.83370  140.6507       15.04843  0.000000       0.000000  140.6507       15.04843  ?        ?        212.6300 11.83370 ?              ?        
1 1 1 -12 1  28 o 120.9106 7.470908  45.16903       5.381960  50.91683       7.830171  40.02194       7.409703  128.3227 10.20285 113.4984 10.91603 14.82422       14.94182 
1 1 1 -12 1  29 o 166.3355 8.091000  87.47519       7.961311  73.38126       11.26216  101.5533       11.25584  152.1734 12.37475 180.4977 10.42701 -28.32428      16.18200 
1 1 1 -12 1  30 o 82.87322 11.37461  21.82978       5.637638  0.000000       0.000000  21.82978       5.637638  ?        ?        82.87322 11.37461 ?              ?        
1 1 1 -12 1  31 o 50.56343 10.40670  8.853642       3.460759  5.936452       4.846371  11.88904       4.943583  42.74277 15.14497 58.38408 14.27682 -15.64131      20.81340 
1 1 1 -12 1  32 o 195.6120 9.260596  130.8646       10.83377  131.1302       15.34288  130.6005       15.29975  195.7989 13.10239 195.4252 13.09053 0.3736877      18.52119 
1 1 1 -12 1  33 o 31.89632 13.49555  1.893573       4.441464  1.893573       4.441464  0.000000       0.000000  31.89632 13.49555 ?        ?        ?              ?        
1 1 1 -12 2  1  o 260.6304 11.96589  209.9978       17.92114  186.0346       28.74796  225.2293       22.91963  247.7704 19.40042 273.4904 14.01261 -25.72002      23.93177 
1 1 1 -12 2  2  o 250.4843 15.44382  190.8128       23.03384  214.6692       33.02508  168.2147       32.14239  265.9330 20.76468 235.0355 22.86643 30.89752       30.88763 
1 1 1 -12 2  3  o 408.3047 24.07429  518.2286       58.78228  511.2030       83.19466  525.2328       83.06688  405.4196 34.31187 411.1898 33.77842 -5.770172      48.14858 
1 1 1 -12 2  4  o 330.6840 20.58348  319.9887       38.68962  287.6978       46.91115  388.6700       68.41562  306.8864 25.55948 354.4816 32.27121 -47.59515      41.16695 
1 1 1 -12 2  5  o 250.4913 18.62245  196.6438       26.02165  206.8210       32.05331  176.9708       44.56507  261.2859 20.51212 239.6967 31.08754 21.58929       37.24489 
1 1 1 -12 2  6  o 536.6034 51.13530  994.3415       163.7437  1064.086       232.1560  925.2980       230.9856  558.0184 69.56409 515.1884 74.96743 42.83008       102.2706 
1 1 1 -12 2  7  o 284.0082 22.28566  244.4778       37.85320  244.4778       37.85320  0.000000       0.000000  284.0082 22.28566 ?        ?        ?              ?        
1 1 1 -12 2  8  f 52.62955 9.377810  9.984247       2.036238  10.54173       2.129743  4.050385       6.948318  59.34700 6.000428 45.91210 17.76987 13.43490       18.75562 
1 1 1 -12 2  9  o 552.5707 45.64363  960.2701       150.8392  960.2701       150.8392  0.000000       0.000000  552.5707 45.64363 ?        ?        ?              ?        
1 1 1 -12 2  10 o 413.8478 48.35336  542.3223       119.6778  542.3223       119.6778  0.000000       0.000000  413.8478 48.35336 ?        ?        ?              ?        
1 1 1 -12 2  11 f 229.4307 25.60649  160.1760       35.13565  160.1760       35.13565  0.000000       0.000000  229.4307 25.60649 ?        ?        ?              ?        
1 1 1 -12 2  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 2  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 2  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 2  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 2  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 2  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 2  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 2  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 2  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 2  21 o 108.3888 6.492714  35.17571       4.158690  37.95333       6.489470  33.24014       5.417239  111.9059 9.696387 104.8717 8.637211 7.034241       12.98543 
1 1 1 -12 2  22 o 170.4462 7.146401  88.19995       7.274798  94.96381       10.49768  81.95047       10.09062  176.7724 9.929621 164.1199 10.28041 12.65251       14.29280 
1 1 1 -12 2  23 o 119.4937 8.271706  44.57177       5.526063  46.14864       6.789295  41.47651       9.512076  123.2502 9.210657 115.7371 13.74221 7.513153       16.54341 
1 1 1 -12 2  24 o 122.3701 6.609996  45.61706       4.830674  45.47943       7.013423  45.74129       6.663232  122.1330 9.601757 122.6071 9.087049 -0.4741592     13.21999 
1 1 1 -12 2  25 o 104.4878 5.911366  31.46455       3.474699  38.32304       6.287887  28.44947       4.169079  112.0337 9.384468 96.94196 7.190879 15.09176       11.82273 
1 1 1 -12 2  26 o 85.95878 6.952226  22.90315       3.533298  19.91389       5.142973  25.57526       4.862490  80.39186 10.69685 91.52570 8.883199 -11.13383      13.90445 
1 1 1 -12 2  27 f 16.62832 7.751276  -1.723312      1.886994  0.000000       0.000000  -1.723312      1.886994  ?        ?        16.62832 7.751276 ?              ?        
1 1 1 -12 2  28 o 124.3176 10.56196  47.94538       7.852780  0.000000       0.000000  47.94538       7.852780  ?        ?        124.3176 10.56196 ?              ?        
1 1 1 -12 2  29 o 162.4071 7.942268  82.98062       7.693357  76.04052       10.85408  89.98751       10.90620  155.2472 11.69023 169.5670 10.75439 -14.31984      15.88454 
1 1 1 -12 2  30 o 50.64680 10.05332  8.724754       3.223895  6.790799       4.583585  10.61822       4.535350  45.30752 14.74938 55.98608 13.66501 -10.67856      20.10663 
1 1 1 -12 2  31 o 139.2587 8.194851  63.24190       6.782288  71.19649       9.634863  55.42858       9.548923  148.6705 10.83614 129.8469 12.29636 18.82359       16.38970 
1 1 1 -12 2  32 o 90.52927 8.162734  27.37089       4.415911  26.74542       6.313097  27.97009       6.179138  89.28558 11.82265 91.77296 11.25814 -2.487389      16.32547 
1 1 1 -12 2  33 o 60.75925 15.77660  14.56142       5.783655  14.56142       5.783655  0.000000       0.000000  60.75925 15.77660 ?        ?        ?              ?        
1 1 1 -12 3  1  o 395.7002 21.39024  486.5535       46.71503  470.0684       83.15555  494.1552       56.46772  388.4703 35.79209 402.9300 23.43281 -14.45969      42.78049 
1 1 1 -12 3  2  o 347.1912 22.54429  376.9916       43.21291  359.0574       76.54459  385.3814       52.35378  338.8350 37.77287 355.5474 24.62092 -16.71240      45.08857 
1 1 1 -12 3  3  o 603.2501 52.23748  1179.940       188.4629  1179.940       188.4629  0.000000       0.000000  603.2501 52.23748 ?        ?        ?              ?        
1 1 1 -12 3  4  o 193.6831 21.58593  113.7382       25.00395  113.7382       25.00395  0.000000       0.000000  193.6831 21.58593 ?        ?        ?              ?        
1 1 1 -12 3  5  o 329.2910 22.00907  328.2032       37.95798  343.8405       75.15250  322.8478       43.98004  332.3654 37.80780 326.2167 22.54256 6.148712       44.01814 
1 1 1 -12 3  6  o 588.2916 50.17436  1103.961       176.5309  1103.961       176.5309  0.000000       0.000000  588.2916 50.17436 ?        ?        ?              ?        
1 1 1 -12 3  7  o 234.3027 17.04876  167.2400       23.76481  148.7040       33.76155  185.4436       33.45754  221.1779 25.52315 247.4275 22.60996 -26.24962      34.09753 
1 1 1 -12 3  8  f 135.2371 10.41359  54.68553       8.397431  51.12328       11.35432  58.98660       12.47634  130.4103 14.55804 140.0639 14.89412 -9.653580      20.82718 
1 1 1 -12 3  9  o 319.3295 36.35678  315.0329       69.43379  315.0329       69.43379  0.000000       0.000000  319.3295 36.35678 ?        ?        ?              ?        
1 1 1 -12 3  10 o 522.8488 63.98352  905.5657       200.0739  905.5657       200.0739  0.000000       0.000000  522.8488 63.98352 ?        ?        ?              ?        
1 1 1 -12 3  11 o 154.4310 17.04392  71.91918       15.74165  71.91918       15.74165  0.000000       0.000000  154.4310 17.04392 ?        ?        ?              ?        
1 1 1 -12 3  12 o 450.9646 54.86314  670.3342       147.9686  670.3342       147.9686  0.000000       0.000000  450.9646 54.86314 ?        ?        ?              ?        
1 1 1 -12 3  13 o 153.3510 18.36117  71.27261       16.83965  0.000000       0.000000  71.27261       16.83965  ?        ?        153.3510 18.36117 ?              ?        
1 1 1 -12 3  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 3  15 o 166.5240 18.88503  84.57286       18.80792  0.000000       0.000000  84.57286       18.80792  ?        ?        166.5240 18.88503 ?              ?        
1 1 1 -12 3  16 o 53.63443 14.86841  8.987353       4.935020  0.000000       0.000000  8.987353       4.935020  ?        ?        53.63443 14.86841 ?              ?        
1 1 1 -12 3  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 3  18 o 277.5046 33.69941  254.2266       55.92923  0.000000       0.000000  254.2266       55.92923  ?        ?        277.5046 33.69941 ?              ?        
1 1 1 -12 3  19 o 234.8554 28.04600  179.1759       39.39289  0.000000       0.000000  179.1759       39.39289  ?        ?        234.8554 28.04600 ?              ?        
1 1 1 -12 3  20 o 149.8205 9.969364  74.83171       7.456903  81.07355       8.693951  57.45977       14.50390  163.8180 8.873791 135.8230 17.85522 27.99498       19.93873 
1 1 1 -12 3  21 o 43.78230 8.765245  6.025360       2.391012  5.901999       3.585168  6.124182       3.208847  43.52013 12.87271 44.04447 11.90006 -0.5243340     17.53049 
1 1 1 -12 3  22 o 192.3181 12.71087  125.4464       11.33904  131.8136       12.78352  101.9520       24.55615  208.0625 10.27331 176.5737 23.25348 31.48882       25.42175 
1 1 1 -12 3  23 f 47.41393 8.855756  6.772877       2.302867  7.949563       4.592597  6.377646       2.661665  49.95895 14.51077 44.86890 10.15556 5.090050       17.71151 
1 1 1 -12 3  24 f 69.25307 7.588152  16.01194       2.829487  11.19646       4.505373  19.14824       3.635971  58.99735 13.10924 79.50878 7.646435 -20.51143      15.17630 
1 1 1 -12 3  25 o 98.77067 6.754986  30.02868       3.952185  28.11333       5.892448  31.59495       5.328475  95.71272 10.29390 101.8286 8.749572 -6.115906      13.50997 
1 1 1 -12 3  26 o 165.6646 7.512555  84.56145       7.440778  87.61533       10.64978  81.64893       10.40035  168.6149 10.56084 162.7143 10.68750 5.900558       15.02511 
1 1 1 -12 3  27 o 69.89407 8.974757  16.76743       3.453938  11.18816       5.463643  20.48130       4.457662  58.05371 15.46045 81.73444 9.119180 -23.68073      17.94951 
1 1 1 -12 3  28 o 48.66631 9.136957  8.033309       2.762207  5.516679       4.359415  9.721383       3.570378  42.42780 14.39944 54.90481 11.25132 -12.47702      18.27391 
1 1 1 -12 3  29 o 97.45004 10.41617  29.71281       6.070666  0.000000       0.000000  29.71281       6.070666  ?        ?        97.45004 10.41617 ?              ?        
1 1 1 -12 3  30 o 58.81564 11.29421  12.20290       4.076326  11.63301       5.975770  12.69886       5.574697  57.30819 16.52549 60.32310 15.39950 -3.014904      22.58841 
1 1 1 -12 3  31 o 141.4134 11.52100  65.41518       9.743768  65.41518       9.743768  0.000000       0.000000  141.4134 11.52100 ?        ?        ?              ?        
1 1 1 -12 3  32 o 126.1443 8.340300  53.72635       6.290935  52.36447       8.832723  55.12844       8.962140  124.4311 11.86914 127.8575 11.72031 -3.426392      16.68060 
1 1 1 -12 3  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 4  1  o 195.8541 17.16580  120.0995       19.49050  141.4922       26.30475  94.05768       29.02270  216.2550 20.33863 175.4531 27.65862 40.80186       34.33160 
1 1 1 -12 4  2  o 569.8596 72.25083  1114.126       246.2391  1114.126       246.2391  0.000000       0.000000  569.8596 72.25083 ?        ?        ?              ?        
1 1 1 -12 4  3  o 363.3046 18.55080  401.2946       39.20429  405.5378       63.36151  398.6625       49.90390  364.0880 29.09865 362.5212 23.01732 1.566803       37.10159 
1 1 1 -12 4  4  o 314.0958 20.33134  304.5400       32.77736  295.0285       65.62155  307.7019       37.83519  309.0485 35.50370 319.1431 19.82276 -10.09464      40.66269 
1 1 1 -12 4  5  o 658.1785 32.85375  1382.772       122.2107  1310.762       206.3117  1421.698       151.6876  638.8058 54.00186 677.5510 37.43362 -38.74518      65.70750 
1 1 1 -12 4  6  o 562.4922 36.41299  978.3190       101.6222  1064.613       217.9648  954.3512       114.8711  568.2516 64.13564 556.7328 34.49990 11.51886       72.82597 
1 1 1 -12 4  7  o 138.9247 10.40661  58.59862       8.498352  54.56507       13.03064  61.58411       11.21063  134.6457 16.18180 143.2038 13.08968 -8.558151      20.81323 
1 1 1 -12 4  8  o 123.8723 14.25939  46.12066       10.56383  46.12066       10.56383  0.000000       0.000000  123.8723 14.25939 ?        ?        ?              ?        
1 1 1 -12 4  9  o 196.9256 21.77538  117.4317       25.64569  117.4317       25.64569  0.000000       0.000000  196.9256 21.77538 ?        ?        ?              ?        
1 1 1 -12 4  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 4  11 o 555.6598 33.98884  959.3558       112.9514  0.000000       0.000000  959.3558       112.9514  ?        ?        555.6598 33.98884 ?              ?        
1 1 1 -12 4  12 o 269.7537 30.46318  225.5643       49.14608  0.000000       0.000000  225.5643       49.14608  ?        ?        269.7537 30.46318 ?              ?        
1 1 1 -12 4  13 o 384.9436 46.27858  486.9547       106.5426  0.000000       0.000000  486.9547       106.5426  ?        ?        384.9436 46.27858 ?              ?        
1 1 1 -12 4  14 o 368.7811 44.65565  450.3471       98.48981  0.000000       0.000000  450.3471       98.48981  ?        ?        368.7811 44.65565 ?              ?        
1 1 1 -12 4  15 o 325.3751 38.86075  346.3481       75.62090  0.000000       0.000000  346.3481       75.62090  ?        ?        325.3751 38.86075 ?              ?        
1 1 1 -12 4  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 4  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 4  18 o 58.10724 20.95198  9.105409       9.314477  0.000000       0.000000  9.105409       9.314477  ?        ?        58.10724 20.95198 ?              ?        
1 1 1 -12 4  19 o 184.2948 10.57711  102.9448       11.65806  102.9448       11.65806  0.000000       0.000000  184.2948 10.57711 ?        ?        ?              ?        
1 1 1 -12 4  20 f 35.59757 12.97860  3.201201       3.588429  3.201201       3.588429  0.000000       0.000000  35.59757 12.97860 ?        ?        ?              ?        
1 1 1 -12 4  21 o 257.1174 8.958468  202.6638       13.76921  210.7605       19.80004  195.0814       19.16089  262.1055 12.63117 252.1293 12.70709 9.976196       17.91694 
1 1 1 -12 4  22 o 224.4742 8.412195  154.1235       11.25126  173.7124       16.36878  136.5795       15.49087  238.1437 11.49293 210.8048 12.28709 27.33891       16.82439 
1 1 1 -12 4  23 o 39.48069 8.017333  4.971297       1.780750  3.957771       3.924774  5.234031       1.998274  38.15815 13.61748 40.80323 8.466095 -2.645084      16.03467 
1 1 1 -12 4  24 o 140.6343 9.520177  60.39180       8.007234  0.000000       0.000000  60.39180       8.007234  ?        ?        140.6343 9.520177 ?              ?        
1 1 1 -12 4  25 f 127.7904 10.18985  50.14727       7.787759  50.14727       7.787759  0.000000       0.000000  127.7904 10.18985 ?        ?        ?              ?        
1 1 1 -12 4  26 o 202.1528 8.345796  127.1004       10.07547  135.5254       14.31854  118.8373       14.18021  209.0156 11.45444 195.2901 12.14105 13.72546       16.69159 
1 1 1 -12 4  27 o 44.81477 9.211802  6.578162       2.552796  5.588646       4.473193  7.056083       3.108740  42.88662 14.58598 46.74293 11.25514 -3.856316      18.42360 
1 1 1 -12 4  28 o 188.1633 11.64131  111.2832       13.10036  111.2832       13.10036  0.000000       0.000000  188.1633 11.64131 ?        ?        ?              ?        
1 1 1 -12 4  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 4  30 o 109.2315 11.12446  38.29585       7.267307  0.000000       0.000000  38.29585       7.267307  ?        ?        109.2315 11.12446 ?              ?        
1 1 1 -12 4  31 o 103.4467 12.03383  35.62645       7.445036  35.62645       7.445036  0.000000       0.000000  103.4467 12.03383 ?        ?        ?              ?        
1 1 1 -12 4  32 o 72.57082 10.22977  19.88926       4.291996  14.87881       6.378508  24.03489       5.801971  60.96371 16.90483 84.17792 11.52474 -23.21420      20.45954 
1 1 1 -12 5  1  o 357.4923 32.35869  392.1636       69.18372  392.1636       69.18372  0.000000       0.000000  357.4923 32.35869 ?        ?        ?              ?        
1 1 1 -12 5  2  o 277.0773 12.07246  231.1295       19.76600  231.9586       30.41190  230.5231       26.00847  277.3542 18.33422 276.8004 15.71093 0.5537720      24.14491 
1 1 1 -12 5  3  o 237.1998 18.88704  116.7261       21.77060  293.1548       53.75243  82.10612       23.81097  309.8879 29.00328 164.5116 24.20104 145.3763       37.77408 
1 1 1 -12 5  4  o 752.2769 31.73344  1734.532       142.7714  0.000000       0.000000  1734.532       142.7714  ?        ?        752.2769 31.73344 ?              ?        
1 1 1 -12 5  5  o 234.4919 25.87784  167.1743       36.29128  167.1743       36.29128  0.000000       0.000000  234.4919 25.87784 ?        ?        ?              ?        
1 1 1 -12 5  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 5  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 5  8  o 377.1525 24.50581  439.9126       46.63071  439.3122       96.20734  440.0970       53.31136  373.6144 43.05646 380.6906 23.41538 -7.076263      49.01162 
1 1 1 -12 5  9  o 422.2913 49.99398  575.0167       126.2630  575.0167       126.2630  0.000000       0.000000  422.2913 49.99398 ?        ?        ?              ?        
1 1 1 -12 5  10 o 388.5790 45.94453  485.5636       106.7725  485.5636       106.7725  0.000000       0.000000  388.5790 45.94453 ?        ?        ?              ?        
1 1 1 -12 5  11 o 69.62440 8.718924  14.30905       3.500798  11.60200       4.505497  18.43348       5.561295  60.96090 12.76703 78.28790 11.87777 -17.32699      17.43785 
1 1 1 -12 5  12 o 349.4177 22.17521  373.5600       46.34030  0.000000       0.000000  373.5600       46.34030  ?        ?        349.4177 22.17521 ?              ?        
1 1 1 -12 5  13 f 152.5467 13.86818  70.31393       12.65228  0.000000       0.000000  70.31393       12.65228  ?        ?        152.5467 13.86818 ?              ?        
1 1 1 -12 5  14 o 463.3984 28.91903  675.5112       80.14650  0.000000       0.000000  675.5112       80.14650  ?        ?        463.3984 28.91903 ?              ?        
1 1 1 -12 5  15 o 231.4520 16.80142  163.4368       23.25698  0.000000       0.000000  163.4368       23.25698  ?        ?        231.4520 16.80142 ?              ?        
1 1 1 -12 5  16 o 193.7587 15.28632  114.4656       17.71375  0.000000       0.000000  114.4656       17.71375  ?        ?        193.7587 15.28632 ?              ?        
1 1 1 -12 5  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 5  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 5  19 o 313.2570 14.71412  302.1143       27.56649  302.1143       27.56649  0.000000       0.000000  313.2570 14.71412 ?        ?        ?              ?        
1 1 1 -12 5  20 o 157.3782 10.28765  75.28989       9.682941  75.28989       9.682941  0.000000       0.000000  157.3782 10.28765 ?        ?        ?              ?        
1 1 1 -12 5  21 o 310.3523 14.83232  299.2177       27.53026  299.2177       27.53026  0.000000       0.000000  310.3523 14.83232 ?        ?        ?              ?        
1 1 1 -12 5  22 o 115.9394 6.119136  39.13593       4.104918  47.37819       6.948015  34.71631       5.087806  124.8012 9.308843 107.0775 7.944856 17.72369       12.23827 
1 1 1 -12 5  23 o 137.2967 7.180699  57.29071       5.827383  70.41196       8.601375  46.15833       7.922720  151.9380 9.465755 122.6555 10.80043 29.28247       14.36140 
1 1 1 -12 5  24 o 108.0151 10.27807  35.80449       6.639605  35.80449       6.639605  0.000000       0.000000  108.0151 10.27807 ?        ?        ?              ?        
1 1 1 -12 5  25 o 247.9916 9.356708  192.8094       13.86823  199.5882       19.55306  185.9474       19.67278  252.6264 12.94165 243.3568 13.51686 9.269638       18.71342 
1 1 1 -12 5  26 o 122.1096 10.03125  45.94203       7.325733  0.000000       0.000000  45.94203       7.325733  ?        ?        122.1096 10.03125 ?              ?        
1 1 1 -12 5  27 o 123.2862 14.42978  48.73060       10.63949  0.000000       0.000000  48.73060       10.63949  ?        ?        123.2862 14.42978 ?              ?        
1 1 1 -12 5  28 o 165.5168 11.58700  86.49992       11.46989  86.49992       11.46989  0.000000       0.000000  165.5168 11.58700 ?        ?        ?              ?        
1 1 1 -12 5  29 o 103.1592 11.53138  34.02076       7.114357  34.02076       7.114357  0.000000       0.000000  103.1592 11.53138 ?        ?        ?              ?        
1 1 1 -12 5  30 o 105.8334 11.43117  36.43573       7.235355  36.43573       7.235355  0.000000       0.000000  105.8334 11.43117 ?        ?        ?              ?        
1 1 1 -12 5  31 o 151.9182 12.67303  78.79800       11.51428  78.79800       11.51428  0.000000       0.000000  151.9182 12.67303 ?        ?        ?              ?        
1 1 1 -12 5  32 o 62.19912 16.49069  15.60171       6.233974  15.60171       6.233974  0.000000       0.000000  62.19912 16.49069 ?        ?        ?              ?        
1 1 1 -12 6  1  o 131.6579 8.766018  51.37326       6.631714  54.40309       11.17684  49.72702       8.238677  134.5496 13.88962 128.7662 10.69816 5.783386       17.53204 
1 1 1 -12 6  2  o 452.0452 19.93887  617.3218       53.90496  0.000000       0.000000  617.3218       53.90496  ?        ?        452.0452 19.93887 ?              ?        
1 1 1 -12 6  3  o 156.3414 8.956954  71.69704       8.043045  79.39639       13.69213  67.64053       9.938500  162.5241 14.08663 150.1588 11.06685 12.36533       17.91391 
1 1 1 -12 6  4  o 344.0616 16.08752  356.4454       33.10332  0.000000       0.000000  356.4454       33.10332  ?        ?        344.0616 16.08752 ?              ?        
1 1 1 -12 6  5  o 186.4328 9.542082  101.8353       10.23618  113.9311       17.38279  95.41425       12.66494  194.5883 14.93677 178.2773 11.87848 16.31097       19.08416 
1 1 1 -12 6  6  o 183.3957 9.724108  97.83131       10.14286  111.7224       17.75166  91.09808       12.35896  192.6140 15.41007 174.1774 11.86435 18.43665       19.44822 
1 1 1 -12 6  7  o 43.65036 14.66948  5.365547       4.524018  0.000000       0.000000  5.365547       4.524018  ?        ?        43.65036 14.66948 ?              ?        
1 1 1 -12 6  8  o 178.6772 10.45038  79.43166       9.768837  134.6690       21.04609  64.26277       11.02890  211.1725 16.66433 146.1819 12.61514 64.99062       20.90075 
1 1 1 -12 6  9  o 54.79179 12.92189  9.398590       4.165596  0.000000       0.000000  9.398590       4.165596  ?        ?        54.79179 12.92189 ?              ?        
1 1 1 -12 6  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 6  11 o 273.3714 31.45293  234.6451       51.42337  234.6451       51.42337  0.000000       0.000000  273.3714 31.45293 ?        ?        ?              ?        
1 1 1 -12 6  12 o 242.9505 13.03219  178.2181       18.93571  0.000000       0.000000  178.2181       18.93571  ?        ?        242.9505 13.03219 ?              ?        
1 1 1 -12 6  13 o 322.6089 15.55490  316.1071       30.01166  0.000000       0.000000  316.1071       30.01166  ?        ?        322.6089 15.55490 ?              ?        
1 1 1 -12 6  14 o 235.0802 12.76615  167.2454       17.94825  0.000000       0.000000  167.2454       17.94825  ?        ?        235.0802 12.76615 ?              ?        
1 1 1 -12 6  15 o 88.94844 10.21062  23.86990       5.431712  0.000000       0.000000  23.86990       5.431712  ?        ?        88.94844 10.21062 ?              ?        
1 1 1 -12 6  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 6  17 o 185.8579 11.48642  104.8877       12.76768  0.000000       0.000000  104.8877       12.76768  ?        ?        185.8579 11.48642 ?              ?        
1 1 1 -12 6  18 o 143.9731 10.04367  62.83060       8.648085  62.83060       8.648085  0.000000       0.000000  143.9731 10.04367 ?        ?        ?              ?        
1 1 1 -12 6  19 o 59.20275 8.600239  11.00896       2.886124  11.45083       4.623602  10.72687       3.694228  59.95817 13.24705 58.44734 10.97143 1.510834       17.20048 
1 1 1 -12 6  20 o 363.9887 16.92332  415.8723       36.84002  415.8723       36.84002  0.000000       0.000000  363.9887 16.92332 ?        ?        ?              ?        
1 1 1 -12 6  21 o 120.1647 7.526698  42.62330       5.041296  69.21475       7.925117  24.54998       6.533618  151.0120 8.775015 89.31740 12.23127 61.69463       15.05340 
1 1 1 -12 6  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 6  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 6  24 o 139.5738 10.33490  59.91003       8.626932  59.91003       8.626932  0.000000       0.000000  139.5738 10.33490 ?        ?        ?              ?        
1 1 1 -12 6  25 o 259.7690 13.54735  212.5789       21.04689  212.5789       21.04689  0.000000       0.000000  259.7690 13.54735 ?        ?        ?              ?        
1 1 1 -12 6  26 o 136.2454 10.74707  57.61600       8.757057  57.61600       8.757057  0.000000       0.000000  136.2454 10.74707 ?        ?        ?              ?        
1 1 1 -12 6  27 o 39.85147 14.47377  4.503306       4.456671  4.503306       4.456671  0.000000       0.000000  39.85147 14.47377 ?        ?        ?              ?        
1 1 1 -12 6  28 o 86.86766 11.80493  24.05762       6.132926  24.05762       6.132926  0.000000       0.000000  86.86766 11.80493 ?        ?        ?              ?        
1 1 1 -12 6  29 o 38.70280 14.31777  4.421572       4.391813  4.421572       4.391813  0.000000       0.000000  38.70280 14.31777 ?        ?        ?              ?        
1 1 1 -12 6  30 o 91.48277 12.07990  27.90529       6.609200  27.90529       6.609200  0.000000       0.000000  91.48277 12.07990 ?        ?        ?              ?        
1 1 1 -12 6  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 7  1  o 141.6697 9.149360  61.49019       7.443685  55.90787       12.06646  64.91965       9.457714  136.2643 14.80648 147.0752 10.75227 -10.81097      18.29872 
1 1 1 -12 7  2  o 295.0409 11.95513  255.2936       20.37023  290.6841       34.37914  236.1469       25.28712  310.0836 18.53830 279.9981 15.10073 30.08554       23.91026 
1 1 1 -12 7  3  o 56.20857 10.68171  10.02029       3.510229  8.555887       6.382931  10.65520       4.202840  53.96906 17.39138 58.44808 12.40706 -4.479015      21.36341 
1 1 1 -12 7  4  o 52.18352 12.60190  8.515021       3.888531  0.000000       0.000000  8.515021       3.888531  ?        ?        52.18352 12.60190 ?              ?        
1 1 1 -12 7  5  o 160.5294 9.474284  79.12054       8.624986  72.43223       14.40179  82.86089       10.76997  154.9527 15.54072 166.1061 10.84133 -11.15349      18.94857 
1 1 1 -12 7  6  o 253.8826 11.24438  193.4500       16.31426  198.7476       27.63197  190.6152       20.21340  256.1775 18.03535 251.5878 13.43394 4.589706       22.48877 
1 1 1 -12 7  7  o 183.0948 9.524869  99.03484       9.987291  107.8274       17.05687  94.44770       12.32008  188.9781 15.09182 177.2116 11.62452 11.76646       19.04974 
1 1 1 -12 7  8  o 325.5031 13.23089  318.6368       24.48179  332.8394       42.07918  311.3694       30.10069  330.1531 21.31108 320.8531 15.68642 9.300049       26.46179 
1 1 1 -12 7  9  o 151.8111 9.769766  68.35966       8.060919  72.54723       15.12994  66.69987       9.525410  154.7066 16.35242 148.9156 10.69540 5.791000       19.53953 
1 1 1 -12 7  10 o 111.7417 10.69729  37.57957       7.148837  0.000000       0.000000  37.57957       7.148837  ?        ?        111.7417 10.69729 ?              ?        
1 1 1 -12 7  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 7  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 7  13 o 297.8786 14.59593  269.8339       26.00263  0.000000       0.000000  269.8339       26.00263  ?        ?        297.8786 14.59593 ?              ?        
1 1 1 -12 7  14 o 206.7926 13.70040  145.4709       12.99757  110.9197       28.19369  154.7959       14.64688  187.2677 25.17345 226.3175 10.82133 -39.04977      27.40080 
1 1 1 -12 7  15 o 74.92346 9.243164  16.93691       4.141759  16.93691       4.141759  0.000000       0.000000  74.92346 9.243164 ?        ?        ?              ?        
1 1 1 -12 7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 7  17 o 201.6277 10.98953  123.6029       13.25182  123.6029       13.25182  0.000000       0.000000  201.6277 10.98953 ?        ?        ?              ?        
1 1 1 -12 7  18 o 148.3720 9.960171  66.85065       8.838224  0.000000       0.000000  66.85065       8.838224  ?        ?        148.3720 9.960171 ?              ?        
1 1 1 -12 7  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 7  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 7  21 o 229.7151 12.24744  162.9179       16.82601  162.9179       16.82601  0.000000       0.000000  229.7151 12.24744 ?        ?        ?              ?        
1 1 1 -12 7  22 o 135.7025 10.50293  56.52116       8.524018  56.52116       8.524018  0.000000       0.000000  135.7025 10.50293 ?        ?        ?              ?        
1 1 1 -12 7  23 o 171.4053 10.88479  90.59347       11.15811  90.59347       11.15811  0.000000       0.000000  171.4053 10.88479 ?        ?        ?              ?        
1 1 1 -12 7  24 o 204.5070 11.86073  130.1109       14.50661  130.1109       14.50661  0.000000       0.000000  204.5070 11.86073 ?        ?        ?              ?        
1 1 1 -12 7  25 o 155.5740 10.89738  75.12701       10.13924  75.12701       10.13924  0.000000       0.000000  155.5740 10.89738 ?        ?        ?              ?        
1 1 1 -12 7  26 o 45.00550 14.86060  6.421216       4.646868  6.421216       4.646868  0.000000       0.000000  45.00550 14.86060 ?        ?        ?              ?        
1 1 1 -12 7  27 o 87.39604 11.76624  24.26114       6.150012  24.26114       6.150012  0.000000       0.000000  87.39604 11.76624 ?        ?        ?              ?        
1 1 1 -12 7  28 o 98.56279 11.85540  31.34199       6.988366  31.34199       6.988366  0.000000       0.000000  98.56279 11.85540 ?        ?        ?              ?        
1 1 1 -12 7  29 o 63.97450 16.01667  14.98841       6.114142  14.98841       6.114142  0.000000       0.000000  63.97450 16.01667 ?        ?        ?              ?        
1 1 1 -12 7  30 o 68.41037 13.72806  16.79572       5.421368  16.79572       5.421368  0.000000       0.000000  68.41037 13.72806 ?        ?        ?              ?        
1 1 1 -12 7  31 o 64.63255 14.77245  16.02000       5.585561  16.02000       5.585561  0.000000       0.000000  64.63255 14.77245 ?        ?        ?              ?        
1 1 1 -12 8  1  o 222.5905 12.54025  149.1736       16.69395  0.000000       0.000000  149.1736       16.69395  ?        ?        222.5905 12.54025 ?              ?        
1 1 1 -12 8  2  o 402.5364 18.23037  491.6383       43.88813  0.000000       0.000000  491.6383       43.88813  ?        ?        402.5364 18.23037 ?              ?        
1 1 1 -12 8  3  o 376.2015 17.29147  428.9395       38.90440  0.000000       0.000000  428.9395       38.90440  ?        ?        376.2015 17.29147 ?              ?        
1 1 1 -12 8  4  o 303.5304 12.29173  274.7613       21.50014  296.6281       36.11433  262.7563       26.75886  312.2237 19.34049 294.8371 15.17537 17.38660       24.58346 
1 1 1 -12 8  5  o 453.4105 17.68584  647.2187       45.02381  591.2236       76.39316  677.0209       55.73195  435.5175 29.32936 471.3035 19.77230 -35.78604      35.37167 
1 1 1 -12 8  6  o 388.8619 15.18242  463.9496       33.56485  460.0558       56.89628  466.0280       41.56874  386.1605 24.63597 391.5632 17.75083 -5.402740      30.36484 
1 1 1 -12 8  7  o 223.3175 10.33660  149.7793       13.22790  154.8856       22.29945  147.0070       16.43096  225.8682 16.50793 220.7668 12.44465 5.101486       20.67320 
1 1 1 -12 8  8  o 228.4667 10.43820  155.6691       13.63547  166.4995       23.27489  150.0096       16.82512  234.0243 16.62955 222.9091 12.62072 11.11513       20.87640 
1 1 1 -12 8  9  o 67.22269 10.86773  13.91169       4.101715  15.33309       7.058473  13.18700       5.040024  69.58828 17.08564 64.85710 13.43543 4.731178       21.73545 
1 1 1 -12 8  10 o 77.58150 19.08858  19.18141       8.796304  19.18141       8.796304  0.000000       0.000000  77.58150 19.08858 ?        ?        ?              ?        
1 1 1 -12 8  11 o 140.4683 10.41390  59.51226       8.748590  0.000000       0.000000  59.51226       8.748590  ?        ?        140.4683 10.41390 ?              ?        
1 1 1 -12 8  12 o 212.8086 25.12722  143.0463       31.98011  143.0463       31.98011  0.000000       0.000000  212.8086 25.12722 ?        ?        ?              ?        
1 1 1 -12 8  13 f 65.58485 24.62779  10.83063       13.08980  10.83063       13.08980  0.000000       0.000000  65.58485 24.62779 ?        ?        ?              ?        
1 1 1 -12 8  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 8  15 o 168.9047 10.58468  86.55332       10.69217  0.000000       0.000000  86.55332       10.69217  ?        ?        168.9047 10.58468 ?              ?        
1 1 1 -12 8  16 o 76.95879 9.249374  17.93202       4.257129  0.000000       0.000000  17.93202       4.257129  ?        ?        76.95879 9.249374 ?              ?        
1 1 1 -12 8  17 o 165.9044 10.19298  83.69543       10.11359  83.69543       10.11359  0.000000       0.000000  165.9044 10.19298 ?        ?        ?              ?        
1 1 1 -12 8  18 o 43.19922 12.67424  5.851758       3.487996  5.851758       3.487996  0.000000       0.000000  43.19922 12.67424 ?        ?        ?              ?        
1 1 1 -12 8  19 o 55.82641 7.175668  9.303926       2.127198  10.61159       4.033111  8.799951       2.503775  57.72754 12.07018 53.92528 7.763483 3.802254       14.35134 
1 1 1 -12 8  20 o 95.67589 10.84339  28.08054       6.204603  28.08054       6.204603  0.000000       0.000000  95.67589 10.84339 ?        ?        ?              ?        
1 1 1 -12 8  21 o 156.6812 10.68131  75.43427       10.00893  75.43427       10.00893  0.000000       0.000000  156.6812 10.68131 ?        ?        ?              ?        
1 1 1 -12 8  22 o 199.1980 11.61035  122.8825       13.83173  122.8825       13.83173  0.000000       0.000000  199.1980 11.61035 ?        ?        ?              ?        
1 1 1 -12 8  23 o 80.46571 11.65087  20.11566       5.606803  20.11566       5.606803  0.000000       0.000000  80.46571 11.65087 ?        ?        ?              ?        
1 1 1 -12 8  24 o 71.26018 13.45054  16.50008       5.522205  16.50008       5.522205  0.000000       0.000000  71.26018 13.45054 ?        ?        ?              ?        
1 1 1 -12 8  25 o 49.23169 15.68231  7.914270       5.201505  7.914270       5.201505  0.000000       0.000000  49.23169 15.68231 ?        ?        ?              ?        
1 1 1 -12 8  26 o 79.63284 12.88171  20.34582       6.134965  20.34582       6.134965  0.000000       0.000000  79.63284 12.88171 ?        ?        ?              ?        
1 1 1 -12 8  27 o 21.77164 10.56019  -6.514607      4.286336  -6.514607      4.286336  0.000000       0.000000  21.77164 10.56019 ?        ?        ?              ?        
1 1 1 -12 8  28 o 94.23675 12.22782  29.30515       6.891532  29.30515       6.891532  0.000000       0.000000  94.23675 12.22782 ?        ?        ?              ?        
1 1 1 -12 8  29 o 57.49484 15.66476  12.48309       5.532931  12.48309       5.532931  0.000000       0.000000  57.49484 15.66476 ?        ?        ?              ?        
1 1 1 -12 8  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 9  1  o 335.4947 16.35387  341.8786       32.81349  341.8786       32.81349  0.000000       0.000000  335.4947 16.35387 ?        ?        ?              ?        
1 1 1 -12 9  2  o 300.1335 15.40781  273.1725       27.65678  273.1725       27.65678  0.000000       0.000000  300.1335 15.40781 ?        ?        ?              ?        
1 1 1 -12 9  3  o 146.3706 11.18176  64.55206       9.788366  0.000000       0.000000  64.55206       9.788366  ?        ?        146.3706 11.18176 ?              ?        
1 1 1 -12 9  4  o 374.9282 12.48786  428.6962       27.98356  424.5478       40.18342  432.6025       38.99288  373.0220 18.01217 376.8344 17.30168 -3.812439      24.97572 
1 1 1 -12 9  5  o 376.0475 12.36881  430.6278       27.77458  465.5031       40.09538  398.4545       38.51090  390.8022 17.15501 361.2928 17.82289 29.50940       24.73762 
1 1 1 -12 9  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 9  7  o 78.85798 11.47240  18.77464       5.410612  0.000000       0.000000  18.77464       5.410612  ?        ?        78.85798 11.47240 ?              ?        
1 1 1 -12 9  8  o 324.1346 21.55987  325.6778       41.79438  325.6778       41.79438  0.000000       0.000000  324.1346 21.55987 ?        ?        ?              ?        
1 1 1 -12 9  9  o 222.2404 12.37774  149.6319       16.45169  0.000000       0.000000  149.6319       16.45169  ?        ?        222.2404 12.37774 ?              ?        
1 1 1 -12 9  10 o 214.3107 12.07450  139.2282       15.47602  0.000000       0.000000  139.2282       15.47602  ?        ?        214.3107 12.07450 ?              ?        
1 1 1 -12 9  11 o 183.7851 9.792420  102.3594       10.11102  104.9684       17.71016  101.0978       12.31537  184.9042 16.01509 182.6659 11.27311 2.238312       19.58484 
1 1 1 -12 9  12 o 199.6100 9.796988  116.5614       11.02806  137.6263       19.74880  107.0164       13.29385  211.5643 15.60817 187.6558 11.84521 23.90855       19.59398 
1 1 1 -12 9  13 o 255.7734 20.09273  205.8273       30.73553  205.8273       30.73553  0.000000       0.000000  255.7734 20.09273 ?        ?        ?              ?        
1 1 1 -12 9  14 o 111.3008 21.77976  40.67259       13.97852  40.67259       13.97852  0.000000       0.000000  111.3008 21.77976 ?        ?        ?              ?        
1 1 1 -12 9  15 o 369.7995 12.59924  431.3507       27.65731  486.8817       38.99347  375.1314       39.23433  395.1199 16.50124 344.4792 19.04395 50.64072       25.19847 
1 1 1 -12 9  16 o 57.45670 11.21438  10.41400       3.715247  10.41400       3.715247  0.000000       0.000000  57.45670 11.21438 ?        ?        ?              ?        
1 1 1 -12 9  17 o 137.5669 9.901300  57.64210       8.146151  57.64210       8.146151  0.000000       0.000000  137.5669 9.901300 ?        ?        ?              ?        
1 1 1 -12 9  18 o 164.1640 10.44273  82.41513       10.25270  82.41513       10.25270  0.000000       0.000000  164.1640 10.44273 ?        ?        ?              ?        
1 1 1 -12 9  19 o 334.9330 16.01301  355.0461       32.07579  355.0461       32.07579  0.000000       0.000000  334.9330 16.01301 ?        ?        ?              ?        
1 1 1 -12 9  20 o 184.9708 10.98721  105.3831       12.15450  105.3831       12.15450  0.000000       0.000000  184.9708 10.98721 ?        ?        ?              ?        
1 1 1 -12 9  21 o 114.6618 10.75092  40.54058       7.372431  40.54058       7.372431  0.000000       0.000000  114.6618 10.75092 ?        ?        ?              ?        
1 1 1 -12 9  22 o 68.47079 14.43026  15.35116       5.722820  15.35116       5.722820  0.000000       0.000000  68.47079 14.43026 ?        ?        ?              ?        
1 1 1 -12 9  23 o 83.39545 12.20298  21.80050       6.086315  21.80050       6.086315  0.000000       0.000000  83.39545 12.20298 ?        ?        ?              ?        
1 1 1 -12 9  24 o 108.5512 11.13624  36.86354       7.229690  36.86354       7.229690  0.000000       0.000000  108.5512 11.13624 ?        ?        ?              ?        
1 1 1 -12 9  25 o 169.9409 11.64102  91.55037       11.83137  91.55037       11.83137  0.000000       0.000000  169.9409 11.64102 ?        ?        ?              ?        
1 1 1 -12 9  26 o 28.54600 12.98796  -2.041847      4.862003  -2.041847      4.862003  0.000000       0.000000  28.54600 12.98796 ?        ?        ?              ?        
1 1 1 -12 9  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 9  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 9  29 o 65.08380 14.53215  15.93549       5.513464  15.93549       5.513464  0.000000       0.000000  65.08380 14.53215 ?        ?        ?              ?        
1 1 1 -12 10 1  o 90.42391 9.991071  25.67043       5.139276  22.50730       7.858413  28.03430       6.793415  84.55395 16.12870 96.29388 11.79623 -11.73993      19.98214 
1 1 1 -12 10 2  o 331.6200 11.68722  338.0775       23.02166  299.8145       33.01949  374.2717       32.11446  312.7491 17.65339 350.4910 15.32066 -37.74194      23.37444 
1 1 1 -12 10 3  o 202.4067 12.90508  124.1860       15.62183  124.1860       15.62183  0.000000       0.000000  202.4067 12.90508 ?        ?        ?              ?        
1 1 1 -12 10 4  o 149.9251 8.382965  66.77084       7.447411  79.00402       11.46852  57.85060       9.793231  161.5802 11.86787 138.2701 11.84272 23.31009       16.76593 
1 1 1 -12 10 5  o 153.3365 11.01264  71.06113       10.09911  0.000000       0.000000  71.06113       10.09911  ?        ?        153.3365 11.01264 ?              ?        
1 1 1 -12 10 6  o 61.32114 11.20083  9.946860       3.995281  18.50311       7.368652  6.384108       4.754873  76.27761 16.62234 46.36467 15.01773 29.91294       22.40166 
1 1 1 -12 10 7  f 81.56173 12.59428  20.20568       6.143362  0.000000       0.000000  20.20568       6.143362  ?        ?        81.56173 12.59428 ?              ?        
1 1 1 -12 10 8  o 85.32875 11.64258  24.02964       4.943940  20.43126       10.01143  25.19018       5.685573  79.40096 20.82484 91.25653 10.41751 -11.85557      23.28515 
1 1 1 -12 10 9  o 54.73540 10.55616  6.729091       3.097851  15.89583       6.964747  4.468284       3.458832  70.42080 16.77627 39.05001 12.81745 31.37079       21.11232 
1 1 1 -12 10 10 o 189.4445 9.474504  106.5768       10.19372  119.7839       17.82460  100.1580       12.42636  197.3533 15.10181 181.5357 11.44553 15.81764       18.94901 
1 1 1 -12 10 11 o 62.96368 10.00173  12.01598       3.766270  0.000000       0.000000  12.01598       3.766270  ?        ?        62.96368 10.00173 ?              ?        
1 1 1 -12 10 12 o 281.3430 12.15209  245.6691       19.28524  251.0653       33.40549  242.9716       23.61862  281.7023 19.82810 280.9836 14.05488 0.7187195      24.30418 
1 1 1 -12 10 13 o 150.6008 8.892708  64.61814       7.364995  82.38828       14.02507  57.85196       8.654299  163.3183 14.35898 137.8834 10.49479 25.43492       17.78542 
1 1 1 -12 10 14 o 96.48459 6.733247  28.11087       3.872404  30.30908       5.771614  26.31118       5.222306  99.87305 9.662792 93.09612 9.379601 6.776932       13.46649 
1 1 1 -12 10 15 o 110.7377 9.862126  37.33892       6.531493  37.33892       6.531493  0.000000       0.000000  110.7377 9.862126 ?        ?        ?              ?        
1 1 1 -12 10 16 o 76.12189 10.63822  17.72716       4.843115  17.72716       4.843115  0.000000       0.000000  76.12189 10.63822 ?        ?        ?              ?        
1 1 1 -12 10 17 o 48.59125 7.749949  7.447433       2.099059  7.650707       3.655485  7.347435       2.563893  48.82883 12.47269 48.35367 9.202113 0.4751587      15.49990 
1 1 1 -12 10 18 o 143.7768 6.923645  62.14922       5.898358  74.89001       9.001119  52.56098       7.808506  156.5268 9.615269 131.0268 9.964640 25.50003       13.84729 
1 1 1 -12 10 19 o 74.55988 10.69433  17.11729       4.768758  17.11729       4.768758  0.000000       0.000000  74.55988 10.69433 ?        ?        ?              ?        
1 1 1 -12 10 20 o 156.3789 10.58610  75.41510       9.900581  75.41510       9.900581  0.000000       0.000000  156.3789 10.58610 ?        ?        ?              ?        
1 1 1 -12 10 21 o 73.43897 10.77007  16.69363       4.730331  16.69363       4.730331  0.000000       0.000000  73.43897 10.77007 ?        ?        ?              ?        
1 1 1 -12 10 22 o 66.01015 14.42967  14.40658       5.537628  14.40658       5.537628  0.000000       0.000000  66.01015 14.42967 ?        ?        ?              ?        
1 1 1 -12 10 23 o 125.8487 11.06261  49.61406       8.326317  49.61406       8.326317  0.000000       0.000000  125.8487 11.06261 ?        ?        ?              ?        
1 1 1 -12 10 24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 10 25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 10 26 o 30.80066 12.19884  2.147167       3.338292  2.147167       3.338292  0.000000       0.000000  30.80066 12.19884 ?        ?        ?              ?        
1 1 1 -12 10 27 o 27.93432 12.64653  -1.104712      4.539304  -1.104712      4.539304  0.000000       0.000000  27.93432 12.64653 ?        ?        ?              ?        
1 1 1 -12 10 28 o 92.95625 12.83828  30.51342       7.137264  30.51342       7.137264  0.000000       0.000000  92.95625 12.83828 ?        ?        ?              ?        
1 1 1 -12 11 1  o 206.5474 9.302673  131.2545       11.37119  113.2160       16.41192  147.9091       15.76986  192.4275 14.26087 220.6673 11.94933 -28.23978      18.60535 
1 1 1 -12 11 2  o 109.1075 10.60582  40.77884       5.996014  21.29910       8.943669  56.68225       8.081078  81.27953 18.77674 136.9355 9.867496 -55.65595      21.21164 
1 1 1 -12 11 3  o 125.6245 9.088169  48.27140       6.742619  46.77491       10.29078  49.39711       8.925338  123.7132 13.90868 127.5359 11.70162 -3.822693      18.17634 
1 1 1 -12 11 4  o 180.8469 8.526795  98.89552       9.185616  105.7500       13.75806  93.38266       12.33843  186.3962 12.34167 175.2975 11.76895 11.09866       17.05359 
1 1 1 -12 11 5  o 68.97268 16.08651  15.23271       6.513845  15.23271       6.513845  0.000000       0.000000  68.97268 16.08651 ?        ?        ?              ?        
1 1 1 -12 11 6  o 87.96954 13.76077  23.69884       7.239715  23.69884       7.239715  0.000000       0.000000  87.96954 13.76077 ?        ?        ?              ?        
1 1 1 -12 11 7  o 208.8162 11.96401  132.8869       14.94126  0.000000       0.000000  132.8869       14.94126  ?        ?        208.8162 11.96401 ?              ?        
1 1 1 -12 11 8  o 151.4409 10.58555  69.66717       9.587447  0.000000       0.000000  69.66717       9.587447  ?        ?        151.4409 10.58555 ?              ?        
1 1 1 -12 11 9  o 120.8020 8.601190  42.82855       5.946847  50.73914       10.31620  38.89156       7.277750  128.5379 13.41968 113.0662 10.76262 15.47170       17.20238 
1 1 1 -12 11 10 o 36.25674 11.54949  3.947875       2.821196  0.000000       0.000000  3.947875       2.821196  ?        ?        36.25674 11.54949 ?              ?        
1 1 1 -12 11 11 o 95.88583 8.901922  27.61755       4.660972  29.75814       8.691225  26.75338       5.522235  97.95026 14.83642 93.82141 9.841621 4.128845       17.80384 
1 1 1 -12 11 12 o 185.8469 9.260460  102.4640       9.751367  119.1391       17.23629  94.61441       11.82587  195.8118 14.71833 175.8820 11.24256 19.92979       18.52092 
1 1 1 -12 11 13 f 173.7324 6.575202  91.52605       6.660216  90.69672       8.504927  92.84106       10.70956  173.0299 8.218699 174.4349 10.26577 -1.405029      13.15040 
1 1 1 -12 11 14 o 184.0329 10.86304  103.7545       11.95621  103.7545       11.95621  0.000000       0.000000  184.0329 10.86304 ?        ?        ?              ?        
1 1 1 -12 11 15 o 63.16131 12.23152  12.70868       4.453451  12.70868       4.453451  0.000000       0.000000  63.16131 12.23152 ?        ?        ?              ?        
1 1 1 -12 11 16 o 105.0390 10.06673  33.79239       6.323904  33.79239       6.323904  0.000000       0.000000  105.0390 10.06673 ?        ?        ?              ?        
1 1 1 -12 11 17 o 136.8543 6.626354  57.02573       5.390522  66.35353       7.883656  48.83566       7.387235  147.4565 8.939590 126.2521 9.783559 21.20432       13.25271 
1 1 1 -12 11 18 o 26.21764 11.64125  -1.080477      3.647544  -1.080477      3.647544  0.000000       0.000000  26.21764 11.64125 ?        ?        ?              ?        
1 1 1 -12 11 19 o 36.89352 13.43091  3.650117       3.840832  3.650117       3.840832  0.000000       0.000000  36.89352 13.43091 ?        ?        ?              ?        
1 1 1 -12 11 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 11 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 11 22 o 33.67389 13.98563  1.476818       4.636498  1.476818       4.636498  0.000000       0.000000  33.67389 13.98563 ?        ?        ?              ?        
1 1 1 -12 11 23 o 43.45003 14.50523  6.118098       4.422987  6.118098       4.422987  0.000000       0.000000  43.45003 14.50523 ?        ?        ?              ?        
1 1 1 -12 11 24 o 60.05667 12.56641  12.16297       4.368598  12.16297       4.368598  0.000000       0.000000  60.05667 12.56641 ?        ?        ?              ?        
1 1 1 -12 11 25 o 39.80053 14.97253  4.921912       4.842319  4.921912       4.842319  0.000000       0.000000  39.80053 14.97253 ?        ?        ?              ?        
1 1 1 -12 11 26 o 45.92601 16.00409  7.886944       5.396284  7.886944       5.396284  0.000000       0.000000  45.92601 16.00409 ?        ?        ?              ?        
1 1 1 -12 11 27 o 41.60335 15.29833  6.443011       5.001063  6.443011       5.001063  0.000000       0.000000  41.60335 15.29833 ?        ?        ?              ?        
1 1 1 -12 12 1  o 188.0027 8.788763  107.9368       9.867716  111.4378       14.42411  104.8569       13.52897  190.7908 12.64111 185.2146 12.21359 5.576218       17.57753 
1 1 1 -12 12 2  o 226.0155 12.90882  156.5682       17.44903  0.000000       0.000000  156.5682       17.44903  ?        ?        226.0155 12.90882 ?              ?        
1 1 1 -12 12 3  o 114.5081 8.365808  39.58296       5.690717  44.10831       8.684837  36.17816       7.533238  120.1248 12.08879 108.8915 11.56755 11.23326       16.73162 
1 1 1 -12 12 4  o 82.77539 9.879171  21.78451       4.660591  19.42671       7.158275  23.51941       6.140346  77.79139 15.92240 87.75938 11.69911 -9.967995      19.75834 
1 1 1 -12 12 5  o 70.08937 10.16365  15.79292       4.099267  13.80622       6.454188  17.13622       5.307160  65.31072 16.51397 74.86802 11.85276 -9.557297      20.32730 
1 1 1 -12 12 6  o 88.79465 8.686237  23.77201       4.555091  26.59987       7.155653  21.84537       5.906367  93.06019 12.85698 84.52912 11.68336 8.531067       17.37247 
1 1 1 -12 12 7  o 74.95665 15.09542  18.01641       6.533040  18.01641       6.533040  0.000000       0.000000  74.95665 15.09542 ?        ?        ?              ?        
1 1 1 -12 12 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 12 9  o 116.8184 10.54795  41.65224       7.369287  0.000000       0.000000  41.65224       7.369287  ?        ?        116.8184 10.54795 ?              ?        
1 1 1 -12 12 10 o 90.28246 10.64017  24.91402       5.745110  0.000000       0.000000  24.91402       5.745110  ?        ?        90.28246 10.64017 ?              ?        
1 1 1 -12 12 11 o 75.40711 10.63137  19.29095       3.982220  15.79745       8.154763  20.38491       4.563319  68.98105 19.10933 81.83318 9.324061 -12.85213      21.26275 
1 1 1 -12 12 12 o 25.86081 7.597531  0.4156605      1.932911  1.310042       2.944006  -0.2619953     2.562607  28.51334 11.40316 23.20827 10.04280 5.305069       15.19506 
1 1 1 -12 12 13 o 74.31259 6.820286  17.11705       2.971410  20.63995       4.164580  13.46389       4.240876  82.39983 8.450815 66.22536 10.70742 16.17447       13.64057 
1 1 1 -12 12 14 o 145.6664 6.220592  65.05776       5.289036  66.60374       6.827442  62.73764       8.363938  148.1615 7.705066 143.1714 9.768062 4.990143       12.44118 
1 1 1 -12 12 15 o 128.0831 6.870747  49.80013       5.237803  56.65776       7.834051  44.25657       7.043586  136.0099 9.630956 120.1562 9.801701 15.85378       13.74149 
1 1 1 -12 12 16 f 60.15077 6.641816  10.97855       2.344786  11.62364       3.732976  10.55817       3.013436  61.47548 10.15329 58.82605 8.565368 2.649429       13.28363 
1 1 1 -12 12 17 o 105.4184 8.635891  33.96082       5.444649  0.000000       0.000000  33.96082       5.444649  ?        ?        105.4184 8.635891 ?              ?        
1 1 1 -12 12 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 12 19 o 29.76958 13.16925  -0.9608504     4.625844  -0.9608504     4.625844  0.000000       0.000000  29.76958 13.16925 ?        ?        ?              ?        
1 1 1 -12 12 20 o 58.13654 14.03131  11.29663       4.822849  11.29663       4.822849  0.000000       0.000000  58.13654 14.03131 ?        ?        ?              ?        
1 1 1 -12 12 21 o 71.94752 7.921206  15.93454       3.408422  15.93454       3.408422  0.000000       0.000000  71.94752 7.921206 ?        ?        ?              ?        
1 1 1 -12 12 22 o 67.42345 14.58154  15.64470       5.708683  15.64470       5.708683  0.000000       0.000000  67.42345 14.58154 ?        ?        ?              ?        
1 1 1 -12 12 23 o 66.69421 14.58608  15.64518       5.655976  15.64518       5.655976  0.000000       0.000000  66.69421 14.58608 ?        ?        ?              ?        
1 1 1 -12 12 24 o 83.08109 12.66159  23.42418       6.291249  23.42418       6.291249  0.000000       0.000000  83.08109 12.66159 ?        ?        ?              ?        
1 1 1 -12 12 25 o 33.73742 14.23099  2.298952       4.914545  2.298952       4.914545  0.000000       0.000000  33.73742 14.23099 ?        ?        ?              ?        
1 1 1 -12 13 1  o 150.8207 8.520494  70.37554       7.611641  65.39286       11.31677  74.49181       10.28589  145.5827 12.99770 156.0587 11.02067 -10.47601      17.04099 
1 1 1 -12 13 2  o 89.75063 10.62176  27.49538       5.195926  16.78771       7.881313  35.72726       6.910351  71.35851 18.36104 108.1428 10.68455 -36.78425      21.24352 
1 1 1 -12 13 3  o 51.87556 11.16800  8.912411       4.059074  2.656445       7.107434  11.94047       4.944792  42.81776 17.50043 60.93336 13.87918 -18.11559      22.33600 
1 1 1 -12 13 4  o 67.69720 10.48925  14.90384       4.071738  14.08116       6.397798  15.46390       5.278813  65.68933 16.34972 69.70506 13.14473 -4.015732      20.97849 
1 1 1 -12 13 5  o 139.5223 8.426266  60.39179       6.921974  56.33057       10.54251  63.46923       9.177190  134.9759 13.05994 144.0686 10.65109 -9.092667      16.85253 
1 1 1 -12 13 6  o 72.36442 10.46812  17.72599       4.452585  9.558365       6.565111  24.68307       6.059096  55.03937 17.62752 89.68946 11.29588 -34.65009      20.93625 
1 1 1 -12 13 7  o 74.65131 13.36550  17.75633       5.748055  0.000000       0.000000  17.75633       5.748055  ?        ?        74.65131 13.36550 ?              ?        
1 1 1 -12 13 8  o 62.47381 9.478804  11.16556       3.511996  19.39250       5.842969  6.512198       4.394382  79.22057 12.33245 45.72705 14.39797 33.49353       18.95761 
1 1 1 -12 13 9  o 97.55630 14.37016  29.79969       8.384229  29.79969       8.384229  0.000000       0.000000  97.55630 14.37016 ?        ?        ?              ?        
1 1 1 -12 13 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 13 11 o 66.87685 7.439250  13.43781       2.936051  15.68108       4.635999  11.93550       3.793869  71.37445 10.86061 62.37926 10.16941 8.995190       14.87850 
1 1 1 -12 13 12 o 107.0104 10.36851  35.20246       6.635729  35.20246       6.635729  0.000000       0.000000  107.0104 10.36851 ?        ?        ?              ?        
1 1 1 -12 13 13 o 83.49115 16.94886  23.13208       8.174001  23.13208       8.174001  0.000000       0.000000  83.49115 16.94886 ?        ?        ?              ?        
1 1 1 -12 13 14 o 65.13199 9.285636  12.99893       3.617031  0.000000       0.000000  12.99893       3.617031  ?        ?        65.13199 9.285636 ?              ?        
1 1 1 -12 13 15 o 113.2109 7.221993  38.38240       4.788925  45.34608       7.790667  34.15304       6.071455  121.0290 10.76314 105.3928 9.632421 15.63616       14.44399 
1 1 1 -12 13 16 o 126.5745 7.249035  48.89046       5.420771  53.81115       8.487317  45.50022       7.044870  131.6576 10.77899 121.4914 9.695743 10.16620       14.49807 
1 1 1 -12 13 17 o 36.89042 14.91823  2.445618       5.100049  2.445618       5.100049  0.000000       0.000000  36.89042 14.91823 ?        ?        ?              ?        
1 1 1 -12 13 18 o 39.97973 14.45781  4.600185       4.439911  4.600185       4.439911  0.000000       0.000000  39.97973 14.45781 ?        ?        ?              ?        
1 1 1 -12 13 19 o 55.89889 14.60307  10.63845       4.935583  10.63845       4.935583  0.000000       0.000000  55.89889 14.60307 ?        ?        ?              ?        
1 1 1 -12 13 20 o 44.32640 15.91375  6.231919       5.367635  6.231919       5.367635  0.000000       0.000000  44.32640 15.91375 ?        ?        ?              ?        
1 1 1 -12 13 21 o 98.00548 12.26977  31.54751       7.191728  31.54751       7.191728  0.000000       0.000000  98.00548 12.26977 ?        ?        ?              ?        
1 1 1 -12 13 22 o 51.92371 8.142309  8.487289       2.528480  8.487289       2.528480  0.000000       0.000000  51.92371 8.142309 ?        ?        ?              ?        
1 1 1 -12 13 23 o 29.01505 13.03528  -0.5698954     4.716304  -0.5698954     4.716304  0.000000       0.000000  29.01505 13.03528 ?        ?        ?              ?        
1 1 1 -12 13 24 o 31.63660 13.82228  1.174006       4.952439  1.174006       4.952439  0.000000       0.000000  31.63660 13.82228 ?        ?        ?              ?        
1 1 1 -12 14 1  o 101.2577 12.77927  31.82957       7.738923  0.000000       0.000000  31.82957       7.738923  ?        ?        101.2577 12.77927 ?              ?        
1 1 1 -12 14 2  o 122.0173 11.21155  45.83385       8.181508  0.000000       0.000000  45.83385       8.181508  ?        ?        122.0173 11.21155 ?              ?        
1 1 1 -12 14 3  o 139.8759 8.643856  61.42194       7.102842  54.69124       10.70748  66.71116       9.491891  132.4010 13.52227 147.3509 10.77094 -14.94995      17.28771 
1 1 1 -12 14 4  o 60.48531 10.33080  12.60215       4.052826  5.032041       6.355843  17.78927       5.261202  45.05618 17.10604 75.91444 11.58815 -30.85827      20.66160 
1 1 1 -12 14 5  o 37.09600 14.10488  3.223819       4.325358  0.000000       0.000000  3.223819       4.325358  ?        ?        37.09600 14.10488 ?              ?        
1 1 1 -12 14 6  o 126.2652 8.463077  49.66277       6.319489  47.22295       9.528936  51.57837       8.443417  123.1110 12.94200 129.4195 10.90868 -6.308517      16.92615 
1 1 1 -12 14 7  o 92.28369 11.83751  26.38304       6.533286  0.000000       0.000000  26.38304       6.533286  ?        ?        92.28369 11.83751 ?              ?        
1 1 1 -12 14 8  o 66.86168 9.598635  12.92043       3.525388  19.96791       6.383708  9.827971       4.228707  78.66202 14.08675 55.06135 13.04219 23.60067       19.19727 
1 1 1 -12 14 9  o 34.99661 10.08512  1.238026       2.895538  4.132985       5.973619  0.3489512      3.310439  42.42973 16.46127 27.56350 11.65613 14.86623       20.17024 
1 1 1 -12 14 10 o 73.72449 8.864669  14.99408       3.596748  27.42820       6.416684  9.297514       4.343197  94.06145 11.40651 53.38754 13.57280 40.67391       17.72934 
1 1 1 -12 14 11 o 94.28018 9.152128  27.23242       5.160465  27.23242       5.160465  0.000000       0.000000  94.28018 9.152128 ?        ?        ?              ?        
1 1 1 -12 14 12 o 34.08617 12.03824  3.249385       3.059593  3.249385       3.059593  0.000000       0.000000  34.08617 12.03824 ?        ?        ?              ?        
1 1 1 -12 14 13 o 50.92753 9.230030  8.526383       2.756534  8.104248       4.600582  8.762813       3.442993  49.74538 14.54486 52.10967 11.36753 -2.364292      18.46006 
1 1 1 -12 14 14 o 111.5817 6.565590  38.50425       4.364121  41.15276       6.068881  35.66814       6.280139  115.7489 8.766887 107.4145 9.775971 8.334373       13.13118 
1 1 1 -12 14 15 o 89.86607 7.814316  23.87595       4.077153  32.12016       6.821308  19.29358       5.085548  101.1746 11.27327 78.55750 10.82440 22.61713       15.62863 
1 1 1 -12 14 16 o 63.23927 15.59960  13.68273       5.863292  13.68273       5.863292  0.000000       0.000000  63.23927 15.59960 ?        ?        ?              ?        
1 1 1 -12 14 17 o 30.85044 13.13284  0.6627017      4.249398  0.6627017      4.249398  0.000000       0.000000  30.85044 13.13284 ?        ?        ?              ?        
1 1 1 -12 14 18 o 86.72374 12.83720  24.59927       6.658167  24.59927       6.658167  0.000000       0.000000  86.72374 12.83720 ?        ?        ?              ?        
1 1 1 -12 14 19 o 42.60378 15.39301  5.889020       5.031247  5.889020       5.031247  0.000000       0.000000  42.60378 15.39301 ?        ?        ?              ?        
1 1 1 -12 14 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 14 21 o 47.40274 15.70979  8.490937       5.191373  8.490937       5.191373  0.000000       0.000000  47.40274 15.70979 ?        ?        ?              ?        
1 1 1 -12 14 22 o 71.10574 15.07042  19.25837       6.209742  19.25837       6.209742  0.000000       0.000000  71.10574 15.07042 ?        ?        ?              ?        
1 1 1 -12 15 1  o 174.1582 9.502969  98.42424       9.526475  74.61132       14.16155  118.1073       12.87509  152.8857 15.48808 195.4307 11.01568 -42.54500      19.00594 
1 1 1 -12 15 2  o 115.6696 13.24155  41.98936       9.160186  41.98936       9.160186  0.000000       0.000000  115.6696 13.24155 ?        ?        ?              ?        
1 1 1 -12 15 3  o 70.36662 13.76115  16.06273       5.583700  0.000000       0.000000  16.06273       5.583700  ?        ?        70.36662 13.76115 ?              ?        
1 1 1 -12 15 4  o 60.92752 14.56502  12.20805       5.235259  0.000000       0.000000  12.20805       5.235259  ?        ?        60.92752 14.56502 ?              ?        
1 1 1 -12 15 5  f 172.1734 8.873644  93.64930       9.016216  85.09237       13.46802  100.5988       12.13727  164.2399 13.71131 180.1070 11.26793 -15.86719      17.74729 
1 1 1 -12 15 6  o 120.6064 10.27321  44.86789       7.410080  0.000000       0.000000  44.86789       7.410080  ?        ?        120.6064 10.27321 ?              ?        
1 1 1 -12 15 7  o 27.54393 8.355203  -0.5564990E-02 2.369771  0.7029024      3.974855  -0.3962519     2.951725  30.54369 12.83648 24.54417 10.69871 5.999514       16.71041 
1 1 1 -12 15 8  o 46.68673 9.388430  7.221696       2.778568  5.491103       4.378582  8.388433       3.595196  42.52467 14.43106 50.84880 12.01311 -8.324127      18.77686 
1 1 1 -12 15 9  o 95.80470 6.730498  28.32668       3.848155  29.90109       5.386845  26.68597       5.499118  98.63998 9.131355 92.96943 9.890235 5.670547       13.46100 
1 1 1 -12 15 10 o 105.3028 6.629269  34.23184       4.163376  35.00084       5.721840  33.36661       6.069320  106.6956 8.966912 103.9100 9.766438 2.785561       13.25854 
1 1 1 -12 15 11 o 36.79014 14.88927  2.439296       5.084543  2.439296       5.084543  0.000000       0.000000  36.79014 14.88927 ?        ?        ?              ?        
1 1 1 -12 15 12 o 36.99081 9.262116  3.970959       2.740097  -0.5416247     5.107398  5.794739       3.246933  31.76635 13.95371 42.21526 12.18365 -10.44891      18.52423 
1 1 1 -12 15 13 o 99.32973 11.92253  31.35927       7.082623  31.35927       7.082623  0.000000       0.000000  99.32973 11.92253 ?        ?        ?              ?        
1 1 1 -12 15 14 o 44.62435 16.12350  6.157218       5.520161  6.157218       5.520161  0.000000       0.000000  44.62435 16.12350 ?        ?        ?              ?        
1 1 1 -12 15 15 o 50.73161 16.22384  8.930705       5.562749  8.930705       5.562749  0.000000       0.000000  50.73161 16.22384 ?        ?        ?              ?        
1 1 1 -12 15 16 o 46.65403 15.89832  7.453983       5.314435  7.453983       5.314435  0.000000       0.000000  46.65403 15.89832 ?        ?        ?              ?        
1 1 1 -12 15 17 o 52.61801 14.50673  9.892017       4.712378  9.892017       4.712378  0.000000       0.000000  52.61801 14.50673 ?        ?        ?              ?        
1 1 1 -12 15 18 o 29.69930 12.64044  1.037140       3.935369  1.037140       3.935369  0.000000       0.000000  29.69930 12.64044 ?        ?        ?              ?        
1 1 1 -12 15 19 o 32.62471 13.93432  1.700592       4.812761  1.700592       4.812761  0.000000       0.000000  32.62471 13.93432 ?        ?        ?              ?        
1 1 1 -12 15 20 o 39.08654 14.01600  5.471992       4.162602  5.471992       4.162602  0.000000       0.000000  39.08654 14.01600 ?        ?        ?              ?        
1 1 1 -12 16 1  o 43.28790 10.76468  4.508873       4.191156  -4.816319      6.949138  9.840223       5.254370  32.30146 14.99621 54.27433 15.44757 -21.97287      21.52937 
1 1 1 -12 16 2  o 65.86990 11.16329  13.82014       4.062640  16.92949       7.462331  12.51033       4.843320  70.09908 17.77456 61.64072 13.51079 8.458351       22.32658 
1 1 1 -12 16 3  o 88.76094 9.499670  24.42871       4.794446  27.32655       8.331728  22.99406       5.862321  91.84109 15.16882 85.68079 11.44036 6.160294       18.99934 
1 1 1 -12 16 4  o 64.53404 18.15903  14.43293       7.303908  14.43293       7.303908  0.000000       0.000000  64.53404 18.15903 ?        ?        ?              ?        
1 1 1 -12 16 5  o 91.49221 9.193155  25.83568       5.030313  25.83568       5.030313  0.000000       0.000000  91.49221 9.193155 ?        ?        ?              ?        
1 1 1 -12 16 6  o 95.86334 7.909500  29.19265       4.449677  26.49207       6.771361  31.24513       5.903186  91.40211 12.38721 100.3246 9.838592 -8.922447      15.81900 
1 1 1 -12 16 7  o 76.74409 8.031396  19.02454       3.531727  21.52368       4.825751  16.14219       5.182547  83.24558 9.692982 70.24261 12.80857 13.00297       16.06279 
1 1 1 -12 16 8  o 27.01734 12.36429  -2.457806      4.489165  -2.457806      4.489165  0.000000       0.000000  27.01734 12.36429 ?        ?        ?              ?        
1 1 1 -12 16 9  o 90.42207 7.195953  25.05886       3.846974  20.95396       5.047991  30.74541       5.941432  81.71967 10.32870 99.12447 10.02222 -17.40480      14.39191 
1 1 1 -12 16 10 o 33.82733 9.374502  2.598899       2.554400  2.553023       4.858643  2.616423       3.002904  35.98819 14.55825 31.66648 11.81451 4.321707       18.74900 
1 1 1 -12 16 11 o 47.58379 14.33734  7.695429       4.417008  7.695429       4.417008  0.000000       0.000000  47.58379 14.33734 ?        ?        ?              ?        
1 1 1 -12 16 12 o 113.4197 11.68184  41.59533       7.924030  41.59533       7.924030  0.000000       0.000000  113.4197 11.68184 ?        ?        ?              ?        
1 1 1 -12 16 13 o 40.08411 9.515828  5.132141       2.712696  6.690583       4.050354  3.864473       3.653004  44.19881 13.80767 35.96941 13.09780 8.229401       19.03166 
1 1 1 -12 16 14 o 103.6558 8.909138  34.04791       5.523007  34.04791       5.523007  0.000000       0.000000  103.6558 8.909138 ?        ?        ?              ?        
1 1 1 -12 16 15 o 26.61594 12.45827  -3.312683      4.957096  -3.312683      4.957096  0.000000       0.000000  26.61594 12.45827 ?        ?        ?              ?        
1 1 1 -12 16 16 o 127.8438 11.90650  55.55696       9.103536  55.55696       9.103536  0.000000       0.000000  127.8438 11.90650 ?        ?        ?              ?        
1 1 1 -12 16 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 17 1  o 71.34009 11.09763  19.94789       4.579348  10.39882       8.060206  24.49934       5.564686  54.68355 19.51475 87.99662 10.57373 -33.31307      22.19525 
1 1 1 -12 17 2  o 51.64334 11.53810  7.137335       3.819974  15.37424       7.261607  3.985824       4.491693  65.13971 18.02798 38.14698 14.40495 26.99273       23.07619 
1 1 1 -12 17 3  o 59.78106 8.371932  11.86560       2.869889  12.68250       3.725957  10.67403       4.500012  63.51604 9.808624 56.04608 13.57011 7.469963       16.74386 
1 1 1 -12 17 4  o 80.59558 10.29632  21.11067       4.452870  24.18184       8.232906  19.84077       5.294034  82.41435 17.25663 78.77682 11.23678 3.637535       20.59263 
1 1 1 -12 17 5  o 32.89654 9.011811  2.159975       2.584956  4.414317       3.942597  0.4602021      3.423481  38.16390 13.64530 27.62918 11.77526 10.53472       18.02362 
1 1 1 -12 17 6  o 68.56843 8.537972  15.29795       3.414042  13.53527       4.580664  17.50076       5.120721  63.53409 12.50048 73.60277 11.63297 -10.06868      17.07594 
1 1 1 -12 17 7  o 49.74380 13.44854  8.523491       4.096721  8.523491       4.096721  0.000000       0.000000  49.74380 13.44854 ?        ?        ?              ?        
1 1 1 -12 17 8  o 41.24116 9.747511  5.687789       3.082388  1.578859       5.107549  8.041555       3.865715  34.18307 14.46813 48.29926 13.06633 -14.11619      19.49502 
1 1 1 -12 17 9  o 59.50572 9.818890  13.01439       3.550783  8.551791       5.589450  16.03387       4.597708  48.76154 16.30601 70.24990 10.94333 -21.48836      19.63778 
1 1 1 -12 17 10 o 39.32097 9.278900  4.976568       2.679370  7.300006       3.840323  2.772856       3.740069  45.60337 13.27598 33.03857 12.96689 12.56479       18.55780 
1 1 1 -12 17 11 o 55.58420 8.889347  10.55324       3.198791  4.385705       4.355741  17.77363       4.712883  37.60603 14.18900 73.56237 10.71235 -35.95634      17.77869 
1 1 1 -12 17 12 o 39.63269 15.35471  5.041260       5.191918  5.041260       5.191918  0.000000       0.000000  39.63269 15.35471 ?        ?        ?              ?        
1 1 1 -12 17 13 o 50.63662 16.31714  10.15320       5.618779  10.15320       5.618779  0.000000       0.000000  50.63662 16.31714 ?        ?        ?              ?        
1 1 1 -12 17 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -12 18 1  o 67.04893 8.744696  15.30461       3.430251  13.91048       4.735793  16.84331       4.975277  63.04727 12.99187 71.05061 11.70855 -8.003334      17.48939 
1 1 1 -12 18 2  o 95.21558 7.289543  28.88591       4.084775  22.82645       5.383323  37.10929       6.271311  83.32240 10.80295 107.1088 9.790099 -23.78636      14.57909 
1 1 1 -12 18 3  o 73.32994 8.018121  17.88041       3.514223  18.07926       4.907019  17.67103       5.035183  73.90084 11.10253 72.75905 11.57129 1.141792       16.03624 
1 1 1 -12 18 4  o 36.77158 8.935959  3.305235       2.704986  8.178494       4.086576  -0.4949156     3.608696  47.62318 13.64649 25.91998 11.54031 21.70319       17.87192 
1 1 1 -12 18 5  o 59.15686 18.60028  14.46210       7.336779  14.46210       7.336779  0.000000       0.000000  59.15686 18.60028 ?        ?        ?              ?        
1 1 1 -12 18 6  o 36.91224 8.263642  4.245037       2.521281  -1.047257      3.912358  8.004089       3.297280  25.94216 11.74304 47.88232 11.62979 -21.94016      16.52728 
1 1 1 -12 18 7  o 29.57498 8.841039  1.448222       2.569024  0.5523324      4.663434  1.838562       3.078224  30.39044 13.34177 28.75952 11.60401 1.630913       17.68208 
1 1 1 -12 18 8  o 52.54337 8.531973  8.891318       2.919296  16.90679       4.621512  3.569584       3.765702  70.86462 10.90456 34.22212 13.12512 36.64250       17.06395 
1 1 1 -12 18 9  o 57.99329 19.27260  15.19485       7.811108  15.19485       7.811108  0.000000       0.000000  57.99329 19.27260 ?        ?        ?              ?        
1 1 1 -11 0  1  o 226.2324 28.84854  175.6577       32.98929  230.9467       46.98673  121.9080       46.32804  270.7240 29.95755 181.7409 49.31021 -0.000000      0.000000 
1 1 1 -11 0  2  o 127.5653 9.193209  50.77256       6.530440  36.58488       9.015956  66.43104       9.471769  107.4426 14.83757 147.6879 10.85849 -0.000000      0.000000 
1 1 1 -11 0  3  o 268.2878 22.49788  228.4228       34.71661  219.9304       49.22533  236.8269       48.96906  262.7113 32.69631 273.8644 30.91229 -0.000000      0.000000 
1 1 1 -11 0  4  o 13.30984 6.363599  -0.8155307     1.361228  -0.7395029     1.634089  -0.9878961     2.460451  11.86196 7.993258 14.75773 9.904010 -0.000000      0.000000 
1 1 1 -11 0  5  o 450.4394 42.21743  676.5872       107.4725  730.3962       152.0474  622.8608       151.9306  471.7034 55.97342 429.1754 63.21569 -0.000000      0.000000 
1 1 1 -11 0  6  o 45.01651 6.581687  7.219149       1.459459  10.14011       2.053942  4.240339       2.074180  57.23288 6.183382 32.80014 11.62068 -0.000000      0.000000 
1 1 1 -11 0  7  o 46.58114 7.999961  7.041119       2.031361  7.041119       2.031361  0.000000       0.000000  46.58114 7.999961 46.58114 7.999961 -0.000000      0.000000 
1 1 1 -11 0  8  o 230.8809 27.78929  167.9617       36.89934  0.000000       0.000000  167.9617       36.89934  230.8809 27.78929 230.8809 27.78929 -0.000000      0.000000 
1 1 1 -11 0  9  f 498.1367 63.24430  815.6125       180.1385  0.000000       0.000000  815.6125       180.1385  498.1367 63.24430 498.1367 63.24430 -0.000000      0.000000 
1 1 1 -11 0  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  11 o 228.8175 27.42650  164.5469       36.10578  0.000000       0.000000  164.5469       36.10578  228.8175 27.42650 228.8175 27.42650 -0.000000      0.000000 
1 1 1 -11 0  12 o 52.92822 9.540148  9.158025       2.728343  0.000000       0.000000  9.158025       2.728343  52.92822 9.540148 52.92822 9.540148 -0.000000      0.000000 
1 1 1 -11 0  13 o 487.3098 61.68667  778.7255       171.9383  0.000000       0.000000  778.7255       171.9383  487.3098 61.68667 487.3098 61.68667 -0.000000      0.000000 
1 1 1 -11 0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  20 o 18.41525 10.84011  1.165323       2.029873  0.000000       0.000000  1.165323       2.029873  18.41525 10.84011 18.41525 10.84011 -0.000000      0.000000 
1 1 1 -11 0  21 o 228.7813 11.72134  159.0749       15.94169  0.000000       0.000000  159.0749       15.94169  228.7813 11.72134 228.7813 11.72134 -0.000000      0.000000 
1 1 1 -11 0  22 o 342.9424 15.72516  360.2698       32.09800  0.000000       0.000000  360.2698       32.09800  342.9424 15.72516 342.9424 15.72516 -0.000000      0.000000 
1 1 1 -11 0  23 o 33.95023 13.98936  4.886535       2.813600  0.000000       0.000000  4.886535       2.813600  33.95023 13.98936 33.95023 13.98936 -0.000000      0.000000 
1 1 1 -11 0  24 o 45.18844 13.90700  7.700758       3.287446  0.000000       0.000000  7.700758       3.287446  45.18844 13.90700 45.18844 13.90700 -0.000000      0.000000 
1 1 1 -11 0  25 o 132.6492 10.13449  54.11290       7.932019  0.000000       0.000000  54.11290       7.932019  132.6492 10.13449 132.6492 10.13449 -0.000000      0.000000 
1 1 1 -11 0  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  27 o 120.4178 10.59336  45.00585       7.493250  0.000000       0.000000  45.00585       7.493250  120.4178 10.59336 120.4178 10.59336 -0.000000      0.000000 
1 1 1 -11 0  28 o 27.41291 15.86194  2.972325       4.225958  0.000000       0.000000  2.972325       4.225958  27.41291 15.86194 27.41291 15.86194 -0.000000      0.000000 
1 1 1 -11 0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 0  31 o 28.60749 16.30561  3.590707       4.366604  0.000000       0.000000  3.590707       4.366604  28.60749 16.30561 28.60749 16.30561 -0.000000      0.000000 
1 1 1 -11 0  32 o 24.74272 15.08668  2.128523       4.211398  0.000000       0.000000  2.128523       4.211398  24.74272 15.08668 24.74272 15.08668 -0.000000      0.000000 
1 1 1 -11 0  33 o 24.85535 15.22617  2.269454       4.335064  0.000000       0.000000  2.269454       4.335064  24.85535 15.22617 24.85535 15.22617 -0.000000      0.000000 
1 1 1 -11 1  1  o 241.8650 13.56961  179.1389       19.33555  143.7196       27.27288  214.9332       27.41689  217.2587 20.98976 266.4714 17.20368 -49.21269      27.13921 
1 1 1 -11 1  2  o 362.0514 17.85268  403.0928       38.19763  484.0573       55.00565  327.6844       53.08475  397.9957 23.10908 326.1071 27.21844 71.88861       35.70537 
1 1 1 -11 1  3  o 173.3107 9.849914  90.56297       10.20268  86.87609       14.44118  94.23721       14.41640  169.7586 14.22409 176.8627 13.62932 -7.104172      19.69983 
1 1 1 -11 1  4  o 321.8120 19.24838  319.7975       36.48665  391.2395       52.53931  253.2459       50.70916  357.5002 24.57321 286.1238 29.63372 71.37637       38.49675 
1 1 1 -11 1  5  f 221.0367 12.26194  147.8432       16.20104  143.1788       22.99652  152.4395       22.82786  217.5247 17.67694 224.5488 16.99841 -7.024017      24.52387 
1 1 1 -11 1  6  o 175.4569 13.95105  92.69876       14.63941  92.69876       14.63941  0.000000       0.000000  175.4569 13.95105 ?        ?        ?              ?        
1 1 1 -11 1  7  o 561.5007 55.19601  1189.726       159.2000  1308.857       195.0380  951.8917       275.5770  634.2001 51.42173 488.8015 97.68420 145.3986       110.3920 
1 1 1 -11 1  8  o 89.92970 9.937935  24.25608       5.344974  24.25608       5.344974  0.000000       0.000000  89.92970 9.937935 ?        ?        ?              ?        
1 1 1 -11 1  9  o 475.7065 38.66426  704.7682       110.0006  704.7682       110.0006  0.000000       0.000000  475.7065 38.66426 ?        ?        ?              ?        
1 1 1 -11 1  10 o 493.8556 59.39261  794.4134       175.4198  794.4134       175.4198  0.000000       0.000000  493.8556 59.39261 ?        ?        ?              ?        
1 1 1 -11 1  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 1  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 1  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 1  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 1  15 o 107.4602 12.60196  34.76243       8.099016  0.000000       0.000000  34.76243       8.099016  ?        ?        107.4602 12.60196 ?              ?        
1 1 1 -11 1  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 1  17 o 453.7567 61.53080  756.4320       166.9790  0.000000       0.000000  756.4320       166.9790  ?        ?        453.7567 61.53080 ?              ?        
1 1 1 -11 1  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 1  19 o 127.2406 9.064138  48.75823       6.897607  48.75823       6.897607  0.000000       0.000000  127.2406 9.064138 ?        ?        ?              ?        
1 1 1 -11 1  20 o 172.7318 7.092674  90.10835       7.322331  91.67728       10.58059  88.66627       10.14389  174.1506 10.15871 171.3130 9.900744 2.837570       14.18535 
1 1 1 -11 1  21 o 112.2407 6.513430  37.65327       4.347410  43.25255       6.544906  33.23202       5.815804  119.6333 9.147556 104.8481 9.274765 14.78518       13.02686 
1 1 1 -11 1  22 o 129.7078 6.663034  50.92281       5.157698  51.78122       7.571423  50.17959       7.045151  130.6782 9.687862 128.7375 9.150379 1.940765       13.32607 
1 1 1 -11 1  23 o 153.6793 7.010173  71.76745       6.423547  79.52435       9.232862  64.49055       8.942624  161.8166 9.540408 145.5419 10.27379 16.27470       14.02035 
1 1 1 -11 1  24 o 117.2304 9.205132  41.77822       6.453817  0.000000       0.000000  41.77822       6.453817  ?        ?        117.2304 9.205132 ?              ?        
1 1 1 -11 1  25 o 295.3034 14.44131  272.8568       25.50476  0.000000       0.000000  272.8568       25.50476  ?        ?        295.3034 14.44131 ?              ?        
1 1 1 -11 1  26 o 160.0148 10.35296  78.61576       9.907659  0.000000       0.000000  78.61576       9.907659  ?        ?        160.0148 10.35296 ?              ?        
1 1 1 -11 1  27 o 145.9578 7.471931  65.50703       6.511595  70.94738       9.456097  60.60081       8.979918  151.7678 10.41804 140.1478 10.71371 11.62001       14.94386 
1 1 1 -11 1  28 o 178.3928 8.011525  98.97968       8.525836  107.9357       12.16004  90.31984       11.95723  186.5892 10.89688 170.1965 11.74718 16.39265       16.02305 
1 1 1 -11 1  29 o 68.53613 9.411217  15.29992       3.712762  16.73344       5.451519  14.05981       5.070444  71.62704 13.21285 65.44522 13.40539 6.181824       18.82243 
1 1 1 -11 1  30 o 100.6360 8.179164  32.11435       4.904860  31.86740       7.226612  32.32527       6.678771  100.0190 12.08109 101.2531 11.02915 -1.234070      16.35833 
1 1 1 -11 1  31 o 23.53950 10.84194  -2.196920      3.528249  0.000000       0.000000  -2.196920      3.528249  ?        ?        23.53950 10.84194 ?              ?        
1 1 1 -11 1  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 1  33 o 104.7616 12.02150  37.55708       7.531941  0.000000       0.000000  37.55708       7.531941  ?        ?        104.7616 12.02150 ?              ?        
1 1 1 -11 2  1  o 259.6236 9.887930  207.9576       14.82817  181.9946       23.39733  225.3852       19.16937  245.4573 15.93837 273.7899 11.70696 -28.33264      19.77586 
1 1 1 -11 2  2  o 163.5986 11.90171  81.53813       11.51081  67.53953       16.29032  95.49701       16.26719  149.3103 18.24288 177.8869 15.29052 -28.57660      23.80342 
1 1 1 -11 2  3  o 382.3546 21.31511  452.7326       48.72542  440.0922       68.95177  465.3411       68.86462  376.8252 30.59561 387.8839 29.68576 -11.05862      42.63022 
1 1 1 -11 2  4  o 156.8855 11.57558  78.15014       9.958728  85.34836       12.24147  64.06311       17.12501  168.4710 12.14960 145.3000 19.70693 23.17102       23.15115 
1 1 1 -11 2  5  o 538.0052 69.89775  1017.897       224.9034  1017.897       224.9034  0.000000       0.000000  538.0052 69.89775 ?        ?        ?              ?        
1 1 1 -11 2  6  o 117.1653 9.028412  41.16334       6.326401  41.16334       6.326401  0.000000       0.000000  117.1653 9.028412 ?        ?        ?              ?        
1 1 1 -11 2  7  o 439.5628 36.05406  601.2938       94.78102  601.2938       94.78102  0.000000       0.000000  439.5628 36.05406 ?        ?        ?              ?        
1 1 1 -11 2  8  o 226.5100 18.61352  154.9608       25.21518  154.9608       25.21518  0.000000       0.000000  226.5100 18.61352 ?        ?        ?              ?        
1 1 1 -11 2  9  o 423.5765 49.75995  571.1352       126.0544  571.1352       126.0544  0.000000       0.000000  423.5765 49.75995 ?        ?        ?              ?        
1 1 1 -11 2  10 o 378.0969 43.66201  447.7737       98.73092  447.7737       98.73092  0.000000       0.000000  378.0969 43.66201 ?        ?        ?              ?        
1 1 1 -11 2  11 o 374.3492 43.14707  438.6239       96.59943  0.000000       0.000000  438.6239       96.59943  ?        ?        374.3492 43.14707 ?              ?        
1 1 1 -11 2  12 o 213.5626 23.76071  138.4490       30.34806  0.000000       0.000000  138.4490       30.34806  ?        ?        213.5626 23.76071 ?              ?        
1 1 1 -11 2  13 o 393.5948 46.27295  493.8062       108.9238  0.000000       0.000000  493.8062       108.9238  ?        ?        393.5948 46.27295 ?              ?        
1 1 1 -11 2  14 o 433.5260 52.78899  620.0775       136.8689  0.000000       0.000000  620.0775       136.8689  ?        ?        433.5260 52.78899 ?              ?        
1 1 1 -11 2  15 o 243.9461 27.75146  184.0820       40.48797  0.000000       0.000000  184.0820       40.48797  ?        ?        243.9461 27.75146 ?              ?        
1 1 1 -11 2  16 o 329.3380 39.27604  351.0986       77.35987  0.000000       0.000000  351.0986       77.35987  ?        ?        329.3380 39.27604 ?              ?        
1 1 1 -11 2  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 2  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 2  19 o 311.3132 14.45310  295.3112       26.90944  295.3112       26.90944  0.000000       0.000000  311.3132 14.45310 ?        ?        ?              ?        
1 1 1 -11 2  20 o 316.5124 14.52285  306.5321       27.49090  0.000000       0.000000  306.5321       27.49090  ?        ?        316.5124 14.52285 ?              ?        
1 1 1 -11 2  21 o 233.4828 11.73740  165.9785       16.38978  0.000000       0.000000  165.9785       16.38978  ?        ?        233.4828 11.73740 ?              ?        
1 1 1 -11 2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 2  23 o 114.5850 6.797372  39.11271       4.606447  48.17485       7.062417  32.40289       6.077062  125.9531 9.375581 103.2169 9.844570 22.73626       13.59474 
1 1 1 -11 2  24 f 87.60992 9.827707  23.39760       5.149343  23.39760       5.149343  0.000000       0.000000  87.60992 9.827707 ?        ?        ?              ?        
1 1 1 -11 2  25 o 67.41251 8.012395  14.12096       3.084072  14.52236       4.920702  13.86127       3.957912  67.47660 12.65846 67.34843 9.826354 0.1281738      16.02479 
1 1 1 -11 2  26 o 238.8192 8.977971  177.5586       12.82256  175.7873       18.13906  179.3279       18.12862  237.5769 12.76628 240.0615 12.62687 -2.484543      17.95594 
1 1 1 -11 2  27 f 143.9641 10.51924  63.90965       9.057012  63.90965       9.057012  0.000000       0.000000  143.9641 10.51924 ?        ?        ?              ?        
1 1 1 -11 2  28 o 88.51123 10.80563  24.29314       5.719986  0.000000       0.000000  24.29314       5.719986  ?        ?        88.51123 10.80563 ?              ?        
1 1 1 -11 2  29 o 284.0488 10.71313  262.0745       18.17561  277.5600       25.79229  246.7988       25.61699  293.0197 14.71793 275.0779 15.57135 17.94177       21.42625 
1 1 1 -11 2  30 o 89.33891 8.580155  25.70483       4.538368  22.83578       6.607801  28.26672       6.244075  84.08709 13.13958 94.59074 11.03756 -10.50365      17.16031 
1 1 1 -11 2  31 o 176.0872 12.03773  100.7454       12.67707  100.7454       12.67707  0.000000       0.000000  176.0872 12.03773 ?        ?        ?              ?        
1 1 1 -11 2  32 o 128.4496 12.31742  55.29953       9.462343  55.29953       9.462343  0.000000       0.000000  128.4496 12.31742 ?        ?        ?              ?        
1 1 1 -11 2  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 3  1  o 261.4850 11.58496  212.2033       17.22048  186.5717       28.23692  227.3814       21.72900  248.1126 19.02928 274.8574 13.21862 -26.74481      23.16992 
1 1 1 -11 3  2  o 142.4167 9.278036  61.88342       7.762352  66.67813       10.31968  55.63579       11.77993  148.9573 11.58399 135.8761 14.49618 13.08124       18.55607 
1 1 1 -11 3  3  o 171.8119 10.04205  89.05113       10.29300  91.25646       14.17539  86.59161       14.97010  174.1155 13.61292 169.5082 14.76684 4.607300       20.08410 
1 1 1 -11 3  4  o 160.8921 13.13013  77.86655       12.63427  77.86655       12.63427  0.000000       0.000000  160.8921 13.13013 ?        ?        ?              ?        
1 1 1 -11 3  5  o 402.0659 26.91597  501.8723       54.75594  514.8016       112.9991  497.9048       62.59592  400.5192 47.17428 403.6127 25.93193 -3.093506      53.83194 
1 1 1 -11 3  6  o 51.12053 7.635312  7.828529       2.334363  7.828529       2.334363  0.000000       0.000000  51.12053 7.635312 ?        ?        ?              ?        
1 1 1 -11 3  7  o 170.4736 18.61633  87.76649       18.98006  87.76649       18.98006  0.000000       0.000000  170.4736 18.61633 ?        ?        ?              ?        
1 1 1 -11 3  8  o 375.1288 43.37889  441.4985       97.32069  441.4985       97.32069  0.000000       0.000000  375.1288 43.37889 ?        ?        ?              ?        
1 1 1 -11 3  9  o 254.5245 28.22327  197.5690       42.96188  0.000000       0.000000  197.5690       42.96188  ?        ?        254.5245 28.22327 ?              ?        
1 1 1 -11 3  10 o 412.5710 47.67761  537.8251       117.6412  0.000000       0.000000  537.8251       117.6412  ?        ?        412.5710 47.67761 ?              ?        
1 1 1 -11 3  11 o 221.8950 24.98479  149.6335       33.15656  0.000000       0.000000  149.6335       33.15656  ?        ?        221.8950 24.98479 ?              ?        
1 1 1 -11 3  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 3  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 3  14 o 367.5083 43.48693  435.2803       95.58113  0.000000       0.000000  435.2803       95.58113  ?        ?        367.5083 43.48693 ?              ?        
1 1 1 -11 3  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 3  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 3  17 o 140.0188 15.73265  59.62055       13.17451  0.000000       0.000000  59.62055       13.17451  ?        ?        140.0188 15.73265 ?              ?        
1 1 1 -11 3  18 o 202.8152 10.85984  124.1892       13.17256  124.1892       13.17256  0.000000       0.000000  202.8152 10.85984 ?        ?        ?              ?        
1 1 1 -11 3  19 o 139.2469 10.06364  58.55928       8.380829  58.55928       8.380829  0.000000       0.000000  139.2469 10.06364 ?        ?        ?              ?        
1 1 1 -11 3  20 o 81.88336 7.561367  20.20841       3.672745  16.86448       5.009495  24.09491       5.400622  74.54224 11.23686 89.22447 10.12077 -14.68223      15.12273 
1 1 1 -11 3  21 o 152.8635 10.30951  70.91702       9.425146  70.91702       9.425146  0.000000       0.000000  152.8635 10.30951 ?        ?        ?              ?        
1 1 1 -11 3  22 o 52.07563 8.437853  8.202827       2.627924  0.000000       0.000000  8.202827       2.627924  ?        ?        52.07563 8.437853 ?              ?        
1 1 1 -11 3  23 o 245.6129 17.07672  218.1639       17.44832  228.3712       19.19447  169.5959       41.86928  272.8909 11.76090 218.3350 32.06461 54.55597       34.15345 
1 1 1 -11 3  24 o 94.53040 9.931450  27.27310       5.614750  27.27310       5.614750  0.000000       0.000000  94.53040 9.931450 ?        ?        ?              ?        
1 1 1 -11 3  25 o 69.36169 12.90499  15.37660       5.156307  15.37660       5.156307  0.000000       0.000000  69.36169 12.90499 ?        ?        ?              ?        
1 1 1 -11 3  26 o 70.28098 7.749117  13.28978       2.964914  23.04874       5.521362  9.335448       3.514643  86.50941 10.67177 54.05256 11.23871 32.45686       15.49823 
1 1 1 -11 3  27 o 105.6707 7.404953  34.38198       4.653328  35.11412       6.989268  33.79906       6.236480  106.5202 10.97119 104.8213 9.948184 1.698891       14.80991 
1 1 1 -11 3  28 o 78.62985 11.34109  19.27291       5.333209  19.27291       5.333209  0.000000       0.000000  78.62985 11.34109 ?        ?        ?              ?        
1 1 1 -11 3  29 o 34.96027 12.51509  3.440163       3.317492  0.000000       0.000000  3.440163       3.317492  ?        ?        34.96027 12.51509 ?              ?        
1 1 1 -11 3  30 o 244.9287 10.05164  197.3266       14.71688  203.6883       20.80981  190.9614       20.81580  249.2764 13.95856 240.5810 14.46723 8.695389       20.10329 
1 1 1 -11 3  31 o 104.8891 12.42954  36.15388       7.797074  36.15388       7.797074  0.000000       0.000000  104.8891 12.42954 ?        ?        ?              ?        
1 1 1 -11 3  32 o 57.88147 16.24409  12.72691       5.852730  12.72691       5.852730  0.000000       0.000000  57.88147 16.24409 ?        ?        ?              ?        
1 1 1 -11 3  33 o 35.55407 13.55993  4.034566       4.005285  0.000000       0.000000  4.034566       4.005285  ?        ?        35.55407 13.55993 ?              ?        
1 1 1 -11 4  1  o 176.9085 12.19451  96.39626       12.61332  106.8786       16.79983  82.85294       19.09579  188.3693 14.91243 165.4477 19.29881 22.92159       24.38903 
1 1 1 -11 4  2  o 166.7116 11.46941  83.61188       10.90267  84.50313       18.48453  83.13641       13.50125  167.1803 18.48745 166.2429 13.57953 0.9374237      22.93882 
1 1 1 -11 4  3  o 605.7715 42.89210  1209.507       125.1617  1239.681       272.0550  1201.406       140.9657  591.5361 76.90050 620.0070 38.01636 -28.47095      85.78420 
1 1 1 -11 4  4  o 545.1488 37.39001  956.1053       99.11077  972.6118       213.8002  951.5873       111.8554  535.5808 66.74777 554.7169 33.71624 -19.13605      74.78001 
1 1 1 -11 4  5  o 278.9714 18.36408  234.9854       30.63904  0.000000       0.000000  234.9854       30.63904  ?        ?        278.9714 18.36408 ?              ?        
1 1 1 -11 4  6  o 203.3138 21.99043  125.2091       26.73911  125.2091       26.73911  0.000000       0.000000  203.3138 21.99043 ?        ?        ?              ?        
1 1 1 -11 4  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 4  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 4  9  o 430.1846 26.27931  562.9530       67.61064  0.000000       0.000000  562.9530       67.61064  ?        ?        430.1846 26.27931 ?              ?        
1 1 1 -11 4  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 4  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 4  12 o 236.7399 17.82303  169.3894       25.23477  0.000000       0.000000  169.3894       25.23477  ?        ?        236.7399 17.82303 ?              ?        
1 1 1 -11 4  13 o 113.8208 12.60350  38.98550       8.579442  38.98550       8.579442  0.000000       0.000000  113.8208 12.60350 ?        ?        ?              ?        
1 1 1 -11 4  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 4  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 4  16 o 381.3552 47.78080  499.4461       108.9756  0.000000       0.000000  499.4461       108.9756  ?        ?        381.3552 47.78080 ?              ?        
1 1 1 -11 4  17 o 386.8748 50.47829  534.6994       116.7942  0.000000       0.000000  534.6994       116.7942  ?        ?        386.8748 50.47829 ?              ?        
1 1 1 -11 4  18 o 193.7596 10.79390  113.4592       12.50800  113.4592       12.50800  0.000000       0.000000  193.7596 10.79390 ?        ?        ?              ?        
1 1 1 -11 4  19 o 366.6950 37.97697  598.5209       45.87302  630.0350       49.25951  392.6757       125.8948  450.8447 18.26909 282.5453 73.72409 168.2993       75.95394 
1 1 1 -11 4  20 o 108.9119 6.406413  34.90248       4.112095  44.35716       6.396773  28.24374       5.368261  121.1798 8.826417 96.64411 9.287780 24.53568       12.81283 
1 1 1 -11 4  21 o 240.0534 8.760526  175.9769       12.52608  198.7620       18.13707  155.1979       17.32025  255.0976 11.88815 225.0092 12.87086 30.08844       17.52105 
1 1 1 -11 4  22 o 25.58827 7.840686  -0.1123478     1.416183  1.576215       4.329588  -0.3146528     1.498619  33.77657 13.71505 17.39997 7.602827 16.37660       15.68137 
1 1 1 -11 4  23 o 286.7781 14.15702  255.5921       24.28086  255.5921       24.28086  0.000000       0.000000  286.7781 14.15702 ?        ?        ?              ?        
1 1 1 -11 4  24 o 88.54325 7.082814  23.69944       3.724256  26.20004       5.694583  21.83053       4.923043  92.52589 10.29088 84.56061 9.734625 7.965286       14.16563 
1 1 1 -11 4  25 o 301.6090 14.93362  287.0571       26.93740  287.0571       26.93740  0.000000       0.000000  301.6090 14.93362 ?        ?        ?              ?        
1 1 1 -11 4  26 o 200.8240 14.03959  147.1611       12.58520  157.2659       14.17233  109.4739       27.36991  225.9491 10.48780 175.6990 26.04700 50.25005       28.07918 
1 1 1 -11 4  27 o 78.82503 11.53691  19.33126       5.438759  19.33126       5.438759  0.000000       0.000000  78.82503 11.53691 ?        ?        ?              ?        
1 1 1 -11 4  28 o 83.98827 11.61233  22.09434       5.832897  22.09434       5.832897  0.000000       0.000000  83.98827 11.61233 ?        ?        ?              ?        
1 1 1 -11 4  29 o 108.6637 11.26230  37.22332       7.319103  37.22332       7.319103  0.000000       0.000000  108.6637 11.26230 ?        ?        ?              ?        
1 1 1 -11 4  30 o 36.86765 13.85338  3.731838       4.143175  0.000000       0.000000  3.731838       4.143175  ?        ?        36.86765 13.85338 ?              ?        
1 1 1 -11 4  31 o 97.07056 13.49122  31.81318       7.832225  0.000000       0.000000  31.81318       7.832225  ?        ?        97.07056 13.49122 ?              ?        
1 1 1 -11 4  32 o 51.93684 9.494236  8.857497       2.495820  11.34001       5.737832  8.278188       2.771772  54.04496 16.35377 49.82872 9.649677 4.216248       18.98847 
1 1 1 -11 4  33 o 58.84841 11.13163  13.52573       3.931672  15.77807       6.253009  12.05307       5.056191  62.12975 16.53662 55.56708 14.90614 6.562664       22.26326 
1 1 1 -11 5  1  o 508.0423 19.14708  782.5416       57.21657  814.4397       90.15614  761.0299       74.03714  515.8244 29.22450 500.2602 24.74614 15.56421       38.29416 
1 1 1 -11 5  2  o 87.28835 10.13251  25.70135       4.762679  39.88095       6.639260  10.66923       6.835937  115.3400 9.624838 59.23669 17.83350 56.10331       20.26502 
1 1 1 -11 5  3  o 212.7463 11.94960  135.8528       15.20414  0.000000       0.000000  135.8528       15.20414  ?        ?        212.7463 11.94960 ?              ?        
1 1 1 -11 5  4  o 628.8021 22.58111  1190.317       81.18476  1292.557       138.9041  1137.271       100.0529  646.7862 35.90939 610.8181 27.38871 35.96808       45.16222 
1 1 1 -11 5  5  o 514.6568 18.59473  784.9966       54.80103  877.5945       94.03924  737.3811       67.43465  535.9661 29.33766 493.3476 22.85513 42.61850       37.18946 
1 1 1 -11 5  6  o 410.7458 47.45443  532.7014       116.5725  532.7014       116.5725  0.000000       0.000000  410.7458 47.45443 ?        ?        ?              ?        
1 1 1 -11 5  7  o 377.6727 43.15220  446.3372       97.46861  446.3372       97.46861  0.000000       0.000000  377.6727 43.15220 ?        ?        ?              ?        
1 1 1 -11 5  8  o 409.2653 47.23857  529.5483       115.6240  529.5483       115.6240  0.000000       0.000000  409.2653 47.23857 ?        ?        ?              ?        
1 1 1 -11 5  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 5  10 o 165.1179 13.49773  81.97935       13.32911  0.000000       0.000000  81.97935       13.32911  ?        ?        165.1179 13.49773 ?              ?        
1 1 1 -11 5  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 5  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 5  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 5  14 o 84.13133 9.380301  21.26901       4.719770  21.26901       4.719770  0.000000       0.000000  84.13133 9.380301 ?        ?        ?              ?        
1 1 1 -11 5  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 5  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 5  17 o 130.0464 9.750204  50.99645       7.583301  50.99645       7.583301  0.000000       0.000000  130.0464 9.750204 ?        ?        ?              ?        
1 1 1 -11 5  18 o 351.1966 16.02195  378.7828       33.65208  378.7828       33.65208  0.000000       0.000000  351.1966 16.02195 ?        ?        ?              ?        
1 1 1 -11 5  19 o 298.6124 14.21817  273.3600       25.39206  273.3600       25.39206  0.000000       0.000000  298.6124 14.21817 ?        ?        ?              ?        
1 1 1 -11 5  20 o 343.4299 15.96647  365.7405       32.79393  365.7405       32.79393  0.000000       0.000000  343.4299 15.96647 ?        ?        ?              ?        
1 1 1 -11 5  21 o 205.3233 7.234080  123.2687       8.701869  155.9015       14.12553  103.3101       11.04696  226.3007 10.43693 184.3459 10.01989 41.95476       14.46816 
1 1 1 -11 5  22 o 243.0911 12.59492  181.9577       18.31095  181.9577       18.31095  0.000000       0.000000  243.0911 12.59492 ?        ?        ?              ?        
1 1 1 -11 5  23 o 184.9883 8.021502  105.3195       8.837971  116.5691       12.53947  94.21463       12.45847  195.0750 10.74809 174.9016 11.91035 20.17342       16.04300 
1 1 1 -11 5  24 o 104.4848 11.65476  41.16430       6.090527  53.13596       7.643382  20.34152       10.08040  131.8458 9.693329 77.12372 21.19843 54.72209       23.30953 
1 1 1 -11 5  25 o 186.1256 11.32638  107.0792       12.60792  107.0792       12.60792  0.000000       0.000000  186.1256 11.32638 ?        ?        ?              ?        
1 1 1 -11 5  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 5  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 5  28 o 72.21629 13.22771  17.06410       5.502487  17.06410       5.502487  0.000000       0.000000  72.21629 13.22771 ?        ?        ?              ?        
1 1 1 -11 5  29 o 58.35679 16.58282  11.89434       6.060073  11.89434       6.060073  0.000000       0.000000  58.35679 16.58282 ?        ?        ?              ?        
1 1 1 -11 5  30 o 100.8271 11.80612  32.98671       7.119194  32.98671       7.119194  0.000000       0.000000  100.8271 11.80612 ?        ?        ?              ?        
1 1 1 -11 5  31 o 83.96616 13.45784  24.16106       6.758122  24.16106       6.758122  0.000000       0.000000  83.96616 13.45784 ?        ?        ?              ?        
1 1 1 -11 5  32 o 111.4446 13.26612  43.91418       8.841980  43.91418       8.841980  0.000000       0.000000  111.4446 13.26612 ?        ?        ?              ?        
1 1 1 -11 6  1  o 522.1722 19.75481  852.2674       57.80939  766.4460       98.14603  897.8597       71.53541  499.6338 32.84541 544.7107 21.95881 -45.07690      39.50962 
1 1 1 -11 6  2  o 298.3459 14.53584  267.5634       25.93621  0.000000       0.000000  267.5634       25.93621  ?        ?        298.3459 14.53584 ?              ?        
1 1 1 -11 6  3  o 316.0018 15.06563  300.2881       28.47233  0.000000       0.000000  300.2881       28.47233  ?        ?        316.0018 15.06563 ?              ?        
1 1 1 -11 6  4  o 735.1678 43.98216  1694.535       193.3790  1694.535       193.3790  0.000000       0.000000  735.1678 43.98216 ?        ?        ?              ?        
1 1 1 -11 6  5  f 268.2873 18.43482  217.0999       29.57913  217.0999       29.57913  0.000000       0.000000  268.2873 18.43482 ?        ?        ?              ?        
1 1 1 -11 6  6  o 255.2780 11.07712  194.5657       16.17556  201.4577       27.39694  190.8776       20.04158  258.4915 17.72186 252.0644 13.29456 6.427139       22.15423 
1 1 1 -11 6  7  o 513.9419 18.77755  791.8231       55.06749  850.4893       94.45563  761.6163       67.77761  526.7620 29.98245 501.1217 22.61501 25.64029       37.55510 
1 1 1 -11 6  8  o 85.25721 18.33592  22.78593       9.071659  22.78593       9.071659  0.000000       0.000000  85.25721 18.33592 ?        ?        ?              ?        
1 1 1 -11 6  9  o 237.5910 26.76394  172.9178       38.03001  172.9178       38.03001  0.000000       0.000000  237.5910 26.76394 ?        ?        ?              ?        
1 1 1 -11 6  10 o 169.9413 10.99714  86.76353       11.17700  0.000000       0.000000  86.76353       11.17700  ?        ?        169.9413 10.99714 ?              ?        
1 1 1 -11 6  11 o 156.9131 10.73305  74.00124       10.07230  0.000000       0.000000  74.00124       10.07230  ?        ?        156.9131 10.73305 ?              ?        
1 1 1 -11 6  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 6  13 o 203.9775 12.70717  142.2048       11.98094  102.0531       25.39326  153.7025       13.58849  181.8975 23.34239 226.0575 10.05092 -44.16000      25.41433 
1 1 1 -11 6  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 6  15 o 280.0204 17.46618  258.6621       21.03148  225.0628       51.17060  265.4916       23.07013  263.9828 32.41146 296.0580 13.02948 -32.07513      34.93236 
1 1 1 -11 6  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 6  17 o 369.6376 16.69760  420.5423       36.91277  420.5423       36.91277  0.000000       0.000000  369.6376 16.69760 ?        ?        ?              ?        
1 1 1 -11 6  18 o 218.4303 11.62734  145.0524       15.18935  145.0524       15.18935  0.000000       0.000000  218.4303 11.62734 ?        ?        ?              ?        
1 1 1 -11 6  19 o 202.7380 11.31438  125.1591       13.71867  125.1591       13.71867  0.000000       0.000000  202.7380 11.31438 ?        ?        ?              ?        
1 1 1 -11 6  20 o 253.2324 12.83416  196.8894       19.43717  196.8894       19.43717  0.000000       0.000000  253.2324 12.83416 ?        ?        ?              ?        
1 1 1 -11 6  21 o 189.7444 11.05002  110.0654       12.53945  110.0654       12.53945  0.000000       0.000000  189.7444 11.05002 ?        ?        ?              ?        
1 1 1 -11 6  22 o 250.4545 12.89271  193.9839       19.31165  193.9839       19.31165  0.000000       0.000000  250.4545 12.89271 ?        ?        ?              ?        
1 1 1 -11 6  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 6  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 6  25 o 131.5817 10.68162  53.42795       8.405801  53.42795       8.405801  0.000000       0.000000  131.5817 10.68162 ?        ?        ?              ?        
1 1 1 -11 6  26 o 135.2584 10.84092  56.70565       8.769542  56.70565       8.769542  0.000000       0.000000  135.2584 10.84092 ?        ?        ?              ?        
1 1 1 -11 6  27 o 53.50041 14.65389  9.528766       4.826857  9.528766       4.826857  0.000000       0.000000  53.50041 14.65389 ?        ?        ?              ?        
1 1 1 -11 6  28 o 63.97342 14.18089  13.74195       5.283155  13.74195       5.283155  0.000000       0.000000  63.97342 14.18089 ?        ?        ?              ?        
1 1 1 -11 6  29 o 66.30090 14.05522  14.98492       5.400190  14.98492       5.400190  0.000000       0.000000  66.30090 14.05522 ?        ?        ?              ?        
1 1 1 -11 6  30 o 133.9601 11.75784  58.96279       9.419968  58.96279       9.419968  0.000000       0.000000  133.9601 11.75784 ?        ?        ?              ?        
1 1 1 -11 6  31 o 119.7939 12.81765  49.47286       9.183104  49.47286       9.183104  0.000000       0.000000  119.7939 12.81765 ?        ?        ?              ?        
1 1 1 -11 6  32 o 32.67683 13.72572  2.362140       4.540747  2.362140       4.540747  0.000000       0.000000  32.67683 13.72572 ?        ?        ?              ?        
1 1 1 -11 7  1  o 233.2302 12.53734  163.3615       17.48786  0.000000       0.000000  163.3615       17.48786  ?        ?        233.2302 12.53734 ?              ?        
1 1 1 -11 7  2  o 588.3618 21.22066  1040.203       71.53577  1133.392       121.9270  991.2870       88.33788  606.2319 33.62907 570.4918 25.89115 35.74017       42.44132 
1 1 1 -11 7  3  o 224.3500 10.02869  147.8188       13.04261  165.5061       21.74304  137.8774       16.30100  234.4629 15.50600 214.2370 12.72253 20.22586       20.05739 
1 1 1 -11 7  4  o 382.5083 14.45352  433.3387       31.82632  477.7405       53.82128  409.4642       39.46584  396.7111 22.68471 368.3055 17.91706 28.40561       28.90705 
1 1 1 -11 7  5  o 214.5742 9.830599  135.8598       12.22899  149.0627       20.30963  128.3504       15.31687  222.4643 15.26495 206.6842 12.39129 15.78008       19.66120 
1 1 1 -11 7  6  o 287.6668 11.89681  248.7912       19.59518  253.2777       32.97815  246.3427       24.36221  289.2813 19.06161 286.0523 14.24049 3.228943       23.79362 
1 1 1 -11 7  7  o 118.5301 14.68239  42.34196       10.40811  42.34196       10.40811  0.000000       0.000000  118.5301 14.68239 ?        ?        ?              ?        
1 1 1 -11 7  8  o 513.9343 18.67646  790.2480       55.03505  888.2525       94.20764  739.4730       67.80909  535.8019 29.39920 492.0667 23.04187 43.73520       37.35292 
1 1 1 -11 7  9  o 232.9754 17.62058  164.5569       24.55142  164.5569       24.55142  0.000000       0.000000  232.9754 17.62058 ?        ?        ?              ?        
1 1 1 -11 7  10 o 78.61513 19.19552  19.55620       8.946774  19.55620       8.946774  0.000000       0.000000  78.61513 19.19552 ?        ?        ?              ?        
1 1 1 -11 7  11 f 214.6441 11.94402  138.8700       15.33260  0.000000       0.000000  138.8700       15.33260  ?        ?        214.6441 11.94402 ?              ?        
1 1 1 -11 7  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 7  13 o 148.2379 10.32512  66.20760       9.153787  0.000000       0.000000  66.20760       9.153787  ?        ?        148.2379 10.32512 ?              ?        
1 1 1 -11 7  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 7  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 7  16 o 325.4964 10.89485  325.4666       21.17715  340.5876       29.68893  309.8039       30.21606  333.4771 14.88614 317.5156 15.91206 15.96155       21.78970 
1 1 1 -11 7  17 o 250.4550 8.798315  191.4492       13.16051  195.8473       18.27598  186.7125       18.96677  253.5953 12.05017 247.3148 12.82321 6.280441       17.59663 
1 1 1 -11 7  18 o 213.3002 8.365755  139.0795       10.53858  168.1852       15.20496  112.1708       14.61985  235.1722 10.81068 191.4283 12.76999 43.74397       16.73151 
1 1 1 -11 7  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 7  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 7  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 7  22 o 137.0691 10.38662  57.56146       8.514523  57.56146       8.514523  0.000000       0.000000  137.0691 10.38662 ?        ?        ?              ?        
1 1 1 -11 7  23 o 204.6228 11.78369  129.5824       14.42054  129.5824       14.42054  0.000000       0.000000  204.6228 11.78369 ?        ?        ?              ?        
1 1 1 -11 7  24 o 41.79392 14.54073  5.100206       4.453703  5.100206       4.453703  0.000000       0.000000  41.79392 14.54073 ?        ?        ?              ?        
1 1 1 -11 7  25 o 234.4545 12.89753  172.6732       18.08470  172.6732       18.08470  0.000000       0.000000  234.4545 12.89753 ?        ?        ?              ?        
1 1 1 -11 7  26 o 119.3486 11.18247  44.44294       7.981814  44.44294       7.981814  0.000000       0.000000  119.3486 11.18247 ?        ?        ?              ?        
1 1 1 -11 7  27 o 35.32916 14.19261  2.396921       4.582969  2.396921       4.582969  0.000000       0.000000  35.32916 14.19261 ?        ?        ?              ?        
1 1 1 -11 7  28 o 179.8338 11.98616  103.8252       12.89132  103.8252       12.89132  0.000000       0.000000  179.8338 11.98616 ?        ?        ?              ?        
1 1 1 -11 7  29 o 54.12665 15.50667  10.48503       5.277127  10.48503       5.277127  0.000000       0.000000  54.12665 15.50667 ?        ?        ?              ?        
1 1 1 -11 7  30 o 33.88106 14.13726  2.222600       4.769069  2.222600       4.769069  0.000000       0.000000  33.88106 14.13726 ?        ?        ?              ?        
1 1 1 -11 7  31 o 120.6919 12.15521  50.51662       8.773783  50.51662       8.773783  0.000000       0.000000  120.6919 12.15521 ?        ?        ?              ?        
1 1 1 -11 8  1  o 381.0953 12.40183  439.0945       28.26039  448.2271       40.45885  430.3936       39.49117  384.9547 17.57347 377.2359 17.50414 7.718872       24.80367 
1 1 1 -11 8  2  o 201.7540 8.505387  121.5247       10.22430  136.4628       15.16392  109.0728       13.84466  213.0538 11.90079 190.4542 12.15473 22.59967       17.01077 
1 1 1 -11 8  3  o 395.9065 12.70745  474.3568       29.97944  530.1594       43.09943  422.0476       41.72845  418.6566 17.21342 373.1565 18.69799 45.50012       25.41490 
1 1 1 -11 8  4  o 249.7421 9.327793  187.5856       13.91769  192.8866       20.24405  182.8345       19.16537  253.0589 13.37610 246.4254 13.00426 6.633469       18.65559 
1 1 1 -11 8  5  o 153.0767 10.65074  70.41081       9.750683  0.000000       0.000000  70.41081       9.750683  ?        ?        153.0767 10.65074 ?              ?        
1 1 1 -11 8  6  o 618.1606 23.11897  1199.789       80.88974  1193.472       138.1156  1203.087       99.79591  612.1462 37.72604 624.1752 26.73376 -12.02899      46.23795 
1 1 1 -11 8  7  o 272.9316 11.28654  219.9974       17.75384  246.0287       30.01827  205.9932       22.01745  284.6715 17.63175 261.1918 14.09487 23.47964       22.57308 
1 1 1 -11 8  8  o 355.2467 13.73286  377.1447       27.98104  412.5010       47.63030  358.5126       34.57648  366.8255 21.71089 343.6679 16.82269 23.15759       27.46572 
1 1 1 -11 8  9  o 39.58978 9.985039  3.661929       2.756773  5.466774       5.169769  2.944793       3.258756  44.90351 15.66365 34.27604 12.38766 10.62747       19.97008 
1 1 1 -11 8  10 o 59.25949 9.624487  7.385349       3.517598  21.04808       6.768026  2.328744       4.117396  83.40719 13.56789 35.11180 13.65413 48.29539       19.24897 
1 1 1 -11 8  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 8  12 o 261.9109 11.40517  203.1151       16.73458  227.3280       30.05939  192.2402       20.14511  272.0558 18.47464 251.7662 13.37908 20.28960       22.81035 
1 1 1 -11 8  13 o 187.5343 11.00444  106.3126       12.34226  0.000000       0.000000  106.3126       12.34226  ?        ?        187.5343 11.00444 ?              ?        
1 1 1 -11 8  14 o 148.7489 10.52210  66.31219       7.746252  70.14304       16.69318  65.26093       8.744765  150.5148 18.54444 146.9831 9.947972 3.531693       21.04420 
1 1 1 -11 8  15 o 195.0604 14.74982  135.4578       12.48342  95.46952       28.17272  145.2273       13.92508  171.1994 27.51568 218.9214 10.63563 -47.72200      29.49965 
1 1 1 -11 8  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 8  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 8  18 o 101.4563 6.286071  29.97858       3.732049  40.30609       5.938060  23.23561       4.798134  115.3808 8.605273 87.53175 9.165589 27.84906       12.57214 
1 1 1 -11 8  19 o 261.4747 13.14651  211.0612       20.55827  211.0612       20.55827  0.000000       0.000000  261.4747 13.14651 ?        ?        ?              ?        
1 1 1 -11 8  20 o 111.0068 10.70033  37.72465       7.103834  37.72465       7.103834  0.000000       0.000000  111.0068 10.70033 ?        ?        ?              ?        
1 1 1 -11 8  21 o 152.3078 10.63757  71.17307       9.689714  71.17307       9.689714  0.000000       0.000000  152.3078 10.63757 ?        ?        ?              ?        
1 1 1 -11 8  22 o 256.7603 13.35348  206.0273       20.50541  206.0273       20.50541  0.000000       0.000000  256.7603 13.35348 ?        ?        ?              ?        
1 1 1 -11 8  23 o 97.44214 11.27761  29.38905       6.572194  29.38905       6.572194  0.000000       0.000000  97.44214 11.27761 ?        ?        ?              ?        
1 1 1 -11 8  24 o 87.55511 11.89334  23.90339       6.227755  23.90339       6.227755  0.000000       0.000000  87.55511 11.89334 ?        ?        ?              ?        
1 1 1 -11 8  25 o 163.4186 11.30314  83.35872       11.04706  83.35872       11.04706  0.000000       0.000000  163.4186 11.30314 ?        ?        ?              ?        
1 1 1 -11 8  26 o 148.1383 11.50050  69.14013       10.18898  69.14013       10.18898  0.000000       0.000000  148.1383 11.50050 ?        ?        ?              ?        
1 1 1 -11 8  27 o 63.08242 14.83938  13.63949       5.504822  13.63949       5.504822  0.000000       0.000000  63.08242 14.83938 ?        ?        ?              ?        
1 1 1 -11 8  28 o 47.64742 15.56311  7.874083       5.101708  7.874083       5.101708  0.000000       0.000000  47.64742 15.56311 ?        ?        ?              ?        
1 1 1 -11 8  29 o 28.05910 12.66548  -1.099480      4.514118  -1.099480      4.514118  0.000000       0.000000  28.05910 12.66548 ?        ?        ?              ?        
1 1 1 -11 8  30 o 50.38622 15.66531  9.875410       5.220555  9.875410       5.220555  0.000000       0.000000  50.38622 15.66531 ?        ?        ?              ?        
1 1 1 -11 9  1  o 319.7058 11.22233  311.1916       21.34426  282.5380       30.72457  337.9184       29.67354  305.1519 16.83540 334.2597 14.84359 -29.10779      22.44466 
1 1 1 -11 9  2  o 543.2894 23.64147  908.5303       76.81605  0.000000       0.000000  908.5303       76.81605  ?        ?        543.2894 23.64147 ?              ?        
1 1 1 -11 9  3  o 269.0269 9.983009  218.4702       16.04753  225.0607       23.30626  212.5289       22.12878  272.8464 14.28262 265.2074 13.95165 7.639038       19.96602 
1 1 1 -11 9  4  o 216.2124 9.151387  141.9268       11.75990  130.4767       17.13772  152.1162       16.16675  207.7867 13.79078 224.6381 12.03353 -16.85139      18.30277 
1 1 1 -11 9  5  o 514.7400 16.12659  816.5115       49.62700  803.8207       70.76362  828.7942       69.61679  510.5567 23.17500 518.9233 22.43182 -8.366547      32.25317 
1 1 1 -11 9  6  o 200.5600 8.600822  121.6350       10.27761  117.9503       15.06916  124.8397       14.05343  197.6251 12.74972 203.4950 11.54735 -5.869843      17.20164 
1 1 1 -11 9  7  o 233.7806 12.61185  165.1288       17.63330  0.000000       0.000000  165.1288       17.63330  ?        ?        233.7806 12.61185 ?              ?        
1 1 1 -11 9  8  o 141.0122 8.551245  56.83713       6.926075  71.89883       12.00426  49.32121       8.479869  154.1470 13.02129 127.8774 11.08789 26.26958       17.10249 
1 1 1 -11 9  9  o 259.6213 13.21097  204.2334       20.51263  0.000000       0.000000  204.2334       20.51263  ?        ?        259.6213 13.21097 ?              ?        
1 1 1 -11 9  10 o 173.9607 9.197144  90.95129       9.121831  94.51230       15.56492  89.08842       11.25770  176.1786 14.77228 171.7428 10.96036 4.435760       18.39429 
1 1 1 -11 9  11 f 140.0038 9.053365  60.60051       6.983024  56.59641       12.38037  62.46873       8.456609  136.1175 15.20805 143.8902 9.826949 -7.772705      18.10673 
1 1 1 -11 9  12 o 218.9044 17.13012  147.6646       22.42649  147.6646       22.42649  0.000000       0.000000  218.9044 17.13012 ?        ?        ?              ?        
1 1 1 -11 9  13 o 134.6377 15.78553  55.78563       12.71078  55.78563       12.71078  0.000000       0.000000  134.6377 15.78553 ?        ?        ?              ?        
1 1 1 -11 9  14 o 329.8915 10.98698  335.9720       21.65442  352.3310       30.57945  319.5173       30.66869  338.2226 15.11753 321.5605 15.94727 16.66214       21.97396 
1 1 1 -11 9  15 o 163.8918 7.273019  81.35228       7.102289  91.65764       10.31095  72.04856       9.797049  173.8302 9.918072 153.9534 10.64045 19.87685       14.54604 
1 1 1 -11 9  16 o 72.54378 19.09356  17.25759       8.396767  17.25759       8.396767  0.000000       0.000000  72.54378 19.09356 ?        ?        ?              ?        
1 1 1 -11 9  17 o 145.5605 9.241948  64.32113       8.045506  64.32113       8.045506  0.000000       0.000000  145.5605 9.241948 ?        ?        ?              ?        
1 1 1 -11 9  18 o 26.50979 8.629205  2.061499       1.568928  2.061499       1.568928  0.000000       0.000000  26.50979 8.629205 ?        ?        ?              ?        
1 1 1 -11 9  19 o 192.5298 11.17434  113.8290       12.86667  113.8290       12.86667  0.000000       0.000000  192.5298 11.17434 ?        ?        ?              ?        
1 1 1 -11 9  20 o 87.60223 10.34985  23.52945       5.422451  23.52945       5.422451  0.000000       0.000000  87.60223 10.34985 ?        ?        ?              ?        
1 1 1 -11 9  21 f 108.2243 11.13113  36.14542       7.204611  36.14542       7.204611  0.000000       0.000000  108.2243 11.13113 ?        ?        ?              ?        
1 1 1 -11 9  22 o 172.9347 10.50770  92.19753       10.86766  92.19753       10.86766  0.000000       0.000000  172.9347 10.50770 ?        ?        ?              ?        
1 1 1 -11 9  23 o 179.8590 11.34225  100.5518       12.20050  100.5518       12.20050  0.000000       0.000000  179.8590 11.34225 ?        ?        ?              ?        
1 1 1 -11 9  24 o 103.2858 11.71284  33.42172       7.235175  33.42172       7.235175  0.000000       0.000000  103.2858 11.71284 ?        ?        ?              ?        
1 1 1 -11 9  25 o 86.38280 12.40868  23.71831       6.410605  23.71831       6.410605  0.000000       0.000000  86.38280 12.40868 ?        ?        ?              ?        
1 1 1 -11 9  26 o 28.64269 12.76234  -1.017887      4.422567  -1.017887      4.422567  0.000000       0.000000  28.64269 12.76234 ?        ?        ?              ?        
1 1 1 -11 9  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 9  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 9  29 o 111.9868 12.29255  43.21534       8.232945  43.21534       8.232945  0.000000       0.000000  111.9868 12.29255 ?        ?        ?              ?        
1 1 1 -11 10 1  o 295.3461 10.76251  267.0266       18.84863  231.5165       26.98092  300.8762       26.34254  275.6556 16.36604 315.0365 13.98139 -39.38089      21.52502 
1 1 1 -11 10 2  o 230.7912 13.29170  161.2847       18.34620  161.2847       18.34620  0.000000       0.000000  230.7912 13.29170 ?        ?        ?              ?        
1 1 1 -11 10 3  o 147.8629 12.10930  66.07653       10.70839  66.07653       10.70839  0.000000       0.000000  147.8629 12.10930 ?        ?        ?              ?        
1 1 1 -11 10 4  o 243.9093 12.89300  180.1226       18.80739  0.000000       0.000000  180.1226       18.80739  ?        ?        243.9093 12.89300 ?              ?        
1 1 1 -11 10 5  o 455.2728 14.56715  640.5386       39.65110  636.9501       56.68936  643.9757       55.48045  453.8192 20.88682 456.7263 20.31129 -2.907074      29.13431 
1 1 1 -11 10 6  o 184.9721 8.266615  103.1423       9.100807  106.7054       13.64802  100.2893       12.21230  187.7558 12.15430 182.1884 11.20806 5.567413       16.53323 
1 1 1 -11 10 7  o 165.4743 8.408725  82.20074       8.190430  86.76166       12.91413  79.13170       10.59357  169.1264 12.76755 161.8223 10.94606 7.304092       16.81745 
1 1 1 -11 10 8  o 232.2301 9.096122  163.1276       12.59721  172.5353       18.69634  155.3057       17.04784  238.2644 13.12052 226.1959 12.60197 12.06850       18.19224 
1 1 1 -11 10 9  o 230.8994 8.984611  161.3669       12.37165  171.3692       18.36290  153.0529       16.74159  237.3538 12.93596 224.4451 12.47212 12.90874       17.96922 
1 1 1 -11 10 10 o 50.68318 11.19954  8.087890       3.304344  0.000000       0.000000  8.087890       3.304344  ?        ?        50.68318 11.19954 ?              ?        
1 1 1 -11 10 11 o 216.2996 11.71640  142.2751       15.15641  0.000000       0.000000  142.2751       15.15641  ?        ?        216.2996 11.71640 ?              ?        
1 1 1 -11 10 12 o 60.76411 10.18516  10.77453       3.082945  13.48069       6.901329  10.09986       3.445883  64.70733 17.43884 56.82089 10.52789 7.886436       20.37032 
1 1 1 -11 10 13 o 114.9750 6.596366  39.94445       4.528402  41.67396       6.639284  38.43997       6.192310  117.2748 9.466079 112.6752 9.189209 4.599640       13.19273 
1 1 1 -11 10 14 o 80.40149 8.626346  19.56317       4.147986  19.56317       4.147986  0.000000       0.000000  80.40149 8.626346 ?        ?        ?              ?        
1 1 1 -11 10 15 o 155.2362 6.910161  73.28738       6.410167  72.88729       9.239712  73.65864       8.900493  154.7720 9.982048 155.7004 9.558243 -0.9283600     13.82032 
1 1 1 -11 10 16 o 58.85400 12.88433  11.07665       4.409307  11.07665       4.409307  0.000000       0.000000  58.85400 12.88433 ?        ?        ?              ?        
1 1 1 -11 10 17 o 136.6553 8.746484  56.73684       7.148360  0.000000       0.000000  56.73684       7.148360  ?        ?        136.6553 8.746484 ?              ?        
1 1 1 -11 10 18 o 183.1782 10.33098  102.7799       11.31779  102.7799       11.31779  0.000000       0.000000  183.1782 10.33098 ?        ?        ?              ?        
1 1 1 -11 10 19 o 35.86681 7.591855  4.045294       1.577736  4.045294       1.577736  0.000000       0.000000  35.86681 7.591855 ?        ?        ?              ?        
1 1 1 -11 10 20 o 163.8813 10.66636  82.75945       10.45422  82.75945       10.45422  0.000000       0.000000  163.8813 10.66636 ?        ?        ?              ?        
1 1 1 -11 10 21 o 45.95054 13.66476  6.778275       4.031797  6.778275       4.031797  0.000000       0.000000  45.95054 13.66476 ?        ?        ?              ?        
1 1 1 -11 10 22 o 95.88701 11.12484  28.57566       6.379695  28.57566       6.379695  0.000000       0.000000  95.88701 11.12484 ?        ?        ?              ?        
1 1 1 -11 10 23 o 56.48672 15.39414  10.70947       5.342587  10.70947       5.342587  0.000000       0.000000  56.48672 15.39414 ?        ?        ?              ?        
1 1 1 -11 10 24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 10 25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 10 26 o 106.6923 12.32070  37.35312       7.861670  37.35312       7.861670  0.000000       0.000000  106.6923 12.32070 ?        ?        ?              ?        
1 1 1 -11 10 27 o 52.99444 16.42980  10.59720       5.747111  10.59720       5.747111  0.000000       0.000000  52.99444 16.42980 ?        ?        ?              ?        
1 1 1 -11 10 28 o 91.66611 13.06839  29.49448       7.164359  29.49448       7.164359  0.000000       0.000000  91.66611 13.06839 ?        ?        ?              ?        
1 1 1 -11 11 1  o 507.0492 16.28218  809.4838       49.33775  782.4323       70.20217  835.8853       69.35379  498.0749 23.56729 516.0234 22.47266 -17.94852      32.56436 
1 1 1 -11 11 2  o 249.4272 9.734776  190.8100       14.41813  169.8992       20.77796  210.2300       20.02360  235.8230 14.73229 263.0314 12.72882 -27.20842      19.46955 
1 1 1 -11 11 3  o 52.40852 10.88375  8.769875       4.128300  0.8694888      6.868932  13.23729       5.165274  40.08539 16.86196 64.73166 13.76584 -24.64627      21.76750 
1 1 1 -11 11 4  o 296.3528 15.24044  269.0282       27.01175  269.0282       27.01175  0.000000       0.000000  296.3528 15.24044 ?        ?        ?              ?        
1 1 1 -11 11 5  o 47.87576 16.15720  6.631834       5.488394  6.631834       5.488394  0.000000       0.000000  47.87576 16.15720 ?        ?        ?              ?        
1 1 1 -11 11 6  o 254.8638 13.22031  198.1349       20.15097  0.000000       0.000000  198.1349       20.15097  ?        ?        254.8638 13.22031 ?              ?        
1 1 1 -11 11 7  o 140.8670 8.342100  60.91647       6.871194  57.36374       10.73726  63.38044       8.941911  137.0833 13.09673 144.6507 10.33626 -7.567444      16.68420 
1 1 1 -11 11 8  o 181.7174 8.150681  99.65511       8.815396  108.4418       13.28813  92.74834       11.78117  188.7498 11.77148 174.6850 11.27682 14.06474       16.30136 
1 1 1 -11 11 9  o 255.5585 9.424389  198.8713       14.36038  219.1452       21.26889  181.8858       19.46773  267.4708 13.29604 243.6463 13.36008 23.82448       18.84878 
1 1 1 -11 11 10 o 219.7174 8.698906  145.8107       11.36178  167.4323       17.17432  128.9832       15.15116  234.0405 12.26994 205.3943 12.33420 28.64618       17.39781 
1 1 1 -11 11 11 o 342.7165 11.64476  365.5889       23.83525  378.8223       34.82507  353.9269       32.69221  348.3260 16.71705 337.1071 16.21549 11.21893       23.28953 
1 1 1 -11 11 12 o 40.35756 8.554545  4.149007       2.317205  8.285626       3.847089  1.793780       2.902858  50.97018 12.67391 29.74494 11.49317 21.22525       17.10909 
1 1 1 -11 11 13 o 165.4956 7.279866  83.37641       7.199746  88.07298       10.36678  79.00041       10.00672  170.0226 10.19509 160.9686 10.39452 9.053970       14.55973 
1 1 1 -11 11 14 o 132.4636 6.428173  53.36439       5.057907  45.61347       7.046123  61.60389       7.264809  122.4036 9.625200 142.5235 8.522977 -20.11996      12.85635 
1 1 1 -11 11 15 o 78.10384 8.618445  18.52683       4.025758  18.52683       4.025758  0.000000       0.000000  78.10384 8.618445 ?        ?        ?              ?        
1 1 1 -11 11 16 o 36.54476 12.23089  3.928057       3.144803  3.928057       3.144803  0.000000       0.000000  36.54476 12.23089 ?        ?        ?              ?        
1 1 1 -11 11 17 o 38.85316 13.55307  4.302206       3.870445  4.302206       3.870445  0.000000       0.000000  38.85316 13.55307 ?        ?        ?              ?        
1 1 1 -11 11 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 11 19 o 109.6999 10.34038  37.07034       6.784049  37.07034       6.784049  0.000000       0.000000  109.6999 10.34038 ?        ?        ?              ?        
1 1 1 -11 11 20 o 154.3871 9.883305  73.39576       9.125556  73.39576       9.125556  0.000000       0.000000  154.3871 9.883305 ?        ?        ?              ?        
1 1 1 -11 11 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 11 22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 11 23 o 81.87629 13.14131  21.62746       6.434918  21.62746       6.434918  0.000000       0.000000  81.87629 13.14131 ?        ?        ?              ?        
1 1 1 -11 11 24 o 47.07215 15.91917  7.441710       5.327981  7.441710       5.327981  0.000000       0.000000  47.07215 15.91917 ?        ?        ?              ?        
1 1 1 -11 11 25 o 54.76262 16.16657  10.93078       5.659508  10.93078       5.659508  0.000000       0.000000  54.76262 16.16657 ?        ?        ?              ?        
1 1 1 -11 11 26 o 37.52897 14.86667  3.975256       4.959037  3.975256       4.959037  0.000000       0.000000  37.52897 14.86667 ?        ?        ?              ?        
1 1 1 -11 11 27 o 96.61139 12.81763  32.76221       7.405975  32.76221       7.405975  0.000000       0.000000  96.61139 12.81763 ?        ?        ?              ?        
1 1 1 -11 12 1  o 85.92876 9.622439  22.49374       4.792342  27.33899       7.345280  18.90255       6.323670  94.53413 12.99192 77.32337 14.19772 17.21076       19.24488 
1 1 1 -11 12 2  o 31.70742 9.996157  -1.559421      3.625204  -2.384307      6.393877  -1.168616      4.400956  34.18712 15.28073 29.22772 12.89154 4.959400       19.99231 
1 1 1 -11 12 3  o 114.0177 8.521763  40.55153       5.673875  33.53456       8.467425  46.26979       7.643780  104.5658 13.53990 123.4696 10.35147 -18.90377      17.04353 
1 1 1 -11 12 4  o 33.50082 13.63668  1.447966       4.293422  0.000000       0.000000  1.447966       4.293422  ?        ?        33.50082 13.63668 ?              ?        
1 1 1 -11 12 5  o 335.1334 11.52441  348.8376       23.08309  353.7351       33.34493  344.3311       31.98627  337.2063 16.53438 333.0605 16.05810 4.145721       23.04883 
1 1 1 -11 12 6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 12 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 12 8  o 36.67855 12.96903  3.650408       3.552023  0.000000       0.000000  3.650408       3.552023  ?        ?        36.67855 12.96903 ?              ?        
1 1 1 -11 12 9  o 45.78376 12.82924  6.633893       3.653563  0.000000       0.000000  6.633893       3.653563  ?        ?        45.78376 12.82924 ?              ?        
1 1 1 -11 12 10 o 266.9117 9.807846  219.5695       15.60989  233.3869       23.19031  208.1223       21.10780  274.3813 14.13207 259.4420 13.60368 14.93927       19.61569 
1 1 1 -11 12 11 o 210.1837 7.194209  136.0921       8.590709  139.2505       10.68303  130.3121       14.45195  214.3517 8.333376 206.0157 11.72951 8.336060       14.38842 
1 1 1 -11 12 12 o 170.5568 6.526968  89.13399       6.443959  91.10989       8.202198  85.94780       10.41555  173.4359 7.907606 167.6778 10.38629 5.758087       13.05394 
1 1 1 -11 12 13 o 246.4616 8.998278  188.0088       13.24564  201.4332       18.96091  175.2132       18.51148  255.2509 12.42069 237.6724 13.02315 17.57851       17.99656 
1 1 1 -11 12 14 o 116.5212 8.274836  41.25081       5.766479  41.25081       5.766479  0.000000       0.000000  116.5212 8.274836 ?        ?        ?              ?        
1 1 1 -11 12 15 f 197.9961 11.44307  121.0587       13.55020  121.0587       13.55020  0.000000       0.000000  197.9961 11.44307 ?        ?        ?              ?        
1 1 1 -11 12 16 o 88.78365 9.398190  24.12388       4.990264  24.12388       4.990264  0.000000       0.000000  88.78365 9.398190 ?        ?        ?              ?        
1 1 1 -11 12 17 o 109.2651 8.539079  36.43562       5.580057  36.43562       5.580057  0.000000       0.000000  109.2651 8.539079 ?        ?        ?              ?        
1 1 1 -11 12 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 12 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 12 20 o 55.70507 14.34870  10.35127       4.809534  10.35127       4.809534  0.000000       0.000000  55.70507 14.34870 ?        ?        ?              ?        
1 1 1 -11 12 21 o 61.81299 16.65573  13.23623       6.296110  13.23623       6.296110  0.000000       0.000000  61.81299 16.65573 ?        ?        ?              ?        
1 1 1 -11 12 22 o 49.73204 15.88605  8.426002       5.334682  8.426002       5.334682  0.000000       0.000000  49.73204 15.88605 ?        ?        ?              ?        
1 1 1 -11 12 23 o 70.38340 15.23425  17.39021       6.226631  17.39021       6.226631  0.000000       0.000000  70.38340 15.23425 ?        ?        ?              ?        
1 1 1 -11 12 24 o 83.29878 13.11330  23.47837       6.532762  23.47837       6.532762  0.000000       0.000000  83.29878 13.11330 ?        ?        ?              ?        
1 1 1 -11 12 25 o 42.18231 15.18983  6.304479       4.893885  6.304479       4.893885  0.000000       0.000000  42.18231 15.18983 ?        ?        ?              ?        
1 1 1 -11 12 26 o 83.30315 12.48886  24.40256       6.222006  24.40256       6.222006  0.000000       0.000000  83.30315 12.48886 ?        ?        ?              ?        
1 1 1 -11 13 1  o 152.9974 8.466027  72.23957       7.659180  68.08070       11.52719  75.52702       10.24862  148.7045 12.96144 157.2903 10.89475 -8.585785      16.93205 
1 1 1 -11 13 2  o 125.5174 8.766527  50.01588       6.345959  39.23793       9.588983  58.41493       8.464855  112.5439 14.24637 138.4909 10.22003 -25.94698      17.53305 
1 1 1 -11 13 3  o 101.2057 8.417599  30.98090       5.019017  33.83574       7.933709  29.07602       6.480641  104.8781 12.64868 97.53334 11.11012 7.344727       16.83520 
1 1 1 -11 13 4  o 125.3046 8.490771  48.24457       6.210739  47.91180       9.893611  48.46098       7.978718  124.5895 13.27783 126.0196 10.58641 -1.430122      16.98154 
1 1 1 -11 13 5  f 166.9480 8.140723  84.65514       8.087753  93.23504       12.20305  77.93410       10.80055  174.3578 11.70256 159.5382 11.31970 14.81958       16.28145 
1 1 1 -11 13 6  o 210.1642 11.90464  135.6804       14.96309  0.000000       0.000000  135.6804       14.96309  ?        ?        210.1642 11.90464 ?              ?        
1 1 1 -11 13 7  o 63.55678 9.332323  11.41034       3.506465  20.90779       5.851856  6.090086       4.379822  82.47016 11.86453 44.64340 14.40840 37.82676       18.66465 
1 1 1 -11 13 8  o 66.95647 13.37012  14.34634       5.166502  0.000000       0.000000  14.34634       5.166502  ?        ?        66.95647 13.37012 ?              ?        
1 1 1 -11 13 9  o 86.99751 7.624493  22.91598       3.967017  22.91598       3.967017  0.000000       0.000000  86.99751 7.624493 ?        ?        ?              ?        
1 1 1 -11 13 10 o 57.97247 8.145935  9.914829       2.746743  15.78165       4.408123  6.191186       3.511854  71.79859 10.26577 44.14635 12.65065 27.65224       16.29187 
1 1 1 -11 13 11 o 23.06964 7.221098  -0.7610201     1.949098  -2.982702      3.453559  0.2773717      2.361057  22.62228 10.52559 23.51700 9.888837 -0.8947144     14.44220 
1 1 1 -11 13 12 o 109.6801 6.012825  37.13135       3.840188  39.18917       4.984345  34.12573       6.023817  113.7212 7.328589 105.6390 9.534569 8.082153       12.02565 
1 1 1 -11 13 13 o 103.4842 6.315147  33.41050       3.817343  39.07214       5.210051  26.84843       5.609083  113.4358 7.679720 93.53253 10.02727 19.90330       12.63029 
1 1 1 -11 13 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 13 15 o 35.95953 8.895617  3.741122       2.074419  1.957280       4.932325  4.124462       2.286474  35.82798 14.60369 36.09107 10.16170 -0.2630959     17.79123 
1 1 1 -11 13 16 o 137.2734 11.25466  58.56252       9.239853  58.56252       9.239853  0.000000       0.000000  137.2734 11.25466 ?        ?        ?              ?        
1 1 1 -11 13 17 o 29.91286 12.19051  1.290049       3.436162  1.290049       3.436162  0.000000       0.000000  29.91286 12.19051 ?        ?        ?              ?        
1 1 1 -11 13 18 o 46.94186 13.94178  7.222056       4.198912  7.222056       4.198912  0.000000       0.000000  46.94186 13.94178 ?        ?        ?              ?        
1 1 1 -11 13 19 o 147.8949 11.41165  69.05898       10.09364  69.05898       10.09364  0.000000       0.000000  147.8949 11.41165 ?        ?        ?              ?        
1 1 1 -11 13 20 o 66.69601 14.10309  15.04782       5.449659  15.04782       5.449659  0.000000       0.000000  66.69601 14.10309 ?        ?        ?              ?        
1 1 1 -11 13 21 o 30.78308 13.63206  -0.5396625     4.969541  -0.5396625     4.969541  0.000000       0.000000  30.78308 13.63206 ?        ?        ?              ?        
1 1 1 -11 13 22 o 24.43302 11.70452  -5.566062      4.888280  -5.566062      4.888280  0.000000       0.000000  24.43302 11.70452 ?        ?        ?              ?        
1 1 1 -11 13 23 o 91.57832 12.68843  28.61646       6.949391  28.61646       6.949391  0.000000       0.000000  91.57832 12.68843 ?        ?        ?              ?        
1 1 1 -11 13 24 o 29.61461 12.96718  0.5867130      4.379847  0.5867130      4.379847  0.000000       0.000000  29.61461 12.96718 ?        ?        ?              ?        
1 1 1 -11 14 1  o 68.48357 14.07529  15.11660       5.572178  0.000000       0.000000  15.11660       5.572178  ?        ?        68.48357 14.07529 ?              ?        
1 1 1 -11 14 2  o 67.29931 10.77692  15.30281       4.337652  10.07977       6.742951  18.99003       5.665503  56.16908 17.85155 78.42953 12.07849 -22.26046      21.55383 
1 1 1 -11 14 3  o 36.04507 10.39690  1.831942       3.419576  2.194397       5.709145  1.629157       4.270330  38.54636 15.71169 33.54377 13.62074 5.002590       20.79379 
1 1 1 -11 14 4  o 142.8040 8.778633  65.24443       7.223251  51.04677       10.91294  76.31439       9.636216  127.7188 14.28699 157.8893 10.20487 -30.17056      17.55727 
1 1 1 -11 14 5  o 68.96970 10.44539  14.72693       4.043540  18.42026       6.853811  12.75509       5.007943  75.10821 15.76061 62.83118 13.71231 12.27702       20.89077 
1 1 1 -11 14 6  o 48.69880 10.12002  6.522089       2.928600  10.82313       5.552400  4.864348       3.447085  57.52543 15.70028 39.87217 12.77343 17.65326       20.24004 
1 1 1 -11 14 7  o 68.17934 9.780491  14.22566       3.988042  14.22566       3.988042  0.000000       0.000000  68.17934 9.780491 ?        ?        ?              ?        
1 1 1 -11 14 8  o 103.1208 7.634382  32.26631       4.708326  32.26631       4.708326  0.000000       0.000000  103.1208 7.634382 ?        ?        ?              ?        
1 1 1 -11 14 9  o 200.7852 7.119544  123.7872       8.206504  123.9221       10.27342  123.5494       13.64148  201.6718 8.517727 199.8987 11.41052 1.773087       14.23909 
1 1 1 -11 14 10 f 133.9751 9.544827  54.99620       7.647832  0.000000       0.000000  54.99620       7.647832  ?        ?        133.9751 9.544827 ?              ?        
1 1 1 -11 14 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 14 12 o 84.44118 7.494549  22.65812       3.604701  19.61733       5.834959  24.53490       4.584071  79.25655 12.30995 89.62581 8.552083 -10.36926      14.98910 
1 1 1 -11 14 13 o 40.75626 9.374771  5.316297       2.550950  2.851989       5.065855  6.153448       2.952619  37.81039 15.01081 43.70214 11.23481 -5.891750      18.74954 
1 1 1 -11 14 14 o 61.54996 7.577885  12.25273       2.617686  10.64533       4.163988  13.30306       3.365978  57.19197 12.52102 65.90794 8.539397 -8.715977      15.15577 
1 1 1 -11 14 15 o 68.76335 10.51586  14.70279       4.324623  14.70279       4.324623  0.000000       0.000000  68.76335 10.51586 ?        ?        ?              ?        
1 1 1 -11 14 16 o 98.08193 8.462108  29.58946       4.963795  29.58946       4.963795  0.000000       0.000000  98.08193 8.462108 ?        ?        ?              ?        
1 1 1 -11 14 17 o 117.7206 11.76723  44.02672       8.284623  44.02672       8.284623  0.000000       0.000000  117.7206 11.76723 ?        ?        ?              ?        
1 1 1 -11 14 18 o 37.59984 14.18986  3.842730       4.356899  3.842730       4.356899  0.000000       0.000000  37.59984 14.18986 ?        ?        ?              ?        
1 1 1 -11 14 19 o 85.74399 10.48326  23.44828       5.375840  23.44828       5.375840  0.000000       0.000000  85.74399 10.48326 ?        ?        ?              ?        
1 1 1 -11 14 20 o 49.00024 14.67937  8.543314       4.640090  8.543314       4.640090  0.000000       0.000000  49.00024 14.67937 ?        ?        ?              ?        
1 1 1 -11 14 21 f 31.13814 13.59922  0.5710599      4.789742  0.5710599      4.789742  0.000000       0.000000  31.13814 13.59922 ?        ?        ?              ?        
1 1 1 -11 14 22 o 22.70298 10.99236  -5.868744      4.591897  -5.868744      4.591897  0.000000       0.000000  22.70298 10.99236 ?        ?        ?              ?        
1 1 1 -11 15 1  o 97.73759 14.01844  30.07610       8.194221  30.07610       8.194221  0.000000       0.000000  97.73759 14.01844 ?        ?        ?              ?        
1 1 1 -11 15 2  f 31.68408 14.30379  -2.431007      5.759849  -2.431007      5.759849  0.000000       0.000000  31.68408 14.30379 ?        ?        ?              ?        
1 1 1 -11 15 3  o 129.2711 10.40767  51.44572       8.046396  0.000000       0.000000  51.44572       8.046396  ?        ?        129.2711 10.40767 ?              ?        
1 1 1 -11 15 4  o 170.0096 8.674392  91.04491       8.650454  83.67535       13.25344  96.51454       11.41792  163.1827 13.58026 176.8365 10.79615 -13.65381      17.34878 
1 1 1 -11 15 5  o 86.65332 8.645358  21.83122       4.262953  28.69724       7.585016  18.66112       5.153961  95.63681 13.26127 77.66983 11.09539 17.96698       17.29072 
1 1 1 -11 15 6  o 82.25423 9.512694  22.21929       4.206954  19.70070       7.262108  23.49142       5.161191  77.08150 16.26438 87.42696 9.870934 -10.34546      19.02539 
1 1 1 -11 15 7  o 133.2573 8.110847  55.12099       6.294473  55.20363       10.10526  55.06860       8.046020  132.7700 12.72628 133.7446 10.05909 -0.9745636     16.22169 
1 1 1 -11 15 8  o 60.91955 8.666527  11.95988       3.047760  11.56028       4.264726  12.37700       4.357125  59.83427 12.32794 62.00482 12.18428 -2.170547      17.33305 
1 1 1 -11 15 9  o 55.31626 9.798144  10.28170       3.115471  8.929872       5.505075  10.91866       3.778823  52.23177 16.06146 58.40076 11.22693 -6.168991      19.59629 
1 1 1 -11 15 10 o 45.81775 12.05159  6.811749       3.346619  6.811749       3.346619  0.000000       0.000000  45.81775 12.05159 ?        ?        ?              ?        
1 1 1 -11 15 11 o 84.80074 6.726653  22.11444       3.392180  25.51715       4.936172  19.06950       4.669464  91.08388 9.061550 78.51760 9.943830 12.56628       13.45331 
1 1 1 -11 15 12 o 51.80601 16.06312  8.913873       5.493272  8.913873       5.493272  0.000000       0.000000  51.80601 16.06312 ?        ?        ?              ?        
1 1 1 -11 15 13 o 49.96282 13.25158  8.279402       4.024533  8.279402       4.024533  0.000000       0.000000  49.96282 13.25158 ?        ?        ?              ?        
1 1 1 -11 15 14 o 52.15612 16.36826  9.239908       5.684605  9.239908       5.684605  0.000000       0.000000  52.15612 16.36826 ?        ?        ?              ?        
1 1 1 -11 15 15 o 52.13839 16.49837  9.377374       5.764273  9.377374       5.764273  0.000000       0.000000  52.13839 16.49837 ?        ?        ?              ?        
1 1 1 -11 15 16 o 63.79675 15.61591  14.32858       5.909984  14.32858       5.909984  0.000000       0.000000  63.79675 15.61591 ?        ?        ?              ?        
1 1 1 -11 15 17 o 53.74974 13.93196  10.08831       4.515452  10.08831       4.515452  0.000000       0.000000  53.74974 13.93196 ?        ?        ?              ?        
1 1 1 -11 15 18 f 117.4830 9.019731  43.87859       6.337458  43.87859       6.337458  0.000000       0.000000  117.4830 9.019731 ?        ?        ?              ?        
1 1 1 -11 15 19 o 25.37598 11.65865  -1.835379      4.045312  -1.835379      4.045312  0.000000       0.000000  25.37598 11.65865 ?        ?        ?              ?        
1 1 1 -11 15 20 o 47.48581 16.04193  8.817068       5.410415  8.817068       5.410415  0.000000       0.000000  47.48581 16.04193 ?        ?        ?              ?        
1 1 1 -11 16 1  o 69.88692 10.34551  19.22453       4.294092  5.970768       7.341699  26.11623       5.294080  47.72038 18.32066 92.05347 9.616212 -44.33309      20.69101 
1 1 1 -11 16 2  o 134.0512 8.588498  55.83311       6.695254  58.75149       10.91306  54.07166       8.478353  136.1486 13.40253 131.9539 10.74343 4.194778       17.17700 
1 1 1 -11 16 3  o 169.1082 8.562082  88.45740       8.543703  97.61615       13.44234  82.25006       11.06649  175.8921 12.77858 162.3243 11.39934 13.56773       17.12416 
1 1 1 -11 16 4  f 77.62720 10.33575  18.68175       4.798465  18.68175       4.798465  0.000000       0.000000  77.62720 10.33575 ?        ?        ?              ?        
1 1 1 -11 16 5  f 92.72298 8.201475  26.68330       4.524142  29.39836       6.840459  24.57224       6.031777  96.79767 11.81610 88.64829 11.37702 8.149376       16.40295 
1 1 1 -11 16 6  o 103.4831 7.336315  33.09289       4.524883  37.10274       6.661230  29.65738       6.165757  109.3417 10.18643 97.62444 10.56043 11.71730       14.67263 
1 1 1 -11 16 7  o 35.98482 9.124790  3.575449       2.456776  4.123235       3.881187  3.209218       3.173494  37.93507 13.54125 34.03456 12.23445 3.900513       18.24958 
1 1 1 -11 16 8  o 161.3661 6.966603  82.23196       6.528561  87.73588       8.480119  74.22287       10.22957  168.9326 8.393484 153.7995 11.12132 15.13301       13.93321 
1 1 1 -11 16 9  o 102.6501 7.054276  33.90468       4.174294  39.63028       5.574785  26.59760       6.297807  113.5121 8.211825 91.78819 11.47245 21.72390       14.10855 
1 1 1 -11 16 10 o 87.33290 7.893955  24.00896       3.997810  24.46325       6.509234  23.73380       5.065844  87.42406 12.44952 87.24174 9.709148 0.1823120      15.78791 
1 1 1 -11 16 11 o 43.74344 8.629247  5.562170       2.705206  11.01607       4.014327  1.024961       3.661455  57.76663 12.01120 29.72024 12.39301 28.04639       17.25849 
1 1 1 -11 16 12 o 51.50000 8.328149  8.668612       2.768050  14.20441       3.992640  3.545352       3.840992  67.15378 9.941305 35.84623 13.36423 31.30755       16.65630 
1 1 1 -11 16 13 o 115.7145 8.795440  41.89937       6.086838  41.89937       6.086838  0.000000       0.000000  115.7145 8.795440 ?        ?        ?              ?        
1 1 1 -11 16 14 o 93.31745 12.27212  28.69279       6.849024  28.69279       6.849024  0.000000       0.000000  93.31745 12.27212 ?        ?        ?              ?        
1 1 1 -11 16 15 o 57.19529 12.79836  11.34916       4.268486  11.34916       4.268486  0.000000       0.000000  57.19529 12.79836 ?        ?        ?              ?        
1 1 1 -11 16 16 o 37.66827 15.08351  3.939548       5.158167  3.939548       5.158167  0.000000       0.000000  37.66827 15.08351 ?        ?        ?              ?        
1 1 1 -11 16 17 o 49.19064 12.98161  8.753525       3.874751  8.753525       3.874751  0.000000       0.000000  49.19064 12.98161 ?        ?        ?              ?        
1 1 1 -11 16 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 17 1  o 53.98792 8.794983  9.086540       2.761866  6.556293       3.500499  13.25908       4.495199  44.50219 12.58850 63.47363 12.28563 -18.97144      17.58997 
1 1 1 -11 17 2  o 32.52999 9.040395  2.285465       2.587315  1.590167       3.815690  2.877238       3.520181  31.41132 12.82874 33.64866 12.74121 -2.237339      18.08079 
1 1 1 -11 17 3  o 68.91292 8.330362  15.32761       3.338002  15.21911       4.484084  15.46247       4.999091  69.40467 10.80286 68.42117 12.68377 0.9834976      16.66072 
1 1 1 -11 17 4  o 63.95243 11.35162  14.34966       4.182508  13.72115       7.263563  14.66143       5.115742  61.72476 18.33788 66.18009 13.38503 -4.455330      22.70323 
1 1 1 -11 17 5  o 29.43219 8.090020  1.001919       2.421932  -4.552920      4.074689  4.036501       3.011675  22.89269 10.88890 35.97168 11.96769 -13.07898      16.18004 
1 1 1 -11 17 6  o 48.76376 13.05748  8.031579       3.883996  8.031579       3.883996  0.000000       0.000000  48.76376 13.05748 ?        ?        ?              ?        
1 1 1 -11 17 7  o 103.4216 8.526175  33.30174       5.273655  33.30174       5.273655  0.000000       0.000000  103.4216 8.526175 ?        ?        ?              ?        
1 1 1 -11 17 8  o 43.76524 9.784726  6.527999       2.891455  5.260935       4.555924  7.382579       3.741566  40.94230 14.66517 46.58819 12.95748 -5.645885      19.56945 
1 1 1 -11 17 9  o 106.1579 7.374727  35.88109       4.664289  38.32688       6.975963  33.90366       6.272563  109.2432 10.67735 103.0727 10.17549 6.170532       14.74945 
1 1 1 -11 17 10 o 79.16788 6.636335  19.89219       3.133799  18.05240       4.365560  21.84816       4.501279  75.23458 9.702332 83.10118 9.056960 -7.866600      13.27267 
1 1 1 -11 17 11 o 76.07591 8.110588  19.64725       3.480989  23.81639       4.808740  15.05745       5.045515  86.38377 9.307923 65.76806 13.28492 20.61571       16.22118 
1 1 1 -11 17 12 o 80.24036 9.898331  20.86780       4.750082  20.86780       4.750082  0.000000       0.000000  80.24036 9.898331 ?        ?        ?              ?        
1 1 1 -11 17 13 o 41.70617 13.63555  6.196845       3.915881  6.196845       3.915881  0.000000       0.000000  41.70617 13.63555 ?        ?        ?              ?        
1 1 1 -11 17 14 o 66.14857 17.40764  17.81375       6.980099  17.81375       6.980099  0.000000       0.000000  66.14857 17.40764 ?        ?        ?              ?        
1 1 1 -11 17 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 18 1  o 47.59100 9.238305  7.976033       2.802797  5.528227       4.040886  10.24547       3.890875  40.54988 13.86291 54.63211 12.21495 -14.08223      18.47661 
1 1 1 -11 18 2  o 51.04632 9.752362  9.355747       3.232227  12.87117       4.479084  5.535982       4.668943  61.09593 12.67380 40.99671 14.82596 20.09922       19.50472 
1 1 1 -11 18 3  o 102.7303 7.079765  34.68472       4.211943  37.48508       5.489024  30.67469       6.568419  108.9681 8.422665 96.49261 11.38205 12.47546       14.15953 
1 1 1 -11 18 4  o 25.81794 8.142233  -1.623874      2.679718  -4.467902      3.720812  1.440954       3.862549  21.24233 10.18543 30.39356 12.70594 -9.151228      16.28447 
1 1 1 -11 18 5  o 34.38936 9.297935  3.312750       2.851199  -2.939078      5.958961  5.168975       3.247000  29.84976 13.86758 38.92895 12.38937 -9.079189      18.59587 
1 1 1 -11 18 6  o 33.21154 13.30607  2.706453       4.016486  2.706453       4.016486  0.000000       0.000000  33.21154 13.30607 ?        ?        ?              ?        
1 1 1 -11 18 7  o 20.01211 6.592221  -2.158609      1.958196  -6.328434      3.627213  -0.4434111     2.326329  19.03518 9.336282 20.98904 9.309315 -1.953857      13.18444 
1 1 1 -11 18 8  o 65.70819 9.639523  15.27972       3.529414  16.67411       5.967982  14.52974       4.376837  66.54949 15.31285 64.86690 11.71316 1.682594       19.27905 
1 1 1 -11 18 9  o 44.58051 12.33653  7.118952       3.400577  7.118952       3.400577  0.000000       0.000000  44.58051 12.33653 ?        ?        ?              ?        
1 1 1 -11 18 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -11 18 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  1  o 512.4662 47.90183  893.9708       139.6665  896.7320       197.8352  891.2272       197.2029  513.3005 67.72382 511.6320 67.76302 -0.000000      0.000000 
1 1 1 -10 0  2  o 160.4230 13.29985  80.62122       12.29794  80.03017       17.50770  81.19688       17.27840  159.7290 19.04186 161.1170 18.57287 -0.000000      0.000000 
1 1 1 -10 0  3  o 53.11078 5.711897  8.726356       1.623769  8.052168       2.005469  10.00955       2.766759  50.45594 7.037729 55.76562 8.998524 -0.000000      0.000000 
1 1 1 -10 0  4  o 319.1909 28.60081  328.8563       52.06818  347.3650       73.70824  310.4205       73.56302  329.4147 38.82935 308.9671 42.00364 -0.000000      0.000000 
1 1 1 -10 0  5  o 192.0861 22.99422  116.1197       25.41458  116.1197       25.41458  0.000000       0.000000  192.0861 22.99422 192.0861 22.99422 -0.000000      0.000000 
1 1 1 -10 0  6  o 256.2609 31.09900  208.4133       45.79306  208.4133       45.79306  0.000000       0.000000  256.2609 31.09900 256.2609 31.09900 -0.000000      0.000000 
1 1 1 -10 0  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  12 o 931.5352 142.1414  3333.586       737.1711  0.000000       0.000000  3333.586       737.1711  931.5352 142.1414 931.5352 142.1414 -0.000000      0.000000 
1 1 1 -10 0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  18 o 394.3489 17.30034  472.1201       40.62332  0.000000       0.000000  472.1201       40.62332  394.3489 17.30034 394.3489 17.30034 -0.000000      0.000000 
1 1 1 -10 0  19 o 490.7909 21.13433  736.5400       61.77253  0.000000       0.000000  736.5400       61.77253  490.7909 21.13433 490.7909 21.13433 -0.000000      0.000000 
1 1 1 -10 0  20 f 130.4988 9.253796  51.88887       7.138825  0.000000       0.000000  51.88887       7.138825  130.4988 9.253796 130.4988 9.253796 -0.000000      0.000000 
1 1 1 -10 0  21 o 31.42302 13.90499  4.286791       2.752473  0.000000       0.000000  4.286791       2.752473  31.42302 13.90499 31.42302 13.90499 -0.000000      0.000000 
1 1 1 -10 0  22 o 431.9011 19.17580  575.0674       49.30957  0.000000       0.000000  575.0674       49.30957  431.9011 19.17580 431.9011 19.17580 -0.000000      0.000000 
1 1 1 -10 0  23 o 254.2276 12.78221  197.2321       19.32247  0.000000       0.000000  197.2321       19.32247  254.2276 12.78221 254.2276 12.78221 -0.000000      0.000000 
1 1 1 -10 0  24 o 140.0121 9.896178  60.01006       8.191559  0.000000       0.000000  60.01006       8.191559  140.0121 9.896178 140.0121 9.896178 -0.000000      0.000000 
1 1 1 -10 0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  26 o 270.5668 13.79703  225.4980       22.19328  0.000000       0.000000  225.4980       22.19328  270.5668 13.79703 270.5668 13.79703 -0.000000      0.000000 
1 1 1 -10 0  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  28 o 24.73265 14.86048  2.003170       3.963119  0.000000       0.000000  2.003170       3.963119  24.73265 14.86048 24.73265 14.86048 -0.000000      0.000000 
1 1 1 -10 0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 0  31 o 29.10516 16.68034  3.661214       4.603763  0.000000       0.000000  3.661214       4.603763  29.10516 16.68034 29.10516 16.68034 -0.000000      0.000000 
1 1 1 -10 0  32 o 35.34363 17.53308  6.067736       4.474021  0.000000       0.000000  6.067736       4.474021  35.34363 17.53308 35.34363 17.53308 -0.000000      0.000000 
1 1 1 -10 0  33 o 92.42203 13.47475  28.99053       6.985778  0.000000       0.000000  28.99053       6.985778  92.42203 13.47475 92.42203 13.47475 -0.000000      0.000000 
1 1 1 -10 0  34 o 17.93219 12.18969  -1.478127      3.967590  0.000000       0.000000  -1.478127      3.967590  17.93219 12.18969 17.93219 12.18969 -0.000000      0.000000 
1 1 1 -10 1  1  o 307.2317 27.39112  308.3219       46.44202  275.5014       80.38883  324.7635       56.89773  290.7396 46.23227 323.7238 29.38827 -32.98419      54.78224 
1 1 1 -10 1  2  f 508.9811 33.20082  846.7700       101.0268  872.3259       143.0258  821.3228       142.7216  517.3083 46.22942 500.6539 47.66569 16.65448       66.40163 
1 1 1 -10 1  3  o 123.7921 8.028684  43.73050       5.689996  38.59753       6.943722  54.22249       9.927443  113.3600 10.24203 134.2242 12.36688 -20.86419      16.05737 
1 1 1 -10 1  4  o 360.3302 29.19135  402.0857       62.90732  402.0857       62.90732  0.000000       0.000000  360.3302 29.19135 ?        ?        ?              ?        
1 1 1 -10 1  5  o 191.8897 12.31718  108.8207       13.46963  103.1042       16.50205  120.2323       23.31541  184.8361 14.92811 198.9433 19.59600 -14.10715      24.63436 
1 1 1 -10 1  6  o 408.7484 33.34711  521.7290       81.51933  521.7290       81.51933  0.000000       0.000000  408.7484 33.34711 ?        ?        ?              ?        
1 1 1 -10 1  7  o 159.3847 17.54689  76.85055       16.72604  76.85055       16.72604  0.000000       0.000000  159.3847 17.54689 ?        ?        ?              ?        
1 1 1 -10 1  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 1  9  o 396.8094 33.22519  503.2838       78.81543  487.3239       111.4420  519.2552       111.4817  390.0866 47.76849 403.5321 46.19333 -13.44543      66.45037 
1 1 1 -10 1  10 o 389.5202 45.46953  480.2159       105.9246  0.000000       0.000000  480.2159       105.9246  ?        ?        389.5202 45.46953 ?              ?        
1 1 1 -10 1  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 1  12 o 210.0254 23.34450  133.6909       29.32262  0.000000       0.000000  133.6909       29.32262  ?        ?        210.0254 23.34450 ?              ?        
1 1 1 -10 1  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 1  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 1  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 1  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 1  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 1  18 o 292.3325 9.598301  258.9499       16.72600  284.8871       23.78503  233.5760       23.52538  306.9877 12.95497 277.6773 14.16609 29.31042       19.19660 
1 1 1 -10 1  19 o 141.6211 6.451082  60.35949       5.460420  63.32529       7.776700  57.47540       7.668829  145.0680 8.963495 138.1741 9.280172 6.893890       12.90216 
1 1 1 -10 1  20 o 372.6640 11.82917  426.4381       26.35172  442.6007       37.35233  410.4223       37.18218  379.8603 16.44173 365.4678 17.01138 14.39246       23.65835 
1 1 1 -10 1  21 o 123.3349 6.562706  45.81994       4.828543  47.58897       7.134994  44.32521       6.558548  125.4953 9.506486 121.1745 9.050036 4.320786       13.12541 
1 1 1 -10 1  22 o 65.01228 7.760253  13.32507       2.828679  12.00679       4.548049  14.15673       3.612370  61.58878 12.76669 68.43580 8.825974 -6.847023      15.52051 
1 1 1 -10 1  23 o 202.0280 7.913283  124.5809       9.556334  122.0074       13.63696  127.0641       13.39566  199.8989 11.40673 204.1571 10.97118 -4.258224      15.82657 
1 1 1 -10 1  24 o 184.1632 7.644052  103.6352       8.403240  112.0031       11.98697  95.54881       11.78359  191.5988 10.46093 176.7276 11.14877 14.87119       15.28810 
1 1 1 -10 1  25 o 70.94452 10.22297  15.38322       4.337526  0.000000       0.000000  15.38322       4.337526  ?        ?        70.94452 10.22297 ?              ?        
1 1 1 -10 1  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 1  27 o 126.9134 11.00768  49.72262       8.355060  49.72262       8.355060  0.000000       0.000000  126.9134 11.00768 ?        ?        ?              ?        
1 1 1 -10 1  28 o 252.5427 9.683928  201.3086       14.62504  198.1248       20.65080  204.5122       20.71520  250.4500 13.78699 254.6354 13.60267 -4.185379      19.36786 
1 1 1 -10 1  29 o 177.8878 11.46470  98.87810       12.19706  98.87810       12.19706  0.000000       0.000000  177.8878 11.46470 ?        ?        ?              ?        
1 1 1 -10 1  30 o 199.3933 8.911434  126.7357       10.62005  132.4568       15.09605  121.1299       14.94315  204.0757 12.36875 194.7110 12.83233 9.364639       17.82287 
1 1 1 -10 1  31 o 91.17468 11.65812  26.64035       6.356952  26.64035       6.356952  0.000000       0.000000  91.17468 11.65812 ?        ?        ?              ?        
1 1 1 -10 1  32 o 180.9584 12.82393  109.1624       13.87861  109.1624       13.87861  0.000000       0.000000  180.9584 12.82393 ?        ?        ?              ?        
1 1 1 -10 1  33 o 118.9828 12.18342  48.16232       8.669616  0.000000       0.000000  48.16232       8.669616  ?        ?        118.9828 12.18342 ?              ?        
1 1 1 -10 1  34 o 92.10019 13.46419  30.76950       7.416294  30.76950       7.416294  0.000000       0.000000  92.10019 13.46419 ?        ?        ?              ?        
1 1 1 -10 2  1  o 262.3624 11.28517  206.2245       17.16150  215.3799       28.22509  200.8546       21.61616  266.6209 17.70088 258.1038 14.00354 8.517120       22.57034 
1 1 1 -10 2  2  o 234.8404 12.21426  167.4012       16.61454  165.2417       26.99593  168.7179       21.07966  233.2479 19.35238 236.4329 14.90766 -3.185028      24.42852 
1 1 1 -10 2  3  o 458.5004 36.66695  677.8534       95.70440  631.1201       117.1092  771.8214       166.0610  441.6584 44.33617 475.3423 58.41373 -33.68381      73.33389 
1 1 1 -10 2  4  o 76.29868 5.620885  17.43075       2.564886  17.43075       2.564886  0.000000       0.000000  76.29868 5.620885 ?        ?        ?              ?        
1 1 1 -10 2  5  o 426.6084 52.21236  603.5642       133.2137  603.5642       133.2137  0.000000       0.000000  426.6084 52.21236 ?        ?        ?              ?        
1 1 1 -10 2  6  o 453.1982 38.05049  682.7773       103.0424  656.8553       146.2717  708.3148       145.1823  443.5174 55.14466 462.8791 52.44449 -19.36169      76.10098 
1 1 1 -10 2  7  o 141.4144 15.04019  60.28317       12.72017  0.000000       0.000000  60.28317       12.72017  ?        ?        141.4144 15.04019 ?              ?        
1 1 1 -10 2  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 2  9  o 173.9495 18.91855  91.44110       19.68146  0.000000       0.000000  91.44110       19.68146  ?        ?        173.9495 18.91855 ?              ?        
1 1 1 -10 2  10 o 320.9608 36.43902  318.8057       69.94633  0.000000       0.000000  318.8057       69.94633  ?        ?        320.9608 36.43902 ?              ?        
1 1 1 -10 2  11 o 217.7380 24.12796  143.8256       31.41964  0.000000       0.000000  143.8256       31.41964  ?        ?        217.7380 24.12796 ?              ?        
1 1 1 -10 2  12 o 328.9323 37.49931  334.9886       73.76936  0.000000       0.000000  334.9886       73.76936  ?        ?        328.9323 37.49931 ?              ?        
1 1 1 -10 2  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 2  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 2  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 2  16 o 196.3886 22.06853  118.0016       25.92006  0.000000       0.000000  118.0016       25.92006  ?        ?        196.3886 22.06853 ?              ?        
1 1 1 -10 2  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 2  18 o 130.4717 9.637297  51.22562       7.519998  51.22562       7.519998  0.000000       0.000000  130.4717 9.637297 ?        ?        ?              ?        
1 1 1 -10 2  19 o 426.2911 18.79439  559.1712       47.91603  559.1712       47.91603  0.000000       0.000000  426.2911 18.79439 ?        ?        ?              ?        
1 1 1 -10 2  20 o 72.13284 11.52652  15.76569       4.972531  15.76569       4.972531  0.000000       0.000000  72.13284 11.52652 ?        ?        ?              ?        
1 1 1 -10 2  21 o 33.89091 9.908470  3.538858       2.135117  0.000000       0.000000  3.538858       2.135117  ?        ?        33.89091 9.908470 ?              ?        
1 1 1 -10 2  22 o 64.20644 8.725802  12.46261       3.350659  0.000000       0.000000  12.46261       3.350659  ?        ?        64.20644 8.725802 ?              ?        
1 1 1 -10 2  23 o 346.0737 11.54824  374.2792       23.86137  400.0502       33.85436  348.8383       33.63684  358.3960 15.79447 333.7515 16.85177 24.64450       23.09649 
1 1 1 -10 2  24 o 186.9416 7.784705  106.8945       8.702024  107.9803       12.44413  105.8554       12.17338  187.8444 11.07694 186.0388 10.94111 1.805603       15.56941 
1 1 1 -10 2  25 o 122.4299 10.40969  45.87388       7.622045  45.87388       7.622045  0.000000       0.000000  122.4299 10.40969 ?        ?        ?              ?        
1 1 1 -10 2  26 o 42.57968 9.081968  5.772234       2.538874  4.416830       3.897749  6.771116       3.346080  39.21664 13.60525 45.94271 12.03436 -6.726070      18.16394 
1 1 1 -10 2  27 o 256.4172 9.737834  206.9189       14.90121  222.6972       21.13632  191.3267       21.01122  266.6063 13.25601 246.2281 14.26814 20.37820       19.47567 
1 1 1 -10 2  28 o 290.9247 10.71624  270.7181       18.63749  279.1198       26.35315  262.3109       26.36163  295.7584 14.89872 286.0911 15.40713 9.667267       21.43249 
1 1 1 -10 2  29 o 140.7354 11.71204  62.08394       9.857853  62.08394       9.857853  0.000000       0.000000  140.7354 11.71204 ?        ?        ?              ?        
1 1 1 -10 2  30 o 133.7537 7.977128  56.50206       6.334654  48.40701       8.851822  64.99966       9.069240  123.4700 11.98739 144.0373 10.52809 -20.56731      15.95426 
1 1 1 -10 2  31 o 92.76707 11.82431  27.71075       6.560182  27.71075       6.560182  0.000000       0.000000  92.76707 11.82431 ?        ?        ?              ?        
1 1 1 -10 2  32 o 57.29712 16.90462  12.29211       6.189689  12.29211       6.189689  0.000000       0.000000  57.29712 16.90462 ?        ?        ?              ?        
1 1 1 -10 2  33 o 89.97115 12.20977  27.67870       6.569872  27.67870       6.569872  0.000000       0.000000  89.97115 12.20977 ?        ?        ?              ?        
1 1 1 -10 3  1  o 103.8022 10.65683  34.92568       6.026567  40.94239       7.779563  25.89656       9.530126  116.7156 11.14500 90.88887 18.16758 25.82674       21.31366 
1 1 1 -10 3  2  o 101.3545 7.292994  30.28611       4.135154  29.30432       4.989686  32.43913       7.389045  98.85147 8.440025 103.8574 11.89609 -5.005966      14.58599 
1 1 1 -10 3  3  o 169.5515 12.43618  86.49464       12.61057  86.49464       12.61057  0.000000       0.000000  169.5515 12.43618 ?        ?        ?              ?        
1 1 1 -10 3  4  o 249.0365 28.19852  191.1795       41.99868  191.1795       41.99868  0.000000       0.000000  249.0365 28.19852 ?        ?        ?              ?        
1 1 1 -10 3  5  o 317.4189 36.15388  315.9917       68.63316  315.9917       68.63316  0.000000       0.000000  317.4189 36.15388 ?        ?        ?              ?        
1 1 1 -10 3  6  o 322.4370 21.21755  315.7753       40.91536  0.000000       0.000000  315.7753       40.91536  ?        ?        322.4370 21.21755 ?              ?        
1 1 1 -10 3  7  o 388.0487 45.24628  480.3820       105.0063  0.000000       0.000000  480.3820       105.0063  ?        ?        388.0487 45.24628 ?              ?        
1 1 1 -10 3  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 3  9  o 610.1419 45.85972  1246.445       164.7516  1022.598       233.5533  1468.160       232.4386  548.9312 71.14130 671.3527 57.89102 -122.4215      91.71944 
1 1 1 -10 3  10 o 87.08046 16.57097  23.58009       8.314785  0.000000       0.000000  23.58009       8.314785  ?        ?        87.08046 16.57097 ?              ?        
1 1 1 -10 3  11 o 665.7305 87.64558  1578.878       348.9593  1578.878       348.9593  0.000000       0.000000  665.7305 87.64558 ?        ?        ?              ?        
1 1 1 -10 3  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 3  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 3  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 3  15 o 318.9906 37.15390  322.5227       70.88079  0.000000       0.000000  322.5227       70.88079  ?        ?        318.9906 37.15390 ?              ?        
1 1 1 -10 3  16 o 86.34649 10.41530  22.42061       5.378519  0.000000       0.000000  22.42061       5.378519  ?        ?        86.34649 10.41530 ?              ?        
1 1 1 -10 3  17 o 228.4940 26.12510  162.7014       35.70090  0.000000       0.000000  162.7014       35.70090  ?        ?        228.4940 26.12510 ?              ?        
1 1 1 -10 3  18 o 228.6831 8.841030  157.2808       12.09159  0.000000       0.000000  157.2808       12.09159  ?        ?        228.6831 8.841030 ?              ?        
1 1 1 -10 3  19 o 276.6240 9.310287  232.2152       15.39478  242.9655       22.02367  221.9435       21.52781  282.9290 13.01565 270.3189 13.31610 12.61011       18.62057 
1 1 1 -10 3  20 o 223.2628 14.20473  153.9158       14.49825  153.0315       16.00356  157.9643       34.24176  224.5082 11.91895 222.0175 25.78830 2.490723       28.40947 
1 1 1 -10 3  21 o 261.5317 13.06014  209.0567       20.42765  209.0567       20.42765  0.000000       0.000000  261.5317 13.06014 ?        ?        ?              ?        
1 1 1 -10 3  22 o 154.8737 7.222664  72.47449       6.669171  80.78315       9.814578  65.34693       9.090275  163.1125 10.06093 146.6349 10.36558 16.47762       14.44533 
1 1 1 -10 3  23 o 70.02583 6.924722  13.89439       2.722579  20.85653       4.638052  10.23412       3.362952  82.88453 9.356551 57.16714 10.21088 25.71738       13.84944 
1 1 1 -10 3  24 o 231.9552 12.31168  165.7352       17.07920  165.7352       17.07920  0.000000       0.000000  231.9552 12.31168 ?        ?        ?              ?        
1 1 1 -10 3  25 o 169.9538 11.74236  100.6941       9.650771  109.4340       11.16251  74.82292       19.20502  189.2407 9.862823 150.6669 21.31330 38.57376       23.48472 
1 1 1 -10 3  26 o 255.0678 13.34269  203.2944       20.35379  203.2944       20.35379  0.000000       0.000000  255.0678 13.34269 ?        ?        ?              ?        
1 1 1 -10 3  27 o 44.25534 15.30149  5.825586       4.928233  5.825586       4.928233  0.000000       0.000000  44.25534 15.30149 ?        ?        ?              ?        
1 1 1 -10 3  28 o 44.68480 14.63496  6.244794       4.510212  6.244794       4.510212  0.000000       0.000000  44.68480 14.63496 ?        ?        ?              ?        
1 1 1 -10 3  29 o 53.98778 14.19048  9.697246       4.642076  9.697246       4.642076  0.000000       0.000000  53.98778 14.19048 ?        ?        ?              ?        
1 1 1 -10 3  30 o 157.6043 8.310209  79.03793       7.820826  83.56201       11.03736  74.47601       11.08342  162.4448 11.36092 152.7639 12.13128 9.680847       16.62042 
1 1 1 -10 3  31 o 142.9059 8.248227  65.81055       7.019018  58.10088       9.710156  74.24737       10.15774  133.7155 12.14222 152.0963 11.16689 -18.38071      16.49645 
1 1 1 -10 3  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 3  33 o 95.95776 13.79882  32.88489       7.918963  32.88489       7.918963  0.000000       0.000000  95.95776 13.79882 ?        ?        ?              ?        
1 1 1 -10 4  1  f 498.9765 16.81767  761.6737       49.20472  752.5183       77.30581  767.9089       63.79607  495.4023 26.09202 502.5506 21.22599 -7.148254      33.63534 
1 1 1 -10 4  2  o 229.3852 17.49740  159.1112       24.00409  159.1112       24.00409  0.000000       0.000000  229.3852 17.49740 ?        ?        ?              ?        
1 1 1 -10 4  3  o 375.2344 23.93441  429.6523       53.71203  429.6523       53.71203  0.000000       0.000000  375.2344 23.93441 ?        ?        ?              ?        
1 1 1 -10 4  4  o 120.8371 14.69345  43.98587       10.61868  43.98587       10.61868  0.000000       0.000000  120.8371 14.69345 ?        ?        ?              ?        
1 1 1 -10 4  5  o 280.4927 31.35807  242.8501       52.60381  242.8501       52.60381  0.000000       0.000000  280.4927 31.35807 ?        ?        ?              ?        
1 1 1 -10 4  6  o 594.2745 35.48423  1096.606       126.1156  0.000000       0.000000  1096.606       126.1156  ?        ?        594.2745 35.48423 ?              ?        
1 1 1 -10 4  7  o 537.0750 32.11221  887.9586       103.1458  0.000000       0.000000  887.9586       103.1458  ?        ?        537.0750 32.11221 ?              ?        
1 1 1 -10 4  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 4  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 4  10 o 499.3242 32.79915  798.3759       79.80992  760.5977       169.7736  809.0928       90.42438  483.9946 58.65206 514.6539 29.37812 -30.65924      65.59830 
1 1 1 -10 4  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 4  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 4  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 4  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 4  15 o 464.2321 59.82907  758.4645       166.1092  0.000000       0.000000  758.4645       166.1092  ?        ?        464.2321 59.82907 ?              ?        
1 1 1 -10 4  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 4  17 o 183.0261 12.81281  109.6856       10.92535  114.7196       12.28622  90.66309       23.88322  195.1212 10.52852 170.9310 23.36284 24.19014       25.62561 
1 1 1 -10 4  18 o 84.13651 10.21287  21.35035       5.139001  21.35035       5.139001  0.000000       0.000000  84.13651 10.21287 ?        ?        ?              ?        
1 1 1 -10 4  19 o 272.7802 8.601869  224.4836       13.96371  238.3684       21.03272  213.5400       18.67262  280.1511 12.55327 265.4092 11.76367 14.74191       17.20374 
1 1 1 -10 4  20 o 132.1088 6.633663  52.41984       5.218175  56.04275       7.837693  49.53537       6.993480  136.1478 9.625682 128.0699 9.130617 8.077896       13.26733 
1 1 1 -10 4  21 o 109.1392 5.769149  34.08984       3.578923  41.97012       6.344960  30.41272       4.334225  117.7983 9.006242 100.4802 7.212483 17.31814       11.53830 
1 1 1 -10 4  22 o 115.7774 9.962955  40.73130       6.898557  40.73130       6.898557  0.000000       0.000000  115.7774 9.962955 ?        ?        ?              ?        
1 1 1 -10 4  23 o 109.1493 10.05902  36.29412       6.566331  36.29412       6.566331  0.000000       0.000000  109.1493 10.05902 ?        ?        ?              ?        
1 1 1 -10 4  24 o 197.0108 11.45195  119.2667       13.49324  119.2667       13.49324  0.000000       0.000000  197.0108 11.45195 ?        ?        ?              ?        
1 1 1 -10 4  25 o 98.78491 10.68416  29.96966       6.312151  29.96966       6.312151  0.000000       0.000000  98.78491 10.68416 ?        ?        ?              ?        
1 1 1 -10 4  26 o 81.42201 7.926603  20.32950       3.793611  21.30331       5.996445  19.67964       4.898501  82.81824 12.10658 80.02579 10.23498 2.792450       15.85321 
1 1 1 -10 4  27 o 107.7884 7.457547  35.87210       4.805542  35.70512       6.883038  36.03091       6.712302  107.4919 10.70677 108.0849 10.38389 -0.5930557     14.91509 
1 1 1 -10 4  28 f 102.8118 7.838780  32.97112       4.782659  28.11860       6.696280  38.02411       6.833201  94.79876 11.81095 110.8248 10.30958 -16.02602      15.67756 
1 1 1 -10 4  29 o 92.80273 13.18327  27.53482       7.316951  27.53482       7.316951  0.000000       0.000000  92.80273 13.18327 ?        ?        ?              ?        
1 1 1 -10 4  30 o 53.08348 8.708854  8.744972       2.764819  0.000000       0.000000  8.744972       2.764819  ?        ?        53.08348 8.708854 ?              ?        
1 1 1 -10 4  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 4  32 f 83.39582 9.512215  23.64195       4.683796  26.60589       7.360284  21.62486       6.071879  87.14059 14.12303 79.65105 12.74633 7.489532       19.02443 
1 1 1 -10 4  33 o 31.35951 13.33373  1.716609       4.370943  1.716609       4.370943  0.000000       0.000000  31.35951 13.33373 ?        ?        ?              ?        
1 1 1 -10 5  1  o 151.0662 8.436385  68.48457       7.594712  76.68230       10.94093  60.86105       10.55078  159.8099 11.44733 142.3224 12.39552 17.48746       16.87277 
1 1 1 -10 5  2  o 470.3875 28.57560  678.2336       80.38915  678.2336       80.38915  0.000000       0.000000  470.3875 28.57560 ?        ?        ?              ?        
1 1 1 -10 5  3  o 382.7784 14.69028  441.0377       32.14753  453.2812       54.39293  434.4650       39.85295  386.1376 23.55342 379.4193 17.56284 6.718292       29.38055 
1 1 1 -10 5  4  o 86.00618 8.256729  22.42716       4.044158  21.47107       6.781364  22.95487       5.038101  84.51510 13.41641 87.49725 9.627780 -2.982155      16.51346 
1 1 1 -10 5  5  o 150.7549 14.08673  68.33399       12.70071  68.33399       12.70071  0.000000       0.000000  150.7549 14.08673 ?        ?        ?              ?        
1 1 1 -10 5  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 5  7  o 240.9521 12.79503  174.3237       18.43820  0.000000       0.000000  174.3237       18.43820  ?        ?        240.9521 12.79503 ?              ?        
1 1 1 -10 5  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 5  9  o 235.2730 12.57430  166.1876       17.69303  0.000000       0.000000  166.1876       17.69303  ?        ?        235.2730 12.57430 ?              ?        
1 1 1 -10 5  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 5  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 5  12 o 326.1972 37.74205  334.2924       73.62952  334.2924       73.62952  0.000000       0.000000  326.1972 37.74205 ?        ?        ?              ?        
1 1 1 -10 5  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 5  14 o 182.6996 11.86057  105.3858       11.94101  89.64774       20.58320  113.3695       14.66015  171.4508 20.07368 193.9485 12.63880 -22.49767      23.72113 
1 1 1 -10 5  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 5  16 o 49.05654 8.695885  7.558256       2.537665  7.668059       3.412616  7.422437       3.795431  49.43080 11.72151 48.68228 12.84834 0.7485199      17.39177 
1 1 1 -10 5  17 o 231.4787 11.74314  161.9882       16.25705  161.9882       16.25705  0.000000       0.000000  231.4787 11.74314 ?        ?        ?              ?        
1 1 1 -10 5  18 o 251.2375 12.56146  191.5827       18.87431  191.5827       18.87431  0.000000       0.000000  251.2375 12.56146 ?        ?        ?              ?        
1 1 1 -10 5  19 o 177.3334 6.605372  89.10473       6.785340  125.2870       11.32523  68.84369       8.474809  203.6904 9.296729 150.9763 9.385873 52.71410       13.21074 
1 1 1 -10 5  20 o 49.21405 7.675015  6.773689       1.816601  8.793527       4.263617  6.325686       2.007982  52.59986 13.48888 45.82824 7.326226 6.771622       15.35003 
1 1 1 -10 5  21 o 193.8668 11.15738  114.5664       12.93636  114.5664       12.93636  0.000000       0.000000  193.8668 11.15738 ?        ?        ?              ?        
1 1 1 -10 5  22 o 179.4890 11.10817  98.44055       11.92412  98.44055       11.92412  0.000000       0.000000  179.4890 11.10817 ?        ?        ?              ?        
1 1 1 -10 5  23 o 73.51937 11.63774  16.60168       5.117015  16.60168       5.117015  0.000000       0.000000  73.51937 11.63774 ?        ?        ?              ?        
1 1 1 -10 5  24 o 235.8394 12.63863  172.3195       17.82637  172.3195       17.82637  0.000000       0.000000  235.8394 12.63863 ?        ?        ?              ?        
1 1 1 -10 5  25 o 170.3173 11.11211  89.44315       11.31884  89.44315       11.31884  0.000000       0.000000  170.3173 11.11211 ?        ?        ?              ?        
1 1 1 -10 5  26 o 242.4778 13.13197  184.2531       19.04357  184.2531       19.04357  0.000000       0.000000  242.4778 13.13197 ?        ?        ?              ?        
1 1 1 -10 5  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 5  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 5  29 o 43.50895 16.25967  5.401907       5.692264  5.401907       5.692264  0.000000       0.000000  43.50895 16.25967 ?        ?        ?              ?        
1 1 1 -10 5  30 o 116.8667 11.76355  44.00920       8.221961  44.00920       8.221961  0.000000       0.000000  116.8667 11.76355 ?        ?        ?              ?        
1 1 1 -10 5  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 5  32 o 61.11935 15.62651  14.25069       5.734137  14.25069       5.734137  0.000000       0.000000  61.11935 15.62651 ?        ?        ?              ?        
1 1 1 -10 6  1  o 587.6989 35.00391  1065.457       123.0319  1065.457       123.0319  0.000000       0.000000  587.6989 35.00391 ?        ?        ?              ?        
1 1 1 -10 6  2  o 517.1278 18.90899  806.8655       55.85500  839.3126       94.91133  789.6744       69.08477  523.6927 30.30367 510.5629 22.62490 13.12976       37.81797 
1 1 1 -10 6  3  o 122.3725 8.005758  44.14418       5.687524  48.09959       9.400576  41.86030       7.143235  126.5813 12.41762 118.1637 10.10798 8.417618       16.01152 
1 1 1 -10 6  4  o 618.6821 22.03984  1139.460       78.34046  1290.226       133.6820  1060.602       96.68132  647.3104 34.53138 590.0537 27.39711 57.25671       44.07968 
1 1 1 -10 6  5  o 623.0281 22.22902  1161.599       79.38458  1285.659       135.6044  1096.915       97.91678  645.9079 35.10403 600.1483 27.28049 45.75958       44.45805 
1 1 1 -10 6  6  o 214.3745 9.942852  137.2385       12.20704  141.0879       20.58993  135.1521       15.15833  216.5313 15.89966 212.2176 11.94328 4.313660       19.88570 
1 1 1 -10 6  7  o 616.7800 36.94690  1177.295       136.2870  1177.295       136.2870  0.000000       0.000000  616.7800 36.94690 ?        ?        ?              ?        
1 1 1 -10 6  8  o 535.7040 32.46917  882.5410       104.0261  882.5410       104.0261  0.000000       0.000000  535.7040 32.46917 ?        ?        ?              ?        
1 1 1 -10 6  9  o 68.71227 10.72695  14.16628       4.408156  0.000000       0.000000  14.16628       4.408156  ?        ?        68.71227 10.72695 ?              ?        
1 1 1 -10 6  10 f 104.4682 9.826844  32.74041       6.139661  0.000000       0.000000  32.74041       6.139661  ?        ?        104.4682 9.826844 ?              ?        
1 1 1 -10 6  11 f 469.1886 20.54800  668.9833       57.65849  0.000000       0.000000  668.9833       57.65849  ?        ?        469.1886 20.54800 ?              ?        
1 1 1 -10 6  12 o 144.8106 10.25220  63.00148       8.878994  0.000000       0.000000  63.00148       8.878994  ?        ?        144.8106 10.25220 ?              ?        
1 1 1 -10 6  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 6  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 6  15 o 458.8764 19.95001  646.9053       54.75013  646.9053       54.75013  0.000000       0.000000  458.8764 19.95001 ?        ?        ?              ?        
1 1 1 -10 6  16 o 138.4972 9.588628  57.78231       7.942251  57.78231       7.942251  0.000000       0.000000  138.4972 9.588628 ?        ?        ?              ?        
1 1 1 -10 6  17 o 95.78228 9.541997  27.67114       5.466013  27.67114       5.466013  0.000000       0.000000  95.78228 9.541997 ?        ?        ?              ?        
1 1 1 -10 6  18 o 132.1336 9.618818  52.75229       7.601184  52.75229       7.601184  0.000000       0.000000  132.1336 9.618818 ?        ?        ?              ?        
1 1 1 -10 6  19 o 155.7945 10.32179  73.60312       9.617306  73.60312       9.617306  0.000000       0.000000  155.7945 10.32179 ?        ?        ?              ?        
1 1 1 -10 6  20 o 366.3561 16.97503  418.9792       37.19291  418.9792       37.19291  0.000000       0.000000  366.3561 16.97503 ?        ?        ?              ?        
1 1 1 -10 6  21 o 203.3016 11.50497  126.4204       13.98855  126.4204       13.98855  0.000000       0.000000  203.3016 11.50497 ?        ?        ?              ?        
1 1 1 -10 6  22 o 93.07505 10.75493  26.48897       5.986695  26.48897       5.986695  0.000000       0.000000  93.07505 10.75493 ?        ?        ?              ?        
1 1 1 -10 6  23 o 210.2758 11.80844  136.2575       14.85006  136.2575       14.85006  0.000000       0.000000  210.2758 11.80844 ?        ?        ?              ?        
1 1 1 -10 6  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 6  25 o 112.0746 10.92588  38.77090       7.323354  38.77090       7.323354  0.000000       0.000000  112.0746 10.92588 ?        ?        ?              ?        
1 1 1 -10 6  26 o 194.5461 12.09355  118.0970       14.07092  118.0970       14.07092  0.000000       0.000000  194.5461 12.09355 ?        ?        ?              ?        
1 1 1 -10 6  27 o 85.57909 11.66821  22.91271       5.971977  22.91271       5.971977  0.000000       0.000000  85.57909 11.66821 ?        ?        ?              ?        
1 1 1 -10 6  28 o 218.2962 12.89074  152.1145       16.82946  152.1145       16.82946  0.000000       0.000000  218.2962 12.89074 ?        ?        ?              ?        
1 1 1 -10 6  29 o 156.8576 11.85377  78.80214       11.12010  78.80214       11.12010  0.000000       0.000000  156.8576 11.85377 ?        ?        ?              ?        
1 1 1 -10 6  30 o 141.7987 11.99276  65.76861       10.17039  65.76861       10.17039  0.000000       0.000000  141.7987 11.99276 ?        ?        ?              ?        
1 1 1 -10 6  31 o 73.02104 14.87701  19.35843       6.276388  19.35843       6.276388  0.000000       0.000000  73.02104 14.87701 ?        ?        ?              ?        
1 1 1 -10 6  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 7  1  o 346.6863 16.06479  361.7610       33.30872  0.000000       0.000000  361.7610       33.30872  ?        ?        346.6863 16.06479 ?              ?        
1 1 1 -10 7  2  o 461.1799 14.36593  642.7054       39.61910  641.7095       56.41610  643.6746       55.65146  460.7905 20.47167 461.5692 20.16014 -0.7786560     28.73187 
1 1 1 -10 7  3  f 371.2239 12.10567  415.4357       26.85950  406.4948       38.39790  424.0021       37.58527  367.2511 17.48228 375.1968 16.74990 -7.945709      24.21135 
1 1 1 -10 7  4  o 525.0400 16.17548  836.4193       50.74503  802.1722       72.16374  869.9183       71.37144  514.2126 23.46551 535.8673 22.27003 -21.65466      32.35096 
1 1 1 -10 7  5  o 444.2916 19.53246  596.4335       51.90047  0.000000       0.000000  596.4335       51.90047  ?        ?        444.2916 19.53246 ?              ?        
1 1 1 -10 7  6  o 441.5084 16.48118  588.6727       41.54549  603.5621       70.43863  580.7299       51.44690  444.7702 26.48067 438.2465 19.62883 6.523651       32.96235 
1 1 1 -10 7  7  o 351.4177 13.52102  367.0306       27.30278  396.7100       46.19194  351.0938       33.84844  361.6533 21.35637 341.1822 16.58846 20.47116       27.04203 
1 1 1 -10 7  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 7  9  o 215.0058 16.35942  139.6764       21.03605  139.6764       21.03605  0.000000       0.000000  215.0058 16.35942 ?        ?        ?              ?        
1 1 1 -10 7  10 o 356.2097 16.32453  383.8777       34.77704  0.000000       0.000000  383.8777       34.77704  ?        ?        356.2097 16.32453 ?              ?        
1 1 1 -10 7  11 o 36.05077 11.95708  3.711435       3.007184  0.000000       0.000000  3.711435       3.007184  ?        ?        36.05077 11.95708 ?              ?        
1 1 1 -10 7  12 o 229.7839 12.13746  159.2034       16.67990  0.000000       0.000000  159.2034       16.67990  ?        ?        229.7839 12.13746 ?              ?        
1 1 1 -10 7  13 o 182.5086 12.92774  109.2469       11.04327  89.44848       23.93950  114.5988       12.44671  169.9629 23.55128 195.0544 10.66971 -25.09145      25.85548 
1 1 1 -10 7  14 o 254.9933 12.77853  196.7527       19.48750  0.000000       0.000000  196.7527       19.48750  ?        ?        254.9933 12.77853 ?              ?        
1 1 1 -10 7  15 o 379.3100 12.17415  441.3172       27.59542  458.2612       38.87067  424.1000       39.18282  386.8774 16.79973 371.7426 17.62411 15.13480       24.34831 
1 1 1 -10 7  16 o 167.7914 7.676448  85.82154       7.483436  112.8303       10.85154  61.32865       10.33378  193.4073 9.381504 142.1754 12.15314 51.23183       15.35290 
1 1 1 -10 7  17 o 325.4620 15.16009  325.1769       29.50859  325.1769       29.50859  0.000000       0.000000  325.4620 15.16009 ?        ?        ?              ?        
1 1 1 -10 7  18 f 118.8773 9.653442  42.78753       6.863213  42.78753       6.863213  0.000000       0.000000  118.8773 9.653442 ?        ?        ?              ?        
1 1 1 -10 7  19 o 191.9461 10.93711  112.1946       12.55533  112.1946       12.55533  0.000000       0.000000  191.9461 10.93711 ?        ?        ?              ?        
1 1 1 -10 7  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 7  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 7  23 o 97.42993 10.99011  29.21176       6.403843  29.21176       6.403843  0.000000       0.000000  97.42993 10.99011 ?        ?        ?              ?        
1 1 1 -10 7  24 o 52.48966 14.56719  8.976763       4.734334  8.976763       4.734334  0.000000       0.000000  52.48966 14.56719 ?        ?        ?              ?        
1 1 1 -10 7  25 o 128.3361 10.91640  50.95831       8.378654  50.95831       8.378654  0.000000       0.000000  128.3361 10.91640 ?        ?        ?              ?        
1 1 1 -10 7  26 o 154.7620 11.09753  74.51479       10.27158  74.51479       10.27158  0.000000       0.000000  154.7620 11.09753 ?        ?        ?              ?        
1 1 1 -10 7  27 o 41.49525 15.27568  4.833032       4.988249  4.833032       4.988249  0.000000       0.000000  41.49525 15.27568 ?        ?        ?              ?        
1 1 1 -10 7  28 o 146.2928 11.74726  68.18096       10.27793  68.18096       10.27793  0.000000       0.000000  146.2928 11.74726 ?        ?        ?              ?        
1 1 1 -10 7  29 o 148.4654 12.67286  72.27567       11.25242  72.27567       11.25242  0.000000       0.000000  148.4654 12.67286 ?        ?        ?              ?        
1 1 1 -10 7  30 o 57.89774 16.13003  12.51824       5.792961  12.51824       5.792961  0.000000       0.000000  57.89774 16.13003 ?        ?        ?              ?        
1 1 1 -10 7  31 o 61.70580 17.47237  15.50667       6.740022  15.50667       6.740022  0.000000       0.000000  61.70580 17.47237 ?        ?        ?              ?        
1 1 1 -10 8  1  o 121.1752 8.443667  46.94944       5.712729  29.72570       8.476599  61.28236       7.732599  99.38081 14.26175 142.9695 9.043484 -43.58868      16.88733 
1 1 1 -10 8  2  o 503.5865 15.46138  770.0509       46.53066  810.4770       66.27353  730.7497       65.34489  516.7674 21.44365 490.4055 22.27973 26.36185       30.92275 
1 1 1 -10 8  3  o 246.1701 9.269468  182.6169       13.61850  174.3304       19.59843  190.3539       18.93752  240.7040 13.61419 251.6362 12.58356 -10.93219      18.53894 
1 1 1 -10 8  4  o 443.7377 14.28586  600.1002       37.67931  528.9850       53.61633  669.4924       52.96288  417.2267 21.48715 470.2488 18.83205 -53.02219      28.57172 
1 1 1 -10 8  5  o 308.6624 15.20963  287.3463       28.07686  287.3463       28.07686  0.000000       0.000000  308.6624 15.20963 ?        ?        ?              ?        
1 1 1 -10 8  6  o 173.9600 8.097735  91.04211       8.404989  89.79020       12.26795  92.14957       11.53846  172.7983 11.87098 175.1217 11.01695 -2.323441      16.19547 
1 1 1 -10 8  7  o 241.9026 9.123098  175.9835       13.18435  181.6725       19.19503  170.9024       18.14058  245.5755 13.06945 238.2297 12.73237 7.345825       18.24620 
1 1 1 -10 8  8  o 172.9314 9.059450  89.72625       9.000464  91.53647       15.04289  88.71687       11.23293  174.1032 14.44702 171.7595 10.93518 2.343689       18.11890 
1 1 1 -10 8  9  f 158.7366 8.951439  77.71873       8.075457  70.01558       13.35423  82.15945       10.13938  152.1678 14.67404 165.3053 10.25601 -13.13750      17.90288 
1 1 1 -10 8  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 8  11 o 46.69120 16.18305  5.992336       5.514067  5.992336       5.514067  0.000000       0.000000  46.69120 16.18305 ?        ?        ?              ?        
1 1 1 -10 8  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 8  13 o 137.3882 9.490830  56.85585       7.798302  0.000000       0.000000  56.85585       7.798302  ?        ?        137.3882 9.490830 ?              ?        
1 1 1 -10 8  14 o 76.27856 6.224236  17.58177       2.829673  16.52508       4.090185  18.55177       3.918838  74.04556 9.236291 78.51156 8.345981 -4.466003      12.44847 
1 1 1 -10 8  15 o 203.7640 13.74305  135.7217       12.57265  118.7512       29.11801  139.6106       13.93898  192.8050 25.25208 214.7231 10.85441 -21.91811      27.48610 
1 1 1 -10 8  16 o 182.9787 6.984735  101.7025       7.610631  106.8250       10.46892  95.96086       11.08347  188.0049 9.310786 177.9524 10.41419 10.05252       13.96947 
1 1 1 -10 8  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 8  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 8  19 o 263.9149 13.21462  214.7099       20.85763  214.7099       20.85763  0.000000       0.000000  263.9149 13.21462 ?        ?        ?              ?        
1 1 1 -10 8  20 o 52.63680 14.40263  8.904172       4.665540  8.904172       4.665540  0.000000       0.000000  52.63680 14.40263 ?        ?        ?              ?        
1 1 1 -10 8  21 o 39.13259 14.27481  4.023732       4.341802  4.023732       4.341802  0.000000       0.000000  39.13259 14.27481 ?        ?        ?              ?        
1 1 1 -10 8  22 o 345.5733 16.69432  381.2008       34.50287  381.2008       34.50287  0.000000       0.000000  345.5733 16.69432 ?        ?        ?              ?        
1 1 1 -10 8  23 o 57.73666 14.74538  10.93099       5.109666  10.93099       5.109666  0.000000       0.000000  57.73666 14.74538 ?        ?        ?              ?        
1 1 1 -10 8  24 o 129.6931 11.05311  52.07934       8.573294  52.07934       8.573294  0.000000       0.000000  129.6931 11.05311 ?        ?        ?              ?        
1 1 1 -10 8  25 o 187.3337 11.75368  109.6463       13.16850  109.6463       13.16850  0.000000       0.000000  187.3337 11.75368 ?        ?        ?              ?        
1 1 1 -10 8  26 o 98.96104 11.61449  30.78005       6.874017  30.78005       6.874017  0.000000       0.000000  98.96104 11.61449 ?        ?        ?              ?        
1 1 1 -10 8  27 o 67.23679 14.47897  15.26755       5.650135  15.26755       5.650135  0.000000       0.000000  67.23679 14.47897 ?        ?        ?              ?        
1 1 1 -10 8  28 o 126.7550 12.44975  52.33202       9.437828  52.33202       9.437828  0.000000       0.000000  126.7550 12.44975 ?        ?        ?              ?        
1 1 1 -10 8  29 o 109.8791 12.16373  40.08420       7.993340  40.08420       7.993340  0.000000       0.000000  109.8791 12.16373 ?        ?        ?              ?        
1 1 1 -10 8  30 o 34.45455 14.51268  2.379299       5.099234  2.379299       5.099234  0.000000       0.000000  34.45455 14.51268 ?        ?        ?              ?        
1 1 1 -10 8  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 9  1  o 276.3041 13.83145  230.2916       22.85605  0.000000       0.000000  230.2916       22.85605  ?        ?        276.3041 13.83145 ?              ?        
1 1 1 -10 9  2  o 189.8833 11.44358  108.4735       12.99555  0.000000       0.000000  108.4735       12.99555  ?        ?        189.8833 11.44358 ?              ?        
1 1 1 -10 9  3  o 304.1147 14.65910  279.3889       26.66189  0.000000       0.000000  279.3889       26.66189  ?        ?        304.1147 14.65910 ?              ?        
1 1 1 -10 9  4  o 175.3105 8.174782  92.89256       8.529954  87.47703       12.45334  97.67886       11.70753  170.4099 12.21925 180.2111 10.86269 -9.801147      16.34956 
1 1 1 -10 9  5  o 214.3689 8.611497  137.9124       10.98905  157.9004       16.05857  120.3091       15.07021  228.9775 11.72649 199.7603 12.61432 29.21716       17.22299 
1 1 1 -10 9  6  o 298.2044 10.31699  268.5855       18.38320  284.2242       26.58392  254.2539       25.44876  306.5305 14.50103 289.8782 14.67928 16.65228       20.63398 
1 1 1 -10 9  7  o 340.0377 11.25593  350.4830       22.71010  412.2607       32.91790  294.3726       31.37171  368.9024 14.92019 311.1729 16.85738 57.72946       22.51185 
1 1 1 -10 9  8  o 69.93604 9.392712  15.68857       3.617982  13.18134       6.111711  17.04119       4.489056  64.61749 15.91881 75.25460 9.974146 -10.63712      18.78542 
1 1 1 -10 9  9  o 181.1339 8.245433  99.95099       8.820110  92.05312       13.24752  106.2396       11.82105  174.4914 12.69446 187.7764 10.52613 -13.28496      16.49087 
1 1 1 -10 9  10 o 53.31195 10.21830  9.173998       3.044878  7.237927       6.346168  9.752978       3.470425  50.67944 17.37265 55.94446 10.76316 -5.265015      20.43660 
1 1 1 -10 9  11 o 292.6785 11.67457  254.0904       19.59711  289.7779       33.62096  235.7261       24.11787  307.0226 18.31021 278.3344 14.48858 28.68820       23.34915 
1 1 1 -10 9  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 9  13 o 155.5029 9.707973  73.03147       9.028451  0.000000       0.000000  73.03147       9.028451  ?        ?        155.5029 9.707973 ?              ?        
1 1 1 -10 9  14 o 88.20730 8.462605  23.46631       4.464316  0.000000       0.000000  23.46631       4.464316  ?        ?        88.20730 8.462605 ?              ?        
1 1 1 -10 9  15 o 172.5345 7.245174  89.93787       7.461729  96.66704       10.95572  84.11563       10.19072  178.5276 10.26099 166.5413 10.23144 11.98625       14.49035 
1 1 1 -10 9  16 o 56.13671 7.918747  9.512910       2.658580  0.000000       0.000000  9.512910       2.658580  ?        ?        56.13671 7.918747 ?              ?        
1 1 1 -10 9  17 o 136.1354 9.851649  56.32067       8.020957  56.32067       8.020957  0.000000       0.000000  136.1354 9.851649 ?        ?        ?              ?        
1 1 1 -10 9  18 f 103.7249 9.953157  32.76287       6.174334  32.76287       6.174334  0.000000       0.000000  103.7249 9.953157 ?        ?        ?              ?        
1 1 1 -10 9  19 o 202.5469 10.73614  125.5733       13.00529  125.5733       13.00529  0.000000       0.000000  202.5469 10.73614 ?        ?        ?              ?        
1 1 1 -10 9  20 o 50.67697 12.78316  8.262707       3.873922  8.262707       3.873922  0.000000       0.000000  50.67697 12.78316 ?        ?        ?              ?        
1 1 1 -10 9  21 f 196.5023 11.66592  119.3617       13.70986  119.3617       13.70986  0.000000       0.000000  196.5023 11.66592 ?        ?        ?              ?        
1 1 1 -10 9  22 o 125.6326 10.81262  48.68805       8.124181  48.68805       8.124181  0.000000       0.000000  125.6326 10.81262 ?        ?        ?              ?        
1 1 1 -10 9  23 o 128.3037 11.01458  50.97881       8.451887  50.97881       8.451887  0.000000       0.000000  128.3037 11.01458 ?        ?        ?              ?        
1 1 1 -10 9  24 o 101.2359 11.84171  32.05768       7.169604  32.05768       7.169604  0.000000       0.000000  101.2359 11.84171 ?        ?        ?              ?        
1 1 1 -10 9  25 f 71.56202 14.17164  16.94648       5.850697  16.94648       5.850697  0.000000       0.000000  71.56202 14.17164 ?        ?        ?              ?        
1 1 1 -10 9  26 o 141.7907 11.57999  63.82320       9.819796  63.82320       9.819796  0.000000       0.000000  141.7907 11.57999 ?        ?        ?              ?        
1 1 1 -10 9  27 o 168.2557 11.91422  91.52214       11.98897  91.52214       11.98897  0.000000       0.000000  168.2557 11.91422 ?        ?        ?              ?        
1 1 1 -10 9  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 9  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 9  30 o 72.16953 15.91837  20.50224       6.686158  20.50224       6.686158  0.000000       0.000000  72.16953 15.91837 ?        ?        ?              ?        
1 1 1 -10 10 1  o 170.8795 11.98739  88.11103       12.25070  88.11103       12.25070  0.000000       0.000000  170.8795 11.98739 ?        ?        ?              ?        
1 1 1 -10 10 2  o 315.1867 15.53864  301.6667       29.29053  301.6667       29.29053  0.000000       0.000000  315.1867 15.53864 ?        ?        ?              ?        
1 1 1 -10 10 3  o 103.7534 11.12530  32.45122       6.903355  0.000000       0.000000  32.45122       6.903355  ?        ?        103.7534 11.12530 ?              ?        
1 1 1 -10 10 4  o 355.1656 16.45145  384.1110       34.94470  0.000000       0.000000  384.1110       34.94470  ?        ?        355.1656 16.45145 ?              ?        
1 1 1 -10 10 5  o 194.8877 8.464218  115.5104       9.793268  105.5920       14.32242  124.2197       13.42103  186.8334 12.81786 202.9419 11.05778 -16.10855      16.92844 
1 1 1 -10 10 6  o 191.7675 8.298520  111.5842       9.458650  105.8470       13.95526  116.4595       12.86434  187.0616 12.47403 196.4734 10.94807 -9.411743      16.59704 
1 1 1 -10 10 7  o 174.9781 8.110550  92.40855       8.437674  93.42676       12.66566  91.59612       11.31380  175.7503 12.04995 174.2060 10.85923 1.544373       16.22110 
1 1 1 -10 10 8  o 119.8954 12.02283  43.51523       8.620958  43.51523       8.620958  0.000000       0.000000  119.8954 12.02283 ?        ?        ?              ?        
1 1 1 -10 10 9  o 28.19980 10.41506  1.883948       2.321993  0.000000       0.000000  1.883948       2.321993  ?        ?        28.19980 10.41506 ?              ?        
1 1 1 -10 10 10 o 35.54999 8.841700  3.514618       2.367859  -0.6260501     4.858510  4.804496       2.711704  31.79325 13.79290 39.30674 11.06609 -7.513489      17.68340 
1 1 1 -10 10 11 o 336.5601 11.15979  346.9091       22.41521  379.0554       32.77143  318.6485       30.72701  351.2624 15.59974 321.8578 15.96283 29.40457       22.31959 
1 1 1 -10 10 12 o 361.9316 11.05790  412.0728       23.11456  442.7872       29.83272  365.9391       36.56210  380.7572 13.10082 343.1060 17.81790 37.65118       22.11581 
1 1 1 -10 10 13 o 74.03625 10.50969  16.64031       4.653508  16.64031       4.653508  0.000000       0.000000  74.03625 10.50969 ?        ?        ?              ?        
1 1 1 -10 10 14 o 142.5376 10.01963  61.67785       8.541366  61.67785       8.541366  0.000000       0.000000  142.5376 10.01963 ?        ?        ?              ?        
1 1 1 -10 10 15 o 66.29114 7.476526  13.91022       2.677191  12.69370       4.633382  14.51992       3.280167  63.25832 12.68857 69.32396 7.911636 -6.065639      14.95305 
1 1 1 -10 10 16 o 157.8986 10.28638  75.98374       9.713758  75.98374       9.713758  0.000000       0.000000  157.8986 10.28638 ?        ?        ?              ?        
1 1 1 -10 10 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 10 18 o 49.50695 13.25828  7.871457       4.004047  7.871457       4.004047  0.000000       0.000000  49.50695 13.25828 ?        ?        ?              ?        
1 1 1 -10 10 19 o 188.8790 11.19250  109.8446       12.64320  109.8446       12.64320  0.000000       0.000000  188.8790 11.19250 ?        ?        ?              ?        
1 1 1 -10 10 20 o 176.4184 11.01912  95.97980       11.62618  95.97980       11.62618  0.000000       0.000000  176.4184 11.01912 ?        ?        ?              ?        
1 1 1 -10 10 21 o 58.16542 12.91334  10.96339       4.374992  10.96339       4.374992  0.000000       0.000000  58.16542 12.91334 ?        ?        ?              ?        
1 1 1 -10 10 22 o 176.3327 11.49542  96.70115       12.12283  96.70115       12.12283  0.000000       0.000000  176.3327 11.49542 ?        ?        ?              ?        
1 1 1 -10 10 23 o 100.8798 11.71049  31.85150       7.065218  31.85150       7.065218  0.000000       0.000000  100.8798 11.71049 ?        ?        ?              ?        
1 1 1 -10 10 24 o 155.5302 11.55609  76.15553       10.74910  76.15553       10.74910  0.000000       0.000000  155.5302 11.55609 ?        ?        ?              ?        
1 1 1 -10 10 25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 10 26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 10 27 o 32.28937 13.81862  1.124677       4.750215  1.124677       4.750215  0.000000       0.000000  32.28937 13.81862 ?        ?        ?              ?        
1 1 1 -10 10 28 o 41.22843 15.26376  5.875430       4.993221  5.875430       4.993221  0.000000       0.000000  41.22843 15.26376 ?        ?        ?              ?        
1 1 1 -10 10 29 o 52.30107 16.15188  11.12828       5.560450  11.12828       5.560450  0.000000       0.000000  52.30107 16.15188 ?        ?        ?              ?        
1 1 1 -10 11 1  o 184.3433 8.647533  103.7816       9.454923  92.51961       13.73273  113.9312       13.03694  174.5704 13.15346 194.1162 11.22969 -19.54576      17.29507 
1 1 1 -10 11 2  o 171.1151 8.250839  88.16066       8.421342  96.74350       12.41943  80.85554       11.45776  178.7939 11.61456 163.4363 11.72209 15.35756       16.50168 
1 1 1 -10 11 3  o 210.6075 12.69474  134.5905       15.98983  134.5905       15.98983  0.000000       0.000000  210.6075 12.69474 ?        ?        ?              ?        
1 1 1 -10 11 4  o 243.4044 13.47117  180.2011       19.61011  180.2011       19.61011  0.000000       0.000000  243.4044 13.47117 ?        ?        ?              ?        
1 1 1 -10 11 5  o 96.31023 10.78766  28.05513       6.213640  0.000000       0.000000  28.05513       6.213640  ?        ?        96.31023 10.78766 ?              ?        
1 1 1 -10 11 6  o 99.39676 10.25683  29.86566       6.097220  0.000000       0.000000  29.86566       6.097220  ?        ?        99.39676 10.25683 ?              ?        
1 1 1 -10 11 7  o 178.0565 8.069443  95.91777       8.576859  100.0718       12.60741  92.33887       11.70214  181.5922 11.60867 174.5208 11.21170 7.071350       16.13889 
1 1 1 -10 11 8  o 73.90354 8.507672  14.66985       3.439392  24.01453       6.437053  10.93610       4.068902  88.84944 12.11396 58.95765 11.94881 29.89180       17.01534 
1 1 1 -10 11 9  o 63.44761 10.34421  12.20111       3.925176  0.000000       0.000000  12.20111       3.925176  ?        ?        63.44761 10.34421 ?              ?        
1 1 1 -10 11 10 o 335.8255 9.585834  346.1649       18.25522  347.2082       22.53860  344.1752       31.12600  337.8912 11.15331 333.7599 15.59347 4.131287       19.17167 
1 1 1 -10 11 11 o 55.95334 7.027730  9.641011       2.299041  8.840929       3.203932  10.49026       3.300906  53.05783 10.46869 58.84886 9.378834 -5.791031      14.05546 
1 1 1 -10 11 12 o 71.74081 8.399414  15.56271       3.603807  15.56271       3.603807  0.000000       0.000000  71.74081 8.399414 ?        ?        ?              ?        
1 1 1 -10 11 13 o 79.82454 6.088124  19.46646       2.877603  22.04759       4.008403  16.72161       4.133574  85.41791 7.846503 74.23117 9.310930 11.18674       12.17625 
1 1 1 -10 11 14 o 137.7036 6.825315  57.93633       5.575532  55.37051       8.321885  60.02614       7.510397  134.7567 10.32583 140.6505 8.928434 -5.893753      13.65063 
1 1 1 -10 11 15 o 159.6589 8.423088  77.30544       8.042866  77.30544       8.042866  0.000000       0.000000  159.6589 8.423088 ?        ?        ?              ?        
1 1 1 -10 11 16 o 183.6158 10.94372  103.4270       12.01770  103.4270       12.01770  0.000000       0.000000  183.6158 10.94372 ?        ?        ?              ?        
1 1 1 -10 11 17 o 188.7525 11.11297  109.6134       12.54496  109.6134       12.54496  0.000000       0.000000  188.7525 11.11297 ?        ?        ?              ?        
1 1 1 -10 11 18 o 62.70454 19.83599  13.01125       8.332880  13.01125       8.332880  0.000000       0.000000  62.70454 19.83599 ?        ?        ?              ?        
1 1 1 -10 11 19 o 93.98794 10.38289  27.18857       5.836290  27.18857       5.836290  0.000000       0.000000  93.98794 10.38289 ?        ?        ?              ?        
1 1 1 -10 11 20 o 13.65278 5.861134  -0.5434989E-01 0.8593686 -0.5434989E-01 0.8593686 0.000000       0.000000  13.65278 5.861134 ?        ?        ?              ?        
1 1 1 -10 11 21 o 99.23911 10.94033  30.57919       6.493211  30.57919       6.493211  0.000000       0.000000  99.23911 10.94033 ?        ?        ?              ?        
1 1 1 -10 11 22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 11 23 o 52.46544 16.09739  9.303465       5.533247  9.303465       5.533247  0.000000       0.000000  52.46544 16.09739 ?        ?        ?              ?        
1 1 1 -10 11 24 o 55.22191 15.84425  10.60901       5.505659  10.60901       5.505659  0.000000       0.000000  55.22191 15.84425 ?        ?        ?              ?        
1 1 1 -10 11 25 f 27.73219 12.69487  -2.205534      4.736845  -2.205534      4.736845  0.000000       0.000000  27.73219 12.69487 ?        ?        ?              ?        
1 1 1 -10 11 26 o 33.33750 14.09321  1.706638       4.836887  1.706638       4.836887  0.000000       0.000000  33.33750 14.09321 ?        ?        ?              ?        
1 1 1 -10 11 27 o 54.98400 16.11336  11.80745       5.640589  11.80745       5.640589  0.000000       0.000000  54.98400 16.11336 ?        ?        ?              ?        
1 1 1 -10 12 1  o 224.3638 9.510386  155.8157       12.58352  130.3287       18.15655  179.3730       17.45572  205.9916 14.73796 242.7360 12.02423 -36.74438      19.02077 
1 1 1 -10 12 2  o 126.2457 9.268306  50.70956       6.594147  32.10186       9.426100  68.54380       9.228117  102.0870 15.43886 150.4044 10.25903 -48.31731      18.53661 
1 1 1 -10 12 3  o 95.59881 8.722886  28.19330       4.891921  25.91282       7.507714  29.87587       6.448831  91.99406 13.64588 99.20356 10.86945 -7.209503      17.44577 
1 1 1 -10 12 4  o 49.54307 11.37308  7.595741       3.881729  4.351226       6.825196  9.146972       4.719309  45.43210 17.60402 53.65403 14.40440 -8.221928      22.74617 
1 1 1 -10 12 5  o 60.96597 11.02510  11.64784       3.881939  12.70668       6.665063  11.10426       4.775537  62.89443 17.21655 59.03751 13.77685 3.856922       22.05020 
1 1 1 -10 12 6  o 186.9962 12.19826  106.7715       13.64197  106.7715       13.64197  0.000000       0.000000  186.9962 12.19826 ?        ?        ?              ?        
1 1 1 -10 12 7  o 92.26105 10.31311  25.85550       5.690549  0.000000       0.000000  25.85550       5.690549  ?        ?        92.26105 10.31311 ?              ?        
1 1 1 -10 12 8  o 150.2590 10.62671  68.70146       9.549608  0.000000       0.000000  68.70146       9.549608  ?        ?        150.2590 10.62671 ?              ?        
1 1 1 -10 12 9  o 131.5305 7.083879  52.59733       5.506479  63.68534       7.980224  42.52011       7.607792  144.9330 9.206650 118.1280 10.76861 26.80500       14.16776 
1 1 1 -10 12 10 o 150.3025 7.118627  68.72183       6.387584  74.30634       9.136571  63.38261       8.933661  156.3491 9.771055 144.2558 10.35499 12.09328       14.23725 
1 1 1 -10 12 11 o 62.80588 6.958863  12.09523       2.515254  9.495979       3.414521  15.17903       3.719188  54.86521 10.79056 70.74655 8.790156 -15.88134      13.91773 
1 1 1 -10 12 12 o 62.50428 7.100685  12.17505       2.569284  13.59068       3.572932  10.65916       3.697292  66.89662 8.930470 58.11194 11.04199 8.784679       14.20137 
1 1 1 -10 12 13 f 85.25134 6.775057  21.69225       3.411570  25.13308       5.365166  19.35661       4.420317  90.75808 9.884429 79.74461 9.268422 11.01347       13.55011 
1 1 1 -10 12 14 o 185.7317 11.06947  105.9740       12.29587  105.9740       12.29587  0.000000       0.000000  185.7317 11.06947 ?        ?        ?              ?        
1 1 1 -10 12 15 o 158.9594 9.890019  77.32076       9.402202  77.32076       9.402202  0.000000       0.000000  158.9594 9.890019 ?        ?        ?              ?        
1 1 1 -10 12 16 o 43.13622 13.59722  5.803677       3.918198  5.803677       3.918198  0.000000       0.000000  43.13622 13.59722 ?        ?        ?              ?        
1 1 1 -10 12 17 o 42.15275 13.71416  5.469252       3.962965  5.469252       3.962965  0.000000       0.000000  42.15275 13.71416 ?        ?        ?              ?        
1 1 1 -10 12 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 12 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 12 20 o 123.0122 11.44492  47.32207       8.419905  47.32207       8.419905  0.000000       0.000000  123.0122 11.44492 ?        ?        ?              ?        
1 1 1 -10 12 21 o 139.4093 10.57571  60.71656       8.817541  60.71656       8.817541  0.000000       0.000000  139.4093 10.57571 ?        ?        ?              ?        
1 1 1 -10 12 22 o 109.0333 12.49143  38.15609       8.145496  38.15609       8.145496  0.000000       0.000000  109.0333 12.49143 ?        ?        ?              ?        
1 1 1 -10 12 23 o 58.52735 15.09200  11.96668       5.316760  11.96668       5.316760  0.000000       0.000000  58.52735 15.09200 ?        ?        ?              ?        
1 1 1 -10 12 24 o 43.21684 15.45569  6.204078       5.058455  6.204078       5.058455  0.000000       0.000000  43.21684 15.45569 ?        ?        ?              ?        
1 1 1 -10 12 25 o 24.32347 11.64953  -5.210924      4.836645  -5.210924      4.836645  0.000000       0.000000  24.32347 11.64953 ?        ?        ?              ?        
1 1 1 -10 12 26 o 77.54272 15.22869  22.70375       6.810346  22.70375       6.810346  0.000000       0.000000  77.54272 15.22869 ?        ?        ?              ?        
1 1 1 -10 13 1  o 197.9724 9.001735  121.1747       10.57812  109.0158       15.35034  132.1703       14.59747  188.0627 13.64800 207.8820 11.74125 -19.81934      18.00347 
1 1 1 -10 13 2  o 102.9699 8.834454  33.69006       5.227627  26.76791       8.025010  38.79271       6.890061  93.01550 14.42594 112.9243 10.20209 -19.90885      17.66891 
1 1 1 -10 13 3  o 205.3052 9.136319  130.9830       11.08261  111.8872       16.02564  148.4866       15.34298  190.2784 14.08250 220.3320 11.64357 -30.05359      18.27264 
1 1 1 -10 13 4  o 102.4425 8.709003  32.86612       5.192176  28.61672       7.995730  35.96456       6.827554  96.24290 13.89131 108.6421 10.50802 -12.39915      17.41801 
1 1 1 -10 13 5  o 235.2718 9.301886  169.5439       13.04912  186.5095       19.32733  155.3315       17.68972  246.0338 13.13502 224.5098 13.17465 21.52399       18.60377 
1 1 1 -10 13 6  o 53.60081 10.04875  8.830763       3.109314  10.42765       5.513454  8.086038       3.765175  56.88121 15.69521 50.32040 12.55268 6.560818       20.09750 
1 1 1 -10 13 7  o 106.8150 6.157027  35.09894       3.789363  36.62540       4.820711  32.63061       6.130151  110.1180 7.319924 103.5120 9.902253 6.605942       12.31405 
1 1 1 -10 13 8  o 142.2514 7.775492  61.22542       6.615012  61.22542       6.615012  0.000000       0.000000  142.2514 7.775492 ?        ?        ?              ?        
1 1 1 -10 13 9  o 49.19341 13.51593  7.746445       4.098880  7.746445       4.098880  0.000000       0.000000  49.19341 13.51593 ?        ?        ?              ?        
1 1 1 -10 13 10 o 158.0826 7.262426  76.83533       6.825531  69.43668       9.835954  83.70736       9.479431  150.4702 10.92999 165.6950 9.565916 -15.22478      14.52485 
1 1 1 -10 13 11 o 40.88241 7.898846  5.395122       2.009551  4.161867       3.074374  6.315094       2.655324  37.18391 12.07828 44.58090 10.18245 -7.396992      15.79769 
1 1 1 -10 13 12 o 40.43579 8.133787  5.146169       2.057596  5.632370       3.034184  4.732212       2.799700  42.07443 11.65656 38.79714 11.34719 3.277290       16.26757 
1 1 1 -10 13 13 o 192.4820 8.190462  112.6533       9.428550  112.6533       9.428550  0.000000       0.000000  192.4820 8.190462 ?        ?        ?              ?        
1 1 1 -10 13 14 o 113.2505 7.759701  38.96412       5.255708  38.96412       5.255708  0.000000       0.000000  113.2505 7.759701 ?        ?        ?              ?        
1 1 1 -10 13 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 13 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 13 17 o 133.7279 8.881780  54.82508       7.103433  54.82508       7.103433  0.000000       0.000000  133.7279 8.881780 ?        ?        ?              ?        
1 1 1 -10 13 18 o 116.3904 9.171141  41.71043       6.383913  41.71043       6.383913  0.000000       0.000000  116.3904 9.171141 ?        ?        ?              ?        
1 1 1 -10 13 19 o 28.24903 12.90533  -2.563252      4.862563  -2.563252      4.862563  0.000000       0.000000  28.24903 12.90533 ?        ?        ?              ?        
1 1 1 -10 13 20 o 52.78847 20.34606  8.528062       9.079543  8.528062       9.079543  0.000000       0.000000  52.78847 20.34606 ?        ?        ?              ?        
1 1 1 -10 13 21 o 32.16155 13.84510  0.5440384      4.819712  0.5440384      4.819712  0.000000       0.000000  32.16155 13.84510 ?        ?        ?              ?        
1 1 1 -10 13 22 o 67.51957 15.35272  16.19098       6.059364  16.19098       6.059364  0.000000       0.000000  67.51957 15.35272 ?        ?        ?              ?        
1 1 1 -10 13 23 o 46.96624 16.12103  7.998458       5.465457  7.998458       5.465457  0.000000       0.000000  46.96624 16.12103 ?        ?        ?              ?        
1 1 1 -10 13 24 o 45.29264 16.28447  7.694134       5.622579  7.694134       5.622579  0.000000       0.000000  45.29264 16.28447 ?        ?        ?              ?        
1 1 1 -10 13 25 o 46.23063 15.85838  8.509918       5.288408  8.509918       5.288408  0.000000       0.000000  46.23063 15.85838 ?        ?        ?              ?        
1 1 1 -10 14 1  o 102.3760 9.030425  33.31838       5.334394  27.99655       8.282362  37.09093       6.973343  94.66407 14.62927 110.0879 10.59144 -15.42384      18.06085 
1 1 1 -10 14 2  o 201.4664 8.943962  126.0760       10.70103  118.9267       15.80236  132.1311       14.54303  195.7079 13.50104 207.2249 11.73455 -11.51697      17.88792 
1 1 1 -10 14 3  o 94.83210 13.62685  27.95455       7.728538  27.95455       7.728538  0.000000       0.000000  94.83210 13.62685 ?        ?        ?              ?        
1 1 1 -10 14 4  o 129.8177 8.266893  51.55040       6.210549  53.21892       10.21513  50.57201       7.822287  131.0197 13.03650 128.6156 10.16936 2.404114       16.53379 
1 1 1 -10 14 5  o 45.63498 12.48597  6.650398       3.506544  0.000000       0.000000  6.650398       3.506544  ?        ?        45.63498 12.48597 ?              ?        
1 1 1 -10 14 6  o 43.63525 8.445236  6.079261       2.352466  8.077708       3.259528  3.906631       3.398608  50.33729 11.12351 36.93320 12.71045 13.40409       16.89047 
1 1 1 -10 14 7  o 77.22414 6.685832  18.52558       3.030259  20.90476       4.105800  15.67914       4.490916  82.95132 8.276148 71.49696 10.50270 11.45436       13.37166 
1 1 1 -10 14 8  o 79.30321 6.963595  20.03408       3.141405  22.68701       4.056589  16.05984       4.965067  86.46378 7.844775 72.14263 11.50766 14.32115       13.92719 
1 1 1 -10 14 9  o 158.8886 6.556652  78.16254       6.019623  81.61703       7.693734  72.71005       9.665905  163.9517 7.846480 153.8255 10.50674 10.12621       13.11330 
1 1 1 -10 14 10 o 178.1123 7.860559  96.38701       8.373244  96.38701       8.373244  0.000000       0.000000  178.1123 7.860559 ?        ?        ?              ?        
1 1 1 -10 14 11 o 125.5808 11.81401  48.93753       8.872928  48.93753       8.872928  0.000000       0.000000  125.5808 11.81401 ?        ?        ?              ?        
1 1 1 -10 14 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 14 13 o 64.03212 8.316200  12.71277       2.950873  13.80400       5.120915  12.17029       3.610598  65.11727 13.58867 62.94696 9.590872 2.170311       16.63240 
1 1 1 -10 14 14 o 120.3010 7.813355  44.10554       5.621513  44.10554       5.621513  0.000000       0.000000  120.3010 7.813355 ?        ?        ?              ?        
1 1 1 -10 14 15 o 102.8751 8.562139  32.43308       5.267913  32.43308       5.267913  0.000000       0.000000  102.8751 8.562139 ?        ?        ?              ?        
1 1 1 -10 14 16 o 73.08040 10.24425  16.59460       4.477414  16.59460       4.477414  0.000000       0.000000  73.08040 10.24425 ?        ?        ?              ?        
1 1 1 -10 14 17 o 132.7441 11.45223  55.57670       9.091831  55.57670       9.091831  0.000000       0.000000  132.7441 11.45223 ?        ?        ?              ?        
1 1 1 -10 14 18 o 38.29950 13.62041  4.358438       3.923202  4.358438       3.923202  0.000000       0.000000  38.29950 13.62041 ?        ?        ?              ?        
1 1 1 -10 14 19 o 30.00387 12.79935  0.6179672      4.051747  0.6179672      4.051747  0.000000       0.000000  30.00387 12.79935 ?        ?        ?              ?        
1 1 1 -10 14 20 o 79.34328 14.48277  21.82701       6.619160  21.82701       6.619160  0.000000       0.000000  79.34328 14.48277 ?        ?        ?              ?        
1 1 1 -10 14 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 14 22 o 41.50027 8.697122  5.691403       2.089544  5.691403       2.089544  0.000000       0.000000  41.50027 8.697122 ?        ?        ?              ?        
1 1 1 -10 14 23 o 30.52657 13.47381  0.6066163      4.815718  0.6066163      4.815718  0.000000       0.000000  30.52657 13.47381 ?        ?        ?              ?        
1 1 1 -10 15 1  o 90.13825 13.88013  25.50397       7.482537  25.50397       7.482537  0.000000       0.000000  90.13825 13.88013 ?        ?        ?              ?        
1 1 1 -10 15 2  o 118.5074 10.02287  43.08995       7.103684  0.000000       0.000000  43.08995       7.103684  ?        ?        118.5074 10.02287 ?              ?        
1 1 1 -10 15 3  o 171.7879 10.98850  91.03384       11.28957  0.000000       0.000000  91.03384       11.28957  ?        ?        171.7879 10.98850 ?              ?        
1 1 1 -10 15 4  o 53.21880 7.946565  8.678946       2.507564  5.852016       3.323103  12.41709       3.821328  42.84266 12.31443 63.59495 10.04721 -20.75229      15.89313 
1 1 1 -10 15 5  o 87.12235 6.546608  23.44547       3.329276  24.36823       4.318984  22.09429       5.226327  89.49143 8.069634 84.75327 10.31083 4.738159       13.09322 
1 1 1 -10 15 6  o 30.13989 7.669010  1.557986       2.053295  -1.727472      2.985093  4.508415       2.828802  22.33694 10.16831 37.94284 11.48305 -15.60589      15.33802 
1 1 1 -10 15 7  o 82.27452 9.891320  20.79796       4.867051  0.000000       0.000000  20.79796       4.867051  ?        ?        82.27452 9.891320 ?              ?        
1 1 1 -10 15 8  f 128.8719 7.485512  49.27689       5.641327  61.37260       9.240037  42.08895       7.122955  140.8405 10.96983 116.9034 10.18795 23.93715       14.97102 
1 1 1 -10 15 9  o 123.7862 6.420828  46.87009       4.686341  46.48888       6.126496  47.40773       7.275646  123.4248 8.299719 124.1475 9.799123 -0.7227097     12.84166 
1 1 1 -10 15 10 o 47.90999 8.756164  7.357481       2.605854  10.11014       3.774086  4.849607       3.602376  56.03200 11.64259 39.78799 13.08173 16.24401       17.51233 
1 1 1 -10 15 11 o 47.45334 8.297053  6.900573       2.428421  10.93324       3.741966  3.966422       3.191869  58.42623 11.11506 36.48045 12.32152 21.94577       16.59411 
1 1 1 -10 15 12 f 29.07610 8.670982  0.7310355      2.028341  1.487210       4.874826  0.5727118      2.230598  34.58529 14.35041 23.56691 9.737013 11.01837       17.34196 
1 1 1 -10 15 13 o 92.11548 9.043390  26.15884       4.982074  26.15884       4.982074  0.000000       0.000000  92.11548 9.043390 ?        ?        ?              ?        
1 1 1 -10 15 14 o 53.51344 16.33394  9.703187       5.705858  9.703187       5.705858  0.000000       0.000000  53.51344 16.33394 ?        ?        ?              ?        
1 1 1 -10 15 15 o 41.68893 15.92544  4.689799       5.530219  4.689799       5.530219  0.000000       0.000000  41.68893 15.92544 ?        ?        ?              ?        
1 1 1 -10 15 16 o 73.16918 10.04712  16.85582       4.396592  16.85582       4.396592  0.000000       0.000000  73.16918 10.04712 ?        ?        ?              ?        
1 1 1 -10 15 17 o 42.04675 13.01065  5.912151       3.605950  5.912151       3.605950  0.000000       0.000000  42.04675 13.01065 ?        ?        ?              ?        
1 1 1 -10 15 18 o 88.92908 9.794875  25.25182       5.209416  25.25182       5.209416  0.000000       0.000000  88.92908 9.794875 ?        ?        ?              ?        
1 1 1 -10 15 19 o 107.3453 8.604496  36.58236       5.524014  36.58236       5.524014  0.000000       0.000000  107.3453 8.604496 ?        ?        ?              ?        
1 1 1 -10 15 20 o 77.38892 15.48776  22.45460       6.918067  22.45460       6.918067  0.000000       0.000000  77.38892 15.48776 ?        ?        ?              ?        
1 1 1 -10 15 21 o 24.71236 11.77789  -4.225994      4.816613  -4.225994      4.816613  0.000000       0.000000  24.71236 11.77789 ?        ?        ?              ?        
1 1 1 -10 16 1  o 101.3551 9.200572  31.43473       5.271192  35.21144       9.281596  29.63670       6.404192  104.9781 14.78352 97.73213 10.95672 7.245949       18.40114 
1 1 1 -10 16 2  o 58.65784 8.257458  10.62620       2.736285  9.022380       3.455750  13.32167       4.480043  52.95758 11.25783 64.35812 12.08320 -11.40054      16.51492 
1 1 1 -10 16 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -10 16 4  o 142.0630 13.95064  64.15600       11.85281  64.15600       11.85281  0.000000       0.000000  142.0630 13.95064 ?        ?        ?              ?        
1 1 1 -10 16 5  o 166.0415 7.868855  85.84840       7.809534  85.08527       11.20254  86.56990       10.89267  165.1984 11.33873 166.8846 10.91370 -1.686142      15.73771 
1 1 1 -10 16 6  o 116.6194 6.501853  41.51726       4.494121  39.53696       5.915497  44.22044       6.911368  113.5233 8.712845 119.7154 9.653120 -6.192108      13.00371 
1 1 1 -10 16 7  o 31.75589 9.355714  0.5559791      2.877206  2.920186       4.793962  -0.7750851     3.597090  37.12384 14.64533 26.38794 11.64611 10.73590       18.71143 
1 1 1 -10 16 8  o 74.21504 9.951821  19.73486       3.872378  13.71907       6.937596  22.45732       4.667064  63.08418 17.67910 85.34591 9.143548 -22.26173      19.90364 
1 1 1 -10 16 9  o 56.03344 12.61050  10.32243       4.123912  10.32243       4.123912  0.000000       0.000000  56.03344 12.61050 ?        ?        ?              ?        
1 1 1 -10 16 10 o 88.67007 7.105714  24.78395       3.711962  28.89274       5.180257  20.44788       5.321609  96.68148 8.959045 80.65867 11.03178 16.02281       14.21143 
1 1 1 -10 16 11 o 37.16981 13.42853  3.961328       3.828880  3.961328       3.828880  0.000000       0.000000  37.16981 13.42853 ?        ?        ?              ?        
1 1 1 -10 16 12 o 59.91868 16.22810  12.56210       5.958919  12.56210       5.958919  0.000000       0.000000  59.91868 16.22810 ?        ?        ?              ?        
1 1 1 -10 16 13 o 107.6678 8.504014  36.04150       5.475907  36.04150       5.475907  0.000000       0.000000  107.6678 8.504014 ?        ?        ?              ?        
1 1 1 -10 16 14 o 64.07142 15.83576  14.64167       6.033282  14.64167       6.033282  0.000000       0.000000  64.07142 15.83576 ?        ?        ?              ?        
1 1 1 -10 16 15 o 91.32691 9.260365  26.44497       5.057934  26.44497       5.057934  0.000000       0.000000  91.32691 9.260365 ?        ?        ?              ?        
1 1 1 -10 16 16 o 67.55043 13.16598  15.89560       5.127823  15.89560       5.127823  0.000000       0.000000  67.55043 13.16598 ?        ?        ?              ?        
1 1 1 -10 16 17 o 49.28650 16.34381  9.313919       5.618551  9.313919       5.618551  0.000000       0.000000  49.28650 16.34381 ?        ?        ?              ?        
1 1 1 -10 16 18 o 66.34077 15.59791  16.96078       6.084473  16.96078       6.084473  0.000000       0.000000  66.34077 15.59791 ?        ?        ?              ?        
1 1 1 -10 17 1  o 76.88924 7.984194  18.37392       3.487311  13.35562       4.584598  25.26428       5.372095  63.79062 12.46399 89.98787 9.981904 -26.19725      15.96839 
1 1 1 -10 17 2  o 52.03784 9.575881  9.040995       3.011167  8.326016       4.178349  9.813538       4.343304  49.90849 13.61907 54.16720 13.46517 -4.258709      19.15176 
1 1 1 -10 17 3  o 41.39470 9.514191  5.468448       2.704391  4.973852       3.829604  5.960459       3.819587  39.96761 13.49644 42.82179 13.41363 -2.854179      19.02838 
1 1 1 -10 17 4  o 85.51762 10.46168  26.26701       4.679036  19.22930       8.104268  29.78595       5.730648  73.35571 18.48128 97.67953 9.809656 -24.32383      20.92336 
1 1 1 -10 17 5  o 34.95071 9.526853  2.929641       2.832296  3.668293       3.980192  2.171920       4.031240  36.63545 13.61493 33.26597 13.32956 3.369484       19.05371 
1 1 1 -10 17 6  o 59.55748 12.43968  11.76350       4.287970  11.76350       4.287970  0.000000       0.000000  59.55748 12.43968 ?        ?        ?              ?        
1 1 1 -10 17 7  o 70.69025 10.90179  15.86231       4.608967  15.86231       4.608967  0.000000       0.000000  70.69025 10.90179 ?        ?        ?              ?        
1 1 1 -10 17 8  o 39.79955 10.08494  4.871830       3.075384  3.136329       5.071950  5.880906       3.867449  37.36561 14.95883 42.23349 13.52988 -4.867882      20.16988 
1 1 1 -10 17 9  o 52.41582 10.26566  9.452751       3.186719  9.601864       5.670589  9.383922       3.852624  52.10454 16.34742 52.72711 12.42163 -0.6225739     20.53132 
1 1 1 -10 17 10 o 118.8317 8.886580  44.36625       6.315582  44.36625       6.315582  0.000000       0.000000  118.8317 8.886580 ?        ?        ?              ?        
1 1 1 -10 17 11 o 24.90742 11.19245  -1.027794      3.479236  -1.027794      3.479236  0.000000       0.000000  24.90742 11.19245 ?        ?        ?              ?        
1 1 1 -10 17 12 o 24.56096 11.27896  -1.916623      3.780111  -1.916623      3.780111  0.000000       0.000000  24.56096 11.27896 ?        ?        ?              ?        
1 1 1 -10 17 13 o 34.18835 12.80959  3.482214       3.537383  3.482214       3.537383  0.000000       0.000000  34.18835 12.80959 ?        ?        ?              ?        
1 1 1 -10 17 14 f 36.22495 13.17619  4.282732       3.695380  4.282732       3.695380  0.000000       0.000000  36.22495 13.17619 ?        ?        ?              ?        
1 1 1 -10 17 15 o 31.09717 13.19434  1.660224       4.264465  1.660224       4.264465  0.000000       0.000000  31.09717 13.19434 ?        ?        ?              ?        
1 1 1 -10 18 1  o 63.82130 8.444833  13.56645       3.150422  12.22026       4.433652  14.93933       4.477408  59.74993 12.79320 67.89267 11.02700 -8.142738      16.88967 
1 1 1 -10 18 2  o 96.39354 8.064760  30.69720       4.567366  26.97074       6.805464  33.75127       6.160978  90.09004 12.63091 102.6970 10.03103 -12.60699      16.12952 
1 1 1 -10 18 3  o 71.36058 8.364250  17.05574       3.421228  20.76604       4.862659  13.41872       4.814397  80.45924 10.10536 62.26192 13.33133 18.19732       16.72850 
1 1 1 -10 18 4  f 24.26038 7.533620  -0.2941004     2.105658  -0.5769285     2.949243  -0.2633283E-04 3.007306  23.59379 10.47239 24.92696 10.83286 -1.333166      15.06724 
1 1 1 -10 18 5  o 58.55222 8.600446  11.70003       2.912790  12.54729       4.197362  10.91298       4.045450  60.75061 11.97832 56.35384 12.34466 4.396778       17.20089 
1 1 1 -10 18 6  o 32.69959 12.80619  2.732675       3.641481  2.732675       3.641481  0.000000       0.000000  32.69959 12.80619 ?        ?        ?              ?        
1 1 1 -10 18 7  o 48.49802 9.468363  8.354262       2.853083  9.561884       4.095141  7.215209       3.977181  51.94325 13.16530 45.05280 13.61156 6.890457       18.93673 
1 1 1 -10 18 8  o 69.65266 9.353878  15.89027       3.595962  21.73433       6.308768  13.07783       4.376520  78.00417 14.03951 61.30116 12.36415 16.70301       18.70776 
1 1 1 -10 18 9  o 68.67966 14.87232  17.46786       5.931864  17.46786       5.931864  0.000000       0.000000  68.67966 14.87232 ?        ?        ?              ?        
1 1 1 -10 18 10 o 20.80385 10.21779  -7.423885      4.391868  -7.423885      4.391868  0.000000       0.000000  20.80385 10.21779 ?        ?        ?              ?        
1 1 1 -10 18 11 o 43.55042 15.98182  7.217170       5.453969  7.217170       5.453969  0.000000       0.000000  43.55042 15.98182 ?        ?        ?              ?        
1 1 1 -10 19 1  o 32.11808 9.366665  1.933299       2.843748  4.389038       4.706977  0.5217069      3.568665  37.07776 14.54851 27.15839 11.80164 9.919367       18.73333 
1 1 1 -10 19 2  o 108.1117 8.121572  40.10553       5.247790  39.32516       7.493770  40.85652       7.351273  106.7750 11.73503 109.4483 11.23071 -2.673294      16.24314 
1 1 1 -10 19 3  o 41.55038 9.034584  5.349669       2.812278  1.114176       3.725331  10.96151       4.288106  28.64559 12.24776 54.45516 13.28485 -25.80957      18.06917 
1 1 1 -10 19 4  o 41.41440 8.724067  6.268684       2.503479  3.377987       3.693998  8.724181       3.404591  33.38660 12.94698 49.44220 11.69671 -16.05560      17.44813 
1 1 1 -9  0  1  o 77.55064 9.047085  18.73359       4.046863  18.73359       4.046863  0.000000       0.000000  77.55064 9.047085 77.55064 9.047085 -0.000000      0.000000 
1 1 1 -9  0  2  o 121.0680 14.18071  45.76765       9.899292  45.76765       9.899292  0.000000       0.000000  121.0680 14.18071 121.0680 14.18071 -0.000000      0.000000 
1 1 1 -9  0  3  o 15.38879 8.418540  0.9883619      1.107030  0.9883619      1.107030  0.000000       0.000000  15.38879 8.418540 15.38879 8.418540 -0.000000      0.000000 
1 1 1 -9  0  4  o 58.59120 7.004110  10.70782       2.361617  10.70782       2.361617  0.000000       0.000000  58.59120 7.004110 58.59120 7.004110 -0.000000      0.000000 
1 1 1 -9  0  5  o 411.1769 36.91349  556.0035       86.77583  561.2424       122.7260  550.7657       122.7131  413.4314 51.84429 408.9225 52.56037 -0.000000      0.000000 
1 1 1 -9  0  6  o 120.0062 13.93042  44.94299       9.646720  44.94299       9.646720  0.000000       0.000000  120.0062 13.93042 120.0062 13.93042 -0.000000      0.000000 
1 1 1 -9  0  7  o 27.79796 8.790914  2.912337       1.285152  0.000000       0.000000  2.912337       1.285152  27.79796 8.790914 27.79796 8.790914 -0.000000      0.000000 
1 1 1 -9  0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  17 o 25.31168 12.50822  2.827655       2.273473  0.000000       0.000000  2.827655       2.273473  25.31168 12.50822 25.31168 12.50822 -0.000000      0.000000 
1 1 1 -9  0  18 o 157.2695 9.613782  74.98313       8.965017  0.000000       0.000000  74.98313       8.965017  157.2695 9.613782 157.2695 9.613782 -0.000000      0.000000 
1 1 1 -9  0  19 o 34.86510 13.74211  5.023493       2.752691  0.000000       0.000000  5.023493       2.752691  34.86510 13.74211 34.86510 13.74211 -0.000000      0.000000 
1 1 1 -9  0  20 o 218.0981 11.42201  144.1897       14.80513  0.000000       0.000000  144.1897       14.80513  218.0981 11.42201 218.0981 11.42201 -0.000000      0.000000 
1 1 1 -9  0  21 o 107.2649 9.343349  35.33502       5.889243  0.000000       0.000000  35.33502       5.889243  107.2649 9.343349 107.2649 9.343349 -0.000000      0.000000 
1 1 1 -9  0  22 o 61.26807 10.37935  12.21106       3.475495  0.000000       0.000000  12.21106       3.475495  61.26807 10.37935 61.26807 10.37935 -0.000000      0.000000 
1 1 1 -9  0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  24 o 45.39999 13.14044  7.595431       3.095797  0.000000       0.000000  7.595431       3.095797  45.39999 13.14044 45.39999 13.14044 -0.000000      0.000000 
1 1 1 -9  0  25 f 61.97158 12.59977  12.95173       4.132714  0.000000       0.000000  12.95173       4.132714  61.97158 12.59977 61.97158 12.59977 -0.000000      0.000000 
1 1 1 -9  0  26 o 114.3080 10.59560  40.55060       7.100441  0.000000       0.000000  40.55060       7.100441  114.3080 10.59560 114.3080 10.59560 -0.000000      0.000000 
1 1 1 -9  0  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  28 o 120.0546 11.27802  44.97816       7.933406  0.000000       0.000000  44.97816       7.933406  120.0546 11.27802 120.0546 11.27802 -0.000000      0.000000 
1 1 1 -9  0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  32 o 124.3447 12.24177  49.66976       8.901191  0.000000       0.000000  49.66976       8.901191  124.3447 12.24177 124.3447 12.24177 -0.000000      0.000000 
1 1 1 -9  0  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  0  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  1  1  o 222.7491 15.87489  146.0766       20.14422  135.0441       24.57370  168.6785       35.17256  210.9184 19.48093 234.5797 25.07074 -23.66129      31.74978 
1 1 1 -9  1  2  o 118.2218 9.556844  42.11416       6.738494  38.12601       9.431181  46.27336       9.631310  112.4694 14.02121 123.9743 12.98995 -11.50495      19.11369 
1 1 1 -9  1  3  o 103.8285 7.431327  32.30968       4.614548  0.000000       0.000000  32.30968       4.614548  ?        ?        103.8285 7.431327 ?              ?        
1 1 1 -9  1  4  o 138.6744 13.81308  57.96331       11.45600  0.000000       0.000000  57.96331       11.45600  ?        ?        138.6744 13.81308 ?              ?        
1 1 1 -9  1  5  o 156.5284 16.89123  74.14722       15.81250  0.000000       0.000000  74.14722       15.81250  ?        ?        156.5284 16.89123 ?              ?        
1 1 1 -9  1  6  o 102.0753 10.94899  31.31338       6.684073  0.000000       0.000000  31.31338       6.684073  ?        ?        102.0753 10.94899 ?              ?        
1 1 1 -9  1  7  o 228.6516 25.68147  160.5465       35.11886  0.000000       0.000000  160.5465       35.11886  ?        ?        228.6516 25.68147 ?              ?        
1 1 1 -9  1  8  f 139.9664 15.25745  59.10854       12.77180  0.000000       0.000000  59.10854       12.77180  ?        ?        139.9664 15.25745 ?              ?        
1 1 1 -9  1  9  o 193.5935 21.49931  113.8898       24.89211  0.000000       0.000000  113.8898       24.89211  ?        ?        193.5935 21.49931 ?              ?        
1 1 1 -9  1  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  1  11 o 214.6840 23.85180  140.0089       30.62436  0.000000       0.000000  140.0089       30.62436  ?        ?        214.6840 23.85180 ?              ?        
1 1 1 -9  1  12 o 341.1767 39.00134  361.3835       79.58022  0.000000       0.000000  361.3835       79.58022  ?        ?        341.1767 39.00134 ?              ?        
1 1 1 -9  1  13 o 216.2694 23.98195  141.8778       31.01886  0.000000       0.000000  141.8778       31.01886  ?        ?        216.2694 23.98195 ?              ?        
1 1 1 -9  1  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  1  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  1  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  1  17 o 236.9683 8.315740  169.5128       11.70304  194.6833       16.69807  145.2124       16.40695  254.4079 10.97462 219.5287 12.49655 34.87927       16.63148 
1 1 1 -9  1  18 o 277.6309 9.256799  233.0090       15.35534  222.2234       21.77545  243.6771       21.65649  271.1628 13.42736 284.0990 12.74595 -12.93622      18.51360 
1 1 1 -9  1  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  1  20 o 236.8187 8.487069  170.0194       11.98345  186.4439       17.03326  153.9229       16.86235  248.2847 11.47101 225.3527 12.51149 22.93193       16.97414 
1 1 1 -9  1  21 o 180.5148 10.34379  98.55299       11.16706  0.000000       0.000000  98.55299       11.16706  ?        ?        180.5148 10.34379 ?              ?        
1 1 1 -9  1  22 o 113.0993 6.698576  38.82683       4.506756  37.21921       6.643251  40.19750       6.134176  110.8456 10.02111 115.3529 8.891630 -4.507263      13.39715 
1 1 1 -9  1  23 o 200.1918 7.917106  122.2747       9.454494  111.8005       13.31712  132.9191       13.42488  191.3877 11.63456 208.9959 10.74055 -17.60820      15.83421 
1 1 1 -9  1  24 o 128.5471 9.787472  50.24776       7.524528  0.000000       0.000000  50.24776       7.524528  ?        ?        128.5471 9.787472 ?              ?        
1 1 1 -9  1  25 o 258.4233 13.31800  206.8539       20.58340  0.000000       0.000000  206.8539       20.58340  ?        ?        258.4233 13.31800 ?              ?        
1 1 1 -9  1  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  1  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  1  28 o 163.6639 11.30301  83.02508       11.06352  0.000000       0.000000  83.02508       11.06352  ?        ?        163.6639 11.30301 ?              ?        
1 1 1 -9  1  29 o 92.17120 11.23437  26.44789       6.192848  0.000000       0.000000  26.44789       6.192848  ?        ?        92.17120 11.23437 ?              ?        
1 1 1 -9  1  30 o 34.48385 13.57327  2.522332       4.109156  2.522332       4.109156  0.000000       0.000000  34.48385 13.57327 ?        ?        ?              ?        
1 1 1 -9  1  31 o 57.59658 10.54576  11.59081       3.804678  7.573784       5.542315  15.17102       5.232311  47.85456 16.23595 67.33861 13.46277 -19.48405      21.09152 
1 1 1 -9  1  32 o 61.68711 10.51215  13.67771       3.934902  9.475798       5.676403  17.56466       5.459515  51.45077 16.38187 71.92345 13.17784 -20.47269      21.02430 
1 1 1 -9  1  33 o 79.99565 10.44093  23.30969       4.774291  33.58995       6.916663  13.95398       6.598315  100.3819 11.52112 59.60938 17.41597 40.77254       20.88187 
1 1 1 -9  1  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  2  1  o 157.6633 10.56294  72.13635       9.488943  66.17577       11.56180  84.43583       16.60827  148.2413 13.04098 167.0853 16.62035 -18.84399      21.12589 
1 1 1 -9  2  2  o 62.48724 5.242183  12.07623       1.895051  13.85061       2.512457  9.734558       2.886274  68.00360 6.177610 56.97087 8.471071 11.03273       10.48437 
1 1 1 -9  2  3  o 252.8997 19.69397  197.6113       29.76471  192.2149       42.50035  202.8059       41.69840  249.3202 28.50288 256.4792 27.18447 -7.158951      39.38794 
1 1 1 -9  2  4  o 268.5104 30.68348  224.1582       49.27335  224.1582       49.27335  0.000000       0.000000  268.5104 30.68348 ?        ?        ?              ?        
1 1 1 -9  2  5  o 315.7889 36.72674  315.0714       69.36263  315.0714       69.36263  0.000000       0.000000  315.7889 36.72674 ?        ?        ?              ?        
1 1 1 -9  2  6  o 80.67148 10.39805  19.54749       5.016701  0.000000       0.000000  19.54749       5.016701  ?        ?        80.67148 10.39805 ?              ?        
1 1 1 -9  2  7  o 110.4257 11.36402  36.64811       7.504961  0.000000       0.000000  36.64811       7.504961  ?        ?        110.4257 11.36402 ?              ?        
1 1 1 -9  2  8  o 85.37733 9.122346  21.86383       4.657956  21.86383       4.657956  0.000000       0.000000  85.37733 9.122346 ?        ?        ?              ?        
1 1 1 -9  2  9  o 592.8972 79.16252  1270.357       280.7019  1270.357       280.7019  0.000000       0.000000  592.8972 79.16252 ?        ?        ?              ?        
1 1 1 -9  2  10 o 314.8880 35.90869  307.8366       67.62417  0.000000       0.000000  307.8366       67.62417  ?        ?        314.8880 35.90869 ?              ?        
1 1 1 -9  2  11 o 129.6190 14.09477  50.50110       10.92630  0.000000       0.000000  50.50110       10.92630  ?        ?        129.6190 14.09477 ?              ?        
1 1 1 -9  2  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  2  13 o 470.8105 56.13886  716.0648       158.0724  0.000000       0.000000  716.0648       158.0724  ?        ?        470.8105 56.13886 ?              ?        
1 1 1 -9  2  14 o 240.5876 26.92505  176.6564       38.74147  0.000000       0.000000  176.6564       38.74147  ?        ?        240.5876 26.92505 ?              ?        
1 1 1 -9  2  15 o 133.3279 14.62074  53.54883       11.65834  0.000000       0.000000  53.54883       11.65834  ?        ?        133.3279 14.62074 ?              ?        
1 1 1 -9  2  16 o 262.2954 16.17410  214.7125       18.11568  216.7299       19.71970  203.8032       45.85653  268.3567 12.28688 256.2341 29.92388 12.12259       32.34820 
1 1 1 -9  2  17 o 518.5136 35.20112  870.8099       70.83877  859.8740       75.67647  948.2339       201.3591  528.4816 23.94334 508.5456 66.20567 19.93607       70.40224 
1 1 1 -9  2  18 o 358.4894 16.06285  390.4468       34.43857  390.4468       34.43857  0.000000       0.000000  358.4894 16.06285 ?        ?        ?              ?        
1 1 1 -9  2  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  2  20 o 343.3798 15.68736  360.4917       32.21595  360.4917       32.21595  0.000000       0.000000  343.3798 15.68736 ?        ?        ?              ?        
1 1 1 -9  2  21 o 161.5518 10.16425  78.94376       9.820497  78.94376       9.820497  0.000000       0.000000  161.5518 10.16425 ?        ?        ?              ?        
1 1 1 -9  2  22 o 156.3285 9.947969  74.05173       9.300769  0.000000       0.000000  74.05173       9.300769  ?        ?        156.3285 9.947969 ?              ?        
1 1 1 -9  2  23 o 93.49609 9.306843  26.49679       5.204058  0.000000       0.000000  26.49679       5.204058  ?        ?        93.49609 9.306843 ?              ?        
1 1 1 -9  2  24 o 71.23711 7.410487  15.46752       3.156212  15.90167       4.530154  15.05799       4.399814  72.20656 10.49035 70.26765 10.46966 1.938904       14.82097 
1 1 1 -9  2  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  2  26 o 253.2904 9.520777  200.0037       14.42239  200.1829       20.40783  199.8249       20.38487  253.4025 13.46603 253.1783 13.46280 0.2242279      19.04155 
1 1 1 -9  2  27 o 136.9600 7.767420  57.93864       6.352036  56.34249       9.163114  59.41526       8.813364  135.0000 11.34914 138.9199 10.60793 -3.919937      15.53484 
1 1 1 -9  2  28 o 62.94295 9.239262  12.86185       3.428297  9.153793       4.863543  16.52392       4.833286  52.84033 14.80031 73.04557 11.06375 -20.20524      18.47852 
1 1 1 -9  2  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  2  30 o 63.92210 10.71496  13.89818       4.059310  11.57095       5.813731  16.11208       5.670413  58.21130 16.13817 69.63291 14.09969 -11.42161      21.42993 
1 1 1 -9  2  31 o 139.9494 12.23562  63.04690       10.24102  63.04690       10.24102  0.000000       0.000000  139.9494 12.23562 ?        ?        ?              ?        
1 1 1 -9  2  32 f 169.9775 12.46201  95.42262       12.66852  95.42262       12.66852  0.000000       0.000000  169.9775 12.46201 ?        ?        ?              ?        
1 1 1 -9  2  33 o 113.0596 13.28427  44.28723       8.982381  44.28723       8.982381  0.000000       0.000000  113.0596 13.28427 ?        ?        ?              ?        
1 1 1 -9  2  34 o 113.9347 9.815345  46.92086       6.471232  34.25931       8.810533  61.75292       9.535851  94.69673 15.55682 133.1727 11.97286 -38.47600      19.63069 
1 1 1 -9  3  1  o 231.9501 15.10417  162.4345       20.95258  162.4345       20.95258  0.000000       0.000000  231.9501 15.10417 ?        ?        ?              ?        
1 1 1 -9  3  2  o 284.4815 13.01234  243.7367       22.13888  243.7367       22.13888  0.000000       0.000000  284.4815 13.01234 ?        ?        ?              ?        
1 1 1 -9  3  3  o 274.8634 13.78638  232.2915       22.21402  213.5221       34.18030  246.0164       29.22844  264.6455 21.59559 285.0812 17.14315 -20.43570      27.57276 
1 1 1 -9  3  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  3  5  o 79.56328 12.19089  19.04337       5.800889  0.000000       0.000000  19.04337       5.800889  ?        ?        79.56328 12.19089 ?              ?        
1 1 1 -9  3  6  o 149.5888 13.74384  67.40459       12.29571  0.000000       0.000000  67.40459       12.29571  ?        ?        149.5888 13.74384 ?              ?        
1 1 1 -9  3  7  o 87.38304 8.947316  23.88278       4.225664  25.02073       5.185460  21.63325       7.290749  91.32339 9.494212 83.44269 15.16832 7.880699       17.89463 
1 1 1 -9  3  8  o 202.9922 22.52303  125.3113       27.34338  125.3113       27.34338  0.000000       0.000000  202.9922 22.52303 ?        ?        ?              ?        
1 1 1 -9  3  9  f 448.8539 35.48446  649.0165       95.02818  604.9648       135.0173  692.2591       133.7716  432.4379 52.20588 465.2699 48.07426 -32.83194      70.96893 
1 1 1 -9  3  10 o 115.0769 8.449704  39.43011       5.791818  35.78665       7.793905  43.92356       8.655401  109.1885 11.93526 120.9654 11.96409 -11.77689      16.89941 
1 1 1 -9  3  11 o 420.6287 48.66700  560.3351       122.4277  0.000000       0.000000  560.3351       122.4277  ?        ?        420.6287 48.66700 ?              ?        
1 1 1 -9  3  12 o 352.7691 40.02935  387.0666       84.45307  0.000000       0.000000  387.0666       84.45307  ?        ?        352.7691 40.02935 ?              ?        
1 1 1 -9  3  13 o 418.9937 49.01097  558.9052       122.8138  0.000000       0.000000  558.9052       122.8138  ?        ?        418.9937 49.01097 ?              ?        
1 1 1 -9  3  14 o 79.65123 9.933876  19.03028       4.732139  0.000000       0.000000  19.03028       4.732139  ?        ?        79.65123 9.933876 ?              ?        
1 1 1 -9  3  15 o 252.9897 28.59410  197.3912       43.26390  0.000000       0.000000  197.3912       43.26390  ?        ?        252.9897 28.59410 ?              ?        
1 1 1 -9  3  16 o 242.5481 15.22078  199.9825       15.48548  209.8879       16.99172  151.4256       37.62053  264.2188 10.75295 220.8774 28.47917 43.34134       30.44156 
1 1 1 -9  3  17 o 202.0612 7.554147  122.5410       9.097386  137.6206       13.21617  108.9615       12.54161  213.8851 10.33187 190.2373 11.02329 23.64775       15.10829 
1 1 1 -9  3  18 o 275.0316 12.90106  228.7247       21.22043  0.000000       0.000000  228.7247       21.22043  ?        ?        275.0316 12.90106 ?              ?        
1 1 1 -9  3  19 o 95.13580 8.208867  27.21243       4.670609  0.000000       0.000000  27.21243       4.670609  ?        ?        95.13580 8.208867 ?              ?        
1 1 1 -9  3  20 o 253.6613 8.921959  195.4121       13.52596  205.1360       19.26432  185.9575       18.99572  259.9543 12.39111 247.3683 12.84001 12.58604       17.84392 
1 1 1 -9  3  21 o 209.3180 6.722527  131.4310       8.359319  140.8608       12.72916  124.2805       11.08447  215.7834 9.863598 202.8525 9.136680 12.93094       13.44505 
1 1 1 -9  3  22 o 146.5399 10.14029  74.42622       7.470743  85.30241       8.928802  49.04002       13.64123  167.9525 8.889155 125.1273 18.22869 42.82519       20.28058 
1 1 1 -9  3  23 o 222.2547 12.02209  151.2431       15.98002  151.2431       15.98002  0.000000       0.000000  222.2547 12.02209 ?        ?        ?              ?        
1 1 1 -9  3  24 o 91.85969 10.37415  25.74693       5.699331  25.74693       5.699331  0.000000       0.000000  91.85969 10.37415 ?        ?        ?              ?        
1 1 1 -9  3  25 o 195.3479 11.70412  117.4807       13.67394  117.4807       13.67394  0.000000       0.000000  195.3479 11.70412 ?        ?        ?              ?        
1 1 1 -9  3  26 o 93.97679 10.72228  27.14737       6.026345  27.14737       6.026345  0.000000       0.000000  93.97679 10.72228 ?        ?        ?              ?        
1 1 1 -9  3  27 o 135.5745 10.73281  56.67762       8.702377  56.67762       8.702377  0.000000       0.000000  135.5745 10.73281 ?        ?        ?              ?        
1 1 1 -9  3  28 f 41.13685 9.781112  5.023993       2.824013  5.927849       4.329442  4.354638       3.725724  43.70873 14.33981 38.56497 13.30603 5.143757       19.56222 
1 1 1 -9  3  29 o 269.6423 14.55002  233.5108       23.46378  233.5108       23.46378  0.000000       0.000000  269.6423 14.55002 ?        ?        ?              ?        
1 1 1 -9  3  30 o 95.29818 13.19337  29.17915       7.519461  29.17915       7.519461  0.000000       0.000000  95.29818 13.19337 ?        ?        ?              ?        
1 1 1 -9  3  31 o 212.2618 9.612498  148.3746       12.18430  149.8687       16.85177  146.7378       17.63748  213.9816 13.16809 210.5420 14.00721 3.439651       19.22500 
1 1 1 -9  3  32 o 40.37989 10.97756  4.686729       3.678371  3.702015       4.761845  6.143694       5.792216  37.21413 14.62313 43.54565 16.37654 -6.331524      21.95511 
1 1 1 -9  3  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  4  1  o 174.9731 8.352969  92.23905       8.722178  88.63305       12.59429  95.56269       12.09114  171.6420 12.26885 178.3042 11.33860 -6.662155      16.70594 
1 1 1 -9  4  2  o 45.86486 14.33524  6.285039       4.365179  6.285039       4.365179  0.000000       0.000000  45.86486 14.33524 ?        ?        ?              ?        
1 1 1 -9  4  3  o 66.31071 15.55672  13.80166       6.063063  13.80166       6.063063  0.000000       0.000000  66.31071 15.55672 ?        ?        ?              ?        
1 1 1 -9  4  4  o 71.01156 10.18054  16.21065       4.115583  12.60102       6.571213  18.54044       5.279244  63.47232 16.97909 78.55079 11.23764 -15.07846      20.36109 
1 1 1 -9  4  5  o 221.1575 15.40806  147.5328       20.37961  0.000000       0.000000  147.5328       20.37961  ?        ?        221.1575 15.40806 ?              ?        
1 1 1 -9  4  6  o 163.9293 13.16400  80.83535       12.90597  0.000000       0.000000  80.83535       12.90597  ?        ?        163.9293 13.16400 ?              ?        
1 1 1 -9  4  7  o 428.8195 28.93822  589.0216       61.04051  560.5140       128.1862  597.3813       69.41592  415.5493 51.57896 442.0898 26.25442 -26.54044      57.87645 
1 1 1 -9  4  8  f 485.1968 35.21501  806.7623       80.14481  661.7783       170.7357  847.7374       90.76617  444.3275 64.25027 526.0662 28.84943 -81.73877      70.43002 
1 1 1 -9  4  9  o 407.7111 24.87372  505.1579       60.65123  0.000000       0.000000  505.1579       60.65123  ?        ?        407.7111 24.87372 ?              ?        
1 1 1 -9  4  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  4  11 o 401.2271 26.25121  497.3389       52.84370  498.8578       110.0006  496.8832       60.25148  397.9475 46.21923 404.5065 24.90554 -6.558990      52.50241 
1 1 1 -9  4  12 o 622.3651 41.79436  1315.231       122.4248  1169.193       264.5374  1355.033       138.1039  582.1924 75.97562 662.5378 34.85371 -80.34534      83.58873 
1 1 1 -9  4  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  4  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  4  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  4  16 o 257.2762 28.68542  206.5736       44.13744  0.000000       0.000000  206.5736       44.13744  ?        ?        257.2762 28.68542 ?              ?        
1 1 1 -9  4  17 o 177.5227 6.714206  92.07368       7.025222  113.1587       11.10777  78.01665       9.069569  193.9707 9.575123 161.0747 9.414844 32.89601       13.42841 
1 1 1 -9  4  18 o 335.5929 10.95545  343.3184       21.89258  383.5223       31.20860  304.3666       30.71878  355.2649 14.68844 315.9209 16.25846 39.34402       21.91090 
1 1 1 -9  4  19 o 291.7723 9.238107  258.6819       16.04504  256.5452       23.81031  260.4594       21.71621  290.4441 13.70744 293.1006 12.38857 -2.656433      18.47621 
1 1 1 -9  4  20 o 106.8620 9.978142  34.52111       6.377042  34.52111       6.377042  0.000000       0.000000  106.8620 9.978142 ?        ?        ?              ?        
1 1 1 -9  4  21 o 326.8500 15.36734  329.3932       30.03956  329.3932       30.03956  0.000000       0.000000  326.8500 15.36734 ?        ?        ?              ?        
1 1 1 -9  4  22 o 161.6923 10.49765  79.50637       10.15144  79.50637       10.15144  0.000000       0.000000  161.6923 10.49765 ?        ?        ?              ?        
1 1 1 -9  4  23 o 188.1328 11.13271  108.1523       12.52597  108.1523       12.52597  0.000000       0.000000  188.1328 11.13271 ?        ?        ?              ?        
1 1 1 -9  4  24 o 153.8123 10.90892  72.43667       10.03504  72.43667       10.03504  0.000000       0.000000  153.8123 10.90892 ?        ?        ?              ?        
1 1 1 -9  4  25 o 44.85789 15.25646  5.983126       4.893885  5.983126       4.893885  0.000000       0.000000  44.85789 15.25646 ?        ?        ?              ?        
1 1 1 -9  4  26 o 284.8906 10.50235  256.5500       17.87475  262.7612       24.92929  249.9779       25.64325  288.8677 14.42994 280.9136 15.26350 7.954071       21.00470 
1 1 1 -9  4  27 o 81.91516 8.570291  22.20984       3.836186  14.05456       5.564808  29.59507       5.295572  65.46452 14.58663 98.36580 9.001656 -32.90128      17.14058 
1 1 1 -9  4  28 o 135.1120 11.19248  56.75715       9.044127  56.75715       9.044127  0.000000       0.000000  135.1120 11.19248 ?        ?        ?              ?        
1 1 1 -9  4  29 o 68.86037 10.02874  15.31452       3.911612  17.66834       6.338355  13.86661       4.971177  72.73304 15.06682 64.98769 13.23985 7.745346       20.05748 
1 1 1 -9  4  30 o 23.02623 10.95740  -4.713790      4.135269  0.000000       0.000000  -4.713790      4.135269  ?        ?        23.02623 10.95740 ?              ?        
1 1 1 -9  4  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  4  32 o 112.6824 12.25897  42.53373       8.261457  42.53373       8.261457  0.000000       0.000000  112.6824 12.25897 ?        ?        ?              ?        
1 1 1 -9  4  33 o 91.45766 12.80165  29.26778       7.002167  29.26778       7.002167  0.000000       0.000000  91.45766 12.80165 ?        ?        ?              ?        
1 1 1 -9  5  1  o 244.3412 10.51944  179.4664       14.81854  181.6652       24.51835  178.2010       18.60009  245.2681 16.71490 243.4143 12.77682 1.853867       21.03889 
1 1 1 -9  5  2  o 120.2473 12.89255  43.48653       9.271720  43.48653       9.271720  0.000000       0.000000  120.2473 12.89255 ?        ?        ?              ?        
1 1 1 -9  5  3  o 232.1221 12.31493  161.9465       17.09601  0.000000       0.000000  161.9465       17.09601  ?        ?        232.1221 12.31493 ?              ?        
1 1 1 -9  5  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  5  5  o 238.2801 16.89267  171.2695       24.07311  171.2695       24.07311  0.000000       0.000000  238.2801 16.89267 ?        ?        ?              ?        
1 1 1 -9  5  6  o 196.7194 11.34410  116.1545       13.34638  0.000000       0.000000  116.1545       13.34638  ?        ?        196.7194 11.34410 ?              ?        
1 1 1 -9  5  7  o 760.5137 32.02608  1776.771       145.6656  0.000000       0.000000  1776.771       145.6656  ?        ?        760.5137 32.02608 ?              ?        
1 1 1 -9  5  8  o 570.9017 24.37727  989.2700       83.23247  0.000000       0.000000  989.2700       83.23247  ?        ?        570.9017 24.37727 ?              ?        
1 1 1 -9  5  9  o 473.8987 31.00168  732.2719       57.68855  662.4918       157.7969  743.0370       61.97892  451.9944 58.37398 495.8032 20.90203 -43.80881      62.00335 
1 1 1 -9  5  10 o 604.9478 40.23708  1209.547       92.95693  1140.880       262.4268  1219.399       99.40196  576.8223 76.07114 633.0732 26.25396 -56.25092      80.47415 
1 1 1 -9  5  11 o 398.3687 17.91381  478.7017       42.67951  0.000000       0.000000  478.7017       42.67951  ?        ?        398.3687 17.91381 ?              ?        
1 1 1 -9  5  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  5  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  5  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  5  15 o 228.1657 8.581483  157.4509       11.65950  165.0362       16.02120  148.9100       17.00038  234.1264 11.44190 222.2051 12.79259 11.92133       17.16297 
1 1 1 -9  5  16 o 335.7973 11.06931  342.5806       22.20349  350.4242       30.88586  334.1916       31.94169  339.9235 15.19260 331.6711 16.10289 8.252441       22.13862 
1 1 1 -9  5  17 o 110.2833 6.129016  35.92004       4.006407  42.22540       6.167302  31.31635       5.269796  118.5061 8.701784 102.0605 8.633557 16.44555       12.25803 
1 1 1 -9  5  18 o 291.3579 13.88034  258.0814       24.18651  258.0814       24.18651  0.000000       0.000000  291.3579 13.88034 ?        ?        ?              ?        
1 1 1 -9  5  19 o 239.9807 12.30096  174.9305       17.65474  174.9305       17.65474  0.000000       0.000000  239.9807 12.30096 ?        ?        ?              ?        
1 1 1 -9  5  20 o 145.9168 10.30902  64.51348       8.996407  64.51348       8.996407  0.000000       0.000000  145.9168 10.30902 ?        ?        ?              ?        
1 1 1 -9  5  21 o 134.9915 10.35273  55.34715       8.358100  55.34715       8.358100  0.000000       0.000000  134.9915 10.35273 ?        ?        ?              ?        
1 1 1 -9  5  22 o 118.6242 10.19962  42.81394       7.236081  42.81394       7.236081  0.000000       0.000000  118.6242 10.19962 ?        ?        ?              ?        
1 1 1 -9  5  23 o 262.6941 13.36545  213.3944       20.99811  213.3944       20.99811  0.000000       0.000000  262.6941 13.36545 ?        ?        ?              ?        
1 1 1 -9  5  24 o 33.35038 13.31093  1.902083       4.003051  1.902083       4.003051  0.000000       0.000000  33.35038 13.31093 ?        ?        ?              ?        
1 1 1 -9  5  25 o 95.88667 10.77059  28.26719       6.176522  28.26719       6.176522  0.000000       0.000000  95.88667 10.77059 ?        ?        ?              ?        
1 1 1 -9  5  26 o 94.00338 11.50214  27.36591       6.466486  27.36591       6.466486  0.000000       0.000000  94.00338 11.50214 ?        ?        ?              ?        
1 1 1 -9  5  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  5  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  5  29 o 41.90652 16.16525  4.496561       5.735185  4.496561       5.735185  0.000000       0.000000  41.90652 16.16525 ?        ?        ?              ?        
1 1 1 -9  5  30 o 139.7218 11.89759  62.67935       9.941898  62.67935       9.941898  0.000000       0.000000  139.7218 11.89759 ?        ?        ?              ?        
1 1 1 -9  5  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  5  32 o 40.10194 15.37209  5.195932       5.163716  5.195932       5.163716  0.000000       0.000000  40.10194 15.37209 ?        ?        ?              ?        
1 1 1 -9  5  33 o 80.04148 15.87126  24.96326       7.329160  24.96326       7.329160  0.000000       0.000000  80.04148 15.87126 ?        ?        ?              ?        
1 1 1 -9  6  1  o 595.4254 25.55892  1080.079       91.01569  1080.079       91.01569  0.000000       0.000000  595.4254 25.55892 ?        ?        ?              ?        
1 1 1 -9  6  2  o 224.2602 8.688935  150.9910       11.64621  152.2376       16.80462  149.8389       16.15502  225.1354 12.48069 223.3849 12.09226 1.750504       17.37787 
1 1 1 -9  6  3  o 371.4108 16.87178  415.7395       37.47673  0.000000       0.000000  415.7395       37.47673  ?        ?        371.4108 16.87178 ?              ?        
1 1 1 -9  6  4  o 385.3210 23.73289  450.5514       54.69146  450.5514       54.69146  0.000000       0.000000  385.3210 23.73289 ?        ?        ?              ?        
1 1 1 -9  6  5  o 444.2476 26.88931  601.0388       71.44159  601.0388       71.44159  0.000000       0.000000  444.2476 26.88931 ?        ?        ?              ?        
1 1 1 -9  6  6  o 219.7521 15.85677  145.3104       20.83983  145.3104       20.83983  0.000000       0.000000  219.7521 15.85677 ?        ?        ?              ?        
1 1 1 -9  6  7  o 212.6795 11.76107  135.7239       14.95957  0.000000       0.000000  135.7239       14.95957  ?        ?        212.6795 11.76107 ?              ?        
1 1 1 -9  6  8  o 45.57212 12.06931  6.454587       3.341616  0.000000       0.000000  6.454587       3.341616  ?        ?        45.57212 12.06931 ?              ?        
1 1 1 -9  6  9  f 671.9456 40.37730  1408.894       162.2623  1408.894       162.2623  0.000000       0.000000  671.9456 40.37730 ?        ?        ?              ?        
1 1 1 -9  6  10 o 155.0291 9.662379  70.68980       8.008035  75.78917       15.49174  68.83034       9.354833  158.5795 16.33453 151.4787 10.32615 7.100830       19.32476 
1 1 1 -9  6  11 o 110.3218 15.52531  36.69209       10.24349  36.69209       10.24349  0.000000       0.000000  110.3218 15.52531 ?        ?        ?              ?        
1 1 1 -9  6  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  6  13 o 401.6969 17.89857  489.6893       42.99948  0.000000       0.000000  489.6893       42.99948  ?        ?        401.6969 17.89857 ?              ?        
1 1 1 -9  6  14 o 273.6166 12.95927  225.9084       21.20652  225.9084       21.20652  0.000000       0.000000  273.6166 12.95927 ?        ?        ?              ?        
1 1 1 -9  6  15 o 101.4161 6.368360  30.91672       3.849600  30.85633       5.678643  30.96807       5.236507  101.3031 9.372931 101.5290 8.623931 -0.2258682     12.73672 
1 1 1 -9  6  16 o 251.2256 12.44005  190.8663       18.69098  190.8663       18.69098  0.000000       0.000000  251.2256 12.44005 ?        ?        ?              ?        
1 1 1 -9  6  17 o 270.1425 13.09710  221.4596       21.15993  221.4596       21.15993  0.000000       0.000000  270.1425 13.09710 ?        ?        ?              ?        
1 1 1 -9  6  18 o 65.35030 10.40026  12.91299       4.064791  12.91299       4.064791  0.000000       0.000000  65.35030 10.40026 ?        ?        ?              ?        
1 1 1 -9  6  19 o 40.84164 14.34834  4.555533       4.341660  4.555533       4.341660  0.000000       0.000000  40.84164 14.34834 ?        ?        ?              ?        
1 1 1 -9  6  20 o 95.70413 10.93498  27.85802       6.258858  27.85802       6.258858  0.000000       0.000000  95.70413 10.93498 ?        ?        ?              ?        
1 1 1 -9  6  21 o 55.83866 13.86931  9.984435       4.610768  9.984435       4.610768  0.000000       0.000000  55.83866 13.86931 ?        ?        ?              ?        
1 1 1 -9  6  22 o 244.5789 12.81262  184.3227       18.74146  184.3227       18.74146  0.000000       0.000000  244.5789 12.81262 ?        ?        ?              ?        
1 1 1 -9  6  23 o 70.73126 12.69852  15.88703       5.174277  15.88703       5.174277  0.000000       0.000000  70.73126 12.69852 ?        ?        ?              ?        
1 1 1 -9  6  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  6  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  6  26 o 140.3293 11.01388  60.93407       9.243464  60.93407       9.243464  0.000000       0.000000  140.3293 11.01388 ?        ?        ?              ?        
1 1 1 -9  6  27 o 201.3103 12.24016  127.0565       14.73667  127.0565       14.73667  0.000000       0.000000  201.3103 12.24016 ?        ?        ?              ?        
1 1 1 -9  6  28 o 167.1646 11.82310  88.02193       11.82013  88.02193       11.82013  0.000000       0.000000  167.1646 11.82310 ?        ?        ?              ?        
1 1 1 -9  6  29 f 272.3680 15.08420  245.6347       24.57110  245.6347       24.57110  0.000000       0.000000  272.3680 15.08420 ?        ?        ?              ?        
1 1 1 -9  6  30 o 112.4162 12.20932  41.19100       8.208554  41.19100       8.208554  0.000000       0.000000  112.4162 12.20932 ?        ?        ?              ?        
1 1 1 -9  6  31 o 70.13670 15.32960  17.89408       6.250659  17.89408       6.250659  0.000000       0.000000  70.13670 15.32960 ?        ?        ?              ?        
1 1 1 -9  6  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  7  1  o 451.5272 13.99793  615.9593       37.70790  671.3511       53.72721  562.1876       52.93564  471.7072 19.04476 431.3473 20.51988 40.35989       27.99586 
1 1 1 -9  7  2  o 435.8284 13.61517  573.1203       35.48470  584.1826       50.53921  562.3645       49.83410  439.9856 19.20630 431.6713 19.30310 8.314270       27.23035 
1 1 1 -9  7  3  o 418.9413 13.22408  529.4999       33.12527  523.4983       47.19713  535.3262       46.50299  416.5540 18.94515 421.3286 18.45498 -4.774628      26.44816 
1 1 1 -9  7  4  o 163.0567 7.570816  79.32911       7.363444  87.25113       10.84522  72.55395       10.02951  170.5741 10.63112 155.5394 10.78185 15.03464       15.14163 
1 1 1 -9  7  5  o 288.1230 9.990324  249.3293       17.20796  255.6460       24.76896  243.4359       23.92448  291.6406 14.20082 284.6055 14.05571 7.035065       19.98065 
1 1 1 -9  7  6  o 393.4828 12.55924  466.7118       29.55002  473.2380       42.28071  460.4799       41.31607  396.1557 17.84555 390.8099 17.67694 5.345825       25.11848 
1 1 1 -9  7  7  o 532.4351 31.88404  871.7465       101.5281  871.7465       101.5281  0.000000       0.000000  532.4351 31.88404 ?        ?        ?              ?        
1 1 1 -9  7  8  o 219.1053 15.84414  144.6546       20.76194  144.6546       20.76194  0.000000       0.000000  219.1053 15.84414 ?        ?        ?              ?        
1 1 1 -9  7  9  o 200.7613 11.26646  121.0485       13.52739  0.000000       0.000000  121.0485       13.52739  ?        ?        200.7613 11.26646 ?              ?        
1 1 1 -9  7  10 o 158.1662 10.19574  75.10971       9.644477  0.000000       0.000000  75.10971       9.644477  ?        ?        158.1662 10.19574 ?              ?        
1 1 1 -9  7  11 o 258.3428 10.90585  197.6712       15.99872  214.4108       27.80539  189.3865       19.56110  265.9712 17.48027 250.7144 13.04571 15.25681       21.81170 
1 1 1 -9  7  12 o 46.11119 10.38056  6.645460       2.793677  0.000000       0.000000  6.645460       2.793677  ?        ?        46.11119 10.38056 ?              ?        
1 1 1 -9  7  13 o 130.3365 6.564252  51.04736       5.114722  51.24473       7.344793  50.86153       7.126753  130.5725 9.405494 130.1006 9.159384 0.4719086      13.12850 
1 1 1 -9  7  14 o 133.1656 6.672055  53.10921       5.292513  60.26809       7.744457  46.83611       7.249522  141.5725 9.146730 124.7588 9.716101 16.81371       13.34411 
1 1 1 -9  7  15 o 115.7161 6.349291  40.58756       4.330967  38.35355       6.608457  42.26947       5.734025  112.8368 9.792709 118.5954 8.084357 -5.758537      12.69858 
1 1 1 -9  7  16 o 112.4888 9.611736  38.15308       6.466323  38.15308       6.466323  0.000000       0.000000  112.4888 9.611736 ?        ?        ?              ?        
1 1 1 -9  7  17 o 284.7293 13.69636  247.2511       23.32296  247.2511       23.32296  0.000000       0.000000  284.7293 13.69636 ?        ?        ?              ?        
1 1 1 -9  7  18 o 66.79885 11.03358  13.54533       4.407901  13.54533       4.407901  0.000000       0.000000  66.79885 11.03358 ?        ?        ?              ?        
1 1 1 -9  7  19 f 214.6441 11.58825  140.4368       14.87590  140.4368       14.87590  0.000000       0.000000  214.6441 11.58825 ?        ?        ?              ?        
1 1 1 -9  7  20 o 141.5746 10.49112  61.01540       8.882871  61.01540       8.882871  0.000000       0.000000  141.5746 10.49112 ?        ?        ?              ?        
1 1 1 -9  7  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  7  23 o 49.52702 14.75261  7.840766       4.696424  7.840766       4.696424  0.000000       0.000000  49.52702 14.75261 ?        ?        ?              ?        
1 1 1 -9  7  24 o 132.3026 10.82859  53.91665       8.568140  53.91665       8.568140  0.000000       0.000000  132.3026 10.82859 ?        ?        ?              ?        
1 1 1 -9  7  25 o 178.6900 11.47627  99.02404       12.26443  99.02404       12.26443  0.000000       0.000000  178.6900 11.47627 ?        ?        ?              ?        
1 1 1 -9  7  26 o 155.4243 11.27774  75.11483       10.48304  75.11483       10.48304  0.000000       0.000000  155.4243 11.27774 ?        ?        ?              ?        
1 1 1 -9  7  27 o 109.5022 11.65240  37.62947       7.631054  37.62947       7.631054  0.000000       0.000000  109.5022 11.65240 ?        ?        ?              ?        
1 1 1 -9  7  28 o 173.1618 12.10368  95.47864       12.53475  95.47864       12.53475  0.000000       0.000000  173.1618 12.10368 ?        ?        ?              ?        
1 1 1 -9  7  29 o 47.65765 15.57644  7.725718       5.110144  7.725718       5.110144  0.000000       0.000000  47.65765 15.57644 ?        ?        ?              ?        
1 1 1 -9  7  30 o 137.7364 12.19080  62.86264       10.04216  62.86264       10.04216  0.000000       0.000000  137.7364 12.19080 ?        ?        ?              ?        
1 1 1 -9  7  31 o 71.57505 14.66235  18.79210       6.065356  18.79210       6.065356  0.000000       0.000000  71.57505 14.66235 ?        ?        ?              ?        
1 1 1 -9  7  32 o 86.75582 13.13124  27.07925       6.813192  27.07925       6.813192  0.000000       0.000000  86.75582 13.13124 ?        ?        ?              ?        
1 1 1 -9  8  1  o 226.9087 8.793394  154.7837       11.91704  151.2965       17.18782  158.0120       16.53747  224.4153 12.80625 229.4021 12.05384 -4.986786      17.58679 
1 1 1 -9  8  2  f 159.2491 10.58646  76.07849       10.08264  0.000000       0.000000  76.07849       10.08264  ?        ?        159.2491 10.58646 ?              ?        
1 1 1 -9  8  3  o 276.3922 9.835327  230.2725       16.21731  214.5532       23.14454  245.4345       22.73055  267.0371 14.49208 285.7473 13.30091 -18.71024      19.67065 
1 1 1 -9  8  4  o 203.6503 11.47809  124.5197       13.97979  0.000000       0.000000  124.5197       13.97979  ?        ?        203.6503 11.47809 ?              ?        
1 1 1 -9  8  5  o 452.5484 14.08760  620.2321       38.12601  627.0409       54.28751  613.6053       53.55656  454.9910 19.95037 450.1058 19.89536 4.885162       28.17521 
1 1 1 -9  8  6  o 644.0915 27.60994  1273.682       106.3553  1273.682       106.3553  0.000000       0.000000  644.0915 27.60994 ?        ?        ?              ?        
1 1 1 -9  8  7  o 327.6559 10.98455  324.1141       21.50987  320.2393       30.89839  327.7577       29.96230  325.6913 15.86293 329.6206 15.19898 -3.929352      21.96910 
1 1 1 -9  8  8  o 369.1959 11.83293  411.9796       26.02417  463.5903       37.52517  364.1555       36.12236  391.6303 16.02138 346.7614 17.41803 44.86887       23.66585 
1 1 1 -9  8  9  o 371.0110 17.37515  417.4145       38.55331  417.4145       38.55331  0.000000       0.000000  371.0110 17.37515 ?        ?        ?              ?        
1 1 1 -9  8  10 f 132.1810 13.20754  52.71903       10.44088  52.71903       10.44088  0.000000       0.000000  132.1810 13.20754 ?        ?        ?              ?        
1 1 1 -9  8  11 f 341.0652 15.61046  352.7726       31.84193  0.000000       0.000000  352.7726       31.84193  ?        ?        341.0652 15.61046 ?              ?        
1 1 1 -9  8  12 o 204.6532 6.875908  125.0112       8.221966  121.4762       10.48956  130.6431       13.24022  201.0538 8.723662 208.2526 10.63062 -7.198746      13.75182 
1 1 1 -9  8  13 o 473.9103 13.56936  697.6860       37.41630  728.0541       48.34381  652.3198       59.08789  488.5250 16.54656 459.2955 21.51097 29.22946       27.13873 
1 1 1 -9  8  14 o 89.49738 6.357068  23.90667       3.358423  25.37394       5.249303  22.88988       4.369794  91.76199 9.565166 87.23276 8.375969 4.529228       12.71414 
1 1 1 -9  8  15 o 91.89721 6.253636  25.05645       3.362029  27.27694       5.437021  23.68178       4.277956  95.08421 9.561066 88.71021 8.063366 6.373993       12.50727 
1 1 1 -9  8  16 o 279.8115 13.56923  239.0172       22.70738  239.0172       22.70738  0.000000       0.000000  279.8115 13.56923 ?        ?        ?              ?        
1 1 1 -9  8  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  8  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  8  19 o 76.97269 10.39861  18.03823       4.786943  18.03823       4.786943  0.000000       0.000000  76.97269 10.39861 ?        ?        ?              ?        
1 1 1 -9  8  20 o 101.9904 10.06307  31.69593       6.138129  31.69593       6.138129  0.000000       0.000000  101.9904 10.06307 ?        ?        ?              ?        
1 1 1 -9  8  21 o 91.55102 11.19228  25.72028       6.128131  25.72028       6.128131  0.000000       0.000000  91.55102 11.19228 ?        ?        ?              ?        
1 1 1 -9  8  22 o 140.5155 10.79467  60.64203       9.071519  60.64203       9.071519  0.000000       0.000000  140.5155 10.79467 ?        ?        ?              ?        
1 1 1 -9  8  23 o 155.3778 11.04633  74.45253       10.26487  74.45253       10.26487  0.000000       0.000000  155.3778 11.04633 ?        ?        ?              ?        
1 1 1 -9  8  24 o 135.4209 10.89263  56.66509       8.821951  56.66509       8.821951  0.000000       0.000000  135.4209 10.89263 ?        ?        ?              ?        
1 1 1 -9  8  25 o 188.0531 11.87612  110.3768       13.35677  110.3768       13.35677  0.000000       0.000000  188.0531 11.87612 ?        ?        ?              ?        
1 1 1 -9  8  26 o 80.97391 12.95654  20.78297       6.274521  20.78297       6.274521  0.000000       0.000000  80.97391 12.95654 ?        ?        ?              ?        
1 1 1 -9  8  27 o 103.8783 12.23328  34.34064       7.600011  34.34064       7.600011  0.000000       0.000000  103.8783 12.23328 ?        ?        ?              ?        
1 1 1 -9  8  28 o 117.3488 12.37902  44.54538       8.687828  44.54538       8.687828  0.000000       0.000000  117.3488 12.37902 ?        ?        ?              ?        
1 1 1 -9  8  29 f 57.60465 16.23261  12.13537       5.832047  12.13537       5.832047  0.000000       0.000000  57.60465 16.23261 ?        ?        ?              ?        
1 1 1 -9  8  30 o 37.16400 15.09996  3.622993       5.252016  3.622993       5.252016  0.000000       0.000000  37.16400 15.09996 ?        ?        ?              ?        
1 1 1 -9  8  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  9  1  o 239.0662 12.61292  172.0027       18.03350  0.000000       0.000000  172.0027       18.03350  ?        ?        239.0662 12.61292 ?              ?        
1 1 1 -9  9  2  o 168.6207 7.810555  85.17027       7.853530  88.93015       11.64926  82.03761       10.63328  171.9996 11.32465 165.2418 10.75972 6.757782       15.62111 
1 1 1 -9  9  3  o 237.5031 8.938646  169.5390       12.68610  178.3244       18.36296  161.5175       17.54658  243.3828 12.61555 231.6234 12.66670 11.75938       17.87729 
1 1 1 -9  9  4  o 98.89818 7.619240  29.80442       4.430065  23.87801       6.333035  35.48305       6.199224  89.08266 11.88700 108.7137 9.534693 -19.63104      15.23848 
1 1 1 -9  9  5  o 69.62758 8.458323  14.95971       3.327840  14.35658       5.361660  15.33765       4.244319  67.80080 13.69416 71.45435 9.931916 -3.653557      16.91665 
1 1 1 -9  9  6  o 137.3307 9.849105  56.66602       8.089295  0.000000       0.000000  56.66602       8.089295  ?        ?        137.3307 9.849105 ?              ?        
1 1 1 -9  9  7  o 64.66586 8.648632  12.77484       3.207292  13.13611       5.103402  12.53900       4.123328  64.77137 13.60704 64.56035 10.67913 0.2110214      17.29726 
1 1 1 -9  9  8  o 404.5715 12.77079  498.5415       30.77350  559.5879       44.18427  441.0315       42.88540  428.9589 17.22288 380.1842 18.86119 48.77469       25.54157 
1 1 1 -9  9  9  o 50.42349 15.16869  7.783601       4.947007  7.783601       4.947007  0.000000       0.000000  50.42349 15.16869 ?        ?        ?              ?        
1 1 1 -9  9  10 o 223.9053 8.617356  151.0752       11.49454  155.4339       17.12468  147.5011       15.50692  226.7544 12.62759 221.0562 11.72942 5.698273       17.23471 
1 1 1 -9  9  11 o 141.5032 6.832479  60.08755       5.782171  60.08755       5.782171  0.000000       0.000000  141.5032 6.832479 ?        ?        ?              ?        
1 1 1 -9  9  12 o 167.5870 7.122230  84.64407       7.135251  86.95535       10.28004  82.49550       9.911577  169.7854 10.12391 165.3886 10.02053 4.396820       14.24446 
1 1 1 -9  9  13 f 225.8006 11.75376  154.5001       15.87260  154.5001       15.87260  0.000000       0.000000  225.8006 11.75376 ?        ?        ?              ?        
1 1 1 -9  9  14 o 195.9577 8.743936  109.4431       9.625464  138.4434       17.56647  96.99994       11.50664  212.9464 13.79329 178.9691 10.75038 33.97720       17.48787 
1 1 1 -9  9  15 o 168.0110 9.447247  85.35551       9.492686  0.000000       0.000000  85.35551       9.492686  ?        ?        168.0110 9.447247 ?              ?        
1 1 1 -9  9  16 o 142.6670 8.480282  61.48550       7.235691  61.48550       7.235691  0.000000       0.000000  142.6670 8.480282 ?        ?        ?              ?        
1 1 1 -9  9  17 f 46.99489 10.39855  6.972750       2.845225  6.972750       2.845225  0.000000       0.000000  46.99489 10.39855 ?        ?        ?              ?        
1 1 1 -9  9  18 o 70.41806 11.02855  15.14538       4.644604  15.14538       4.644604  0.000000       0.000000  70.41806 11.02855 ?        ?        ?              ?        
1 1 1 -9  9  19 o 78.64898 10.68383  18.90891       5.025351  18.90891       5.025351  0.000000       0.000000  78.64898 10.68383 ?        ?        ?              ?        
1 1 1 -9  9  20 o 91.27611 10.60721  25.51847       5.790349  25.51847       5.790349  0.000000       0.000000  91.27611 10.60721 ?        ?        ?              ?        
1 1 1 -9  9  21 o 122.0585 10.23072  45.65971       7.468282  45.65971       7.468282  0.000000       0.000000  122.0585 10.23072 ?        ?        ?              ?        
1 1 1 -9  9  22 o 50.23273 15.37652  8.099742       5.052125  8.099742       5.052125  0.000000       0.000000  50.23273 15.37652 ?        ?        ?              ?        
1 1 1 -9  9  23 o 149.3976 11.03613  69.04861       9.860682  69.04861       9.860682  0.000000       0.000000  149.3976 11.03613 ?        ?        ?              ?        
1 1 1 -9  9  24 o 139.8810 11.28404  60.84615       9.439952  60.84615       9.439952  0.000000       0.000000  139.8810 11.28404 ?        ?        ?              ?        
1 1 1 -9  9  25 o 128.3120 11.29037  51.49069       8.664062  51.49069       8.664062  0.000000       0.000000  128.3120 11.29037 ?        ?        ?              ?        
1 1 1 -9  9  26 o 47.29519 17.34913  6.772466       6.426190  6.772466       6.426190  0.000000       0.000000  47.29519 17.34913 ?        ?        ?              ?        
1 1 1 -9  9  27 o 46.49192 16.10984  7.103859       5.464120  7.103859       5.464120  0.000000       0.000000  46.49192 16.10984 ?        ?        ?              ?        
1 1 1 -9  9  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  9  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  9  30 o 83.86343 12.50600  24.61604       6.272454  24.61604       6.272454  0.000000       0.000000  83.86343 12.50600 ?        ?        ?              ?        
1 1 1 -9  10 1  f 96.03342 12.79384  27.83682       7.348009  27.83682       7.348009  0.000000       0.000000  96.03342 12.79384 ?        ?        ?              ?        
1 1 1 -9  10 2  o 349.7576 16.22141  371.3957       33.93143  0.000000       0.000000  371.3957       33.93143  ?        ?        349.7576 16.22141 ?              ?        
1 1 1 -9  10 3  f 64.56219 13.48044  13.05976       5.037055  0.000000       0.000000  13.05976       5.037055  ?        ?        64.56219 13.48044 ?              ?        
1 1 1 -9  10 4  o 154.2413 7.841329  71.00951       7.157169  87.05209       10.64696  57.78328       9.667336  170.0506 10.46890 138.4320 11.67681 31.61861       15.68266 
1 1 1 -9  10 5  o 296.0323 14.21304  265.4518       25.16358  0.000000       0.000000  265.4518       25.16358  ?        ?        296.0323 14.21304 ?              ?        
1 1 1 -9  10 6  o 256.1503 9.301784  198.1875       14.23826  206.7158       20.64068  190.4452       19.66651  261.3884 13.20357 250.9122 13.10567 10.47618       18.60357 
1 1 1 -9  10 7  o 149.6839 9.886158  67.46915       8.850117  0.000000       0.000000  67.46915       8.850117  ?        ?        149.6839 9.886158 ?              ?        
1 1 1 -9  10 8  o 91.56625 7.978218  26.05336       4.157104  22.69503       6.780933  28.07558       5.261903  86.54567 13.10080 96.58684 9.109165 -10.04117      15.95644 
1 1 1 -9  10 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  10 10 o 43.19371 15.11715  5.090767       4.817219  5.090767       4.817219  0.000000       0.000000  43.19371 15.11715 ?        ?        ?              ?        
1 1 1 -9  10 11 o 220.0822 8.416972  145.7893       11.03179  160.2178       16.55138  134.2558       14.79805  229.7652 12.04491 210.3993 11.76017 19.36584       16.83394 
1 1 1 -9  10 12 o 118.3017 6.382503  42.30419       4.507090  40.97407       6.513819  43.52592       6.242792  116.4749 9.350978 120.1285 8.689337 -3.653557      12.76501 
1 1 1 -9  10 13 o 42.76326 10.90389  5.762513       2.797251  5.762513       2.797251  0.000000       0.000000  42.76326 10.90389 ?        ?        ?              ?        
1 1 1 -9  10 14 o 80.75169 10.59409  19.80990       5.116367  19.80990       5.116367  0.000000       0.000000  80.75169 10.59409 ?        ?        ?              ?        
1 1 1 -9  10 15 o 193.1555 11.05532  113.7009       12.77100  113.7009       12.77100  0.000000       0.000000  193.1555 11.05532 ?        ?        ?              ?        
1 1 1 -9  10 16 o 189.7953 8.981182  109.2111       10.19449  109.2111       10.19449  0.000000       0.000000  189.7953 8.981182 ?        ?        ?              ?        
1 1 1 -9  10 17 o 91.02676 8.166258  25.08908       4.445683  25.08908       4.445683  0.000000       0.000000  91.02676 8.166258 ?        ?        ?              ?        
1 1 1 -9  10 18 o 83.06780 8.532800  20.94510       4.239070  20.94510       4.239070  0.000000       0.000000  83.06780 8.532800 ?        ?        ?              ?        
1 1 1 -9  10 19 o 132.5133 10.20395  53.75101       8.086750  53.75101       8.086750  0.000000       0.000000  132.5133 10.20395 ?        ?        ?              ?        
1 1 1 -9  10 20 o 91.78120 10.43892  25.87116       5.730011  25.87116       5.730011  0.000000       0.000000  91.78120 10.43892 ?        ?        ?              ?        
1 1 1 -9  10 21 o 153.3373 10.77331  72.50755       9.879696  72.50755       9.879696  0.000000       0.000000  153.3373 10.77331 ?        ?        ?              ?        
1 1 1 -9  10 22 o 73.21455 11.68720  16.66736       5.117458  16.66736       5.117458  0.000000       0.000000  73.21455 11.68720 ?        ?        ?              ?        
1 1 1 -9  10 23 o 60.49888 15.55494  12.22747       5.659423  12.22747       5.659423  0.000000       0.000000  60.49888 15.55494 ?        ?        ?              ?        
1 1 1 -9  10 24 o 43.71030 15.75082  5.602334       5.262887  5.602334       5.262887  0.000000       0.000000  43.71030 15.75082 ?        ?        ?              ?        
1 1 1 -9  10 25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  10 26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  10 27 o 47.71078 15.82267  8.032058       5.265914  8.032058       5.265914  0.000000       0.000000  47.71078 15.82267 ?        ?        ?              ?        
1 1 1 -9  10 28 o 53.27641 16.30328  10.86072       5.679964  10.86072       5.679964  0.000000       0.000000  53.27641 16.30328 ?        ?        ?              ?        
1 1 1 -9  10 29 o 37.48975 14.86658  4.423669       4.963746  4.423669       4.963746  0.000000       0.000000  37.48975 14.86658 ?        ?        ?              ?        
1 1 1 -9  11 1  o 264.1970 9.758869  212.0858       15.39741  207.9996       22.24951  215.8413       21.33003  261.6307 14.21954 266.7632 13.36962 -5.132538      19.51774 
1 1 1 -9  11 2  o 313.9493 10.76232  300.0520       20.19875  307.4966       29.09291  293.1239       28.06548  317.6708 15.31312 310.2278 15.12674 7.443024       21.52464 
1 1 1 -9  11 3  o 165.4089 11.77946  82.75616       11.65281  82.75616       11.65281  0.000000       0.000000  165.4089 11.77946 ?        ?        ?              ?        
1 1 1 -9  11 4  o 123.2425 7.862271  45.72174       5.753311  47.33989       8.736650  44.48272       7.645006  125.0939 11.67784 121.3911 10.53040 3.702835       15.72454 
1 1 1 -9  11 5  o 154.9631 10.37405  72.49807       9.614419  0.000000       0.000000  72.49807       9.614419  ?        ?        154.9631 10.37405 ?              ?        
1 1 1 -9  11 6  o 85.44037 8.498321  21.59040       4.215771  24.32884       7.003823  20.03451       5.279262  89.47884 13.08786 81.40191 10.84407 8.076927       16.99664 
1 1 1 -9  11 7  o 214.3707 8.459741  138.2289       10.79988  153.5569       16.18335  125.9215       14.50139  224.9793 12.02761 203.7621 11.89980 21.21713       16.91948 
1 1 1 -9  11 8  f 133.9385 7.468066  55.03069       5.868919  49.78878       8.958426  58.97211       7.768078  128.0943 11.69380 139.7827 9.292103 -11.68834      14.93613 
1 1 1 -9  11 9  o 431.1394 11.70515  576.8199       28.44016  583.7321       34.98714  563.3564       48.82943  437.2838 13.37823 424.9950 19.21107 12.28882       23.41031 
1 1 1 -9  11 10 o 238.6986 7.738403  175.6902       10.47955  182.2071       13.05999  163.9078       17.56061  245.6189 8.890676 231.7784 12.66836 13.84052       15.47681 
1 1 1 -9  11 11 f 223.4691 7.631397  156.9165       9.607347  169.6757       12.05166  134.6714       15.91303  237.0296 8.501547 209.9086 12.67583 27.12093       15.26279 
1 1 1 -9  11 12 o 26.27861 7.178800  1.341155       1.629779  0.9906942E-01  2.654500  2.092648       2.064760  24.52215 10.40755 28.03507 9.890581 -3.512913      14.35760 
1 1 1 -9  11 13 f 246.5753 7.752200  189.3727       10.87101  199.8787       13.66382  171.2531       17.94445  256.9012 8.893236 236.2495 12.70027 20.65167       15.50440 
1 1 1 -9  11 14 o 180.0813 6.496891  100.8924       6.730125  109.2662       8.652518  88.06629       10.70851  190.1938 7.606761 169.9687 10.53450 20.22510       12.99378 
1 1 1 -9  11 15 o 118.9889 9.200490  43.01828       6.547321  43.01828       6.547321  0.000000       0.000000  118.9889 9.200490 ?        ?        ?              ?        
1 1 1 -9  11 16 o 90.01411 9.461730  24.67634       5.093631  24.67634       5.093631  0.000000       0.000000  90.01411 9.461730 ?        ?        ?              ?        
1 1 1 -9  11 17 o 170.0540 10.10864  88.45388       10.28077  88.45388       10.28077  0.000000       0.000000  170.0540 10.10864 ?        ?        ?              ?        
1 1 1 -9  11 18 o 92.31257 10.33454  26.14279       5.705559  26.14279       5.705559  0.000000       0.000000  92.31257 10.33454 ?        ?        ?              ?        
1 1 1 -9  11 19 o 39.97943 13.98210  4.584442       4.120636  4.584442       4.120636  0.000000       0.000000  39.97943 13.98210 ?        ?        ?              ?        
1 1 1 -9  11 20 o 34.58522 13.09333  2.846116       3.716987  2.846116       3.716987  0.000000       0.000000  34.58522 13.09333 ?        ?        ?              ?        
1 1 1 -9  11 21 f 163.7809 10.97172  83.17178       10.74692  83.17178       10.74692  0.000000       0.000000  163.7809 10.97172 ?        ?        ?              ?        
1 1 1 -9  11 22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  11 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  11 24 o 37.99044 15.10766  3.218358       5.139400  3.218358       5.139400  0.000000       0.000000  37.99044 15.10766 ?        ?        ?              ?        
1 1 1 -9  11 25 o 76.08566 14.82782  19.96339       6.504745  19.96339       6.504745  0.000000       0.000000  76.08566 14.82782 ?        ?        ?              ?        
1 1 1 -9  11 26 o 89.56217 13.32022  27.09932       7.134810  27.09932       7.134810  0.000000       0.000000  89.56217 13.32022 ?        ?        ?              ?        
1 1 1 -9  11 27 o 40.49245 15.41365  5.420475       5.168950  5.420475       5.168950  0.000000       0.000000  40.49245 15.41365 ?        ?        ?              ?        
1 1 1 -9  11 28 o 37.35541 14.84408  4.425156       4.958228  4.425156       4.958228  0.000000       0.000000  37.35541 14.84408 ?        ?        ?              ?        
1 1 1 -9  12 1  o 291.6455 10.40280  260.6577       18.12422  260.5159       26.25241  260.7870       25.05269  291.3989 15.06382 291.8922 14.35111 -0.4933167     20.80560 
1 1 1 -9  12 2  o 230.4625 9.100742  162.0178       12.51495  159.4916       18.24122  164.2644       17.20207  228.6017 13.34222 232.3233 12.38060 -3.721573      18.20148 
1 1 1 -9  12 3  o 92.65408 8.650439  26.39095       4.719617  24.34958       7.164163  27.95619       6.273296  89.29307 13.41533 96.01511 10.92471 -6.722038      17.30088 
1 1 1 -9  12 4  o 291.0558 14.89821  260.1589       25.93323  260.1589       25.93323  0.000000       0.000000  291.0558 14.89821 ?        ?        ?              ?        
1 1 1 -9  12 5  o 293.1094 15.02071  264.2221       26.33096  264.2221       26.33096  0.000000       0.000000  293.1094 15.02071 ?        ?        ?              ?        
1 1 1 -9  12 6  o 102.9829 11.88252  32.30403       7.318465  32.30403       7.318465  0.000000       0.000000  102.9829 11.88252 ?        ?        ?              ?        
1 1 1 -9  12 7  o 143.6626 6.657493  62.42593       5.699022  61.91629       7.721638  63.03571       8.446294  143.0901 9.023053 144.2351 9.791494 -1.144989      13.31499 
1 1 1 -9  12 8  o 62.09329 6.903676  11.60299       2.528206  11.18966       3.286658  12.20204       3.956699  60.81000 9.037187 63.37658 10.43898 -2.566578      13.80735 
1 1 1 -9  12 9  o 36.57909 8.070997  3.894334       1.976269  5.289243       2.993615  2.816819       2.631083  41.08619 11.64817 32.07199 11.17515 9.014198       16.14199 
1 1 1 -9  12 10 o 187.4491 6.609304  107.0157       7.107112  108.1859       8.906249  104.9640       11.79274  189.2507 7.868844 185.6474 10.62134 3.603302       13.21861 
1 1 1 -9  12 11 o 51.12389 7.418478  8.227796       2.225181  9.710198       3.087598  6.625810       3.209717  56.57595 9.125203 45.67182 11.69897 10.90413       14.83696 
1 1 1 -9  12 12 o 37.29192 7.943649  4.309586       1.922512  3.884190       2.820177  4.678897       2.627700  35.97691 11.55663 38.60692 10.90186 -2.630013      15.88730 
1 1 1 -9  12 13 o 254.2781 9.021654  199.5495       13.71099  200.9352       19.76981  198.2653       19.03178  254.9996 12.96333 253.5566 12.55042 1.442963       18.04331 
1 1 1 -9  12 14 o 93.09665 7.928259  26.26373       4.414263  26.26373       4.414263  0.000000       0.000000  93.09665 7.928259 ?        ?        ?              ?        
1 1 1 -9  12 15 o 79.98781 7.257326  19.36245       3.471736  19.36245       3.471736  0.000000       0.000000  79.98781 7.257326 ?        ?        ?              ?        
1 1 1 -9  12 16 o 84.25609 10.65514  21.81961       5.369166  21.81961       5.369166  0.000000       0.000000  84.25609 10.65514 ?        ?        ?              ?        
1 1 1 -9  12 17 o 131.1349 8.166667  52.32211       6.404856  52.32211       6.404856  0.000000       0.000000  131.1349 8.166667 ?        ?        ?              ?        
1 1 1 -9  12 18 o 100.9034 8.742208  31.09796       5.275618  31.09796       5.275618  0.000000       0.000000  100.9034 8.742208 ?        ?        ?              ?        
1 1 1 -9  12 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  12 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  12 21 o 64.38582 15.29471  13.95641       5.802173  13.95641       5.802173  0.000000       0.000000  64.38582 15.29471 ?        ?        ?              ?        
1 1 1 -9  12 22 o 131.8975 11.54913  55.06562       9.110291  55.06562       9.110291  0.000000       0.000000  131.8975 11.54913 ?        ?        ?              ?        
1 1 1 -9  12 23 o 32.10986 14.01594  0.000000       5.081586  0.000000       5.081586  0.000000       0.000000  32.10986 14.01594 ?        ?        ?              ?        
1 1 1 -9  12 24 f 33.96928 14.55603  1.128987       5.282768  1.128987       5.282768  0.000000       0.000000  33.96928 14.55603 ?        ?        ?              ?        
1 1 1 -9  12 25 o 95.42279 12.98558  30.92216       7.410708  30.92216       7.410708  0.000000       0.000000  95.42279 12.98558 ?        ?        ?              ?        
1 1 1 -9  12 26 o 71.06944 16.07395  19.39429       6.672080  19.39429       6.672080  0.000000       0.000000  71.06944 16.07395 ?        ?        ?              ?        
1 1 1 -9  13 1  o 159.2634 8.234256  77.72036       7.800121  74.39577       11.49595  80.55669       10.61832  155.8967 12.32997 162.6301 10.91713 -6.733398      16.46851 
1 1 1 -9  13 2  o 182.3145 8.629836  102.3075       9.348976  94.18202       13.63683  109.5132       12.84186  175.1575 13.01782 189.4714 11.33281 -14.31392      17.25967 
1 1 1 -9  13 3  o 177.9583 8.402604  97.96587       8.821889  87.47486       13.12612  106.6086       11.91387  168.7798 13.00378 187.1368 10.64504 -18.35698      16.80521 
1 1 1 -9  13 4  o 39.03670 9.717292  4.260203       2.802823  2.274888       4.938977  5.203278       3.404045  36.95533 14.77317 41.11806 12.62761 -4.162724      19.43458 
1 1 1 -9  13 5  o 211.4203 12.87519  137.3501       16.27971  137.3501       16.27971  0.000000       0.000000  211.4203 12.87519 ?        ?        ?              ?        
1 1 1 -9  13 6  f 109.6667 6.449511  36.30415       4.212197  34.70444       5.655946  38.29633       6.311758  107.0143 8.837245 112.3191 9.396163 -5.304726      12.89902 
1 1 1 -9  13 7  o 49.54550 7.710093  7.919980       2.342662  11.61471       3.258033  3.964832       3.370897  61.89736 8.801103 37.19365 12.66186 24.70371       15.42019 
1 1 1 -9  13 8  o 85.00876 10.48979  22.05054       5.333066  22.05054       5.333066  0.000000       0.000000  85.00876 10.48979 ?        ?        ?              ?        
1 1 1 -9  13 9  o 71.37579 11.30059  15.61199       4.823903  15.61199       4.823903  0.000000       0.000000  71.37579 11.30059 ?        ?        ?              ?        
1 1 1 -9  13 10 o 52.38506 8.451200  8.979216       2.645974  6.299013       4.085553  10.91559       3.472658  44.92448 13.84026 59.84563 9.702491 -14.92115      16.90240 
1 1 1 -9  13 11 o 63.19482 8.120335  11.46438       2.905460  20.10649       4.812962  6.509246       3.644438  81.14487 9.917565 45.24476 12.86084 35.90012       16.24067 
1 1 1 -9  13 12 o 59.56864 7.912021  11.63195       2.576819  9.558270       4.375965  12.73269       3.188197  54.38148 13.51406 64.75580 8.232282 -10.37431      15.82404 
1 1 1 -9  13 13 o 95.22924 7.744186  27.50949       4.410547  27.50949       4.410547  0.000000       0.000000  95.22924 7.744186 ?        ?        ?              ?        
1 1 1 -9  13 14 o 51.53443 13.38542  8.606974       4.162478  8.606974       4.162478  0.000000       0.000000  51.53443 13.38542 ?        ?        ?              ?        
1 1 1 -9  13 15 o 79.62897 9.597175  19.43240       4.570470  19.43240       4.570470  0.000000       0.000000  79.62897 9.597175 ?        ?        ?              ?        
1 1 1 -9  13 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  13 17 o 32.98458 12.10346  2.820347       3.128002  2.820347       3.128002  0.000000       0.000000  32.98458 12.10346 ?        ?        ?              ?        
1 1 1 -9  13 18 o 154.4493 11.50776  74.48972       10.62975  74.48972       10.62975  0.000000       0.000000  154.4493 11.50776 ?        ?        ?              ?        
1 1 1 -9  13 19 o 61.11513 14.23211  12.43587       5.104931  12.43587       5.104931  0.000000       0.000000  61.11513 14.23211 ?        ?        ?              ?        
1 1 1 -9  13 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  13 21 o 104.1136 8.265362  33.52963       5.146545  33.52963       5.146545  0.000000       0.000000  104.1136 8.265362 ?        ?        ?              ?        
1 1 1 -9  13 22 o 66.51704 16.06634  15.78341       6.319534  15.78341       6.319534  0.000000       0.000000  66.51704 16.06634 ?        ?        ?              ?        
1 1 1 -9  13 23 o 83.56682 13.40499  23.66905       6.699567  23.66905       6.699567  0.000000       0.000000  83.56682 13.40499 ?        ?        ?              ?        
1 1 1 -9  13 24 o 55.32907 16.51553  11.87677       5.881348  11.87677       5.881348  0.000000       0.000000  55.32907 16.51553 ?        ?        ?              ?        
1 1 1 -9  13 25 o 25.10959 11.04795  0.000000       3.213396  0.000000       3.213396  0.000000       0.000000  25.10959 11.04795 ?        ?        ?              ?        
1 1 1 -9  14 1  o 73.55051 10.37079  15.28709       4.034398  23.13055       7.883398  12.50404       4.695915  84.54943 16.17980 62.55157 12.97796 21.99786       20.74159 
1 1 1 -9  14 2  o 126.2589 8.230562  50.13134       5.990578  43.81337       9.470452  54.34551       7.734611  118.9541 13.31205 133.5636 9.682870 -14.60947      16.46112 
1 1 1 -9  14 3  o 154.3857 8.035421  73.34355       7.322901  71.76600       11.22335  74.51301       9.663183  152.5995 12.29768 156.1719 10.34596 -3.572418      16.07084 
1 1 1 -9  14 4  o 133.6588 6.588836  56.45876       4.995519  62.56703       6.370956  46.70856       8.049184  143.8388 7.405973 123.4788 10.89966 20.35999       13.17767 
1 1 1 -9  14 5  o 215.7171 7.367171  143.5018       9.039945  146.3273       11.24772  138.3466       15.19276  219.5212 8.567255 211.9129 11.98762 7.608292       14.73434 
1 1 1 -9  14 6  o 64.26892 7.738467  13.24098       2.796757  14.62234       3.631532  11.22750       4.384419  69.35569 8.755108 59.18216 12.76258 10.17353       15.47693 
1 1 1 -9  14 7  o 134.5309 7.211087  55.35210       5.709523  69.02972       8.319896  43.17714       7.849584  150.5087 9.242934 118.5531 11.07101 31.95561       14.42217 
1 1 1 -9  14 8  o 73.77334 6.219653  16.93141       2.658134  18.37378       3.455851  14.84184       4.159542  77.89312 7.418389 69.65356 9.985180 8.239563       12.43931 
1 1 1 -9  14 9  f 112.7260 6.244795  39.30853       4.129222  42.74318       5.495971  34.85688       6.256961  118.7078 7.741392 106.7442 9.801056 11.96356       12.48959 
1 1 1 -9  14 10 o 64.79794 12.44419  13.43242       4.647225  13.43242       4.647225  0.000000       0.000000  64.79794 12.44419 ?        ?        ?              ?        
1 1 1 -9  14 11 o 128.3711 7.740218  50.04706       5.942469  50.04706       5.942469  0.000000       0.000000  128.3711 7.740218 ?        ?        ?              ?        
1 1 1 -9  14 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  14 13 o 42.75764 15.30196  5.190794       4.959138  5.190794       4.959138  0.000000       0.000000  42.75764 15.30196 ?        ?        ?              ?        
1 1 1 -9  14 14 f 160.6150 8.097812  78.66113       7.778576  78.66113       7.778576  0.000000       0.000000  160.6150 8.097812 ?        ?        ?              ?        
1 1 1 -9  14 15 o 145.9930 7.744987  64.96629       6.762369  64.96629       6.762369  0.000000       0.000000  145.9930 7.744987 ?        ?        ?              ?        
1 1 1 -9  14 16 o 174.3096 10.91931  94.66218       11.38316  94.66218       11.38316  0.000000       0.000000  174.3096 10.91931 ?        ?        ?              ?        
1 1 1 -9  14 17 f 210.8941 9.078702  137.2842       11.45077  137.2842       11.45077  0.000000       0.000000  210.8941 9.078702 ?        ?        ?              ?        
1 1 1 -9  14 18 o 36.49240 15.04494  2.138950       5.309859  2.138950       5.309859  0.000000       0.000000  36.49240 15.04494 ?        ?        ?              ?        
1 1 1 -9  14 19 o 65.38823 12.22156  14.11248       4.603660  14.11248       4.603660  0.000000       0.000000  65.38823 12.22156 ?        ?        ?              ?        
1 1 1 -9  14 20 o 99.64294 12.60245  32.55202       7.510134  32.55202       7.510134  0.000000       0.000000  99.64294 12.60245 ?        ?        ?              ?        
1 1 1 -9  14 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  14 22 o 48.62435 16.07427  8.886168       5.436301  8.886168       5.436301  0.000000       0.000000  48.62435 16.07427 ?        ?        ?              ?        
1 1 1 -9  14 23 f 69.99960 15.65882  18.81901       6.391380  18.81901       6.391380  0.000000       0.000000  69.99960 15.65882 ?        ?        ?              ?        
1 1 1 -9  15 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  15 2  o 70.09284 10.94035  15.12952       4.586183  0.000000       0.000000  15.12952       4.586183  ?        ?        70.09284 10.94035 ?              ?        
1 1 1 -9  15 3  o 118.3849 7.064650  43.00480       4.986611  47.15818       7.095287  38.95095       7.009757  124.1629 9.555023 112.6069 10.40859 11.55605       14.12930 
1 1 1 -9  15 4  o 81.83060 6.978842  20.62320       3.296145  20.93191       4.171164  20.10989       5.378643  82.92139 8.410936 80.73979 11.13881 2.181602       13.95768 
1 1 1 -9  15 5  o 117.7643 6.104174  42.49239       4.126630  43.08994       5.181627  41.45619       6.823418  119.2275 7.266803 116.3011 9.810061 2.926369       12.20835 
1 1 1 -9  15 6  o 108.2845 6.175577  35.79993       3.929169  35.93228       5.110077  35.60851       6.145455  108.7336 7.858096 107.8354 9.528975 0.8981705      12.35115 
1 1 1 -9  15 7  o 45.52122 8.816837  6.451198       2.479851  4.973405       3.268738  8.455157       3.806430  39.92371 12.39293 51.11874 12.54439 -11.19503      17.63367 
1 1 1 -9  15 8  o 110.3078 8.300025  38.11908       5.202682  36.61018       8.737339  38.94799       6.475915  107.9290 13.53614 112.6866 9.609096 -4.757614      16.60005 
1 1 1 -9  15 9  o 80.77466 9.310153  19.99539       4.497573  0.000000       0.000000  19.99539       4.497573  ?        ?        80.77466 9.310153 ?              ?        
1 1 1 -9  15 10 o 129.8254 6.441667  52.30508       4.914540  56.15056       6.537148  47.30666       7.452973  135.7261 8.053391 123.9247 10.05600 11.80137       12.88333 
1 1 1 -9  15 11 f 35.10989 13.08415  3.120715       3.680917  3.120715       3.680917  0.000000       0.000000  35.10989 13.08415 ?        ?        ?              ?        
1 1 1 -9  15 12 o 67.71857 15.26288  15.26996       6.033521  15.26996       6.033521  0.000000       0.000000  67.71857 15.26288 ?        ?        ?              ?        
1 1 1 -9  15 13 o 77.27949 9.862358  18.47738       4.558178  18.47738       4.558178  0.000000       0.000000  77.27949 9.862358 ?        ?        ?              ?        
1 1 1 -9  15 14 o 93.62852 12.07470  27.70072       6.761309  27.70072       6.761309  0.000000       0.000000  93.62852 12.07470 ?        ?        ?              ?        
1 1 1 -9  15 15 o 31.81875 12.13386  2.431224       3.206888  2.431224       3.206888  0.000000       0.000000  31.81875 12.13386 ?        ?        ?              ?        
1 1 1 -9  15 16 o 67.41815 15.41104  15.64013       6.078275  15.64013       6.078275  0.000000       0.000000  67.41815 15.41104 ?        ?        ?              ?        
1 1 1 -9  15 17 o 38.34067 13.14990  4.610395       3.636168  4.610395       3.636168  0.000000       0.000000  38.34067 13.14990 ?        ?        ?              ?        
1 1 1 -9  15 18 o 82.48189 9.538486  21.54563       4.705267  21.54563       4.705267  0.000000       0.000000  82.48189 9.538486 ?        ?        ?              ?        
1 1 1 -9  15 19 o 115.7478 12.11971  44.59360       8.389799  44.59360       8.389799  0.000000       0.000000  115.7478 12.11971 ?        ?        ?              ?        
1 1 1 -9  15 20 o 69.33386 13.60873  17.12713       5.441510  17.12713       5.441510  0.000000       0.000000  69.33386 13.60873 ?        ?        ?              ?        
1 1 1 -9  15 21 o 36.18772 14.73005  3.656557       5.009350  3.656557       5.009350  0.000000       0.000000  36.18772 14.73005 ?        ?        ?              ?        
1 1 1 -9  16 1  o 108.9429 6.451016  34.91650       4.100028  30.08370       5.150071  43.28061       6.775218  99.18802 8.681758 118.6978 9.544082 -19.50983      12.90203 
1 1 1 -9  16 2  o 45.24756 8.615526  6.671013       2.368041  7.091993       3.066302  6.048894       3.727536  46.93922 11.09761 43.55589 13.18151 3.383335       17.23105 
1 1 1 -9  16 3  o 207.5885 8.290072  131.5547       10.29219  131.5547       10.29219  0.000000       0.000000  207.5885 8.290072 ?        ?        ?              ?        
1 1 1 -9  16 4  o 87.79531 9.957891  23.75507       5.228594  0.000000       0.000000  23.75507       5.228594  ?        ?        87.79531 9.957891 ?              ?        
1 1 1 -9  16 5  o 151.6624 10.30179  71.08205       9.344089  0.000000       0.000000  71.08205       9.344089  ?        ?        151.6624 10.30179 ?              ?        
1 1 1 -9  16 6  o 103.2745 6.591955  33.03476       4.020987  34.65164       5.370384  30.97188       6.066017  106.4277 8.437318 100.1213 10.13050 6.306435       13.18391 
1 1 1 -9  16 7  o 83.32835 8.049041  22.96279       3.668693  29.60605       5.009748  15.28007       5.387447  98.31332 8.520347 68.34340 13.65840 29.96992       16.09808 
1 1 1 -9  16 8  o 141.5502 6.486804  62.21080       5.371150  64.54279       6.993647  58.85735       8.386592  145.2782 8.049279 137.8223 10.17465 7.455872       12.97361 
1 1 1 -9  16 9  o 91.00420 8.053893  26.37268       4.234674  24.04148       6.737822  27.89472       5.444320  87.01847 12.94678 94.98991 9.583405 -7.971443      16.10779 
1 1 1 -9  16 10 o 42.65815 15.87006  5.069916       5.410757  5.069916       5.410757  0.000000       0.000000  42.65815 15.87006 ?        ?        ?              ?        
1 1 1 -9  16 11 o 52.36752 15.63073  9.262839       5.268150  9.262839       5.268150  0.000000       0.000000  52.36752 15.63073 ?        ?        ?              ?        
1 1 1 -9  16 12 o 22.92880 11.12491  -7.335426      4.766922  -7.335426      4.766922  0.000000       0.000000  22.92880 11.12491 ?        ?        ?              ?        
1 1 1 -9  16 13 o 67.15014 11.10456  14.32843       4.459587  14.32843       4.459587  0.000000       0.000000  67.15014 11.10456 ?        ?        ?              ?        
1 1 1 -9  16 14 o 75.81959 14.59950  19.71116       6.379919  19.71116       6.379919  0.000000       0.000000  75.81959 14.59950 ?        ?        ?              ?        
1 1 1 -9  16 15 o 23.45924 10.82698  -2.225666      3.544454  -2.225666      3.544454  0.000000       0.000000  23.45924 10.82698 ?        ?        ?              ?        
1 1 1 -9  16 16 f 34.78408 14.80288  1.721580       5.395881  1.721580       5.395881  0.000000       0.000000  34.78408 14.80288 ?        ?        ?              ?        
1 1 1 -9  16 17 o 44.42236 15.79533  7.039515       5.275957  7.039515       5.275957  0.000000       0.000000  44.42236 15.79533 ?        ?        ?              ?        
1 1 1 -9  16 18 o 37.19764 12.35658  4.757125       3.211036  4.757125       3.211036  0.000000       0.000000  37.19764 12.35658 ?        ?        ?              ?        
1 1 1 -9  16 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -9  17 1  o 70.46310 17.22533  17.19536       7.198028  17.19536       7.198028  0.000000       0.000000  70.46310 17.22533 ?        ?        ?              ?        
1 1 1 -9  17 2  o 89.26981 7.137408  24.55513       3.789909  22.08328       5.057724  27.72030       5.723247  84.21992 10.04139 94.31969 10.14597 -10.09977      14.27482 
1 1 1 -9  17 3  o 129.4576 7.082541  54.03305       5.253964  61.46845       6.871026  43.56488       8.152761  141.4509 8.122121 117.4643 11.60520 23.98667       14.16508 
1 1 1 -9  17 4  o 64.28444 8.029099  12.99574       2.978941  9.977617       3.968394  16.89199       4.508893  55.03354 12.35933 73.53534 10.25245 -18.50180      16.05820 
1 1 1 -9  17 5  o 63.20290 8.481489  12.95441       3.120682  10.46869       4.371014  15.53872       4.456858  56.03036 13.25188 70.37543 10.58916 -14.34507      16.96298 
1 1 1 -9  17 6  o 81.81559 9.643772  20.86626       4.718775  20.86626       4.718775  0.000000       0.000000  81.81559 9.643772 ?        ?        ?              ?        
1 1 1 -9  17 7  o 82.59476 9.173395  22.85482       4.226485  19.71310       6.685400  24.94644       5.454877  76.06329 15.22747 89.12621 10.23371 -13.06292      18.34679 
1 1 1 -9  17 8  o 110.0902 11.73154  38.77816       7.724141  38.77816       7.724141  0.000000       0.000000  110.0902 11.73154 ?        ?        ?              ?        
1 1 1 -9  17 9  o 145.3348 7.904446  65.31153       6.870485  65.31153       6.870485  0.000000       0.000000  145.3348 7.904446 ?        ?        ?              ?        
1 1 1 -9  17 10 o 90.95495 8.582550  25.81448       4.668625  25.81448       4.668625  0.000000       0.000000  90.95495 8.582550 ?        ?        ?              ?        
1 1 1 -9  17 11 o 60.58843 11.63569  12.24265       4.063008  12.24265       4.063008  0.000000       0.000000  60.58843 11.63569 ?        ?        ?              ?        
1 1 1 -9  17 12 o 69.96587 10.94872  15.90003       4.581373  15.90003       4.581373  0.000000       0.000000  69.96587 10.94872 ?        ?        ?              ?        
1 1 1 -9  17 13 o 45.30124 13.42743  7.235524       3.897726  7.235524       3.897726  0.000000       0.000000  45.30124 13.42743 ?        ?        ?              ?        
1 1 1 -9  17 14 o 70.23376 10.78119  16.29386       4.528549  16.29386       4.528549  0.000000       0.000000  70.23376 10.78119 ?        ?        ?              ?        
1 1 1 -9  17 15 o 35.53452 12.29414  4.237970       3.181658  4.237970       3.181658  0.000000       0.000000  35.53452 12.29414 ?        ?        ?              ?        
1 1 1 -9  17 16 o 52.18929 16.06696  10.95874       5.507030  10.95874       5.507030  0.000000       0.000000  52.18929 16.06696 ?        ?        ?              ?        
1 1 1 -9  18 1  o 86.64118 8.477647  24.67270       4.320402  23.11695       6.580518  25.85137       5.727792  83.46860 13.18229 89.81377 10.66346 -6.345169      16.95529 
1 1 1 -9  18 2  o 46.68842 9.902214  6.721025       3.066428  11.42334       4.961182  3.814071       3.900752  57.05658 14.50672 36.32026 13.48222 20.73632       19.80443 
1 1 1 -9  18 3  o 51.93298 9.096169  9.164495       2.931656  13.15933       4.260627  5.572448       4.040130  62.77643 11.78100 41.08953 13.86251 21.68690       18.19234 
1 1 1 -9  18 4  o 29.43486 8.361876  0.5326353      2.547918  -3.295484      3.680150  4.056892       3.531072  22.56896 10.61812 36.30075 12.92050 -13.73180      16.72375 
1 1 1 -9  18 5  o 40.65436 8.460435  5.672947       2.447394  1.919591       3.818085  8.290732       3.188619  31.54585 12.85241 49.76286 11.00598 -18.21701      16.92087 
1 1 1 -9  18 6  f 39.04117 10.13029  4.656868       2.853296  4.708648       5.634505  4.639011       3.308935  40.49591 15.90863 37.58642 12.54617 2.909496       20.26057 
1 1 1 -9  18 7  o 58.51702 13.28756  11.99011       4.544095  11.99011       4.544095  0.000000       0.000000  58.51702 13.28756 ?        ?        ?              ?        
1 1 1 -9  18 8  o 48.93668 16.33323  8.901646       5.608020  8.901646       5.608020  0.000000       0.000000  48.93668 16.33323 ?        ?        ?              ?        
1 1 1 -9  18 9  o 65.55089 12.32722  14.87897       4.655311  14.87897       4.655311  0.000000       0.000000  65.55089 12.32722 ?        ?        ?              ?        
1 1 1 -9  18 10 o 79.76576 12.42724  21.83330       5.928401  21.83330       5.928401  0.000000       0.000000  79.76576 12.42724 ?        ?        ?              ?        
1 1 1 -9  18 11 o 37.14785 13.01327  4.726132       3.570078  4.726132       3.570078  0.000000       0.000000  37.14785 13.01327 ?        ?        ?              ?        
1 1 1 -9  18 12 o 74.43921 15.42503  21.30077       6.641424  21.30077       6.641424  0.000000       0.000000  74.43921 15.42503 ?        ?        ?              ?        
1 1 1 -9  19 1  o 40.20657 9.284379  5.521027       2.677731  3.281772       3.661782  8.094763       3.925750  33.43108 12.91094 46.98207 13.34565 -13.55100      18.56876 
1 1 1 -9  19 2  o 29.43143 8.270827  1.618743       2.372772  -1.216027      3.533681  3.946326       3.201997  24.27552 11.05561 34.58734 12.30446 -10.31182      16.54165 
1 1 1 -9  19 3  o 29.60032 8.846960  1.108175       2.714338  -0.2898799     3.630302  2.880598       4.087560  26.02431 11.58167 33.17633 13.37684 -7.152023      17.69392 
1 1 1 -9  19 4  o 65.54675 9.564097  15.18488       3.527138  18.08790       5.848020  13.52505       4.421968  69.50426 14.53602 61.58923 12.43350 7.915035       19.12819 
1 1 1 -9  19 5  o 49.99389 13.82001  9.396062       4.270167  9.396062       4.270167  0.000000       0.000000  49.99389 13.82001 ?        ?        ?              ?        
1 1 1 -9  19 6  o 34.36980 14.38783  2.885994       4.962371  2.885994       4.962371  0.000000       0.000000  34.36980 14.38783 ?        ?        ?              ?        
1 1 1 -8  0  1  o 158.7775 18.29230  78.74903       16.77120  0.000000       0.000000  78.74903       16.77120  158.7775 18.29230 158.7775 18.29230 -0.000000      0.000000 
1 1 1 -8  0  2  o 447.5817 56.66707  658.4802       145.0679  0.000000       0.000000  658.4802       145.0679  447.5817 56.66707 447.5817 56.66707 -0.000000      0.000000 
1 1 1 -8  0  3  o 155.6480 18.24857  75.79356       16.37626  0.000000       0.000000  75.79356       16.37626  155.6480 18.24857 155.6480 18.24857 -0.000000      0.000000 
1 1 1 -8  0  4  o 228.6210 27.51971  165.0691       36.18343  0.000000       0.000000  165.0691       36.18343  228.6210 27.51971 228.6210 27.51971 -0.000000      0.000000 
1 1 1 -8  0  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  6  o 161.3944 19.08562  81.65415       17.74470  0.000000       0.000000  81.65415       17.74470  161.3944 19.08562 161.3944 19.08562 -0.000000      0.000000 
1 1 1 -8  0  7  f 81.81261 9.230170  20.80217       4.368194  0.000000       0.000000  20.80217       4.368194  81.81261 9.230170 81.81261 9.230170 -0.000000      0.000000 
1 1 1 -8  0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  9  o 19.65586 9.144844  1.689811       1.193829  0.000000       0.000000  1.689811       1.193829  19.65586 9.144844 19.65586 9.144844 -0.000000      0.000000 
1 1 1 -8  0  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  15 o 97.49072 8.250718  29.05394       4.731352  0.000000       0.000000  29.05394       4.731352  97.49072 8.250718 97.49072 8.250718 -0.000000      0.000000 
1 1 1 -8  0  16 o 903.9944 37.66180  2516.516       202.8131  0.000000       0.000000  2516.516       202.8131  903.9944 37.66180 903.9944 37.66180 -0.000000      0.000000 
1 1 1 -8  0  17 o 323.0198 14.69961  315.4045       28.26366  0.000000       0.000000  315.4045       28.26366  323.0198 14.69961 323.0198 14.69961 -0.000000      0.000000 
1 1 1 -8  0  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  19 o 52.78830 11.82076  9.511162       3.258563  0.000000       0.000000  9.511162       3.258563  52.78830 11.82076 52.78830 11.82076 -0.000000      0.000000 
1 1 1 -8  0  20 o 116.3508 9.340312  41.39367       6.403100  0.000000       0.000000  41.39367       6.403100  116.3508 9.340312 116.3508 9.340312 -0.000000      0.000000 
1 1 1 -8  0  21 o 351.6544 16.07193  376.6865       33.64029  0.000000       0.000000  376.6865       33.64029  351.6544 16.07193 351.6544 16.07193 -0.000000      0.000000 
1 1 1 -8  0  22 o 358.0913 16.46875  392.0191       35.09972  0.000000       0.000000  392.0191       35.09972  358.0913 16.46875 358.0913 16.46875 -0.000000      0.000000 
1 1 1 -8  0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  25 o 162.4176 10.97675  80.85181       10.55056  0.000000       0.000000  80.85181       10.55056  162.4176 10.97675 162.4176 10.97675 -0.000000      0.000000 
1 1 1 -8  0  26 o 93.58363 11.50495  27.70448       6.178265  0.000000       0.000000  27.70448       6.178265  93.58363 11.50495 93.58363 11.50495 -0.000000      0.000000 
1 1 1 -8  0  27 o 245.0801 13.35762  185.1303       19.44577  0.000000       0.000000  185.1303       19.44577  245.0801 13.35762 245.0801 13.35762 -0.000000      0.000000 
1 1 1 -8  0  28 o 77.54025 13.96450  20.03134       5.851627  0.000000       0.000000  20.03134       5.851627  77.54025 13.96450 77.54025 13.96450 -0.000000      0.000000 
1 1 1 -8  0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  32 o 60.00148 18.68814  14.33719       5.877961  0.000000       0.000000  14.33719       5.877961  60.00148 18.68814 60.00148 18.68814 -0.000000      0.000000 
1 1 1 -8  0  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  0  34 o 54.20977 19.80309  13.24197       5.918401  0.000000       0.000000  13.24197       5.918401  54.20977 19.80309 54.20977 19.80309 -0.000000      0.000000 
1 1 1 -8  1  1  o 564.4603 46.79604  1027.163       157.9752  0.000000       0.000000  1027.163       157.9752  ?        ?        564.4603 46.79604 ?              ?        
1 1 1 -8  1  2  o 292.0035 21.30166  295.3687       32.38676  182.3633       54.44847  357.2415       40.28893  240.7656 37.81334 343.2414 19.62636 -102.4758      42.60331 
1 1 1 -8  1  3  o 541.8319 44.83707  1010.255       135.4210  1001.132       234.9131  1014.796       165.7303  526.3376 74.62709 557.3262 49.72173 -30.98859      89.67415 
1 1 1 -8  1  4  o 96.72991 7.247625  28.03687       4.192787  28.03687       4.192787  0.000000       0.000000  96.72991 7.247625 ?        ?        ?              ?        
1 1 1 -8  1  5  o 96.46374 7.143022  27.88344       4.120903  27.88344       4.120903  0.000000       0.000000  96.46374 7.143022 ?        ?        ?              ?        
1 1 1 -8  1  6  o 126.4238 7.653918  46.27761       5.545097  42.34538       6.800893  54.07613       9.577509  118.7717 9.574296 134.0760 11.94415 -15.30435      15.30784 
1 1 1 -8  1  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  1  8  o 214.4830 24.03640  140.8365       30.83250  0.000000       0.000000  140.8365       30.83250  ?        ?        214.4830 24.03640 ?              ?        
1 1 1 -8  1  9  o 182.3924 20.17454  101.0446       22.00679  0.000000       0.000000  101.0446       22.00679  ?        ?        182.3924 20.17454 ?              ?        
1 1 1 -8  1  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  1  11 o 347.7183 40.16121  379.3240       83.51808  0.000000       0.000000  379.3240       83.51808  ?        ?        347.7183 40.16121 ?              ?        
1 1 1 -8  1  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  1  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  1  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  1  15 o 272.6623 12.71519  223.3542       20.73453  223.3542       20.73453  0.000000       0.000000  272.6623 12.71519 ?        ?        ?              ?        
1 1 1 -8  1  16 o 43.82597 10.04496  5.994669       2.576530  5.994669       2.576530  0.000000       0.000000  43.82597 10.04496 ?        ?        ?              ?        
1 1 1 -8  1  17 o 305.9402 14.04295  282.3409       25.69457  282.3409       25.69457  0.000000       0.000000  305.9402 14.04295 ?        ?        ?              ?        
1 1 1 -8  1  18 o 198.4388 7.555753  118.5690       8.943927  129.5370       12.74351  107.9217       12.55583  207.5364 10.26712 189.3413 11.08801 18.19504       15.11151 
1 1 1 -8  1  19 o 139.2382 6.605205  58.44702       5.486456  54.51639       7.838054  62.22302       7.682333  134.6029 9.736603 143.8735 8.928241 -9.270615      13.21041 
1 1 1 -8  1  20 o 124.6667 6.492819  46.87408       4.821400  52.05544       6.854122  41.79909       6.783406  131.5405 8.712566 117.7930 9.629017 13.74747       12.98564 
1 1 1 -8  1  21 o 101.1856 6.388552  30.88288       3.860054  28.78993       5.439152  33.00657       5.478947  97.70457 9.308292 104.6665 8.752717 -6.961975      12.77710 
1 1 1 -8  1  22 o 101.5040 6.912475  31.02643       4.177299  32.57215       6.267447  29.79092       5.603364  103.7291 10.10285 99.27892 9.437251 4.450188       13.82495 
1 1 1 -8  1  23 o 242.3612 8.922037  179.7040       12.93027  175.7654       18.24945  183.6745       18.32310  239.6442 12.73317 245.0783 12.50109 -5.434036      17.84407 
1 1 1 -8  1  24 o 65.29314 11.94594  13.43517       4.492908  0.000000       0.000000  13.43517       4.492908  ?        ?        65.29314 11.94594 ?              ?        
1 1 1 -8  1  25 o 99.59256 7.348919  30.31478       4.371657  31.69599       6.140342  28.89500       6.225450  101.9582 10.06988 97.22696 10.70626 4.731201       14.69784 
1 1 1 -8  1  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  1  27 o 126.8538 10.72560  49.50237       8.137128  0.000000       0.000000  49.50237       8.137128  ?        ?        126.8538 10.72560 ?              ?        
1 1 1 -8  1  28 o 63.77051 13.44027  13.19604       4.964324  0.000000       0.000000  13.19604       4.964324  ?        ?        63.77051 13.44027 ?              ?        
1 1 1 -8  1  29 o 138.1407 8.089023  59.39950       6.682680  59.50163       9.491193  59.29909       9.410794  138.2392 11.48003 138.0422 11.39904 0.1970520      16.17805 
1 1 1 -8  1  30 o 76.72406 14.28912  19.41078       6.315410  19.41078       6.315410  0.000000       0.000000  76.72406 14.28912 ?        ?        ?              ?        
1 1 1 -8  1  31 o 192.6974 9.146696  119.6274       10.53940  122.4932       14.96963  116.8106       14.84111  195.0985 12.82953 190.2962 13.04037 4.802292       18.29339 
1 1 1 -8  1  32 o 256.7531 10.96648  225.8423       16.79875  242.0399       23.78132  209.7107       23.73280  267.2423 14.87937 246.2639 16.11394 20.97833       21.93296 
1 1 1 -8  1  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  1  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  2  1  o 363.7644 27.85235  407.3908       60.59383  0.000000       0.000000  407.3908       60.59383  ?        ?        363.7644 27.85235 ?              ?        
1 1 1 -8  2  2  o 612.0268 37.26003  1180.413       136.3829  0.000000       0.000000  1180.413       136.3829  ?        ?        612.0268 37.26003 ?              ?        
1 1 1 -8  2  3  o 84.69051 11.77364  21.56597       5.963373  21.56597       5.963373  0.000000       0.000000  84.69051 11.77364 ?        ?        ?              ?        
1 1 1 -8  2  4  o 198.2039 14.90695  120.0845       17.57458  106.5477       24.96208  133.3899       24.74774  186.8665 22.33588 209.5414 19.74783 -22.67497      29.81389 
1 1 1 -8  2  5  o 310.6870 22.63714  304.3818       41.33961  244.1855       58.81634  363.1532       58.11604  278.5968 35.30008 342.7773 28.34900 -64.18048      45.27428 
1 1 1 -8  2  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  2  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  2  8  o 136.5250 14.36407  56.19271       11.72832  0.000000       0.000000  56.19271       11.72832  ?        ?        136.5250 14.36407 ?              ?        
1 1 1 -8  2  9  f 107.2531 11.20888  34.55723       7.189825  0.000000       0.000000  34.55723       7.189825  ?        ?        107.2531 11.20888 ?              ?        
1 1 1 -8  2  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  2  11 o 409.1379 48.16346  534.3093       117.8511  0.000000       0.000000  534.3093       117.8511  ?        ?        409.1379 48.16346 ?              ?        
1 1 1 -8  2  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  2  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  2  14 o 345.0999 39.54980  370.7885       81.62731  0.000000       0.000000  370.7885       81.62731  ?        ?        345.0999 39.54980 ?              ?        
1 1 1 -8  2  15 o 118.4667 7.729733  39.71561       5.129538  35.76142       6.124410  49.00831       9.388720  109.2101 9.376810 127.7233 12.29108 -18.51320      15.45947 
1 1 1 -8  2  16 o 296.1081 9.653995  264.0789       17.07736  280.5573       24.31540  248.0386       23.98996  305.2753 13.31813 286.9408 13.97948 18.33450       19.30799 
1 1 1 -8  2  17 f 108.6933 6.019577  35.40601       3.908263  36.26669       5.695051  34.63985       5.373218  109.9338 8.662036 107.4527 8.361240 2.481094       12.03915 
1 1 1 -8  2  18 o 102.3647 6.083922  31.55165       3.714400  29.70122       5.342949  33.28247       5.167359  99.43266 8.984743 105.2968 8.205537 -5.864174      12.16784 
1 1 1 -8  2  19 o 156.2522 6.985358  73.84297       6.495239  68.68705       9.444900  78.46925       8.946649  150.9900 10.45931 161.5145 9.261954 -10.52452      13.97072 
1 1 1 -8  2  20 o 272.9424 13.33510  226.0982       21.76775  226.0982       21.76775  0.000000       0.000000  272.9424 13.33510 ?        ?        ?              ?        
1 1 1 -8  2  21 f 224.7217 11.80854  153.1846       15.87039  153.1846       15.87039  0.000000       0.000000  224.7217 11.80854 ?        ?        ?              ?        
1 1 1 -8  2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  2  23 o 160.7771 10.57720  78.59190       10.17047  0.000000       0.000000  78.59190       10.17047  ?        ?        160.7771 10.57720 ?              ?        
1 1 1 -8  2  24 o 52.56203 12.51790  8.813527       3.878693  0.000000       0.000000  8.813527       3.878693  ?        ?        52.56203 12.51790 ?              ?        
1 1 1 -8  2  25 o 271.5936 9.817362  229.1528       15.90620  209.4482       22.34206  249.4056       22.65065  259.3647 14.40343 283.8225 13.34404 -24.45782      19.63472 
1 1 1 -8  2  26 o 158.8707 10.90037  77.50336       10.35693  77.50336       10.35693  0.000000       0.000000  158.8707 10.90037 ?        ?        ?              ?        
1 1 1 -8  2  27 o 286.4207 14.81556  259.0307       25.37866  259.0307       25.37866  0.000000       0.000000  286.4207 14.81556 ?        ?        ?              ?        
1 1 1 -8  2  28 o 156.1396 11.46519  75.61489       10.70633  75.61489       10.70633  0.000000       0.000000  156.1396 11.46519 ?        ?        ?              ?        
1 1 1 -8  2  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  2  30 o 79.68255 12.57350  20.13519       5.991916  20.13519       5.991916  0.000000       0.000000  79.68255 12.57350 ?        ?        ?              ?        
1 1 1 -8  2  31 o 115.4447 8.762757  43.46363       5.910917  34.29766       8.502711  52.03625       8.222906  102.4625 13.87542 128.4268 10.70590 -25.96429      17.52551 
1 1 1 -8  2  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  2  33 o 124.7121 9.418470  53.66957       6.927426  55.20605       9.204810  51.66259       10.52013  128.3135 11.99489 121.1106 14.52422 7.202896       18.83694 
1 1 1 -8  2  34 o 197.3471 10.65265  145.6684       12.49581  155.8350       17.36102  134.7400       17.99978  207.1571 14.01294 187.5372 16.04846 19.61983       21.30529 
1 1 1 -8  3  1  o 284.0089 12.23983  243.9203       20.63991  242.0620       27.53949  246.3018       31.17609  282.9771 16.27265 285.0407 18.28810 -2.063568      24.47966 
1 1 1 -8  3  2  o 203.8215 13.45187  127.0338       14.94787  123.7327       27.30006  128.4473       17.86357  201.2821 22.67838 206.3609 14.47420 -5.078827      26.90375 
1 1 1 -8  3  3  o 202.0092 14.75674  123.1395       17.82822  0.000000       0.000000  123.1395       17.82822  ?        ?        202.0092 14.75674 ?              ?        
1 1 1 -8  3  4  o 283.5536 19.00114  254.2553       27.84305  234.1456       54.33479  261.4163       32.42368  273.5386 33.21338 293.5687 18.46742 -20.03009      38.00229 
1 1 1 -8  3  5  o 110.3562 11.97614  36.63748       7.904234  0.000000       0.000000  36.63748       7.904234  ?        ?        110.3562 11.97614 ?              ?        
1 1 1 -8  3  6  o 182.0295 14.25633  99.91728       15.52015  0.000000       0.000000  99.91728       15.52015  ?        ?        182.0295 14.25633 ?              ?        
1 1 1 -8  3  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  3  8  o 242.9162 19.39943  181.3082       28.17732  185.2511       40.35084  177.5556       39.36494  245.4808 27.48456 240.3516 27.38522 5.129166       38.79886 
1 1 1 -8  3  9  o 153.6260 11.08267  71.41525       10.13389  67.93499       14.85095  74.44785       13.86298  150.0384 16.55028 157.2136 14.74416 -7.175217      22.16533 
1 1 1 -8  3  10 o 489.9351 38.90034  784.0801       113.5877  719.1074       161.2885  848.0140       159.9939  467.7614 57.65443 512.1088 52.23901 -44.34741      77.80069 
1 1 1 -8  3  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  3  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  3  13 f 208.7379 22.89200  132.0282       28.57797  0.000000       0.000000  132.0282       28.57797  ?        ?        208.7379 22.89200 ?              ?        
1 1 1 -8  3  14 o 210.1833 10.77054  132.5372       13.53886  132.5372       13.53886  0.000000       0.000000  210.1833 10.77054 ?        ?        ?              ?        
1 1 1 -8  3  15 o 541.6167 22.89769  892.9854       74.17030  892.9854       74.17030  0.000000       0.000000  541.6167 22.89769 ?        ?        ?              ?        
1 1 1 -8  3  16 o 132.6315 6.392259  52.19070       5.040830  60.25161       7.584057  45.81137       6.746791  141.7070 8.948781 123.5560 9.130346 18.15107       12.78452 
1 1 1 -8  3  17 o 583.8000 15.56484  1042.005       54.25575  1088.031       79.54794  1001.969       74.19035  595.6177 22.33135 571.9824 21.68795 23.63538       31.12967 
1 1 1 -8  3  18 o 55.97758 7.473844  8.478345       2.362991  15.18521       4.119251  5.188846       2.884850  71.05497 9.693430 40.90019 11.37852 30.15478       14.94769 
1 1 1 -8  3  19 o 96.37954 8.647691  27.93188       4.984611  0.000000       0.000000  27.93188       4.984611  ?        ?        96.37954 8.647691 ?              ?        
1 1 1 -8  3  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  3  21 o 263.3001 13.09624  211.2703       20.62263  211.2703       20.62263  0.000000       0.000000  263.3001 13.09624 ?        ?        ?              ?        
1 1 1 -8  3  22 o 339.0892 15.89766  355.5062       32.23989  355.5062       32.23989  0.000000       0.000000  339.0892 15.89766 ?        ?        ?              ?        
1 1 1 -8  3  23 o 172.9408 10.74515  91.06266       11.11364  91.06266       11.11364  0.000000       0.000000  172.9408 10.74515 ?        ?        ?              ?        
1 1 1 -8  3  24 o 128.3706 10.26169  50.21709       7.878266  50.21709       7.878266  0.000000       0.000000  128.3706 10.26169 ?        ?        ?              ?        
1 1 1 -8  3  25 o 115.7870 10.46131  40.99799       7.244228  40.99799       7.244228  0.000000       0.000000  115.7870 10.46131 ?        ?        ?              ?        
1 1 1 -8  3  26 o 108.3717 10.72176  36.06644       6.949097  36.06644       6.949097  0.000000       0.000000  108.3717 10.72176 ?        ?        ?              ?        
1 1 1 -8  3  27 o 87.03455 11.40862  23.42631       5.938422  23.42631       5.938422  0.000000       0.000000  87.03455 11.40862 ?        ?        ?              ?        
1 1 1 -8  3  28 f 34.32297 14.48479  0.8600505      5.095256  0.8600505      5.095256  0.000000       0.000000  34.32297 14.48479 ?        ?        ?              ?        
1 1 1 -8  3  29 o 145.4183 8.359106  66.27229       7.252922  67.68874       9.997328  64.69836       10.53841  147.3160 11.34717 143.5205 12.27763 3.795471       16.71821 
1 1 1 -8  3  30 o 60.88519 17.10987  12.80421       6.488724  0.000000       0.000000  12.80421       6.488724  ?        ?        60.88519 17.10987 ?              ?        
1 1 1 -8  3  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  3  32 o 40.05399 15.01950  4.852415       4.865129  4.852415       4.865129  0.000000       0.000000  40.05399 15.01950 ?        ?        ?              ?        
1 1 1 -8  3  33 o 61.01658 16.30061  14.28544       6.061335  14.28544       6.061335  0.000000       0.000000  61.01658 16.30061 ?        ?        ?              ?        
1 1 1 -8  3  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  1  o 224.5778 15.83717  152.4106       21.27113  152.4106       21.27113  0.000000       0.000000  224.5778 15.83717 ?        ?        ?              ?        
1 1 1 -8  4  2  f 268.4327 17.95133  218.3757       28.81897  218.3757       28.81897  0.000000       0.000000  268.4327 17.95133 ?        ?        ?              ?        
1 1 1 -8  4  3  o 226.8596 12.21544  154.8531       16.57344  0.000000       0.000000  154.8531       16.57344  ?        ?        226.8596 12.21544 ?              ?        
1 1 1 -8  4  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  5  o 350.3552 16.24846  370.9073       34.04608  0.000000       0.000000  370.9073       34.04608  ?        ?        350.3552 16.24846 ?              ?        
1 1 1 -8  4  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  9  o 233.1846 25.71675  165.7537       35.86429  165.7537       35.86429  0.000000       0.000000  233.1846 25.71675 ?        ?        ?              ?        
1 1 1 -8  4  10 o 490.0024 32.06949  774.4078       75.99084  722.7141       162.3804  788.9037       85.98790  471.6481 57.56641 508.3568 28.28280 -36.70865      64.13898 
1 1 1 -8  4  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  12 o 354.3615 22.09459  380.1333       46.82510  0.000000       0.000000  380.1333       46.82510  ?        ?        354.3615 22.09459 ?              ?        
1 1 1 -8  4  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  14 o 499.2654 21.19695  756.3068       63.29234  756.3068       63.29234  0.000000       0.000000  499.2654 21.19695 ?        ?        ?              ?        
1 1 1 -8  4  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  17 o 392.0762 11.93548  464.3451       27.86318  530.2726       41.08844  408.2170       37.91193  417.8430 16.44221 366.3095 17.30539 51.53354       23.87096 
1 1 1 -8  4  18 o 292.5357 10.02388  259.8108       17.49020  282.5326       24.80524  237.3450       24.66510  305.4384 13.57918 279.6331 14.74851 25.80530       20.04776 
1 1 1 -8  4  19 o 292.3601 13.93472  259.7355       24.36479  259.7355       24.36479  0.000000       0.000000  292.3601 13.93472 ?        ?        ?              ?        
1 1 1 -8  4  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  21 o 284.1140 19.53008  321.5043       20.85081  348.5896       22.81905  184.5042       51.32048  338.7944 11.26199 229.4335 37.40138 109.3609       39.06015 
1 1 1 -8  4  22 o 66.71790 12.74630  14.05163       4.900511  14.05163       4.900511  0.000000       0.000000  66.71790 12.74630 ?        ?        ?              ?        
1 1 1 -8  4  23 o 179.8880 6.741579  98.15919       7.194271  98.93748       10.90380  97.55917       9.573904  180.3504 10.10915 179.4256 8.921920 0.9247742      13.48316 
1 1 1 -8  4  24 o 133.0654 10.51893  54.07553       8.371108  54.07553       8.371108  0.000000       0.000000  133.0654 10.51893 ?        ?        ?              ?        
1 1 1 -8  4  25 o 267.5925 13.80913  223.0604       22.09971  223.0604       22.09971  0.000000       0.000000  267.5925 13.80913 ?        ?        ?              ?        
1 1 1 -8  4  26 o 126.9232 10.83321  49.56701       8.223265  49.56701       8.223265  0.000000       0.000000  126.9232 10.83321 ?        ?        ?              ?        
1 1 1 -8  4  27 o 178.1613 11.99482  98.65937       12.78066  98.65937       12.78066  0.000000       0.000000  178.1613 11.99482 ?        ?        ?              ?        
1 1 1 -8  4  28 o 58.49607 11.00154  11.72152       4.044150  14.67677       5.332972  7.722203       6.203909  67.07626 13.75562 49.91588 17.17320 17.16037       22.00308 
1 1 1 -8  4  29 o 132.9419 12.09658  55.60802       9.617692  55.60802       9.617692  0.000000       0.000000  132.9419 12.09658 ?        ?        ?              ?        
1 1 1 -8  4  30 o 124.8835 11.93998  49.55224       8.917748  49.55224       8.917748  0.000000       0.000000  124.8835 11.93998 ?        ?        ?              ?        
1 1 1 -8  4  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  4  32 o 142.8810 13.26673  69.06967       11.33665  69.06967       11.33665  0.000000       0.000000  142.8810 13.26673 ?        ?        ?              ?        
1 1 1 -8  4  33 o 62.84222 16.56225  15.50578       6.312479  15.50578       6.312479  0.000000       0.000000  62.84222 16.56225 ?        ?        ?              ?        
1 1 1 -8  5  1  o 148.1484 7.880218  67.91373       6.715900  47.38980       9.607118  87.52872       9.391970  125.4897 12.80085 170.8072 9.193996 -45.31748      15.76044 
1 1 1 -8  5  2  o 362.4197 16.86991  397.0675       36.56544  397.0675       36.56544  0.000000       0.000000  362.4197 16.86991 ?        ?        ?              ?        
1 1 1 -8  5  3  o 274.1654 18.14414  227.5501       29.75057  227.5501       29.75057  0.000000       0.000000  274.1654 18.14414 ?        ?        ?              ?        
1 1 1 -8  5  4  o 290.8013 14.06477  254.6821       24.46105  0.000000       0.000000  254.6821       24.46105  ?        ?        290.8013 14.06477 ?              ?        
1 1 1 -8  5  5  o 29.15118 9.806274  2.377506       2.021657  0.000000       0.000000  2.377506       2.021657  ?        ?        29.15118 9.806274 ?              ?        
1 1 1 -8  5  6  f 235.8440 10.26509  166.1593       13.90494  172.1195       23.33874  162.8795       17.31318  238.8842 16.33592 232.8037 12.43486 6.080536       20.53017 
1 1 1 -8  5  7  o 289.8143 14.00652  252.6307       24.27707  0.000000       0.000000  252.6307       24.27707  ?        ?        289.8143 14.00652 ?              ?        
1 1 1 -8  5  8  o 698.6549 42.10660  1530.313       175.9378  1530.313       175.9378  0.000000       0.000000  698.6549 42.10660 ?        ?        ?              ?        
1 1 1 -8  5  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  5  10 o 213.5358 22.95999  138.1340       29.32168  138.1340       29.32168  0.000000       0.000000  213.5358 22.95999 ?        ?        ?              ?        
1 1 1 -8  5  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  5  12 o 211.0031 13.15394  132.0262       13.27136  138.4800       29.98416  130.4538       14.80000  213.5508 23.47709 208.4553 11.87142 5.095566       26.30787 
1 1 1 -8  5  13 o 279.0094 31.63346  240.4716       52.78516  240.4716       52.78516  0.000000       0.000000  279.0094 31.63346 ?        ?        ?              ?        
1 1 1 -8  5  14 f 243.4754 8.915560  179.3638       12.90741  196.5862       17.98079  161.0539       18.53972  255.6996 11.75797 231.2513 13.40518 24.44830       17.83112 
1 1 1 -8  5  15 o 220.3720 11.39015  146.1174       15.01178  146.1174       15.01178  0.000000       0.000000  220.3720 11.39015 ?        ?        ?              ?        
1 1 1 -8  5  16 o 132.4302 9.427672  52.70731       7.466855  52.70731       7.466855  0.000000       0.000000  132.4302 9.427672 ?        ?        ?              ?        
1 1 1 -8  5  17 o 98.11472 9.973789  28.97775       5.852490  28.97775       5.852490  0.000000       0.000000  98.11472 9.973789 ?        ?        ?              ?        
1 1 1 -8  5  18 o 184.8566 10.77821  103.1319       11.91594  103.1319       11.91594  0.000000       0.000000  184.8566 10.77821 ?        ?        ?              ?        
1 1 1 -8  5  19 o 288.4591 13.88362  253.4375       23.95153  253.4375       23.95153  0.000000       0.000000  288.4591 13.88362 ?        ?        ?              ?        
1 1 1 -8  5  20 o 98.18974 10.39845  29.19267       6.106338  29.19267       6.106338  0.000000       0.000000  98.18974 10.39845 ?        ?        ?              ?        
1 1 1 -8  5  21 o 78.54279 11.53303  18.78619       5.417465  18.78619       5.417465  0.000000       0.000000  78.54279 11.53303 ?        ?        ?              ?        
1 1 1 -8  5  22 o 85.81969 12.19679  22.54808       6.260065  22.54808       6.260065  0.000000       0.000000  85.81969 12.19679 ?        ?        ?              ?        
1 1 1 -8  5  23 o 205.2598 11.75826  129.1685       14.43422  129.1685       14.43422  0.000000       0.000000  205.2598 11.75826 ?        ?        ?              ?        
1 1 1 -8  5  24 o 60.94896 13.83651  11.97560       4.928302  11.97560       4.928302  0.000000       0.000000  60.94896 13.83651 ?        ?        ?              ?        
1 1 1 -8  5  25 o 60.71010 13.68965  11.92310       4.851882  11.92310       4.851882  0.000000       0.000000  60.71010 13.68965 ?        ?        ?              ?        
1 1 1 -8  5  26 o 201.6284 12.16146  126.2655       14.66506  126.2655       14.66506  0.000000       0.000000  201.6284 12.16146 ?        ?        ?              ?        
1 1 1 -8  5  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  5  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  5  29 o 85.67802 12.67674  23.33227       6.495662  23.33227       6.495662  0.000000       0.000000  85.67802 12.67674 ?        ?        ?              ?        
1 1 1 -8  5  30 o 92.40308 11.04244  31.13132       5.803070  55.25362       8.391274  9.019699       8.033944  132.3417 10.60193 52.46444 19.37371 79.87728       22.08487 
1 1 1 -8  5  31 o 47.94030 17.30962  7.820740       6.360610  7.820740       6.360610  0.000000       0.000000  47.94030 17.30962 ?        ?        ?              ?        
1 1 1 -8  5  32 o 27.60158 13.01115  -4.130856      5.575315  -4.130856      5.575315  0.000000       0.000000  27.60158 13.01115 ?        ?        ?              ?        
1 1 1 -8  5  33 o 32.82589 8.900624  2.731045       1.789083  4.361255       5.123168  2.504628       1.909286  37.56505 15.03576 28.08673 9.529443 9.478315       17.80125 
1 1 1 -8  6  1  o 445.4297 19.73810  600.6986       52.58123  600.6986       52.58123  0.000000       0.000000  445.4297 19.73810 ?        ?        ?              ?        
1 1 1 -8  6  2  o 300.8204 10.24128  272.3293       18.38706  296.2359       26.30762  249.4980       25.70917  313.7872 14.01846 287.8536 14.93379 25.93353       20.48256 
1 1 1 -8  6  3  o 72.70275 9.779845  15.85172       4.252351  0.000000       0.000000  15.85172       4.252351  ?        ?        72.70275 9.779845 ?              ?        
1 1 1 -8  6  4  o 246.8200 13.01332  183.0772       19.20943  183.0772       19.20943  0.000000       0.000000  246.8200 13.01332 ?        ?        ?              ?        
1 1 1 -8  6  5  o 689.5742 29.27786  1456.185       120.7443  1456.185       120.7443  0.000000       0.000000  689.5742 29.27786 ?        ?        ?              ?        
1 1 1 -8  6  6  o 427.0887 18.76516  550.4560       47.93101  0.000000       0.000000  550.4560       47.93101  ?        ?        427.0887 18.76516 ?              ?        
1 1 1 -8  6  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  6  8  o 534.8318 31.94449  877.0007       102.1785  877.0007       102.1785  0.000000       0.000000  534.8318 31.94449 ?        ?        ?              ?        
1 1 1 -8  6  9  o 247.2316 17.22373  184.1500       25.46699  184.1500       25.46699  0.000000       0.000000  247.2316 17.22373 ?        ?        ?              ?        
1 1 1 -8  6  10 o 481.0083 17.75480  698.5042       48.42879  719.7261       83.38806  687.7033       59.48957  485.2397 28.73434 476.7769 20.86312 8.462860       35.50961 
1 1 1 -8  6  11 o 700.5109 29.48960  1505.905       123.5464  0.000000       0.000000  1505.905       123.5464  ?        ?        700.5109 29.48960 ?              ?        
1 1 1 -8  6  12 o 370.3714 11.44164  416.0899       25.16359  435.3385       34.12596  393.1527       37.25263  380.0428 15.01434 360.7001 17.26889 19.34271       22.88329 
1 1 1 -8  6  13 o 495.1131 19.40915  744.5552       57.47213  744.5552       57.47213  0.000000       0.000000  495.1131 19.40915 ?        ?        ?              ?        
1 1 1 -8  6  14 o 101.9688 8.052025  31.19123       4.910419  0.000000       0.000000  31.19123       4.910419  ?        ?        101.9688 8.052025 ?              ?        
1 1 1 -8  6  15 o 79.35410 8.863266  18.91554       4.206389  18.91554       4.206389  0.000000       0.000000  79.35410 8.863266 ?        ?        ?              ?        
1 1 1 -8  6  16 o 174.7868 9.392670  91.89874       9.818473  91.89874       9.818473  0.000000       0.000000  174.7868 9.392670 ?        ?        ?              ?        
1 1 1 -8  6  17 o 413.2297 18.33542  524.2853       45.31361  524.2853       45.31361  0.000000       0.000000  413.2297 18.33542 ?        ?        ?              ?        
1 1 1 -8  6  18 o 215.4719 11.48716  140.5775       14.80300  140.5775       14.80300  0.000000       0.000000  215.4719 11.48716 ?        ?        ?              ?        
1 1 1 -8  6  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  6  20 o 49.33931 14.64511  7.609176       4.634274  7.609176       4.634274  0.000000       0.000000  49.33931 14.64511 ?        ?        ?              ?        
1 1 1 -8  6  21 o 309.0540 14.99661  295.6288       27.71876  295.6288       27.71876  0.000000       0.000000  309.0540 14.99661 ?        ?        ?              ?        
1 1 1 -8  6  22 o 64.79718 13.74965  13.43085       5.163411  13.43085       5.163411  0.000000       0.000000  64.79718 13.74965 ?        ?        ?              ?        
1 1 1 -8  6  23 o 74.02035 11.96325  16.85480       5.295981  16.85480       5.295981  0.000000       0.000000  74.02035 11.96325 ?        ?        ?              ?        
1 1 1 -8  6  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  6  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  6  26 f 94.38885 11.55328  27.63297       6.521873  27.63297       6.521873  0.000000       0.000000  94.38885 11.55328 ?        ?        ?              ?        
1 1 1 -8  6  27 o 83.44604 12.72279  21.86996       6.349425  21.86996       6.349425  0.000000       0.000000  83.44604 12.72279 ?        ?        ?              ?        
1 1 1 -8  6  28 o 108.8121 11.70656  37.16657       7.618212  37.16657       7.618212  0.000000       0.000000  108.8121 11.70656 ?        ?        ?              ?        
1 1 1 -8  6  29 o 39.42481 16.26748  2.680097       6.214271  2.680097       6.214271  0.000000       0.000000  39.42481 16.26748 ?        ?        ?              ?        
1 1 1 -8  6  30 f 59.48014 17.46903  12.81526       6.623228  12.81526       6.623228  0.000000       0.000000  59.48014 17.46903 ?        ?        ?              ?        
1 1 1 -8  6  31 o 131.5948 13.08754  58.38786       10.30013  58.38786       10.30013  0.000000       0.000000  131.5948 13.08754 ?        ?        ?              ?        
1 1 1 -8  6  32 o 48.69551 16.48965  9.205048       5.716766  9.205048       5.716766  0.000000       0.000000  48.69551 16.48965 ?        ?        ?              ?        
1 1 1 -8  7  1  o 354.9529 12.10218  384.9636       25.16248  297.2610       35.68136  471.7264       35.48967  313.8536 19.00938 396.0522 14.98315 -82.19861      24.20436 
1 1 1 -8  7  2  o 92.54922 9.474591  25.67110       5.244204  0.000000       0.000000  25.67110       5.244204  ?        ?        92.54922 9.474591 ?              ?        
1 1 1 -8  7  3  o 500.7628 15.25210  758.6782       45.64259  797.3667       64.85927  720.7226       64.24191  513.5309 21.11831 487.9946 22.01188 25.53625       30.50419 
1 1 1 -8  7  4  o 822.6855 34.47236  2083.546       169.6099  0.000000       0.000000  2083.546       169.6099  ?        ?        822.6855 34.47236 ?              ?        
1 1 1 -8  7  5  o 259.7021 9.246683  202.2979       14.32502  223.1235       20.64015  182.9439       19.89753  272.6167 12.65943 246.7877 13.48123 25.82901       18.49337 
1 1 1 -8  7  6  o 239.0743 12.76242  171.6158       18.24787  171.6158       18.24787  0.000000       0.000000  239.0743 12.76242 ?        ?        ?              ?        
1 1 1 -8  7  7  o 626.2673 26.67832  1194.493       99.92278  1194.493       99.92278  0.000000       0.000000  626.2673 26.67832 ?        ?        ?              ?        
1 1 1 -8  7  8  o 529.2835 22.57682  849.4754       71.46566  0.000000       0.000000  849.4754       71.46566  ?        ?        529.2835 22.57682 ?              ?        
1 1 1 -8  7  9  o 249.2051 12.44503  186.5829       18.54810  0.000000       0.000000  186.5829       18.54810  ?        ?        249.2051 12.44503 ?              ?        
1 1 1 -8  7  10 o 123.2703 7.879025  46.37142       5.467937  43.39289       9.328833  47.93023       6.748750  120.1115 12.98663 126.4292 8.925440 -6.317734      15.75805 
1 1 1 -8  7  11 o 195.0216 9.514858  116.5377       10.36248  108.8508       17.94277  120.3848       12.69337  189.8472 15.80299 200.1961 10.60168 -10.34897      19.02972 
1 1 1 -8  7  12 o 244.4488 8.620343  180.0375       12.58519  191.4688       17.84067  168.7145       17.75593  252.2269 11.82696 236.6706 12.54449 15.55637       17.24069 
1 1 1 -8  7  13 o 125.4184 6.416877  47.66642       4.761802  43.64588       7.084307  50.97998       6.431355  120.5033 9.829967 130.3335 8.250878 -9.830147      12.83375 
1 1 1 -8  7  14 o 160.7811 10.17787  77.79115       9.786738  77.79115       9.786738  0.000000       0.000000  160.7811 10.17787 ?        ?        ?              ?        
1 1 1 -8  7  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  7  16 o 406.4957 18.09671  507.5311       43.99486  507.5311       43.99486  0.000000       0.000000  406.4957 18.09671 ?        ?        ?              ?        
1 1 1 -8  7  17 o 168.3785 10.24322  85.64999       10.31500  85.64999       10.31500  0.000000       0.000000  168.3785 10.24322 ?        ?        ?              ?        
1 1 1 -8  7  18 o 114.1838 9.729514  39.41525       6.644188  39.41525       6.644188  0.000000       0.000000  114.1838 9.729514 ?        ?        ?              ?        
1 1 1 -8  7  19 o 190.9591 10.99509  110.8316       12.55698  110.8316       12.55698  0.000000       0.000000  190.9591 10.99509 ?        ?        ?              ?        
1 1 1 -8  7  20 o 246.0360 12.82792  185.6533       18.87562  185.6533       18.87562  0.000000       0.000000  246.0360 12.82792 ?        ?        ?              ?        
1 1 1 -8  7  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  7  23 o 220.8993 12.57148  151.0558       16.60837  151.0558       16.60837  0.000000       0.000000  220.8993 12.57148 ?        ?        ?              ?        
1 1 1 -8  7  24 o 344.2131 16.79925  379.1311       34.58307  379.1311       34.58307  0.000000       0.000000  344.2131 16.79925 ?        ?        ?              ?        
1 1 1 -8  7  25 o 110.7933 11.25762  37.97946       7.459439  37.97946       7.459439  0.000000       0.000000  110.7933 11.25762 ?        ?        ?              ?        
1 1 1 -8  7  26 o 56.77713 15.02674  10.66087       5.182154  10.66087       5.182154  0.000000       0.000000  56.77713 15.02674 ?        ?        ?              ?        
1 1 1 -8  7  27 o 92.58517 12.77142  27.08429       7.071750  27.08429       7.071750  0.000000       0.000000  92.58517 12.77142 ?        ?        ?              ?        
1 1 1 -8  7  28 o 203.4559 12.82220  132.2789       15.60197  132.2789       15.60197  0.000000       0.000000  203.4559 12.82220 ?        ?        ?              ?        
1 1 1 -8  7  29 o 137.4577 12.08700  60.80890       9.936513  60.80890       9.936513  0.000000       0.000000  137.4577 12.08700 ?        ?        ?              ?        
1 1 1 -8  7  30 o 275.4183 16.15957  266.8958       26.61760  266.8958       26.61760  0.000000       0.000000  275.4183 16.15957 ?        ?        ?              ?        
1 1 1 -8  7  31 o 60.58379 17.70304  14.61714       6.817221  14.61714       6.817221  0.000000       0.000000  60.58379 17.70304 ?        ?        ?              ?        
1 1 1 -8  7  32 o 103.7190 13.06166  38.32907       8.102199  38.32907       8.102199  0.000000       0.000000  103.7190 13.06166 ?        ?        ?              ?        
1 1 1 -8  8  1  o 432.1033 18.97503  563.5791       49.03616  0.000000       0.000000  563.5791       49.03616  ?        ?        432.1033 18.97503 ?              ?        
1 1 1 -8  8  2  o 288.9136 9.963846  250.9399       17.21128  249.5835       24.60347  252.2398       24.08564  288.1289 14.27786 289.6983 13.90164 -1.569427      19.92769 
1 1 1 -8  8  3  o 394.4289 12.54763  469.4583       29.57860  454.1802       42.10182  484.3486       41.56428  388.0130 18.14297 400.8448 17.33795 -12.83176      25.09525 
1 1 1 -8  8  4  o 174.0211 7.648662  91.07054       7.939712  86.64915       11.46263  95.14822       11.00806  169.9266 11.27916 178.1155 10.33386 -8.188950      15.29732 
1 1 1 -8  8  5  o 435.2913 13.52277  572.5171       35.19627  589.5257       50.09916  555.9417       49.45712  441.7118 18.96467 428.8708 19.28218 12.84094       27.04553 
1 1 1 -8  8  6  o 251.1311 9.120230  189.8880       13.67314  181.9805       19.65726  197.2999       19.03140  246.0103 13.36053 256.2520 12.41816 -10.24176      18.24046 
1 1 1 -8  8  7  o 123.3747 7.249133  45.88913       5.288843  44.17949       8.023447  47.20279       7.033121  121.2973 11.06021 125.4521 9.373974 -4.154839      14.49827 
1 1 1 -8  8  8  o 444.5458 19.78378  599.6495       52.59836  599.6495       52.59836  0.000000       0.000000  444.5458 19.78378 ?        ?        ?              ?        
1 1 1 -8  8  9  o 367.5935 17.06691  409.0085       37.52053  409.0085       37.52053  0.000000       0.000000  367.5935 17.06691 ?        ?        ?              ?        
1 1 1 -8  8  10 o 400.4451 17.64395  486.5491       42.25568  0.000000       0.000000  486.5491       42.25568  ?        ?        400.4451 17.64395 ?              ?        
1 1 1 -8  8  11 o 320.2484 14.67556  310.1902       28.10788  310.1902       28.10788  0.000000       0.000000  320.2484 14.67556 ?        ?        ?              ?        
1 1 1 -8  8  12 o 127.5922 9.594494  48.94994       7.321372  48.94994       7.321372  0.000000       0.000000  127.5922 9.594494 ?        ?        ?              ?        
1 1 1 -8  8  13 o 112.2419 6.405302  37.21210       4.261164  44.30327       6.533756  31.96363       5.621091  121.3862 9.000103 103.0976 9.116453 18.28859       12.81060 
1 1 1 -8  8  14 o 30.72450 6.915992  2.830101       1.345742  2.094698       2.660266  3.083013       1.560079  29.99689 11.13416 31.45212 8.206961 -1.455225      13.83198 
1 1 1 -8  8  15 o 27.71523 11.64352  0.3334146      3.268441  0.3334146      3.268441  0.000000       0.000000  27.71523 11.64352 ?        ?        ?              ?        
1 1 1 -8  8  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  8  17 o 121.0820 9.831878  44.35899       7.119711  44.35899       7.119711  0.000000       0.000000  121.0820 9.831878 ?        ?        ?              ?        
1 1 1 -8  8  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  8  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  8  20 o 95.57679 9.942524  27.80015       5.683232  27.80015       5.683232  0.000000       0.000000  95.57679 9.942524 ?        ?        ?              ?        
1 1 1 -8  8  21 o 163.0168 11.03175  81.40641       10.75532  81.40641       10.75532  0.000000       0.000000  163.0168 11.03175 ?        ?        ?              ?        
1 1 1 -8  8  22 o 212.7074 12.21304  139.8130       15.53648  139.8130       15.53648  0.000000       0.000000  212.7074 12.21304 ?        ?        ?              ?        
1 1 1 -8  8  23 o 91.66076 12.72016  26.13309       6.973042  26.13309       6.973042  0.000000       0.000000  91.66076 12.72016 ?        ?        ?              ?        
1 1 1 -8  8  24 o 124.5076 11.13428  47.92231       8.290949  47.92231       8.290949  0.000000       0.000000  124.5076 11.13428 ?        ?        ?              ?        
1 1 1 -8  8  25 o 35.85817 14.30026  2.413634       4.616782  2.413634       4.616782  0.000000       0.000000  35.85817 14.30026 ?        ?        ?              ?        
1 1 1 -8  8  26 o 60.17926 16.48414  12.23152       6.107697  12.23152       6.107697  0.000000       0.000000  60.17926 16.48414 ?        ?        ?              ?        
1 1 1 -8  8  27 o 282.7280 15.32543  261.7893       25.91359  261.7893       25.91359  0.000000       0.000000  282.7280 15.32543 ?        ?        ?              ?        
1 1 1 -8  8  28 o 28.23968 12.87832  -2.246633      4.815379  -2.246633      4.815379  0.000000       0.000000  28.23968 12.87832 ?        ?        ?              ?        
1 1 1 -8  8  29 o 277.1713 16.03573  267.5355       26.58172  267.5355       26.58172  0.000000       0.000000  277.1713 16.03573 ?        ?        ?              ?        
1 1 1 -8  8  30 o 61.18114 16.18450  14.12174       6.013327  14.12174       6.013327  0.000000       0.000000  61.18114 16.18450 ?        ?        ?              ?        
1 1 1 -8  8  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  9  1  o 217.8976 8.599113  142.6963       11.20099  143.8687       16.11220  141.5997       15.58227  218.7489 12.31581 217.0464 12.00416 1.702438       17.19823 
1 1 1 -8  9  2  o 255.5525 9.320402  196.7413       14.22836  190.3559       20.39538  202.7955       19.85923  251.4613 13.56170 259.6436 12.78905 -8.182297      18.64080 
1 1 1 -8  9  3  o 147.0049 7.471036  65.11941       6.530402  62.53341       9.658676  67.29702       8.863271  144.2693 11.19431 149.7404 9.897119 -5.471069      14.94207 
1 1 1 -8  9  4  o 234.9956 8.950713  166.9678       12.51170  149.2415       17.87239  184.0046       17.52128  222.6136 13.42409 247.3777 11.84292 -24.76413      17.90143 
1 1 1 -8  9  5  o 365.8908 11.79415  404.7740       25.80212  416.8719       36.92108  393.2254       36.07312  371.2447 16.62907 360.5369 16.72968 10.70776       23.58831 
1 1 1 -8  9  6  o 275.9674 9.609142  229.3292       15.84956  238.1954       22.90392  221.1821       21.95548  281.0735 13.62522 270.8613 13.55345 10.21222       19.21828 
1 1 1 -8  9  7  o 337.0329 11.16785  344.2818       22.47338  329.9393       32.25154  357.8188       31.33270  330.0590 16.33852 344.0068 15.22946 -13.94781      22.33570 
1 1 1 -8  9  8  o 289.4051 9.807666  252.2695       16.88605  290.1993       24.56061  218.2684       23.25391  310.1057 13.24290 268.7045 14.47020 41.40115       19.61533 
1 1 1 -8  9  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  9  10 o 155.1004 7.323307  72.17799       6.793077  72.17799       6.793077  0.000000       0.000000  155.1004 7.323307 ?        ?        ?              ?        
1 1 1 -8  9  11 o 143.5612 9.767486  62.04044       8.386221  62.04044       8.386221  0.000000       0.000000  143.5612 9.767486 ?        ?        ?              ?        
1 1 1 -8  9  12 o 219.4547 8.047838  145.4097       10.55969  148.2296       15.15265  142.7471       14.72389  221.5114 11.43790 217.3980 11.32454 4.113342       16.09568 
1 1 1 -8  9  13 o 155.7714 6.021370  73.93093       5.455000  77.29493       7.038476  68.87094       8.632292  160.3920 7.337526 151.1507 9.549257 9.241257       12.04274 
1 1 1 -8  9  14 o 106.5142 9.700794  34.25080       6.179612  34.25080       6.179612  0.000000       0.000000  106.5142 9.700794 ?        ?        ?              ?        
1 1 1 -8  9  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  9  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  9  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  9  18 f 97.09123 9.997517  28.66154       5.805217  28.66154       5.805217  0.000000       0.000000  97.09123 9.997517 ?        ?        ?              ?        
1 1 1 -8  9  19 o 96.18138 10.04681  28.18390       5.779168  28.18390       5.779168  0.000000       0.000000  96.18138 10.04681 ?        ?        ?              ?        
1 1 1 -8  9  20 o 37.51657 13.40033  3.810788       3.801395  3.810788       3.801395  0.000000       0.000000  37.51657 13.40033 ?        ?        ?              ?        
1 1 1 -8  9  21 f 199.5415 11.60355  122.7429       13.84747  122.7429       13.84747  0.000000       0.000000  199.5415 11.60355 ?        ?        ?              ?        
1 1 1 -8  9  22 o 50.52721 15.46082  8.184229       5.108222  8.184229       5.108222  0.000000       0.000000  50.52721 15.46082 ?        ?        ?              ?        
1 1 1 -8  9  23 o 221.6569 12.61931  153.3687       16.72874  153.3687       16.72874  0.000000       0.000000  221.6569 12.61931 ?        ?        ?              ?        
1 1 1 -8  9  24 o 227.2462 12.88969  162.1721       17.51804  162.1721       17.51804  0.000000       0.000000  227.2462 12.88969 ?        ?        ?              ?        
1 1 1 -8  9  25 o 74.56924 14.51230  18.31939       6.239170  18.31939       6.239170  0.000000       0.000000  74.56924 14.51230 ?        ?        ?              ?        
1 1 1 -8  9  26 o 198.0235 12.61902  124.8333       14.94475  124.8333       14.94475  0.000000       0.000000  198.0235 12.61902 ?        ?        ?              ?        
1 1 1 -8  9  27 o 68.82290 15.40244  16.31696       6.181457  16.31696       6.181457  0.000000       0.000000  68.82290 15.40244 ?        ?        ?              ?        
1 1 1 -8  9  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  9  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  9  30 o 56.41696 16.88155  12.86021       6.139362  12.86021       6.139362  0.000000       0.000000  56.41696 16.88155 ?        ?        ?              ?        
1 1 1 -8  10 1  f 309.5204 10.58634  289.9243       19.58547  286.5272       28.07643  293.1443       27.33455  307.6847 15.25772 311.3562 14.67939 -3.671478      21.17269 
1 1 1 -8  10 2  o 276.4275 13.62354  230.7389       22.52255  0.000000       0.000000  230.7389       22.52255  ?        ?        276.4275 13.62354 ?              ?        
1 1 1 -8  10 3  o 129.9356 7.606873  50.22710       5.875234  58.35682       8.831687  43.77304       7.869053  139.2721 10.60311 120.5991 10.91018 18.67297       15.21375 
1 1 1 -8  10 4  o 360.0120 11.68670  393.2263       25.15230  408.1924       36.11609  379.1313       35.04935  366.6778 16.46910 353.3463 16.58567 13.33145       23.37340 
1 1 1 -8  10 5  o 125.7636 7.303225  47.11974       5.456568  51.64324       8.322230  43.70878       7.226718  130.9826 10.62380 120.5447 10.02413 10.43788       14.60645 
1 1 1 -8  10 6  o 108.8442 9.269346  35.61473       6.033938  0.000000       0.000000  35.61473       6.033938  ?        ?        108.8442 9.269346 ?              ?        
1 1 1 -8  10 7  o 247.1413 13.30107  184.7803       19.65976  184.7803       19.65976  0.000000       0.000000  247.1413 13.30107 ?        ?        ?              ?        
1 1 1 -8  10 8  o 353.0911 10.23671  390.0478       20.11925  413.7216       24.79131  344.3772       34.43364  370.3139 11.19394 335.8684 17.14224 34.44553       20.47341 
1 1 1 -8  10 9  o 69.69508 8.352836  14.60336       3.481628  14.60336       3.481628  0.000000       0.000000  69.69508 8.352836 ?        ?        ?              ?        
1 1 1 -8  10 10 o 231.0858 7.188643  160.9584       9.512744  160.6380       11.85137  161.5387       15.94967  231.0531 8.576508 231.1186 11.53906 -0.6558228E-01 14.37729 
1 1 1 -8  10 11 o 367.6551 11.68752  413.7308       25.62005  460.7467       37.10800  370.9055       35.41566  387.8639 15.99712 347.4462 17.04360 40.41769       23.37504 
1 1 1 -8  10 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  10 13 o 78.10835 10.85632  18.49936       5.071381  18.49936       5.071381  0.000000       0.000000  78.10835 10.85632 ?        ?        ?              ?        
1 1 1 -8  10 14 o 169.7363 10.54712  87.42857       10.70668  87.42857       10.70668  0.000000       0.000000  169.7363 10.54712 ?        ?        ?              ?        
1 1 1 -8  10 15 f 192.5473 8.161231  111.9594       9.398084  111.9594       9.398084  0.000000       0.000000  192.5473 8.161231 ?        ?        ?              ?        
1 1 1 -8  10 16 o 375.0319 17.40409  441.4377       39.03605  441.4377       39.03605  0.000000       0.000000  375.0319 17.40409 ?        ?        ?              ?        
1 1 1 -8  10 17 o 56.31462 12.97158  10.14144       4.278731  10.14144       4.278731  0.000000       0.000000  56.31462 12.97158 ?        ?        ?              ?        
1 1 1 -8  10 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  10 19 f 175.9468 11.01138  95.02309       11.58696  95.02309       11.58696  0.000000       0.000000  175.9468 11.01138 ?        ?        ?              ?        
1 1 1 -8  10 20 f 93.82628 10.38317  27.00387       5.826407  27.00387       5.826407  0.000000       0.000000  93.82628 10.38317 ?        ?        ?              ?        
1 1 1 -8  10 21 o 90.07639 10.70723  24.98893       5.768122  24.98893       5.768122  0.000000       0.000000  90.07639 10.70723 ?        ?        ?              ?        
1 1 1 -8  10 22 o 235.1941 12.83681  173.1308       18.05634  173.1308       18.05634  0.000000       0.000000  235.1941 12.83681 ?        ?        ?              ?        
1 1 1 -8  10 23 f 41.56042 15.64165  4.461325       5.285955  4.461325       5.285955  0.000000       0.000000  41.56042 15.64165 ?        ?        ?              ?        
1 1 1 -8  10 24 o 48.79747 15.70879  7.710797       5.208604  7.710797       5.208604  0.000000       0.000000  48.79747 15.70879 ?        ?        ?              ?        
1 1 1 -8  10 25 o 79.24098 14.52444  20.90764       6.629618  20.90764       6.629618  0.000000       0.000000  79.24098 14.52444 ?        ?        ?              ?        
1 1 1 -8  10 26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  10 27 o 215.4514 13.79293  155.7465       17.77265  155.7465       17.77265  0.000000       0.000000  215.4514 13.79293 ?        ?        ?              ?        
1 1 1 -8  10 28 o 37.75460 15.27616  3.697895       5.350909  3.697895       5.350909  0.000000       0.000000  37.75460 15.27616 ?        ?        ?              ?        
1 1 1 -8  10 29 o 37.93328 14.99583  4.487144       5.035913  4.487144       5.035913  0.000000       0.000000  37.93328 14.99583 ?        ?        ?              ?        
1 1 1 -8  11 1  o 288.9422 10.22164  253.8188       17.63482  245.3834       25.39318  261.6771       24.50911  284.1497 14.94252 293.7347 13.95166 -9.585022      20.44328 
1 1 1 -8  11 2  f 130.7417 11.53742  51.61882       9.021304  51.61882       9.021304  0.000000       0.000000  130.7417 11.53742 ?        ?        ?              ?        
1 1 1 -8  11 3  o 389.0810 18.01050  463.8081       41.90946  463.8081       41.90946  0.000000       0.000000  389.0810 18.01050 ?        ?        ?              ?        
1 1 1 -8  11 4  o 43.88519 13.98522  5.739396       4.136297  0.000000       0.000000  5.739396       4.136297  ?        ?        43.88519 13.98522 ?              ?        
1 1 1 -8  11 5  o 271.8587 13.36340  224.2415       21.72735  0.000000       0.000000  224.2415       21.72735  ?        ?        271.8587 13.36340 ?              ?        
1 1 1 -8  11 6  o 168.1850 7.817880  84.86129       7.812928  90.72887       11.87863  80.38755       10.37224  173.2052 11.46724 163.1648 10.62918 10.04041       15.63576 
1 1 1 -8  11 7  o 263.1370 9.360183  209.2045       14.67750  235.5060       21.61228  186.6896       19.99606  278.4821 12.97648 247.7919 13.49308 30.69026       18.72037 
1 1 1 -8  11 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  11 9  o 62.96416 8.545130  13.56566       2.933257  8.562872       4.899744  16.36009       3.661963  52.23529 14.93452 73.69304 8.308855 -21.45775      17.09026 
1 1 1 -8  11 10 o 257.0094 9.183019  199.4803       14.11500  199.4803       14.11500  0.000000       0.000000  257.0094 9.183019 ?        ?        ?              ?        
1 1 1 -8  11 11 o 268.2114 7.922285  217.6701       12.13376  215.4989       15.04155  221.7155       20.53140  266.9290 9.422162 269.4938 12.73865 -2.564789      15.84457 
1 1 1 -8  11 12 o 53.66467 12.08927  9.124960       3.786887  9.124960       3.786887  0.000000       0.000000  53.66467 12.08927 ?        ?        ?              ?        
1 1 1 -8  11 13 f 88.48124 7.360448  23.60558       3.894949  23.60558       3.894949  0.000000       0.000000  88.48124 7.360448 ?        ?        ?              ?        
1 1 1 -8  11 14 o 108.5760 10.13993  35.85641       6.584387  35.85641       6.584387  0.000000       0.000000  108.5760 10.13993 ?        ?        ?              ?        
1 1 1 -8  11 15 o 88.65176 7.614163  23.74828       4.036973  23.74828       4.036973  0.000000       0.000000  88.65176 7.614163 ?        ?        ?              ?        
1 1 1 -8  11 16 o 59.45228 13.33907  11.34459       4.626209  11.34459       4.626209  0.000000       0.000000  59.45228 13.33907 ?        ?        ?              ?        
1 1 1 -8  11 17 o 173.6280 10.92677  92.46273       11.34639  92.46273       11.34639  0.000000       0.000000  173.6280 10.92677 ?        ?        ?              ?        
1 1 1 -8  11 18 o 83.78308 10.80002  21.56359       5.411619  21.56359       5.411619  0.000000       0.000000  83.78308 10.80002 ?        ?        ?              ?        
1 1 1 -8  11 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  11 20 o 147.1414 10.72023  66.77972       9.433769  66.77972       9.433769  0.000000       0.000000  147.1414 10.72023 ?        ?        ?              ?        
1 1 1 -8  11 21 o 96.58782 10.74669  28.85003       6.207879  28.85003       6.207879  0.000000       0.000000  96.58782 10.74669 ?        ?        ?              ?        
1 1 1 -8  11 22 o 36.88817 13.67273  3.554286       4.008829  3.554286       4.008829  0.000000       0.000000  36.88817 13.67273 ?        ?        ?              ?        
1 1 1 -8  11 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  11 24 o 66.33168 16.11335  15.17790       6.328950  15.17790       6.328950  0.000000       0.000000  66.33168 16.11335 ?        ?        ?              ?        
1 1 1 -8  11 25 o 42.96582 15.74722  5.645223       5.292617  5.645223       5.292617  0.000000       0.000000  42.96582 15.74722 ?        ?        ?              ?        
1 1 1 -8  11 26 o 32.19279 13.95333  0.5917085      4.963006  0.5917085      4.963006  0.000000       0.000000  32.19279 13.95333 ?        ?        ?              ?        
1 1 1 -8  11 27 o 122.8288 12.64347  51.33590       9.287798  51.33590       9.287798  0.000000       0.000000  122.8288 12.64347 ?        ?        ?              ?        
1 1 1 -8  11 28 o 36.96889 15.12197  3.869344       5.312112  3.869344       5.312112  0.000000       0.000000  36.96889 15.12197 ?        ?        ?              ?        
1 1 1 -8  12 1  o 109.6469 8.318334  37.11402       5.351639  31.94288       8.006029  41.29102       7.195422  102.4364 13.06822 116.8575 10.29564 -14.42110      16.63667 
1 1 1 -8  12 2  o 69.94146 13.26490  15.37061       5.345595  0.000000       0.000000  15.37061       5.345595  ?        ?        69.94146 13.26490 ?              ?        
1 1 1 -8  12 3  o 268.9080 9.851549  221.2935       15.80529  210.4655       22.76322  231.3731       21.96238  262.3065 14.51037 275.5096 13.32896 -13.20316      19.70310 
1 1 1 -8  12 4  o 248.7166 9.261312  188.5137       13.75886  189.2313       19.97610  187.8661       18.97816  249.0527 13.41137 248.3805 12.77587 0.6721954      18.52262 
1 1 1 -8  12 5  o 101.3375 11.72083  31.20203       7.103538  31.20203       7.103538  0.000000       0.000000  101.3375 11.72083 ?        ?        ?              ?        
1 1 1 -8  12 6  o 95.73640 6.882193  27.88099       3.916615  25.76671       5.714732  29.75374       5.378416  92.22126 10.36140 99.25153 9.060889 -7.030273      13.76439 
1 1 1 -8  12 7  o 249.6912 8.902300  190.2571       13.29376  190.8414       18.84879  189.6787       18.75202  250.0673 12.60318 249.3151 12.57631 0.7522125      17.80460 
1 1 1 -8  12 8  o 99.47662 6.321694  31.47993       3.561635  37.43119       4.671034  23.21423       5.504883  111.5068 7.004309 87.44640 10.52592 24.06044       12.64339 
1 1 1 -8  12 9  o 245.4314 7.993762  189.5792       11.01748  203.8065       13.75235  164.0861       18.40894  259.5841 8.858345 231.2787 13.30904 28.30547       15.98752 
1 1 1 -8  12 10 o 188.8866 6.728625  109.2410       7.299708  112.1776       9.202030  104.2562       11.98898  192.7323 7.983306 185.0409 10.83348 7.691406       13.45725 
1 1 1 -8  12 11 o 107.3198 5.895921  35.32515       3.712458  37.93901       4.917397  31.86068       5.661253  112.1398 7.332113 102.4999 9.235130 9.639946       11.79184 
1 1 1 -8  12 12 o 109.2535 7.432815  36.04250       4.856631  36.04250       4.856631  0.000000       0.000000  109.2535 7.432815 ?        ?        ?              ?        
1 1 1 -8  12 13 o 46.70793 11.02455  6.933661       3.030105  6.933661       3.030105  0.000000       0.000000  46.70793 11.02455 ?        ?        ?              ?        
1 1 1 -8  12 14 o 228.6246 12.28157  161.1123       16.79279  161.1123       16.79279  0.000000       0.000000  228.6246 12.28157 ?        ?        ?              ?        
1 1 1 -8  12 15 o 126.9533 10.25929  49.30939       7.789465  49.30939       7.789465  0.000000       0.000000  126.9533 10.25929 ?        ?        ?              ?        
1 1 1 -8  12 16 o 49.51318 10.54113  7.792947       3.025695  7.792947       3.025695  0.000000       0.000000  49.51318 10.54113 ?        ?        ?              ?        
1 1 1 -8  12 17 o 98.96200 10.82434  30.15688       6.406431  30.15688       6.406431  0.000000       0.000000  98.96200 10.82434 ?        ?        ?              ?        
1 1 1 -8  12 18 o 64.24817 13.59438  13.39660       5.060579  13.39660       5.060579  0.000000       0.000000  64.24817 13.59438 ?        ?        ?              ?        
1 1 1 -8  12 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  12 20 o 115.2403 13.16759  41.90111       9.075213  41.90111       9.075213  0.000000       0.000000  115.2403 13.16759 ?        ?        ?              ?        
1 1 1 -8  12 21 o 19.04100 8.403201  -0.4976037     1.872530  -0.4976037     1.872530  0.000000       0.000000  19.04100 8.403201 ?        ?        ?              ?        
1 1 1 -8  12 22 o 37.11942 14.95123  2.677398       5.100629  2.677398       5.100629  0.000000       0.000000  37.11942 14.95123 ?        ?        ?              ?        
1 1 1 -8  12 23 o 98.82085 12.52020  31.45064       7.399567  31.45064       7.399567  0.000000       0.000000  98.82085 12.52020 ?        ?        ?              ?        
1 1 1 -8  12 24 o 107.4662 12.39350  37.71085       7.965481  37.71085       7.965481  0.000000       0.000000  107.4662 12.39350 ?        ?        ?              ?        
1 1 1 -8  12 25 o 53.63376 16.54056  10.69988       5.833570  10.69988       5.833570  0.000000       0.000000  53.63376 16.54056 ?        ?        ?              ?        
1 1 1 -8  12 26 o 29.26476 13.31573  -1.243360      5.111398  -1.243360      5.111398  0.000000       0.000000  29.26476 13.31573 ?        ?        ?              ?        
1 1 1 -8  12 27 o 99.18806 13.71709  35.66561       8.137064  35.66561       8.137064  0.000000       0.000000  99.18806 13.71709 ?        ?        ?              ?        
1 1 1 -8  13 1  o 84.99961 8.850885  23.03658       4.179623  19.90253       6.713102  25.02050       5.341133  79.16938 14.71995 90.82984 9.832377 -11.66046      17.70177 
1 1 1 -8  13 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  13 3  o 156.1683 8.284121  76.88171       7.472521  60.12155       11.23797  90.16515       10.00470  139.9084 13.43067 172.4283 9.701734 -32.51990      16.56824 
1 1 1 -8  13 4  o 51.54828 8.067936  8.465210       2.407259  8.893023       3.204721  7.911258       3.646698  53.20512 10.44428 49.89143 12.29973 3.313690       16.13587 
1 1 1 -8  13 5  o 87.00980 6.483467  23.51760       3.273361  26.10101       4.303373  19.97064       5.042439  92.98782 7.738142 81.03178 10.40493 11.95604       12.96693 
1 1 1 -8  13 6  f 137.8365 6.970945  57.67965       5.744265  58.90133       8.265059  56.53816       7.989198  139.2328 9.925634 136.4402 9.790714 2.792526       13.94189 
1 1 1 -8  13 7  o 29.23488 12.31961  0.3946297      3.677201  0.3946297      3.677201  0.000000       0.000000  29.23488 12.31961 ?        ?        ?              ?        
1 1 1 -8  13 8  o 109.3200 7.024489  36.04862       4.592623  36.04862       4.592623  0.000000       0.000000  109.3200 7.024489 ?        ?        ?              ?        
1 1 1 -8  13 9  o 41.05533 8.877583  4.858776       2.280368  6.577785       3.974869  4.015436       2.784100  45.73568 13.56044 36.37498 11.46125 9.360699       17.75517 
1 1 1 -8  13 10 o 85.68710 6.975400  21.63338       3.508771  28.40169       5.524327  17.05660       4.542748  96.59895 9.562262 74.77524 10.15815 21.82372       13.95080 
1 1 1 -8  13 11 o 43.42101 11.07965  5.998335       2.886678  5.998335       2.886678  0.000000       0.000000  43.42101 11.07965 ?        ?        ?              ?        
1 1 1 -8  13 12 f 127.2750 7.662939  49.06150       5.832905  49.06150       5.832905  0.000000       0.000000  127.2750 7.662939 ?        ?        ?              ?        
1 1 1 -8  13 13 o 90.63763 8.126637  24.94230       4.405201  24.94230       4.405201  0.000000       0.000000  90.63763 8.126637 ?        ?        ?              ?        
1 1 1 -8  13 14 o 96.56206 10.29279  28.61081       5.944098  28.61081       5.944098  0.000000       0.000000  96.56206 10.29279 ?        ?        ?              ?        
1 1 1 -8  13 15 o 94.19006 8.866813  27.07480       4.994810  27.07480       4.994810  0.000000       0.000000  94.19006 8.866813 ?        ?        ?              ?        
1 1 1 -8  13 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  13 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  13 18 o 152.9858 8.158064  71.47779       7.464224  71.47779       7.464224  0.000000       0.000000  152.9858 8.158064 ?        ?        ?              ?        
1 1 1 -8  13 19 o 111.3408 12.18802  39.02683       8.115847  39.02683       8.115847  0.000000       0.000000  111.3408 12.18802 ?        ?        ?              ?        
1 1 1 -8  13 20 o 101.0892 12.31158  32.43303       7.443287  32.43303       7.443287  0.000000       0.000000  101.0892 12.31158 ?        ?        ?              ?        
1 1 1 -8  13 21 o 38.86091 12.97766  4.735044       3.540469  4.735044       3.540469  0.000000       0.000000  38.86091 12.97766 ?        ?        ?              ?        
1 1 1 -8  13 22 o 76.12335 8.289083  17.99997       3.773729  17.99997       3.773729  0.000000       0.000000  76.12335 8.289083 ?        ?        ?              ?        
1 1 1 -8  13 23 o 42.47496 15.57465  5.816740       5.178123  5.816740       5.178123  0.000000       0.000000  42.47496 15.57465 ?        ?        ?              ?        
1 1 1 -8  13 24 f 63.11389 16.19908  15.05470       6.145327  15.05470       6.145327  0.000000       0.000000  63.11389 16.19908 ?        ?        ?              ?        
1 1 1 -8  13 25 o 53.02296 16.60445  11.26501       5.853377  11.26501       5.853377  0.000000       0.000000  53.02296 16.60445 ?        ?        ?              ?        
1 1 1 -8  14 1  o 130.7149 7.910090  51.70052       6.138832  57.35794       9.399590  47.49264       8.106472  136.7951 11.48926 124.6347 10.87543 12.16038       15.82018 
1 1 1 -8  14 2  o 266.3926 8.146383  217.1731       12.28836  216.3108       15.12108  218.8503       21.08747  266.6776 9.480907 266.1076 13.25016 0.5700073      16.29277 
1 1 1 -8  14 3  o 119.1356 6.257250  43.06852       4.363286  43.00641       5.621816  43.16260       6.919621  119.2105 7.885252 119.0607 9.717793 0.1498642      12.51450 
1 1 1 -8  14 4  o 39.16666 8.514250  4.704198       2.277325  6.296934       3.092488  2.817119       3.366133  44.48721 11.52892 33.84612 12.53211 10.64109       17.02850 
1 1 1 -8  14 5  o 26.79717 7.653683  1.012380       1.896412  1.288496       2.574780  0.6849885      2.803682  27.13553 10.72410 26.45881 10.92287 0.6767216      15.30737 
1 1 1 -8  14 6  o 87.50633 6.237844  23.47771       3.203704  24.50548       4.204785  22.05539       4.946485  89.95932 7.815403 85.05334 9.724314 4.905975       12.47569 
1 1 1 -8  14 7  o 59.96165 8.066543  11.27349       2.790122  11.05218       4.320314  11.43184       3.654411  58.74161 12.67003 61.18170 9.987333 -2.440094      16.13309 
1 1 1 -8  14 8  o 60.43204 7.267908  11.26669       2.542176  10.86187       3.339386  11.82466       3.920483  59.69288 9.354009 61.17120 11.12621 -1.478317      14.53582 
1 1 1 -8  14 9  o 100.4181 5.867843  30.33766       3.497296  28.37959       4.616534  32.97487       5.357651  96.71099 7.981672 104.1252 8.603444 -7.414177      11.73569 
1 1 1 -8  14 10 o 87.61234 8.308153  23.33467       4.353275  23.33467       4.353275  0.000000       0.000000  87.61234 8.308153 ?        ?        ?              ?        
1 1 1 -8  14 11 o 246.6184 13.01699  189.6352       19.19916  189.6352       19.19916  0.000000       0.000000  246.6184 13.01699 ?        ?        ?              ?        
1 1 1 -8  14 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  14 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  14 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  14 15 o 162.4016 8.250615  80.52641       8.013515  80.52641       8.013515  0.000000       0.000000  162.4016 8.250615 ?        ?        ?              ?        
1 1 1 -8  14 16 o 124.3949 8.233169  47.32246       6.125136  47.32246       6.125136  0.000000       0.000000  124.3949 8.233169 ?        ?        ?              ?        
1 1 1 -8  14 17 o 78.42802 12.42416  19.44395       5.827530  19.44395       5.827530  0.000000       0.000000  78.42802 12.42416 ?        ?        ?              ?        
1 1 1 -8  14 18 o 82.79601 13.45012  22.04857       6.660117  22.04857       6.660117  0.000000       0.000000  82.79601 13.45012 ?        ?        ?              ?        
1 1 1 -8  14 19 o 67.98511 15.56568  15.92062       6.192472  15.92062       6.192472  0.000000       0.000000  67.98511 15.56568 ?        ?        ?              ?        
1 1 1 -8  14 20 o 84.31924 9.504158  22.34725       4.792770  22.34725       4.792770  0.000000       0.000000  84.31924 9.504158 ?        ?        ?              ?        
1 1 1 -8  14 21 o 83.12875 13.40510  23.18323       6.664500  23.18323       6.664500  0.000000       0.000000  83.12875 13.40510 ?        ?        ?              ?        
1 1 1 -8  14 22 o 45.07708 8.319279  6.592494       2.160161  6.592494       2.160161  0.000000       0.000000  45.07708 8.319279 ?        ?        ?              ?        
1 1 1 -8  14 23 o 80.81539 14.52510  23.91607       6.762288  23.91607       6.762288  0.000000       0.000000  80.81539 14.52510 ?        ?        ?              ?        
1 1 1 -8  14 24 o 37.23222 14.83707  4.442741       4.966472  4.442741       4.966472  0.000000       0.000000  37.23222 14.83707 ?        ?        ?              ?        
1 1 1 -8  15 1  o 80.97266 6.752578  19.55208       3.230359  16.74244       4.200777  23.61780       5.053281  74.03618 9.487226 87.90915 9.611543 -13.87297      13.50516 
1 1 1 -8  15 2  o 110.2364 6.993947  37.20063       4.608642  35.83620       6.513834  38.56822       6.521381  108.1659 10.06931 112.3069 9.709277 -4.140945      13.98789 
1 1 1 -8  15 3  o 60.08332 7.548237  10.93194       2.616158  8.520835       3.409732  14.38287       4.079247  51.63065 11.35162 68.53600 9.952104 -16.90536      15.09647 
1 1 1 -8  15 4  o 161.7910 6.632774  79.23642       6.222798  77.04388       7.843679  82.96021       10.22203  159.1902 8.238669 164.3918 10.39707 -5.201508      13.26555 
1 1 1 -8  15 5  o 55.57457 7.643992  9.796036       2.428240  9.754333       3.214555  9.851457       3.705673  55.62486 10.03194 55.52428 11.53615 0.1005821      15.28798 
1 1 1 -8  15 6  o 43.82550 8.412445  6.123826       2.261434  5.617787       3.108344  6.692888       3.296222  42.00025 11.85601 45.65076 11.93783 -3.650505      16.82489 
1 1 1 -8  15 7  o 83.29449 6.189454  20.97374       3.065933  19.44657       4.079818  22.95515       4.647131  79.88189 8.539770 86.70710 8.961568 -6.825211      12.37891 
1 1 1 -8  15 8  o 111.8712 6.812961  38.50225       4.386040  25.97082       5.984048  53.04961       6.447435  91.73194 10.90758 132.0105 8.166427 -40.27860      13.62592 
1 1 1 -8  15 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  15 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  15 11 o 111.7054 11.34717  38.75683       7.580674  38.75683       7.580674  0.000000       0.000000  111.7054 11.34717 ?        ?        ?              ?        
1 1 1 -8  15 12 o 55.40865 11.82692  9.916310       3.799875  9.916310       3.799875  0.000000       0.000000  55.40865 11.82692 ?        ?        ?              ?        
1 1 1 -8  15 13 o 134.7126 8.323931  55.54153       6.706302  55.54153       6.706302  0.000000       0.000000  134.7126 8.323931 ?        ?        ?              ?        
1 1 1 -8  15 14 o 117.7236 11.87477  43.59306       8.360555  43.59306       8.360555  0.000000       0.000000  117.7236 11.87477 ?        ?        ?              ?        
1 1 1 -8  15 15 o 84.04700 8.416710  21.73126       4.230687  21.73126       4.230687  0.000000       0.000000  84.04700 8.416710 ?        ?        ?              ?        
1 1 1 -8  15 16 o 117.5781 8.333285  42.64863       5.859885  42.64863       5.859885  0.000000       0.000000  117.5781 8.333285 ?        ?        ?              ?        
1 1 1 -8  15 17 o 52.87993 11.78130  9.266645       3.630503  9.266645       3.630503  0.000000       0.000000  52.87993 11.78130 ?        ?        ?              ?        
1 1 1 -8  15 18 o 29.76625 13.48503  -1.702944      5.171289  -1.702944      5.171289  0.000000       0.000000  29.76625 13.48503 ?        ?        ?              ?        
1 1 1 -8  15 19 o 67.52510 15.38215  16.38687       6.073207  16.38687       6.073207  0.000000       0.000000  67.52510 15.38215 ?        ?        ?              ?        
1 1 1 -8  15 20 o 35.98624 14.81031  2.984353       5.134386  2.984353       5.134386  0.000000       0.000000  35.98624 14.81031 ?        ?        ?              ?        
1 1 1 -8  15 21 o 49.47977 12.84494  8.824477       3.834448  8.824477       3.834448  0.000000       0.000000  49.47977 12.84494 ?        ?        ?              ?        
1 1 1 -8  15 22 o 19.11690 9.038944  -2.513477      2.728077  -2.513477      2.728077  0.000000       0.000000  19.11690 9.038944 ?        ?        ?              ?        
1 1 1 -8  16 1  o 91.51648 6.736533  26.20187       3.551846  27.86619       4.550205  23.60612       5.682564  95.66388 7.953105 87.36907 10.87528 8.294807       13.47307 
1 1 1 -8  16 2  o 89.11580 6.775198  24.56510       3.510210  25.23043       4.506745  23.53897       5.596867  90.95345 8.285096 87.27816 10.72243 3.675285       13.55040 
1 1 1 -8  16 3  o 123.0113 8.040553  46.10565       5.915307  46.10565       5.915307  0.000000       0.000000  123.0113 8.040553 ?        ?        ?              ?        
1 1 1 -8  16 4  o 81.99286 10.25980  20.73184       5.031080  0.000000       0.000000  20.73184       5.031080  ?        ?        81.99286 10.25980 ?              ?        
1 1 1 -8  16 5  o 169.6437 10.61304  88.99144       10.76772  0.000000       0.000000  88.99144       10.76772  ?        ?        169.6437 10.61304 ?              ?        
1 1 1 -8  16 6  o 137.4356 7.653634  56.73411       6.172130  68.17435       9.982783  49.65464       7.852983  148.1021 11.27052 126.7691 10.35798 21.33302       15.30727 
1 1 1 -8  16 7  o 51.69879 15.92177  8.748755       5.407392  8.748755       5.407392  0.000000       0.000000  51.69879 15.92177 ?        ?        ?              ?        
1 1 1 -8  16 8  o 103.0444 8.514771  32.51790       5.247394  32.51790       5.247394  0.000000       0.000000  103.0444 8.514771 ?        ?        ?              ?        
1 1 1 -8  16 9  o 84.22159 9.191031  21.83726       4.629498  21.83726       4.629498  0.000000       0.000000  84.22159 9.191031 ?        ?        ?              ?        
1 1 1 -8  16 10 o 77.42852 14.43269  19.79414       6.437474  19.79414       6.437474  0.000000       0.000000  77.42852 14.43269 ?        ?        ?              ?        
1 1 1 -8  16 11 o 39.67405 14.97985  4.141521       4.857009  4.141521       4.857009  0.000000       0.000000  39.67405 14.97985 ?        ?        ?              ?        
1 1 1 -8  16 12 o 32.94197 12.73387  2.507759       3.564594  2.507759       3.564594  0.000000       0.000000  32.94197 12.73387 ?        ?        ?              ?        
1 1 1 -8  16 13 o 36.89613 13.11069  4.006391       3.634353  4.006391       3.634353  0.000000       0.000000  36.89613 13.11069 ?        ?        ?              ?        
1 1 1 -8  16 14 o 52.05293 16.66195  9.415899       5.866193  9.415899       5.866193  0.000000       0.000000  52.05293 16.66195 ?        ?        ?              ?        
1 1 1 -8  16 15 o 68.63673 10.65209  15.04600       4.372580  15.04600       4.372580  0.000000       0.000000  68.63673 10.65209 ?        ?        ?              ?        
1 1 1 -8  16 16 o 39.31960 15.67566  4.041205       5.545943  4.041205       5.545943  0.000000       0.000000  39.31960 15.67566 ?        ?        ?              ?        
1 1 1 -8  16 17 f 58.71689 11.23148  11.62565       3.800366  11.62565       3.800366  0.000000       0.000000  58.71689 11.23148 ?        ?        ?              ?        
1 1 1 -8  16 18 o 81.32411 9.519465  21.43951       4.629970  21.43951       4.629970  0.000000       0.000000  81.32411 9.519465 ?        ?        ?              ?        
1 1 1 -8  16 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  17 1  o 125.1342 8.342861  49.13307       6.063641  50.03912       9.834814  48.57743       7.701652  125.3150 13.12250 124.9534 10.30598 0.3615875      16.68572 
1 1 1 -8  17 2  o 82.19983 9.512026  18.32770       4.219620  35.41811       7.903895  11.51501       4.990273  105.7047 12.50261 58.69497 14.33873 47.00971       19.02405 
1 1 1 -8  17 3  o 29.27731 8.597637  0.9492330      2.460725  1.063670       3.725035  0.8606306      3.277707  30.24447 12.54644 28.31014 11.75858 1.934322       17.19527 
1 1 1 -8  17 4  o 81.70074 7.474564  20.73768       3.618132  20.05037       4.769728  21.66916       5.552677  80.32014 9.929397 83.08135 11.17513 -2.761215      14.94913 
1 1 1 -8  17 5  o 62.03260 17.03258  13.32142       6.511739  13.32142       6.511739  0.000000       0.000000  62.03260 17.03258 ?        ?        ?              ?        
1 1 1 -8  17 6  o 85.06310 9.441811  22.46261       4.803334  22.46261       4.803334  0.000000       0.000000  85.06310 9.441811 ?        ?        ?              ?        
1 1 1 -8  17 7  o 59.88890 16.10102  12.39101       5.891564  12.39101       5.891564  0.000000       0.000000  59.88890 16.10102 ?        ?        ?              ?        
1 1 1 -8  17 8  o 132.7317 11.59781  56.04933       9.206551  56.04933       9.206551  0.000000       0.000000  132.7317 11.59781 ?        ?        ?              ?        
1 1 1 -8  17 9  o 53.92863 16.30598  10.12246       5.705955  10.12246       5.705955  0.000000       0.000000  53.92863 16.30598 ?        ?        ?              ?        
1 1 1 -8  17 10 f 37.84647 15.14112  3.257797       5.192480  3.257797       5.192480  0.000000       0.000000  37.84647 15.14112 ?        ?        ?              ?        
1 1 1 -8  17 11 f 46.47936 16.48918  7.201043       5.746530  7.201043       5.746530  0.000000       0.000000  46.47936 16.48918 ?        ?        ?              ?        
1 1 1 -8  17 12 o 74.91656 9.708241  17.83473       4.349753  17.83473       4.349753  0.000000       0.000000  74.91656 9.708241 ?        ?        ?              ?        
1 1 1 -8  17 13 o 28.95456 12.31554  0.8219239      3.731300  0.8219239      3.731300  0.000000       0.000000  28.95456 12.31554 ?        ?        ?              ?        
1 1 1 -8  17 14 o 47.35099 13.60451  8.005523       4.056617  8.005523       4.056617  0.000000       0.000000  47.35099 13.60451 ?        ?        ?              ?        
1 1 1 -8  17 15 o 36.57962 12.95380  4.439610       3.544985  4.439610       3.544985  0.000000       0.000000  36.57962 12.95380 ?        ?        ?              ?        
1 1 1 -8  17 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -8  17 17 o 35.77971 14.31453  3.930376       4.641099  3.930376       4.641099  0.000000       0.000000  35.77971 14.31453 ?        ?        ?              ?        
1 1 1 -8  18 1  o 44.33065 8.651312  6.622465       2.601208  9.908662       3.555207  2.836569       3.815947  54.73895 11.23626 33.92235 13.15778 20.81660       17.30262 
1 1 1 -8  18 2  o 155.0682 6.867217  74.49978       6.233132  69.36030       7.929078  82.81338       10.08457  148.8495 8.906950 161.2870 10.45471 -12.43748      13.73443 
1 1 1 -8  18 3  o 52.44944 9.260522  9.343260       2.919014  11.28457       4.239376  7.593177       4.025166  57.79239 12.61919 47.10649 13.55674 10.68590       18.52104 
1 1 1 -8  18 4  o 77.09665 7.421660  19.00447       3.416948  19.35476       4.737812  18.62477       4.932665  77.99426 10.15708 76.19905 10.82395 1.795204       14.84332 
1 1 1 -8  18 5  o 56.81947 12.75041  11.00168       4.226326  11.00168       4.226326  0.000000       0.000000  56.81947 12.75041 ?        ?        ?              ?        
1 1 1 -8  18 6  o 80.97747 18.50650  24.74091       8.766883  24.74091       8.766883  0.000000       0.000000  80.97747 18.50650 ?        ?        ?              ?        
1 1 1 -8  18 7  o 57.16327 12.23260  11.13453       4.055630  11.13453       4.055630  0.000000       0.000000  57.16327 12.23260 ?        ?        ?              ?        
1 1 1 -8  18 8  o 117.1797 8.541815  43.36036       5.986166  43.36036       5.986166  0.000000       0.000000  117.1797 8.541815 ?        ?        ?              ?        
1 1 1 -8  18 9  o 79.15961 9.406672  20.10755       4.453341  20.10755       4.453341  0.000000       0.000000  79.15961 9.406672 ?        ?        ?              ?        
1 1 1 -8  18 10 o 51.03696 15.94184  9.883826       5.399393  9.883826       5.399393  0.000000       0.000000  51.03696 15.94184 ?        ?        ?              ?        
1 1 1 -8  18 11 o 39.89011 13.70556  5.578030       3.950809  5.578030       3.950809  0.000000       0.000000  39.89011 13.70556 ?        ?        ?              ?        
1 1 1 -8  18 12 o 27.96293 12.10672  0.6525999      3.728128  0.6525999      3.728128  0.000000       0.000000  27.96293 12.10672 ?        ?        ?              ?        
1 1 1 -8  18 13 o 48.32041 16.45477  9.506493       5.692920  9.506493       5.692920  0.000000       0.000000  48.32041 16.45477 ?        ?        ?              ?        
1 1 1 -8  19 1  o 48.34287 9.550701  9.173793       3.181631  3.845279       5.284947  12.20275       3.984596  37.29486 15.14951 59.39088 11.63425 -22.09602      19.10140 
1 1 1 -8  19 2  o 100.8452 6.928509  32.89194       4.141989  30.53037       5.441932  36.14396       6.385992  96.94908 9.385622 104.7412 10.19446 -7.792168      13.85702 
1 1 1 -8  19 3  o 75.58604 7.574914  18.54072       3.262494  25.20429       5.091188  13.89785       4.249711  87.78994 9.696793 63.38213 11.63999 24.40781       15.14983 
1 1 1 -8  19 4  o 47.05704 13.64250  8.157074       4.062813  8.157074       4.062813  0.000000       0.000000  47.05704 13.64250 ?        ?        ?              ?        
1 1 1 -8  19 5  o 75.35592 9.782368  18.68951       4.408670  18.68951       4.408670  0.000000       0.000000  75.35592 9.782368 ?        ?        ?              ?        
1 1 1 -8  19 6  o 63.96538 12.18586  14.48461       4.491507  14.48461       4.491507  0.000000       0.000000  63.96538 12.18586 ?        ?        ?              ?        
1 1 1 -8  19 7  o 41.74681 15.34596  6.502176       5.031654  6.502176       5.031654  0.000000       0.000000  41.74681 15.34596 ?        ?        ?              ?        
1 1 1 -7  0  1  o 820.7603 115.1148  2851.256       486.4848  3391.912       688.2313  2311.347       687.7558  945.6958 128.3562 695.8247 191.1292 -0.000000      0.000000 
1 1 1 -7  0  2  o 493.6285 64.36633  881.5452       156.1724  1269.463       229.5295  547.1550       213.1059  625.1025 62.85338 362.1544 112.3457 -0.000000      0.000000 
1 1 1 -7  0  3  o 295.4912 25.51358  277.5714       43.28346  282.1149       61.24480  273.0375       61.17936  298.1876 35.69531 292.7948 36.46391 -0.000000      0.000000 
1 1 1 -7  0  4  o 105.9857 8.596524  34.97783       5.261834  34.30633       7.440933  35.64948       7.441780  104.8778 12.30643 107.0936 12.00636 -0.000000      0.000000 
1 1 1 -7  0  5  o 25.42132 4.907929  2.307575       0.6445551 2.524676       0.9482908 2.121147       0.8787530 26.78463 6.847942 24.05801 7.032550 -0.000000      0.000000 
1 1 1 -7  0  6  o 186.8194 22.23084  109.6672       23.91051  0.000000       0.000000  109.6672       23.91051  186.8194 22.23084 186.8194 22.23084 -0.000000      0.000000 
1 1 1 -7  0  7  o 362.5020 45.20386  426.1831       93.88547  0.000000       0.000000  426.1831       93.88547  362.5020 45.20386 362.5020 45.20386 -0.000000      0.000000 
1 1 1 -7  0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  14 f 325.7256 14.64376  320.0201       28.39540  0.000000       0.000000  320.0201       28.39540  325.7256 14.64376 325.7256 14.64376 -0.000000      0.000000 
1 1 1 -7  0  15 o 200.5778 10.58696  121.4837       12.61910  0.000000       0.000000  121.4837       12.61910  200.5778 10.58696 200.5778 10.58696 -0.000000      0.000000 
1 1 1 -7  0  16 o 259.8134 12.51020  203.7489       19.33617  0.000000       0.000000  203.7489       19.33617  259.8134 12.51020 259.8134 12.51020 -0.000000      0.000000 
1 1 1 -7  0  17 o 335.4178 15.20645  340.0247       30.36149  0.000000       0.000000  340.0247       30.36149  335.4178 15.20645 335.4178 15.20645 -0.000000      0.000000 
1 1 1 -7  0  18 o 596.4788 25.26403  1086.227       89.75705  0.000000       0.000000  1086.227       89.75705  596.4788 25.26403 596.4788 25.26403 -0.000000      0.000000 
1 1 1 -7  0  19 o 147.4480 9.737992  66.04099       8.501319  0.000000       0.000000  66.04099       8.501319  147.4480 9.737992 147.4480 9.737992 -0.000000      0.000000 
1 1 1 -7  0  20 o 50.04117 13.33099  8.946503       3.447284  0.000000       0.000000  8.946503       3.447284  50.04117 13.33099 50.04117 13.33099 -0.000000      0.000000 
1 1 1 -7  0  21 o 288.6227 14.00744  253.0426       24.04901  0.000000       0.000000  253.0426       24.04901  288.6227 14.00744 288.6227 14.00744 -0.000000      0.000000 
1 1 1 -7  0  22 o 240.9826 12.61780  176.6069       18.07125  0.000000       0.000000  176.6069       18.07125  240.9826 12.61780 240.9826 12.61780 -0.000000      0.000000 
1 1 1 -7  0  23 o 187.4564 11.34536  107.1341       12.61263  0.000000       0.000000  107.1341       12.61263  187.4564 11.34536 187.4564 11.34536 -0.000000      0.000000 
1 1 1 -7  0  24 o 224.3112 12.42824  153.6742       16.55572  0.000000       0.000000  153.6742       16.55572  224.3112 12.42824 224.3112 12.42824 -0.000000      0.000000 
1 1 1 -7  0  25 o 193.1543 11.81343  114.2257       13.52972  0.000000       0.000000  114.2257       13.52972  193.1543 11.81343 193.1543 11.81343 -0.000000      0.000000 
1 1 1 -7  0  26 o 68.83218 14.62993  16.19092       5.294455  0.000000       0.000000  16.19092       5.294455  68.83218 14.62993 68.83218 14.62993 -0.000000      0.000000 
1 1 1 -7  0  27 o 344.4751 16.75211  369.2048       34.32618  0.000000       0.000000  369.2048       34.32618  344.4751 16.75211 344.4751 16.75211 -0.000000      0.000000 
1 1 1 -7  0  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  0  32 o 29.96852 17.46419  3.818483       5.179097  0.000000       0.000000  3.818483       5.179097  29.96852 17.46419 29.96852 17.46419 -0.000000      0.000000 
1 1 1 -7  0  33 o 172.7521 13.22269  96.52473       13.47717  0.000000       0.000000  96.52473       13.47717  172.7521 13.22269 172.7521 13.22269 -0.000000      0.000000 
1 1 1 -7  0  34 o 17.84330 12.39491  -3.261118      4.651876  0.000000       0.000000  -3.261118      4.651876  17.84330 12.39491 17.84330 12.39491 -0.000000      0.000000 
1 1 1 -7  1  1  o 355.4614 26.09116  387.9310       52.67444  376.2450       64.66397  410.9785       90.81158  349.7046 30.91824 361.2181 42.03638 -11.51352      52.18232 
1 1 1 -7  1  2  o 283.3805 25.59107  245.0742       43.37154  245.0742       43.37154  0.000000       0.000000  283.3805 25.59107 ?        ?        ?              ?        
1 1 1 -7  1  3  o 228.0553 21.34676  175.6980       25.19198  201.3015       31.08095  126.6653       43.01179  257.7439 20.16320 198.3667 37.63219 59.37726       42.69352 
1 1 1 -7  1  4  o 225.9817 17.58006  154.3676       23.75964  154.3676       23.75964  0.000000       0.000000  225.9817 17.58006 ?        ?        ?              ?        
1 1 1 -7  1  5  o 283.7911 21.94322  259.3924       34.22184  278.3406       41.96478  221.7749       59.12840  302.0552 23.23017 265.5271 37.23410 36.52808       43.88644 
1 1 1 -7  1  6  o 176.5379 13.74704  94.71790       14.48698  88.17397       20.49671  101.2503       20.47866  170.3441 20.11920 182.7316 18.73879 -12.38750      27.49408 
1 1 1 -7  1  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  1  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  1  9  o 253.3452 28.71129  198.4000       43.50224  0.000000       0.000000  198.4000       43.50224  ?        ?        253.3452 28.71129 ?              ?        
1 1 1 -7  1  10 o 43.71288 5.293198  5.720016       1.383801  0.000000       0.000000  5.720016       1.383801  ?        ?        43.71288 5.293198 ?              ?        
1 1 1 -7  1  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  1  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  1  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  1  14 o 633.7279 18.66474  1222.068       70.70741  1266.347       100.0875  1177.952       99.90353  645.3792 25.93095 622.0767 26.85286 23.30255       37.32948 
1 1 1 -7  1  15 o 280.9084 9.291000  237.5329       15.54703  263.2311       22.07588  212.2453       21.89882  296.0775 12.46712 265.7393 13.77903 30.33817       18.58200 
1 1 1 -7  1  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  1  17 o 523.4116 22.28960  835.7307       69.77374  835.7307       69.77374  0.000000       0.000000  523.4116 22.28960 ?        ?        ?              ?        
1 1 1 -7  1  18 o 267.3709 12.86016  215.5431       20.56396  215.5431       20.56396  0.000000       0.000000  267.3709 12.86016 ?        ?        ?              ?        
1 1 1 -7  1  19 o 294.5273 9.840331  262.5448       17.32658  270.5416       24.48076  254.5181       24.52626  299.0789 13.68651 289.9757 14.14241 9.103210       19.68066 
1 1 1 -7  1  20 o 278.5618 13.46215  235.1710       22.42758  235.1710       22.42758  0.000000       0.000000  278.5618 13.46215 ?        ?        ?              ?        
1 1 1 -7  1  21 o 183.6136 7.636992  101.9444       8.378134  107.3856       11.87266  96.54733       11.82443  188.5445 10.52902 178.6826 11.06501 9.861832       15.27398 
1 1 1 -7  1  22 o 260.4537 9.405692  207.3370       14.60230  226.5820       20.65941  188.1241       20.64214  272.7962 12.66290 248.1112 13.91112 24.68501       18.81138 
1 1 1 -7  1  23 o 248.1627 9.158110  188.4575       13.58550  181.5883       19.19525  195.3519       19.23041  243.5311 13.17932 252.7942 12.71965 -9.263107      18.31622 
1 1 1 -7  1  24 o 134.0050 7.391700  54.71586       5.912008  58.63806       8.359075  50.79034       8.362611  138.9016 10.06247 129.1085 10.83031 9.793091       14.78340 
1 1 1 -7  1  25 o 190.2009 8.156961  110.8484       9.278000  109.0362       13.04423  112.7040       13.19929  188.6166 11.56358 191.7851 11.50772 -3.168549      16.31392 
1 1 1 -7  1  26 o 71.19073 11.43857  15.57879       4.870140  0.000000       0.000000  15.57879       4.870140  ?        ?        71.19073 11.43857 ?              ?        
1 1 1 -7  1  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  1  28 o 133.8624 11.65236  55.55751       9.328648  0.000000       0.000000  55.55751       9.328648  ?        ?        133.8624 11.65236 ?              ?        
1 1 1 -7  1  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  1  30 f 161.3160 8.591695  81.93037       8.284133  84.88621       11.70331  78.96214       11.72779  164.3951 11.90348 158.2370 12.39258 6.158081       17.18339 
1 1 1 -7  1  31 o 95.19357 13.31550  29.21249       7.580736  0.000000       0.000000  29.21249       7.580736  ?        ?        95.19357 13.31550 ?              ?        
1 1 1 -7  1  32 o 74.98197 10.15204  19.16874       4.428476  20.67434       6.042580  17.42173       6.509023  79.57944 12.69624 70.38450 15.84492 9.194946       20.30409 
1 1 1 -7  1  33 o 35.52520 14.98964  2.153790       5.455157  2.153790       5.455157  0.000000       0.000000  35.52520 14.98964 ?        ?        ?              ?        
1 1 1 -7  1  34 o 94.36529 14.18835  32.03645       8.007380  32.03645       8.007380  0.000000       0.000000  94.36529 14.18835 ?        ?        ?              ?        
1 1 1 -7  2  1  o 736.7985 58.25282  1935.727       186.5140  2025.078       449.9690  1917.191       204.9497  697.9105 107.8044 775.6865 44.17889 -77.77600      116.5056 
1 1 1 -7  2  2  o 331.2896 16.76993  332.3428       32.60128  345.9410       51.75839  323.3997       41.97425  336.3109 25.73318 326.2682 21.51107 10.04272       33.53987 
1 1 1 -7  2  3  o 56.78475 7.094241  8.535856       2.053980  7.338298       2.328811  12.73028       4.358348  49.48301 7.869225 64.08649 11.80628 -14.60349      14.18848 
1 1 1 -7  2  4  o 421.7575 35.86954  585.4930       89.76230  508.3500       126.9703  662.5699       126.9159  391.1785 54.27262 452.3365 46.91460 -61.15805      71.73909 
1 1 1 -7  2  5  o 232.9960 16.37106  168.7274       22.26804  129.0733       31.80486  206.8575       31.18773  205.0393 25.93643 260.9527 19.98369 -55.91344      32.74212 
1 1 1 -7  2  6  o 121.9931 13.07096  44.81740       9.536496  44.81740       9.536496  0.000000       0.000000  121.9931 13.07096 ?        ?        ?              ?        
1 1 1 -7  2  7  o 284.3490 32.67981  252.6678       55.57475  252.6678       55.57475  0.000000       0.000000  284.3490 32.67981 ?        ?        ?              ?        
1 1 1 -7  2  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  2  9  o 215.1295 23.95590  141.5116       30.82186  0.000000       0.000000  141.5116       30.82186  ?        ?        215.1295 23.95590 ?              ?        
1 1 1 -7  2  10 o 162.6794 17.82321  80.03795       17.34062  0.000000       0.000000  80.03795       17.34062  ?        ?        162.6794 17.82321 ?              ?        
1 1 1 -7  2  11 o 142.0527 15.42071  60.79621       13.10087  0.000000       0.000000  60.79621       13.10087  ?        ?        142.0527 15.42071 ?              ?        
1 1 1 -7  2  12 o 120.5677 12.98249  43.67162       9.361281  0.000000       0.000000  43.67162       9.361281  ?        ?        120.5677 12.98249 ?              ?        
1 1 1 -7  2  13 o 751.2968 58.80111  2228.722       142.7668  2314.579       152.0593  1589.977       414.7541  870.5770 29.20516 632.0167 113.9181 238.5603       117.6022 
1 1 1 -7  2  14 o 114.2901 5.897367  38.93817       3.985289  47.72248       5.861355  31.38567       5.434875  126.2330 7.763878 102.3471 8.879075 23.88591       11.79473 
1 1 1 -7  2  15 o 453.7402 13.70488  622.1382       37.18945  627.7076       52.69309  616.6107       52.49513  455.7758 19.33108 451.7046 19.43203 4.071259       27.40975 
1 1 1 -7  2  16 o 404.1344 12.46766  493.7861       30.11581  514.3448       42.65044  473.3430       42.53019  412.6104 17.28371 395.6584 17.97342 16.95190       24.93533 
1 1 1 -7  2  17 o 658.2841 19.73092  1339.357       77.67347  1358.322       109.8582  1320.400       109.8355  663.0978 27.70184 653.4702 28.10417 9.627625       39.46183 
1 1 1 -7  2  18 o 319.7384 14.69168  309.2019       28.09395  309.2019       28.09395  0.000000       0.000000  319.7384 14.69168 ?        ?        ?              ?        
1 1 1 -7  2  19 o 258.8724 9.020981  202.4972       13.96526  199.1239       19.71813  205.8924       19.78175  256.6908 12.84426 261.0539 12.67034 -4.363098      18.04196 
1 1 1 -7  2  20 o 408.0823 18.21388  510.8876       44.45254  510.8876       44.45254  0.000000       0.000000  408.0823 18.21388 ?        ?        ?              ?        
1 1 1 -7  2  21 o 112.3583 10.36571  38.14172       6.965476  38.14172       6.965476  0.000000       0.000000  112.3583 10.36571 ?        ?        ?              ?        
1 1 1 -7  2  22 o 188.9296 11.15961  108.3135       12.60943  108.3135       12.60943  0.000000       0.000000  188.9296 11.15961 ?        ?        ?              ?        
1 1 1 -7  2  23 f 76.47328 10.85003  17.78137       4.962346  0.000000       0.000000  17.78137       4.962346  ?        ?        76.47328 10.85003 ?              ?        
1 1 1 -7  2  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  2  25 o 252.5641 9.579923  197.5320       14.46270  203.7467       20.38965  191.2390       20.51763  256.7321 13.27955 248.3961 13.81135 8.336029       19.15985 
1 1 1 -7  2  26 f 181.3511 11.68068  101.2823       12.66878  101.2823       12.66878  0.000000       0.000000  181.3511 11.68068 ?        ?        ?              ?        
1 1 1 -7  2  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  2  28 o 193.7816 12.09654  116.8251       14.01910  116.8251       14.01910  0.000000       0.000000  193.7816 12.09654 ?        ?        ?              ?        
1 1 1 -7  2  29 f 204.6261 9.083443  131.5630       11.11218  126.7517       15.56731  136.5613       15.86697  200.7179 12.96824 208.5342 12.72244 -7.816315      18.16689 
1 1 1 -7  2  30 o 131.3405 12.26121  54.42399       9.631153  54.42399       9.631153  0.000000       0.000000  131.3405 12.26121 ?        ?        ?              ?        
1 1 1 -7  2  31 o 120.2517 12.77944  46.46197       9.190722  46.46197       9.190722  0.000000       0.000000  120.2517 12.77944 ?        ?        ?              ?        
1 1 1 -7  2  32 o 101.3402 13.54145  34.04708       8.207170  34.04708       8.207170  0.000000       0.000000  101.3402 13.54145 ?        ?        ?              ?        
1 1 1 -7  2  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  2  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  3  1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  3  2  o 34.78032 12.15496  3.223361       3.113785  3.223361       3.113785  0.000000       0.000000  34.78032 12.15496 ?        ?        ?              ?        
1 1 1 -7  3  3  o 122.6223 12.64561  45.24916       9.273756  45.24916       9.273756  0.000000       0.000000  122.6223 12.64561 ?        ?        ?              ?        
1 1 1 -7  3  4  o 214.9067 15.11648  139.3993       19.42884  0.000000       0.000000  139.3993       19.42884  ?        ?        214.9067 15.11648 ?              ?        
1 1 1 -7  3  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  3  6  o 416.1869 28.06807  555.6991       57.93221  544.7514       120.9631  558.9575       65.99284  406.0288 49.81379 426.3449 25.88150 -20.31604      56.13614 
1 1 1 -7  3  7  o 582.6898 35.38770  1068.224       123.3207  0.000000       0.000000  1068.224       123.3207  ?        ?        582.6898 35.38770 ?              ?        
1 1 1 -7  3  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  3  9  o 293.6968 33.63326  268.5848       59.07647  268.5848       59.07647  0.000000       0.000000  293.6968 33.63326 ?        ?        ?              ?        
1 1 1 -7  3  10 o 394.6680 45.91250  497.9382       108.3700  0.000000       0.000000  497.9382       108.3700  ?        ?        394.6680 45.91250 ?              ?        
1 1 1 -7  3  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  3  12 o 401.1699 46.38387  507.6367       111.2863  0.000000       0.000000  507.6367       111.2863  ?        ?        401.1699 46.38387 ?              ?        
1 1 1 -7  3  13 o 700.2032 29.12364  1497.005       121.9596  1497.005       121.9596  0.000000       0.000000  700.2032 29.12364 ?        ?        ?              ?        
1 1 1 -7  3  14 o 157.9545 6.501493  74.53222       6.130571  80.90352       8.943714  68.88544       8.419852  164.3048 9.101673 151.6041 9.286399 12.70078       13.00299 
1 1 1 -7  3  15 o 764.1714 32.01579  1801.732       146.3192  1801.732       146.3192  0.000000       0.000000  764.1714 32.01579 ?        ?        ?              ?        
1 1 1 -7  3  16 o 190.1059 7.300898  108.6455       8.290374  103.7730       11.82397  113.3572       11.62723  185.8845 10.63589 194.3272 10.00452 -8.442734      14.60180 
1 1 1 -7  3  17 o 380.3307 25.18197  519.0419       35.86742  541.4984       38.61183  377.7043       96.86753  423.2118 15.25514 337.4495 47.99800 85.76227       50.36395 
1 1 1 -7  3  18 o 132.9807 6.754256  53.17641       5.366454  52.72564       7.744308  53.59282       7.443264  132.4217 9.778613 133.5398 9.319797 -1.118088      13.50851 
1 1 1 -7  3  19 o 50.84353 10.84363  8.086537       3.196673  0.000000       0.000000  8.086537       3.196673  ?        ?        50.84353 10.84363 ?              ?        
1 1 1 -7  3  20 o 328.2260 15.42690  328.6481       30.28293  0.000000       0.000000  328.6481       30.28293  ?        ?        328.2260 15.42690 ?              ?        
1 1 1 -7  3  21 o 141.6152 10.11895  60.60945       8.570210  60.60945       8.570210  0.000000       0.000000  141.6152 10.11895 ?        ?        ?              ?        
1 1 1 -7  3  22 o 315.4329 15.13795  306.1915       28.55751  306.1915       28.55751  0.000000       0.000000  315.4329 15.13795 ?        ?        ?              ?        
1 1 1 -7  3  23 o 118.9452 10.38867  42.99454       7.390147  42.99454       7.390147  0.000000       0.000000  118.9452 10.38867 ?        ?        ?              ?        
1 1 1 -7  3  24 o 187.6094 8.298608  108.0325       9.279885  117.4838       13.08346  98.46391       13.16440  196.0989 11.15581 179.1199 12.28884 16.97902       16.59722 
1 1 1 -7  3  25 o 47.51939 14.52867  7.094079       4.511875  7.094079       4.511875  0.000000       0.000000  47.51939 14.52867 ?        ?        ?              ?        
1 1 1 -7  3  26 o 251.1827 13.57586  196.5713       20.39405  196.5713       20.39405  0.000000       0.000000  251.1827 13.57586 ?        ?        ?              ?        
1 1 1 -7  3  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  3  28 o 182.3753 11.88746  103.4508       12.96586  103.4508       12.96586  0.000000       0.000000  182.3753 11.88746 ?        ?        ?              ?        
1 1 1 -7  3  29 o 261.4035 10.25900  218.0498       16.03163  213.1851       22.27789  223.2746       23.08810  258.4935 14.41047 264.3136 14.60570 -5.820099      20.51800 
1 1 1 -7  3  30 o 116.3104 12.16436  42.76281       8.461632  0.000000       0.000000  42.76281       8.461632  ?        ?        116.3104 12.16436 ?              ?        
1 1 1 -7  3  31 o 207.4918 13.62296  140.3305       16.90514  140.3305       16.90514  0.000000       0.000000  207.4918 13.62296 ?        ?        ?              ?        
1 1 1 -7  3  32 o 108.8878 12.71868  39.09540       8.282615  39.09540       8.282615  0.000000       0.000000  108.8878 12.71868 ?        ?        ?              ?        
1 1 1 -7  3  33 o 76.10440 16.98680  22.05640       7.535641  22.05640       7.535641  0.000000       0.000000  76.10440 16.98680 ?        ?        ?              ?        
1 1 1 -7  3  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  4  1  o 375.1287 14.57364  434.5471       30.99231  407.5789       52.08063  449.3333       38.56377  364.8685 23.86677 385.3889 16.73147 -20.52036      29.14729 
1 1 1 -7  4  2  o 281.7647 13.78810  239.2999       23.23470  0.000000       0.000000  239.2999       23.23470  ?        ?        281.7647 13.78810 ?              ?        
1 1 1 -7  4  3  o 341.4636 13.31293  353.2751       26.03883  355.9500       43.65096  351.7975       32.44328  341.7446 21.35727 341.1826 15.89979 0.5619812      26.62586 
1 1 1 -7  4  4  o 305.3799 19.74285  283.4572       36.05757  283.4572       36.05757  0.000000       0.000000  305.3799 19.74285 ?        ?        ?              ?        
1 1 1 -7  4  5  o 361.4283 14.27594  403.2293       29.18713  377.9458       49.26060  416.9072       36.23178  351.5192 23.43173 371.3373 16.31454 -19.81812      28.55188 
1 1 1 -7  4  6  o 128.1976 7.921661  47.91962       5.872834  55.07524       9.892878  44.02560       7.297904  135.3056 12.22533 121.0897 10.07731 14.21581       15.84332 
1 1 1 -7  4  7  o 376.2792 17.09463  428.1479       38.46948  0.000000       0.000000  428.1479       38.46948  ?        ?        376.2792 17.09463 ?              ?        
1 1 1 -7  4  8  o 167.7005 17.15904  84.97713       17.20972  84.97713       17.20972  0.000000       0.000000  167.7005 17.15904 ?        ?        ?              ?        
1 1 1 -7  4  9  o 325.6118 15.31202  319.4404       29.81803  0.000000       0.000000  319.4404       29.81803  ?        ?        325.6118 15.31202 ?              ?        
1 1 1 -7  4  10 f 373.7142 43.40109  440.1986       97.00330  440.1986       97.00330  0.000000       0.000000  373.7142 43.40109 ?        ?        ?              ?        
1 1 1 -7  4  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  4  12 o 525.1385 31.15312  844.5047       97.84119  0.000000       0.000000  844.5047       97.84119  ?        ?        525.1385 31.15312 ?              ?        
1 1 1 -7  4  13 o 250.5564 12.10275  188.4415       18.13576  188.4415       18.13576  0.000000       0.000000  250.5564 12.10275 ?        ?        ?              ?        
1 1 1 -7  4  14 o 326.6088 10.45348  321.5219       20.31212  364.0501       29.02980  280.7302       28.43091  347.9147 13.95163 305.3029 15.57090 42.61179       20.90696 
1 1 1 -7  4  15 o 475.2856 20.35425  685.6123       57.85702  685.6123       57.85702  0.000000       0.000000  475.2856 20.35425 ?        ?        ?              ?        
1 1 1 -7  4  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  4  17 o 106.5116 9.065886  34.07437       5.775017  0.000000       0.000000  34.07437       5.775017  ?        ?        106.5116 9.065886 ?              ?        
1 1 1 -7  4  18 f 269.3246 13.12540  219.3166       21.14146  219.3166       21.14146  0.000000       0.000000  269.3246 13.12540 ?        ?        ?              ?        
1 1 1 -7  4  19 o 66.66768 8.453981  13.30269       3.115250  14.83870       5.462769  12.56243       3.792344  68.76083 13.76415 64.57453 9.819743 4.186302       16.90796 
1 1 1 -7  4  20 o 324.3856 15.17612  321.5265       29.44209  321.5265       29.44209  0.000000       0.000000  324.3856 15.17612 ?        ?        ?              ?        
1 1 1 -7  4  21 o 252.5077 12.84538  194.3011       19.39849  194.3011       19.39849  0.000000       0.000000  252.5077 12.84538 ?        ?        ?              ?        
1 1 1 -7  4  22 o 83.64613 6.845399  19.70201       3.300529  27.90446       5.630088  15.40708       4.074001  95.96214 9.809999 71.33012 9.549966 24.63202       13.69080 
1 1 1 -7  4  23 o 230.8161 12.62698  163.4154       17.43058  163.4154       17.43058  0.000000       0.000000  230.8161 12.62698 ?        ?        ?              ?        
1 1 1 -7  4  24 o 56.34695 14.51652  10.22887       4.922108  10.22887       4.922108  0.000000       0.000000  56.34695 14.51652 ?        ?        ?              ?        
1 1 1 -7  4  25 o 236.0386 12.93021  172.4910       18.25303  172.4910       18.25303  0.000000       0.000000  236.0386 12.93021 ?        ?        ?              ?        
1 1 1 -7  4  26 o 80.42062 10.47443  21.42319       4.799743  31.35837       6.848210  11.83067       6.729080  100.8630 11.35270 59.97828 17.60600 40.88469       20.94887 
1 1 1 -7  4  27 o 207.3608 12.40550  133.8638       15.38463  133.8638       15.38463  0.000000       0.000000  207.3608 12.40550 ?        ?        ?              ?        
1 1 1 -7  4  28 f 137.8480 11.35435  58.99349       9.360718  58.99349       9.360718  0.000000       0.000000  137.8480 11.35435 ?        ?        ?              ?        
1 1 1 -7  4  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  4  30 o 38.45269 14.84029  3.634748       4.835423  3.634748       4.835423  0.000000       0.000000  38.45269 14.84029 ?        ?        ?              ?        
1 1 1 -7  4  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  4  32 o 35.28553 15.28026  1.151254       5.941273  1.151254       5.941273  0.000000       0.000000  35.28553 15.28026 ?        ?        ?              ?        
1 1 1 -7  4  33 o 37.16725 15.16730  3.652797       5.328213  3.652797       5.328213  0.000000       0.000000  37.16725 15.16730 ?        ?        ?              ?        
1 1 1 -7  4  34 o 64.68523 15.77124  16.62626       6.046147  16.62626       6.046147  0.000000       0.000000  64.68523 15.77124 ?        ?        ?              ?        
1 1 1 -7  5  1  o 206.2785 11.72637  127.9609       14.46651  127.9609       14.46651  0.000000       0.000000  206.2785 11.72637 ?        ?        ?              ?        
1 1 1 -7  5  2  o 202.7171 11.69952  123.5705       14.18419  123.5705       14.18419  0.000000       0.000000  202.7171 11.69952 ?        ?        ?              ?        
1 1 1 -7  5  3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  5  4  o 314.2340 14.81703  297.8062       27.84586  0.000000       0.000000  297.8062       27.84586  ?        ?        314.2340 14.81703 ?              ?        
1 1 1 -7  5  5  o 400.5204 17.86615  485.4437       42.79587  0.000000       0.000000  485.4437       42.79587  ?        ?        400.5204 17.86615 ?              ?        
1 1 1 -7  5  6  o 237.8434 10.22975  170.5945       13.97604  169.7379       23.22256  171.0810       17.50015  237.1296 16.37487 238.5572 12.26600 -1.427628      20.45950 
1 1 1 -7  5  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  5  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  5  9  o 123.6803 13.49607  45.96532       9.982843  45.96532       9.982843  0.000000       0.000000  123.6803 13.49607 ?        ?        ?              ?        
1 1 1 -7  5  10 o 564.5809 23.93848  966.8841       80.82934  0.000000       0.000000  966.8841       80.82934  ?        ?        564.5809 23.93848 ?              ?        
1 1 1 -7  5  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  5  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  5  13 o 142.8597 9.097135  61.17996       7.772498  0.000000       0.000000  61.17996       7.772498  ?        ?        142.8597 9.097135 ?              ?        
1 1 1 -7  5  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  5  15 o 468.7250 20.19148  668.6750       56.60210  668.6750       56.60210  0.000000       0.000000  468.7250 20.19148 ?        ?        ?              ?        
1 1 1 -7  5  16 o 98.93016 9.212363  29.39667       5.450622  29.39667       5.450622  0.000000       0.000000  98.93016 9.212363 ?        ?        ?              ?        
1 1 1 -7  5  17 o 472.7322 20.55059  685.8054       58.10128  685.8054       58.10128  0.000000       0.000000  472.7322 20.55059 ?        ?        ?              ?        
1 1 1 -7  5  18 o 272.4500 13.22832  224.8499       21.55450  224.8499       21.55450  0.000000       0.000000  272.4500 13.22832 ?        ?        ?              ?        
1 1 1 -7  5  19 o 124.9182 10.83809  47.15318       8.097008  47.15318       8.097008  0.000000       0.000000  124.9182 10.83809 ?        ?        ?              ?        
1 1 1 -7  5  20 o 302.6186 14.50323  280.1106       26.24864  280.1106       26.24864  0.000000       0.000000  302.6186 14.50323 ?        ?        ?              ?        
1 1 1 -7  5  21 f 274.6385 13.70415  231.0881       22.50918  231.0881       22.50918  0.000000       0.000000  274.6385 13.70415 ?        ?        ?              ?        
1 1 1 -7  5  22 o 188.3716 11.30141  108.1835       12.73193  108.1835       12.73193  0.000000       0.000000  188.3716 11.30141 ?        ?        ?              ?        
1 1 1 -7  5  23 o 136.1505 10.61351  56.52801       8.642203  56.52801       8.642203  0.000000       0.000000  136.1505 10.61351 ?        ?        ?              ?        
1 1 1 -7  5  24 o 253.1407 13.41313  198.5217       20.30665  198.5217       20.30665  0.000000       0.000000  253.1407 13.41313 ?        ?        ?              ?        
1 1 1 -7  5  25 o 209.2976 12.52606  135.6524       15.67924  135.6524       15.67924  0.000000       0.000000  209.2976 12.52606 ?        ?        ?              ?        
1 1 1 -7  5  26 o 190.4925 11.94348  112.4461       13.60677  112.4461       13.60677  0.000000       0.000000  190.4925 11.94348 ?        ?        ?              ?        
1 1 1 -7  5  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  5  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  5  29 o 115.0308 11.95703  41.68458       8.225907  41.68458       8.225907  0.000000       0.000000  115.0308 11.95703 ?        ?        ?              ?        
1 1 1 -7  5  30 o 68.76511 15.71562  16.25980       6.322034  16.25980       6.322034  0.000000       0.000000  68.76511 15.71562 ?        ?        ?              ?        
1 1 1 -7  5  31 o 63.42911 15.89646  14.31700       6.018308  14.31700       6.018308  0.000000       0.000000  63.42911 15.89646 ?        ?        ?              ?        
1 1 1 -7  5  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  5  33 o 40.66013 15.67364  5.695571       5.388773  5.695571       5.388773  0.000000       0.000000  40.66013 15.67364 ?        ?        ?              ?        
1 1 1 -7  6  1  o 419.3040 13.20146  532.4576       33.08079  511.9226       46.96001  552.6863       46.60857  411.1573 19.09739 427.4508 18.23196 -16.29358      26.40292 
1 1 1 -7  6  2  f 334.2226 15.64832  336.8322       31.27878  336.8322       31.27878  0.000000       0.000000  334.2226 15.64832 ?        ?        ?              ?        
1 1 1 -7  6  3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  6  4  o 108.6548 9.803975  35.41307       6.370852  35.41307       6.370852  0.000000       0.000000  108.6548 9.803975 ?        ?        ?              ?        
1 1 1 -7  6  5  o 368.7462 16.60360  410.0044       36.61644  0.000000       0.000000  410.0044       36.61644  ?        ?        368.7462 16.60360 ?              ?        
1 1 1 -7  6  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  6  7  o 476.8205 14.62004  687.3982       41.68801  697.3382       59.42965  677.7690       58.49302  480.2090 20.69315 473.4319 20.65857 6.777130       29.24009 
1 1 1 -7  6  8  o 504.9050 18.49193  774.2320       53.03519  779.2764       90.47327  771.5911       65.46194  504.8191 29.96665 504.9910 21.67499 -0.1718750     36.98386 
1 1 1 -7  6  9  o 164.3137 10.00586  80.93601       9.832742  0.000000       0.000000  80.93601       9.832742  ?        ?        164.3137 10.00586 ?              ?        
1 1 1 -7  6  10 o 60.31598 7.714460  10.63180       2.523484  12.42929       4.635120  9.874587       3.008416  63.22347 12.69939 57.40848 8.762248 5.814987       15.42892 
1 1 1 -7  6  11 o 409.9775 17.75985  507.0018       43.54573  507.0018       43.54573  0.000000       0.000000  409.9775 17.75985 ?        ?        ?              ?        
1 1 1 -7  6  12 o 119.7280 6.319074  42.72851       4.489849  50.80969       6.606678  35.79321       6.120381  130.2022 8.484348 109.2539 9.366889 20.94835       12.63815 
1 1 1 -7  6  13 o 157.1564 9.734036  74.12054       9.148954  74.12054       9.148954  0.000000       0.000000  157.1564 9.734036 ?        ?        ?              ?        
1 1 1 -7  6  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  6  15 o 227.0123 11.68278  155.2282       15.86140  155.2282       15.86140  0.000000       0.000000  227.0123 11.68278 ?        ?        ?              ?        
1 1 1 -7  6  16 o 116.5559 9.469542  40.85250       6.601000  40.85250       6.601000  0.000000       0.000000  116.5559 9.469542 ?        ?        ?              ?        
1 1 1 -7  6  17 o 429.5245 18.96755  566.3743       48.72428  566.3743       48.72428  0.000000       0.000000  429.5245 18.96755 ?        ?        ?              ?        
1 1 1 -7  6  18 o 189.1037 10.81256  108.0382       12.22855  108.0382       12.22855  0.000000       0.000000  189.1037 10.81256 ?        ?        ?              ?        
1 1 1 -7  6  19 o 172.9304 10.70427  90.51611       11.07069  90.51611       11.07069  0.000000       0.000000  172.9304 10.70427 ?        ?        ?              ?        
1 1 1 -7  6  20 o 202.6360 11.56843  124.8783       14.01965  124.8783       14.01965  0.000000       0.000000  202.6360 11.56843 ?        ?        ?              ?        
1 1 1 -7  6  21 o 81.80322 11.65866  20.41529       5.703812  20.41529       5.703812  0.000000       0.000000  81.80322 11.65866 ?        ?        ?              ?        
1 1 1 -7  6  22 o 125.8815 10.65352  48.30076       8.020499  48.30076       8.020499  0.000000       0.000000  125.8815 10.65352 ?        ?        ?              ?        
1 1 1 -7  6  23 o 184.2357 11.43649  104.0681       12.60123  104.0681       12.60123  0.000000       0.000000  184.2357 11.43649 ?        ?        ?              ?        
1 1 1 -7  6  24 o 123.9779 10.99208  47.17774       8.150247  47.17774       8.150247  0.000000       0.000000  123.9779 10.99208 ?        ?        ?              ?        
1 1 1 -7  6  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  6  26 o 295.7859 15.25616  278.1780       26.98789  278.1780       26.98789  0.000000       0.000000  295.7859 15.25616 ?        ?        ?              ?        
1 1 1 -7  6  27 o 321.0136 16.38683  333.0823       31.46043  333.0823       31.46043  0.000000       0.000000  321.0136 16.38683 ?        ?        ?              ?        
1 1 1 -7  6  28 o 35.79432 14.59007  2.070092       4.923167  2.070092       4.923167  0.000000       0.000000  35.79432 14.59007 ?        ?        ?              ?        
1 1 1 -7  6  29 o 172.9963 12.20206  95.12035       12.62456  95.12035       12.62456  0.000000       0.000000  172.9963 12.20206 ?        ?        ?              ?        
1 1 1 -7  6  30 o 88.37617 13.07588  25.48460       6.911185  25.48460       6.911185  0.000000       0.000000  88.37617 13.07588 ?        ?        ?              ?        
1 1 1 -7  6  31 o 64.07946 17.63833  15.50071       6.973036  15.50071       6.973036  0.000000       0.000000  64.07946 17.63833 ?        ?        ?              ?        
1 1 1 -7  6  32 o 53.73961 16.77732  11.30789       5.981045  11.30789       5.981045  0.000000       0.000000  53.73961 16.77732 ?        ?        ?              ?        
1 1 1 -7  6  33 o 47.49973 16.62942  9.244375       5.829444  9.244375       5.829444  0.000000       0.000000  47.49973 16.62942 ?        ?        ?              ?        
1 1 1 -7  7  1  o 495.3114 15.23355  743.8196       45.05679  699.9834       63.92095  787.1088       63.52078  480.5859 22.23955 510.0369 20.82418 -29.45105      30.46710 
1 1 1 -7  7  2  o 364.4760 16.46604  400.1055       35.89256  0.000000       0.000000  400.1055       35.89256  ?        ?        364.4760 16.46604 ?              ?        
1 1 1 -7  7  3  o 461.0486 14.16935  642.2399       39.06483  656.9006       55.51410  627.8590       54.98178  466.2915 19.90671 455.8057 20.16939 10.48587       28.33869 
1 1 1 -7  7  4  o 111.7668 6.634691  37.46222       4.425566  37.05072       6.452015  37.82785       6.081773  111.1781 9.703533 112.3555 9.050854 -1.177422      13.26938 
1 1 1 -7  7  5  o 626.4711 26.53642  1194.226       99.42366  1194.226       99.42366  0.000000       0.000000  626.4711 26.53642 ?        ?        ?              ?        
1 1 1 -7  7  6  o 191.2839 11.20892  109.7549       12.82297  109.7549       12.82297  0.000000       0.000000  191.2839 11.20892 ?        ?        ?              ?        
1 1 1 -7  7  7  o 338.4909 15.41700  344.6587       31.20995  0.000000       0.000000  344.6587       31.20995  ?        ?        338.4909 15.41700 ?              ?        
1 1 1 -7  7  8  o 338.6909 15.37930  345.1270       31.15204  0.000000       0.000000  345.1270       31.15204  ?        ?        338.6909 15.37930 ?              ?        
1 1 1 -7  7  9  o 182.5402 7.516554  98.99992       8.164906  113.0932       12.21694  87.62374       10.97629  194.1746 10.52019 170.9059 10.73871 23.26866       15.03311 
1 1 1 -7  7  10 o 163.1042 6.156973  83.02767       5.630980  90.74326       7.050492  69.43739       9.357266  174.0757 6.772279 152.1327 10.28443 21.94307       12.31395 
1 1 1 -7  7  11 o 273.7838 9.284343  225.7399       15.16583  245.3793       21.56829  206.5335       21.32916  285.6364 12.62571 261.9312 13.61571 23.70517       18.56869 
1 1 1 -7  7  12 o 315.0849 10.21392  299.4494       19.22665  318.2945       27.42819  281.2435       26.95907  324.8920 14.11600 305.2778 14.76602 19.61417       20.42784 
1 1 1 -7  7  13 o 190.8640 7.284215  109.2050       8.301418  114.6818       12.17042  104.4399       11.35220  195.3157 10.41891 186.4124 10.18260 8.903305       14.56843 
1 1 1 -7  7  14 o 48.76899 12.66968  7.443162       3.728740  7.443162       3.728740  0.000000       0.000000  48.76899 12.66968 ?        ?        ?              ?        
1 1 1 -7  7  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  7  16 o 201.8273 11.16475  122.9753       13.47644  122.9753       13.47644  0.000000       0.000000  201.8273 11.16475 ?        ?        ?              ?        
1 1 1 -7  7  17 f 127.8727 9.812377  49.32461       7.504093  49.32461       7.504093  0.000000       0.000000  127.8727 9.812377 ?        ?        ?              ?        
1 1 1 -7  7  18 o 371.7692 16.96888  426.1896       37.72878  426.1896       37.72878  0.000000       0.000000  371.7692 16.96888 ?        ?        ?              ?        
1 1 1 -7  7  19 f 167.4942 10.55929  85.09068       10.57745  85.09068       10.57745  0.000000       0.000000  167.4942 10.55929 ?        ?        ?              ?        
1 1 1 -7  7  20 o 219.8739 12.10999  147.7172       15.92442  147.7172       15.92442  0.000000       0.000000  219.8739 12.10999 ?        ?        ?              ?        
1 1 1 -7  7  21 o 48.73312 14.97968  7.409417       4.789025  7.409417       4.789025  0.000000       0.000000  48.73312 14.97968 ?        ?        ?              ?        
1 1 1 -7  7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  7  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  7  24 o 173.5709 11.47969  92.94590       11.91663  92.94590       11.91663  0.000000       0.000000  173.5709 11.47969 ?        ?        ?              ?        
1 1 1 -7  7  25 o 243.2259 13.36102  185.3199       19.43549  185.3199       19.43549  0.000000       0.000000  243.2259 13.36102 ?        ?        ?              ?        
1 1 1 -7  7  26 o 134.3316 12.07869  56.26886       9.703855  56.26886       9.703855  0.000000       0.000000  134.3316 12.07869 ?        ?        ?              ?        
1 1 1 -7  7  27 o 143.0886 11.52555  63.93904       9.863087  63.93904       9.863087  0.000000       0.000000  143.0886 11.52555 ?        ?        ?              ?        
1 1 1 -7  7  28 o 80.21329 14.36120  21.29139       6.636446  21.29139       6.636446  0.000000       0.000000  80.21329 14.36120 ?        ?        ?              ?        
1 1 1 -7  7  29 o 133.5924 12.06109  57.20881       9.636393  57.20881       9.636393  0.000000       0.000000  133.5924 12.06109 ?        ?        ?              ?        
1 1 1 -7  7  30 o 25.52414 12.09381  -4.736105      4.932655  -4.736105      4.932655  0.000000       0.000000  25.52414 12.09381 ?        ?        ?              ?        
1 1 1 -7  7  31 o 135.9672 12.59803  62.65519       10.24432  62.65519       10.24432  0.000000       0.000000  135.9672 12.59803 ?        ?        ?              ?        
1 1 1 -7  7  32 o 53.79796 16.68019  11.74727       5.923489  11.74727       5.923489  0.000000       0.000000  53.79796 16.68019 ?        ?        ?              ?        
1 1 1 -7  8  1  o 304.6276 14.40179  278.9393       26.23808  0.000000       0.000000  278.9393       26.23808  ?        ?        304.6276 14.40179 ?              ?        
1 1 1 -7  8  2  o 114.4272 6.991011  39.70145       4.722200  33.02763       6.775096  46.00668       6.585345  104.9405 10.79508 123.9139 8.886117 -18.97345      13.98202 
1 1 1 -7  8  3  o 246.0504 9.003891  182.3452       13.20655  168.3437       18.88969  195.7330       18.47111  236.7327 13.34198 255.3680 12.09428 -18.63535      18.00778 
1 1 1 -7  8  4  o 118.1785 6.801372  41.97092       4.793566  39.96106       6.935083  43.80964       6.633238  115.4496 10.04415 120.9074 9.173319 -5.457809      13.60274 
1 1 1 -7  8  5  o 81.78841 6.815478  19.67104       3.280037  25.44794       4.997393  15.29887       4.347548  92.14877 9.067919 71.42805 10.17722 20.72072       13.63096 
1 1 1 -7  8  6  o 104.4521 6.671302  32.03618       4.104436  41.15739       6.277496  25.22521       5.424567  117.1853 8.957088 91.71894 9.889168 25.46639       13.34260 
1 1 1 -7  8  7  o 524.5276 15.81304  835.1628       49.58644  867.4768       70.62185  803.7408       69.64008  534.6302 22.08713 514.4250 22.63554 20.20526       31.62608 
1 1 1 -7  8  8  o 191.3474 11.36711  109.9667       13.00825  109.9667       13.00825  0.000000       0.000000  191.3474 11.36711 ?        ?        ?              ?        
1 1 1 -7  8  9  o 89.03220 6.286594  23.83763       3.325769  23.18197       4.956469  24.37458       4.485425  87.89902 9.428489 90.16537 8.317973 -2.266350      12.57319 
1 1 1 -7  8  10 o 43.84339 12.76374  5.897733       3.549673  5.897733       3.549673  0.000000       0.000000  43.84339 12.76374 ?        ?        ?              ?        
1 1 1 -7  8  11 o 316.5446 10.38236  303.1791       19.57229  338.6327       27.91667  268.9058       27.44807  334.9323 13.93671 298.1568 15.39291 36.77551       20.76472 
1 1 1 -7  8  12 o 201.5977 7.365052  122.2508       8.877424  118.3210       12.48294  126.2721       12.62745  198.3074 10.52523 204.8881 10.30511 -6.580704      14.73010 
1 1 1 -7  8  13 o 271.4994 13.11384  222.8122       21.29341  222.8122       21.29341  0.000000       0.000000  271.4994 13.11384 ?        ?        ?              ?        
1 1 1 -7  8  14 o 199.3515 11.03250  119.8808       13.15345  119.8808       13.15345  0.000000       0.000000  199.3515 11.03250 ?        ?        ?              ?        
1 1 1 -7  8  15 o 129.1323 9.750762  50.26042       7.530431  50.26042       7.530431  0.000000       0.000000  129.1323 9.750762 ?        ?        ?              ?        
1 1 1 -7  8  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  8  17 f 100.7896 9.898271  30.71886       5.966523  30.71886       5.966523  0.000000       0.000000  100.7896 9.898271 ?        ?        ?              ?        
1 1 1 -7  8  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  8  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  8  20 o 154.6782 10.47306  72.89483       9.688334  72.89483       9.688334  0.000000       0.000000  154.6782 10.47306 ?        ?        ?              ?        
1 1 1 -7  8  21 o 133.4099 10.91027  54.44640       8.705019  54.44640       8.705019  0.000000       0.000000  133.4099 10.91027 ?        ?        ?              ?        
1 1 1 -7  8  22 f 180.2829 11.52525  99.98344       12.42657  99.98344       12.42657  0.000000       0.000000  180.2829 11.52525 ?        ?        ?              ?        
1 1 1 -7  8  23 o 97.33154 11.67488  29.25751       6.795985  29.25751       6.795985  0.000000       0.000000  97.33154 11.67488 ?        ?        ?              ?        
1 1 1 -7  8  24 o 48.97913 15.79194  7.566092       5.262333  7.566092       5.262333  0.000000       0.000000  48.97913 15.79194 ?        ?        ?              ?        
1 1 1 -7  8  25 o 98.08160 11.88925  29.94945       6.974099  29.94945       6.974099  0.000000       0.000000  98.08160 11.88925 ?        ?        ?              ?        
1 1 1 -7  8  26 o 127.6352 12.79366  51.33008       9.765882  51.33008       9.765882  0.000000       0.000000  127.6352 12.79366 ?        ?        ?              ?        
1 1 1 -7  8  27 o 46.04974 16.08873  6.559892       5.455196  6.559892       5.455196  0.000000       0.000000  46.04974 16.08873 ?        ?        ?              ?        
1 1 1 -7  8  28 o 209.8267 13.16869  142.4912       16.52531  142.4912       16.52531  0.000000       0.000000  209.8267 13.16869 ?        ?        ?              ?        
1 1 1 -7  8  29 o 57.46757 16.49587  11.88808       5.966636  11.88808       5.966636  0.000000       0.000000  57.46757 16.49587 ?        ?        ?              ?        
1 1 1 -7  8  30 o 43.23906 16.36030  6.174215       5.801204  6.174215       5.801204  0.000000       0.000000  43.23906 16.36030 ?        ?        ?              ?        
1 1 1 -7  8  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  9  1  o 321.7340 10.84192  312.8973       20.78630  286.4600       29.67949  338.3489       29.12101  308.2276 16.10047 335.2404 14.52458 -27.01282      21.68384 
1 1 1 -7  9  2  o 148.4282 7.411420  66.36835       6.541172  63.42436       9.657647  68.86353       8.891058  145.3426 11.11046 151.5138 9.811942 -6.171204      14.82284 
1 1 1 -7  9  3  o 189.6606 7.778088  107.6325       8.790730  121.3456       12.81393  95.44083       12.08225  201.0567 10.65657 178.2644 11.33279 22.79233       15.55618 
1 1 1 -7  9  4  f 189.6632 7.851337  108.3631       8.874516  103.1224       12.90346  113.0672       12.22494  185.2573 11.64621 194.0692 10.53280 -8.811951      15.70267 
1 1 1 -7  9  5  o 123.9327 6.787777  45.64534       5.002122  53.04635       7.466645  39.61914       6.737545  132.9685 9.389242 114.8969 9.804989 18.07157       13.57555 
1 1 1 -7  9  6  o 570.2217 17.31177  996.1027       59.02478  981.3551       83.91742  1010.542       83.03683  565.8694 24.79646 574.5739 24.16454 -8.704529      34.62354 
1 1 1 -7  9  7  o 215.7451 8.242707  139.4239       10.61286  150.5707       15.61285  129.8493       14.46994  223.7259 11.66863 207.7644 11.64526 15.96150       16.48541 
1 1 1 -7  9  8  o 359.1310 11.35871  390.4467       24.39610  387.2220       34.44533  393.6925       34.55753  357.6320 16.10452 360.6301 16.02266 -2.998108      22.71742 
1 1 1 -7  9  9  o 150.3329 6.008306  68.25237       5.191896  69.37993       6.528941  66.31288       8.562815  152.1139 7.176746 148.5519 9.638116 3.562027       12.01661 
1 1 1 -7  9  10 o 205.7432 8.181986  127.0755       10.06771  127.0755       10.06771  0.000000       0.000000  205.7432 8.181986 ?        ?        ?              ?        
1 1 1 -7  9  11 o 125.9996 6.539907  47.91505       4.885712  46.28201       7.338931  49.21486       6.547483  124.0140 9.894999 127.9853 8.553978 -3.971252      13.07981 
1 1 1 -7  9  12 o 351.7650 11.26037  377.0212       23.59807  420.4511       33.76262  335.5411       32.99601  371.8716 15.18087 331.6585 16.63504 40.21301       22.52074 
1 1 1 -7  9  13 o 183.8993 10.65207  102.0775       11.71549  102.0775       11.71549  0.000000       0.000000  183.8993 10.65207 ?        ?        ?              ?        
1 1 1 -7  9  14 o 25.82225 11.40332  -1.037999      3.453769  -1.037999      3.453769  0.000000       0.000000  25.82225 11.40332 ?        ?        ?              ?        
1 1 1 -7  9  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  9  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  9  17 o 82.69791 8.616137  20.66791       4.261411  20.66791       4.261411  0.000000       0.000000  82.69791 8.616137 ?        ?        ?              ?        
1 1 1 -7  9  18 o 66.56439 12.18373  13.96161       4.671557  13.96161       4.671557  0.000000       0.000000  66.56439 12.18373 ?        ?        ?              ?        
1 1 1 -7  9  19 o 155.5218 10.54232  73.76823       9.805593  73.76823       9.805593  0.000000       0.000000  155.5218 10.54232 ?        ?        ?              ?        
1 1 1 -7  9  20 o 138.9031 10.28806  58.91507       8.546570  58.91507       8.546570  0.000000       0.000000  138.9031 10.28806 ?        ?        ?              ?        
1 1 1 -7  9  21 o 33.63314 12.68449  2.649806       3.480044  2.649806       3.480044  0.000000       0.000000  33.63314 12.68449 ?        ?        ?              ?        
1 1 1 -7  9  22 o 170.4043 11.40747  89.60289       11.62562  89.60289       11.62562  0.000000       0.000000  170.4043 11.40747 ?        ?        ?              ?        
1 1 1 -7  9  23 o 196.1422 12.08338  119.5540       14.17443  119.5540       14.17443  0.000000       0.000000  196.1422 12.08338 ?        ?        ?              ?        
1 1 1 -7  9  24 o 70.66172 15.22511  16.46577       6.244333  16.46577       6.244333  0.000000       0.000000  70.66172 15.22511 ?        ?        ?              ?        
1 1 1 -7  9  25 o 79.99493 14.71232  21.01219       6.779291  21.01219       6.779291  0.000000       0.000000  79.99493 14.71232 ?        ?        ?              ?        
1 1 1 -7  9  26 o 182.1006 12.43723  105.0917       13.54507  105.0917       13.54507  0.000000       0.000000  182.1006 12.43723 ?        ?        ?              ?        
1 1 1 -7  9  27 o 145.5491 12.08035  67.70255       10.51563  67.70255       10.51563  0.000000       0.000000  145.5491 12.08035 ?        ?        ?              ?        
1 1 1 -7  9  28 o 93.93350 13.37522  29.18316       7.513942  29.18316       7.513942  0.000000       0.000000  93.93350 13.37522 ?        ?        ?              ?        
1 1 1 -7  9  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  9  30 o 127.2006 12.75865  56.13470       9.705999  56.13470       9.705999  0.000000       0.000000  127.2006 12.75865 ?        ?        ?              ?        
1 1 1 -7  10 1  o 369.8526 16.76146  414.5344       37.07548  0.000000       0.000000  414.5344       37.07548  ?        ?        369.8526 16.76146 ?              ?        
1 1 1 -7  10 2  o 307.5287 14.50721  285.6886       26.68185  0.000000       0.000000  285.6886       26.68185  ?        ?        307.5287 14.50721 ?              ?        
1 1 1 -7  10 3  o 108.1760 7.756565  35.19559       5.013164  35.34785       7.260807  35.05689       6.930117  108.3858 11.20124 107.9663 10.73263 0.4195709      15.51313 
1 1 1 -7  10 4  o 152.2130 9.864429  69.63002       8.979869  0.000000       0.000000  69.63002       8.979869  ?        ?        152.2130 9.864429 ?              ?        
1 1 1 -7  10 5  o 467.4980 14.43683  668.1325       40.34805  695.1041       57.59069  642.1313       56.54520  476.8742 20.19306 458.1218 20.63804 18.75238       28.87366 
1 1 1 -7  10 6  o 209.1379 8.109443  131.0025       10.09791  149.7620       14.86827  114.9412       13.75751  222.9966 11.14849 195.2792 11.77979 27.71736       16.21889 
1 1 1 -7  10 7  o 158.7829 6.239556  76.86751       5.676598  79.92168       7.156516  71.68546       9.321912  163.2156 7.331516 154.3503 10.09837 8.865311       12.47911 
1 1 1 -7  10 8  o 234.4197 7.495237  168.8275       9.932817  176.3679       12.35310  155.0351       16.70707  242.2769 8.525457 226.5625 12.33008 15.71436       14.99047 
1 1 1 -7  10 9  o 239.7603 8.599049  172.8091       12.33031  172.8091       12.33031  0.000000       0.000000  239.7603 8.599049 ?        ?        ?              ?        
1 1 1 -7  10 10 o 273.5039 9.605014  225.3158       15.71115  225.3158       15.71115  0.000000       0.000000  273.5039 9.605014 ?        ?        ?              ?        
1 1 1 -7  10 11 o 102.6981 5.702958  32.12609       3.448553  34.70843       4.614408  28.85910       5.190191  107.4935 7.177736 97.90273 8.864255 9.590775       11.40592 
1 1 1 -7  10 12 f 330.8109 15.84408  335.3386       31.34680  335.3386       31.34680  0.000000       0.000000  330.8109 15.84408 ?        ?        ?              ?        
1 1 1 -7  10 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  10 14 o 187.8615 10.95746  107.1240       12.31101  107.1240       12.31101  0.000000       0.000000  187.8615 10.95746 ?        ?        ?              ?        
1 1 1 -7  10 15 o 182.0546 10.19991  100.5630       11.10566  100.5630       11.10566  0.000000       0.000000  182.0546 10.19991 ?        ?        ?              ?        
1 1 1 -7  10 16 o 297.8142 14.43913  273.8833       25.71773  273.8833       25.71773  0.000000       0.000000  297.8142 14.43913 ?        ?        ?              ?        
1 1 1 -7  10 17 o 67.22000 9.112146  13.70593       3.663241  13.70593       3.663241  0.000000       0.000000  67.22000 9.112146 ?        ?        ?              ?        
1 1 1 -7  10 18 o 50.84927 6.299629  7.790500       1.915781  7.790500       1.915781  0.000000       0.000000  50.84927 6.299629 ?        ?        ?              ?        
1 1 1 -7  10 19 o 84.60811 10.64517  21.91732       5.386554  21.91732       5.386554  0.000000       0.000000  84.60811 10.64517 ?        ?        ?              ?        
1 1 1 -7  10 20 o 137.3172 10.50039  57.82710       8.623360  57.82710       8.623360  0.000000       0.000000  137.3172 10.50039 ?        ?        ?              ?        
1 1 1 -7  10 21 o 106.8203 10.70139  35.11333       6.836605  35.11333       6.836605  0.000000       0.000000  106.8203 10.70139 ?        ?        ?              ?        
1 1 1 -7  10 22 o 70.62994 12.59709  15.97524       5.125998  15.97524       5.125998  0.000000       0.000000  70.62994 12.59709 ?        ?        ?              ?        
1 1 1 -7  10 23 o 157.3287 10.62540  76.53421       9.997686  76.53421       9.997686  0.000000       0.000000  157.3287 10.62540 ?        ?        ?              ?        
1 1 1 -7  10 24 o 113.6059 12.10863  40.51666       8.227010  40.51666       8.227010  0.000000       0.000000  113.6059 12.10863 ?        ?        ?              ?        
1 1 1 -7  10 25 o 141.0508 12.14728  62.98734       10.24710  62.98734       10.24710  0.000000       0.000000  141.0508 12.14728 ?        ?        ?              ?        
1 1 1 -7  10 26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  10 27 o 98.32258 11.65367  31.27993       6.852711  31.27993       6.852711  0.000000       0.000000  98.32258 11.65367 ?        ?        ?              ?        
1 1 1 -7  10 28 o 50.27581 16.54212  9.357045       5.759857  9.357045       5.759857  0.000000       0.000000  50.27581 16.54212 ?        ?        ?              ?        
1 1 1 -7  10 29 o 93.56427 14.09644  31.30255       7.887982  31.30255       7.887982  0.000000       0.000000  93.56427 14.09644 ?        ?        ?              ?        
1 1 1 -7  11 1  o 157.0866 7.896834  74.59812       7.386944  72.16972       10.85920  76.68967       10.07793  154.6317 11.74230 159.5415 10.56212 -4.909851      15.79367 
1 1 1 -7  11 2  f 113.4580 11.57854  38.84785       7.856611  38.84785       7.856611  0.000000       0.000000  113.4580 11.57854 ?        ?        ?              ?        
1 1 1 -7  11 3  o 190.2764 8.105478  107.9116       9.160619  126.8037       13.79890  93.02448       12.24925  205.0140 11.25420 175.5388 11.66783 29.47528       16.21096 
1 1 1 -7  11 4  o 75.33605 9.775953  17.08918       4.404618  0.000000       0.000000  17.08918       4.404618  ?        ?        75.33605 9.775953 ?              ?        
1 1 1 -7  11 5  o 342.2481 9.358702  348.8798       18.24536  335.7760       22.40919  374.6488       31.42515  333.5033 11.23517 350.9930 14.97037 -17.48965      18.71740 
1 1 1 -7  11 6  o 95.41470 5.956771  27.90948       3.288119  29.78091       4.236218  25.07320       5.215127  99.59393 7.112122 91.23548 9.557731 8.358452       11.91354 
1 1 1 -7  11 7  o 305.3422 9.059693  289.6494       15.50278  304.3946       19.16093  261.7022       26.37899  317.6742 10.08529 293.0102 15.05321 24.66403       18.11939 
1 1 1 -7  11 8  o 56.65886 11.03765  10.03213       3.605697  0.000000       0.000000  10.03213       3.605697  ?        ?        56.65886 11.03765 ?              ?        
1 1 1 -7  11 9  o 359.2013 11.50357  395.3851       24.60693  447.2805       35.59066  347.8609       34.05877  382.1328 15.57311 336.2697 16.93538 45.86307       23.00715 
1 1 1 -7  11 10 o 221.6793 7.325788  153.4731       9.163570  165.2536       11.49266  132.9117       15.18333  234.2173 8.204557 209.1413 12.13894 25.07597       14.65158 
1 1 1 -7  11 11 o 307.5079 9.200467  298.7296       15.82875  321.6867       19.70322  256.9487       26.58081  325.9828 10.10639 289.0331 15.37710 36.94971       18.40093 
1 1 1 -7  11 12 o 216.1824 8.434241  141.0741       10.90467  141.0741       10.90467  0.000000       0.000000  216.1824 8.434241 ?        ?        ?              ?        
1 1 1 -7  11 13 o 21.62474 9.479871  -0.5448936     2.346957  -0.5448936     2.346957  0.000000       0.000000  21.62474 9.479871 ?        ?        ?              ?        
1 1 1 -7  11 14 o 163.9609 7.659679  81.14185       7.510989  81.14185       7.510989  0.000000       0.000000  163.9609 7.659679 ?        ?        ?              ?        
1 1 1 -7  11 15 o 152.2571 10.08081  70.54794       9.179507  70.54794       9.179507  0.000000       0.000000  152.2571 10.08081 ?        ?        ?              ?        
1 1 1 -7  11 16 o 26.23154 11.54849  -0.8525332     3.515760  -0.8525332     3.515760  0.000000       0.000000  26.23154 11.54849 ?        ?        ?              ?        
1 1 1 -7  11 17 o 105.7980 7.248415  33.83589       4.586346  33.83589       4.586346  0.000000       0.000000  105.7980 7.248415 ?        ?        ?              ?        
1 1 1 -7  11 18 o 225.4845 11.80582  156.8337       15.92059  156.8337       15.92059  0.000000       0.000000  225.4845 11.80582 ?        ?        ?              ?        
1 1 1 -7  11 19 o 96.28584 12.91680  28.86339       7.438130  28.86339       7.438130  0.000000       0.000000  96.28584 12.91680 ?        ?        ?              ?        
1 1 1 -7  11 20 o 89.24459 11.01195  24.58650       5.877498  24.58650       5.877498  0.000000       0.000000  89.24459 11.01195 ?        ?        ?              ?        
1 1 1 -7  11 21 o 81.92517 11.33309  20.81151       5.552800  20.81151       5.552800  0.000000       0.000000  81.92517 11.33309 ?        ?        ?              ?        
1 1 1 -7  11 22 o 39.83074 13.97253  4.607855       4.116484  4.607855       4.116484  0.000000       0.000000  39.83074 13.97253 ?        ?        ?              ?        
1 1 1 -7  11 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  11 24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  11 25 f 93.34232 13.46967  28.47458       7.519379  28.47458       7.519379  0.000000       0.000000  93.34232 13.46967 ?        ?        ?              ?        
1 1 1 -7  11 26 o 60.31013 16.96531  13.33593       6.376204  13.33593       6.376204  0.000000       0.000000  60.31013 16.96531 ?        ?        ?              ?        
1 1 1 -7  11 27 o 46.04554 16.74637  7.561542       5.969024  7.561542       5.969024  0.000000       0.000000  46.04554 16.74637 ?        ?        ?              ?        
1 1 1 -7  11 28 o 96.05081 13.41180  32.63299       7.704321  32.63299       7.704321  0.000000       0.000000  96.05081 13.41180 ?        ?        ?              ?        
1 1 1 -7  12 1  o 251.7985 9.388079  193.2716       14.09714  186.0660       20.48168  199.7579       19.43242  247.1389 13.85728 256.4581 12.66964 -9.319183      18.77616 
1 1 1 -7  12 2  o 176.6613 8.210267  95.99183       8.538299  82.82658       12.63510  107.0564       11.58330  165.0949 12.79672 188.2276 10.28970 -23.13271      16.42053 
1 1 1 -7  12 3  o 251.0439 9.153595  190.6878       13.65257  223.5787       20.03003  162.1480       18.65817  271.3522 12.34247 230.7357 13.52097 40.61646       18.30719 
1 1 1 -7  12 4  o 161.6170 11.46700  79.18059       11.08366  79.18059       11.08366  0.000000       0.000000  161.6170 11.46700 ?        ?        ?              ?        
1 1 1 -7  12 5  o 188.8026 11.89108  108.2355       13.42689  108.2355       13.42689  0.000000       0.000000  188.8026 11.89108 ?        ?        ?              ?        
1 1 1 -7  12 6  o 334.0967 15.50989  342.9871       30.99040  0.000000       0.000000  342.9871       30.99040  ?        ?        334.0967 15.50989 ?              ?        
1 1 1 -7  12 7  o 107.2432 10.09116  34.81715       6.472277  34.81715       6.472277  0.000000       0.000000  107.2432 10.09116 ?        ?        ?              ?        
1 1 1 -7  12 8  o 201.7742 6.779270  123.9264       7.775050  125.6264       9.643816  120.7694       13.14210  204.1439 7.898893 199.4045 11.02005 4.739410       13.55854 
1 1 1 -7  12 9  o 23.17191 6.978430  0.8862028E-01  1.669698  -3.436913      3.457986  1.160490       1.906697  22.17510 10.38780 24.16872 9.321350 -1.993624      13.95686 
1 1 1 -7  12 10 o 144.7465 5.890014  63.48148       4.918118  64.01837       6.203394  62.57296       8.069533  145.7717 7.115572 143.7213 9.388167 2.050354       11.78003 
1 1 1 -7  12 11 o 122.8502 9.911732  45.83264       7.282350  45.83264       7.282350  0.000000       0.000000  122.8502 9.911732 ?        ?        ?              ?        
1 1 1 -7  12 12 o 91.15631 7.464362  25.08288       4.069356  25.08288       4.069356  0.000000       0.000000  91.15631 7.464362 ?        ?        ?              ?        
1 1 1 -7  12 13 o 139.9871 10.81494  59.84880       9.054378  59.84880       9.054378  0.000000       0.000000  139.9871 10.81494 ?        ?        ?              ?        
1 1 1 -7  12 14 o 80.29555 11.01604  19.73913       5.290093  19.73913       5.290093  0.000000       0.000000  80.29555 11.01604 ?        ?        ?              ?        
1 1 1 -7  12 15 f 103.2459 7.054070  32.21179       4.355711  32.21179       4.355711  0.000000       0.000000  103.2459 7.054070 ?        ?        ?              ?        
1 1 1 -7  12 16 o 58.00040 9.164240  10.25268       3.178877  10.25268       3.178877  0.000000       0.000000  58.00040 9.164240 ?        ?        ?              ?        
1 1 1 -7  12 17 o 133.6264 10.61727  54.87930       8.484995  54.87930       8.484995  0.000000       0.000000  133.6264 10.61727 ?        ?        ?              ?        
1 1 1 -7  12 18 o 78.88570 11.28789  19.23617       5.325462  19.23617       5.325462  0.000000       0.000000  78.88570 11.28789 ?        ?        ?              ?        
1 1 1 -7  12 19 o 99.38471 10.66404  30.48850       6.338516  30.48850       6.338516  0.000000       0.000000  99.38471 10.66404 ?        ?        ?              ?        
1 1 1 -7  12 20 o 59.96373 13.86041  11.79539       4.871084  11.79539       4.871084  0.000000       0.000000  59.96373 13.86041 ?        ?        ?              ?        
1 1 1 -7  12 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  12 22 o 119.1947 12.04681  44.90913       8.587669  44.90913       8.587669  0.000000       0.000000  119.1947 12.04681 ?        ?        ?              ?        
1 1 1 -7  12 23 o 113.0141 12.52870  40.97998       8.468086  40.97998       8.468086  0.000000       0.000000  113.0141 12.52870 ?        ?        ?              ?        
1 1 1 -7  12 24 o 43.53937 16.02375  5.861103       5.488232  5.861103       5.488232  0.000000       0.000000  43.53937 16.02375 ?        ?        ?              ?        
1 1 1 -7  12 25 o 139.9330 12.28710  64.77441       10.28290  64.77441       10.28290  0.000000       0.000000  139.9330 12.28710 ?        ?        ?              ?        
1 1 1 -7  12 26 o 28.90660 13.27039  -1.907974      5.227156  -1.907974      5.227156  0.000000       0.000000  28.90660 13.27039 ?        ?        ?              ?        
1 1 1 -7  12 27 o 32.29068 14.33754  0.6595791      5.532620  0.6595791      5.532620  0.000000       0.000000  32.29068 14.33754 ?        ?        ?              ?        
1 1 1 -7  13 1  o 118.3858 8.011095  43.50316       5.497504  38.71691       8.635100  46.76534       7.128912  112.5073 12.83335 124.2643 9.592476 -11.75691      16.02219 
1 1 1 -7  13 2  o 37.41939 9.830931  2.334728       2.679515  6.158749       5.296460  1.019338       3.106366  46.30014 15.87096 28.53864 11.60610 17.76150       19.66186 
1 1 1 -7  13 3  o 135.5986 6.058913  54.42895       4.768030  51.15884       5.977599  60.14872       7.905595  130.2526 7.673510 140.9445 9.378644 -10.69193      12.11783 
1 1 1 -7  13 4  o 143.4837 6.395217  64.16696       5.210783  69.18530       6.582589  55.74457       8.527749  151.5242 7.263876 135.4431 10.52765 16.08112       12.79043 
1 1 1 -7  13 5  f 75.14868 6.851161  17.64695       2.922495  19.04931       3.692392  15.29508       4.781719  79.45444 7.770399 70.84293 11.28603 8.611511       13.70232 
1 1 1 -7  13 6  o 75.16249 7.051341  17.91281       2.975655  21.93303       4.072183  13.30665       4.358851  85.22014 7.989852 65.10484 11.62101 20.11530       14.10268 
1 1 1 -7  13 7  o 142.9810 7.205311  61.64682       6.161369  61.64682       6.161369  0.000000       0.000000  142.9810 7.205311 ?        ?        ?              ?        
1 1 1 -7  13 8  o 31.51991 10.42511  2.890045       2.286560  2.890045       2.286560  0.000000       0.000000  31.51991 10.42511 ?        ?        ?              ?        
1 1 1 -7  13 9  o 97.33311 6.391362  28.83034       3.704211  27.59145       5.425816  29.91182       5.069417  95.29230 9.520526 99.37393 8.529807 -4.081627      12.78272 
1 1 1 -7  13 10 o 213.8387 8.188879  138.4567       10.47266  138.4567       10.47266  0.000000       0.000000  213.8387 8.188879 ?        ?        ?              ?        
1 1 1 -7  13 11 o 36.65443 12.57438  3.833192       3.324944  3.833192       3.324944  0.000000       0.000000  36.65443 12.57438 ?        ?        ?              ?        
1 1 1 -7  13 12 o 24.87662 10.28939  0.5687351      2.494790  0.5687351      2.494790  0.000000       0.000000  24.87662 10.28939 ?        ?        ?              ?        
1 1 1 -7  13 13 o 114.9745 6.939143  39.95589       4.771486  39.95589       4.771486  0.000000       0.000000  114.9745 6.939143 ?        ?        ?              ?        
1 1 1 -7  13 14 o 159.0355 7.361201  76.60893       7.001467  76.60893       7.001467  0.000000       0.000000  159.0355 7.361201 ?        ?        ?              ?        
1 1 1 -7  13 15 f 27.87824 11.95500  0.000000       3.568305  0.000000       3.568305  0.000000       0.000000  27.87824 11.95500 ?        ?        ?              ?        
1 1 1 -7  13 16 o 67.15060 8.163531  13.72659       3.278493  13.72659       3.278493  0.000000       0.000000  67.15060 8.163531 ?        ?        ?              ?        
1 1 1 -7  13 17 o 81.16364 11.74553  20.47776       5.701386  20.47776       5.701386  0.000000       0.000000  81.16364 11.74553 ?        ?        ?              ?        
1 1 1 -7  13 18 o 49.69312 10.87883  7.929670       3.143479  7.929670       3.143479  0.000000       0.000000  49.69312 10.87883 ?        ?        ?              ?        
1 1 1 -7  13 19 o 50.61035 15.34843  8.414421       5.049961  8.414421       5.049961  0.000000       0.000000  50.61035 15.34843 ?        ?        ?              ?        
1 1 1 -7  13 20 o 198.1179 8.760122  120.8434       10.37959  120.8434       10.37959  0.000000       0.000000  198.1179 8.760122 ?        ?        ?              ?        
1 1 1 -7  13 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  13 22 o 68.85052 10.93083  15.07524       4.500974  15.07524       4.500974  0.000000       0.000000  68.85052 10.93083 ?        ?        ?              ?        
1 1 1 -7  13 23 o 36.13876 15.01341  2.370778       5.345052  2.370778       5.345052  0.000000       0.000000  36.13876 15.01341 ?        ?        ?              ?        
1 1 1 -7  13 24 o 59.83947 16.68758  13.59107       6.197129  13.59107       6.197129  0.000000       0.000000  59.83947 16.68758 ?        ?        ?              ?        
1 1 1 -7  13 25 f 58.33968 16.70989  13.49265       6.128472  13.49265       6.128472  0.000000       0.000000  58.33968 16.70989 ?        ?        ?              ?        
1 1 1 -7  13 26 o 34.16028 14.45804  2.668278       5.100175  2.668278       5.100175  0.000000       0.000000  34.16028 14.45804 ?        ?        ?              ?        
1 1 1 -7  14 1  o 149.5618 6.469747  69.09504       5.499967  72.04900       6.879792  63.86398       9.155190  154.4469 7.448176 144.6768 10.58089 9.770020       12.93949 
1 1 1 -7  14 2  o 102.6965 6.873788  34.37804       3.910093  41.22190       5.039680  24.02797       6.197608  116.8557 7.211185 88.53724 11.70447 28.31850       13.74758 
1 1 1 -7  14 3  o 184.8592 7.092034  107.1785       7.404309  114.8225       9.283410  93.81425       12.27492  194.8120 7.967929 174.9063 11.73456 19.90573       14.18407 
1 1 1 -7  14 4  o 298.5869 8.701772  268.7646       14.86785  256.1243       18.33369  293.0466       25.41056  289.6165 10.58474 307.5572 13.81472 -17.94070      17.40354 
1 1 1 -7  14 5  o 192.4286 6.859186  112.3622       7.595457  111.3521       9.509944  114.1417       12.62231  191.7001 8.294863 193.1570 10.92653 -1.456848      13.71837 
1 1 1 -7  14 6  o 103.1791 6.375304  33.06329       3.826346  36.33606       5.032197  28.57761       5.891339  109.5921 7.677718 96.76617 10.17991 12.82590       12.75061 
1 1 1 -7  14 7  o 54.62236 7.729946  9.392356       2.391380  9.208819       3.069258  9.675901       3.814910  54.16406 9.837259 55.08066 11.92630 -0.9165993     15.45989 
1 1 1 -7  14 8  o 109.3877 6.103001  36.65631       3.912598  38.04973       5.110643  34.68308       6.081671  112.1090 7.622347 106.6663 9.533431 5.442688       12.20600 
1 1 1 -7  14 9  o 102.6776 7.832891  31.95677       4.809989  31.95677       4.809989  0.000000       0.000000  102.6776 7.832891 ?        ?        ?              ?        
1 1 1 -7  14 10 o 92.96410 7.725035  26.20229       4.294989  26.20229       4.294989  0.000000       0.000000  92.96410 7.725035 ?        ?        ?              ?        
1 1 1 -7  14 11 f 109.7229 10.36410  36.94480       6.801038  36.94480       6.801038  0.000000       0.000000  109.7229 10.36410 ?        ?        ?              ?        
1 1 1 -7  14 12 o 109.6320 10.29967  36.91777       6.753161  36.91777       6.753161  0.000000       0.000000  109.6320 10.29967 ?        ?        ?              ?        
1 1 1 -7  14 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  14 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  14 15 o 96.41058 8.043243  28.33274       4.637695  28.33274       4.637695  0.000000       0.000000  96.41058 8.043243 ?        ?        ?              ?        
1 1 1 -7  14 16 o 110.5504 11.89476  38.21117       7.864341  38.21117       7.864341  0.000000       0.000000  110.5504 11.89476 ?        ?        ?              ?        
1 1 1 -7  14 17 o 86.39409 13.30573  23.71728       6.874941  23.71728       6.874941  0.000000       0.000000  86.39409 13.30573 ?        ?        ?              ?        
1 1 1 -7  14 18 o 56.51669 16.39752  10.87666       5.867413  10.87666       5.867413  0.000000       0.000000  56.51669 16.39752 ?        ?        ?              ?        
1 1 1 -7  14 19 o 31.51688 14.03922  -1.110270      5.347938  -1.110270      5.347938  0.000000       0.000000  31.51688 14.03922 ?        ?        ?              ?        
1 1 1 -7  14 20 o 55.23046 17.25159  10.80442       6.323059  10.80442       6.323059  0.000000       0.000000  55.23046 17.25159 ?        ?        ?              ?        
1 1 1 -7  14 21 o 39.66071 11.54309  5.238152       2.903533  5.238152       2.903533  0.000000       0.000000  39.66071 11.54309 ?        ?        ?              ?        
1 1 1 -7  14 22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  14 23 o 38.47168 12.05778  5.118358       3.085958  5.118358       3.085958  0.000000       0.000000  38.47168 12.05778 ?        ?        ?              ?        
1 1 1 -7  14 24 o 35.25725 14.58730  3.255367       5.016372  3.255367       5.016372  0.000000       0.000000  35.25725 14.58730 ?        ?        ?              ?        
1 1 1 -7  15 1  o 61.60874 8.630755  12.10959       3.067326  11.56466       4.301310  12.67344       4.375345  60.12032 12.37529 63.09717 12.03378 -2.976856      17.26151 
1 1 1 -7  15 2  o 58.01588 8.894099  10.95265       2.992865  9.254943       4.426732  12.38202       4.061868  53.47584 13.76119 62.55592 11.27163 -9.080086      17.78820 
1 1 1 -7  15 3  o 89.72594 9.343802  27.27567       4.451529  19.43786       7.256431  32.00517       5.636801  77.00607 16.26607 102.4458 9.200093 -25.43973      18.68760 
1 1 1 -7  15 4  o 32.78743 8.539970  2.706077       2.202265  2.836444       2.989271  2.551326       3.256849  32.84375 11.86527 32.73111 12.28576 0.1126366      17.07994 
1 1 1 -7  15 5  o 274.8260 8.450177  232.4431       13.26976  229.5224       16.46610  237.8539       22.41232  273.7151 10.05879 275.9368 13.58097 -2.221741      16.90035 
1 1 1 -7  15 6  o 119.7729 6.220135  44.25100       4.367707  46.89744       5.750381  40.64230       6.714920  124.3132 7.734518 115.2326 9.743591 9.080536       12.44027 
1 1 1 -7  15 7  o 64.14043 8.255752  13.80069       2.957238  9.085334       4.518604  17.33352       3.911184  52.86434 14.05114 75.41651 8.671526 -22.55217      16.51150 
1 1 1 -7  15 8  o 94.94834 9.865777  27.64625       5.602282  27.64625       5.602282  0.000000       0.000000  94.94834 9.865777 ?        ?        ?              ?        
1 1 1 -7  15 9  o 32.94630 11.73210  2.955558       2.911714  2.955558       2.911714  0.000000       0.000000  32.94630 11.73210 ?        ?        ?              ?        
1 1 1 -7  15 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  15 11 o 58.61150 14.34093  11.28993       4.985840  11.28993       4.985840  0.000000       0.000000  58.61150 14.34093 ?        ?        ?              ?        
1 1 1 -7  15 12 o 66.13905 10.08612  13.48804       3.989591  13.48804       3.989591  0.000000       0.000000  66.13905 10.08612 ?        ?        ?              ?        
1 1 1 -7  15 13 o 186.4715 11.94469  108.8084       13.32091  108.8084       13.32091  0.000000       0.000000  186.4715 11.94469 ?        ?        ?              ?        
1 1 1 -7  15 14 o 81.46535 12.89669  21.00643       6.283441  21.00643       6.283441  0.000000       0.000000  81.46535 12.89669 ?        ?        ?              ?        
1 1 1 -7  15 15 o 116.3637 8.314073  41.57146       5.785987  41.57146       5.785987  0.000000       0.000000  116.3637 8.314073 ?        ?        ?              ?        
1 1 1 -7  15 16 o 147.1746 8.217811  66.66039       7.233278  66.66039       7.233278  0.000000       0.000000  147.1746 8.217811 ?        ?        ?              ?        
1 1 1 -7  15 17 o 156.9970 12.10298  79.00460       11.36397  79.00460       11.36397  0.000000       0.000000  156.9970 12.10298 ?        ?        ?              ?        
1 1 1 -7  15 18 o 98.89190 13.18440  32.13158       7.797713  32.13158       7.797713  0.000000       0.000000  98.89190 13.18440 ?        ?        ?              ?        
1 1 1 -7  15 19 o 41.21436 15.30458  5.274938       5.027444  5.274938       5.027444  0.000000       0.000000  41.21436 15.30458 ?        ?        ?              ?        
1 1 1 -7  15 20 f 61.66897 16.72142  14.42058       6.322415  14.42058       6.322415  0.000000       0.000000  61.66897 16.72142 ?        ?        ?              ?        
1 1 1 -7  15 21 o 41.70910 12.88491  6.170703       3.538239  6.170703       3.538239  0.000000       0.000000  41.70910 12.88491 ?        ?        ?              ?        
1 1 1 -7  15 22 o 47.96437 10.01723  7.855087       2.780795  7.855087       2.780795  0.000000       0.000000  47.96437 10.01723 ?        ?        ?              ?        
1 1 1 -7  16 1  o 130.1261 6.346076  51.50433       4.806804  50.58934       6.109794  52.99062       7.786973  128.9353 7.923342 131.3169 9.915210 -2.381561      12.69215 
1 1 1 -7  16 2  o 130.2026 7.842017  51.57440       6.106520  51.57440       6.106520  0.000000       0.000000  130.2026 7.842017 ?        ?        ?              ?        
1 1 1 -7  16 3  o 175.2975 8.139265  93.62192       8.533106  93.62192       8.533106  0.000000       0.000000  175.2975 8.139265 ?        ?        ?              ?        
1 1 1 -7  16 4  o 99.26295 9.504867  30.23060       5.642603  0.000000       0.000000  30.23060       5.642603  ?        ?        99.26295 9.504867 ?              ?        
1 1 1 -7  16 5  o 116.6739 7.141030  41.82793       4.963078  42.96361       7.393558  40.89647       6.695890  117.9827 10.47826 115.3652 9.704813 2.617432       14.28206 
1 1 1 -7  16 6  o 79.60419 16.95674  21.21091       7.825595  21.21091       7.825595  0.000000       0.000000  79.60419 16.95674 ?        ?        ?              ?        
1 1 1 -7  16 7  o 75.89909 16.50854  19.26674       7.280293  19.26674       7.280293  0.000000       0.000000  75.89909 16.50854 ?        ?        ?              ?        
1 1 1 -7  16 8  o 74.24728 9.642159  16.97495       4.281551  16.97495       4.281551  0.000000       0.000000  74.24728 9.642159 ?        ?        ?              ?        
1 1 1 -7  16 9  o 120.8776 8.470741  44.74189       6.123697  44.74189       6.123697  0.000000       0.000000  120.8776 8.470741 ?        ?        ?              ?        
1 1 1 -7  16 10 o 57.81173 16.58181  11.29169       6.031079  11.29169       6.031079  0.000000       0.000000  57.81173 16.58181 ?        ?        ?              ?        
1 1 1 -7  16 11 o 54.90533 11.82997  9.813526       3.769979  9.813526       3.769979  0.000000       0.000000  54.90533 11.82997 ?        ?        ?              ?        
1 1 1 -7  16 12 o 74.10879 9.525129  17.03333       4.221695  17.03333       4.221695  0.000000       0.000000  74.10879 9.525129 ?        ?        ?              ?        
1 1 1 -7  16 13 o 64.56731 11.72708  13.57058       4.361647  13.57058       4.361647  0.000000       0.000000  64.56731 11.72708 ?        ?        ?              ?        
1 1 1 -7  16 14 o 43.24672 15.96741  5.581203       5.456815  5.581203       5.456815  0.000000       0.000000  43.24672 15.96741 ?        ?        ?              ?        
1 1 1 -7  16 15 o 149.8385 12.12482  72.70066       10.86538  72.70066       10.86538  0.000000       0.000000  149.8385 12.12482 ?        ?        ?              ?        
1 1 1 -7  16 16 o 39.12111 15.40570  4.040507       5.295837  4.040507       5.295837  0.000000       0.000000  39.12111 15.40570 ?        ?        ?              ?        
1 1 1 -7  16 17 o 102.3210 8.706439  33.09281       5.327848  33.09281       5.327848  0.000000       0.000000  102.3210 8.706439 ?        ?        ?              ?        
1 1 1 -7  16 18 o 52.96004 10.92889  9.518553       3.346734  9.518553       3.346734  0.000000       0.000000  52.96004 10.92889 ?        ?        ?              ?        
1 1 1 -7  16 19 o 48.43990 12.41515  8.389475       3.613270  8.389475       3.613270  0.000000       0.000000  48.43990 12.41515 ?        ?        ?              ?        
1 1 1 -7  16 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -7  17 1  o 61.50578 7.914939  11.66841       2.818258  10.08588       3.630829  14.06698       4.469991  55.91555 11.24712 67.09602 11.13945 -11.18046      15.82988 
1 1 1 -7  17 2  f 79.31522 10.03344  21.64702       4.257266  17.23223       7.327106  23.89703       5.230812  70.81143 17.42096 87.81900 9.959425 -17.00757      20.06689 
1 1 1 -7  17 3  o 60.15366 10.66614  11.17023       3.583787  15.17041       6.614860  9.508247       4.263766  66.66611 16.64251 53.64122 13.34516 13.02490       21.33229 
1 1 1 -7  17 4  o 35.00035 9.011409  3.180878       2.480305  4.513969       3.618721  1.999719       3.406273  38.60778 13.11917 31.39293 12.35756 7.214846       18.02282 
1 1 1 -7  17 5  o 65.42904 16.93656  14.73649       6.678955  14.73649       6.678955  0.000000       0.000000  65.42904 16.93656 ?        ?        ?              ?        
1 1 1 -7  17 6  o 83.62989 8.968523  21.59538       4.485684  21.59538       4.485684  0.000000       0.000000  83.62989 8.968523 ?        ?        ?              ?        
1 1 1 -7  17 7  o 60.22273 16.13899  12.46395       5.930649  12.46395       5.930649  0.000000       0.000000  60.22273 16.13899 ?        ?        ?              ?        
1 1 1 -7  17 8  o 64.39090 12.16308  13.57300       4.512305  13.57300       4.512305  0.000000       0.000000  64.39090 12.16308 ?        ?        ?              ?        
1 1 1 -7  17 9  o 94.63913 13.17501  29.00830       7.457064  29.00830       7.457064  0.000000       0.000000  94.63913 13.17501 ?        ?        ?              ?        
1 1 1 -7  17 10 o 38.72255 15.56562  3.301991       5.516376  3.301991       5.516376  0.000000       0.000000  38.72255 15.56562 ?        ?        ?              ?        
1 1 1 -7  17 11 o 89.57346 13.28768  26.38039       7.118277  26.38039       7.118277  0.000000       0.000000  89.57346 13.28768 ?        ?        ?              ?        
1 1 1 -7  17 12 o 84.00619 9.224689  22.22118       4.634569  22.22118       4.634569  0.000000       0.000000  84.00619 9.224689 ?        ?        ?              ?        
1 1 1 -7  17 13 o 65.35163 16.53151  15.70690       6.465917  15.70690       6.465917  0.000000       0.000000  65.35163 16.53151 ?        ?        ?              ?        
1 1 1 -7  17 14 o 53.16165 12.73898  9.847037       3.997236  9.847037       3.997236  0.000000       0.000000  53.16165 12.73898 ?        ?        ?              ?        
1 1 1 -7  17 15 o 49.77445 12.74013  8.774553       3.808482  8.774553       3.808482  0.000000       0.000000  49.77445 12.74013 ?        ?        ?              ?        
1 1 1 -7  17 16 o 29.70003 12.17525  1.836349       3.452969  1.836349       3.452969  0.000000       0.000000  29.70003 12.17525 ?        ?        ?              ?        
1 1 1 -7  17 17 o 29.64681 12.86824  0.9521307      4.233208  0.9521307      4.233208  0.000000       0.000000  29.64681 12.86824 ?        ?        ?              ?        
1 1 1 -7  18 1  o 88.80156 7.223560  24.89248       3.782452  19.84734       5.207235  30.52789       5.503438  78.88282 11.03769 98.72030 9.321403 -19.83748      14.44712 
1 1 1 -7  18 2  o 41.16216 9.460975  5.398130       2.704617  7.024983       3.969068  3.987893       3.695391  45.62117 13.55604 36.70315 13.20129 8.918022       18.92195 
1 1 1 -7  18 3  o 31.10435 12.85270  1.453992       3.887144  1.453992       3.887144  0.000000       0.000000  31.10435 12.85270 ?        ?        ?              ?        
1 1 1 -7  18 4  o 55.06591 15.18554  10.63495       5.162926  10.63495       5.162926  0.000000       0.000000  55.06591 15.18554 ?        ?        ?              ?        
1 1 1 -7  18 5  o 88.08392 9.538639  24.47316       5.024922  24.47316       5.024922  0.000000       0.000000  88.08392 9.538639 ?        ?        ?              ?        
1 1 1 -7  18 6  o 54.88414 12.79656  10.26929       4.122989  10.26929       4.122989  0.000000       0.000000  54.88414 12.79656 ?        ?        ?              ?        
1 1 1 -7  18 7  o 51.48054 13.56593  9.213690       4.235454  9.213690       4.235454  0.000000       0.000000  51.48054 13.56593 ?        ?        ?              ?        
1 1 1 -7  18 8  o 23.97089 10.98577  -1.835419      3.561413  -1.835419      3.561413  0.000000       0.000000  23.97089 10.98577 ?        ?        ?              ?        
1 1 1 -7  18 9  o 73.25105 14.61406  19.08802       6.177806  19.08802       6.177806  0.000000       0.000000  73.25105 14.61406 ?        ?        ?              ?        
1 1 1 -7  18 10 o 110.3215 12.54057  41.19873       8.274160  41.19873       8.274160  0.000000       0.000000  110.3215 12.54057 ?        ?        ?              ?        
1 1 1 -7  18 11 o 40.12280 12.93657  5.619496       3.531386  5.619496       3.531386  0.000000       0.000000  40.12280 12.93657 ?        ?        ?              ?        
1 1 1 -7  18 12 o 62.48875 11.96722  13.62397       4.309547  13.62397       4.309547  0.000000       0.000000  62.48875 11.96722 ?        ?        ?              ?        
1 1 1 -7  18 13 o 31.06456 13.74476  0.5738599      5.041348  0.5738599      5.041348  0.000000       0.000000  31.06456 13.74476 ?        ?        ?              ?        
1 1 1 -7  19 1  o 97.20776 12.71974  32.43093       7.394782  32.43093       7.394782  0.000000       0.000000  97.20776 12.71974 ?        ?        ?              ?        
1 1 1 -7  19 2  o 29.58437 12.42959  1.356804       3.725047  1.356804       3.725047  0.000000       0.000000  29.58437 12.42959 ?        ?        ?              ?        
1 1 1 -7  19 3  o 38.51268 13.58502  5.041444       3.895211  5.041444       3.895211  0.000000       0.000000  38.51268 13.58502 ?        ?        ?              ?        
1 1 1 -7  19 4  o 66.10440 11.96068  15.14404       4.554528  15.14404       4.554528  0.000000       0.000000  66.10440 11.96068 ?        ?        ?              ?        
1 1 1 -7  19 5  o 28.87504 12.16708  1.270668       3.586283  1.270668       3.586283  0.000000       0.000000  28.87504 12.16708 ?        ?        ?              ?        
1 1 1 -7  19 6  o 37.42826 13.78015  4.703606       4.059508  4.703606       4.059508  0.000000       0.000000  37.42826 13.78015 ?        ?        ?              ?        
1 1 1 -7  19 7  o 44.99652 13.42478  7.482418       3.886729  7.482418       3.886729  0.000000       0.000000  44.99652 13.42478 ?        ?        ?              ?        
1 1 1 -7  19 8  o 68.77414 15.28138  18.26412       6.122200  18.26412       6.122200  0.000000       0.000000  68.77414 15.28138 ?        ?        ?              ?        
1 1 1 -6  0  1  o 594.8570 52.05609  1173.547       176.2574  1069.444       249.4260  1277.381       249.1055  563.9565 78.25562 625.7575 68.66879 -0.000000      0.000000 
1 1 1 -6  0  2  o 539.7119 54.92313  988.9932       161.6246  1159.128       228.6564  819.1102       228.4872  596.4696 66.18179 482.9542 87.67081 -0.000000      0.000000 
1 1 1 -6  0  3  o 168.7513 14.25065  89.29562       13.78137  95.97726       19.50622  82.63641       19.47343  175.6927 19.14033 161.8099 21.11805 -0.000000      0.000000 
1 1 1 -6  0  4  o 106.9969 9.143559  36.08440       5.477278  29.32837       7.712336  42.95983       7.780192  95.81527 14.42376 118.1785 11.24161 -0.000000      0.000000 
1 1 1 -6  0  5  o 277.3044 33.60770  243.8051       53.55864  0.000000       0.000000  243.8051       53.55864  277.3044 33.60770 277.3044 33.60770 -0.000000      0.000000 
1 1 1 -6  0  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  12 o 365.0398 16.02224  402.4079       34.82585  0.000000       0.000000  402.4079       34.82585  365.0398 16.02224 365.0398 16.02224 -0.000000      0.000000 
1 1 1 -6  0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  15 o 313.2528 14.33708  296.0321       26.73162  0.000000       0.000000  296.0321       26.73162  313.2528 14.33708 313.2528 14.33708 -0.000000      0.000000 
1 1 1 -6  0  16 o 103.8613 8.738880  32.97175       5.339786  0.000000       0.000000  32.97175       5.339786  103.8613 8.738880 103.8613 8.738880 -0.000000      0.000000 
1 1 1 -6  0  17 f 243.3981 12.19149  178.9594       17.64523  0.000000       0.000000  178.9594       17.64523  243.3981 12.19149 243.3981 12.19149 -0.000000      0.000000 
1 1 1 -6  0  18 o 757.8479 31.88083  1766.358       143.9152  0.000000       0.000000  1766.358       143.9152  757.8479 31.88083 757.8479 31.88083 -0.000000      0.000000 
1 1 1 -6  0  19 o 196.2455 11.02826  116.6425       12.85005  0.000000       0.000000  116.6425       12.85005  196.2455 11.02826 196.2455 11.02826 -0.000000      0.000000 
1 1 1 -6  0  20 f 311.7357 14.77205  294.7173       27.39967  0.000000       0.000000  294.7173       27.39967  311.7357 14.77205 311.7357 14.77205 -0.000000      0.000000 
1 1 1 -6  0  21 o 119.5447 10.30817  43.86683       7.243782  0.000000       0.000000  43.86683       7.243782  119.5447 10.30817 119.5447 10.30817 -0.000000      0.000000 
1 1 1 -6  0  22 o 241.0235 12.78740  176.6588       18.31414  0.000000       0.000000  176.6588       18.31414  241.0235 12.78740 241.0235 12.78740 -0.000000      0.000000 
1 1 1 -6  0  23 o 219.9440 12.33866  147.4273       16.11349  0.000000       0.000000  147.4273       16.11349  219.9440 12.33866 219.9440 12.33866 -0.000000      0.000000 
1 1 1 -6  0  24 o 182.8857 11.59387  102.2365       12.56419  0.000000       0.000000  102.2365       12.56419  182.8857 11.59387 182.8857 11.59387 -0.000000      0.000000 
1 1 1 -6  0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  26 o 367.7318 17.51174  419.7424       38.31389  0.000000       0.000000  419.7424       38.31389  367.7318 17.51174 367.7318 17.51174 -0.000000      0.000000 
1 1 1 -6  0  27 o 149.0499 11.52442  68.62282       10.13175  0.000000       0.000000  68.62282       10.13175  149.0499 11.52442 149.0499 11.52442 -0.000000      0.000000 
1 1 1 -6  0  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  31 o 70.35629 17.90315  18.12697       6.513054  0.000000       0.000000  18.12697       6.513054  70.35629 17.90315 70.35629 17.90315 -0.000000      0.000000 
1 1 1 -6  0  32 o 244.8817 14.61621  191.3074       21.23149  0.000000       0.000000  191.3074       21.23149  244.8817 14.61621 244.8817 14.61621 -0.000000      0.000000 
1 1 1 -6  0  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  0  34 o 120.7632 14.19511  49.29239       9.881164  0.000000       0.000000  49.29239       9.881164  120.7632 14.19511 120.7632 14.19511 -0.000000      0.000000 
1 1 1 -6  1  1  o 327.5845 18.02420  326.7454       35.23429  301.8744       49.79852  351.6771       49.85915  314.8777 26.44407 340.2914 24.49896 -25.41376      36.04841 
1 1 1 -6  1  2  o 358.4380 20.75827  393.3033       44.45497  374.2956       62.96248  412.1983       62.77557  349.5851 30.11498 367.2908 28.57817 -17.70563      41.51654 
1 1 1 -6  1  3  o 343.5203 24.10929  364.5686       46.75998  365.0936       57.46939  363.5400       80.43280  345.7008 27.79648 341.3398 39.40034 4.361084       48.21858 
1 1 1 -6  1  4  o 87.23119 6.376129  22.78238       3.326405  22.78238       3.326405  0.000000       0.000000  87.23119 6.376129 ?        ?        ?              ?        
1 1 1 -6  1  5  o 456.1495 40.10163  689.7349       109.2380  729.2993       154.5620  650.2484       154.4099  470.6139 54.91509 441.6852 58.45423 28.92868       80.20327 
1 1 1 -6  1  6  o 216.6239 24.20031  143.3545       31.35260  0.000000       0.000000  143.3545       31.35260  ?        ?        216.6239 24.20031 ?              ?        
1 1 1 -6  1  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  1  8  o 185.6978 20.53882  104.9375       22.81018  0.000000       0.000000  104.9375       22.81018  ?        ?        185.6978 20.53882 ?              ?        
1 1 1 -6  1  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  1  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  1  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  1  12 o 440.6881 18.82286  587.1940       49.60932  587.1940       49.60932  0.000000       0.000000  440.6881 18.82286 ?        ?        ?              ?        
1 1 1 -6  1  13 o 323.0757 10.24496  313.9679       19.78244  327.9915       28.04875  300.0877       27.90498  330.2917 14.19938 315.8596 14.77207 14.43213       20.48991 
1 1 1 -6  1  14 o 166.2351 6.703342  82.83319       6.663218  81.65392       9.464784  83.99198       9.382189  165.0576 9.588018 167.4126 9.370651 -2.354980      13.40668 
1 1 1 -6  1  15 o 222.7772 11.21786  148.8878       14.94607  0.000000       0.000000  148.8878       14.94607  ?        ?        222.7772 11.21786 ?              ?        
1 1 1 -6  1  16 o 87.95435 6.034996  23.08497       3.165263  25.71596       4.632630  20.78130       4.334903  92.63858 8.361600 83.27011 8.704502 9.368469       12.06999 
1 1 1 -6  1  17 o 701.1711 29.58321  1518.239       124.0554  1518.239       124.0554  0.000000       0.000000  701.1711 29.58321 ?        ?        ?              ?        
1 1 1 -6  1  18 o 392.4939 17.37340  467.1729       40.78159  467.1729       40.78159  0.000000       0.000000  392.4939 17.37340 ?        ?        ?              ?        
1 1 1 -6  1  19 o 377.5100 12.02067  433.3818       27.12975  445.4942       38.29922  421.1828       38.43566  382.9052 16.72447 372.1149 17.27074 10.79034       24.04135 
1 1 1 -6  1  20 o 259.1870 9.196662  203.3711       14.24664  211.0122       20.10526  195.6650       20.19059  264.1439 12.72690 254.2301 13.27932 9.913803       18.39332 
1 1 1 -6  1  21 f 148.0436 10.02242  66.10735       8.873771  66.10735       8.873771  0.000000       0.000000  148.0436 10.02242 ?        ?        ?              ?        
1 1 1 -6  1  22 o 179.5662 10.98395  97.66803       11.79585  97.66803       11.79585  0.000000       0.000000  179.5662 10.98395 ?        ?        ?              ?        
1 1 1 -6  1  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  1  24 o 169.0372 7.919615  87.18045       7.999731  84.00534       11.38505  90.27679       11.24295  165.9147 11.47371 172.1597 10.91949 -6.244965      15.83923 
1 1 1 -6  1  25 o 160.1474 7.857688  78.40012       7.525693  78.16236       10.59340  78.64238       10.69318  159.9136 11.07653 160.3813 11.14826 -0.4677124     15.71538 
1 1 1 -6  1  26 o 106.0860 11.04064  34.50461       7.004848  0.000000       0.000000  34.50461       7.004848  ?        ?        106.0860 11.04064 ?              ?        
1 1 1 -6  1  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  1  28 o 110.5423 11.47370  37.81744       7.585396  0.000000       0.000000  37.81744       7.585396  ?        ?        110.5423 11.47370 ?              ?        
1 1 1 -6  1  29 o 85.83566 12.48250  23.04719       6.407901  0.000000       0.000000  23.04719       6.407901  ?        ?        85.83566 12.48250 ?              ?        
1 1 1 -6  1  30 o 24.17245 11.16968  -2.754783      3.789349  -2.754783      3.789349  0.000000       0.000000  24.17245 11.16968 ?        ?        ?              ?        
1 1 1 -6  1  31 o 127.1311 8.955980  51.59697       6.808916  52.47763       9.673071  50.73209       9.586042  128.2401 12.61230 126.0220 12.71881 2.218033       17.91196 
1 1 1 -6  1  32 o 66.53516 17.57498  15.99426       7.097719  0.000000       0.000000  15.99426       7.097719  ?        ?        66.53516 17.57498 ?              ?        
1 1 1 -6  1  33 o 179.5306 13.85697  109.8370       14.87829  109.8370       14.87829  0.000000       0.000000  179.5306 13.85697 ?        ?        ?              ?        
1 1 1 -6  1  34 o 48.19511 15.69075  8.857172       5.187304  8.857172       5.187304  0.000000       0.000000  48.19511 15.69075 ?        ?        ?              ?        
1 1 1 -6  2  1  o 868.7264 38.82286  2467.103       199.3499  2582.079       267.3348  2323.090       299.1945  897.8223 49.78733 839.6306 59.58255 58.19171       77.64572 
1 1 1 -6  2  2  o 446.2485 28.01426  594.8979       63.55370  679.1864       133.7755  570.3291       72.22472  460.7544 48.54681 431.7426 27.97143 29.01181       56.02851 
1 1 1 -6  2  3  o 262.7218 16.76041  209.0309       23.69029  212.4645       44.70086  207.6898       27.93620  263.2156 28.39605 262.2280 17.81320 0.9876404      33.52082 
1 1 1 -6  2  4  f 453.0469 29.47099  628.2446       67.92963  692.6944       141.3627  608.8940       77.45895  461.1957 51.25111 444.8981 29.11151 16.29767       58.94197 
1 1 1 -6  2  5  o 299.5562 34.09259  279.7464       61.07798  279.7464       61.07798  0.000000       0.000000  299.5562 34.09259 ?        ?        ?              ?        
1 1 1 -6  2  6  o 146.0576 15.89843  64.42488       13.88751  64.42488       13.88751  0.000000       0.000000  146.0576 15.89843 ?        ?        ?              ?        
1 1 1 -6  2  7  o 486.3521 62.32642  820.9883       181.2881  820.9883       181.2881  0.000000       0.000000  486.3521 62.32642 ?        ?        ?              ?        
1 1 1 -6  2  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  2  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  2  10 o 395.1640 47.32138  507.2109       111.8359  0.000000       0.000000  507.2109       111.8359  ?        ?        395.1640 47.32138 ?              ?        
1 1 1 -6  2  11 o 452.8268 55.10789  676.4626       149.2424  0.000000       0.000000  676.4626       149.2424  ?        ?        452.8268 55.10789 ?              ?        
1 1 1 -6  2  12 o 340.4249 15.10573  348.8929       30.75455  348.8929       30.75455  0.000000       0.000000  340.4249 15.10573 ?        ?        ?              ?        
1 1 1 -6  2  13 o 537.8065 15.98103  876.3298       51.39747  890.7436       72.80569  862.0096       72.56888  542.2617 22.44968 533.3513 22.75049 8.910400       31.96205 
1 1 1 -6  2  14 o 639.1644 18.94417  1244.506       72.30379  1324.646       102.3432  1164.648       102.1630  660.0822 25.92476 618.2465 27.63030 41.83569       37.88835 
1 1 1 -6  2  15 o 260.3367 8.797897  203.5613       13.69274  197.2513       19.38187  209.8486       19.34708  256.2903 12.64496 264.3831 12.23589 -8.092834      17.59579 
1 1 1 -6  2  16 o 352.7645 15.75955  375.0458       33.24872  375.0458       33.24872  0.000000       0.000000  352.7645 15.75955 ?        ?        ?              ?        
1 1 1 -6  2  17 o 171.4822 10.15089  88.29394       10.41045  88.29394       10.41045  0.000000       0.000000  171.4822 10.15089 ?        ?        ?              ?        
1 1 1 -6  2  18 o 119.4619 6.472877  42.84623       4.624286  42.26801       6.497892  43.43958       6.582383  118.6452 9.157482 120.2786 9.150577 -1.633430      12.94575 
1 1 1 -6  2  19 o 294.9051 14.13593  263.2039       24.93176  0.000000       0.000000  263.2039       24.93176  ?        ?        294.9051 14.13593 ?              ?        
1 1 1 -6  2  20 o 61.29168 12.25370  11.75115       4.334744  11.75115       4.334744  0.000000       0.000000  61.29168 12.25370 ?        ?        ?              ?        
1 1 1 -6  2  21 f 201.0217 11.44972  122.2740       13.76525  122.2740       13.76525  0.000000       0.000000  201.0217 11.44972 ?        ?        ?              ?        
1 1 1 -6  2  22 o 173.3064 10.90485  91.01318       11.30265  91.01318       11.30265  0.000000       0.000000  173.3064 10.90485 ?        ?        ?              ?        
1 1 1 -6  2  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  2  24 o 79.20049 11.43525  19.15102       5.416516  0.000000       0.000000  19.15102       5.416516  ?        ?        79.20049 11.43525 ?              ?        
1 1 1 -6  2  25 o 70.24011 9.665082  15.67693       3.909276  17.14557       5.714247  14.38480       5.359858  73.43639 13.50849 67.04384 13.82664 6.392555       19.33016 
1 1 1 -6  2  26 o 221.7108 12.65621  151.9932       16.78174  151.9932       16.78174  0.000000       0.000000  221.7108 12.65621 ?        ?        ?              ?        
1 1 1 -6  2  27 o 190.7251 8.684903  112.7391       9.897499  106.6852       13.91298  118.9418       14.08292  185.3945 12.54807 196.0557 12.01066 -10.66118      17.36981 
1 1 1 -6  2  28 o 44.66351 10.57323  6.119685       3.321517  5.110190       5.236329  6.799337       4.296533  43.09567 15.68318 46.23136 14.18487 -3.135693      21.14646 
1 1 1 -6  2  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  2  30 o 110.7569 13.25789  38.96153       8.781959  0.000000       0.000000  38.96153       8.781959  ?        ?        110.7569 13.25789 ?              ?        
1 1 1 -6  2  31 o 201.4387 13.38858  130.8502       16.12961  130.8502       16.12961  0.000000       0.000000  201.4387 13.38858 ?        ?        ?              ?        
1 1 1 -6  2  32 o 258.0792 10.96815  226.0381       16.92098  217.2986       23.56708  235.3373       24.30999  252.7797 15.58896 263.3786 15.43327 -10.59892      21.93631 
1 1 1 -6  2  33 o 101.6508 9.773615  35.38855       5.935256  33.64358       8.378718  37.14606       8.408800  98.79649 14.18044 104.5050 13.45397 -5.708549      19.54723 
1 1 1 -6  2  34 o 32.70227 14.49434  0.6160173      5.629799  0.6160173      5.629799  0.000000       0.000000  32.70227 14.49434 ?        ?        ?              ?        
1 1 1 -6  3  1  o 300.6711 12.05994  274.2488       20.79636  268.6836       34.52956  277.4167       26.05123  297.8317 19.38536 303.5104 14.35186 -5.678711      24.11987 
1 1 1 -6  3  2  o 228.6129 12.19312  157.1074       16.67101  0.000000       0.000000  157.1074       16.67101  ?        ?        228.6129 12.19312 ?              ?        
1 1 1 -6  3  3  o 421.7503 16.15266  549.2351       38.54945  518.8607       65.14352  565.6037       47.82140  411.2955 26.48323 432.2051 18.50061 -20.90964      32.30533 
1 1 1 -6  3  4  o 131.4610 11.72750  51.95128       9.220375  0.000000       0.000000  51.95128       9.220375  ?        ?        131.4610 11.72750 ?              ?        
1 1 1 -6  3  5  o 334.0866 38.38432  353.5546       76.69363  353.5546       76.69363  0.000000       0.000000  334.0866 38.38432 ?        ?        ?              ?        
1 1 1 -6  3  6  o 304.1489 34.31055  290.1845       62.41086  290.1845       62.41086  0.000000       0.000000  304.1489 34.31055 ?        ?        ?              ?        
1 1 1 -6  3  7  o 323.9099 20.52660  319.3307       39.76377  0.000000       0.000000  319.3307       39.76377  ?        ?        323.9099 20.52660 ?              ?        
1 1 1 -6  3  8  o 446.8996 29.01293  679.1541       61.57648  564.8391       129.7451  712.3882       69.95708  411.5549 52.71288 482.2442 24.25595 -70.68933      58.02585 
1 1 1 -6  3  9  o 460.2993 28.36994  653.4544       78.09891  0.000000       0.000000  653.4544       78.09891  ?        ?        460.2993 28.36994 ?              ?        
1 1 1 -6  3  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  3  11 o 469.8318 26.10351  636.3447       50.53875  617.5513       54.15338  763.1907       140.6894  451.6515 20.04822 488.0121 48.20416 -36.36069      52.20702 
1 1 1 -6  3  12 o 509.2705 21.51145  785.1987       65.51859  785.1987       65.51859  0.000000       0.000000  509.2705 21.51145 ?        ?        ?              ?        
1 1 1 -6  3  13 o 584.4291 17.38266  1037.970       60.61879  1120.483       85.89928  956.1130       85.55756  607.9250 23.62617 560.9332 25.50357 46.99182       34.76532 
1 1 1 -6  3  14 o 206.2594 7.607280  127.5611       9.382611  130.6744       13.37479  124.5443       13.16572  208.7394 10.71362 203.7795 10.80284 4.959854       15.21456 
1 1 1 -6  3  15 o 55.01112 5.749151  8.017404       1.588143  11.07949       3.560001  7.256604       1.774503  60.78626 9.792608 49.23597 6.026258 11.55029       11.49830 
1 1 1 -6  3  16 o 262.9557 12.72401  207.9508       20.01027  207.9508       20.01027  0.000000       0.000000  262.9557 12.72401 ?        ?        ?              ?        
1 1 1 -6  3  17 o 253.3862 12.51507  193.3171       18.96543  193.3171       18.96543  0.000000       0.000000  253.3862 12.51507 ?        ?        ?              ?        
1 1 1 -6  3  18 o 199.9276 11.07340  120.3198       13.24037  120.3198       13.24037  0.000000       0.000000  199.9276 11.07340 ?        ?        ?              ?        
1 1 1 -6  3  19 o 85.32867 11.39542  21.95758       5.815293  21.95758       5.815293  0.000000       0.000000  85.32867 11.39542 ?        ?        ?              ?        
1 1 1 -6  3  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  3  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  3  22 o 216.8606 8.617916  143.1672       11.17321  143.8965       15.62110  142.4033       15.98790  217.4813 12.01001 216.2398 12.36259 1.241470       17.23583 
1 1 1 -6  3  23 o 53.89101 13.93431  9.258557       4.524262  9.258557       4.524262  0.000000       0.000000  53.89101 13.93431 ?        ?        ?              ?        
1 1 1 -6  3  24 o 129.3637 7.620264  51.04374       5.892775  52.24999       8.278821  49.80501       8.389567  130.9606 10.57016 127.7668 10.97932 3.193771       15.24053 
1 1 1 -6  3  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  3  26 o 239.6871 13.17102  178.3814       18.88037  178.3814       18.88037  0.000000       0.000000  239.6871 13.17102 ?        ?        ?              ?        
1 1 1 -6  3  27 o 78.83224 12.32204  19.28823       5.809418  19.28823       5.809418  0.000000       0.000000  78.83224 12.32204 ?        ?        ?              ?        
1 1 1 -6  3  28 o 162.8957 8.565731  82.59364       8.339675  78.96502       11.74309  86.28597       11.84575  159.1673 12.33622 166.6242 11.88716 -7.456879      17.13146 
1 1 1 -6  3  29 o 320.5755 14.21674  341.2268       26.09869  328.8401       32.40829  364.0819       44.02204  317.4460 17.07025 323.7050 22.73916 -6.259033      28.43348 
1 1 1 -6  3  30 o 54.88429 12.83521  9.674768       4.818647  8.100326       6.167058  12.14267       7.721080  50.25138 17.12622 59.51720 19.12232 -9.265827      25.67042 
1 1 1 -6  3  31 o 111.2740 10.49800  39.97464       6.913476  34.61789       9.038552  47.52736       10.73248  102.5510 14.73712 119.9970 14.95490 -17.44597      20.99599 
1 1 1 -6  3  32 o 134.4473 10.74088  61.74481       8.381517  62.50836       10.74760  60.55969       13.38973  137.6634 13.05409 131.2311 17.06038 6.432266       21.48175 
1 1 1 -6  3  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  3  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  4  1  o 516.9955 22.33130  815.2494       69.04736  0.000000       0.000000  815.2494       69.04736  ?        ?        516.9955 22.33130 ?              ?        
1 1 1 -6  4  2  o 176.8142 10.55712  93.90960       11.16372  0.000000       0.000000  93.90960       11.16372  ?        ?        176.8142 10.55712 ?              ?        
1 1 1 -6  4  3  o 246.4632 12.87913  182.8859       18.98388  182.8859       18.98388  0.000000       0.000000  246.4632 12.87913 ?        ?        ?              ?        
1 1 1 -6  4  4  o 269.3386 17.72667  219.7801       28.55434  219.7801       28.55434  0.000000       0.000000  269.3386 17.72667 ?        ?        ?              ?        
1 1 1 -6  4  5  o 288.9441 11.84647  256.7915       19.43997  238.6606       32.48270  266.9092       24.26526  280.2939 19.37725 297.5943 13.63371 -17.30035      23.69295 
1 1 1 -6  4  6  o 148.8862 9.803319  66.55287       8.729189  0.000000       0.000000  66.55287       8.729189  ?        ?        148.8862 9.803319 ?              ?        
1 1 1 -6  4  7  o 139.6379 7.937283  57.37408       6.372236  62.99537       10.80451  54.37594       7.890656  144.6884 12.48605 134.5874 9.803077 10.10100       15.87457 
1 1 1 -6  4  8  o 88.26438 7.884015  23.35164       4.161781  23.35164       4.161781  0.000000       0.000000  88.26438 7.884015 ?        ?        ?              ?        
1 1 1 -6  4  9  o 148.4132 15.10086  66.38298       13.40357  66.38298       13.40357  0.000000       0.000000  148.4132 15.10086 ?        ?        ?              ?        
1 1 1 -6  4  10 o 605.5150 25.67789  1118.508       92.98875  0.000000       0.000000  1118.508       92.98875  ?        ?        605.5150 25.67789 ?              ?        
1 1 1 -6  4  11 o 101.2812 5.939950  30.64588       3.592779  28.72540       4.936742  32.80839       5.238595  97.91661 8.430198 104.6458 8.370413 -6.729156      11.87990 
1 1 1 -6  4  12 o 556.1744 23.36525  937.5848       77.71910  937.5848       77.71910  0.000000       0.000000  556.1744 23.36525 ?        ?        ?              ?        
1 1 1 -6  4  13 o 105.5110 8.557019  33.35122       5.399663  33.35122       5.399663  0.000000       0.000000  105.5110 8.557019 ?        ?        ?              ?        
1 1 1 -6  4  14 o 349.1936 15.58083  367.0683       32.53892  367.0683       32.53892  0.000000       0.000000  349.1936 15.58083 ?        ?        ?              ?        
1 1 1 -6  4  15 o 519.3923 22.07356  819.7346       68.56685  819.7346       68.56685  0.000000       0.000000  519.3923 22.07356 ?        ?        ?              ?        
1 1 1 -6  4  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  4  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  4  18 o 209.9827 11.41441  132.8915       14.33453  132.8915       14.33453  0.000000       0.000000  209.9827 11.41441 ?        ?        ?              ?        
1 1 1 -6  4  19 o 314.6712 14.77439  300.8091       27.80435  300.8091       27.80435  0.000000       0.000000  314.6712 14.77439 ?        ?        ?              ?        
1 1 1 -6  4  20 o 149.5549 10.01535  76.19080       7.650244  87.50581       9.204358  50.90925       13.75840  170.4477 9.029343 128.6621 17.88015 41.78555       20.03069 
1 1 1 -6  4  21 f 47.00164 9.247168  7.012023       2.861778  3.573767       4.297677  9.751113       3.835904  38.35418 14.16852 55.64909 11.88669 -17.29491      18.49434 
1 1 1 -6  4  22 o 214.7790 10.31646  143.8125       12.62207  148.9105       15.80701  134.8424       20.96758  221.0725 11.95553 208.4855 16.81614 12.58702       20.63292 
1 1 1 -6  4  23 o 122.0642 10.78712  45.36220       7.874812  45.36220       7.874812  0.000000       0.000000  122.0642 10.78712 ?        ?        ?              ?        
1 1 1 -6  4  24 o 179.9057 11.44196  99.05689       12.31096  99.05689       12.31096  0.000000       0.000000  179.9057 11.44196 ?        ?        ?              ?        
1 1 1 -6  4  25 o 238.9297 13.07988  176.7014       18.69048  176.7014       18.69048  0.000000       0.000000  238.9297 13.07988 ?        ?        ?              ?        
1 1 1 -6  4  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  4  27 o 66.65275 14.09300  14.43821       5.442195  14.43821       5.442195  0.000000       0.000000  66.65275 14.09300 ?        ?        ?              ?        
1 1 1 -6  4  28 o 76.92959 15.96321  19.58085       7.103853  19.58085       7.103853  0.000000       0.000000  76.92959 15.96321 ?        ?        ?              ?        
1 1 1 -6  4  29 o 297.7896 15.78651  287.0957       28.11525  287.0957       28.11525  0.000000       0.000000  297.7896 15.78651 ?        ?        ?              ?        
1 1 1 -6  4  30 o 107.5911 12.01281  36.61557       7.729780  36.61557       7.729780  0.000000       0.000000  107.5911 12.01281 ?        ?        ?              ?        
1 1 1 -6  4  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  4  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  4  33 o 50.69792 12.72085  10.12087       4.872893  11.15163       6.531546  8.826958       7.317928  53.10268 17.62235 48.29316 18.35028 4.809517       25.44170 
1 1 1 -6  4  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  5  1  o 247.6089 12.71339  184.5857       18.82669  184.5857       18.82669  0.000000       0.000000  247.6089 12.71339 ?        ?        ?              ?        
1 1 1 -6  5  2  f 182.6606 10.61612  100.2423       11.59730  0.000000       0.000000  100.2423       11.59730  ?        ?        182.6606 10.61612 ?              ?        
1 1 1 -6  5  3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  5  4  o 344.6785 11.19320  359.0777       23.01583  392.2702       32.83670  327.0224       32.26932  360.4739 15.23138 328.8832 16.40597 31.59073       22.38640 
1 1 1 -6  5  5  o 244.9421 12.36470  180.4973       18.11312  0.000000       0.000000  180.4973       18.11312  ?        ?        244.9421 12.36470 ?              ?        
1 1 1 -6  5  6  o 302.4896 10.19219  275.6784       18.43358  279.9295       26.43978  271.6577       25.71343  304.7425 14.50703 300.2367 14.32023 4.505737       20.38438 
1 1 1 -6  5  7  o 225.9800 9.562595  149.3884       12.52484  170.8480       20.95765  137.4657       15.62140  238.1165 14.71657 213.8435 12.21455 24.27309       19.12519 
1 1 1 -6  5  8  o 501.8671 18.35424  764.1752       52.45242  787.6674       89.50451  751.8871       64.73300  506.1007 29.57070 497.6335 21.75053 8.467163       36.70847 
1 1 1 -6  5  9  o 429.2610 15.49106  542.5067       38.14482  615.6021       65.38576  504.7955       46.96491  449.8566 24.30316 408.6654 19.21584 41.19116       30.98212 
1 1 1 -6  5  10 o 261.3127 9.127234  206.1136       14.17507  230.3850       19.92295  181.2303       20.17253  277.0460 12.02418 245.5793 13.73480 31.46671       18.25447 
1 1 1 -6  5  11 o 535.2834 16.03841  868.0911       51.31121  903.7368       72.57502  832.4652       72.55500  546.4140 22.20849 524.1528 23.14532 22.26123       32.07683 
1 1 1 -6  5  12 o 373.0161 11.64137  419.4815       25.86413  467.8894       36.88344  372.6476       36.27887  394.3415 15.63913 351.6908 17.24830 42.65073       23.28275 
1 1 1 -6  5  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  5  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  5  15 o 485.8286 20.84862  718.1492       60.57686  718.1492       60.57686  0.000000       0.000000  485.8286 20.84862 ?        ?        ?              ?        
1 1 1 -6  5  16 o 314.5233 14.57043  298.8795       27.40764  298.8795       27.40764  0.000000       0.000000  314.5233 14.57043 ?        ?        ?              ?        
1 1 1 -6  5  17 o 339.1922 15.50939  348.8824       31.46205  348.8824       31.46205  0.000000       0.000000  339.1922 15.50939 ?        ?        ?              ?        
1 1 1 -6  5  18 o 216.7493 11.55193  141.7950       14.97472  141.7950       14.97472  0.000000       0.000000  216.7493 11.55193 ?        ?        ?              ?        
1 1 1 -6  5  19 o 147.9147 10.41627  66.02299       9.214461  66.02299       9.214461  0.000000       0.000000  147.9147 10.41627 ?        ?        ?              ?        
1 1 1 -6  5  20 o 188.7243 11.20055  107.8779       12.64193  107.8779       12.64193  0.000000       0.000000  188.7243 11.20055 ?        ?        ?              ?        
1 1 1 -6  5  21 f 201.1414 11.60337  123.0068       13.95828  123.0068       13.95828  0.000000       0.000000  201.1414 11.60337 ?        ?        ?              ?        
1 1 1 -6  5  22 o 233.0839 12.75679  166.3491       17.78279  166.3491       17.78279  0.000000       0.000000  233.0839 12.75679 ?        ?        ?              ?        
1 1 1 -6  5  23 o 256.2402 13.46708  202.3850       20.63798  202.3850       20.63798  0.000000       0.000000  256.2402 13.46708 ?        ?        ?              ?        
1 1 1 -6  5  24 o 238.7871 13.00992  176.1041       18.57940  176.1041       18.57940  0.000000       0.000000  238.7871 13.00992 ?        ?        ?              ?        
1 1 1 -6  5  25 o 162.0436 11.39679  80.76840       11.04487  80.76840       11.04487  0.000000       0.000000  162.0436 11.39679 ?        ?        ?              ?        
1 1 1 -6  5  26 o 141.7389 11.95271  62.20595       10.13215  62.20595       10.13215  0.000000       0.000000  141.7389 11.95271 ?        ?        ?              ?        
1 1 1 -6  5  27 o 23.02770 10.93421  -4.756966      4.074317  -4.756966      4.074317  0.000000       0.000000  23.02770 10.93421 ?        ?        ?              ?        
1 1 1 -6  5  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  5  29 o 187.0747 12.87926  110.9125       14.40961  110.9125       14.40961  0.000000       0.000000  187.0747 12.87926 ?        ?        ?              ?        
1 1 1 -6  5  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  5  31 o 39.33699 15.28585  4.092202       5.157340  4.092202       5.157340  0.000000       0.000000  39.33699 15.28585 ?        ?        ?              ?        
1 1 1 -6  5  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  5  33 o 61.49990 16.41935  14.85753       6.152462  14.85753       6.152462  0.000000       0.000000  61.49990 16.41935 ?        ?        ?              ?        
1 1 1 -6  6  1  o 197.3874 7.887196  117.1066       9.306472  114.9449       13.28523  119.1896       13.04085  195.5808 11.35786 199.1939 10.94671 -3.613022      15.77439 
1 1 1 -6  6  2  o 340.4213 15.77612  349.7550       32.11908  349.7550       32.11908  0.000000       0.000000  340.4213 15.77612 ?        ?        ?              ?        
1 1 1 -6  6  3  o 378.1160 17.10169  432.0506       38.67323  432.0506       38.67323  0.000000       0.000000  378.1160 17.10169 ?        ?        ?              ?        
1 1 1 -6  6  4  o 563.9444 24.00409  969.9615       80.95950  0.000000       0.000000  969.9615       80.95950  ?        ?        563.9444 24.00409 ?              ?        
1 1 1 -6  6  5  o 169.6012 10.11403  86.30596       10.25887  0.000000       0.000000  86.30596       10.25887  ?        ?        169.6012 10.11403 ?              ?        
1 1 1 -6  6  6  o 184.7274 7.513249  102.1930       8.291095  109.0486       12.01049  95.95176       11.45965  190.6397 10.53419 178.8151 10.71571 11.82460       15.02650 
1 1 1 -6  6  7  o 68.64292 6.439580  14.36786       2.597954  12.14519       3.836746  16.24981       3.530458  63.63710 10.08106 73.64874 8.015294 -10.01163      12.87916 
1 1 1 -6  6  8  o 269.1213 9.417146  218.1226       15.11676  207.3189       21.82424  228.0863       20.95868  262.6447 13.89390 275.5979 12.71574 -12.95319      18.83429 
1 1 1 -6  6  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  6  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  6  11 o 114.6694 8.073504  39.38697       5.536765  0.000000       0.000000  39.38697       5.536765  ?        ?        114.6694 8.073504 ?              ?        
1 1 1 -6  6  12 o 392.3919 17.23004  464.4336       40.43455  464.4336       40.43455  0.000000       0.000000  392.3919 17.23004 ?        ?        ?              ?        
1 1 1 -6  6  13 o 802.9093 35.00571  2009.986       168.0938  2009.986       168.0938  0.000000       0.000000  802.9093 35.00571 ?        ?        ?              ?        
1 1 1 -6  6  14 o 96.92916 9.317077  28.19648       5.401078  28.19648       5.401078  0.000000       0.000000  96.92916 9.317077 ?        ?        ?              ?        
1 1 1 -6  6  15 o 356.8328 16.06853  385.6472       34.29156  385.6472       34.29156  0.000000       0.000000  356.8328 16.06853 ?        ?        ?              ?        
1 1 1 -6  6  16 o 207.2500 11.14966  129.3834       13.81982  129.3834       13.81982  0.000000       0.000000  207.2500 11.14966 ?        ?        ?              ?        
1 1 1 -6  6  17 o 118.2533 9.639793  42.08668       6.817532  42.08668       6.817532  0.000000       0.000000  118.2533 9.639793 ?        ?        ?              ?        
1 1 1 -6  6  18 o 232.5890 12.12576  163.7483       16.86726  163.7483       16.86726  0.000000       0.000000  232.5890 12.12576 ?        ?        ?              ?        
1 1 1 -6  6  19 o 207.2326 11.47090  130.1174       14.21680  130.1174       14.21680  0.000000       0.000000  207.2326 11.47090 ?        ?        ?              ?        
1 1 1 -6  6  20 o 146.1119 10.59166  64.70438       9.255420  64.70438       9.255420  0.000000       0.000000  146.1119 10.59166 ?        ?        ?              ?        
1 1 1 -6  6  21 o 39.10111 14.52895  3.713086       4.532179  3.713086       4.532179  0.000000       0.000000  39.10111 14.52895 ?        ?        ?              ?        
1 1 1 -6  6  22 o 39.36630 14.44306  3.935254       4.453924  3.935254       4.453924  0.000000       0.000000  39.36630 14.44306 ?        ?        ?              ?        
1 1 1 -6  6  23 o 50.00530 14.88344  7.918107       4.781478  7.918107       4.781478  0.000000       0.000000  50.00530 14.88344 ?        ?        ?              ?        
1 1 1 -6  6  24 o 206.1952 12.27039  131.2023       15.13154  131.2023       15.13154  0.000000       0.000000  206.1952 12.27039 ?        ?        ?              ?        
1 1 1 -6  6  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  6  26 o 186.0426 12.03148  107.4855       13.38683  107.4855       13.38683  0.000000       0.000000  186.0426 12.03148 ?        ?        ?              ?        
1 1 1 -6  6  27 o 240.0444 13.77074  181.9081       19.76948  181.9081       19.76948  0.000000       0.000000  240.0444 13.77074 ?        ?        ?              ?        
1 1 1 -6  6  28 o 156.9550 11.84949  77.14871       11.12298  77.14871       11.12298  0.000000       0.000000  156.9550 11.84949 ?        ?        ?              ?        
1 1 1 -6  6  29 o 170.3283 12.25145  92.03114       12.48017  92.03114       12.48017  0.000000       0.000000  170.3283 12.25145 ?        ?        ?              ?        
1 1 1 -6  6  30 o 197.5403 13.27407  127.1581       15.68217  127.1581       15.68217  0.000000       0.000000  197.5403 13.27407 ?        ?        ?              ?        
1 1 1 -6  6  31 o 54.77494 16.89487  10.99292       6.085921  10.99292       6.085921  0.000000       0.000000  54.77494 16.89487 ?        ?        ?              ?        
1 1 1 -6  6  32 o 88.53854 14.05283  27.52715       7.441189  27.52715       7.441189  0.000000       0.000000  88.53854 14.05283 ?        ?        ?              ?        
1 1 1 -6  6  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  7  1  f 424.4281 18.76666  544.2884       47.63624  544.2884       47.63624  0.000000       0.000000  424.4281 18.76666 ?        ?        ?              ?        
1 1 1 -6  7  2  o 397.9888 12.58407  478.5294       29.91675  454.5233       42.49353  502.1223       42.12622  387.9740 18.31361 408.0037 17.26403 -20.02963      25.16813 
1 1 1 -6  7  3  o 49.64270 7.835631  7.686475       2.267463  7.593457       3.195165  7.780846       3.218314  49.33523 11.09781 49.95016 11.06468 -0.6149292     15.67126 
1 1 1 -6  7  4  o 309.7202 10.42826  289.5395       19.23698  261.8096       27.38324  316.5598       27.03058  294.9296 15.52459 324.5107 13.92772 -29.58115      20.85652 
1 1 1 -6  7  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  7  6  o 220.5447 11.39627  145.9235       15.03162  0.000000       0.000000  145.9235       15.03162  ?        ?        220.5447 11.39627 ?              ?        
1 1 1 -6  7  7  o 14.41036 6.461941  -0.5503160     1.153312  0.000000       0.000000  -0.5503160     1.153312  ?        ?        14.41036 6.461941 ?              ?        
1 1 1 -6  7  8  f 278.9279 8.069936  234.0711       12.74452  235.4853       15.70188  231.3409       21.81773  280.3146 9.366119 277.5413 13.14425 2.773315       16.13987 
1 1 1 -6  7  9  f 128.6439 6.021952  52.67260       4.298827  60.16325       5.423699  40.01539       7.050251  141.7666 6.396985 115.5212 10.20462 26.24545       12.04390 
1 1 1 -6  7  10 o 208.0694 7.687743  129.8913       9.541126  142.8200       13.66403  117.5896       13.32860  218.1984 10.47083 197.9405 11.25910 20.25789       15.37549 
1 1 1 -6  7  11 o 194.4737 6.513707  114.1061       7.291102  116.0428       9.185717  110.8080       11.98696  196.7947 7.804649 192.1526 10.43077 4.642044       13.02741 
1 1 1 -6  7  12 f 239.5343 8.533953  172.0587       12.22543  172.0587       12.22543  0.000000       0.000000  239.5343 8.533953 ?        ?        ?              ?        
1 1 1 -6  7  13 o 78.09148 10.18938  18.32207       4.758804  18.32207       4.758804  0.000000       0.000000  78.09148 10.18938 ?        ?        ?              ?        
1 1 1 -6  7  14 o 46.83632 13.03674  6.811089       3.785919  6.811089       3.785919  0.000000       0.000000  46.83632 13.03674 ?        ?        ?              ?        
1 1 1 -6  7  15 o 259.6102 12.82855  203.5906       19.91799  203.5906       19.91799  0.000000       0.000000  259.6102 12.82855 ?        ?        ?              ?        
1 1 1 -6  7  16 o 295.7985 14.07454  265.3888       24.89869  265.3888       24.89869  0.000000       0.000000  295.7985 14.07454 ?        ?        ?              ?        
1 1 1 -6  7  17 o 335.5313 15.53056  343.6037       31.16495  343.6037       31.16495  0.000000       0.000000  335.5313 15.53056 ?        ?        ?              ?        
1 1 1 -6  7  18 o 184.2684 10.82024  102.7507       11.92433  102.7507       11.92433  0.000000       0.000000  184.2684 10.82024 ?        ?        ?              ?        
1 1 1 -6  7  19 o 195.5796 11.22771  116.1384       13.13292  116.1384       13.13292  0.000000       0.000000  195.5796 11.22771 ?        ?        ?              ?        
1 1 1 -6  7  20 o 235.8690 12.48542  170.0590       17.61247  170.0590       17.61247  0.000000       0.000000  235.8690 12.48542 ?        ?        ?              ?        
1 1 1 -6  7  21 o 167.8396 11.00679  85.90289       11.04845  85.90289       11.04845  0.000000       0.000000  167.8396 11.00679 ?        ?        ?              ?        
1 1 1 -6  7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  7  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  7  24 o 214.6690 12.53825  142.8804       16.09728  142.8804       16.09728  0.000000       0.000000  214.6690 12.53825 ?        ?        ?              ?        
1 1 1 -6  7  25 o 81.68008 13.21028  20.85773       6.453192  20.85773       6.453192  0.000000       0.000000  81.68008 13.21028 ?        ?        ?              ?        
1 1 1 -6  7  26 o 175.4351 11.98583  95.82473       12.57567  95.82473       12.57567  0.000000       0.000000  175.4351 11.98583 ?        ?        ?              ?        
1 1 1 -6  7  27 o 34.84639 14.66996  1.057386       5.205909  1.057386       5.205909  0.000000       0.000000  34.84639 14.66996 ?        ?        ?              ?        
1 1 1 -6  7  28 o 137.8669 12.15205  60.04748       10.01973  60.04748       10.01973  0.000000       0.000000  137.8669 12.15205 ?        ?        ?              ?        
1 1 1 -6  7  29 o 147.5040 12.22783  69.65967       10.78697  69.65967       10.78697  0.000000       0.000000  147.5040 12.22783 ?        ?        ?              ?        
1 1 1 -6  7  30 o 58.41661 18.55737  12.68355       7.287342  12.68355       7.287342  0.000000       0.000000  58.41661 18.55737 ?        ?        ?              ?        
1 1 1 -6  7  31 o 107.6718 13.02565  39.38358       8.387794  39.38358       8.387794  0.000000       0.000000  107.6718 13.02565 ?        ?        ?              ?        
1 1 1 -6  7  32 o 33.50592 14.30952  2.000083       5.074672  2.000083       5.074672  0.000000       0.000000  33.50592 14.30952 ?        ?        ?              ?        
1 1 1 -6  8  1  o 457.6807 14.03082  632.7493       38.35530  673.6519       54.50085  592.6130       53.98796  472.4628 19.28810 442.8986 20.38198 29.56424       28.06164 
1 1 1 -6  8  2  o 142.5754 6.995121  61.02228       5.953109  59.24282       8.614838  62.64864       8.235877  140.5706 10.24723 144.5803 9.524767 -4.009750      13.99024 
1 1 1 -6  8  3  o 382.2607 12.01858  440.1189       27.43705  471.6468       39.12977  409.6261       38.48204  395.8023 16.53037 368.7192 17.45083 27.08307       24.03715 
1 1 1 -6  8  4  o 271.9594 13.41321  222.1689       21.81640  222.1689       21.81640  0.000000       0.000000  271.9594 13.41321 ?        ?        ?              ?        
1 1 1 -6  8  5  o 22.90584 6.786350  -0.1002374E-01 1.490564  1.100327       2.600441  -0.5533450     1.819053  26.98586 10.74172 18.82581 8.296607 8.160051       13.57270 
1 1 1 -6  8  6  o 393.3878 12.21588  466.7169       28.63353  519.8099       40.94754  415.9129       40.05506  415.4341 16.48084 371.3416 18.03588 44.09241       24.43177 
1 1 1 -6  8  7  o 199.1466 7.291036  118.7720       8.683773  118.7720       8.683773  0.000000       0.000000  199.1466 7.291036 ?        ?        ?              ?        
1 1 1 -6  8  8  o 437.3353 13.49448  575.1613       35.29532  575.1613       35.29532  0.000000       0.000000  437.3353 13.49448 ?        ?        ?              ?        
1 1 1 -6  8  9  o 203.9391 7.748514  124.9333       9.399884  142.5333       13.50776  108.4076       13.08902  217.9154 10.36452 189.9628 11.52105 27.95253       15.49703 
1 1 1 -6  8  10 o 249.5449 8.610145  187.3286       12.84597  186.5016       18.37795  188.1187       17.96304  248.9864 12.34171 250.1034 12.00919 -1.117050      17.22029 
1 1 1 -6  8  11 o 307.1268 8.595125  283.3712       15.04648  282.0254       18.62735  285.8980       25.52381  306.3870 10.16564 307.8666 13.86234 -1.479614      17.19025 
1 1 1 -6  8  12 o 325.9492 10.78353  319.6118       21.02119  319.6118       21.02119  0.000000       0.000000  325.9492 10.78353 ?        ?        ?              ?        
1 1 1 -6  8  13 o 213.0937 8.130928  136.3186       10.36232  136.3186       10.36232  0.000000       0.000000  213.0937 8.130928 ?        ?        ?              ?        
1 1 1 -6  8  14 o 204.9554 10.50312  126.5536       12.87431  126.5536       12.87431  0.000000       0.000000  204.9554 10.50312 ?        ?        ?              ?        
1 1 1 -6  8  15 o 138.3019 10.06036  57.65128       8.321239  57.65128       8.321239  0.000000       0.000000  138.3019 10.06036 ?        ?        ?              ?        
1 1 1 -6  8  16 o 199.0993 11.22438  119.9113       13.36530  119.9113       13.36530  0.000000       0.000000  199.0993 11.22438 ?        ?        ?              ?        
1 1 1 -6  8  17 o 240.0669 11.92397  174.9908       17.11984  174.9908       17.11984  0.000000       0.000000  240.0669 11.92397 ?        ?        ?              ?        
1 1 1 -6  8  18 o 167.8863 10.60570  85.48933       10.64880  85.48933       10.64880  0.000000       0.000000  167.8863 10.60570 ?        ?        ?              ?        
1 1 1 -6  8  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  8  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  8  21 o 214.3992 11.96014  141.1328       15.33578  141.1328       15.33578  0.000000       0.000000  214.3992 11.96014 ?        ?        ?              ?        
1 1 1 -6  8  22 o 296.1067 14.85707  274.3359       26.31042  274.3359       26.31042  0.000000       0.000000  296.1067 14.85707 ?        ?        ?              ?        
1 1 1 -6  8  23 o 206.0464 12.20761  131.3875       15.04326  131.3875       15.04326  0.000000       0.000000  206.0464 12.20761 ?        ?        ?              ?        
1 1 1 -6  8  24 o 81.17612 12.89928  20.55600       6.262388  20.55600       6.262388  0.000000       0.000000  81.17612 12.89928 ?        ?        ?              ?        
1 1 1 -6  8  25 o 223.3257 12.72161  156.0079       16.99131  156.0079       16.99131  0.000000       0.000000  223.3257 12.72161 ?        ?        ?              ?        
1 1 1 -6  8  26 o 78.52917 14.63559  20.20621       6.620761  20.20621       6.620761  0.000000       0.000000  78.52917 14.63559 ?        ?        ?              ?        
1 1 1 -6  8  27 o 94.50224 13.05004  28.39733       7.375647  28.39733       7.375647  0.000000       0.000000  94.50224 13.05004 ?        ?        ?              ?        
1 1 1 -6  8  28 f 50.76923 16.67806  8.653745       5.855764  8.653745       5.855764  0.000000       0.000000  50.76923 16.67806 ?        ?        ?              ?        
1 1 1 -6  8  29 o 67.54136 16.37241  16.24736       6.544665  16.24736       6.544665  0.000000       0.000000  67.54136 16.37241 ?        ?        ?              ?        
1 1 1 -6  8  30 o 105.8680 12.95499  37.74292       8.202533  37.74292       8.202533  0.000000       0.000000  105.8680 12.95499 ?        ?        ?              ?        
1 1 1 -6  8  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  9  1  o 468.5660 14.32256  664.4567       40.10920  697.2875       57.08772  632.4518       56.36512  480.0982 19.88229 457.0339 20.62128 23.06424       28.64512 
1 1 1 -6  9  2  o 363.2760 11.60634  397.6821       25.21141  407.8845       36.01763  387.8812       35.30179  367.8500 16.37186 358.7020 16.45571 9.148010       23.21268 
1 1 1 -6  9  3  o 350.6143 11.41642  371.3349       23.88528  347.3639       34.07262  394.4968       33.49263  339.3513 16.78841 361.8772 15.47540 -22.52588      22.83284 
1 1 1 -6  9  4  o 339.0869 15.38523  346.4546       31.20049  0.000000       0.000000  346.4546       31.20049  ?        ?        339.0869 15.38523 ?              ?        
1 1 1 -6  9  5  o 471.9236 20.58194  675.6967       58.09040  675.6967       58.09040  0.000000       0.000000  471.9236 20.58194 ?        ?        ?              ?        
1 1 1 -6  9  6  o 94.25288 5.698758  27.18942       3.070824  28.73212       3.880240  24.60378       5.023448  97.94278 6.624298 90.56300 9.274807 7.379784       11.39752 
1 1 1 -6  9  7  o 28.90478 6.793703  1.479445       1.741341  4.515635       2.310570  -2.512182      2.649291  38.09729 10.01048 19.71227 9.187380 18.38502       13.58741 
1 1 1 -6  9  8  o 396.6778 10.65472  477.0659       23.88706  480.8500       29.40114  469.7179       40.97082  399.6612 12.30059 393.6943 17.40080 5.966919       21.30944 
1 1 1 -6  9  9  o 210.5012 8.276667  132.9486       10.41973  132.9486       10.41973  0.000000       0.000000  210.5012 8.276667 ?        ?        ?              ?        
1 1 1 -6  9  10 o 241.8024 12.18285  176.2599       17.61796  176.2599       17.61796  0.000000       0.000000  241.8024 12.18285 ?        ?        ?              ?        
1 1 1 -6  9  11 o 105.1984 9.729135  33.28348       6.121105  33.28348       6.121105  0.000000       0.000000  105.1984 9.729135 ?        ?        ?              ?        
1 1 1 -6  9  12 o 165.1497 10.31271  82.15192       10.18583  82.15192       10.18583  0.000000       0.000000  165.1497 10.31271 ?        ?        ?              ?        
1 1 1 -6  9  13 o 102.7756 6.907020  31.70269       4.245481  31.70269       4.245481  0.000000       0.000000  102.7756 6.907020 ?        ?        ?              ?        
1 1 1 -6  9  14 o 213.4281 11.55686  137.8271       14.75155  137.8271       14.75155  0.000000       0.000000  213.4281 11.55686 ?        ?        ?              ?        
1 1 1 -6  9  15 o 187.9146 7.443192  106.1952       8.365001  106.1952       8.365001  0.000000       0.000000  187.9146 7.443192 ?        ?        ?              ?        
1 1 1 -6  9  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  9  17 o 158.5298 17.92496  78.45383       16.99477  78.45383       16.99477  0.000000       0.000000  158.5298 17.92496 ?        ?        ?              ?        
1 1 1 -6  9  18 o 295.1174 14.42781  268.8313       25.46487  268.8313       25.46487  0.000000       0.000000  295.1174 14.42781 ?        ?        ?              ?        
1 1 1 -6  9  19 o 228.6932 12.34413  160.5232       16.88341  160.5232       16.88341  0.000000       0.000000  228.6932 12.34413 ?        ?        ?              ?        
1 1 1 -6  9  20 o 159.6709 10.76439  77.94576       10.27925  77.94576       10.27925  0.000000       0.000000  159.6709 10.76439 ?        ?        ?              ?        
1 1 1 -6  9  21 o 171.2377 10.97068  89.95618       11.23516  89.95618       11.23516  0.000000       0.000000  171.2377 10.97068 ?        ?        ?              ?        
1 1 1 -6  9  22 o 36.76926 13.82323  3.275647       4.126150  3.275647       4.126150  0.000000       0.000000  36.76926 13.82323 ?        ?        ?              ?        
1 1 1 -6  9  23 f 256.2055 13.83369  206.1521       21.19693  206.1521       21.19693  0.000000       0.000000  256.2055 13.83369 ?        ?        ?              ?        
1 1 1 -6  9  24 o 238.5270 13.44710  178.9513       19.18281  178.9513       19.18281  0.000000       0.000000  238.5270 13.44710 ?        ?        ?              ?        
1 1 1 -6  9  25 o 118.8619 11.83658  44.14179       8.414248  44.14179       8.414248  0.000000       0.000000  118.8619 11.83658 ?        ?        ?              ?        
1 1 1 -6  9  26 o 161.4782 12.09120  82.21342       11.67695  82.21342       11.67695  0.000000       0.000000  161.4782 12.09120 ?        ?        ?              ?        
1 1 1 -6  9  27 o 33.15936 14.62653  -0.5855339     5.666064  -0.5855339     5.666064  0.000000       0.000000  33.15936 14.62653 ?        ?        ?              ?        
1 1 1 -6  9  28 o 213.1750 13.57996  150.0305       17.31335  150.0305       17.31335  0.000000       0.000000  213.1750 13.57996 ?        ?        ?              ?        
1 1 1 -6  9  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  9  30 o 27.41555 13.19354  -6.552329      6.374239  -6.552329      6.374239  0.000000       0.000000  27.41555 13.19354 ?        ?        ?              ?        
1 1 1 -6  9  31 f 82.81593 14.83544  26.02971       7.077992  26.02971       7.077992  0.000000       0.000000  82.81593 14.83544 ?        ?        ?              ?        
1 1 1 -6  10 1  o 355.9977 16.15157  383.3354       34.38810  0.000000       0.000000  383.3354       34.38810  ?        ?        355.9977 16.15157 ?              ?        
1 1 1 -6  10 2  o 290.3634 9.917416  254.0761       17.21061  267.3166       24.75100  241.6809       23.94782  297.7024 13.90158 283.0244 14.14803 14.67801       19.83483 
1 1 1 -6  10 3  o 384.1893 12.20181  447.3091       28.03183  455.6584       40.05532  439.2950       39.24315  387.6961 17.27518 380.6826 17.23672 7.013519       24.40361 
1 1 1 -6  10 4  o 206.4747 8.158679  128.3939       10.05369  126.6713       14.64426  129.9296       13.82704  205.1176 11.93763 207.8318 11.12426 -2.714127      16.31736 
1 1 1 -6  10 5  f 127.6509 5.919446  50.12414       4.310297  53.48122       5.449702  44.51563       7.043944  133.5777 6.821696 121.7241 9.675941 11.85367       11.83889 
1 1 1 -6  10 6  o 209.3062 7.857044  131.8511       9.833340  135.5893       13.99159  128.2026       13.82283  212.2483 11.02241 206.3642 11.19996 5.884094       15.71409 
1 1 1 -6  10 7  o 181.7406 6.630526  101.5496       6.841172  107.2304       8.574244  91.59769       11.34855  189.0539 7.583400 174.4274 10.87877 14.62650       13.26105 
1 1 1 -6  10 8  o 124.1354 6.627844  46.39796       4.886745  45.72298       7.324800  46.93935       6.560070  123.2793 9.934808 124.9915 8.775699 -1.712234      13.25569 
1 1 1 -6  10 9  o 246.5910 7.338153  181.7655       10.30639  178.6818       12.71136  187.6828       17.60813  243.8226 8.717090 249.3594 11.80705 -5.536728      14.67631 
1 1 1 -6  10 10 o 199.7117 6.723443  121.2471       7.714251  124.5320       9.724401  115.6706       12.67027  203.5919 7.986491 195.8314 10.81826 7.760559       13.44689 
1 1 1 -6  10 11 o 324.7956 10.74734  318.4560       20.87650  318.4560       20.87650  0.000000       0.000000  324.7956 10.74734 ?        ?        ?              ?        
1 1 1 -6  10 12 o 259.0399 13.25156  203.9128       20.52958  203.9128       20.52958  0.000000       0.000000  259.0399 13.25156 ?        ?        ?              ?        
1 1 1 -6  10 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  10 14 o 231.9657 11.69371  163.5194       16.22267  163.5194       16.22267  0.000000       0.000000  231.9657 11.69371 ?        ?        ?              ?        
1 1 1 -6  10 15 o 128.0726 9.183128  49.60466       7.033854  49.60466       7.033854  0.000000       0.000000  128.0726 9.183128 ?        ?        ?              ?        
1 1 1 -6  10 16 o 317.3172 15.02210  311.3216       28.50825  311.3216       28.50825  0.000000       0.000000  317.3172 15.02210 ?        ?        ?              ?        
1 1 1 -6  10 17 o 53.64126 12.08622  9.148286       3.784385  9.148286       3.784385  0.000000       0.000000  53.64126 12.08622 ?        ?        ?              ?        
1 1 1 -6  10 18 f 54.44409 6.161149  8.925902       2.006129  8.925902       2.006129  0.000000       0.000000  54.44409 6.161149 ?        ?        ?              ?        
1 1 1 -6  10 19 o 90.92349 10.50581  25.27849       5.712840  25.27849       5.712840  0.000000       0.000000  90.92349 10.50581 ?        ?        ?              ?        
1 1 1 -6  10 20 o 63.22670 12.90781  12.81223       4.715765  12.81223       4.715765  0.000000       0.000000  63.22670 12.90781 ?        ?        ?              ?        
1 1 1 -6  10 21 o 223.5803 12.46732  155.2372       16.67067  155.2372       16.67067  0.000000       0.000000  223.5803 12.46732 ?        ?        ?              ?        
1 1 1 -6  10 22 o 64.20575 13.54289  13.36905       5.036714  13.36905       5.036714  0.000000       0.000000  64.20575 13.54289 ?        ?        ?              ?        
1 1 1 -6  10 23 o 380.9252 18.77215  478.8044       42.76614  478.8044       42.76614  0.000000       0.000000  380.9252 18.77215 ?        ?        ?              ?        
1 1 1 -6  10 24 o 147.8405 11.93339  68.41859       10.55124  68.41859       10.55124  0.000000       0.000000  147.8405 11.93339 ?        ?        ?              ?        
1 1 1 -6  10 25 f 79.18433 15.24165  20.93461       6.956046  20.93461       6.956046  0.000000       0.000000  79.18433 15.24165 ?        ?        ?              ?        
1 1 1 -6  10 26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  10 27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  10 28 o 62.01425 17.34158  14.57490       6.682793  14.57490       6.682793  0.000000       0.000000  62.01425 17.34158 ?        ?        ?              ?        
1 1 1 -6  10 29 o 149.3956 13.38376  78.01571       11.95810  78.01571       11.95810  0.000000       0.000000  149.3956 13.38376 ?        ?        ?              ?        
1 1 1 -6  10 30 o 66.76875 19.01385  19.80217       7.958323  19.80217       7.958323  0.000000       0.000000  66.76875 19.01385 ?        ?        ?              ?        
1 1 1 -6  11 1  o 179.2522 11.68865  96.91531       12.53069  96.91531       12.53069  0.000000       0.000000  179.2522 11.68865 ?        ?        ?              ?        
1 1 1 -6  11 2  o 230.6920 12.74819  160.8058       17.58844  160.8058       17.58844  0.000000       0.000000  230.6920 12.74819 ?        ?        ?              ?        
1 1 1 -6  11 3  o 184.9074 7.196083  102.7695       7.936378  100.7542       10.78833  105.1465       11.71650  182.9735 9.858703 186.8414 10.48525 -3.867844      14.39217 
1 1 1 -6  11 4  o 200.2514 7.795034  120.9031       9.334688  118.7054       13.16685  123.1238       13.23590  198.4111 11.09608 202.0917 10.95112 -3.680649      15.59007 
1 1 1 -6  11 5  o 62.23419 7.721730  12.37894       2.695186  14.22583       3.515904  9.747118       4.197057  68.79498 8.545431 55.67341 12.86375 13.12156       15.44346 
1 1 1 -6  11 6  o 94.50722 5.904417  26.84614       3.306627  26.83534       4.389305  26.86030       5.028063  94.51846 7.764845 94.49596 8.896950 0.2249908E-01  11.80883 
1 1 1 -6  11 7  o 193.8954 6.785887  114.9492       7.483923  119.0933       9.345409  107.5399       12.49580  199.0754 7.849362 188.7153 11.07161 10.36012       13.57177 
1 1 1 -6  11 8  o 150.8983 6.460223  72.05427       5.492986  82.20280       7.030982  56.15701       8.799862  165.4405 7.106044 136.3561 10.79083 29.08438       12.92045 
1 1 1 -6  11 9  o 171.2868 7.456214  88.45235       7.579488  90.22843       11.50052  87.08852       10.07785  172.7015 11.13461 169.8720 9.919724 2.829483       14.91243 
1 1 1 -6  11 10 o 248.7482 13.09934  188.3052       19.48748  188.3052       19.48748  0.000000       0.000000  248.7482 13.09934 ?        ?        ?              ?        
1 1 1 -6  11 11 o 242.7462 9.003800  177.8359       13.07148  177.8359       13.07148  0.000000       0.000000  242.7462 9.003800 ?        ?        ?              ?        
1 1 1 -6  11 12 o 59.35935 8.617064  10.63534       3.059108  10.63534       3.059108  0.000000       0.000000  59.35935 8.617064 ?        ?        ?              ?        
1 1 1 -6  11 13 o 73.65374 11.20105  16.50624       4.934007  16.50624       4.934007  0.000000       0.000000  73.65374 11.20105 ?        ?        ?              ?        
1 1 1 -6  11 14 o 193.8322 8.020815  113.4579       9.298023  113.4579       9.298023  0.000000       0.000000  193.8322 8.020815 ?        ?        ?              ?        
1 1 1 -6  11 15 o 226.1807 12.18797  156.7911       16.48668  156.7911       16.48668  0.000000       0.000000  226.1807 12.18797 ?        ?        ?              ?        
1 1 1 -6  11 16 o 54.35978 14.08239  9.494062       4.615146  9.494062       4.615146  0.000000       0.000000  54.35978 14.08239 ?        ?        ?              ?        
1 1 1 -6  11 17 o 85.24287 7.440964  21.97032       3.793443  21.97032       3.793443  0.000000       0.000000  85.24287 7.440964 ?        ?        ?              ?        
1 1 1 -6  11 18 o 95.70713 9.930753  27.98455       5.684245  27.98455       5.684245  0.000000       0.000000  95.70713 9.930753 ?        ?        ?              ?        
1 1 1 -6  11 19 o 53.05905 5.825969  8.486997       1.848732  8.486997       1.848732  0.000000       0.000000  53.05905 5.825969 ?        ?        ?              ?        
1 1 1 -6  11 20 o 124.9641 10.57076  48.05628       7.900200  48.05628       7.900200  0.000000       0.000000  124.9641 10.57076 ?        ?        ?              ?        
1 1 1 -6  11 21 o 197.1093 11.79898  120.7360       13.90907  120.7360       13.90907  0.000000       0.000000  197.1093 11.79898 ?        ?        ?              ?        
1 1 1 -6  11 22 o 131.2700 10.91464  53.41553       8.568826  53.41553       8.568826  0.000000       0.000000  131.2700 10.91464 ?        ?        ?              ?        
1 1 1 -6  11 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  11 24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  11 25 o 58.06403 17.24330  11.88740       6.423290  11.88740       6.423290  0.000000       0.000000  58.06403 17.24330 ?        ?        ?              ?        
1 1 1 -6  11 26 o 69.39323 16.35569  17.24553       6.676834  17.24553       6.676834  0.000000       0.000000  69.39323 16.35569 ?        ?        ?              ?        
1 1 1 -6  11 27 o 58.93631 17.54716  13.36024       6.645360  13.36024       6.645360  0.000000       0.000000  58.93631 17.54716 ?        ?        ?              ?        
1 1 1 -6  11 28 o 70.13447 16.77862  19.23006       6.943330  19.23006       6.943330  0.000000       0.000000  70.13447 16.77862 ?        ?        ?              ?        
1 1 1 -6  12 1  o 97.37994 6.153750  28.04208       3.495044  26.38759       4.418932  30.80618       5.711667  93.67231 7.887871 101.0876 9.447541 -7.415260      12.30750 
1 1 1 -6  12 2  o 147.0387 6.657245  68.23326       5.481085  75.70406       6.895829  55.41560       9.032499  158.7241 7.264359 135.3533 11.15817 23.37086       13.31449 
1 1 1 -6  12 3  o 267.9477 8.146461  217.4142       12.37825  217.4617       15.26106  217.3227       21.16278  268.5229 9.502920 267.3725 13.23457 1.150421       16.29292 
1 1 1 -6  12 4  o 134.4473 7.411169  54.34401       5.959162  54.34401       5.959162  0.000000       0.000000  134.4473 7.411169 ?        ?        ?              ?        
1 1 1 -6  12 5  o 134.7440 11.26947  54.99752       9.081532  54.99752       9.081532  0.000000       0.000000  134.7440 11.26947 ?        ?        ?              ?        
1 1 1 -6  12 6  f 250.6158 12.54260  191.0012       18.79932  0.000000       0.000000  191.0012       18.79932  ?        ?        250.6158 12.54260 ?              ?        
1 1 1 -6  12 7  o 31.69157 8.287571  2.444242       2.069910  0.7322354      3.693988  3.227826       2.499110  30.10891 12.49244 33.27423 10.89377 -3.165327      16.57514 
1 1 1 -6  12 8  o 91.01114 5.663382  24.06805       3.021011  20.58557       3.834738  29.76522       4.904798  82.66657 7.756387 99.35570 8.254333 -16.68913      11.32676 
1 1 1 -6  12 9  o 177.1034 7.766644  94.53680       8.226337  94.53680       8.226337  0.000000       0.000000  177.1034 7.766644 ?        ?        ?              ?        
1 1 1 -6  12 10 o 30.93958 12.61815  1.169079       3.684861  1.169079       3.684861  0.000000       0.000000  30.93958 12.61815 ?        ?        ?              ?        
1 1 1 -6  12 11 o 207.5566 8.364018  130.1929       10.38240  130.1929       10.38240  0.000000       0.000000  207.5566 8.364018 ?        ?        ?              ?        
1 1 1 -6  12 12 o 37.09848 13.20039  3.695440       3.685445  3.695440       3.685445  0.000000       0.000000  37.09848 13.20039 ?        ?        ?              ?        
1 1 1 -6  12 13 o 75.04443 7.960289  17.02820       3.572676  17.02820       3.572676  0.000000       0.000000  75.04443 7.960289 ?        ?        ?              ?        
1 1 1 -6  12 14 o 103.1038 7.341305  32.11347       4.526832  32.11347       4.526832  0.000000       0.000000  103.1038 7.341305 ?        ?        ?              ?        
1 1 1 -6  12 15 o 54.02809 14.01861  9.412753       4.568695  9.412753       4.568695  0.000000       0.000000  54.02809 14.01861 ?        ?        ?              ?        
1 1 1 -6  12 16 o 94.31326 9.343657  27.11430       5.270307  27.11430       5.270307  0.000000       0.000000  94.31326 9.343657 ?        ?        ?              ?        
1 1 1 -6  12 17 o 176.4108 11.18585  95.85142       11.80159  95.85142       11.80159  0.000000       0.000000  176.4108 11.18585 ?        ?        ?              ?        
1 1 1 -6  12 18 o 83.20574 11.42084  21.40053       5.683263  21.40053       5.683263  0.000000       0.000000  83.20574 11.42084 ?        ?        ?              ?        
1 1 1 -6  12 19 o 105.8591 7.688638  34.05925       4.867701  34.05925       4.867701  0.000000       0.000000  105.8591 7.688638 ?        ?        ?              ?        
1 1 1 -6  12 20 o 124.4293 14.72833  49.30136       10.96030  49.30136       10.96030  0.000000       0.000000  124.4293 14.72833 ?        ?        ?              ?        
1 1 1 -6  12 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  12 22 o 35.36058 14.95001  1.107578       5.443794  1.107578       5.443794  0.000000       0.000000  35.36058 14.95001 ?        ?        ?              ?        
1 1 1 -6  12 23 o 37.17877 15.29500  2.311954       5.473234  2.311954       5.473234  0.000000       0.000000  37.17877 15.29500 ?        ?        ?              ?        
1 1 1 -6  12 24 o 142.7871 12.60536  66.16269       10.76442  66.16269       10.76442  0.000000       0.000000  142.7871 12.60536 ?        ?        ?              ?        
1 1 1 -6  12 25 o 60.85070 17.17924  13.72947       6.525787  13.72947       6.525787  0.000000       0.000000  60.85070 17.17924 ?        ?        ?              ?        
1 1 1 -6  12 26 o 37.96399 15.27531  3.873353       5.318061  3.873353       5.318061  0.000000       0.000000  37.96399 15.27531 ?        ?        ?              ?        
1 1 1 -6  12 27 o 87.77323 14.36871  27.96810       7.542691  27.96810       7.542691  0.000000       0.000000  87.77323 14.36871 ?        ?        ?              ?        
1 1 1 -6  13 1  o 181.4174 8.296821  101.0961       8.905051  92.38372       13.22889  108.3152       12.04192  173.9232 12.71802 188.9115 10.65837 -14.98825      16.59364 
1 1 1 -6  13 2  o 83.21822 8.800236  21.85097       4.031644  20.01256       6.730836  22.87961       5.034752  79.50618 14.69674 86.93027 9.684134 -7.424088      17.60047 
1 1 1 -6  13 3  o 93.07442 7.682879  25.68807       4.194676  29.52908       6.774853  23.30024       5.341700  98.49243 11.50140 87.65639 10.18942 10.83604       15.36576 
1 1 1 -6  13 4  o 111.2402 5.965479  36.87934       3.872103  35.24345       4.912635  39.56260       6.291717  108.1293 7.596699 114.3511 9.199888 -6.221817      11.93096 
1 1 1 -6  13 5  o 148.8887 6.154140  65.63828       5.309047  61.78925       6.640764  72.45556       8.837879  143.1289 7.757902 154.6485 9.555559 -11.51953      12.30828 
1 1 1 -6  13 6  o 154.0906 6.483902  74.31689       5.692686  81.58397       7.267008  62.77425       9.158593  164.5064 7.386293 143.6748 10.65864 20.83157       12.96780 
1 1 1 -6  13 7  o 107.0731 7.784027  34.60629       4.984609  34.60629       4.984609  0.000000       0.000000  107.0731 7.784027 ?        ?        ?              ?        
1 1 1 -6  13 8  o 65.00242 8.774900  12.79355       3.411285  12.79355       3.411285  0.000000       0.000000  65.00242 8.774900 ?        ?        ?              ?        
1 1 1 -6  13 9  o 148.5738 10.28528  67.20526       9.139132  67.20526       9.139132  0.000000       0.000000  148.5738 10.28528 ?        ?        ?              ?        
1 1 1 -6  13 10 o 34.22207 11.30241  3.433407       2.687951  3.433407       2.687951  0.000000       0.000000  34.22207 11.30241 ?        ?        ?              ?        
1 1 1 -6  13 11 o 139.7484 7.452177  59.02144       6.228397  59.02144       6.228397  0.000000       0.000000  139.7484 7.452177 ?        ?        ?              ?        
1 1 1 -6  13 12 o 77.43032 8.139052  18.17044       3.769044  18.17044       3.769044  0.000000       0.000000  77.43032 8.139052 ?        ?        ?              ?        
1 1 1 -6  13 13 o 57.63227 9.303103  10.11904       3.206564  10.11904       3.206564  0.000000       0.000000  57.63227 9.303103 ?        ?        ?              ?        
1 1 1 -6  13 14 o 169.3155 7.898891  86.96614       7.998511  86.96614       7.998511  0.000000       0.000000  169.3155 7.898891 ?        ?        ?              ?        
1 1 1 -6  13 15 o 53.33470 10.69361  9.036356       3.292250  9.036356       3.292250  0.000000       0.000000  53.33470 10.69361 ?        ?        ?              ?        
1 1 1 -6  13 16 o 86.05135 11.59484  22.92772       5.967177  22.92772       5.967177  0.000000       0.000000  86.05135 11.59484 ?        ?        ?              ?        
1 1 1 -6  13 17 o 161.4879 11.20511  80.73064       10.82188  80.73064       10.82188  0.000000       0.000000  161.4879 11.20511 ?        ?        ?              ?        
1 1 1 -6  13 18 o 107.0947 10.76079  35.48991       6.892210  35.48991       6.892210  0.000000       0.000000  107.0947 10.76079 ?        ?        ?              ?        
1 1 1 -6  13 19 o 123.7759 8.091326  46.80042       5.989660  46.80042       5.989660  0.000000       0.000000  123.7759 8.091326 ?        ?        ?              ?        
1 1 1 -6  13 20 f 128.3333 11.73131  51.75864       9.003929  51.75864       9.003929  0.000000       0.000000  128.3333 11.73131 ?        ?        ?              ?        
1 1 1 -6  13 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  13 22 o 69.79675 16.17890  17.01243       6.621791  17.01243       6.621791  0.000000       0.000000  69.79675 16.17890 ?        ?        ?              ?        
1 1 1 -6  13 23 o 50.90545 15.83922  9.145207       5.335926  9.145207       5.335926  0.000000       0.000000  50.90545 15.83922 ?        ?        ?              ?        
1 1 1 -6  13 24 o 108.3212 13.36022  39.86513       8.655125  39.86513       8.655125  0.000000       0.000000  108.3212 13.36022 ?        ?        ?              ?        
1 1 1 -6  13 25 o 33.69274 14.66512  1.310948       5.528469  1.310948       5.528469  0.000000       0.000000  33.69274 14.66512 ?        ?        ?              ?        
1 1 1 -6  13 26 f 104.4459 14.06148  39.90118       8.783522  39.90118       8.783522  0.000000       0.000000  104.4459 14.06148 ?        ?        ?              ?        
1 1 1 -6  14 1  o 116.2129 6.463017  42.45628       4.260644  46.64421       5.414320  35.64519       6.904823  124.3187 7.282176 108.1071 10.67952 16.21155       12.92603 
1 1 1 -6  14 2  o 74.78281 9.321048  17.94172       3.790459  16.30534       6.533557  18.77192       4.653680  71.01043 15.79270 78.55518 9.905478 -7.544754      18.64210 
1 1 1 -6  14 3  o 122.1066 6.191667  45.33147       4.391399  45.78280       5.599029  44.61007       7.078753  123.1012 7.605085 121.1119 9.772903 1.989304       12.38333 
1 1 1 -6  14 4  o 54.65489 7.672328  9.434636       2.442817  10.73716       3.336189  7.929127       3.586732  59.44777 9.383583 49.86201 12.14112 9.585758       15.34466 
1 1 1 -6  14 5  o 39.33239 7.742252  4.975544       1.902653  5.755486       2.452034  3.795357       3.016275  42.66164 9.814639 36.00314 11.97676 6.658504       15.48450 
1 1 1 -6  14 6  o 41.39691 11.62791  5.406284       2.997603  5.406284       2.997603  0.000000       0.000000  41.39691 11.62791 ?        ?        ?              ?        
1 1 1 -6  14 7  o 80.66149 10.90236  19.91562       5.259364  19.91562       5.259364  0.000000       0.000000  80.66149 10.90236 ?        ?        ?              ?        
1 1 1 -6  14 8  o 44.37915 11.80020  6.271698       3.186073  6.271698       3.186073  0.000000       0.000000  44.37915 11.80020 ?        ?        ?              ?        
1 1 1 -6  14 9  o 162.7641 7.753829  80.24751       7.547813  80.24751       7.547813  0.000000       0.000000  162.7641 7.753829 ?        ?        ?              ?        
1 1 1 -6  14 10 o 90.86562 7.847895  25.03334       4.264804  25.03334       4.264804  0.000000       0.000000  90.86562 7.847895 ?        ?        ?              ?        
1 1 1 -6  14 11 f 83.07190 11.37244  21.26880       5.650075  21.26880       5.650075  0.000000       0.000000  83.07190 11.37244 ?        ?        ?              ?        
1 1 1 -6  14 12 o 176.3039 11.16182  95.83855       11.76910  95.83855       11.76910  0.000000       0.000000  176.3039 11.16182 ?        ?        ?              ?        
1 1 1 -6  14 13 o 57.04026 14.66954  10.65445       5.032556  10.65445       5.032556  0.000000       0.000000  57.04026 14.66954 ?        ?        ?              ?        
1 1 1 -6  14 14 o 109.7818 11.21674  37.29173       7.364505  37.29173       7.364505  0.000000       0.000000  109.7818 11.21674 ?        ?        ?              ?        
1 1 1 -6  14 15 o 67.98725 12.98728  14.91784       5.088146  14.91784       5.088146  0.000000       0.000000  67.98725 12.98728 ?        ?        ?              ?        
1 1 1 -6  14 16 o 55.98546 11.21206  10.05169       3.623206  10.05169       3.623206  0.000000       0.000000  55.98546 11.21206 ?        ?        ?              ?        
1 1 1 -6  14 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  14 18 o 75.35477 9.235892  17.53166       4.162324  17.53166       4.162324  0.000000       0.000000  75.35477 9.235892 ?        ?        ?              ?        
1 1 1 -6  14 19 o 43.63448 12.07509  6.248576       3.257924  6.248576       3.257924  0.000000       0.000000  43.63448 12.07509 ?        ?        ?              ?        
1 1 1 -6  14 20 o 93.68059 8.363744  27.17412       4.685939  27.17412       4.685939  0.000000       0.000000  93.68059 8.363744 ?        ?        ?              ?        
1 1 1 -6  14 21 o 144.2927 12.38546  68.03132       10.68815  68.03132       10.68815  0.000000       0.000000  144.2927 12.38546 ?        ?        ?              ?        
1 1 1 -6  14 22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  14 23 o 33.26358 14.66759  0.6431124      5.693242  0.6431124      5.693242  0.000000       0.000000  33.26358 14.66759 ?        ?        ?              ?        
1 1 1 -6  14 24 o 41.28390 16.06735  5.989410       5.704970  5.989410       5.704970  0.000000       0.000000  41.28390 16.06735 ?        ?        ?              ?        
1 1 1 -6  15 1  o 112.1882 6.567834  37.89571       4.379930  33.63362       5.834535  43.39867       6.629689  105.0490 9.286843 119.3275 9.289796 -14.27856      13.13567 
1 1 1 -6  15 2  o 85.28432 7.354205  22.04274       3.719168  26.50762       5.551865  18.40792       5.009279  93.11900 9.969062 77.44964 10.81458 15.66936       14.70841 
1 1 1 -6  15 3  o 83.52208 8.576732  20.91496       4.177564  24.45480       6.885298  18.85264       5.255440  88.75394 12.97146 78.29021 11.22420 10.46374       17.15346 
1 1 1 -6  15 4  o 152.4669 6.396198  71.05688       5.687726  71.91975       7.307862  69.73109       9.058477  153.9698 7.936123 150.9640 10.03311 3.005875       12.79240 
1 1 1 -6  15 5  o 129.3265 6.114585  51.84343       4.540446  54.70301       5.771448  47.19931       7.355034  134.4414 7.178033 124.2117 9.900931 10.22975       12.22917 
1 1 1 -6  15 6  o 80.53978 7.559728  19.66410       3.641354  19.66410       3.641354  0.000000       0.000000  80.53978 7.559728 ?        ?        ?              ?        
1 1 1 -6  15 7  o 77.18974 8.502734  18.13650       3.925224  18.13650       3.925224  0.000000       0.000000  77.18974 8.502734 ?        ?        ?              ?        
1 1 1 -6  15 8  o 62.67839 9.359232  12.01073       3.508361  12.01073       3.508361  0.000000       0.000000  62.67839 9.359232 ?        ?        ?              ?        
1 1 1 -6  15 9  o 93.63229 8.007676  26.66035       4.484133  26.66035       4.484133  0.000000       0.000000  93.63229 8.007676 ?        ?        ?              ?        
1 1 1 -6  15 10 o 87.46185 12.98417  23.93115       6.791708  23.93115       6.791708  0.000000       0.000000  87.46185 12.98417 ?        ?        ?              ?        
1 1 1 -6  15 11 o 148.1067 11.39745  68.01764       10.09552  68.01764       10.09552  0.000000       0.000000  148.1067 11.39745 ?        ?        ?              ?        
1 1 1 -6  15 12 o 121.0483 7.799158  44.60938       5.646155  44.60938       5.646155  0.000000       0.000000  121.0483 7.799158 ?        ?        ?              ?        
1 1 1 -6  15 13 o 183.9552 11.87055  105.6864       13.05959  105.6864       13.05959  0.000000       0.000000  183.9552 11.87055 ?        ?        ?              ?        
1 1 1 -6  15 14 o 38.82398 15.36994  3.166211       5.297352  3.166211       5.297352  0.000000       0.000000  38.82398 15.36994 ?        ?        ?              ?        
1 1 1 -6  15 15 o 187.8940 8.640086  108.4916       9.709065  108.4916       9.709065  0.000000       0.000000  187.8940 8.640086 ?        ?        ?              ?        
1 1 1 -6  15 16 o 35.99053 12.14511  3.924556       3.101098  3.924556       3.101098  0.000000       0.000000  35.99053 12.14511 ?        ?        ?              ?        
1 1 1 -6  15 17 o 129.9514 8.142083  52.06423       6.327947  52.06423       6.327947  0.000000       0.000000  129.9514 8.142083 ?        ?        ?              ?        
1 1 1 -6  15 18 o 95.45179 8.766867  28.37262       5.004663  28.37262       5.004663  0.000000       0.000000  95.45179 8.766867 ?        ?        ?              ?        
1 1 1 -6  15 19 o 74.20181 10.32161  17.57513       4.580452  17.57513       4.580452  0.000000       0.000000  74.20181 10.32161 ?        ?        ?              ?        
1 1 1 -6  15 20 o 27.35519 11.53722  0.8203366      3.229361  0.8203366      3.229361  0.000000       0.000000  27.35519 11.53722 ?        ?        ?              ?        
1 1 1 -6  15 21 o 82.24660 9.154682  21.76270       4.503058  21.76270       4.503058  0.000000       0.000000  82.24660 9.154682 ?        ?        ?              ?        
1 1 1 -6  15 22 o 59.09775 17.36599  14.41642       6.543780  14.41642       6.543780  0.000000       0.000000  59.09775 17.36599 ?        ?        ?              ?        
1 1 1 -6  16 1  o 88.02850 6.637895  23.61339       3.437602  23.08595       4.455558  24.38911       5.403407  86.99436 8.563765 89.06265 10.14439 -2.068291      13.27579 
1 1 1 -6  16 2  o 142.0466 7.967662  61.39169       6.768743  61.39169       6.768743  0.000000       0.000000  142.0466 7.967662 ?        ?        ?              ?        
1 1 1 -6  16 3  o 66.86718 9.651011  13.71641       3.859510  13.71641       3.859510  0.000000       0.000000  66.86718 9.651011 ?        ?        ?              ?        
1 1 1 -6  16 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  16 5  o 69.57492 12.84021  15.57051       5.145998  15.57051       5.145998  0.000000       0.000000  69.57492 12.84021 ?        ?        ?              ?        
1 1 1 -6  16 6  o 182.0597 8.280658  101.0973       9.016228  101.0973       9.016228  0.000000       0.000000  182.0597 8.280658 ?        ?        ?              ?        
1 1 1 -6  16 7  f 148.1729 11.73669  68.36222       10.40066  68.36222       10.40066  0.000000       0.000000  148.1729 11.73669 ?        ?        ?              ?        
1 1 1 -6  16 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  16 9  o 19.94465 9.406425  -3.108287      2.920606  -3.108287      2.920606  0.000000       0.000000  19.94465 9.406425 ?        ?        ?              ?        
1 1 1 -6  16 10 o 111.6302 8.677854  38.21893       5.793489  38.21893       5.793489  0.000000       0.000000  111.6302 8.677854 ?        ?        ?              ?        
1 1 1 -6  16 11 o 30.24704 12.67490  0.8218902      3.857130  0.8218902      3.857130  0.000000       0.000000  30.24704 12.67490 ?        ?        ?              ?        
1 1 1 -6  16 12 o 53.78637 16.80307  9.736421       5.998294  9.736421       5.998294  0.000000       0.000000  53.78637 16.80307 ?        ?        ?              ?        
1 1 1 -6  16 13 o 29.14077 12.27208  0.6943961      3.645113  0.6943961      3.645113  0.000000       0.000000  29.14077 12.27208 ?        ?        ?              ?        
1 1 1 -6  16 14 o 66.20763 10.85819  13.84259       4.299438  13.84259       4.299438  0.000000       0.000000  66.20763 10.85819 ?        ?        ?              ?        
1 1 1 -6  16 15 o 103.3803 8.906045  33.31363       5.506414  33.31363       5.506414  0.000000       0.000000  103.3803 8.906045 ?        ?        ?              ?        
1 1 1 -6  16 16 o 114.1560 12.51660  42.70325       8.545384  42.70325       8.545384  0.000000       0.000000  114.1560 12.51660 ?        ?        ?              ?        
1 1 1 -6  16 17 o 63.58687 16.53598  14.93573       6.347494  14.93573       6.347494  0.000000       0.000000  63.58687 16.53598 ?        ?        ?              ?        
1 1 1 -6  16 18 o 89.03606 13.94448  27.53975       7.425311  27.53975       7.425311  0.000000       0.000000  89.03606 13.94448 ?        ?        ?              ?        
1 1 1 -6  16 19 f 58.54554 11.51441  11.83196       3.887981  11.83196       3.887981  0.000000       0.000000  58.54554 11.51441 ?        ?        ?              ?        
1 1 1 -6  16 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  17 1  o 233.3243 7.788829  170.2078       10.41419  171.7235       13.04579  167.5453       17.29108  236.1624 9.236623 230.4862 12.54385 5.676285       15.57766 
1 1 1 -6  17 2  o 105.4513 6.772236  35.36497       4.128891  40.80352       5.499521  28.33953       6.250586  115.5379 7.958920 95.36476 10.95939 20.17312       13.54447 
1 1 1 -6  17 3  o 68.60549 16.66255  16.00212       6.768703  16.00212       6.768703  0.000000       0.000000  68.60549 16.66255 ?        ?        ?              ?        
1 1 1 -6  17 4  f 40.08198 15.85702  3.506656       5.634823  3.506656       5.634823  0.000000       0.000000  40.08198 15.85702 ?        ?        ?              ?        
1 1 1 -6  17 5  f 102.8019 8.743812  32.50421       5.375863  32.50421       5.375863  0.000000       0.000000  102.8019 8.743812 ?        ?        ?              ?        
1 1 1 -6  17 6  o 149.3167 8.327065  68.45957       7.436124  68.45957       7.436124  0.000000       0.000000  149.3167 8.327065 ?        ?        ?              ?        
1 1 1 -6  17 7  o 40.25218 15.31616  4.213499       5.102507  4.213499       5.102507  0.000000       0.000000  40.25218 15.31616 ?        ?        ?              ?        
1 1 1 -6  17 8  o 109.3493 8.524909  36.86636       5.575091  36.86636       5.575091  0.000000       0.000000  109.3493 8.524909 ?        ?        ?              ?        
1 1 1 -6  17 9  o 30.13169 12.70833  0.7767002      3.918294  0.7767002      3.918294  0.000000       0.000000  30.13169 12.70833 ?        ?        ?              ?        
1 1 1 -6  17 10 o 96.03941 8.974735  28.67104       5.154867  28.67104       5.154867  0.000000       0.000000  96.03941 8.974735 ?        ?        ?              ?        
1 1 1 -6  17 11 o 110.9214 8.903563  38.34840       5.906434  38.34840       5.906434  0.000000       0.000000  110.9214 8.903563 ?        ?        ?              ?        
1 1 1 -6  17 12 o 82.90495 9.623764  21.67528       4.771684  21.67528       4.771684  0.000000       0.000000  82.90495 9.623764 ?        ?        ?              ?        
1 1 1 -6  17 13 o 135.8021 12.18015  60.53413       9.892489  60.53413       9.892489  0.000000       0.000000  135.8021 12.18015 ?        ?        ?              ?        
1 1 1 -6  17 14 o 114.4461 8.674660  41.36601       5.937448  41.36601       5.937448  0.000000       0.000000  114.4461 8.674660 ?        ?        ?              ?        
1 1 1 -6  17 15 o 30.19064 12.28468  1.862935       3.482650  1.862935       3.482650  0.000000       0.000000  30.19064 12.28468 ?        ?        ?              ?        
1 1 1 -6  17 16 o 25.54418 12.19830  -4.956940      5.219976  -4.956940      5.219976  0.000000       0.000000  25.54418 12.19830 ?        ?        ?              ?        
1 1 1 -6  17 17 o 40.74168 14.86082  5.993785       4.705489  5.993785       4.705489  0.000000       0.000000  40.74168 14.86082 ?        ?        ?              ?        
1 1 1 -6  18 1  o 48.26186 13.81218  7.882251       4.188842  7.882251       4.188842  0.000000       0.000000  48.26186 13.81218 ?        ?        ?              ?        
1 1 1 -6  18 2  o 99.12059 9.123062  30.65780       5.408175  30.65780       5.408175  0.000000       0.000000  99.12059 9.123062 ?        ?        ?              ?        
1 1 1 -6  18 3  o 123.4676 8.914604  47.51551       6.582656  47.51551       6.582656  0.000000       0.000000  123.4676 8.914604 ?        ?        ?              ?        
1 1 1 -6  18 4  o 148.5965 11.81711  71.08717       10.50186  71.08717       10.50186  0.000000       0.000000  148.5965 11.81711 ?        ?        ?              ?        
1 1 1 -6  18 5  o 93.76492 9.820909  27.73488       5.507295  27.73488       5.507295  0.000000       0.000000  93.76492 9.820909 ?        ?        ?              ?        
1 1 1 -6  18 6  o 117.9592 8.623050  43.45364       6.083296  43.45364       6.083296  0.000000       0.000000  117.9592 8.623050 ?        ?        ?              ?        
1 1 1 -6  18 7  o 81.16459 17.24997  23.92749       8.115313  23.92749       8.115313  0.000000       0.000000  81.16459 17.24997 ?        ?        ?              ?        
1 1 1 -6  18 8  o 43.02221 14.35646  6.259752       4.332752  6.259752       4.332752  0.000000       0.000000  43.02221 14.35646 ?        ?        ?              ?        
1 1 1 -6  18 9  o 51.86493 16.79807  9.929489       5.949155  9.929489       5.949155  0.000000       0.000000  51.86493 16.79807 ?        ?        ?              ?        
1 1 1 -6  18 10 o 34.94278 13.18313  3.553658       3.759885  3.553658       3.759885  0.000000       0.000000  34.94278 13.18313 ?        ?        ?              ?        
1 1 1 -6  18 11 o 35.03761 13.31860  3.618372       3.855898  3.618372       3.855898  0.000000       0.000000  35.03761 13.31860 ?        ?        ?              ?        
1 1 1 -6  18 12 o 39.75948 13.22801  5.534845       3.679392  5.534845       3.679392  0.000000       0.000000  39.75948 13.22801 ?        ?        ?              ?        
1 1 1 -6  18 13 o 53.10513 12.58894  10.13028       3.937364  10.13028       3.937364  0.000000       0.000000  53.10513 12.58894 ?        ?        ?              ?        
1 1 1 -6  18 14 o 35.01341 14.41222  3.312103       4.863038  3.312103       4.863038  0.000000       0.000000  35.01341 14.41222 ?        ?        ?              ?        
1 1 1 -6  19 1  o 37.57420 15.02241  3.892198       5.107726  3.892198       5.107726  0.000000       0.000000  37.57420 15.02241 ?        ?        ?              ?        
1 1 1 -6  19 2  o 54.38257 12.87460  10.44338       4.122474  10.44338       4.122474  0.000000       0.000000  54.38257 12.87460 ?        ?        ?              ?        
1 1 1 -6  19 3  o 94.10282 9.426280  28.57670       5.305048  28.57670       5.305048  0.000000       0.000000  94.10282 9.426280 ?        ?        ?              ?        
1 1 1 -6  19 4  o 50.37960 12.89041  9.044295       3.899841  9.044295       3.899841  0.000000       0.000000  50.37960 12.89041 ?        ?        ?              ?        
1 1 1 -6  19 5  o 92.14539 9.478713  27.55235       5.223593  27.55235       5.223593  0.000000       0.000000  92.14539 9.478713 ?        ?        ?              ?        
1 1 1 -6  19 6  o 56.22353 12.69123  11.26403       4.166273  11.26403       4.166273  0.000000       0.000000  56.22353 12.69123 ?        ?        ?              ?        
1 1 1 -6  19 7  o 35.00451 13.27756  3.825329       3.826989  3.825329       3.826989  0.000000       0.000000  35.00451 13.27756 ?        ?        ?              ?        
1 1 1 -6  19 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -6  19 9  o 60.77704 11.76380  13.05877       4.121408  13.05877       4.121408  0.000000       0.000000  60.77704 11.76380 ?        ?        ?              ?        
1 1 1 -5  0  1  o 46.44793 3.530351  6.685176       0.9488910 6.828758       1.299176  6.521004       1.389214  47.08393 4.722664 45.81194 5.248806 -0.000000      0.000000 
1 1 1 -5  0  2  o 532.9711 48.35085  932.5620       146.7293  984.4996       207.5417  880.6594       207.4716  550.2515 65.51759 515.6908 71.12428 -0.000000      0.000000 
1 1 1 -5  0  3  o 147.2306 12.18561  67.69523       10.32983  70.68842       14.60757  64.70119       14.60960  150.7965 16.72297 143.6647 17.72846 -0.000000      0.000000 
1 1 1 -5  0  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  5  o 103.2057 11.56828  33.09103       6.910057  0.000000       0.000000  33.09103       6.910057  103.2057 11.56828 103.2057 11.56828 -0.000000      0.000000 
1 1 1 -5  0  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  12 o 259.3705 12.39590  203.0627       19.12837  0.000000       0.000000  203.0627       19.12837  259.3705 12.39590 259.3705 12.39590 -0.000000      0.000000 
1 1 1 -5  0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  16 o 430.1254 18.75731  559.0367       48.04285  0.000000       0.000000  559.0367       48.04285  430.1254 18.75731 430.1254 18.75731 -0.000000      0.000000 
1 1 1 -5  0  17 o 107.1269 9.328805  35.14100       5.872567  0.000000       0.000000  35.14100       5.872567  107.1269 9.328805 107.1269 9.328805 -0.000000      0.000000 
1 1 1 -5  0  18 o 446.7817 19.57553  605.2358       52.07795  0.000000       0.000000  605.2358       52.07795  446.7817 19.57553 446.7817 19.57553 -0.000000      0.000000 
1 1 1 -5  0  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  22 o 52.62959 16.87145  10.57417       4.683676  0.000000       0.000000  10.57417       4.683676  52.62959 16.87145 52.62959 16.87145 -0.000000      0.000000 
1 1 1 -5  0  23 o 93.31329 11.77209  27.46201       6.285442  0.000000       0.000000  27.46201       6.285442  93.31329 11.77209 93.31329 11.77209 -0.000000      0.000000 
1 1 1 -5  0  24 o 648.9410 28.87952  1344.539       111.5782  0.000000       0.000000  1344.539       111.5782  648.9410 28.87952 648.9410 28.87952 -0.000000      0.000000 
1 1 1 -5  0  25 o 152.3140 11.47076  71.32108       10.31284  0.000000       0.000000  71.32108       10.31284  152.3140 11.47076 152.3140 11.47076 -0.000000      0.000000 
1 1 1 -5  0  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  32 o 94.26375 15.28950  29.93767       7.939473  0.000000       0.000000  29.93767       7.939473  94.26375 15.28950 94.26375 15.28950 -0.000000      0.000000 
1 1 1 -5  0  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  0  35 o 104.0774 18.21253  40.44928       10.29773  0.000000       0.000000  40.44928       10.29773  104.0774 18.21253 104.0774 18.21253 -0.000000      0.000000 
1 1 1 -5  1  1  o 463.9457 27.12688  665.6253       75.24634  683.4671       106.3923  647.7687       106.4365  470.3818 37.81929 457.5096 38.89952 12.87228       54.25377 
1 1 1 -5  1  2  o 187.4312 11.16294  105.6218       11.94705  105.5002       14.83375  105.8463       20.15577  187.4419 13.23238 187.4205 17.98192 0.2139282E-01  22.32589 
1 1 1 -5  1  3  o 563.9656 66.26323  1177.563       210.6887  1507.341       298.3731  849.6101       297.5462  665.1616 75.00430 462.7695 109.2594 202.3921       132.5265 
1 1 1 -5  1  4  o 507.4761 40.53351  841.3327       121.9508  724.8608       172.6455  957.3171       172.2839  469.1344 61.53350 545.8177 52.77773 -76.68335      81.06702 
1 1 1 -5  1  5  o 252.4665 20.09571  195.2160       30.32280  203.2627       42.89610  187.1792       42.86975  257.7906 27.82302 247.1424 29.00397 10.64824       40.19142 
1 1 1 -5  1  6  o 426.3837 51.15128  591.2565       130.4378  0.000000       0.000000  591.2565       130.4378  ?        ?        426.3837 51.15128 ?              ?        
1 1 1 -5  1  7  o 303.6288 34.87809  288.1981       63.33475  0.000000       0.000000  288.1981       63.33475  ?        ?        303.6288 34.87809 ?              ?        
1 1 1 -5  1  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  1  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  1  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  1  11 o 100.5483 7.641521  30.29967       4.595162  0.000000       0.000000  30.29967       4.595162  ?        ?        100.5483 7.641521 ?              ?        
1 1 1 -5  1  12 o 226.3822 7.937111  153.9042       10.74065  160.4284       15.26421  147.5061       15.11603  231.1497 11.04166 221.6147 11.40494 9.535049       15.87422 
1 1 1 -5  1  13 o 506.6016 15.23960  778.5258       46.09980  828.6597       65.21074  728.4404       65.17919  523.1390 20.84278 490.0643 22.23871 33.07468       30.47920 
1 1 1 -5  1  14 o 284.5416 9.382602  243.2859       15.95568  232.7567       22.55426  253.8348       22.57524  278.3491 13.54854 290.7341 12.98345 -12.38504      18.76520 
1 1 1 -5  1  15 o 96.01302 5.920928  27.61766       3.399466  28.08219       4.802365  27.15111       4.812795  96.82394 8.293276 95.20210 8.452877 1.621841       11.84186 
1 1 1 -5  1  16 o 220.5817 8.122933  146.2044       10.69990  154.8574       15.09594  137.4683       15.16822  227.1744 11.11103 213.9891 11.85213 13.18527       16.24587 
1 1 1 -5  1  17 o 193.5112 10.66999  112.4211       12.34856  112.4211       12.34856  0.000000       0.000000  193.5112 10.66999 ?        ?        ?              ?        
1 1 1 -5  1  18 o 193.0808 10.86835  112.0596       12.55015  112.0596       12.55015  0.000000       0.000000  193.0808 10.86835 ?        ?        ?              ?        
1 1 1 -5  1  19 o 122.1395 6.916317  44.83184       5.051188  43.61659       7.086284  46.08712       7.202038  120.4537 9.836764 123.8254 9.725218 -3.371742      13.83263 
1 1 1 -5  1  20 o 292.4950 9.994896  259.2899       17.46557  244.1557       24.55933  274.7761       24.84321  283.7652 14.47142 301.2248 13.79021 -17.45959      19.98979 
1 1 1 -5  1  21 o 135.3210 7.261735  55.27043       5.869506  51.97229       8.285908  58.59227       8.315643  131.2332 10.55723 139.4088 9.973768 -8.175644      14.52347 
1 1 1 -5  1  22 o 282.7236 9.993627  243.9428       16.88815  233.6395       23.79922  254.3932       23.96859  276.6071 14.38644 288.8401 13.87518 -12.23306      19.98725 
1 1 1 -5  1  23 o 340.3743 11.48773  358.0638       23.36160  338.3963       32.88976  378.0905       33.18886  330.6758 16.63076 350.0729 15.85213 -19.39706      22.97547 
1 1 1 -5  1  24 o 281.4427 10.17419  244.3413       17.11956  249.2091       24.08566  239.3710       24.33774  284.4109 14.16009 278.4745 14.61331 5.936462       20.34839 
1 1 1 -5  1  25 o 146.6709 11.26797  65.76289       9.884067  0.000000       0.000000  65.76289       9.884067  ?        ?        146.6709 11.26797 ?              ?        
1 1 1 -5  1  26 o 69.21898 13.69453  15.33932       5.468401  0.000000       0.000000  15.33932       5.468401  ?        ?        69.21898 13.69453 ?              ?        
1 1 1 -5  1  27 o 117.3773 11.58088  42.47673       8.129647  0.000000       0.000000  42.47673       8.129647  ?        ?        117.3773 11.58088 ?              ?        
1 1 1 -5  1  28 o 263.6027 10.37611  219.8930       16.30768  237.3561       22.97289  202.1546       23.15326  274.8246 13.97699 252.3808 15.33944 22.44382       20.75222 
1 1 1 -5  1  29 o 129.8208 11.96984  52.49275       9.293486  0.000000       0.000000  52.49275       9.293486  ?        ?        129.8208 11.96984 ?              ?        
1 1 1 -5  1  30 o 98.70204 9.038252  30.77641       5.317487  31.49916       7.290739  29.95498       7.772480  100.1820 12.16846 97.22211 13.36744 2.959862       18.07650 
1 1 1 -5  1  31 o 173.1393 13.11620  95.93542       13.58158  95.93542       13.58158  0.000000       0.000000  173.1393 13.11620 ?        ?        ?              ?        
1 1 1 -5  1  32 o 130.6607 13.08497  55.61302       10.22502  55.61302       10.22502  0.000000       0.000000  130.6607 13.08497 ?        ?        ?              ?        
1 1 1 -5  1  33 o 67.74906 17.42155  17.18301       7.098479  17.18301       7.098479  0.000000       0.000000  67.74906 17.42155 ?        ?        ?              ?        
1 1 1 -5  1  34 o 127.4857 9.845199  57.41016       7.505916  56.62226       10.59206  58.20491       10.63802  126.4979 14.00074 128.4736 13.84525 -1.975693      19.69040 
1 1 1 -5  2  1  o 858.5310 36.41077  2353.453       186.8406  2445.742       264.5591  2261.618       263.9071  876.3895 50.47535 840.6726 52.49017 35.71686       72.82155 
1 1 1 -5  2  2  o 234.5261 11.51861  165.7235       16.14181  162.7665       23.19519  168.5004       22.47765  232.4564 16.68438 236.5958 15.88538 -4.139389      23.03722 
1 1 1 -5  2  3  o 336.3979 21.03907  342.5348       42.32783  0.000000       0.000000  342.5348       42.32783  ?        ?        336.3979 21.03907 ?              ?        
1 1 1 -5  2  4  o 150.5318 14.94357  68.21038       13.45330  68.21038       13.45330  0.000000       0.000000  150.5318 14.94357 ?        ?        ?              ?        
1 1 1 -5  2  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  2  6  o 400.4284 28.29350  513.0115       66.59876  414.0168       94.87319  609.1845       93.51133  359.5167 44.12433 441.3402 35.42782 -81.82355      56.58699 
1 1 1 -5  2  7  o 33.37126 2.615668  3.331035       0.5220372 3.331035       0.5220372 0.000000       0.000000  33.37126 2.615668 ?        ?        ?              ?        
1 1 1 -5  2  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  2  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  2  10 f 320.8622 19.84863  325.0383       25.92440  328.0147       27.96345  306.8332       69.15753  329.8734 14.17415 311.8511 37.08053 18.02237       39.69726 
1 1 1 -5  2  11 o 398.2565 17.17903  479.3628       40.91737  0.000000       0.000000  479.3628       40.91737  ?        ?        398.2565 17.17903 ?              ?        
1 1 1 -5  2  12 o 228.0064 8.002863  156.1175       10.90143  165.4808       15.50768  146.9703       15.32778  234.7882 11.04395 221.2245 11.58510 13.56372       16.00573 
1 1 1 -5  2  13 o 425.6227 12.99440  546.7631       33.06977  559.8918       46.76585  533.6324       46.76959  430.7809 18.15207 420.4644 18.59893 10.31641       25.98880 
1 1 1 -5  2  14 o 402.9935 12.49824  489.6939       30.09978  510.2516       42.49174  468.9889       42.64369  411.5593 17.26338 394.4278 18.07761 17.13153       24.99648 
1 1 1 -5  2  15 o 297.9865 13.81707  266.8264       24.62401  266.8264       24.62401  0.000000       0.000000  297.9865 13.81707 ?        ?        ?              ?        
1 1 1 -5  2  16 o 295.2388 13.79048  262.1212       24.35000  262.1212       24.35000  0.000000       0.000000  295.2388 13.79048 ?        ?        ?              ?        
1 1 1 -5  2  17 o 609.7196 18.33180  1139.552       66.84041  1153.967       94.34277  1125.024       94.71154  613.7180 25.70357 605.7213 26.14471 7.996704       36.66360 
1 1 1 -5  2  18 o 226.2710 8.399981  154.0877       11.36354  148.7630       15.97129  159.5468       16.17154  222.2959 12.01330 230.2462 11.74391 -7.950317      16.79996 
1 1 1 -5  2  19 o 425.2934 13.30546  551.9144       33.82417  528.7730       47.63385  575.4501       48.03792  416.1542 19.13881 434.4326 18.48909 -18.27838      26.61091 
1 1 1 -5  2  20 o 128.0099 10.21963  49.35914       7.823929  49.35914       7.823929  0.000000       0.000000  128.0099 10.21963 ?        ?        ?              ?        
1 1 1 -5  2  21 o 218.7276 12.02637  144.8460       15.73203  144.8460       15.73203  0.000000       0.000000  218.7276 12.02637 ?        ?        ?              ?        
1 1 1 -5  2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  2  23 o 76.84007 11.69550  17.97303       5.374684  0.000000       0.000000  17.97303       5.374684  ?        ?        76.84007 11.69550 ?              ?        
1 1 1 -5  2  24 o 187.4769 11.82467  107.3911       13.25816  0.000000       0.000000  107.3911       13.25816  ?        ?        187.4769 11.82467 ?              ?        
1 1 1 -5  2  25 o 243.8078 13.51186  183.6048       19.70194  0.000000       0.000000  183.6048       19.70194  ?        ?        243.8078 13.51186 ?              ?        
1 1 1 -5  2  26 o 165.7200 11.49237  84.37276       11.39018  84.37276       11.39018  0.000000       0.000000  165.7200 11.49237 ?        ?        ?              ?        
1 1 1 -5  2  27 o 196.8746 12.58546  120.2388       14.81853  0.000000       0.000000  120.2388       14.81853  ?        ?        196.8746 12.58546 ?              ?        
1 1 1 -5  2  28 o 171.3313 8.447781  91.07484       8.647303  90.43977       11.94613  91.77386       12.53326  170.8360 11.69234 171.8266 12.19628 -0.9906158     16.89556 
1 1 1 -5  2  29 o 212.7009 13.43856  142.5147       17.09497  0.000000       0.000000  142.5147       17.09497  ?        ?        212.7009 13.43856 ?              ?        
1 1 1 -5  2  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  2  31 o 124.4838 9.217905  50.13211       6.761182  41.43117       9.655661  58.50262       9.470539  112.9346 14.29580 136.0330 11.64084 -23.09832      18.43581 
1 1 1 -5  2  32 o 46.14260 16.82320  6.771621       6.029281  6.771621       6.029281  0.000000       0.000000  46.14260 16.82320 ?        ?        ?              ?        
1 1 1 -5  2  33 o 107.8698 16.62903  41.80379       10.72786  0.000000       0.000000  41.80379       10.72786  ?        ?        107.8698 16.62903 ?              ?        
1 1 1 -5  2  34 o 36.70280 10.79736  3.283768       3.862159  3.179736       4.992428  3.438820       6.094902  35.62873 14.62673 37.77687 15.88681 -2.148136      21.59472 
1 1 1 -5  3  1  o 234.5054 8.826739  166.0448       12.30678  147.0207       17.54199  184.4836       17.27002  221.1409 13.26366 247.8699 11.64992 -26.72894      17.65348 
1 1 1 -5  3  2  o 435.4888 16.25433  576.9427       40.35723  575.3398       68.15478  577.8082       50.08130  433.9307 26.26211 437.0469 19.16025 -3.116211      32.50867 
1 1 1 -5  3  3  o 362.0773 13.84520  396.0081       28.71718  400.4357       48.18422  393.5691       35.76264  362.9981 22.19495 361.1565 16.55724 1.841614       27.69039 
1 1 1 -5  3  4  o 214.8762 11.64590  138.7322       14.96607  0.000000       0.000000  138.7322       14.96607  ?        ?        214.8762 11.64590 ?              ?        
1 1 1 -5  3  5  o 291.4747 19.14431  257.5652       33.37236  257.5652       33.37236  0.000000       0.000000  291.4747 19.14431 ?        ?        ?              ?        
1 1 1 -5  3  6  o 57.56004 8.699521  9.937528       2.994765  0.000000       0.000000  9.937528       2.994765  ?        ?        57.56004 8.699521 ?              ?        
1 1 1 -5  3  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  3  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  3  9  o 354.4568 22.09942  383.1598       46.84794  0.000000       0.000000  383.1598       46.84794  ?        ?        354.4568 22.09942 ?              ?        
1 1 1 -5  3  10 o 102.2028 6.627963  29.02493       3.821617  24.91852       4.575615  38.49712       6.949338  91.16544 8.392143 113.2401 10.26117 -22.07470      13.25593 
1 1 1 -5  3  11 f 218.5365 7.743190  143.3127       10.10455  154.5234       14.47284  132.6511       14.11392  226.8931 10.66562 210.1799 11.22820 16.71315       15.48638 
1 1 1 -5  3  12 o 281.0934 13.16883  237.4601       22.13830  0.000000       0.000000  237.4601       22.13830  ?        ?        281.0934 13.16883 ?              ?        
1 1 1 -5  3  13 o 402.1905 17.48268  487.4514       42.05195  487.4514       42.05195  0.000000       0.000000  402.1905 17.48268 ?        ?        ?              ?        
1 1 1 -5  3  14 o 296.7507 13.74687  264.5715       24.39731  264.5715       24.39731  0.000000       0.000000  296.7507 13.74687 ?        ?        ?              ?        
1 1 1 -5  3  15 o 189.3430 10.53924  107.5282       11.93451  107.5282       11.93451  0.000000       0.000000  189.3430 10.53924 ?        ?        ?              ?        
1 1 1 -5  3  16 o 250.5066 8.726531  188.4318       13.04214  170.9336       18.14985  207.1138       18.75370  238.4524 12.72697 262.5608 11.94293 -24.10843      17.45306 
1 1 1 -5  3  17 o 21.23115 10.19751  -5.551705      3.765163  -5.551705      3.765163  0.000000       0.000000  21.23115 10.19751 ?        ?        ?              ?        
1 1 1 -5  3  18 o 572.2546 17.30399  1009.114       59.19875  972.5826       83.31857  1046.358       84.12662  561.5607 24.80841 582.9485 24.12998 -21.38788      34.60799 
1 1 1 -5  3  19 o 218.1062 8.424034  143.4362       10.98431  138.0674       15.36730  149.0447       15.70659  213.9194 12.01160 222.2930 11.81435 -8.373566      16.84807 
1 1 1 -5  3  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  3  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  3  22 o 81.87582 11.56328  20.35542       5.662171  20.35542       5.662171  0.000000       0.000000  81.87582 11.56328 ?        ?        ?              ?        
1 1 1 -5  3  23 o 159.9747 7.862520  77.70592       7.485823  67.71063       10.34880  88.67556       10.84148  149.0820 11.60696 170.8674 10.60921 -21.78535      15.72504 
1 1 1 -5  3  24 o 107.5056 10.93670  35.23615       7.031756  35.23615       7.031756  0.000000       0.000000  107.5056 10.93670 ?        ?        ?              ?        
1 1 1 -5  3  25 o 183.3247 11.98822  103.2209       13.14383  103.2209       13.14383  0.000000       0.000000  183.3247 11.98822 ?        ?        ?              ?        
1 1 1 -5  3  26 o 179.0825 9.932769  102.0678       10.19243  108.5484       12.97971  91.64409       16.46148  187.8380 11.55408 170.3270 16.15992 17.51094       19.86554 
1 1 1 -5  3  27 o 107.4018 10.55687  38.52716       6.224903  47.09366       8.306455  27.55290       9.401596  123.5976 11.23723 91.20589 17.87498 32.39175       21.11374 
1 1 1 -5  3  28 o 283.6814 15.07410  255.6059       25.57459  255.6059       25.57459  0.000000       0.000000  283.6814 15.07410 ?        ?        ?              ?        
1 1 1 -5  3  29 o 49.26439 11.41757  7.774147       3.948855  9.312822       5.139740  5.557366       6.169201  53.18458 15.32295 45.34420 16.93075 7.840382       22.83513 
1 1 1 -5  3  30 f 198.4182 10.50477  123.4238       12.08678  112.7824       15.09319  142.4487       20.18100  188.1986 13.40968 208.6378 16.17348 -20.43918      21.00954 
1 1 1 -5  3  31 o 247.6110 20.87086  219.1341       30.90698  0.000000       0.000000  219.1341       30.90698  ?        ?        247.6110 20.87086 ?              ?        
1 1 1 -5  3  32 o 49.15190 17.51577  8.188340       6.491298  8.188340       6.491298  0.000000       0.000000  49.15190 17.51577 ?        ?        ?              ?        
1 1 1 -5  3  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  3  34 o 90.38384 20.89383  35.94352       11.06820  0.000000       0.000000  35.94352       11.06820  ?        ?        90.38384 20.89383 ?              ?        
1 1 1 -5  4  1  o 397.4952 12.54654  478.0774       29.82477  474.6448       42.30084  481.4705       42.05740  396.0460 17.85900 398.9443 17.62722 -2.898315      25.09308 
1 1 1 -5  4  2  o 172.2008 7.350904  89.03292       7.568884  89.29490       10.82203  88.78206       10.58979  172.4420 10.49347 171.9595 10.29710 0.4825287      14.70181 
1 1 1 -5  4  3  o 245.4111 8.825711  181.1461       12.95011  187.1711       18.47545  175.3268       18.15714  249.4330 12.38496 241.3893 12.57718 8.043777       17.65142 
1 1 1 -5  4  4  o 154.8942 7.047918  71.88565       6.511606  79.60351       9.425983  64.84026       9.005973  162.8484 9.678251 146.9400 10.24813 15.90840       14.09584 
1 1 1 -5  4  5  o 29.67974 6.257453  2.637565       1.273528  1.222110       1.893330  3.807150       1.721052  24.42551 9.321205 34.93397 8.350928 -10.50846      12.51491 
1 1 1 -5  4  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  4  7  o 114.3494 8.760667  39.22562       5.991250  0.000000       0.000000  39.22562       5.991250  ?        ?        114.3494 8.760667 ?              ?        
1 1 1 -5  4  8  o 292.5230 13.79001  257.8210       24.12520  0.000000       0.000000  257.8210       24.12520  ?        ?        292.5230 13.79001 ?              ?        
1 1 1 -5  4  9  o 186.6703 6.779072  104.7844       7.468186  106.0192       9.829028  103.0980       11.48694  188.0275 8.740634 185.3131 10.36458 2.714417       13.55814 
1 1 1 -5  4  10 o 55.29967 8.654920  9.167110       2.862411  9.167110       2.862411  0.000000       0.000000  55.29967 8.654920 ?        ?        ?              ?        
1 1 1 -5  4  11 o 157.4485 9.406556  74.32075       8.857590  74.32075       8.857590  0.000000       0.000000  157.4485 9.406556 ?        ?        ?              ?        
1 1 1 -5  4  12 o 341.7870 15.27783  351.4096       31.22939  351.4096       31.22939  0.000000       0.000000  341.7870 15.27783 ?        ?        ?              ?        
1 1 1 -5  4  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  4  14 o 471.1392 20.15524  670.8752       56.79153  670.8752       56.79153  0.000000       0.000000  471.1392 20.15524 ?        ?        ?              ?        
1 1 1 -5  4  15 o 248.8777 12.28477  186.0838       18.28518  186.0838       18.28518  0.000000       0.000000  248.8777 12.28477 ?        ?        ?              ?        
1 1 1 -5  4  16 o 507.6231 21.73658  784.4666       65.99011  784.4666       65.99011  0.000000       0.000000  507.6231 21.73658 ?        ?        ?              ?        
1 1 1 -5  4  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  4  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  4  19 o 371.5601 14.63816  423.1722       30.68145  419.2381       37.56639  431.0536       53.17173  370.7523 16.94218 372.3678 23.87605 -1.615417      29.27632 
1 1 1 -5  4  20 o 253.6346 13.00348  195.1248       19.72487  195.1248       19.72487  0.000000       0.000000  253.6346 13.00348 ?        ?        ?              ?        
1 1 1 -5  4  21 o 368.5553 17.06648  418.5119       37.61777  418.5119       37.61777  0.000000       0.000000  368.5553 17.06648 ?        ?        ?              ?        
1 1 1 -5  4  22 o 65.44733 13.84861  13.59080       5.251452  13.59080       5.251452  0.000000       0.000000  65.44733 13.84861 ?        ?        ?              ?        
1 1 1 -5  4  23 o 179.0599 11.41663  97.76218       12.22595  97.76218       12.22595  0.000000       0.000000  179.0599 11.41663 ?        ?        ?              ?        
1 1 1 -5  4  24 f 61.52173 10.64501  12.53858       3.971443  15.82114       5.355186  8.526879       5.920151  70.63201 13.16154 52.41145 16.73437 18.22056       21.29003 
1 1 1 -5  4  25 o 243.8408 13.26741  184.0614       19.34813  184.0614       19.34813  0.000000       0.000000  243.8408 13.26741 ?        ?        ?              ?        
1 1 1 -5  4  26 o 79.11578 12.47571  19.38093       5.903024  19.38093       5.903024  0.000000       0.000000  79.11578 12.47571 ?        ?        ?              ?        
1 1 1 -5  4  27 o 49.80347 15.48520  7.914060       5.101102  7.914060       5.101102  0.000000       0.000000  49.80347 15.48520 ?        ?        ?              ?        
1 1 1 -5  4  28 o 119.0263 12.04687  44.11433       8.575579  44.11433       8.575579  0.000000       0.000000  119.0263 12.04687 ?        ?        ?              ?        
1 1 1 -5  4  29 o 108.7191 12.01426  36.99553       7.811767  36.99553       7.811767  0.000000       0.000000  108.7191 12.01426 ?        ?        ?              ?        
1 1 1 -5  4  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  4  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  4  32 o 44.81057 16.10736  6.628657       5.500634  6.628657       5.500634  0.000000       0.000000  44.81057 16.10736 ?        ?        ?              ?        
1 1 1 -5  4  33 o 79.55141 13.14935  25.98627       6.102356  28.08528       7.512219  21.91407       10.46346  89.64179 14.01236 69.46104 22.25479 20.18076       26.29871 
1 1 1 -5  4  34 o 41.63975 12.16453  4.331428       4.375857  2.037849       5.066600  11.06488       8.681183  33.28749 14.25926 49.99202 19.71235 -16.70453      24.32906 
1 1 1 -5  5  1  o 154.5765 7.027118  71.75549       6.493858  71.41560       9.300336  72.07887       9.071349  154.2098 10.08418 154.9433 9.789329 -0.7334595     14.05424 
1 1 1 -5  5  2  o 448.5177 19.56562  611.2537       52.48310  0.000000       0.000000  611.2537       52.48310  ?        ?        448.5177 19.56562 ?              ?        
1 1 1 -5  5  3  o 379.8973 12.03734  436.8262       27.34386  448.6872       38.85546  425.1890       38.48729  385.0463 16.87302 374.7482 17.17242 10.29807       24.07469 
1 1 1 -5  5  4  o 273.7100 9.440889  225.8694       15.44220  218.2969       22.00506  233.2170       21.67582  269.1373 13.67106 278.2826 13.02396 -9.145294      18.88178 
1 1 1 -5  5  5  o 318.4441 14.68936  305.9453       27.97578  0.000000       0.000000  305.9453       27.97578  ?        ?        318.4441 14.68936 ?              ?        
1 1 1 -5  5  6  o 83.74594 6.052555  21.08203       3.020852  20.36203       4.416191  21.71519       4.141307  82.38728 8.962750 85.10459 8.136509 -2.717308      12.10511 
1 1 1 -5  5  7  o 253.0467 8.988668  193.0853       13.57096  183.1740       19.52648  202.3459       18.87458  246.6865 13.23525 259.4069 12.16605 -12.72040      17.97734 
1 1 1 -5  5  8  o 174.5746 6.055533  90.67605       6.044359  89.06884       7.485544  93.68738       10.24628  172.4300 7.258789 176.7193 9.694737 -4.289261      12.11107 
1 1 1 -5  5  9  o 353.6494 10.45073  383.6248       21.39197  408.8887       27.57145  345.4146       33.90773  368.8925 12.49722 338.4063 16.75383 30.48624       20.90147 
1 1 1 -5  5  10 o 185.3476 7.149858  102.8813       7.886244  117.5475       11.40641  89.45049       10.91545  198.0096 9.631997 172.6857 10.56913 25.32394       14.29972 
1 1 1 -5  5  11 o 76.68362 8.712198  17.61782       3.995551  17.61782       3.995551  0.000000       0.000000  76.68362 8.712198 ?        ?        ?              ?        
1 1 1 -5  5  12 o 346.8523 15.49497  361.9049       32.14265  361.9049       32.14265  0.000000       0.000000  346.8523 15.49497 ?        ?        ?              ?        
1 1 1 -5  5  13 o 146.9135 9.451949  64.69431       8.304802  64.69431       8.304802  0.000000       0.000000  146.9135 9.451949 ?        ?        ?              ?        
1 1 1 -5  5  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  5  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  5  16 o 122.6410 9.587015  45.16693       7.031780  45.16693       7.031780  0.000000       0.000000  122.6410 9.587015 ?        ?        ?              ?        
1 1 1 -5  5  17 o 176.0671 10.45583  93.26203       11.00989  93.26203       11.00989  0.000000       0.000000  176.0671 10.45583 ?        ?        ?              ?        
1 1 1 -5  5  18 o 237.4656 12.23514  170.3005       17.37625  170.3005       17.37625  0.000000       0.000000  237.4656 12.23514 ?        ?        ?              ?        
1 1 1 -5  5  19 f 36.22429 14.02949  2.572801       4.333267  2.572801       4.333267  0.000000       0.000000  36.22429 14.02949 ?        ?        ?              ?        
1 1 1 -5  5  20 o 87.73607 11.43456  23.31240       5.999900  23.31240       5.999900  0.000000       0.000000  87.73607 11.43456 ?        ?        ?              ?        
1 1 1 -5  5  21 o 38.34056 14.54618  3.276568       4.593874  3.276568       4.593874  0.000000       0.000000  38.34056 14.54618 ?        ?        ?              ?        
1 1 1 -5  5  22 o 220.9615 12.42966  149.2043       16.42563  149.2043       16.42563  0.000000       0.000000  220.9615 12.42966 ?        ?        ?              ?        
1 1 1 -5  5  23 o 78.41528 12.26086  18.84307       5.749999  18.84307       5.749999  0.000000       0.000000  78.41528 12.26086 ?        ?        ?              ?        
1 1 1 -5  5  24 o 174.3799 11.53203  93.21540       12.02676  93.21540       12.02676  0.000000       0.000000  174.3799 11.53203 ?        ?        ?              ?        
1 1 1 -5  5  25 o 98.03835 11.50352  29.56007       6.744862  29.56007       6.744862  0.000000       0.000000  98.03835 11.50352 ?        ?        ?              ?        
1 1 1 -5  5  26 o 197.8625 12.29880  121.3727       14.55367  121.3727       14.55367  0.000000       0.000000  197.8625 12.29880 ?        ?        ?              ?        
1 1 1 -5  5  27 o 65.69527 14.92121  14.16718       5.728947  14.16718       5.728947  0.000000       0.000000  65.69527 14.92121 ?        ?        ?              ?        
1 1 1 -5  5  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  5  29 o 196.6579 12.83882  122.3290       15.10020  122.3290       15.10020  0.000000       0.000000  196.6579 12.83882 ?        ?        ?              ?        
1 1 1 -5  5  30 o 125.8475 13.38955  51.00486       10.07759  51.00486       10.07759  0.000000       0.000000  125.8475 13.38955 ?        ?        ?              ?        
1 1 1 -5  5  31 o 59.38413 16.58480  12.55600       6.116356  12.55600       6.116356  0.000000       0.000000  59.38413 16.58480 ?        ?        ?              ?        
1 1 1 -5  5  32 o 41.94084 11.85284  4.997220       4.497754  6.264534       5.578304  2.642496       7.603787  43.58592 16.13392 40.29576 17.36826 3.290161       23.70569 
1 1 1 -5  5  33 o 56.39716 13.23768  13.25611       5.243187  11.20053       7.211989  15.56060       7.636149  52.17443 18.47640 60.61988 18.96227 -8.445454      26.47537 
1 1 1 -5  6  1  o 294.8674 9.921152  262.0524       17.47829  277.4967       24.87025  246.9806       24.56857  303.5057 13.70147 286.2292 14.35224 17.27649       19.84230 
1 1 1 -5  6  2  o 210.5726 11.45137  133.2746       14.42134  133.2746       14.42134  0.000000       0.000000  210.5726 11.45137 ?        ?        ?              ?        
1 1 1 -5  6  3  o 116.7549 9.221429  40.89658       6.439020  40.89658       6.439020  0.000000       0.000000  116.7549 9.221429 ?        ?        ?              ?        
1 1 1 -5  6  4  o 177.2080 10.21035  94.26863       10.82108  0.000000       0.000000  94.26863       10.82108  ?        ?        177.2080 10.21035 ?              ?        
1 1 1 -5  6  5  o 106.3700 8.585093  33.92229       5.461484  0.000000       0.000000  33.92229       5.461484  ?        ?        106.3700 8.585093 ?              ?        
1 1 1 -5  6  6  o 106.3721 6.166581  33.85594       3.913939  34.82841       5.766046  33.02501       5.329934  107.7790 8.945357 104.9653 8.490434 2.813705       12.33316 
1 1 1 -5  6  7  o 306.8964 9.767009  283.0710       17.91026  266.4901       24.99241  300.5762       25.67943  297.6349 14.04035 316.1579 13.58111 -18.52295      19.53402 
1 1 1 -5  6  8  o 367.7854 10.10972  407.3373       21.03347  408.4271       25.87162  405.2129       36.12310  368.8569 11.72788 366.7140 16.47067 2.142944       20.21945 
1 1 1 -5  6  9  o 356.1612 11.27552  382.6693       23.90104  428.8053       33.97742  337.4783       33.62766  377.5869 15.04621 334.7355 16.79765 42.85144       22.55104 
1 1 1 -5  6  10 o 881.2708 36.67894  2399.931       193.3181  0.000000       0.000000  2399.931       193.3181  ?        ?        881.2708 36.67894 ?              ?        
1 1 1 -5  6  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  6  12 o 385.9287 16.95961  448.9203       39.14437  448.9203       39.14437  0.000000       0.000000  385.9287 16.95961 ?        ?        ?              ?        
1 1 1 -5  6  13 o 682.5212 28.67479  1429.939       117.0476  1429.939       117.0476  0.000000       0.000000  682.5212 28.67479 ?        ?        ?              ?        
1 1 1 -5  6  14 o 401.1210 17.64963  486.9800       42.34062  486.9800       42.34062  0.000000       0.000000  401.1210 17.64963 ?        ?        ?              ?        
1 1 1 -5  6  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  6  16 o 310.1648 14.52867  291.0777       26.95036  291.0777       26.95036  0.000000       0.000000  310.1648 14.52867 ?        ?        ?              ?        
1 1 1 -5  6  17 o 113.8071 9.740795  38.97409       6.629947  38.97409       6.629947  0.000000       0.000000  113.8071 9.740795 ?        ?        ?              ?        
1 1 1 -5  6  18 f 308.9467 14.63864  290.2503       27.04771  290.2503       27.04771  0.000000       0.000000  308.9467 14.63864 ?        ?        ?              ?        
1 1 1 -5  6  19 o 161.1125 10.44785  78.42968       10.06706  78.42968       10.06706  0.000000       0.000000  161.1125 10.44785 ?        ?        ?              ?        
1 1 1 -5  6  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  6  21 o 157.2494 11.10655  75.19719       10.44515  75.19719       10.44515  0.000000       0.000000  157.2494 11.10655 ?        ?        ?              ?        
1 1 1 -5  6  22 o 172.3913 11.34706  90.69429       11.69890  90.69429       11.69890  0.000000       0.000000  172.3913 11.34706 ?        ?        ?              ?        
1 1 1 -5  6  23 o 200.6604 11.99495  123.5615       14.39482  123.5615       14.39482  0.000000       0.000000  200.6604 11.99495 ?        ?        ?              ?        
1 1 1 -5  6  24 o 169.3643 11.60059  88.16681       11.75028  88.16681       11.75028  0.000000       0.000000  169.3643 11.60059 ?        ?        ?              ?        
1 1 1 -5  6  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  6  26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  6  27 o 116.0578 12.01030  41.95335       8.336321  41.95335       8.336321  0.000000       0.000000  116.0578 12.01030 ?        ?        ?              ?        
1 1 1 -5  6  28 o 32.31747 14.14391  -0.5381120     5.205326  -0.5381120     5.205326  0.000000       0.000000  32.31747 14.14391 ?        ?        ?              ?        
1 1 1 -5  6  29 o 169.9285 13.24401  92.28821       13.45959  92.28821       13.45959  0.000000       0.000000  169.9285 13.24401 ?        ?        ?              ?        
1 1 1 -5  6  30 o 107.4399 13.08370  37.41810       8.407031  37.41810       8.407031  0.000000       0.000000  107.4399 13.08370 ?        ?        ?              ?        
1 1 1 -5  6  31 o 185.1291 13.42049  114.2551       14.85899  114.2551       14.85899  0.000000       0.000000  185.1291 13.42049 ?        ?        ?              ?        
1 1 1 -5  6  32 o 100.8033 13.83435  35.32437       8.340264  35.32437       8.340264  0.000000       0.000000  100.8033 13.83435 ?        ?        ?              ?        
1 1 1 -5  6  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  7  1  o 386.5830 17.32264  451.1490       40.05006  451.1490       40.05006  0.000000       0.000000  386.5830 17.32264 ?        ?        ?              ?        
1 1 1 -5  7  2  o 448.2469 19.40544  607.8259       52.02200  0.000000       0.000000  607.8259       52.02200  ?        ?        448.2469 19.40544 ?              ?        
1 1 1 -5  7  3  o 81.25989 8.769733  19.79122       4.261955  0.000000       0.000000  19.79122       4.261955  ?        ?        81.25989 8.769733 ?              ?        
1 1 1 -5  7  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  7  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  7  6  o 329.4321 14.77365  326.3666       29.10717  326.3666       29.10717  0.000000       0.000000  329.4321 14.77365 ?        ?        ?              ?        
1 1 1 -5  7  7  o 209.9096 10.83807  132.1461       13.60600  0.000000       0.000000  132.1461       13.60600  ?        ?        209.9096 10.83807 ?              ?        
1 1 1 -5  7  8  o 325.3376 10.51048  318.3451       20.43741  315.1198       29.34591  321.3827       28.47931  323.7015 15.15851 326.9737 14.56365 -3.272217      21.02095 
1 1 1 -5  7  9  o 519.9947 14.00645  836.9042       40.62218  877.2609       49.93494  757.9380       69.85012  539.9948 15.46210 499.9946 23.35907 40.00024       28.01291 
1 1 1 -5  7  10 o 148.4310 9.593331  66.04671       8.516090  66.04671       8.516090  0.000000       0.000000  148.4310 9.593331 ?        ?        ?              ?        
1 1 1 -5  7  11 o 382.5545 16.87195  441.4607       38.60157  441.4607       38.60157  0.000000       0.000000  382.5545 16.87195 ?        ?        ?              ?        
1 1 1 -5  7  12 o 182.6190 7.494858  99.92814       8.185699  99.92814       8.185699  0.000000       0.000000  182.6190 7.494858 ?        ?        ?              ?        
1 1 1 -5  7  13 o 410.5291 18.02798  510.9648       44.26263  510.9648       44.26263  0.000000       0.000000  410.5291 18.02798 ?        ?        ?              ?        
1 1 1 -5  7  14 o 268.6926 9.568527  216.8794       15.37613  216.8794       15.37613  0.000000       0.000000  268.6926 9.568527 ?        ?        ?              ?        
1 1 1 -5  7  15 o 360.0458 16.31713  393.7157       35.13565  393.7157       35.13565  0.000000       0.000000  360.0458 16.31713 ?        ?        ?              ?        
1 1 1 -5  7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  7  17 o 220.9088 11.82717  147.5898       15.62572  147.5898       15.62572  0.000000       0.000000  220.9088 11.82717 ?        ?        ?              ?        
1 1 1 -5  7  18 o 498.3883 22.08572  777.9868       65.83027  777.9868       65.83027  0.000000       0.000000  498.3883 22.08572 ?        ?        ?              ?        
1 1 1 -5  7  19 o 283.9922 13.92596  246.6151       23.65255  246.6151       23.65255  0.000000       0.000000  283.9922 13.92596 ?        ?        ?              ?        
1 1 1 -5  7  20 o 89.14038 10.67795  24.13303       5.692575  24.13303       5.692575  0.000000       0.000000  89.14038 10.67795 ?        ?        ?              ?        
1 1 1 -5  7  21 o 116.7763 11.11734  41.57613       7.764294  41.57613       7.764294  0.000000       0.000000  116.7763 11.11734 ?        ?        ?              ?        
1 1 1 -5  7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  7  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  7  24 o 27.51743 12.58276  -2.832280      4.635988  -2.832280      4.635988  0.000000       0.000000  27.51743 12.58276 ?        ?        ?              ?        
1 1 1 -5  7  25 f 214.9562 12.78076  143.9424       16.43058  143.9424       16.43058  0.000000       0.000000  214.9562 12.78076 ?        ?        ?              ?        
1 1 1 -5  7  26 o 71.65479 15.56570  16.94355       6.479692  16.94355       6.479692  0.000000       0.000000  71.65479 15.56570 ?        ?        ?              ?        
1 1 1 -5  7  27 o 96.92136 12.64889  29.50929       7.331931  29.50929       7.331931  0.000000       0.000000  96.92136 12.64889 ?        ?        ?              ?        
1 1 1 -5  7  28 o 91.94031 13.43253  26.96796       7.386012  26.96796       7.386012  0.000000       0.000000  91.94031 13.43253 ?        ?        ?              ?        
1 1 1 -5  7  29 o 121.2981 12.68303  47.22272       9.200752  47.22272       9.200752  0.000000       0.000000  121.2981 12.68303 ?        ?        ?              ?        
1 1 1 -5  7  30 o 160.7851 13.47197  85.47183       12.95457  85.47183       12.95457  0.000000       0.000000  160.7851 13.47197 ?        ?        ?              ?        
1 1 1 -5  7  31 o 37.61287 15.47766  3.242018       5.606581  3.242018       5.606581  0.000000       0.000000  37.61287 15.47766 ?        ?        ?              ?        
1 1 1 -5  7  32 o 102.8916 14.05012  37.90540       8.645826  37.90540       8.645826  0.000000       0.000000  102.8916 14.05012 ?        ?        ?              ?        
1 1 1 -5  8  1  o 565.1628 17.00132  969.3216       57.43698  939.5304       81.49583  998.7245       80.96310  556.3796 24.49164 573.9460 23.58684 -17.56641      34.00264 
1 1 1 -5  8  2  o 687.3793 28.74540  1441.994       118.1711  0.000000       0.000000  1441.994       118.1711  ?        ?        687.3793 28.74540 ?              ?        
1 1 1 -5  8  3  o 344.9231 11.03185  357.7811       22.74676  373.2486       32.48159  342.8954       31.86482  352.2602 15.41798 337.5860 15.78268 14.67419       22.06371 
1 1 1 -5  8  4  o 145.4883 6.897245  63.64187       5.975738  60.93837       8.753549  66.00140       8.177744  142.5673 10.26639 148.4094 9.213528 -5.842072      13.79449 
1 1 1 -5  8  5  o 484.3070 12.68012  709.6303       34.59579  714.8950       42.43283  699.1924       59.74795  487.6573 14.54926 480.9568 20.77163 6.700439       25.36024 
1 1 1 -5  8  6  o 251.2152 7.691732  190.2054       10.93169  192.1643       13.47192  186.4292       18.70481  253.2438 8.894966 249.1866 12.55112 4.057159       15.38346 
1 1 1 -5  8  7  o 301.3348 10.16518  272.2800       18.31938  272.2800       18.31938  0.000000       0.000000  301.3348 10.16518 ?        ?        ?              ?        
1 1 1 -5  8  8  o 646.7881 16.95513  1297.537       61.20274  1348.663       75.11512  1196.558       105.5653  668.1685 18.79729 625.4078 28.22354 42.76068       33.91026 
1 1 1 -5  8  9  o 281.1353 9.334970  237.5585       15.66953  256.7321       22.45028  219.3454       21.88082  292.2331 12.84536 270.0376 13.54856 22.19550       18.66994 
1 1 1 -5  8  10 o 130.8997 6.853305  51.32701       5.365189  51.32701       5.365189  0.000000       0.000000  130.8997 6.853305 ?        ?        ?              ?        
1 1 1 -5  8  11 o 197.8818 10.88358  117.6815       12.88023  117.6815       12.88023  0.000000       0.000000  197.8818 10.88358 ?        ?        ?              ?        
1 1 1 -5  8  12 o 257.0128 12.63218  199.0639       19.41688  199.0639       19.41688  0.000000       0.000000  257.0128 12.63218 ?        ?        ?              ?        
1 1 1 -5  8  13 o 218.7697 11.58041  144.1959       15.15156  144.1959       15.15156  0.000000       0.000000  218.7697 11.58041 ?        ?        ?              ?        
1 1 1 -5  8  14 o 291.6494 13.93674  257.5430       24.30908  257.5430       24.30908  0.000000       0.000000  291.6494 13.93674 ?        ?        ?              ?        
1 1 1 -5  8  15 o 99.82107 7.020854  29.90561       4.191393  29.90561       4.191393  0.000000       0.000000  99.82107 7.020854 ?        ?        ?              ?        
1 1 1 -5  8  16 o 223.8957 9.563071  151.0973       12.80529  151.0973       12.80529  0.000000       0.000000  223.8957 9.563071 ?        ?        ?              ?        
1 1 1 -5  8  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  8  18 o 76.78632 10.87053  17.88473       4.992074  17.88473       4.992074  0.000000       0.000000  76.78632 10.87053 ?        ?        ?              ?        
1 1 1 -5  8  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  8  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  8  21 o 78.36261 11.15036  18.77792       5.225695  18.77792       5.225695  0.000000       0.000000  78.36261 11.15036 ?        ?        ?              ?        
1 1 1 -5  8  22 o 162.1383 11.50062  80.73994       11.15201  80.73994       11.15201  0.000000       0.000000  162.1383 11.50062 ?        ?        ?              ?        
1 1 1 -5  8  23 o 88.80582 12.80048  24.46864       6.798515  24.46864       6.798515  0.000000       0.000000  88.80582 12.80048 ?        ?        ?              ?        
1 1 1 -5  8  24 o 355.1968 17.53179  406.7905       37.24275  406.7905       37.24275  0.000000       0.000000  355.1968 17.53179 ?        ?        ?              ?        
1 1 1 -5  8  25 o 146.2746 11.66068  66.41618       10.20092  66.41618       10.20092  0.000000       0.000000  146.2746 11.66068 ?        ?        ?              ?        
1 1 1 -5  8  26 o 121.2613 12.10833  45.97439       8.781178  45.97439       8.781178  0.000000       0.000000  121.2613 12.10833 ?        ?        ?              ?        
1 1 1 -5  8  27 o 56.30467 16.83062  10.69389       6.104692  10.69389       6.104692  0.000000       0.000000  56.30467 16.83062 ?        ?        ?              ?        
1 1 1 -5  8  28 o 71.59149 16.15022  17.60939       6.750329  17.60939       6.750329  0.000000       0.000000  71.59149 16.15022 ?        ?        ?              ?        
1 1 1 -5  8  29 o 37.71434 15.67053  2.456892       5.824545  2.456892       5.824545  0.000000       0.000000  37.71434 15.67053 ?        ?        ?              ?        
1 1 1 -5  8  30 o 144.1388 12.90807  69.58555       11.12727  69.58555       11.12727  0.000000       0.000000  144.1388 12.90807 ?        ?        ?              ?        
1 1 1 -5  8  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  8  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  9  1  o 213.8027 11.38240  137.1813       14.55437  0.000000       0.000000  137.1813       14.55437  ?        ?        213.8027 11.38240 ?              ?        
1 1 1 -5  9  2  o 66.27186 7.865654  14.18775       2.894577  9.259318       4.297596  18.27993       3.916056  54.43452 13.31161 78.10919 8.383018 -23.67467      15.73131 
1 1 1 -5  9  3  o 380.6619 11.95917  436.7177       27.21381  455.5659       38.85823  418.5746       38.12452  388.7562 16.71319 372.5675 17.11012 16.18875       23.91834 
1 1 1 -5  9  4  o 368.4629 10.39869  419.9749       21.33375  442.3378       26.21802  376.1524       36.70153  383.8565 11.42049 353.0693 17.38112 30.78714       20.79738 
1 1 1 -5  9  5  o 146.0225 5.894180  64.71793       4.903330  66.71432       6.122821  61.14828       8.187312  149.2542 6.859281 142.7908 9.587269 6.463486       11.78836 
1 1 1 -5  9  6  o 357.7084 9.967370  390.5905       20.04448  401.6370       24.67294  369.1466       34.37631  365.6873 11.28145 349.7296 16.43541 15.95770       19.93474 
1 1 1 -5  9  7  o 282.9402 8.442099  245.3684       13.44108  255.4407       16.61872  226.3179       22.85527  291.7743 9.523669 274.1062 13.94187 17.66815       16.88420 
1 1 1 -5  9  8  o 338.6439 10.98334  344.6418       22.24457  344.6418       22.24457  0.000000       0.000000  338.6439 10.98334 ?        ?        ?              ?        
1 1 1 -5  9  9  o 373.0640 16.64794  421.5114       37.14413  421.5114       37.14413  0.000000       0.000000  373.0640 16.64794 ?        ?        ?              ?        
1 1 1 -5  9  10 o 195.3556 7.846821  114.4830       9.167816  114.4830       9.167816  0.000000       0.000000  195.3556 7.846821 ?        ?        ?              ?        
1 1 1 -5  9  11 o 265.3663 12.96642  212.6192       20.57843  212.6192       20.57843  0.000000       0.000000  265.3663 12.96642 ?        ?        ?              ?        
1 1 1 -5  9  12 o 251.3828 12.12645  190.7718       18.23122  190.7718       18.23122  0.000000       0.000000  251.3828 12.12645 ?        ?        ?              ?        
1 1 1 -5  9  13 o 185.2628 7.586678  103.0681       8.405936  103.0681       8.405936  0.000000       0.000000  185.2628 7.586678 ?        ?        ?              ?        
1 1 1 -5  9  14 o 253.0137 12.74254  194.0503       19.28174  194.0503       19.28174  0.000000       0.000000  253.0137 12.74254 ?        ?        ?              ?        
1 1 1 -5  9  15 f 195.1454 11.18791  115.2686       13.05730  115.2686       13.05730  0.000000       0.000000  195.1454 11.18791 ?        ?        ?              ?        
1 1 1 -5  9  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  9  17 f 150.2857 10.36256  68.49151       9.313887  68.49151       9.313887  0.000000       0.000000  150.2857 10.36256 ?        ?        ?              ?        
1 1 1 -5  9  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  9  19 o 282.4825 14.07332  246.5661       23.77576  246.5661       23.77576  0.000000       0.000000  282.4825 14.07332 ?        ?        ?              ?        
1 1 1 -5  9  20 o 105.4268 10.48608  33.92461       6.611664  33.92461       6.611664  0.000000       0.000000  105.4268 10.48608 ?        ?        ?              ?        
1 1 1 -5  9  21 o 132.4607 10.54347  53.69270       8.352509  53.69270       8.352509  0.000000       0.000000  132.4607 10.54347 ?        ?        ?              ?        
1 1 1 -5  9  22 o 67.37901 13.08113  14.54763       5.081215  14.54763       5.081215  0.000000       0.000000  67.37901 13.08113 ?        ?        ?              ?        
1 1 1 -5  9  23 o 184.9149 11.67457  105.8396       12.91098  105.8396       12.91098  0.000000       0.000000  184.9149 11.67457 ?        ?        ?              ?        
1 1 1 -5  9  24 o 62.89135 16.18305  13.15981       6.122268  13.15981       6.122268  0.000000       0.000000  62.89135 16.18305 ?        ?        ?              ?        
1 1 1 -5  9  25 f 94.82518 13.13402  28.33712       7.448481  28.33712       7.448481  0.000000       0.000000  94.82518 13.13402 ?        ?        ?              ?        
1 1 1 -5  9  26 o 78.39445 15.41154  20.48605       6.968078  20.48605       6.968078  0.000000       0.000000  78.39445 15.41154 ?        ?        ?              ?        
1 1 1 -5  9  27 o 151.2856 12.42537  73.03424       11.24225  73.03424       11.24225  0.000000       0.000000  151.2856 12.42537 ?        ?        ?              ?        
1 1 1 -5  9  28 o 94.59737 13.62196  29.44885       7.706638  29.44885       7.706638  0.000000       0.000000  94.59737 13.62196 ?        ?        ?              ?        
1 1 1 -5  9  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  9  30 o 140.1564 13.85316  68.98112       11.61203  68.98112       11.61203  0.000000       0.000000  140.1564 13.85316 ?        ?        ?              ?        
1 1 1 -5  9  31 f 92.19940 18.04265  35.03901       9.592658  35.03901       9.592658  0.000000       0.000000  92.19940 18.04265 ?        ?        ?              ?        
1 1 1 -5  10 1  o 126.8841 9.516794  48.32135       7.221779  0.000000       0.000000  48.32135       7.221779  ?        ?        126.8841 9.516794 ?              ?        
1 1 1 -5  10 2  f 221.8644 8.533593  148.8518       11.26347  136.8161       16.32082  159.7972       15.56402  213.1730 12.80158 230.5559 11.28754 -17.38292      17.06719 
1 1 1 -5  10 3  o 166.2342 6.253263  83.50230       5.922443  84.90628       7.367793  80.93867       9.956013  168.3107 7.319465 164.1576 10.14094 4.153061       12.50653 
1 1 1 -5  10 4  o 294.0292 8.560773  261.4438       14.24308  264.0669       17.55871  256.3973       24.35500  296.5140 9.901505 291.5445 13.96809 4.969513       17.12155 
1 1 1 -5  10 5  o 183.2365 6.592997  102.3006       6.843480  105.6941       8.498875  96.04298       11.54095  187.7499 7.568947 178.7231 10.79729 9.026825       13.18599 
1 1 1 -5  10 6  o 152.6500 5.948779  71.05338       5.117568  73.46379       6.322972  66.47578       8.713548  156.5600 6.752961 148.7399 9.795377 7.820053       11.89756 
1 1 1 -5  10 7  o 36.05454 7.910420  3.894687       1.885008  4.100813       2.606862  3.668804       2.728934  36.73320 11.00243 35.37588 11.36862 1.357319       15.82084 
1 1 1 -5  10 8  o 91.51064 5.648942  25.24451       3.038421  25.75570       3.969785  24.52148       4.721193  92.66742 7.162979 90.35386 8.736928 2.313560       11.29788 
1 1 1 -5  10 9  o 227.8885 8.486734  156.0103       11.56669  156.0103       11.56669  0.000000       0.000000  227.8885 8.486734 ?        ?        ?              ?        
1 1 1 -5  10 10 o 294.6101 9.979836  261.3579       17.58399  261.3579       17.58399  0.000000       0.000000  294.6101 9.979836 ?        ?        ?              ?        
1 1 1 -5  10 11 o 207.4050 8.095638  129.2905       10.04192  129.2905       10.04192  0.000000       0.000000  207.4050 8.095638 ?        ?        ?              ?        
1 1 1 -5  10 12 o 151.8994 7.205149  69.30999       6.545536  69.30999       6.545536  0.000000       0.000000  151.8994 7.205149 ?        ?        ?              ?        
1 1 1 -5  10 13 o 103.5524 9.742741  32.36849       6.033755  32.36849       6.033755  0.000000       0.000000  103.5524 9.742741 ?        ?        ?              ?        
1 1 1 -5  10 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  10 15 o 131.6550 10.35689  52.54831       8.154795  52.54831       8.154795  0.000000       0.000000  131.6550 10.35689 ?        ?        ?              ?        
1 1 1 -5  10 16 o 271.1785 13.56958  225.7847       22.00736  225.7847       22.00736  0.000000       0.000000  271.1785 13.56958 ?        ?        ?              ?        
1 1 1 -5  10 17 o 93.34245 10.57029  26.52533       5.900819  26.52533       5.900819  0.000000       0.000000  93.34245 10.57029 ?        ?        ?              ?        
1 1 1 -5  10 18 o 52.05938 13.51764  8.676952       4.245968  8.676952       4.245968  0.000000       0.000000  52.05938 13.51764 ?        ?        ?              ?        
1 1 1 -5  10 19 o 88.30827 9.741389  23.75980       5.144802  23.75980       5.144802  0.000000       0.000000  88.30827 9.741389 ?        ?        ?              ?        
1 1 1 -5  10 20 o 48.39760 13.90556  7.487067       4.238089  7.487067       4.238089  0.000000       0.000000  48.39760 13.90556 ?        ?        ?              ?        
1 1 1 -5  10 21 o 57.77909 13.17981  10.78605       4.453559  10.78605       4.453559  0.000000       0.000000  57.77909 13.17981 ?        ?        ?              ?        
1 1 1 -5  10 22 o 98.91911 11.15204  30.22466       6.597521  30.22466       6.597521  0.000000       0.000000  98.91911 11.15204 ?        ?        ?              ?        
1 1 1 -5  10 23 o 241.9875 13.42815  184.2025       19.43370  184.2025       19.43370  0.000000       0.000000  241.9875 13.42815 ?        ?        ?              ?        
1 1 1 -5  10 24 o 23.73650 11.41943  -6.650560      4.766309  -6.650560      4.766309  0.000000       0.000000  23.73650 11.41943 ?        ?        ?              ?        
1 1 1 -5  10 25 o 67.52100 16.20703  15.47670       6.461583  15.47670       6.461583  0.000000       0.000000  67.52100 16.20703 ?        ?        ?              ?        
1 1 1 -5  10 26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  10 27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  10 28 o 40.19426 16.95808  3.205978       6.980891  3.205978       6.980891  0.000000       0.000000  40.19426 16.95808 ?        ?        ?              ?        
1 1 1 -5  10 29 o 46.68601 18.06699  8.004109       7.181887  8.004109       7.181887  0.000000       0.000000  46.68601 18.06699 ?        ?        ?              ?        
1 1 1 -5  10 30 o 29.20354 13.77556  -3.478387      6.268836  -3.478387      6.268836  0.000000       0.000000  29.20354 13.77556 ?        ?        ?              ?        
1 1 1 -5  11 1  o 346.2586 11.19597  361.2155       23.18508  361.2155       23.18508  0.000000       0.000000  346.2586 11.19597 ?        ?        ?              ?        
1 1 1 -5  11 2  o 224.8997 8.543802  151.9196       11.49175  151.9196       11.49175  0.000000       0.000000  224.8997 8.543802 ?        ?        ?              ?        
1 1 1 -5  11 3  o 430.5200 13.42481  566.6962       34.56245  562.4114       49.10075  570.9042       48.65959  428.8272 19.14518 432.2127 18.82455 -3.385437      26.84961 
1 1 1 -5  11 4  o 85.24974 6.979178  21.54364       3.511578  27.14417       5.299463  17.15967       4.688683  95.00916 9.326530 75.49033 10.38516 19.51883       13.95836 
1 1 1 -5  11 5  o 136.3642 6.116385  56.88188       4.818754  60.20810       6.178609  51.71723       7.699011  141.6426 7.293746 131.0858 9.820486 10.55678       12.23277 
1 1 1 -5  11 6  o 158.5143 6.114181  75.92020       5.608236  77.10342       7.117037  73.98189       9.109112  160.2619 7.425449 156.7668 9.715736 3.495087       12.22836 
1 1 1 -5  11 7  o 210.2018 6.844925  132.6865       8.271078  131.7066       10.34024  134.4272       13.78182  209.3285 8.259545 211.0751 10.91751 -1.746628      13.68985 
1 1 1 -5  11 8  o 125.2732 7.220819  47.12802       5.409920  47.12802       5.409920  0.000000       0.000000  125.2732 7.220819 ?        ?        ?              ?        
1 1 1 -5  11 9  f 73.86363 12.05130  16.52517       5.323666  16.52517       5.323666  0.000000       0.000000  73.86363 12.05130 ?        ?        ?              ?        
1 1 1 -5  11 10 o 330.8681 15.72848  335.2912       31.12346  335.2912       31.12346  0.000000       0.000000  330.8681 15.72848 ?        ?        ?              ?        
1 1 1 -5  11 11 o 281.9216 9.673564  240.0816       16.31027  240.0816       16.31027  0.000000       0.000000  281.9216 9.673564 ?        ?        ?              ?        
1 1 1 -5  11 12 o 339.7823 11.04794  350.3253       22.45062  350.3253       22.45062  0.000000       0.000000  339.7823 11.04794 ?        ?        ?              ?        
1 1 1 -5  11 13 o 144.0268 7.396708  62.48525       6.371299  62.48525       6.371299  0.000000       0.000000  144.0268 7.396708 ?        ?        ?              ?        
1 1 1 -5  11 14 o 216.4702 8.525640  141.6340       11.03752  141.6340       11.03752  0.000000       0.000000  216.4702 8.525640 ?        ?        ?              ?        
1 1 1 -5  11 15 o 44.63159 9.892209  6.282419       2.571102  6.282419       2.571102  0.000000       0.000000  44.63159 9.892209 ?        ?        ?              ?        
1 1 1 -5  11 16 f 28.32190 12.11138  0.000000       3.643928  0.000000       3.643928  0.000000       0.000000  28.32190 12.11138 ?        ?        ?              ?        
1 1 1 -5  11 17 o 48.91232 13.93200  7.623087       4.272257  7.623087       4.272257  0.000000       0.000000  48.91232 13.93200 ?        ?        ?              ?        
1 1 1 -5  11 18 o 126.0253 9.881621  48.48685       7.447875  48.48685       7.447875  0.000000       0.000000  126.0253 9.881621 ?        ?        ?              ?        
1 1 1 -5  11 19 o 43.97486 9.068129  6.101320       2.305670  6.101320       2.305670  0.000000       0.000000  43.97486 9.068129 ?        ?        ?              ?        
1 1 1 -5  11 20 o 127.9318 8.686934  49.88427       6.646476  49.88427       6.646476  0.000000       0.000000  127.9318 8.686934 ?        ?        ?              ?        
1 1 1 -5  11 21 o 44.81470 14.64585  6.227508       4.517831  6.227508       4.517831  0.000000       0.000000  44.81470 14.64585 ?        ?        ?              ?        
1 1 1 -5  11 22 o 46.75311 14.12827  7.031753       4.284534  7.031753       4.284534  0.000000       0.000000  46.75311 14.12827 ?        ?        ?              ?        
1 1 1 -5  11 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  11 24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  11 25 o 36.66755 15.36655  1.806388       5.669989  1.806388       5.669989  0.000000       0.000000  36.66755 15.36655 ?        ?        ?              ?        
1 1 1 -5  11 26 o 69.77177 17.05853  17.56646       7.058609  17.56646       7.058609  0.000000       0.000000  69.77177 17.05853 ?        ?        ?              ?        
1 1 1 -5  11 27 o 26.91534 12.63803  -3.878800      5.169959  -3.878800      5.169959  0.000000       0.000000  26.91534 12.63803 ?        ?        ?              ?        
1 1 1 -5  11 28 o 148.2722 13.53386  77.05885       12.00128  77.05885       12.00128  0.000000       0.000000  148.2722 13.53386 ?        ?        ?              ?        
1 1 1 -5  11 29 o 38.64808 16.43769  4.172802       6.646483  4.172802       6.646483  0.000000       0.000000  38.64808 16.43769 ?        ?        ?              ?        
1 1 1 -5  12 1  o 121.3227 6.149329  44.82906       4.285456  46.31066       5.410136  42.33376       7.021074  124.1627 7.285693 118.4828 9.908364 5.679871       12.29866 
1 1 1 -5  12 2  o 127.5709 6.071050  49.11883       4.479331  49.54073       5.669892  48.41828       7.306268  128.4080 7.383057 126.7337 9.639556 1.674294       12.14210 
1 1 1 -5  12 3  o 113.6384 6.232364  40.14417       4.036906  43.83670       5.142974  34.21761       6.515586  120.8032 7.118518 106.4736 10.23211 14.32961       12.46473 
1 1 1 -5  12 4  o 142.4671 7.415022  61.00348       6.317909  61.00348       6.317909  0.000000       0.000000  142.4671 7.415022 ?        ?        ?              ?        
1 1 1 -5  12 5  o 77.59752 8.098191  18.12019       3.758219  18.12019       3.758219  0.000000       0.000000  77.59752 8.098191 ?        ?        ?              ?        
1 1 1 -5  12 6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  12 7  o 218.0228 12.27339  144.4695       16.00341  144.4695       16.00341  0.000000       0.000000  218.0228 12.27339 ?        ?        ?              ?        
1 1 1 -5  12 8  o 129.5884 7.287375  50.52798       5.647856  50.52798       5.647856  0.000000       0.000000  129.5884 7.287375 ?        ?        ?              ?        
1 1 1 -5  12 9  o 163.8517 7.547617  80.85699       7.396172  80.85699       7.396172  0.000000       0.000000  163.8517 7.547617 ?        ?        ?              ?        
1 1 1 -5  12 10 o 212.7207 8.254244  136.5646       10.50107  136.5646       10.50107  0.000000       0.000000  212.7207 8.254244 ?        ?        ?              ?        
1 1 1 -5  12 11 o 192.5213 8.036017  111.8848       9.252647  111.8848       9.252647  0.000000       0.000000  192.5213 8.036017 ?        ?        ?              ?        
1 1 1 -5  12 12 o 138.8051 7.325549  58.10343       6.081236  58.10343       6.081236  0.000000       0.000000  138.8051 7.325549 ?        ?        ?              ?        
1 1 1 -5  12 13 o 170.5926 7.793302  87.92593       7.951116  87.92593       7.951116  0.000000       0.000000  170.5926 7.793302 ?        ?        ?              ?        
1 1 1 -5  12 14 f 98.08125 7.375859  29.05528       4.326581  29.05528       4.326581  0.000000       0.000000  98.08125 7.375859 ?        ?        ?              ?        
1 1 1 -5  12 15 o 57.68370 9.245494  10.11988       3.189551  10.11988       3.189551  0.000000       0.000000  57.68370 9.245494 ?        ?        ?              ?        
1 1 1 -5  12 16 o 71.47321 7.744294  15.47404       3.310331  15.47404       3.310331  0.000000       0.000000  71.47321 7.744294 ?        ?        ?              ?        
1 1 1 -5  12 17 f 91.52254 7.629871  25.38962       4.176299  25.38962       4.176299  0.000000       0.000000  91.52254 7.629871 ?        ?        ?              ?        
1 1 1 -5  12 18 o 42.64433 14.53619  5.399363       4.442804  5.399363       4.442804  0.000000       0.000000  42.64433 14.53619 ?        ?        ?              ?        
1 1 1 -5  12 19 o 146.2102 10.85539  65.97637       9.492254  65.97637       9.492254  0.000000       0.000000  146.2102 10.85539 ?        ?        ?              ?        
1 1 1 -5  12 20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  12 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  12 22 o 109.9670 12.58125  38.25459       8.274329  38.25459       8.274329  0.000000       0.000000  109.9670 12.58125 ?        ?        ?              ?        
1 1 1 -5  12 23 o 59.73838 17.56963  12.43851       6.695551  12.43851       6.695551  0.000000       0.000000  59.73838 17.56963 ?        ?        ?              ?        
1 1 1 -5  12 24 o 90.32926 14.25210  26.95342       7.699343  26.95342       7.699343  0.000000       0.000000  90.32926 14.25210 ?        ?        ?              ?        
1 1 1 -5  12 25 o 93.69468 14.33890  29.69377       8.034835  29.69377       8.034835  0.000000       0.000000  93.69468 14.33890 ?        ?        ?              ?        
1 1 1 -5  12 26 o 48.20887 16.83257  8.547959       5.970838  8.547959       5.970838  0.000000       0.000000  48.20887 16.83257 ?        ?        ?              ?        
1 1 1 -5  12 27 o 52.04290 16.84488  10.82395       5.983080  10.82395       5.983080  0.000000       0.000000  52.04290 16.84488 ?        ?        ?              ?        
1 1 1 -5  13 1  o 290.1244 10.18180  258.3158       17.64570  257.1728       25.54675  259.3586       24.40216  289.3213 14.76417 290.9275 14.02482 -1.606262      20.36360 
1 1 1 -5  13 2  o 102.6517 7.687747  32.46086       4.568445  29.92198       7.286233  34.10551       5.864335  99.08234 12.29591 106.2210 9.231280 -7.138695      15.37549 
1 1 1 -5  13 3  o 175.0909 7.941143  92.68090       8.246299  96.89681       12.60956  89.53047       10.90032  178.4000 11.81840 171.7818 10.61001 6.618210       15.88229 
1 1 1 -5  13 4  o 229.9735 7.431667  160.8870       9.740240  161.8556       12.09462  159.0994       16.43040  231.4767 8.736526 228.4704 12.02463 3.006241       14.86333 
1 1 1 -5  13 5  o 57.30122 7.620616  10.71930       2.489652  14.81408       3.438433  6.206686       3.609600  70.05996 8.206243 44.54247 12.84339 25.51749       15.24123 
1 1 1 -5  13 6  o 178.0428 7.818899  95.62327       8.325616  95.62327       8.325616  0.000000       0.000000  178.0428 7.818899 ?        ?        ?              ?        
1 1 1 -5  13 7  o 179.6675 7.833385  97.41840       8.417155  97.41840       8.417155  0.000000       0.000000  179.6675 7.833385 ?        ?        ?              ?        
1 1 1 -5  13 8  o 171.6847 7.809288  88.98899       8.018431  88.98899       8.018431  0.000000       0.000000  171.6847 7.809288 ?        ?        ?              ?        
1 1 1 -5  13 9  f 105.6588 10.43069  33.98613       6.591210  33.98613       6.591210  0.000000       0.000000  105.6588 10.43069 ?        ?        ?              ?        
1 1 1 -5  13 10 o 133.8602 7.489738  54.10958       5.996040  54.10958       5.996040  0.000000       0.000000  133.8602 7.489738 ?        ?        ?              ?        
1 1 1 -5  13 11 o 83.09216 7.564191  20.86601       3.758970  20.86601       3.758970  0.000000       0.000000  83.09216 7.564191 ?        ?        ?              ?        
1 1 1 -5  13 12 o 202.4584 8.276519  124.2366       10.02143  124.2366       10.02143  0.000000       0.000000  202.4584 8.276519 ?        ?        ?              ?        
1 1 1 -5  13 13 o 129.4709 7.431783  50.71163       5.754550  50.71163       5.754550  0.000000       0.000000  129.4709 7.431783 ?        ?        ?              ?        
1 1 1 -5  13 14 o 130.1873 7.646840  51.35276       5.953834  51.35276       5.953834  0.000000       0.000000  130.1873 7.646840 ?        ?        ?              ?        
1 1 1 -5  13 15 o 75.80127 8.179602  17.45997       3.708130  17.45997       3.708130  0.000000       0.000000  75.80127 8.179602 ?        ?        ?              ?        
1 1 1 -5  13 16 o 49.48428 14.22698  7.905544       4.434983  7.905544       4.434983  0.000000       0.000000  49.48428 14.22698 ?        ?        ?              ?        
1 1 1 -5  13 17 o 64.67889 12.54417  13.44380       4.677230  13.44380       4.677230  0.000000       0.000000  64.67889 12.54417 ?        ?        ?              ?        
1 1 1 -5  13 18 o 131.3465 10.36759  53.21878       8.144091  53.21878       8.144091  0.000000       0.000000  131.3465 10.36759 ?        ?        ?              ?        
1 1 1 -5  13 19 o 83.40228 13.87531  22.08474       6.920967  22.08474       6.920967  0.000000       0.000000  83.40228 13.87531 ?        ?        ?              ?        
1 1 1 -5  13 20 o 108.0686 12.39089  36.84694       8.008448  36.84694       8.008448  0.000000       0.000000  108.0686 12.39089 ?        ?        ?              ?        
1 1 1 -5  13 21 o 53.96397 16.10126  9.875051       5.590868  9.875051       5.590868  0.000000       0.000000  53.96397 16.10126 ?        ?        ?              ?        
1 1 1 -5  13 22 f 42.29412 16.30407  4.819335       5.831144  4.819335       5.831144  0.000000       0.000000  42.29412 16.30407 ?        ?        ?              ?        
1 1 1 -5  13 23 o 33.98952 14.72558  0.6235081      5.522688  0.6235081      5.522688  0.000000       0.000000  33.98952 14.72558 ?        ?        ?              ?        
1 1 1 -5  13 24 o 67.24084 16.55452  16.72861       6.612776  16.72861       6.612776  0.000000       0.000000  67.24084 16.55452 ?        ?        ?              ?        
1 1 1 -5  13 25 o 51.89071 17.45862  10.59931       6.407962  10.59931       6.407962  0.000000       0.000000  51.89071 17.45862 ?        ?        ?              ?        
1 1 1 -5  13 26 f 37.74463 15.54655  4.131056       5.663218  4.131056       5.663218  0.000000       0.000000  37.74463 15.54655 ?        ?        ?              ?        
1 1 1 -5  14 1  o 118.6258 6.535254  43.48462       4.391671  45.37825       5.474432  40.06578       7.355795  122.6105 7.465610 114.6411 10.72860 7.969376       13.07051 
1 1 1 -5  14 2  o 67.47226 9.222691  14.53471       3.409195  13.47743       5.943203  15.05322       4.162046  64.57832 15.56984 70.36620 9.890004 -5.787888      18.44538 
1 1 1 -5  14 3  o 92.98145 6.561226  28.04997       3.373026  32.78614       4.289896  20.38050       5.459029  104.2840 6.878325 81.67888 11.17530 22.60514       13.12245 
1 1 1 -5  14 4  o 180.0486 6.688153  98.77497       6.897874  99.56838       8.622305  97.36445       11.49654  181.4678 7.944702 178.6295 10.76138 2.838303       13.37631 
1 1 1 -5  14 5  o 105.2071 7.582321  33.44237       4.770825  33.44237       4.770825  0.000000       0.000000  105.2071 7.582321 ?        ?        ?              ?        
1 1 1 -5  14 6  o 232.5257 8.845668  164.0382       12.30121  164.0382       12.30121  0.000000       0.000000  232.5257 8.845668 ?        ?        ?              ?        
1 1 1 -5  14 7  o 31.19591 10.58242  2.771602       2.354537  2.771602       2.354537  0.000000       0.000000  31.19591 10.58242 ?        ?        ?              ?        
1 1 1 -5  14 8  o 28.88038 11.30679  1.579510       2.837982  1.579510       2.837982  0.000000       0.000000  28.88038 11.30679 ?        ?        ?              ?        
1 1 1 -5  14 9  o 38.07185 12.16734  4.398680       3.129159  4.398680       3.129159  0.000000       0.000000  38.07185 12.16734 ?        ?        ?              ?        
1 1 1 -5  14 10 o 99.29601 7.809047  29.87957       4.637417  29.87957       4.637417  0.000000       0.000000  99.29601 7.809047 ?        ?        ?              ?        
1 1 1 -5  14 11 o 33.90925 13.21345  2.347207       3.861951  2.347207       3.861951  0.000000       0.000000  33.90925 13.21345 ?        ?        ?              ?        
1 1 1 -5  14 12 o 41.93526 14.03629  5.274410       4.141737  5.274410       4.141737  0.000000       0.000000  41.93526 14.03629 ?        ?        ?              ?        
1 1 1 -5  14 13 o 67.79341 8.282581  13.98580       3.358145  13.98580       3.358145  0.000000       0.000000  67.79341 8.282581 ?        ?        ?              ?        
1 1 1 -5  14 14 o 118.4766 10.56761  43.24453       7.487822  43.24453       7.487822  0.000000       0.000000  118.4766 10.56761 ?        ?        ?              ?        
1 1 1 -5  14 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  14 16 o 26.52018 10.93236  0.7788455      2.803287  0.7788455      2.803287  0.000000       0.000000  26.52018 10.93236 ?        ?        ?              ?        
1 1 1 -5  14 17 o 56.48354 13.96232  10.52957       4.689701  10.52957       4.689701  0.000000       0.000000  56.48354 13.96232 ?        ?        ?              ?        
1 1 1 -5  14 18 o 78.51051 8.499730  18.92253       3.990977  18.92253       3.990977  0.000000       0.000000  78.51051 8.499730 ?        ?        ?              ?        
1 1 1 -5  14 19 o 72.12565 9.316138  16.12177       4.018574  16.12177       4.018574  0.000000       0.000000  72.12565 9.316138 ?        ?        ?              ?        
1 1 1 -5  14 20 f 78.39659 9.140670  19.12677       4.285697  19.12677       4.285697  0.000000       0.000000  78.39659 9.140670 ?        ?        ?              ?        
1 1 1 -5  14 21 o 51.81423 12.16676  9.017963       3.705873  9.017963       3.705873  0.000000       0.000000  51.81423 12.16676 ?        ?        ?              ?        
1 1 1 -5  14 22 o 38.59751 15.44518  3.812977       5.404497  3.812977       5.404497  0.000000       0.000000  38.59751 15.44518 ?        ?        ?              ?        
1 1 1 -5  14 23 o 141.3219 12.85953  68.21894       10.86878  68.21894       10.86878  0.000000       0.000000  141.3219 12.85953 ?        ?        ?              ?        
1 1 1 -5  14 24 o 48.77090 16.71670  9.456962       5.875975  9.456962       5.875975  0.000000       0.000000  48.77090 16.71670 ?        ?        ?              ?        
1 1 1 -5  15 1  o 156.1677 7.276372  74.53451       6.792219  78.00579       9.760583  71.27521       9.457866  159.7145 10.21845 152.6210 10.36174 7.093445       14.55274 
1 1 1 -5  15 2  o 77.46198 7.852096  20.34606       3.212207  27.43212       4.313571  11.52481       4.812818  95.18452 7.577472 59.73944 13.75513 35.44508       15.70419 
1 1 1 -5  15 3  o 135.3731 7.671053  54.55754       6.051824  63.62312       9.993416  49.30765       7.604862  143.7346 11.62536 127.0116 10.01156 16.72295       15.34211 
1 1 1 -5  15 4  f 69.46931 8.426011  14.66124       3.500752  14.66124       3.500752  0.000000       0.000000  69.46931 8.426011 ?        ?        ?              ?        
1 1 1 -5  15 5  o 108.8001 7.694352  35.87822       5.006655  35.87822       5.006655  0.000000       0.000000  108.8001 7.694352 ?        ?        ?              ?        
1 1 1 -5  15 6  o 59.49582 9.758464  10.82183       3.472276  10.82183       3.472276  0.000000       0.000000  59.49582 9.758464 ?        ?        ?              ?        
1 1 1 -5  15 7  o 137.0168 7.634734  56.93066       6.256250  56.93066       6.256250  0.000000       0.000000  137.0168 7.634734 ?        ?        ?              ?        
1 1 1 -5  15 8  o 87.76576 8.163042  23.41756       4.284730  23.41756       4.284730  0.000000       0.000000  87.76576 8.163042 ?        ?        ?              ?        
1 1 1 -5  15 9  o 54.51251 10.23846  9.402006       3.215358  9.402006       3.215358  0.000000       0.000000  54.51251 10.23846 ?        ?        ?              ?        
1 1 1 -5  15 10 o 93.22639 7.855213  26.41976       4.379688  26.41976       4.379688  0.000000       0.000000  93.22639 7.855213 ?        ?        ?              ?        
1 1 1 -5  15 11 f 152.9217 11.72587  72.61267       10.72409  72.61267       10.72409  0.000000       0.000000  152.9217 11.72587 ?        ?        ?              ?        
1 1 1 -5  15 12 o 69.26856 14.62903  15.73343       5.870301  15.73343       5.870301  0.000000       0.000000  69.26856 14.62903 ?        ?        ?              ?        
1 1 1 -5  15 13 o 41.84104 13.32660  5.479903       3.756274  5.479903       3.756274  0.000000       0.000000  41.84104 13.32660 ?        ?        ?              ?        
1 1 1 -5  15 14 o 57.81413 16.56618  11.21797       6.022387  11.21797       6.022387  0.000000       0.000000  57.81413 16.56618 ?        ?        ?              ?        
1 1 1 -5  15 15 o 44.80299 15.93008  5.990375       5.366314  5.990375       5.366314  0.000000       0.000000  44.80299 15.93008 ?        ?        ?              ?        
1 1 1 -5  15 16 o 171.9225 8.440614  90.89065       8.678668  90.89065       8.678668  0.000000       0.000000  171.9225 8.440614 ?        ?        ?              ?        
1 1 1 -5  15 17 o 112.8606 8.436732  39.30840       5.694595  39.30840       5.694595  0.000000       0.000000  112.8606 8.436732 ?        ?        ?              ?        
1 1 1 -5  15 18 o 26.66348 11.32414  0.4251694      3.146162  0.4251694      3.146162  0.000000       0.000000  26.66348 11.32414 ?        ?        ?              ?        
1 1 1 -5  15 19 o 94.53669 7.869104  27.72839       4.449098  27.72839       4.449098  0.000000       0.000000  94.53669 7.869104 ?        ?        ?              ?        
1 1 1 -5  15 20 o 99.92448 13.73789  33.94426       8.209908  33.94426       8.209908  0.000000       0.000000  99.92448 13.73789 ?        ?        ?              ?        
1 1 1 -5  15 21 o 97.80593 13.46973  33.11777       7.878987  33.11777       7.878987  0.000000       0.000000  97.80593 13.46973 ?        ?        ?              ?        
1 1 1 -5  15 22 o 62.79623 17.41628  16.07882       6.769633  16.07882       6.769633  0.000000       0.000000  62.79623 17.41628 ?        ?        ?              ?        
1 1 1 -5  16 1  o 181.6442 6.761243  100.2737       7.106474  97.92396       8.938231  104.3114       11.71672  179.2972 8.335504 183.9913 10.64786 -4.694077      13.52249 
1 1 1 -5  16 2  o 90.23875 8.174043  24.78942       4.411398  24.78942       4.411398  0.000000       0.000000  90.23875 8.174043 ?        ?        ?              ?        
1 1 1 -5  16 3  o 96.51976 7.779620  28.31699       4.490771  28.31699       4.490771  0.000000       0.000000  96.51976 7.779620 ?        ?        ?              ?        
1 1 1 -5  16 4  o 80.77480 10.97445  20.15829       5.301577  20.15829       5.301577  0.000000       0.000000  80.77480 10.97445 ?        ?        ?              ?        
1 1 1 -5  16 5  o 79.57102 11.14991  19.59307       5.306066  19.59307       5.306066  0.000000       0.000000  79.57102 11.14991 ?        ?        ?              ?        
1 1 1 -5  16 6  o 100.4497 7.958675  30.71864       4.781188  30.71864       4.781188  0.000000       0.000000  100.4497 7.958675 ?        ?        ?              ?        
1 1 1 -5  16 7  o 42.44125 15.53194  4.936067       5.146176  4.936067       5.146176  0.000000       0.000000  42.44125 15.53194 ?        ?        ?              ?        
1 1 1 -5  16 8  o 96.02403 13.65951  29.12727       7.844431  29.12727       7.844431  0.000000       0.000000  96.02403 13.65951 ?        ?        ?              ?        
1 1 1 -5  16 9  o 145.5979 8.164084  64.71976       7.109007  64.71976       7.109007  0.000000       0.000000  145.5979 8.164084 ?        ?        ?              ?        
1 1 1 -5  16 10 o 112.1345 8.130557  38.42206       5.452628  38.42206       5.452628  0.000000       0.000000  112.1345 8.130557 ?        ?        ?              ?        
1 1 1 -5  16 11 o 27.07798 11.82218  -0.4278891     3.617158  -0.4278891     3.617158  0.000000       0.000000  27.07798 11.82218 ?        ?        ?              ?        
1 1 1 -5  16 12 o 38.56710 15.66075  2.708011       5.645366  2.708011       5.645366  0.000000       0.000000  38.56710 15.66075 ?        ?        ?              ?        
1 1 1 -5  16 13 o 100.6263 8.647650  31.21288       5.204225  31.21288       5.204225  0.000000       0.000000  100.6263 8.647650 ?        ?        ?              ?        
1 1 1 -5  16 14 o 87.67014 9.258812  23.88310       4.854598  23.88310       4.854598  0.000000       0.000000  87.67014 9.258812 ?        ?        ?              ?        
1 1 1 -5  16 15 o 131.4516 8.318406  53.50297       6.539619  53.50297       6.539619  0.000000       0.000000  131.4516 8.318406 ?        ?        ?              ?        
1 1 1 -5  16 16 o 39.22477 13.10105  4.955418       3.608116  4.955418       3.608116  0.000000       0.000000  39.22477 13.10105 ?        ?        ?              ?        
1 1 1 -5  16 17 f 47.64978 16.88713  7.895174       6.025772  7.895174       6.025772  0.000000       0.000000  47.64978 16.88713 ?        ?        ?              ?        
1 1 1 -5  16 18 o 36.26890 11.83957  4.354747       2.952691  4.354747       2.952691  0.000000       0.000000  36.26890 11.83957 ?        ?        ?              ?        
1 1 1 -5  16 19 o 68.38959 10.07830  15.30855       4.122149  15.30855       4.122149  0.000000       0.000000  68.38959 10.07830 ?        ?        ?              ?        
1 1 1 -5  16 20 o 90.29474 11.51062  27.85574       6.215949  27.85574       6.215949  0.000000       0.000000  90.29474 11.51062 ?        ?        ?              ?        
1 1 1 -5  17 1  o 82.49921 8.700184  20.87059       4.292641  20.87059       4.292641  0.000000       0.000000  82.49921 8.700184 ?        ?        ?              ?        
1 1 1 -5  17 2  o 129.1418 8.017353  50.95782       6.192188  50.95782       6.192188  0.000000       0.000000  129.1418 8.017353 ?        ?        ?              ?        
1 1 1 -5  17 3  o 77.46178 9.254077  18.47091       4.287132  18.47091       4.287132  0.000000       0.000000  77.46178 9.254077 ?        ?        ?              ?        
1 1 1 -5  17 4  o 32.98504 14.46469  -0.5654858     5.468018  -0.5654858     5.468018  0.000000       0.000000  32.98504 14.46469 ?        ?        ?              ?        
1 1 1 -5  17 5  o 62.88444 16.05642  13.38531       6.059648  13.38531       6.059648  0.000000       0.000000  62.88444 16.05642 ?        ?        ?              ?        
1 1 1 -5  17 6  o 41.30677 15.72995  4.400333       5.384639  4.400333       5.384639  0.000000       0.000000  41.30677 15.72995 ?        ?        ?              ?        
1 1 1 -5  17 7  o 35.87368 14.21818  2.673093       4.537982  2.673093       4.537982  0.000000       0.000000  35.87368 14.21818 ?        ?        ?              ?        
1 1 1 -5  17 8  o 86.00163 9.311673  22.90473       4.789396  22.90473       4.789396  0.000000       0.000000  86.00163 9.311673 ?        ?        ?              ?        
1 1 1 -5  17 9  o 51.19166 13.16794  8.734859       4.054458  8.734859       4.054458  0.000000       0.000000  51.19166 13.16794 ?        ?        ?              ?        
1 1 1 -5  17 10 o 34.96521 13.36552  3.055101       3.896784  3.055101       3.896784  0.000000       0.000000  34.96521 13.36552 ?        ?        ?              ?        
1 1 1 -5  17 11 o 48.37632 15.26545  7.925121       4.937588  7.925121       4.937588  0.000000       0.000000  48.37632 15.26545 ?        ?        ?              ?        
1 1 1 -5  17 12 o 114.2510 8.873758  40.76455       6.063366  40.76455       6.063366  0.000000       0.000000  114.2510 8.873758 ?        ?        ?              ?        
1 1 1 -5  17 13 o 31.02775 12.53212  1.873405       3.594324  1.873405       3.594324  0.000000       0.000000  31.02775 12.53212 ?        ?        ?              ?        
1 1 1 -5  17 14 o 48.55123 13.03036  8.176631       3.862619  8.176631       3.862619  0.000000       0.000000  48.55123 13.03036 ?        ?        ?              ?        
1 1 1 -5  17 15 o 79.15266 10.07984  20.27989       4.771618  20.27989       4.771618  0.000000       0.000000  79.15266 10.07984 ?        ?        ?              ?        
1 1 1 -5  17 16 o 97.41931 8.917462  30.46456       5.195563  30.46456       5.195563  0.000000       0.000000  97.41931 8.917462 ?        ?        ?              ?        
1 1 1 -5  17 17 o 31.82960 13.09942  2.281613       4.016580  2.281613       4.016580  0.000000       0.000000  31.82960 13.09942 ?        ?        ?              ?        
1 1 1 -5  17 18 o 81.98969 11.94971  23.47542       5.859531  23.47542       5.859531  0.000000       0.000000  81.98969 11.94971 ?        ?        ?              ?        
1 1 1 -5  18 1  o 50.15092 17.78473  8.306245       6.684376  8.306245       6.684376  0.000000       0.000000  50.15092 17.78473 ?        ?        ?              ?        
1 1 1 -5  18 2  f 39.11072 13.87691  4.616283       4.070119  4.616283       4.070119  0.000000       0.000000  39.11072 13.87691 ?        ?        ?              ?        
1 1 1 -5  18 3  o 41.24607 13.84026  5.440558       4.026958  5.440558       4.026958  0.000000       0.000000  41.24607 13.84026 ?        ?        ?              ?        
1 1 1 -5  18 4  o 41.89943 13.53604  5.733263       3.864810  5.733263       3.864810  0.000000       0.000000  41.89943 13.53604 ?        ?        ?              ?        
1 1 1 -5  18 5  o 70.97770 10.57076  15.97873       4.487189  15.97873       4.487189  0.000000       0.000000  70.97770 10.57076 ?        ?        ?              ?        
1 1 1 -5  18 6  o 86.93166 9.587305  23.78055       4.984491  23.78055       4.984491  0.000000       0.000000  86.93166 9.587305 ?        ?        ?              ?        
1 1 1 -5  18 7  o 118.5419 13.97714  46.95863       9.909154  46.95863       9.909154  0.000000       0.000000  118.5419 13.97714 ?        ?        ?              ?        
1 1 1 -5  18 8  o 47.77103 13.19687  7.843859       3.895254  7.843859       3.895254  0.000000       0.000000  47.77103 13.19687 ?        ?        ?              ?        
1 1 1 -5  18 9  o 82.48888 9.605820  21.65146       4.738885  21.65146       4.738885  0.000000       0.000000  82.48888 9.605820 ?        ?        ?              ?        
1 1 1 -5  18 10 o 57.75318 16.95770  12.60019       6.241843  12.60019       6.241843  0.000000       0.000000  57.75318 16.95770 ?        ?        ?              ?        
1 1 1 -5  18 11 o 40.30844 13.25882  5.580811       3.700414  5.580811       3.700414  0.000000       0.000000  40.30844 13.25882 ?        ?        ?              ?        
1 1 1 -5  18 12 o 41.99820 13.60626  6.258206       3.902933  6.258206       3.902933  0.000000       0.000000  41.99820 13.60626 ?        ?        ?              ?        
1 1 1 -5  18 13 o 61.08140 12.18048  13.10738       4.293516  13.10738       4.293516  0.000000       0.000000  61.08140 12.18048 ?        ?        ?              ?        
1 1 1 -5  18 14 o 45.56933 16.17478  8.153215       5.530171  8.153215       5.530171  0.000000       0.000000  45.56933 16.17478 ?        ?        ?              ?        
1 1 1 -5  19 1  o 45.32556 15.63964  7.358002       5.147194  7.358002       5.147194  0.000000       0.000000  45.32556 15.63964 ?        ?        ?              ?        
1 1 1 -5  19 2  o 56.57292 12.94109  11.23362       4.283509  11.23362       4.283509  0.000000       0.000000  56.57292 12.94109 ?        ?        ?              ?        
1 1 1 -5  19 3  o 64.66171 12.09609  14.35443       4.505806  14.35443       4.505806  0.000000       0.000000  64.66171 12.09609 ?        ?        ?              ?        
1 1 1 -5  19 4  o 109.8695 9.294365  38.82500       6.107214  38.82500       6.107214  0.000000       0.000000  109.8695 9.294365 ?        ?        ?              ?        
1 1 1 -5  19 5  o 50.48944 14.01909  9.301535       4.383616  9.301535       4.383616  0.000000       0.000000  50.48944 14.01909 ?        ?        ?              ?        
1 1 1 -5  19 6  o 52.81343 12.73856  9.929789       3.977008  9.929789       3.977008  0.000000       0.000000  52.81343 12.73856 ?        ?        ?              ?        
1 1 1 -5  19 7  o 46.46206 13.39998  7.872462       3.928825  7.872462       3.928825  0.000000       0.000000  46.46206 13.39998 ?        ?        ?              ?        
1 1 1 -5  19 8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -5  19 9  o 37.16798 13.11196  4.808549       3.628740  4.808549       3.628740  0.000000       0.000000  37.16798 13.11196 ?        ?        ?              ?        
1 1 1 -5  19 10 o 35.56985 14.34324  3.788159       4.699975  3.788159       4.699975  0.000000       0.000000  35.56985 14.34324 ?        ?        ?              ?        
1 1 1 -4  0  1  o 507.0377 63.40176  833.9291       184.1260  833.9291       184.1260  0.000000       0.000000  507.0377 63.40176 507.0377 63.40176 -0.000000      0.000000 
1 1 1 -4  0  2  o 14.86747 3.704703  0.8681033      0.3093988 0.6617521      0.4274485 1.095195       0.4484161 12.40003 5.479493 17.33491 4.987429 -0.000000      0.000000 
1 1 1 -4  0  3  o 79.84099 6.050093  19.72758       2.807591  20.14088       3.970743  19.31437       3.970323  80.74385 8.433332 78.93813 8.677178 -0.000000      0.000000 
1 1 1 -4  0  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  10 o 200.2831 10.45284  121.2019       12.44272  0.000000       0.000000  121.2019       12.44272  200.2831 10.45284 200.2831 10.45284 -0.000000      0.000000 
1 1 1 -4  0  11 o 138.3680 8.885468  58.04571       7.283428  0.000000       0.000000  58.04571       7.283428  138.3680 8.885468 138.3680 8.885468 -0.000000      0.000000 
1 1 1 -4  0  12 f 21.13490 10.47945  1.967869       1.597985  0.000000       0.000000  1.967869       1.597985  21.13490 10.47945 21.13490 10.47945 -0.000000      0.000000 
1 1 1 -4  0  13 o 456.5100 19.67025  630.3125       53.47715  0.000000       0.000000  630.3125       53.47715  456.5100 19.67025 456.5100 19.67025 -0.000000      0.000000 
1 1 1 -4  0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  16 o 86.01109 9.589857  22.96026       4.776092  0.000000       0.000000  22.96026       4.776092  86.01109 9.589857 86.01109 9.589857 -0.000000      0.000000 
1 1 1 -4  0  17 o 282.7556 13.76881  241.4935       23.15791  0.000000       0.000000  241.4935       23.15791  282.7556 13.76881 282.7556 13.76881 -0.000000      0.000000 
1 1 1 -4  0  18 o 191.5735 7.656830  110.9828       8.698324  109.6562       11.98408  112.4597       12.64510  190.4005 10.59933 192.7466 11.05271 -0.000000      0.000000 
1 1 1 -4  0  19 o 229.2231 8.395682  158.2680       11.39815  141.1985       15.61243  177.7499       16.67924  215.8708 12.18161 242.5753 11.55675 -0.000000      0.000000 
1 1 1 -4  0  20 o 37.70466 10.43448  5.005671       2.639824  1.780312       3.379124  10.05678       4.228715  23.34838 13.87210 52.06094 15.59098 -0.000000      0.000000 
1 1 1 -4  0  21 o 132.8388 7.495407  54.72300       5.767476  59.68223       7.761305  48.60740       8.618811  140.1127 9.357924 125.5649 11.71127 -0.000000      0.000000 
1 1 1 -4  0  22 o 358.8206 11.52732  391.7084       24.57955  361.8480       34.10427  423.9840       35.45662  344.3849 16.64708 373.2563 15.94966 -0.000000      0.000000 
1 1 1 -4  0  23 o 50.45559 10.86549  8.786808       2.772868  6.944460       3.380675  12.57419       4.847156  41.81650 14.84479 59.09467 15.87036 -0.000000      0.000000 
1 1 1 -4  0  24 o 183.7865 8.068892  103.2384       8.737682  104.3659       11.77965  101.8592       13.02839  185.1361 10.72113 182.4368 12.06173 -0.000000      0.000000 
1 1 1 -4  0  25 o 163.7367 10.13629  81.77641       9.838764  81.77641       9.838764  0.000000       0.000000  163.7367 10.13629 163.7367 10.13629 -0.000000      0.000000 
1 1 1 -4  0  26 o 250.5094 13.89570  192.8992       20.67211  0.000000       0.000000  192.8992       20.67211  250.5094 13.89570 250.5094 13.89570 -0.000000      0.000000 
1 1 1 -4  0  27 o 207.9697 11.31990  132.3251       13.98423  132.3251       13.98423  0.000000       0.000000  207.9697 11.31990 207.9697 11.31990 -0.000000      0.000000 
1 1 1 -4  0  28 o 59.45734 13.90959  12.35021       4.299061  12.35021       4.299061  0.000000       0.000000  59.45734 13.90959 59.45734 13.90959 -0.000000      0.000000 
1 1 1 -4  0  29 o 86.56950 10.72158  23.75844       5.322129  23.75844       5.322129  0.000000       0.000000  86.56950 10.72158 86.56950 10.72158 -0.000000      0.000000 
1 1 1 -4  0  30 o 184.2328 13.03069  105.7507       14.19257  0.000000       0.000000  105.7507       14.19257  184.2328 13.03069 184.2328 13.03069 -0.000000      0.000000 
1 1 1 -4  0  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  32 o 153.2996 14.46692  75.67094       12.99224  0.000000       0.000000  75.67094       12.99224  153.2996 14.46692 153.2996 14.46692 -0.000000      0.000000 
1 1 1 -4  0  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  0  34 o 99.93000 16.83103  35.46662       9.201812  0.000000       0.000000  35.46662       9.201812  99.93000 16.83103 99.93000 16.83103 -0.000000      0.000000 
1 1 1 -4  0  35 o 155.4758 15.72173  84.32017       14.27602  0.000000       0.000000  84.32017       14.27602  155.4758 15.72173 155.4758 15.72173 -0.000000      0.000000 
1 1 1 -4  1  1  o 321.3519 15.19408  313.9716       27.59480  305.2577       47.17619  318.5036       34.02216  317.4075 24.85188 325.2963 17.48785 -7.888794      30.38817 
1 1 1 -4  1  2  o 219.0791 16.87482  145.8008       21.96399  165.9192       31.20890  126.0573       30.91670  234.2781 22.27412 203.8800 25.35550 30.39809       33.74963 
1 1 1 -4  1  3  o 287.0696 22.25237  252.0814       38.18404  245.7200       54.37950  258.2683       53.62909  283.3704 32.08739 290.7687 30.83944 -7.398315      44.50473 
1 1 1 -4  1  4  o 456.3416 53.93963  666.9557       147.2124  666.9557       147.2124  0.000000       0.000000  456.3416 53.93963 ?        ?        ?              ?        
1 1 1 -4  1  5  o 458.1651 38.49174  677.4943       105.4608  687.6558       149.1029  667.3215       149.1852  461.8856 53.97657 454.4446 54.89068 7.441010       76.98348 
1 1 1 -4  1  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  1  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  1  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  1  9  o 354.8203 11.06661  380.9685       23.40435  418.5928       33.20760  343.8335       32.99097  372.4235 14.90919 337.2171 16.35834 35.20633       22.13321 
1 1 1 -4  1  10 o 439.2613 18.84059  585.5686       49.49529  0.000000       0.000000  585.5686       49.49529  ?        ?        439.2613 18.84059 ?              ?        
1 1 1 -4  1  11 o 263.6333 12.48366  209.1142       19.68287  0.000000       0.000000  209.1142       19.68287  ?        ?        263.6333 12.48366 ?              ?        
1 1 1 -4  1  12 o 94.52941 7.982635  26.78103       4.512940  0.000000       0.000000  26.78103       4.512940  ?        ?        94.52941 7.982635 ?              ?        
1 1 1 -4  1  13 o 240.0203 8.444227  173.1155       12.11275  179.9225       17.08309  166.2331       17.17734  244.7914 11.66874 235.2492 12.20903 9.542191       16.88845 
1 1 1 -4  1  14 o 596.9676 17.76951  1083.137       63.43770  1094.179       89.59969  1072.039       89.82968  600.0807 24.96609 593.8544 25.29260 6.226318       35.53901 
1 1 1 -4  1  15 o 174.8568 7.248728  91.68296       7.579051  93.17371       10.68411  90.17293       10.75301  176.2930 10.13344 173.4206 10.36772 2.872452       14.49746 
1 1 1 -4  1  16 o 268.4382 13.13473  216.4796       21.08685  0.000000       0.000000  216.4796       21.08685  ?        ?        268.4382 13.13473 ?              ?        
1 1 1 -4  1  17 o 215.7170 8.159981  140.4828       10.47000  126.3429       15.02050  153.8458       14.60200  205.0447 12.24868 226.3893 10.78476 -21.34451      16.31996 
1 1 1 -4  1  18 o 229.0055 6.690918  149.7005       8.809509  131.5716       10.80832  185.5804       15.20543  209.4343 8.629067 248.5766 10.22804 -39.14223      13.38184 
1 1 1 -4  1  19 o 453.3506 12.06287  621.7151       30.79478  630.5663       53.57892  617.3489       37.63146  454.6162 19.70619 452.0850 13.91825 2.531189       24.12575 
1 1 1 -4  1  20 o 249.7717 9.129996  189.8863       13.53780  168.8787       19.54001  209.2784       18.77367  236.1963 13.83265 263.3470 11.91995 -27.15076      18.25999 
1 1 1 -4  1  21 o 110.3563 5.817699  37.27394       3.629420  38.77248       4.507168  34.50997       6.121177  113.6713 6.629893 107.0413 9.561748 6.630028       11.63540 
1 1 1 -4  1  22 o 248.6559 6.318970  186.2921       9.394916  180.8176       13.17534  191.9551       13.40036  244.9278 8.994506 252.3840 8.877858 -7.456161      12.63794 
1 1 1 -4  1  23 o 329.4039 7.687117  329.1366       15.13852  317.5010       21.30240  341.0083       21.51741  323.4616 11.01183 335.3463 10.72878 -11.88467      15.37423 
1 1 1 -4  1  24 o 376.0954 8.529330  432.0441       19.18413  434.0774       27.05341  429.9876       27.20817  377.0275 11.99783 375.1633 12.12642 1.864166       17.05866 
1 1 1 -4  1  25 o 63.45509 6.279770  12.20384       2.383164  12.21010       3.364997  12.19754       3.375633  63.47299 8.864401 63.43718 8.897440 0.3580856E-01  12.55954 
1 1 1 -4  1  26 o 110.6847 5.985641  37.65720       3.845149  34.90170       6.103572  39.47043       4.951206  107.0741 9.531326 114.2952 7.243302 -7.221138      11.97128 
1 1 1 -4  1  27 o 55.89171 6.934805  9.724687       2.259197  10.20984       3.118217  9.188633       3.277723  57.90096 9.004803 53.88245 10.54891 4.018509       13.86961 
1 1 1 -4  1  28 o 231.5846 8.870170  163.6169       12.28536  163.6169       12.28536  0.000000       0.000000  231.5846 8.870170 ?        ?        ?              ?        
1 1 1 -4  1  29 o 89.15584 8.651836  25.87897       3.824060  23.39653       7.491199  26.75383       4.447133  84.56441 15.37864 93.74728 7.931862 -9.182869      17.30367 
1 1 1 -4  1  30 f 133.4686 10.11832  55.05806       8.076694  0.000000       0.000000  55.05806       8.076694  ?        ?        133.4686 10.11832 ?              ?        
1 1 1 -4  1  31 o 127.6593 6.987329  45.69091       4.912368  64.03828       9.443916  38.88531       5.751732  142.9096 11.04954 112.4089 8.555621 30.50069       13.97466 
1 1 1 -4  1  32 o 73.90426 10.56656  17.25770       4.670348  0.000000       0.000000  17.25770       4.670348  ?        ?        73.90426 10.56656 ?              ?        
1 1 1 -4  1  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  1  34 o 35.10529 10.56706  2.208202       3.882066  2.546169       5.209131  1.786034       5.821990  35.11961 14.72389 35.09095 15.16107 0.2865982E-01  21.13412 
1 1 1 -4  1  35 o 104.7874 11.74897  43.30140       7.104664  50.27151       10.20784  36.75261       9.894507  115.8114 14.73792 93.76347 18.30156 22.04797       23.49794 
1 1 1 -4  2  1  o 790.5753 28.78979  1953.644       128.5060  1898.555       219.3631  1982.427       158.5622  776.9980 47.20602 804.1525 32.96969 -27.15442      57.57959 
1 1 1 -4  2  2  o 289.5930 18.67277  252.8646       32.34022  252.8646       32.34022  0.000000       0.000000  289.5930 18.67277 ?        ?        ?              ?        
1 1 1 -4  2  3  o 425.3334 18.15337  549.7715       46.17477  555.5884       65.75905  544.1138       64.85239  427.5404 25.71770 423.1263 25.62770 4.414124       36.30673 
1 1 1 -4  2  4  o 428.0211 49.83214  584.4179       127.5619  584.4179       127.5619  0.000000       0.000000  428.0211 49.83214 ?        ?        ?              ?        
1 1 1 -4  2  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  2  6  o 148.9548 16.21875  66.93681       14.44834  66.93681       14.44834  0.000000       0.000000  148.9548 16.21875 ?        ?        ?              ?        
1 1 1 -4  2  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  2  8  o 451.9720 56.31726  689.8239       152.2297  0.000000       0.000000  689.8239       152.2297  ?        ?        451.9720 56.31726 ?              ?        
1 1 1 -4  2  9  o 531.2650 36.34505  1003.235       70.32903  1026.692       75.11918  836.7106       200.1506  580.2492 21.64662 482.2807 69.39219 97.96851       72.69011 
1 1 1 -4  2  10 o 199.6703 7.401433  119.8672       8.814393  131.1239       12.54901  108.9055       12.38351  208.9673 10.04118 190.3732 10.87656 18.59409       14.80287 
1 1 1 -4  2  11 o 152.3357 9.214878  69.61898       8.395329  0.000000       0.000000  69.61898       8.395329  ?        ?        152.3357 9.214878 ?              ?        
1 1 1 -4  2  12 f 441.0168 18.98697  588.6111       50.07915  588.6111       50.07915  0.000000       0.000000  441.0168 18.98697 ?        ?        ?              ?        
1 1 1 -4  2  13 o 399.8140 17.44690  482.1873       41.71791  482.1873       41.71791  0.000000       0.000000  399.8140 17.44690 ?        ?        ?              ?        
1 1 1 -4  2  14 o 394.1154 17.25825  467.9597       40.67865  467.9597       40.67865  0.000000       0.000000  394.1154 17.25825 ?        ?        ?              ?        
1 1 1 -4  2  15 o 194.0505 7.399622  112.8502       8.585118  116.3785       12.29993  109.4983       11.98845  197.0079 10.43933 191.0932 10.48990 5.914673       14.79924 
1 1 1 -4  2  16 o 374.3439 10.38044  427.3304       21.74394  404.9493       37.66310  438.5197       26.63025  366.4733 17.18412 382.2146 11.64989 -15.74136      20.76088 
1 1 1 -4  2  17 o 388.9830 12.28018  458.1084       28.50736  427.9843       40.57552  487.4724       40.06040  376.1711 18.03567 401.7949 16.67111 -25.62378      24.56036 
1 1 1 -4  2  18 o 389.6082 12.23641  459.9574       28.50858  459.2410       40.61625  460.6530       40.02469  389.2672 17.44639 389.9492 17.16223 -0.6819458     24.47282 
1 1 1 -4  2  19 o 349.2401 9.822694  367.3939       19.32485  372.2409       33.60472  364.9990       23.62136  350.3427 16.03840 348.1375 11.34509 2.205200       19.64539 
1 1 1 -4  2  20 f 296.7182 10.16433  267.6474       17.98703  251.0669       25.82611  283.2661       25.06593  287.5844 15.01577 305.8520 13.70333 -18.26764      20.32866 
1 1 1 -4  2  21 o 310.3046 10.43451  293.3330       19.34700  287.4230       27.77723  298.9015       26.96254  307.1286 15.12246 313.4805 14.38149 -6.351898      20.86902 
1 1 1 -4  2  22 o 33.82671 9.733455  1.452723       3.073769  0.6389219      4.807092  2.015591       3.997854  33.72843 14.14265 33.92498 13.37707 -0.1965485     19.46691 
1 1 1 -4  2  23 o 146.8747 7.611791  64.98317       6.686213  0.000000       0.000000  64.98317       6.686213  ?        ?        146.8747 7.611791 ?              ?        
1 1 1 -4  2  24 o 308.4567 10.67705  294.8771       19.65606  283.2776       28.32900  305.6458       27.29552  302.1961 15.67458 314.7173 14.50188 -12.52118      21.35409 
1 1 1 -4  2  25 o 219.0372 12.81865  147.6294       16.79215  147.6294       16.79215  0.000000       0.000000  219.0372 12.81865 ?        ?        ?              ?        
1 1 1 -4  2  26 o 173.6002 8.480816  92.85013       8.795412  96.06540       12.31342  89.50071       12.56765  176.8135 11.64440 170.3869 12.33308 6.426559       16.96163 
1 1 1 -4  2  27 o 127.6499 11.36278  50.18747       8.674641  50.18747       8.674641  0.000000       0.000000  127.6499 11.36278 ?        ?        ?              ?        
1 1 1 -4  2  28 o 200.0073 8.431418  123.6420       10.05757  129.7356       14.90390  118.5466       13.62860  204.3514 12.19483 195.6632 11.64652 8.688232       16.86284 
1 1 1 -4  2  29 o 91.03655 7.347745  24.84617       3.647871  27.34328       6.846748  23.85636       4.310640  93.60564 12.23027 88.46746 8.147266 5.138184       14.69549 
1 1 1 -4  2  30 o 133.9657 7.932042  54.80375       6.355138  0.000000       0.000000  54.80375       6.355138  ?        ?        133.9657 7.932042 ?              ?        
1 1 1 -4  2  31 o 207.8029 9.604571  134.0303       11.93647  0.000000       0.000000  134.0303       11.93647  ?        ?        207.8029 9.604571 ?              ?        
1 1 1 -4  2  32 o 64.51575 10.66727  15.43020       3.948745  10.51756       7.203418  17.54061       4.721332  54.61798 18.50989 74.41353 10.60880 -19.79555      21.33454 
1 1 1 -4  2  33 o 118.6740 10.69225  48.45302       7.472107  46.29818       9.691322  51.61166       11.73341  116.7487 13.87985 120.5994 16.26795 -3.850731      21.38449 
1 1 1 -4  2  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  3  1  o 407.2526 17.98281  500.3345       43.79937  0.000000       0.000000  500.3345       43.79937  ?        ?        407.2526 17.98281 ?              ?        
1 1 1 -4  3  2  o 206.5820 7.979453  128.0689       9.857347  128.1616       14.05164  127.9791       13.83175  206.6500 11.36960 206.5140 11.19905 0.1360474      15.95891 
1 1 1 -4  3  3  o 134.0614 6.711140  53.84756       5.378700  55.84455       7.720880  51.96454       7.497307  136.4757 9.459431 131.6470 9.522436 4.828751       13.42228 
1 1 1 -4  3  4  o 423.0428 13.25129  541.4988       33.51045  526.7090       47.63917  555.9844       47.14655  417.2323 19.09150 428.8533 18.38209 -11.62103      26.50257 
1 1 1 -4  3  5  o 35.59143 6.742477  3.751411       1.429906  4.776525       2.361832  3.158257       1.796580  39.15720 10.03834 32.02567 9.004208 7.131523       13.48495 
1 1 1 -4  3  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  3  7  o 202.7816 11.04082  123.5753       13.38986  0.000000       0.000000  123.5753       13.38986  ?        ?        202.7816 11.04082 ?              ?        
1 1 1 -4  3  8  o 282.5437 13.05620  240.4328       22.06220  240.4328       22.06220  0.000000       0.000000  282.5437 13.05620 ?        ?        ?              ?        
1 1 1 -4  3  9  o 353.6312 15.66747  377.7737       33.13566  377.7737       33.13566  0.000000       0.000000  353.6312 15.66747 ?        ?        ?              ?        
1 1 1 -4  3  10 o 376.4710 16.53979  428.3462       37.23983  428.3462       37.23983  0.000000       0.000000  376.4710 16.53979 ?        ?        ?              ?        
1 1 1 -4  3  11 o 295.0289 13.60880  261.9518       24.01213  261.9518       24.01213  0.000000       0.000000  295.0289 13.60880 ?        ?        ?              ?        
1 1 1 -4  3  12 o 376.1163 17.03035  426.7136       38.30823  0.000000       0.000000  426.7136       38.30823  ?        ?        376.1163 17.03035 ?              ?        
1 1 1 -4  3  13 f 156.1113 9.512863  73.04803       8.881617  73.04803       8.881617  0.000000       0.000000  156.1113 9.512863 ?        ?        ?              ?        
1 1 1 -4  3  14 o 244.2572 8.841409  179.5087       12.88124  186.4212       17.80620  171.9196       18.65722  249.2427 11.94545 239.2716 13.03795 9.971115       17.68282 
1 1 1 -4  3  15 o 559.7056 14.65082  949.3077       46.22897  941.2907       79.82577  953.3533       56.70596  556.8688 23.96867 562.5423 16.85494 -5.673523      29.30164 
1 1 1 -4  3  16 o 345.4161 10.99352  359.4910       22.70778  357.2142       32.29878  361.7163       31.93167  344.3116 15.68513 346.5206 15.40800 -2.209015      21.98704 
1 1 1 -4  3  17 o 609.4856 18.30362  1140.080       66.70987  1124.453       94.60903  1155.532       94.07722  605.1775 26.13988 613.7938 25.62806 -8.616272      36.60725 
1 1 1 -4  3  18 o 604.1964 18.19747  1126.866       65.73474  1164.128       93.32642  1090.179       92.60372  614.3529 25.40039 594.0398 26.06553 20.31311       36.39494 
1 1 1 -4  3  19 o 122.9001 7.169900  45.55300       5.250961  43.96771       7.680004  46.94462       7.195603  120.8505 10.62592 124.9496 9.629107 -4.099083      14.33980 
1 1 1 -4  3  20 o 359.4368 16.26307  393.7634       34.96000  0.000000       0.000000  393.7634       34.96000  ?        ?        359.4368 16.26307 ?              ?        
1 1 1 -4  3  21 o 92.69300 7.872163  25.83561       4.364026  0.000000       0.000000  25.83561       4.364026  ?        ?        92.69300 7.872163 ?              ?        
1 1 1 -4  3  22 o 509.6476 20.40729  854.7887       58.55760  870.0345       72.35721  825.8510       99.68670  524.0748 23.08566 495.2205 33.65831 28.85437       40.81457 
1 1 1 -4  3  23 o 109.1433 11.98698  36.31523       7.824435  36.31523       7.824435  0.000000       0.000000  109.1433 11.98698 ?        ?        ?              ?        
1 1 1 -4  3  24 o 230.8132 9.142981  165.0661       12.48980  142.4408       18.00892  186.0339       17.33673  214.9083 14.01162 246.7181 11.74951 -31.80975      18.28596 
1 1 1 -4  3  25 o 133.8796 6.788919  54.42163       5.199193  54.81169       8.739120  54.20795       6.468467  133.9238 10.91098 133.8354 8.081354 0.8840942E-01  13.57784 
1 1 1 -4  3  26 o 335.6479 11.54737  355.9460       23.16100  355.1171       33.39705  356.7140       32.14784  334.8890 16.67481 336.4069 15.97867 -1.517822      23.09475 
1 1 1 -4  3  27 o 164.7213 7.858988  83.78706       7.683180  81.40350       11.49682  85.71067       10.32820  162.2747 11.84624 167.1678 10.33060 -4.893082      15.71798 
1 1 1 -4  3  28 o 88.98364 7.974778  23.94385       4.190983  28.14861       6.592662  21.09221       5.429208  95.31686 11.56498 82.65044 10.98361 12.66642       15.94956 
1 1 1 -4  3  29 o 78.52463 8.276777  18.76168       3.826922  21.73249       6.098740  16.83220       4.914996  83.39212 12.22837 73.65714 11.15738 9.734985       16.55355 
1 1 1 -4  3  30 o 67.02657 15.52456  15.07429       6.100886  15.07429       6.100886  0.000000       0.000000  67.02657 15.52456 ?        ?        ?              ?        
1 1 1 -4  3  31 o 108.6718 8.803358  36.50861       5.721524  0.000000       0.000000  36.50861       5.721524  ?        ?        108.6718 8.803358 ?              ?        
1 1 1 -4  3  32 o 144.6366 8.275481  66.46241       7.048449  72.71155       11.15065  62.30388       9.096206  149.5193 12.46972 139.7539 10.88303 9.765381       16.55096 
1 1 1 -4  3  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  3  34 o 86.83009 25.27753  39.20596       13.92214  0.000000       0.000000  39.20596       13.92214  ?        ?        86.83009 25.27753 ?              ?        
1 1 1 -4  4  1  o 258.8237 12.72327  201.4537       19.69469  0.000000       0.000000  201.4537       19.69469  ?        ?        258.8237 12.72327 ?              ?        
1 1 1 -4  4  2  o 393.2143 17.41045  467.3798       40.94355  0.000000       0.000000  467.3798       40.94355  ?        ?        393.2143 17.41045 ?              ?        
1 1 1 -4  4  3  o 581.1989 17.50106  1033.067       60.82981  1025.086       86.17863  1040.991       85.87485  578.8877 24.89195 583.5101 24.60772 -4.622375      35.00213 
1 1 1 -4  4  4  o 118.6683 9.086802  42.24523       6.448994  42.24523       6.448994  0.000000       0.000000  118.6683 9.086802 ?        ?        ?              ?        
1 1 1 -4  4  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  4  6  o 283.7188 13.37491  242.5106       22.69474  0.000000       0.000000  242.5106       22.69474  ?        ?        283.7188 13.37491 ?              ?        
1 1 1 -4  4  7  o 348.9116 15.44265  367.7073       32.22430  367.7073       32.22430  0.000000       0.000000  348.9116 15.44265 ?        ?        ?              ?        
1 1 1 -4  4  8  o 339.0987 12.27698  345.9848       24.89797  345.9848       24.89797  0.000000       0.000000  339.0987 12.27698 ?        ?        ?              ?        
1 1 1 -4  4  9  o 155.9116 7.902347  72.86512       7.368531  72.86512       7.368531  0.000000       0.000000  155.9116 7.902347 ?        ?        ?              ?        
1 1 1 -4  4  10 o 502.1863 21.34752  765.9739       64.11486  765.9739       64.11486  0.000000       0.000000  502.1863 21.34752 ?        ?        ?              ?        
1 1 1 -4  4  11 o 249.1942 12.10985  186.5175       18.04776  186.5175       18.04776  0.000000       0.000000  249.1942 12.10985 ?        ?        ?              ?        
1 1 1 -4  4  12 o 784.9033 32.75699  1894.321       153.7682  1894.321       153.7682  0.000000       0.000000  784.9033 32.75699 ?        ?        ?              ?        
1 1 1 -4  4  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  4  14 o 315.9026 14.49301  300.0241       27.38155  300.0241       27.38155  0.000000       0.000000  315.9026 14.49301 ?        ?        ?              ?        
1 1 1 -4  4  15 o 536.3373 22.77488  873.2521       73.05341  873.2521       73.05341  0.000000       0.000000  536.3373 22.77488 ?        ?        ?              ?        
1 1 1 -4  4  16 o 327.7743 10.56155  323.8197       20.70212  329.2893       29.46056  318.4841       29.09726  330.5139 14.90407 325.0347 14.96842 5.479187       21.12309 
1 1 1 -4  4  17 o 475.8397 20.47268  689.8771       58.26149  0.000000       0.000000  689.8771       58.26149  ?        ?        475.8397 20.47268 ?              ?        
1 1 1 -4  4  18 o 346.6412 15.66403  364.1915       32.47357  0.000000       0.000000  364.1915       32.47357  ?        ?        346.6412 15.66403 ?              ?        
1 1 1 -4  4  19 o 361.6035 16.61949  398.2149       35.94154  398.2149       35.94154  0.000000       0.000000  361.6035 16.61949 ?        ?        ?              ?        
1 1 1 -4  4  20 o 327.1061 15.48453  326.2053       30.29235  326.2053       30.29235  0.000000       0.000000  327.1061 15.48453 ?        ?        ?              ?        
1 1 1 -4  4  21 o 226.8284 8.649043  155.8396       11.71629  162.1122       17.13674  150.3342       16.05481  231.0583 12.40110 222.5984 12.05970 8.459900       17.29809 
1 1 1 -4  4  22 o 345.5494 10.57266  366.4058       21.34161  369.0551       34.05304  364.6922       27.38748  345.5863 16.47605 345.5126 13.25385 0.7366943E-01  21.14532 
1 1 1 -4  4  23 o 266.1373 9.643682  218.1905       15.30342  205.4426       22.04084  230.0564       21.26462  258.2754 14.26917 273.9991 12.97664 -15.72372      19.28736 
1 1 1 -4  4  24 o 62.85025 10.16364  13.66574       3.788815  7.743399       6.325585  16.97919       4.731441  51.05961 17.34522 74.64088 10.59913 -23.58127      20.32728 
1 1 1 -4  4  25 o 58.69101 11.16237  10.97543       3.955199  12.49430       6.197258  9.931580       5.137584  61.91048 16.45536 55.47153 15.08694 6.438946       22.32475 
1 1 1 -4  4  26 o 218.5400 8.797086  148.0724       11.44994  143.8434       16.82471  151.7207       15.62689  215.2483 13.06958 221.8318 11.77884 -6.583466      17.59417 
1 1 1 -4  4  27 o 170.8791 8.086152  90.54117       8.198585  87.07989       12.24126  93.35675       11.04058  167.5194 12.21841 174.2388 10.59499 -6.719437      16.17230 
1 1 1 -4  4  28 o 123.2969 10.25338  46.80272       7.560762  0.000000       0.000000  46.80272       7.560762  ?        ?        123.2969 10.25338 ?              ?        
1 1 1 -4  4  29 o 33.41735 9.480618  1.231275       2.698238  4.222403       4.996324  -0.2556160E-03 3.205943  40.47121 15.21190 26.36350 11.31930 14.10770       18.96124 
1 1 1 -4  4  30 o 130.2925 9.283912  52.42024       7.234304  0.000000       0.000000  52.42024       7.234304  ?        ?        130.2925 9.283912 ?              ?        
1 1 1 -4  4  31 o 35.49762 13.59716  3.154150       4.038254  0.000000       0.000000  3.154150       4.038254  ?        ?        35.49762 13.59716 ?              ?        
1 1 1 -4  4  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  4  33 o 93.36580 14.24309  30.47995       7.953137  30.47995       7.953137  0.000000       0.000000  93.36580 14.24309 ?        ?        ?              ?        
1 1 1 -4  4  34 f 39.05984 15.65583  4.905413       5.562894  4.905413       5.562894  0.000000       0.000000  39.05984 15.65583 ?        ?        ?              ?        
1 1 1 -4  5  1  o 287.8811 13.65836  249.7326       23.51571  0.000000       0.000000  249.7326       23.51571  ?        ?        287.8811 13.65836 ?              ?        
1 1 1 -4  5  2  o 544.8683 23.27302  907.7531       75.83864  0.000000       0.000000  907.7531       75.83864  ?        ?        544.8683 23.27302 ?              ?        
1 1 1 -4  5  3  o 125.6236 6.365126  47.31774       4.780345  49.06469       6.859881  45.66854       6.665180  127.8776 8.969654 123.3696 9.033527 4.508034       12.73025 
1 1 1 -4  5  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  5  5  o 182.9399 7.238684  100.3430       7.895757  111.7351       11.41348  89.88692       10.93449  192.9074 9.892880 172.9724 10.57001 19.93495       14.47737 
1 1 1 -4  5  6  o 182.1496 7.117282  99.87293       7.729604  108.1697       10.88502  91.43353       10.97819  189.8344 9.587561 174.4648 10.52148 15.36963       14.23456 
1 1 1 -4  5  7  o 302.6920 13.83966  276.0336       25.05374  276.0336       25.05374  0.000000       0.000000  302.6920 13.83966 ?        ?        ?              ?        
1 1 1 -4  5  8  o 91.92506 5.674956  25.48594       3.088713  24.06702       4.634241  26.62004       4.143106  89.59130 8.649011 94.25883 7.349499 -4.667534      11.34991 
1 1 1 -4  5  9  o 349.2725 15.55168  367.6891       32.48538  367.6891       32.48538  0.000000       0.000000  349.2725 15.55168 ?        ?        ?              ?        
1 1 1 -4  5  10 o 129.0859 6.434776  49.88844       4.967735  49.88844       4.967735  0.000000       0.000000  129.0859 6.434776 ?        ?        ?              ?        
1 1 1 -4  5  11 o 703.5257 29.35500  1513.057       123.5118  1513.057       123.5118  0.000000       0.000000  703.5257 29.35500 ?        ?        ?              ?        
1 1 1 -4  5  12 o 201.0223 10.76948  121.1858       12.94748  121.1858       12.94748  0.000000       0.000000  201.0223 10.76948 ?        ?        ?              ?        
1 1 1 -4  5  13 o 546.4131 23.09558  905.0634       75.47382  905.0634       75.47382  0.000000       0.000000  546.4131 23.09558 ?        ?        ?              ?        
1 1 1 -4  5  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  5  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  5  16 o 236.3849 12.09491  168.1617       17.09892  168.1617       17.09892  0.000000       0.000000  236.3849 12.09491 ?        ?        ?              ?        
1 1 1 -4  5  17 o 391.6465 17.49190  466.1291       40.97110  466.1291       40.97110  0.000000       0.000000  391.6465 17.49190 ?        ?        ?              ?        
1 1 1 -4  5  18 o 311.2501 10.44713  294.6300       19.37606  268.7589       27.60064  319.7691       27.20737  297.5176 15.51173 324.9826 13.99846 -27.46500      20.89427 
1 1 1 -4  5  19 o 270.1044 9.408660  221.2022       15.19036  218.5416       21.76506  223.7289       21.21051  268.4515 13.55651 271.7574 13.05039 -3.305878      18.81732 
1 1 1 -4  5  20 o 345.5434 11.25115  365.3734       23.18555  402.9625       33.27251  329.8913       32.32660  363.1048 15.32171 327.9821 16.48024 35.12271       22.50229 
1 1 1 -4  5  21 o 274.8994 9.702048  231.0318       15.93634  225.9953       22.86537  235.7894       22.22312  271.8361 14.06452 277.9626 13.36818 -6.126556      19.40410 
1 1 1 -4  5  22 o 69.63744 9.335554  15.19610       3.761009  14.51910       5.730780  15.70830       4.984669  67.46175 14.62562 71.81312 11.60610 -4.351372      18.67111 
1 1 1 -4  5  23 o 166.3855 7.795460  84.46045       7.732656  83.67249       11.36411  85.13984       10.55222  165.5278 11.47937 167.2433 10.54992 -1.715454      15.59092 
1 1 1 -4  5  24 o 171.3731 7.896968  90.11305       8.062125  86.07404       11.76125  93.69318       11.07299  167.5376 11.73802 175.2086 10.56728 -7.671082      15.79394 
1 1 1 -4  5  25 o 181.1840 8.020298  100.1877       8.661708  109.2835       12.90150  92.72340       11.68731  188.5821 11.43914 173.7859 11.24485 14.79620       16.04060 
1 1 1 -4  5  26 o 151.0325 8.162210  72.08715       7.178123  57.35045       10.59039  84.61070       9.762829  135.7565 13.04383 166.3085 9.815559 -30.55193      16.32442 
1 1 1 -4  5  27 o 141.5484 8.111150  62.61490       6.790111  56.27126       10.01824  68.00525       9.234859  134.4190 12.46191 148.6778 10.38575 -14.25882      16.22230 
1 1 1 -4  5  28 o 120.1656 10.36756  44.55566       7.450801  0.000000       0.000000  44.55566       7.450801  ?        ?        120.1656 10.36756 ?              ?        
1 1 1 -4  5  29 o 262.1324 14.77123  220.8529       23.15706  220.8529       23.15706  0.000000       0.000000  262.1324 14.77123 ?        ?        ?              ?        
1 1 1 -4  5  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  5  31 o 77.34699 9.918180  18.01593       4.304988  28.65531       7.548291  12.88692       5.240920  93.46273 13.50404 61.23125 14.53003 32.23148       19.83636 
1 1 1 -4  5  32 o 58.86995 10.68226  11.76626       3.662244  15.42656       6.197819  9.802646       4.539500  65.05028 16.03366 52.68963 14.11966 12.36065       21.36453 
1 1 1 -4  5  33 o 39.32687 15.53479  4.770336       5.400550  4.770336       5.400550  0.000000       0.000000  39.32687 15.53479 ?        ?        ?              ?        
1 1 1 -4  6  1  o 232.3220 12.01025  162.3539       16.68740  162.3539       16.68740  0.000000       0.000000  232.3220 12.01025 ?        ?        ?              ?        
1 1 1 -4  6  2  o 229.4686 11.90148  158.3640       16.33317  158.3640       16.33317  0.000000       0.000000  229.4686 11.90148 ?        ?        ?              ?        
1 1 1 -4  6  3  o 109.0830 8.447681  35.68344       5.511134  0.000000       0.000000  35.68344       5.511134  ?        ?        109.0830 8.447681 ?              ?        
1 1 1 -4  6  4  o 121.2405 8.607654  44.08173       6.241353  0.000000       0.000000  44.08173       6.241353  ?        ?        121.2405 8.607654 ?              ?        
1 1 1 -4  6  5  o 223.5441 6.861178  147.8601       8.729053  143.3571       10.72213  156.7105       15.03187  218.6794 8.198359 228.4087 11.00409 -9.729263      13.72236 
1 1 1 -4  6  6  f 422.3652 18.23157  539.5941       46.05307  539.5941       46.05307  0.000000       0.000000  422.3652 18.23157 ?        ?        ?              ?        
1 1 1 -4  6  7  f 232.3649 11.56457  162.1576       16.07113  162.1576       16.07113  0.000000       0.000000  232.3649 11.56457 ?        ?        ?              ?        
1 1 1 -4  6  8  o 30.84645 7.985546  2.957434       1.484698  2.957434       1.484698  0.000000       0.000000  30.84645 7.985546 ?        ?        ?              ?        
1 1 1 -4  6  9  o 201.8398 7.748928  122.0161       9.353942  122.0161       9.353942  0.000000       0.000000  201.8398 7.748928 ?        ?        ?              ?        
1 1 1 -4  6  10 o 544.3712 22.95158  897.7901       74.72295  897.7901       74.72295  0.000000       0.000000  544.3712 22.95158 ?        ?        ?              ?        
1 1 1 -4  6  11 o 298.4289 14.10478  267.6411       25.17407  267.6411       25.17407  0.000000       0.000000  298.4289 14.10478 ?        ?        ?              ?        
1 1 1 -4  6  12 o 81.48893 8.647738  19.89651       4.214513  19.89651       4.214513  0.000000       0.000000  81.48893 8.647738 ?        ?        ?              ?        
1 1 1 -4  6  13 o 261.2662 12.74824  205.1316       19.91956  205.1316       19.91956  0.000000       0.000000  261.2662 12.74824 ?        ?        ?              ?        
1 1 1 -4  6  14 o 290.5247 13.77326  254.1615       23.93130  254.1615       23.93130  0.000000       0.000000  290.5247 13.77326 ?        ?        ?              ?        
1 1 1 -4  6  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  6  16 o 236.4454 12.18819  168.5079       17.23520  168.5079       17.23520  0.000000       0.000000  236.4454 12.18819 ?        ?        ?              ?        
1 1 1 -4  6  17 o 173.4777 10.58205  90.63298       10.97893  90.63298       10.97893  0.000000       0.000000  173.4777 10.58205 ?        ?        ?              ?        
1 1 1 -4  6  18 o 76.25462 7.924636  18.09703       3.455509  14.65461       5.005302  21.23178       4.776386  68.53391 12.67875 83.97534 9.510456 -15.44143      15.84927 
1 1 1 -4  6  19 o 252.5746 9.032367  193.5375       13.64035  197.2039       19.56435  190.0695       19.02758  254.8835 12.83445 250.2657 12.71265 4.617874       18.06473 
1 1 1 -4  6  20 o 250.4911 9.094472  191.0150       13.61066  192.6375       19.72985  189.5417       18.80051  251.4131 13.12169 249.5692 12.59599 1.843933       18.18894 
1 1 1 -4  6  21 o 132.0456 7.268035  52.14683       5.698586  59.50508       8.708341  46.63613       7.536181  140.0590 10.39628 124.0322 10.15946 16.02685       14.53607 
1 1 1 -4  6  22 o 44.15935 10.11633  5.408047       3.394557  0.8408419      5.034117  9.216338       4.596879  34.60190 14.48879 53.71679 14.12218 -19.11489      20.23267 
1 1 1 -4  6  23 o 105.5629 7.925027  34.41125       4.946139  30.96819       7.319854  37.30425       6.709701  100.4438 12.18521 110.6820 10.13631 -10.23824      15.85005 
1 1 1 -4  6  24 o 113.5083 8.071404  40.16738       5.387284  34.14625       7.937757  45.30934       7.335387  105.1711 12.61987 121.8455 10.06624 -16.67436      16.14281 
1 1 1 -4  6  25 o 138.7233 10.23390  58.93169       8.490565  0.000000       0.000000  58.93169       8.490565  ?        ?        138.7233 10.23390 ?              ?        
1 1 1 -4  6  26 o 35.79746 9.843205  2.372551       3.180222  -0.5007603     4.810976  4.602513       4.238289  31.35264 13.66282 40.24228 14.17329 -8.889643      19.68641 
1 1 1 -4  6  27 o 169.4911 12.18561  89.53320       12.35209  89.53320       12.35209  0.000000       0.000000  169.4911 12.18561 ?        ?        ?              ?        
1 1 1 -4  6  28 o 211.9360 8.800127  140.5734       11.12982  147.5130       16.41251  134.6652       15.14381  216.5792 12.67104 207.2928 12.21531 9.286346       17.60025 
1 1 1 -4  6  29 o 139.3796 6.740733  55.27023       5.285228  75.10416       9.687781  46.86553       6.306395  155.2802 10.43186 123.4790 8.539684 31.80125       13.48147 
1 1 1 -4  6  30 o 334.6147 9.498143  358.8880       18.84287  400.3378       29.07189  328.8610       24.74393  350.1524 13.88257 319.0770 12.96662 31.07541       18.99629 
1 1 1 -4  6  31 o 160.9237 13.16720  85.73824       12.67243  85.73824       12.67243  0.000000       0.000000  160.9237 13.16720 ?        ?        ?              ?        
1 1 1 -4  6  32 o 39.84818 15.75799  4.657602       5.562517  4.657602       5.562517  0.000000       0.000000  39.84818 15.75799 ?        ?        ?              ?        
1 1 1 -4  6  33 o 116.7045 13.79147  48.98242       9.625970  48.98242       9.625970  0.000000       0.000000  116.7045 13.79147 ?        ?        ?              ?        
1 1 1 -4  7  1  o 268.5463 9.195370  216.7698       14.75472  230.0815       21.11295  204.0623       20.62814  276.6289 12.76159 260.4638 13.24239 16.16513       18.39074 
1 1 1 -4  7  2  o 444.4235 13.59379  598.0716       36.07735  639.6406       51.29923  557.3922       50.74740  459.8665 18.65232 428.9804 19.78017 30.88617       27.18757 
1 1 1 -4  7  3  o 333.7386 15.08377  335.5077       30.10667  0.000000       0.000000  335.5077       30.10667  ?        ?        333.7386 15.08377 ?              ?        
1 1 1 -4  7  4  o 496.2963 14.75020  741.4308       43.78094  741.4308       43.78094  0.000000       0.000000  496.2963 14.75020 ?        ?        ?              ?        
1 1 1 -4  7  5  o 268.8534 9.065166  216.6646       14.57597  216.6646       14.57597  0.000000       0.000000  268.8534 9.065166 ?        ?        ?              ?        
1 1 1 -4  7  6  o 283.1883 9.332750  240.9787       15.80424  237.6037       22.41684  244.3141       22.28490  281.2033 13.32931 285.1733 13.06639 -3.970032      18.66550 
1 1 1 -4  7  7  o 407.4831 17.59679  500.4497       42.88342  0.000000       0.000000  500.4497       42.88342  ?        ?        407.4831 17.59679 ?              ?        
1 1 1 -4  7  8  o 452.6415 13.77625  618.6666       37.27747  608.3073       53.20755  628.6534       52.24232  448.8446 19.82125 456.4385 19.13788 -7.593933      27.55250 
1 1 1 -4  7  9  o 355.5058 11.37448  379.1528       24.18379  379.1528       24.18379  0.000000       0.000000  355.5058 11.37448 ?        ?        ?              ?        
1 1 1 -4  7  10 o 129.6940 6.637512  50.35679       5.148390  50.35679       5.148390  0.000000       0.000000  129.6940 6.637512 ?        ?        ?              ?        
1 1 1 -4  7  11 o 416.9734 18.16361  524.9112       45.29568  524.9112       45.29568  0.000000       0.000000  416.9734 18.16361 ?        ?        ?              ?        
1 1 1 -4  7  12 o 239.7665 8.581482  172.3385       12.30544  172.3385       12.30544  0.000000       0.000000  239.7665 8.581482 ?        ?        ?              ?        
1 1 1 -4  7  13 o 303.9736 14.24552  278.5717       25.89765  278.5717       25.89765  0.000000       0.000000  303.9736 14.24552 ?        ?        ?              ?        
1 1 1 -4  7  14 o 263.3596 12.48666  208.9503       19.66716  208.9503       19.66716  0.000000       0.000000  263.3596 12.48666 ?        ?        ?              ?        
1 1 1 -4  7  15 f 425.9182 18.78818  553.2695       47.85830  553.2695       47.85830  0.000000       0.000000  425.9182 18.78818 ?        ?        ?              ?        
1 1 1 -4  7  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  7  17 o 89.15881 10.45398  23.97351       5.574326  23.97351       5.574326  0.000000       0.000000  89.15881 10.45398 ?        ?        ?              ?        
1 1 1 -4  7  18 o 302.9967 14.57769  279.9825       26.41635  279.9825       26.41635  0.000000       0.000000  302.9967 14.57769 ?        ?        ?              ?        
1 1 1 -4  7  19 o 137.2389 7.089931  56.76776       5.807018  59.81917       8.558080  54.16401       7.905423  140.6225 10.17595 133.8553 9.875143 6.767288       14.17986 
1 1 1 -4  7  20 o 242.1563 8.983744  179.3833       12.98881  172.6758       18.67592  185.6674       18.07664  237.5863 13.14359 246.7262 12.25057 -9.139801      17.96749 
1 1 1 -4  7  21 o 384.4135 13.20413  469.7068       29.92712  385.7726       42.51360  552.1552       42.13562  348.1382 20.41879 420.6887 16.74720 -72.55051      26.40825 
1 1 1 -4  7  22 o 131.3015 9.712123  52.40938       7.626589  0.000000       0.000000  52.40938       7.626589  ?        ?        131.3015 9.712123 ?              ?        
1 1 1 -4  7  23 o 188.5438 11.17466  108.9525       12.60065  0.000000       0.000000  108.9525       12.60065  ?        ?        188.5438 11.17466 ?              ?        
1 1 1 -4  7  24 o 140.8978 11.34137  61.08394       9.556882  61.08394       9.556882  0.000000       0.000000  140.8978 11.34137 ?        ?        ?              ?        
1 1 1 -4  7  25 o 102.5573 12.09631  32.61095       7.419351  32.61095       7.419351  0.000000       0.000000  102.5573 12.09631 ?        ?        ?              ?        
1 1 1 -4  7  26 o 80.21799 9.382782  20.52565       4.330371  19.93697       6.643546  20.96053       5.710052  78.24165 14.73831 82.19433 11.61587 -3.952675      18.76556 
1 1 1 -4  7  27 o 28.44944 12.99388  -2.751490      4.925927  -2.751490      4.925927  0.000000       0.000000  28.44944 12.99388 ?        ?        ?              ?        
1 1 1 -4  7  28 o 127.9685 8.107530  50.39096       6.149059  60.04097       9.425920  43.24171       8.113153  138.4883 11.38058 117.4487 11.55035 21.03953       16.21506 
1 1 1 -4  7  29 o 249.1931 9.918675  201.2853       14.74432  210.3110       21.79859  193.6737       20.01822  253.8488 14.35843 244.5374 13.68781 9.311386       19.83735 
1 1 1 -4  7  30 o 143.6141 12.93846  67.50327       11.11287  67.50327       11.11287  0.000000       0.000000  143.6141 12.93846 ?        ?        ?              ?        
1 1 1 -4  7  31 o 157.7944 13.29820  84.26595       12.54963  84.26595       12.54963  0.000000       0.000000  157.7944 13.29820 ?        ?        ?              ?        
1 1 1 -4  7  32 o 34.81123 15.53571  0.6917708      6.581815  0.6917708      6.581815  0.000000       0.000000  34.81123 15.53571 ?        ?        ?              ?        
1 1 1 -4  8  1  o 537.6147 16.12004  875.7362       51.82175  897.3784       73.56702  854.4205       73.01019  544.2679 22.60082 530.9616 22.99186 13.30634       32.24008 
1 1 1 -4  8  2  o 207.1845 10.93931  128.7497       13.55482  0.000000       0.000000  128.7497       13.55482  ?        ?        207.1845 10.93931 ?              ?        
1 1 1 -4  8  3  o 319.0510 10.35700  305.2140       19.76244  305.2140       19.76244  0.000000       0.000000  319.0510 10.35700 ?        ?        ?              ?        
1 1 1 -4  8  4  o 118.0021 6.381750  41.80610       4.485685  40.70823       6.597923  42.74970       6.116798  116.5468 9.465873 119.4575 8.561787 -2.910721      12.76350 
1 1 1 -4  8  5  o 457.9095 14.07625  634.1100       38.48499  597.5441       54.75053  669.8217       54.10714  444.6868 20.58675 471.1322 19.20284 -26.44543      28.15250 
1 1 1 -4  8  6  o 661.0201 19.33020  1318.869       76.41827  1318.869       76.41827  0.000000       0.000000  661.0201 19.33020 ?        ?        ?              ?        
1 1 1 -4  8  7  o 139.9011 6.908871  58.59971       5.780621  58.59971       5.780621  0.000000       0.000000  139.9011 6.908871 ?        ?        ?              ?        
1 1 1 -4  8  8  o 290.7680 9.535135  253.4521       16.58135  253.4521       16.58135  0.000000       0.000000  290.7680 9.535135 ?        ?        ?              ?        
1 1 1 -4  8  9  o 629.6337 26.47132  1210.785       99.68044  1210.785       99.68044  0.000000       0.000000  629.6337 26.47132 ?        ?        ?              ?        
1 1 1 -4  8  10 o 338.9245 15.37480  346.3222       31.16439  346.3222       31.16439  0.000000       0.000000  338.9245 15.37480 ?        ?        ?              ?        
1 1 1 -4  8  11 o 186.9840 7.517643  104.7873       8.406833  104.7873       8.406833  0.000000       0.000000  186.9840 7.517643 ?        ?        ?              ?        
1 1 1 -4  8  12 o 174.0168 7.388400  90.78212       7.689319  90.78212       7.689319  0.000000       0.000000  174.0168 7.388400 ?        ?        ?              ?        
1 1 1 -4  8  13 o 81.09070 6.991668  19.71503       3.390768  19.71503       3.390768  0.000000       0.000000  81.09070 6.991668 ?        ?        ?              ?        
1 1 1 -4  8  14 o 180.3461 7.311821  97.57967       7.886395  97.57967       7.886395  0.000000       0.000000  180.3461 7.311821 ?        ?        ?              ?        
1 1 1 -4  8  15 f 117.1244 10.15733  41.32394       7.114973  41.32394       7.114973  0.000000       0.000000  117.1244 10.15733 ?        ?        ?              ?        
1 1 1 -4  8  16 o 49.11103 13.73331  7.535274       4.191138  7.535274       4.191138  0.000000       0.000000  49.11103 13.73331 ?        ?        ?              ?        
1 1 1 -4  8  17 o 134.1031 9.737918  54.28260       7.810003  54.28260       7.810003  0.000000       0.000000  134.1031 9.737918 ?        ?        ?              ?        
1 1 1 -4  8  18 o 151.0146 10.52905  69.08266       9.509433  69.08266       9.509433  0.000000       0.000000  151.0146 10.52905 ?        ?        ?              ?        
1 1 1 -4  8  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  8  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  8  21 o 168.3609 11.21695  86.65936       11.29438  86.65936       11.29438  0.000000       0.000000  168.3609 11.21695 ?        ?        ?              ?        
1 1 1 -4  8  22 o 108.5167 11.58142  36.16087       7.516308  36.16087       7.516308  0.000000       0.000000  108.5167 11.58142 ?        ?        ?              ?        
1 1 1 -4  8  23 o 64.11713 9.641066  12.22854       3.447189  17.22761       6.012017  9.779999       4.207545  73.13220 14.25791 55.10206 12.98124 18.03014       19.28213 
1 1 1 -4  8  24 o 163.2003 7.952412  81.43539       7.720166  94.07027       11.49619  71.05729       10.41904  174.7360 11.00083 151.6647 11.48674 23.07137       15.90482 
1 1 1 -4  8  25 o 160.7953 8.024742  79.80994       7.685308  82.77694       11.47781  77.39867       10.34724  163.2958 11.75270 158.2949 10.92978 5.000870       16.04948 
1 1 1 -4  8  26 o 85.13717 8.902647  20.01343       4.109083  36.30198       7.367074  12.65770       4.950701  108.0569 11.39978 62.21746 13.67748 45.83941       17.80529 
1 1 1 -4  8  27 o 63.85088 16.15445  13.78946       6.173626  13.78946       6.173626  0.000000       0.000000  63.85088 16.15445 ?        ?        ?              ?        
1 1 1 -4  8  28 o 130.1879 12.72717  54.18236       9.909427  54.18236       9.909427  0.000000       0.000000  130.1879 12.72717 ?        ?        ?              ?        
1 1 1 -4  8  29 o 141.1841 12.88050  64.89306       10.87589  64.89306       10.87589  0.000000       0.000000  141.1841 12.88050 ?        ?        ?              ?        
1 1 1 -4  8  30 o 153.4691 13.20749  78.98740       12.12237  78.98740       12.12237  0.000000       0.000000  153.4691 13.20749 ?        ?        ?              ?        
1 1 1 -4  8  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  8  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  9  1  o 280.7289 13.30631  236.7692       22.34040  0.000000       0.000000  236.7692       22.34040  ?        ?        280.7289 13.30631 ?              ?        
1 1 1 -4  9  2  o 344.5994 9.760830  363.6406       18.81787  377.0213       23.11037  337.3135       32.41669  354.5142 10.90001 334.6846 16.19521 19.82953       19.52166 
1 1 1 -4  9  3  o 823.2007 20.66456  2064.177       96.08060  2044.446       117.7427  2103.501       166.2233  820.4069 23.99708 825.9944 33.64872 -5.587585      41.32912 
1 1 1 -4  9  4  o 329.5009 9.192308  326.9481       17.13339  328.4855       21.08348  323.9585       29.40053  330.9028 10.65358 328.0991 14.98317 2.803650       18.38462 
1 1 1 -4  9  5  f 202.6014 6.618227  122.3037       7.664177  120.5152       9.494923  125.6479       12.98362  200.5647 7.915726 204.6381 10.60872 -4.073441      13.23645 
1 1 1 -4  9  6  o 222.6192 7.217556  152.4801       9.045771  160.9088       11.23540  136.9496       15.25114  231.7246 8.107187 213.5139 11.94345 18.21071       14.43511 
1 1 1 -4  9  7  o 551.9517 14.78197  946.8653       45.51387  990.4426       55.94222  861.5447       78.27744  572.8189 16.32962 531.0845 24.64488 41.73438       29.56394 
1 1 1 -4  9  8  o 309.5533 10.27471  287.7264       19.02180  287.7264       19.02180  0.000000       0.000000  309.5533 10.27471 ?        ?        ?              ?        
1 1 1 -4  9  9  o 356.9735 11.43319  383.2372       24.40898  383.2372       24.40898  0.000000       0.000000  356.9735 11.43319 ?        ?        ?              ?        
1 1 1 -4  9  10 o 391.4801 12.14924  461.6003       28.44495  461.6003       28.44495  0.000000       0.000000  391.4801 12.14924 ?        ?        ?              ?        
1 1 1 -4  9  11 o 168.3451 9.620779  85.17931       9.686279  85.17931       9.686279  0.000000       0.000000  168.3451 9.620779 ?        ?        ?              ?        
1 1 1 -4  9  12 o 391.2631 17.49316  466.4688       40.93394  466.4688       40.93394  0.000000       0.000000  391.2631 17.49316 ?        ?        ?              ?        
1 1 1 -4  9  13 o 353.5765 16.17612  380.7352       34.20615  380.7352       34.20615  0.000000       0.000000  353.5765 16.17612 ?        ?        ?              ?        
1 1 1 -4  9  14 o 228.9991 8.471127  157.7235       11.60169  157.7235       11.60169  0.000000       0.000000  228.9991 8.471127 ?        ?        ?              ?        
1 1 1 -4  9  15 o 492.8354 15.07134  741.7874       44.42218  741.7874       44.42218  0.000000       0.000000  492.8354 15.07134 ?        ?        ?              ?        
1 1 1 -4  9  16 o 112.6761 9.224174  38.31774       6.215921  38.31774       6.215921  0.000000       0.000000  112.6761 9.224174 ?        ?        ?              ?        
1 1 1 -4  9  17 o 164.7259 10.25159  82.22523       10.09949  82.22523       10.09949  0.000000       0.000000  164.7259 10.25159 ?        ?        ?              ?        
1 1 1 -4  9  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  9  19 o 313.7169 15.07555  305.2891       28.28509  305.2891       28.28509  0.000000       0.000000  313.7169 15.07555 ?        ?        ?              ?        
1 1 1 -4  9  20 o 153.3994 10.85001  71.89127       9.954053  71.89127       9.954053  0.000000       0.000000  153.3994 10.85001 ?        ?        ?              ?        
1 1 1 -4  9  21 o 26.69432 11.91992  -1.434107      3.880439  -1.434107      3.880439  0.000000       0.000000  26.69432 11.91992 ?        ?        ?              ?        
1 1 1 -4  9  22 o 184.7874 11.72103  105.3259       12.95342  105.3259       12.95342  0.000000       0.000000  184.7874 11.72103 ?        ?        ?              ?        
1 1 1 -4  9  23 o 130.7614 11.91611  52.97162       9.318810  52.97162       9.318810  0.000000       0.000000  130.7614 11.91611 ?        ?        ?              ?        
1 1 1 -4  9  24 o 103.6873 11.25166  33.28020       6.977322  33.28020       6.977322  0.000000       0.000000  103.6873 11.25166 ?        ?        ?              ?        
1 1 1 -4  9  25 o 84.77756 13.78311  22.74489       6.988348  22.74489       6.988348  0.000000       0.000000  84.77756 13.78311 ?        ?        ?              ?        
1 1 1 -4  9  26 o 80.10501 15.41643  21.33413       7.117589  21.33413       7.117589  0.000000       0.000000  80.10501 15.41643 ?        ?        ?              ?        
1 1 1 -4  9  27 o 159.3785 12.60110  81.05795       12.01115  81.05795       12.01115  0.000000       0.000000  159.3785 12.60110 ?        ?        ?              ?        
1 1 1 -4  9  28 o 57.93169 16.94288  11.91594       6.241907  11.91594       6.241907  0.000000       0.000000  57.93169 16.94288 ?        ?        ?              ?        
1 1 1 -4  9  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  9  30 o 63.02314 19.10889  16.44261       7.828232  16.44261       7.828232  0.000000       0.000000  63.02314 19.10889 ?        ?        ?              ?        
1 1 1 -4  9  31 o 29.76133 13.51997  -0.7141427     5.242569  -0.7141427     5.242569  0.000000       0.000000  29.76133 13.51997 ?        ?        ?              ?        
1 1 1 -4  10 1  o 103.0709 6.263158  31.82929       3.850441  31.40858       5.240979  32.32268       5.675652  102.3419 8.562739 103.8000 9.142653 -1.458099      12.52632 
1 1 1 -4  10 2  o 450.3810 12.00498  616.4730       30.45811  622.7022       37.38988  604.1855       52.51296  454.6473 13.75096 446.1148 19.68220 8.532532       24.00996 
1 1 1 -4  10 3  o 130.5864 5.811057  51.78778       4.329141  53.42645       5.415891  48.88789       7.204690  133.5411 6.781233 127.6317 9.438664 5.909416       11.62211 
1 1 1 -4  10 4  f 260.2157 7.909440  208.0931       11.57696  217.9253       14.33444  189.6499       19.63241  269.5055 8.893379 250.9260 13.08223 18.57947       15.81888 
1 1 1 -4  10 5  o 291.6494 9.705324  256.9690       16.88950  238.2018       23.97142  275.4691       23.80021  280.9577 14.26614 302.3411 13.16247 -21.38342      19.41065 
1 1 1 -4  10 6  f 251.4686 7.565739  191.8244       10.83510  195.8731       13.49056  184.4663       18.18698  255.4588 8.830048 247.4785 12.28788 7.980255       15.13148 
1 1 1 -4  10 7  o 332.0453 10.79702  331.6722       21.44112  331.6722       21.44112  0.000000       0.000000  332.0453 10.79702 ?        ?        ?              ?        
1 1 1 -4  10 8  o 152.1990 7.174424  69.46913       6.530481  69.46913       6.530481  0.000000       0.000000  152.1990 7.174424 ?        ?        ?              ?        
1 1 1 -4  10 9  o 350.1746 11.37429  369.5716       23.82073  369.5716       23.82073  0.000000       0.000000  350.1746 11.37429 ?        ?        ?              ?        
1 1 1 -4  10 10 o 112.2907 7.050488  37.83137       4.734881  37.83137       4.734881  0.000000       0.000000  112.2907 7.050488 ?        ?        ?              ?        
1 1 1 -4  10 11 o 54.19509 8.991014  8.835852       2.914170  8.835852       2.914170  0.000000       0.000000  54.19509 8.991014 ?        ?        ?              ?        
1 1 1 -4  10 12 o 120.8028 6.489105  43.79290       4.688222  43.79290       4.688222  0.000000       0.000000  120.8028 6.489105 ?        ?        ?              ?        
1 1 1 -4  10 13 o 59.30662 11.46891  11.00084       3.920780  11.00084       3.920780  0.000000       0.000000  59.30662 11.46891 ?        ?        ?              ?        
1 1 1 -4  10 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  10 15 o 65.43568 7.200548  12.88663       2.817906  12.88663       2.817906  0.000000       0.000000  65.43568 7.200548 ?        ?        ?              ?        
1 1 1 -4  10 16 o 134.4230 10.43304  54.86325       8.387470  54.86325       8.387470  0.000000       0.000000  134.4230 10.43304 ?        ?        ?              ?        
1 1 1 -4  10 17 o 106.8096 9.411968  34.59169       6.012252  34.59169       6.012252  0.000000       0.000000  106.8096 9.411968 ?        ?        ?              ?        
1 1 1 -4  10 18 o 197.3663 10.43940  118.7106       12.32239  118.7106       12.32239  0.000000       0.000000  197.3663 10.43940 ?        ?        ?              ?        
1 1 1 -4  10 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  10 20 o 39.63251 14.01166  4.368723       4.145973  4.368723       4.145973  0.000000       0.000000  39.63251 14.01166 ?        ?        ?              ?        
1 1 1 -4  10 21 o 174.1987 11.37910  93.53733       11.85493  93.53733       11.85493  0.000000       0.000000  174.1987 11.37910 ?        ?        ?              ?        
1 1 1 -4  10 22 o 84.43561 11.35294  22.03629       5.732977  22.03629       5.732977  0.000000       0.000000  84.43561 11.35294 ?        ?        ?              ?        
1 1 1 -4  10 23 f 127.7072 11.02717  50.45382       8.422201  50.45382       8.422201  0.000000       0.000000  127.7072 11.02717 ?        ?        ?              ?        
1 1 1 -4  10 24 o 198.0974 12.72796  123.3246       15.07940  123.3246       15.07940  0.000000       0.000000  198.0974 12.72796 ?        ?        ?              ?        
1 1 1 -4  10 25 o 36.28368 15.34387  1.166336       5.736566  1.166336       5.736566  0.000000       0.000000  36.28368 15.34387 ?        ?        ?              ?        
1 1 1 -4  10 26 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  10 27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  10 28 o 165.5050 13.94718  92.78853       13.80523  92.78853       13.80523  0.000000       0.000000  165.5050 13.94718 ?        ?        ?              ?        
1 1 1 -4  10 29 o 137.8711 14.61420  67.55284       12.05021  67.55284       12.05021  0.000000       0.000000  137.8711 14.61420 ?        ?        ?              ?        
1 1 1 -4  10 30 o 37.63824 16.47585  2.848585       7.066353  2.848585       7.066353  0.000000       0.000000  37.63824 16.47585 ?        ?        ?              ?        
1 1 1 -4  11 1  o 170.5893 7.644704  87.31072       7.799356  87.31072       7.799356  0.000000       0.000000  170.5893 7.644704 ?        ?        ?              ?        
1 1 1 -4  11 2  o 101.4901 6.504125  30.87644       3.947832  30.87644       3.947832  0.000000       0.000000  101.4901 6.504125 ?        ?        ?              ?        
1 1 1 -4  11 3  o 294.8553 9.853268  263.0715       17.35295  280.0740       24.66415  246.4051       24.41923  304.3849 13.54867 285.3257 14.31017 19.05917       19.70654 
1 1 1 -4  11 4  o 185.2365 7.455506  103.2600       8.257095  105.1658       11.85075  101.4619       11.51124  186.8898 10.60264 183.5831 10.48439 3.306702       14.91101 
1 1 1 -4  11 5  o 273.2505 9.302546  225.7436       15.19950  226.8151       21.72625  224.7164       21.27163  273.8604 13.26506 272.6407 13.04560 1.219788       18.60509 
1 1 1 -4  11 6  o 256.0737 12.27324  198.0923       18.79622  198.0923       18.79622  0.000000       0.000000  256.0737 12.27324 ?        ?        ?              ?        
1 1 1 -4  11 7  o 48.01415 9.709723  7.188016       2.692373  7.188016       2.692373  0.000000       0.000000  48.01415 9.709723 ?        ?        ?              ?        
1 1 1 -4  11 8  o 177.2629 7.579579  94.38340       8.035431  94.38340       8.035431  0.000000       0.000000  177.2629 7.579579 ?        ?        ?              ?        
1 1 1 -4  11 9  o 142.0547 7.260722  60.61407       6.168531  60.61407       6.168531  0.000000       0.000000  142.0547 7.260722 ?        ?        ?              ?        
1 1 1 -4  11 10 o 228.7128 12.37136  158.6694       16.92209  158.6694       16.92209  0.000000       0.000000  228.7128 12.37136 ?        ?        ?              ?        
1 1 1 -4  11 11 o 152.9708 10.54938  70.78438       9.651211  70.78438       9.651211  0.000000       0.000000  152.9708 10.54938 ?        ?        ?              ?        
1 1 1 -4  11 12 o 194.8782 7.996049  114.4087       9.319338  114.4087       9.319338  0.000000       0.000000  194.8782 7.996049 ?        ?        ?              ?        
1 1 1 -4  11 13 o 101.3494 7.094704  30.91612       4.300328  30.91612       4.300328  0.000000       0.000000  101.3494 7.094704 ?        ?        ?              ?        
1 1 1 -4  11 14 o 271.9408 9.512037  224.0202       15.47014  224.0202       15.47014  0.000000       0.000000  271.9408 9.512037 ?        ?        ?              ?        
1 1 1 -4  11 15 o 289.9798 10.03426  255.4682       17.40202  255.4682       17.40202  0.000000       0.000000  289.9798 10.03426 ?        ?        ?              ?        
1 1 1 -4  11 16 o 127.2630 10.45537  49.35297       7.957708  49.35297       7.957708  0.000000       0.000000  127.2630 10.45537 ?        ?        ?              ?        
1 1 1 -4  11 17 o 132.0629 10.72024  53.29916       8.467041  53.29916       8.467041  0.000000       0.000000  132.0629 10.72024 ?        ?        ?              ?        
1 1 1 -4  11 18 o 105.4489 7.248234  33.61750       4.571098  33.61750       4.571098  0.000000       0.000000  105.4489 7.248234 ?        ?        ?              ?        
1 1 1 -4  11 19 o 170.4065 11.26812  89.37208       11.48375  89.37208       11.48375  0.000000       0.000000  170.4065 11.26812 ?        ?        ?              ?        
1 1 1 -4  11 20 f 31.73026 11.93027  2.383896       3.073635  2.383896       3.073635  0.000000       0.000000  31.73026 11.93027 ?        ?        ?              ?        
1 1 1 -4  11 21 o 109.2470 11.00290  36.86678       7.188908  36.86678       7.188908  0.000000       0.000000  109.2470 11.00290 ?        ?        ?              ?        
1 1 1 -4  11 22 o 237.9714 13.30299  178.2025       18.93303  178.2025       18.93303  0.000000       0.000000  237.9714 13.30299 ?        ?        ?              ?        
1 1 1 -4  11 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  11 24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  11 25 o 97.11797 13.69081  30.62014       7.951973  30.62014       7.951973  0.000000       0.000000  97.11797 13.69081 ?        ?        ?              ?        
1 1 1 -4  11 26 o 75.96124 15.93661  20.22337       7.008948  20.22337       7.008948  0.000000       0.000000  75.96124 15.93661 ?        ?        ?              ?        
1 1 1 -4  11 27 o 159.0265 13.79078  85.93777       13.11609  85.93777       13.11609  0.000000       0.000000  159.0265 13.79078 ?        ?        ?              ?        
1 1 1 -4  11 28 o 50.61252 18.94659  10.22200       7.735457  10.22200       7.735457  0.000000       0.000000  50.61252 18.94659 ?        ?        ?              ?        
1 1 1 -4  11 29 o 55.81797 19.38840  14.19879       7.916780  14.19879       7.916780  0.000000       0.000000  55.81797 19.38840 ?        ?        ?              ?        
1 1 1 -4  12 1  o 142.9128 6.313098  62.63909       5.106549  65.33877       6.355459  57.72125       8.577848  147.5028 7.204443 138.3228 10.36903 9.179993       12.62620 
1 1 1 -4  12 2  o 344.0526 9.814062  363.4175       19.01902  371.3442       23.42597  348.0888       32.57642  350.5728 11.17308 337.5323 16.13770 13.04056       19.62812 
1 1 1 -4  12 3  o 165.0524 6.197433  80.78299       5.888868  77.69485       7.325520  86.42406       9.900815  160.7915 7.617791 169.3134 9.777626 -8.521851      12.39487 
1 1 1 -4  12 4  o 27.58455 10.58728  1.542438       2.451374  1.542438       2.451374  0.000000       0.000000  27.58455 10.58728 ?        ?        ?              ?        
1 1 1 -4  12 5  o 173.1034 7.617954  90.08596       7.886609  90.08596       7.886609  0.000000       0.000000  173.1034 7.617954 ?        ?        ?              ?        
1 1 1 -4  12 6  o 58.66846 11.69928  10.78801       3.960986  10.78801       3.960986  0.000000       0.000000  58.66846 11.69928 ?        ?        ?              ?        
1 1 1 -4  12 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  12 8  o 94.45532 9.980721  26.97684       5.638124  26.97684       5.638124  0.000000       0.000000  94.45532 9.980721 ?        ?        ?              ?        
1 1 1 -4  12 9  o 163.9825 7.551000  80.96558       7.405395  80.96558       7.405395  0.000000       0.000000  163.9825 7.551000 ?        ?        ?              ?        
1 1 1 -4  12 10 o 170.3012 7.666406  87.39581       7.808286  87.39581       7.808286  0.000000       0.000000  170.3012 7.666406 ?        ?        ?              ?        
1 1 1 -4  12 11 o 29.04958 12.40833  -0.7768914E-04 3.816899  -0.7768914E-04 3.816899  0.000000       0.000000  29.04958 12.40833 ?        ?        ?              ?        
1 1 1 -4  12 12 o 26.38601 10.51481  1.106308       2.494328  1.106308       2.494328  0.000000       0.000000  26.38601 10.51481 ?        ?        ?              ?        
1 1 1 -4  12 13 o 114.9601 7.272384  39.86749       5.000001  39.86749       5.000001  0.000000       0.000000  114.9601 7.272384 ?        ?        ?              ?        
1 1 1 -4  12 14 o 106.5763 10.10186  34.59005       6.438851  34.59005       6.438851  0.000000       0.000000  106.5763 10.10186 ?        ?        ?              ?        
1 1 1 -4  12 15 o 95.47041 10.71041  27.86641       6.115347  27.86641       6.115347  0.000000       0.000000  95.47041 10.71041 ?        ?        ?              ?        
1 1 1 -4  12 16 o 97.81122 9.348825  29.13843       5.468799  29.13843       5.468799  0.000000       0.000000  97.81122 9.348825 ?        ?        ?              ?        
1 1 1 -4  12 17 o 40.76517 10.71881  5.284116       2.647954  5.284116       2.647954  0.000000       0.000000  40.76517 10.71881 ?        ?        ?              ?        
1 1 1 -4  12 18 o 151.8163 7.416099  69.86526       6.733491  69.86526       6.733491  0.000000       0.000000  151.8163 7.416099 ?        ?        ?              ?        
1 1 1 -4  12 19 o 78.97655 7.284607  18.91693       3.440730  18.91693       3.440730  0.000000       0.000000  78.97655 7.284607 ?        ?        ?              ?        
1 1 1 -4  12 20 o 32.71150 10.60730  3.222987       2.371637  3.222987       2.371637  0.000000       0.000000  32.71150 10.60730 ?        ?        ?              ?        
1 1 1 -4  12 21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  12 22 o 128.1924 12.55860  51.90696       9.628305  51.90696       9.628305  0.000000       0.000000  128.1924 12.55860 ?        ?        ?              ?        
1 1 1 -4  12 23 o 53.41389 17.37370  9.619168       6.360284  9.619168       6.360284  0.000000       0.000000  53.41389 17.37370 ?        ?        ?              ?        
1 1 1 -4  12 24 o 119.2730 13.26317  46.28465       9.460974  46.28465       9.460974  0.000000       0.000000  119.2730 13.26317 ?        ?        ?              ?        
1 1 1 -4  12 25 f 106.9488 13.24372  37.90658       8.470951  37.90658       8.470951  0.000000       0.000000  106.9488 13.24372 ?        ?        ?              ?        
1 1 1 -4  12 26 o 35.53341 15.11758  1.985577       5.624915  1.985577       5.624915  0.000000       0.000000  35.53341 15.11758 ?        ?        ?              ?        
1 1 1 -4  12 27 o 61.62904 19.53922  16.45696       8.081945  16.45696       8.081945  0.000000       0.000000  61.62904 19.53922 ?        ?        ?              ?        
1 1 1 -4  12 28 o 55.74746 19.04094  14.21769       7.623263  14.21769       7.623263  0.000000       0.000000  55.74746 19.04094 ?        ?        ?              ?        
1 1 1 -4  13 1  o 179.0919 7.714011  97.18100       8.241131  98.78239       12.13778  95.81137       11.22509  180.3783 11.25146 177.8056 10.55597 2.572678       15.42802 
1 1 1 -4  13 2  f 122.1124 5.993208  45.04063       4.229165  45.21411       5.340804  44.74894       6.925070  122.5669 7.285962 121.6579 9.517821 0.9090500      11.98642 
1 1 1 -4  13 3  o 109.2822 6.955615  35.05151       4.450500  47.15490       6.936460  26.58270       5.802241  124.9050 9.285639 93.65936 10.35853 31.24563       13.91123 
1 1 1 -4  13 4  o 72.85957 11.61584  16.14967       5.061550  16.14967       5.061550  0.000000       0.000000  72.85957 11.61584 ?        ?        ?              ?        
1 1 1 -4  13 5  o 38.13412 11.25057  4.493690       2.741653  4.493690       2.741653  0.000000       0.000000  38.13412 11.25057 ?        ?        ?              ?        
1 1 1 -4  13 6  o 135.8710 7.367915  55.62070       5.987117  55.62070       5.987117  0.000000       0.000000  135.8710 7.367915 ?        ?        ?              ?        
1 1 1 -4  13 7  o 150.1851 7.454737  67.99457       6.695848  67.99457       6.695848  0.000000       0.000000  150.1851 7.454737 ?        ?        ?              ?        
1 1 1 -4  13 8  o 137.1432 7.297283  56.70185       5.985245  56.70185       5.985245  0.000000       0.000000  137.1432 7.297283 ?        ?        ?              ?        
1 1 1 -4  13 9  o 152.6538 10.58420  70.94640       9.662998  70.94640       9.662998  0.000000       0.000000  152.6538 10.58420 ?        ?        ?              ?        
1 1 1 -4  13 10 o 181.8717 7.944081  99.98011       8.640823  99.98011       8.640823  0.000000       0.000000  181.8717 7.944081 ?        ?        ?              ?        
1 1 1 -4  13 11 o 97.78709 10.64305  29.18326       6.224348  29.18326       6.224348  0.000000       0.000000  97.78709 10.64305 ?        ?        ?              ?        
1 1 1 -4  13 12 o 28.10912 9.988402  2.092689       2.109450  2.092689       2.109450  0.000000       0.000000  28.10912 9.988402 ?        ?        ?              ?        
1 1 1 -4  13 13 o 72.17241 8.548985  15.81196       3.690048  15.81196       3.690048  0.000000       0.000000  72.17241 8.548985 ?        ?        ?              ?        
1 1 1 -4  13 14 o 157.4655 7.342421  75.03289       6.914664  75.03289       6.914664  0.000000       0.000000  157.4655 7.342421 ?        ?        ?              ?        
1 1 1 -4  13 15 o 160.8709 7.787699  78.50204       7.492606  78.50204       7.492606  0.000000       0.000000  160.8709 7.787699 ?        ?        ?              ?        
1 1 1 -4  13 16 o 59.55803 8.356296  10.79546       2.976463  10.79546       2.976463  0.000000       0.000000  59.55803 8.356296 ?        ?        ?              ?        
1 1 1 -4  13 17 o 48.84306 10.86011  7.633306       3.090251  7.633306       3.090251  0.000000       0.000000  48.84306 10.86011 ?        ?        ?              ?        
1 1 1 -4  13 18 o 78.71457 10.69459  19.14123       5.034607  19.14123       5.034607  0.000000       0.000000  78.71457 10.69459 ?        ?        ?              ?        
1 1 1 -4  13 19 o 57.81821 10.67805  10.64859       3.556330  10.64859       3.556330  0.000000       0.000000  57.81821 10.67805 ?        ?        ?              ?        
1 1 1 -4  13 20 o 54.32024 17.35884  9.792599       6.369185  9.792599       6.369185  0.000000       0.000000  54.32024 17.35884 ?        ?        ?              ?        
1 1 1 -4  13 21 o 54.85744 10.44422  9.666035       3.301397  9.666035       3.301397  0.000000       0.000000  54.85744 10.44422 ?        ?        ?              ?        
1 1 1 -4  13 22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  13 23 o 78.14793 16.17040  21.48657       7.308431  21.48657       7.308431  0.000000       0.000000  78.14793 16.17040 ?        ?        ?              ?        
1 1 1 -4  13 24 o 63.23639 17.58146  15.09948       6.889768  15.09948       6.889768  0.000000       0.000000  63.23639 17.58146 ?        ?        ?              ?        
1 1 1 -4  13 25 o 83.61652 15.37727  25.59325       7.406478  25.59325       7.406478  0.000000       0.000000  83.61652 15.37727 ?        ?        ?              ?        
1 1 1 -4  13 26 o 28.50960 13.32148  -2.771492      5.626472  -2.771492      5.626472  0.000000       0.000000  28.50960 13.32148 ?        ?        ?              ?        
1 1 1 -4  14 1  o 176.9886 6.473617  94.44056       6.601775  93.03200       8.266600  96.92064       10.96911  175.4897 7.876420 178.4876 10.27584 -2.997849      12.94723 
1 1 1 -4  14 2  o 153.6494 6.116545  70.08820       5.442323  66.23012       6.806308  76.92799       9.062486  148.0988 7.684466 159.2000 9.518270 -11.10114      12.23309 
1 1 1 -4  14 3  o 42.01492 11.00594  5.581845       2.798552  5.581845       2.798552  0.000000       0.000000  42.01492 11.00594 ?        ?        ?              ?        
1 1 1 -4  14 4  o 179.2556 7.822296  97.09641       8.385968  97.09641       8.385968  0.000000       0.000000  179.2556 7.822296 ?        ?        ?              ?        
1 1 1 -4  14 5  o 140.2629 7.489935  59.41209       6.283002  59.41209       6.283002  0.000000       0.000000  140.2629 7.489935 ?        ?        ?              ?        
1 1 1 -4  14 6  o 74.15600 8.350252  16.65248       3.703328  16.65248       3.703328  0.000000       0.000000  74.15600 8.350252 ?        ?        ?              ?        
1 1 1 -4  14 7  o 125.9370 7.274125  47.89975       5.478738  47.89975       5.478738  0.000000       0.000000  125.9370 7.274125 ?        ?        ?              ?        
1 1 1 -4  14 8  o 87.08116 7.589565  22.93237       3.952641  22.93237       3.952641  0.000000       0.000000  87.08116 7.589565 ?        ?        ?              ?        
1 1 1 -4  14 9  f 80.73467 7.832041  19.73663       3.781650  19.73663       3.781650  0.000000       0.000000  80.73467 7.832041 ?        ?        ?              ?        
1 1 1 -4  14 10 o 114.0868 10.66392  39.87553       7.276099  39.87553       7.276099  0.000000       0.000000  114.0868 10.66392 ?        ?        ?              ?        
1 1 1 -4  14 11 f 84.79043 7.789096  21.79471       3.949847  21.79471       3.949847  0.000000       0.000000  84.79043 7.789096 ?        ?        ?              ?        
1 1 1 -4  14 12 o 141.8053 10.60435  61.74926       8.993382  61.74926       8.993382  0.000000       0.000000  141.8053 10.60435 ?        ?        ?              ?        
1 1 1 -4  14 13 o 35.53524 11.27280  3.853963       2.689781  3.853963       2.689781  0.000000       0.000000  35.53524 11.27280 ?        ?        ?              ?        
1 1 1 -4  14 14 o 99.07007 10.39150  30.19495       6.156969  30.19495       6.156969  0.000000       0.000000  99.07007 10.39150 ?        ?        ?              ?        
1 1 1 -4  14 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  14 16 o 142.4838 8.016659  61.87600       6.831327  61.87600       6.831327  0.000000       0.000000  142.4838 8.016659 ?        ?        ?              ?        
1 1 1 -4  14 17 o 231.6336 9.266012  164.9091       12.83633  164.9091       12.83633  0.000000       0.000000  231.6336 9.266012 ?        ?        ?              ?        
1 1 1 -4  14 18 o 110.3251 7.615302  37.15497       5.024673  37.15497       5.024673  0.000000       0.000000  110.3251 7.615302 ?        ?        ?              ?        
1 1 1 -4  14 19 o 117.8544 8.310744  42.70284       5.857763  42.70284       5.857763  0.000000       0.000000  117.8544 8.310744 ?        ?        ?              ?        
1 1 1 -4  14 20 o 81.43187 6.893661  20.27440       3.357304  20.27440       3.357304  0.000000       0.000000  81.43187 6.893661 ?        ?        ?              ?        
1 1 1 -4  14 21 o 41.43523 16.41063  4.397597       6.041376  4.397597       6.041376  0.000000       0.000000  41.43523 16.41063 ?        ?        ?              ?        
1 1 1 -4  14 22 o 85.52052 8.909623  23.04744       4.556968  23.04744       4.556968  0.000000       0.000000  85.52052 8.909623 ?        ?        ?              ?        
1 1 1 -4  14 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  14 24 o 39.08893 15.49578  4.819456       5.391208  4.819456       5.391208  0.000000       0.000000  39.08893 15.49578 ?        ?        ?              ?        
1 1 1 -4  15 1  o 31.52529 8.554465  2.145431       2.260400  1.664286       3.439394  2.511258       2.999036  31.08002 12.35916 31.97056 11.83075 -0.8905373     17.10893 
1 1 1 -4  15 2  f 177.2312 7.623740  95.09258       8.080802  95.09258       8.080802  0.000000       0.000000  177.2312 7.623740 ?        ?        ?              ?        
1 1 1 -4  15 3  f 45.28360 10.96475  6.534851       2.937849  6.534851       2.937849  0.000000       0.000000  45.28360 10.96475 ?        ?        ?              ?        
1 1 1 -4  15 4  o 71.40780 8.261601  15.47643       3.528224  15.47643       3.528224  0.000000       0.000000  71.40780 8.261601 ?        ?        ?              ?        
1 1 1 -4  15 5  o 234.4688 8.982333  167.3713       12.59565  167.3713       12.59565  0.000000       0.000000  234.4688 8.982333 ?        ?        ?              ?        
1 1 1 -4  15 6  o 135.2673 7.098643  55.34964       5.742680  55.34964       5.742680  0.000000       0.000000  135.2673 7.098643 ?        ?        ?              ?        
1 1 1 -4  15 7  o 71.82648 8.341309  15.68168       3.583151  15.68168       3.583151  0.000000       0.000000  71.82648 8.341309 ?        ?        ?              ?        
1 1 1 -4  15 8  o 90.36065 7.580414  24.76044       4.096553  24.76044       4.096553  0.000000       0.000000  90.36065 7.580414 ?        ?        ?              ?        
1 1 1 -4  15 9  o 150.1404 7.770450  68.44331       6.977341  68.44331       6.977341  0.000000       0.000000  150.1404 7.770450 ?        ?        ?              ?        
1 1 1 -4  15 10 o 48.38923 11.42230  7.518941       3.252485  7.518941       3.252485  0.000000       0.000000  48.38923 11.42230 ?        ?        ?              ?        
1 1 1 -4  15 11 o 140.4722 10.95254  60.95203       9.201351  60.95203       9.201351  0.000000       0.000000  140.4722 10.95254 ?        ?        ?              ?        
1 1 1 -4  15 12 o 30.24725 12.38559  1.190694       3.568277  1.190694       3.568277  0.000000       0.000000  30.24725 12.38559 ?        ?        ?              ?        
1 1 1 -4  15 13 o 108.2081 8.104008  35.70722       5.244520  35.70722       5.244520  0.000000       0.000000  108.2081 8.104008 ?        ?        ?              ?        
1 1 1 -4  15 14 o 45.44119 16.49516  5.928652       5.787320  5.928652       5.787320  0.000000       0.000000  45.44119 16.49516 ?        ?        ?              ?        
1 1 1 -4  15 15 o 99.83234 12.73682  31.49383       7.604638  31.49383       7.604638  0.000000       0.000000  99.83234 12.73682 ?        ?        ?              ?        
1 1 1 -4  15 16 o 52.29625 12.51849  8.991265       3.863270  8.991265       3.863270  0.000000       0.000000  52.29625 12.51849 ?        ?        ?              ?        
1 1 1 -4  15 17 o 48.28771 11.92576  7.677885       3.423677  7.677885       3.423677  0.000000       0.000000  48.28771 11.92576 ?        ?        ?              ?        
1 1 1 -4  15 18 o 179.7587 8.641969  100.2397       9.290708  100.2397       9.290708  0.000000       0.000000  179.7587 8.641969 ?        ?        ?              ?        
1 1 1 -4  15 19 o 27.68770 11.47237  1.008101       3.109328  1.008101       3.109328  0.000000       0.000000  27.68770 11.47237 ?        ?        ?              ?        
1 1 1 -4  15 20 o 26.12507 12.53648  -6.439785      5.661352  -6.439785      5.661352  0.000000       0.000000  26.12507 12.53648 ?        ?        ?              ?        
1 1 1 -4  15 21 o 52.53159 7.967763  8.692374       2.503245  8.692374       2.503245  0.000000       0.000000  52.53159 7.967763 ?        ?        ?              ?        
1 1 1 -4  15 22 o 83.10389 9.111675  22.36727       4.528620  22.36727       4.528620  0.000000       0.000000  83.10389 9.111675 ?        ?        ?              ?        
1 1 1 -4  15 23 o 100.2046 11.24399  34.45628       6.738361  34.45628       6.738361  0.000000       0.000000  100.2046 11.24399 ?        ?        ?              ?        
1 1 1 -4  16 1  o 216.6172 8.823256  143.1956       11.43058  143.1956       11.43058  0.000000       0.000000  216.6172 8.823256 ?        ?        ?              ?        
1 1 1 -4  16 2  o 147.9702 7.781184  66.52485       6.885989  66.52485       6.885989  0.000000       0.000000  147.9702 7.781184 ?        ?        ?              ?        
1 1 1 -4  16 3  o 79.28024 8.163741  19.13046       3.870798  19.13046       3.870798  0.000000       0.000000  79.28024 8.163741 ?        ?        ?              ?        
1 1 1 -4  16 4  o 98.81754 10.54719  30.08079       6.233285  30.08079       6.233285  0.000000       0.000000  98.81754 10.54719 ?        ?        ?              ?        
1 1 1 -4  16 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  16 6  o 146.9840 7.727255  65.68885       6.792687  65.68885       6.792687  0.000000       0.000000  146.9840 7.727255 ?        ?        ?              ?        
1 1 1 -4  16 7  o 255.0453 9.540792  199.6099       14.55285  199.6099       14.55285  0.000000       0.000000  255.0453 9.540792 ?        ?        ?              ?        
1 1 1 -4  16 8  o 68.83585 12.74074  15.25697       5.051944  15.25697       5.051944  0.000000       0.000000  68.83585 12.74074 ?        ?        ?              ?        
1 1 1 -4  16 9  o 73.22051 13.30642  17.34425       5.612301  17.34425       5.612301  0.000000       0.000000  73.22051 13.30642 ?        ?        ?              ?        
1 1 1 -4  16 10 o 93.18040 8.346594  26.54791       4.651362  26.54791       4.651362  0.000000       0.000000  93.18040 8.346594 ?        ?        ?              ?        
1 1 1 -4  16 11 o 65.41381 9.341678  13.17782       3.654606  13.17782       3.654606  0.000000       0.000000  65.41381 9.341678 ?        ?        ?              ?        
1 1 1 -4  16 12 o 85.88488 8.112296  22.59077       4.166840  22.59077       4.166840  0.000000       0.000000  85.88488 8.112296 ?        ?        ?              ?        
1 1 1 -4  16 13 o 48.88966 12.07096  7.844164       3.508313  7.844164       3.508313  0.000000       0.000000  48.88966 12.07096 ?        ?        ?              ?        
1 1 1 -4  16 14 o 110.5269 12.48994  39.05147       8.256095  39.05147       8.256095  0.000000       0.000000  110.5269 12.48994 ?        ?        ?              ?        
1 1 1 -4  16 15 o 50.44003 12.20407  8.464574       3.641597  8.464574       3.641597  0.000000       0.000000  50.44003 12.20407 ?        ?        ?              ?        
1 1 1 -4  16 16 o 52.03090 12.42363  9.108994       3.812588  9.108994       3.812588  0.000000       0.000000  52.03090 12.42363 ?        ?        ?              ?        
1 1 1 -4  16 17 o 44.45851 16.78743  6.247374       6.100156  6.247374       6.100156  0.000000       0.000000  44.45851 16.78743 ?        ?        ?              ?        
1 1 1 -4  16 18 o 38.64804 15.60399  3.859858       5.570062  3.859858       5.570062  0.000000       0.000000  38.64804 15.60399 ?        ?        ?              ?        
1 1 1 -4  16 19 o 48.77333 12.26934  8.356235       3.575688  8.356235       3.575688  0.000000       0.000000  48.77333 12.26934 ?        ?        ?              ?        
1 1 1 -4  16 20 o 25.61610 10.64075  1.046844       2.684549  1.046844       2.684549  0.000000       0.000000  25.61610 10.64075 ?        ?        ?              ?        
1 1 1 -4  17 1  o 193.3128 8.709343  114.5264       10.06914  114.5264       10.06914  0.000000       0.000000  193.3128 8.709343 ?        ?        ?              ?        
1 1 1 -4  17 2  o 56.23503 10.44658  10.07837       3.384062  10.07837       3.384062  0.000000       0.000000  56.23503 10.44658 ?        ?        ?              ?        
1 1 1 -4  17 3  o 129.3985 7.739583  51.07380       5.989533  51.07380       5.989533  0.000000       0.000000  129.3985 7.739583 ?        ?        ?              ?        
1 1 1 -4  17 4  o 39.41028 14.10632  4.418312       4.214601  4.418312       4.214601  0.000000       0.000000  39.41028 14.10632 ?        ?        ?              ?        
1 1 1 -4  17 5  o 105.6614 11.33588  34.88845       7.163376  34.88845       7.163376  0.000000       0.000000  105.6614 11.33588 ?        ?        ?              ?        
1 1 1 -4  17 6  o 129.8125 11.29013  52.71933       8.765202  52.71933       8.765202  0.000000       0.000000  129.8125 11.29013 ?        ?        ?              ?        
1 1 1 -4  17 7  o 38.42569 14.55794  3.768605       4.597196  3.768605       4.597196  0.000000       0.000000  38.42569 14.55794 ?        ?        ?              ?        
1 1 1 -4  17 8  o 30.62820 13.60627  -1.090198      4.988748  -1.090198      4.988748  0.000000       0.000000  30.62820 13.60627 ?        ?        ?              ?        
1 1 1 -4  17 9  o 46.77379 12.87698  7.230407       3.716145  7.230407       3.716145  0.000000       0.000000  46.77379 12.87698 ?        ?        ?              ?        
1 1 1 -4  17 10 o 33.37634 12.34225  2.974334       3.262826  2.974334       3.262826  0.000000       0.000000  33.37634 12.34225 ?        ?        ?              ?        
1 1 1 -4  17 11 o 91.15987 13.42463  27.06403       7.319009  27.06403       7.319009  0.000000       0.000000  91.15987 13.42463 ?        ?        ?              ?        
1 1 1 -4  17 12 o 36.56134 12.71246  4.082615       3.403896  4.082615       3.403896  0.000000       0.000000  36.56134 12.71246 ?        ?        ?              ?        
1 1 1 -4  17 13 o 44.92189 11.88638  6.781892       3.242980  6.781892       3.242980  0.000000       0.000000  44.92189 11.88638 ?        ?        ?              ?        
1 1 1 -4  17 14 o 125.8376 12.82267  52.67818       9.650176  52.67818       9.650176  0.000000       0.000000  125.8376 12.82267 ?        ?        ?              ?        
1 1 1 -4  17 15 o 36.95180 12.45932  4.488249       3.263606  4.488249       3.263606  0.000000       0.000000  36.95180 12.45932 ?        ?        ?              ?        
1 1 1 -4  17 16 o 20.06502 9.565942  -3.497927      3.182497  -3.497927      3.182497  0.000000       0.000000  20.06502 9.565942 ?        ?        ?              ?        
1 1 1 -4  17 17 o 22.74273 10.66139  -2.684435      3.653778  -2.684435      3.653778  0.000000       0.000000  22.74273 10.66139 ?        ?        ?              ?        
1 1 1 -4  17 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -4  18 1  o 75.04286 15.57239  19.28995       6.759994  19.28995       6.759994  0.000000       0.000000  75.04286 15.57239 ?        ?        ?              ?        
1 1 1 -4  18 2  o 49.35115 12.69089  8.130888       3.766760  8.130888       3.766760  0.000000       0.000000  49.35115 12.69089 ?        ?        ?              ?        
1 1 1 -4  18 3  o 68.99956 9.897931  14.92168       4.084483  14.92168       4.084483  0.000000       0.000000  68.99956 9.897931 ?        ?        ?              ?        
1 1 1 -4  18 4  o 40.06597 12.78499  5.190174       3.455926  5.190174       3.455926  0.000000       0.000000  40.06597 12.78499 ?        ?        ?              ?        
1 1 1 -4  18 5  o 49.45902 11.46709  8.094086       3.325888  8.094086       3.325888  0.000000       0.000000  49.45902 11.46709 ?        ?        ?              ?        
1 1 1 -4  18 6  o 111.5624 8.052488  38.54018       5.372721  38.54018       5.372721  0.000000       0.000000  111.5624 8.052488 ?        ?        ?              ?        
1 1 1 -4  18 7  o 48.56228 16.01780  8.113570       5.399283  8.113570       5.399283  0.000000       0.000000  48.56228 16.01780 ?        ?        ?              ?        
1 1 1 -4  18 8  o 32.74374 14.38688  0.3542026E-04  5.432613  0.3542026E-04  5.432613  0.000000       0.000000  32.74374 14.38688 ?        ?        ?              ?        
1 1 1 -4  18 9  o 62.96443 10.11260  12.66390       3.808066  12.66390       3.808066  0.000000       0.000000  62.96443 10.11260 ?        ?        ?              ?        
1 1 1 -4  18 10 o 48.51371 16.90760  8.449989       6.022851  8.449989       6.022851  0.000000       0.000000  48.51371 16.90760 ?        ?        ?              ?        
1 1 1 -4  18 11 o 26.98133 12.57075  -3.069516      4.952712  -3.069516      4.952712  0.000000       0.000000  26.98133 12.57075 ?        ?        ?              ?        
1 1 1 -4  18 12 f 42.57198 13.40633  6.410440       3.809769  6.410440       3.809769  0.000000       0.000000  42.57198 13.40633 ?        ?        ?              ?        
1 1 1 -4  18 13 o 38.66778 12.95245  5.198824       3.526834  5.198824       3.526834  0.000000       0.000000  38.66778 12.95245 ?        ?        ?              ?        
1 1 1 -4  18 14 o 26.37519 11.83407  -0.5294421     3.873937  -0.5294421     3.873937  0.000000       0.000000  26.37519 11.83407 ?        ?        ?              ?        
1 1 1 -4  19 1  o 67.67744 15.26496  16.65331       6.031353  16.65331       6.031353  0.000000       0.000000  67.67744 15.26496 ?        ?        ?              ?        
1 1 1 -4  19 2  f 61.99271 12.53315  13.25913       4.486973  13.25913       4.486973  0.000000       0.000000  61.99271 12.53315 ?        ?        ?              ?        
1 1 1 -4  19 3  o 81.02650 10.62628  21.44673       5.149377  21.44673       5.149377  0.000000       0.000000  81.02650 10.62628 ?        ?        ?              ?        
1 1 1 -4  19 4  o 53.85740 12.87071  10.20128       4.089148  10.20128       4.089148  0.000000       0.000000  53.85740 12.87071 ?        ?        ?              ?        
1 1 1 -4  19 5  o 111.9628 8.777123  40.01065       5.877225  40.01065       5.877225  0.000000       0.000000  111.9628 8.777123 ?        ?        ?              ?        
1 1 1 -4  19 6  o 75.14102 10.68666  18.64689       4.802477  18.64689       4.802477  0.000000       0.000000  75.14102 10.68666 ?        ?        ?              ?        
1 1 1 -4  19 7  o 38.34187 15.38698  4.321741       5.380713  4.321741       5.380713  0.000000       0.000000  38.34187 15.38698 ?        ?        ?              ?        
1 1 1 -4  19 8  f 36.49911 13.20421  4.438920       3.703858  4.438920       3.703858  0.000000       0.000000  36.49911 13.20421 ?        ?        ?              ?        
1 1 1 -4  19 9  o 40.63322 15.91265  5.706311       5.622257  5.706311       5.622257  0.000000       0.000000  40.63322 15.91265 ?        ?        ?              ?        
1 1 1 -4  19 10 o 72.01263 10.17677  17.35326       4.382936  17.35326       4.382936  0.000000       0.000000  72.01263 10.17677 ?        ?        ?              ?        
1 1 1 -3  0  1  o 157.3064 12.90288  77.38490       11.64330  70.14478       16.50243  84.56163       16.43002  149.2560 19.39081 165.3568 17.02745 -0.000000      0.000000 
1 1 1 -3  0  2  o 239.8362 20.26525  180.6258       27.95114  186.0806       39.52236  175.1673       39.53540  243.8364 28.06746 235.8361 29.23934 -0.000000      0.000000 
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  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  0  7  o 205.1725 10.43663  127.0684       12.73074  0.000000       0.000000  127.0684       12.73074  205.1725 10.43663 205.1725 10.43663 -0.000000      0.000000 
1 1 1 -3  0  8  o 327.7574 14.72358  324.4346       28.72846  0.000000       0.000000  324.4346       28.72846  327.7574 14.72358 327.7574 14.72358 -0.000000      0.000000 
1 1 1 -3  0  9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  0  10 o 218.7482 11.19960  144.5846       14.56421  0.000000       0.000000  144.5846       14.56421  218.7482 11.19960 218.7482 11.19960 -0.000000      0.000000 
1 1 1 -3  0  11 o 19.02508 10.05327  1.563262       1.529344  0.000000       0.000000  1.563262       1.529344  19.02508 10.05327 19.02508 10.05327 -0.000000      0.000000 
1 1 1 -3  0  12 o 418.5873 12.86630  530.1039       32.05568  508.9464       45.08328  551.7379       45.58810  410.0191 18.47040 427.1555 17.91678 -0.000000      0.000000 
1 1 1 -3  0  13 o 38.34025 7.310908  5.254788       1.630523  2.291487       2.152126  9.247744       2.498199  22.95095 11.98053 53.72955 8.382391 -0.000000      0.000000 
1 1 1 -3  0  14 o 183.5410 10.18011  101.8023       11.09600  101.8023       11.09600  0.000000       0.000000  183.5410 10.18011 183.5410 10.18011 -0.000000      0.000000 
1 1 1 -3  0  15 o 311.6355 14.32095  292.9769       26.56263  292.9769       26.56263  0.000000       0.000000  311.6355 14.32095 311.6355 14.32095 -0.000000      0.000000 
1 1 1 -3  0  16 o 235.8938 12.35324  168.0892       17.31872  0.000000       0.000000  168.0892       17.31872  235.8938 12.35324 235.8938 12.35324 -0.000000      0.000000 
1 1 1 -3  0  17 o 240.5983 12.60120  174.9414       18.01863  0.000000       0.000000  174.9414       18.01863  240.5983 12.60120 240.5983 12.60120 -0.000000      0.000000 
1 1 1 -3  0  18 o 248.3524 12.92909  186.5346       19.08477  0.000000       0.000000  186.5346       19.08477  248.3524 12.92909 248.3524 12.92909 -0.000000      0.000000 
1 1 1 -3  0  19 o 21.70002 13.20998  1.253122       3.216931  1.253122       3.216931  0.000000       0.000000  21.70002 13.20998 21.70002 13.20998 -0.000000      0.000000 
1 1 1 -3  0  20 o 114.7742 11.13667  40.63659       7.479189  0.000000       0.000000  40.63659       7.479189  114.7742 11.13667 114.7742 11.13667 -0.000000      0.000000 
1 1 1 -3  0  21 o 97.41003 10.09320  29.38153       5.735449  29.38153       5.735449  0.000000       0.000000  97.41003 10.09320 97.41003 10.09320 -0.000000      0.000000 
1 1 1 -3  0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  0  23 o 178.6680 10.65979  97.09986       11.29764  97.09986       11.29764  0.000000       0.000000  178.6680 10.65979 178.6680 10.65979 -0.000000      0.000000 
1 1 1 -3  0  24 o 216.5512 8.895324  144.3394       11.31499  153.9313       15.32992  132.8600       16.77057  224.9773 11.46132 208.1252 13.60681 -0.000000      0.000000 
1 1 1 -3  0  25 o 126.8562 8.082184  50.58313       5.843643  54.11649       7.656400  45.65274       9.044215  132.9527 9.749497 120.7597 12.89318 -0.000000      0.000000 
1 1 1 -3  0  26 o 222.4132 8.669182  150.3249       11.40960  138.0291       15.37787  165.3828       17.01766  212.3026 12.20366 232.5239 12.31623 -0.000000      0.000000 
1 1 1 -3  0  27 o 32.57029 11.72762  4.489882       2.662518  4.022455       3.156564  5.642478       4.956738  29.89355 14.74439 35.24702 18.24148 -0.000000      0.000000 
1 1 1 -3  0  28 o 74.94372 11.48853  18.18014       4.789686  18.18014       4.789686  0.000000       0.000000  74.94372 11.48853 74.94372 11.48853 -0.000000      0.000000 
1 1 1 -3  0  29 o 367.3731 17.14816  422.7952       37.48954  422.7952       37.48954  0.000000       0.000000  367.3731 17.14816 367.3731 17.14816 -0.000000      0.000000 
1 1 1 -3  0  30 o 30.03071 18.19035  2.975587       6.034853  0.000000       0.000000  2.975587       6.034853  30.03071 18.19035 30.03071 18.19035 -0.000000      0.000000 
1 1 1 -3  0  31 o 58.52583 22.47407  14.83403       7.440198  0.000000       0.000000  14.83403       7.440198  58.52583 22.47407 58.52583 22.47407 -0.000000      0.000000 
1 1 1 -3  0  32 o 41.16260 13.63535  8.195192       3.831575  9.042089       4.329587  5.136091       8.228641  46.70620 16.89440 35.61900 21.40725 -0.000000      0.000000 
1 1 1 -3  0  33 o 36.27023 13.49572  2.128219       3.508675  -0.6650175     3.899631  14.00085       8.039762  19.28724 12.79110 53.25322 23.76817 -0.000000      0.000000 
1 1 1 -3  0  34 o 35.22247 12.63291  3.773037       3.123117  1.368497       3.566563  11.67914       6.467185  21.83533 13.57279 48.60962 21.31059 -0.000000      0.000000 
1 1 1 -3  0  35 o 36.53382 12.09170  6.974043       3.119960  7.728920       3.511906  4.147130       6.796118  42.56972 15.13799 30.49793 18.85943 -0.000000      0.000000 
1 1 1 -3  1  1  o 101.2073 8.065773  30.61694       4.873983  32.39730       7.147581  29.06953       6.663552  103.9468 11.49745 98.46782 11.31528 5.479027       16.13155 
1 1 1 -3  1  2  o 367.3068 29.38168  418.1473       64.47927  396.7939       91.08292  439.5990       91.29237  357.5789 42.59109 377.0346 40.48619 -19.45566      58.76336 
1 1 1 -3  1  3  o 378.1647 43.27019  444.9066       97.86245  444.9066       97.86245  0.000000       0.000000  378.1647 43.27019 ?        ?        ?              ?        
1 1 1 -3  1  4  o 336.2632 38.22383  349.3104       76.87053  0.000000       0.000000  349.3104       76.87053  ?        ?        336.2632 38.22383 ?              ?        
1 1 1 -3  1  5  o 567.9220 70.38101  1082.498       239.0510  0.000000       0.000000  1082.498       239.0510  ?        ?        567.9220 70.38101 ?              ?        
1 1 1 -3  1  6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  1  7  o 324.3543 14.35220  316.7146       27.84098  0.000000       0.000000  316.7146       27.84098  ?        ?        324.3543 14.35220 ?              ?        
1 1 1 -3  1  8  o 540.7184 22.83042  891.2418       73.82975  891.2418       73.82975  0.000000       0.000000  540.7184 22.83042 ?        ?        ?              ?        
1 1 1 -3  1  9  o 127.0816 5.977197  48.43790       4.542068  49.51423       6.429090  47.36533       6.417833  128.4949 8.365987 125.6682 8.539192 2.826759       11.95439 
1 1 1 -3  1  10 o 195.9244 6.211231  112.6343       6.914969  123.1644       12.02746  107.4351       8.451427  202.5258 9.929957 189.3231 7.464147 13.20267       12.42246 
1 1 1 -3  1  11 o 278.0463 9.186562  231.9735       15.27624  0.000000       0.000000  231.9735       15.27624  ?        ?        278.0463 9.186562 ?              ?        
1 1 1 -3  1  12 o 489.9406 14.73505  729.1369       43.16407  705.9894       60.69403  752.8250       61.39848  481.9936 21.05515 497.8877 20.61959 -15.89407      29.47010 
1 1 1 -3  1  13 o 259.2397 7.744446  201.9960       11.23127  202.5019       13.66350  200.9422       19.72123  259.9140 8.789942 258.5653 12.75315 1.348694       15.48889 
1 1 1 -3  1  14 o 134.8107 6.688081  54.52159       5.387352  56.69973       7.575745  52.29314       7.662733  137.5453 9.209441 132.0761 9.700924 5.469177       13.37616 
1 1 1 -3  1  15 o 484.6344 10.29717  706.0798       29.83977  688.9816       42.13562  723.2827       42.26429  478.7211 14.71704 490.5477 14.40609 -11.82663      20.59433 
1 1 1 -3  1  16 o 230.3728 7.257484  157.7698       9.419821  163.2059       16.47147  155.1279       11.48293  233.1932 11.81055 227.5523 8.437721 5.640930       14.51497 
1 1 1 -3  1  17 o 157.4505 5.997441  74.44300       5.375842  74.77084       6.659740  73.82986       9.107620  158.0041 7.047622 156.8969 9.706092 1.107269       11.99488 
1 1 1 -3  1  18 o 447.3815 11.92858  610.5071       30.00832  620.9782       36.84238  589.8680       51.72458  454.0233 13.56823 440.7397 19.62314 13.28366       23.85717 
1 1 1 -3  1  19 o 194.8906 7.077154  115.2594       7.657275  111.1397       13.52681  117.2021       9.288872  192.1147 11.77304 197.6665 7.857487 -5.551743      14.15431 
1 1 1 -3  1  20 o 177.7681 7.028048  96.41944       6.899944  91.52315       12.25154  98.69386       8.350132  174.1990 11.75977 181.3372 7.699457 -7.138229      14.05610 
1 1 1 -3  1  21 o 443.5187 9.775112  596.8300       25.92855  595.2385       36.60459  598.4327       36.73275  442.9279 13.81835 444.1095 13.82984 -1.181549      19.55022 
1 1 1 -3  1  22 o 219.3802 7.519919  145.5444       9.188251  145.2801       16.26848  145.6681       11.13409  218.8029 12.43219 219.9575 8.463883 -1.154663      15.03984 
1 1 1 -3  1  23 o 114.4390 5.141108  39.44353       3.511079  36.28327       4.942998  42.66176       4.988142  109.7824 7.528548 119.0955 7.003207 -9.313087      10.28222 
1 1 1 -3  1  24 o 46.71361 10.54692  6.886505       2.876798  0.000000       0.000000  6.886505       2.876798  ?        ?        46.71361 10.54692 ?              ?        
1 1 1 -3  1  25 o 172.4682 6.664253  91.94266       6.568389  84.26424       10.77952  96.47730       8.283912  166.2219 10.84338 178.7145 7.750496 -12.49257      13.32851 
1 1 1 -3  1  26 o 244.3946 7.835476  184.8218       10.89447  176.3109       18.24686  189.5365       13.58079  239.0395 12.76357 249.7496 9.092304 -10.71013      15.67095 
1 1 1 -3  1  27 f 57.38565 9.083911  8.726690       2.753610  6.555760       3.161741  15.54489       5.603228  45.29215 11.61633 69.47916 13.96891 -24.18701      18.16782 
1 1 1 -3  1  28 o 215.4452 11.69793  143.6295       15.07273  143.6295       15.07273  0.000000       0.000000  215.4452 11.69793 ?        ?        ?              ?        
1 1 1 -3  1  29 o 215.6529 7.873420  141.1369       9.391779  151.5216       17.09263  136.6457       11.24067  219.8957 12.99708 211.4101 8.890378 8.485641       15.74684 
1 1 1 -3  1  30 o 142.4038 6.391732  61.57252       5.340054  65.65996       8.523291  58.93129       6.851480  145.9457 9.764939 138.8618 8.250025 7.083908       12.78346 
1 1 1 -3  1  31 o 202.9714 11.63208  129.7116       14.12013  129.7116       14.12013  0.000000       0.000000  202.9714 11.63208 ?        ?        ?              ?        
1 1 1 -3  1  32 o 158.7835 6.749675  79.07226       6.197721  79.92218       7.863732  77.67866       10.06947  160.8313 8.175456 156.7357 10.74218 4.095520       13.49935 
1 1 1 -3  1  33 o 149.3095 8.144017  67.78735       6.355275  82.85258       12.97731  63.03440       7.289175  156.8461 13.83453 141.7728 8.596844 15.07327       16.28803 
1 1 1 -3  1  34 o 37.13605 10.84110  1.438536       2.777467  9.292367       7.684198  0.2582518      2.978866  49.16792 18.77479 25.10417 10.84552 24.06375       21.68221 
1 1 1 -3  1  35 o 104.8962 10.95875  39.97235       5.168533  38.90791       5.768724  44.30400       11.63719  109.2789 8.826678 100.5136 20.06157 8.765297       21.91750 
1 1 1 -3  2  1  o 263.5493 9.221107  208.5380       14.52983  204.3951       20.65451  212.5968       20.44368  260.9425 13.23500 266.1561 12.84329 -5.213593      18.44221 
1 1 1 -3  2  2  o 204.4126 7.958525  125.2708       9.718673  133.4557       13.88312  117.4054       13.60952  210.9713 11.00316 197.8539 11.50143 13.11748       15.91705 
1 1 1 -3  2  3  o 299.8901 11.86164  271.1453       20.42240  269.1126       33.95529  272.2973       25.56280  298.7293 19.00567 301.0508 14.19784 -2.321503      23.72329 
1 1 1 -3  2  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  2  5  f 136.7413 11.55653  56.11908       9.450906  0.000000       0.000000  56.11908       9.450906  ?        ?        136.7413 11.55653 ?              ?        
1 1 1 -3  2  6  o 656.1315 24.89896  1312.521       97.70536  1312.521       97.70536  0.000000       0.000000  656.1315 24.89896 ?        ?        ?              ?        
1 1 1 -3  2  7  o 447.8037 19.14564  607.5156       51.27480  607.5156       51.27480  0.000000       0.000000  447.8037 19.14564 ?        ?        ?              ?        
1 1 1 -3  2  8  o 180.4062 9.866513  97.69860       10.64539  0.000000       0.000000  97.69860       10.64539  ?        ?        180.4062 9.866513 ?              ?        
1 1 1 -3  2  9  o 185.3386 10.28648  103.1735       11.40195  0.000000       0.000000  103.1735       11.40195  ?        ?        185.3386 10.28648 ?              ?        
1 1 1 -3  2  10 o 228.6327 8.229840  157.3969       11.23867  163.4533       15.71820  151.0619       16.07558  233.1783 11.27115 224.0870 11.99510 9.091324       16.45968 
1 1 1 -3  2  11 o 49.87612 9.602210  7.716939       2.760307  7.716939       2.760307  0.000000       0.000000  49.87612 9.602210 ?        ?        ?              ?        
1 1 1 -3  2  12 o 492.6657 14.93940  737.8259       43.94297  689.8094       62.21160  785.6365       62.07812  476.3962 21.83518 508.9353 20.39528 -32.53912      29.87880 
1 1 1 -3  2  13 o 634.4687 18.55142  1216.062       70.39368  1216.062       70.39368  0.000000       0.000000  634.4687 18.55142 ?        ?        ?              ?        
1 1 1 -3  2  14 o 574.1335 12.02517  992.9803       41.28711  975.9102       58.24460  1010.221       58.53407  569.1479 17.11135 579.1192 16.90030 -9.971313      24.05033 
1 1 1 -3  2  15 o 709.4945 14.63096  1521.364       62.07699  1495.914       87.65623  1546.969       87.92461  703.4901 20.83428 715.4990 20.54732 -12.00897      29.26191 
1 1 1 -3  2  16 o 411.3413 8.962114  508.1515       22.04650  501.5298       31.05011  514.8839       31.30842  408.6346 12.70520 414.0480 12.64341 -5.413330      17.92423 
1 1 1 -3  2  17 o 424.2997 9.245909  541.4106       23.46115  534.3817       33.04132  548.5581       33.31857  421.5166 13.10679 427.0828 13.04451 -5.566254      18.49182 
1 1 1 -3  2  18 o 285.3512 6.808081  244.4181       11.61768  241.2370       16.31523  247.6903       16.54699  283.4684 9.623702 287.2339 9.632456 -3.765442      13.61616 
1 1 1 -3  2  19 o 591.4720 18.14678  1083.961       64.10777  1027.421       90.99240  1139.688       90.33531  575.5284 26.43578 607.4158 24.86710 -31.88739      36.29357 
1 1 1 -3  2  20 f 163.8533 6.219470  80.15988       5.789395  79.01707       7.123581  82.38318       9.935967  162.2698 7.340310 165.4368 10.04226 -3.167038      12.43894 
1 1 1 -3  2  21 o 298.1594 10.00154  267.9774       17.83452  0.000000       0.000000  267.9774       17.83452  ?        ?        298.1594 10.00154 ?              ?        
1 1 1 -3  2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  2  23 o 188.4053 7.955835  106.9795       8.964480  0.000000       0.000000  106.9795       8.964480  ?        ?        188.4053 7.955835 ?              ?        
1 1 1 -3  2  24 o 235.6614 8.817829  167.9971       12.42786  167.9971       12.42786  0.000000       0.000000  235.6614 8.817829 ?        ?        ?              ?        
1 1 1 -3  2  25 o 148.0541 6.892670  65.94984       5.537443  65.02119       6.554313  68.26569       10.35044  146.7487 7.468042 149.3595 11.58723 -2.610886      13.78534 
1 1 1 -3  2  26 o 280.7072 10.38102  247.3595       17.30316  223.4340       25.07714  269.1018       23.90562  266.8193 15.71500 294.5951 13.56839 -27.77582      20.76204 
1 1 1 -3  2  27 f 76.44186 7.847402  17.72042       3.587595  17.72042       3.587595  0.000000       0.000000  76.44186 7.847402 ?        ?        ?              ?        
1 1 1 -3  2  28 o 266.7934 7.299548  219.6420       11.53867  226.3767       15.45880  211.1696       17.33882  271.9774 9.503781 261.6094 11.08205 10.36807       14.59910 
1 1 1 -3  2  29 o 185.9921 7.033108  105.4738       7.742475  112.6846       11.98280  100.3058       10.14442  191.1154 10.48374 180.8689 9.378145 10.24649       14.06622 
1 1 1 -3  2  30 o 140.9745 7.167310  61.25332       6.020940  54.39662       8.284663  68.92896       8.765453  132.4911 10.45542 149.4578 9.806398 -16.96664      14.33462 
1 1 1 -3  2  31 f 113.3503 8.879490  40.30909       5.836441  43.19806       9.614255  38.62311       7.344621  115.7654 13.88643 110.9351 11.07016 4.830322       17.75898 
1 1 1 -3  2  32 o 141.5186 9.726312  68.55444       6.359527  70.68932       7.137738  60.33423       14.00598  151.3401 7.886062 131.6972 17.78242 19.64297       19.45262 
1 1 1 -3  2  33 o 54.62978 8.373491  10.53751       2.698511  13.14997       3.544031  6.933269       4.162738  64.46384 9.192528 44.79571 13.99853 19.66813       16.74698 
1 1 1 -3  2  34 o 29.90545 7.686564  1.145343       2.062348  -1.967164      2.696586  5.531380       3.201071  19.96343 9.292590 39.84747 12.24667 -19.88404      15.37313 
1 1 1 -3  3  1  o 291.0439 9.760972  254.7415       16.97195  242.2617       24.07753  267.0657       23.92709  283.9145 14.18006 298.1733 13.41760 -14.25882      19.52194 
1 1 1 -3  3  2  o 440.9752 13.52637  587.0591       35.66842  599.5766       50.55767  574.6547       50.32863  445.6905 18.96738 436.2599 19.28961 9.430634       27.05274 
1 1 1 -3  3  3  o 510.3808 21.83816  789.1588       66.65868  789.1588       66.65868  0.000000       0.000000  510.3808 21.83816 ?        ?        ?              ?        
1 1 1 -3  3  4  o 460.9670 14.05823  642.8343       38.75480  651.8463       55.00318  633.9494       54.61402  464.1937 19.81264 457.7404 19.94980 6.453308       28.11646 
1 1 1 -3  3  5  o 371.2563 16.44403  415.8298       36.51140  0.000000       0.000000  415.8298       36.51140  ?        ?        371.2563 16.44403 ?              ?        
1 1 1 -3  3  6  o 244.8442 11.74589  180.1698       17.19975  180.1698       17.19975  0.000000       0.000000  244.8442 11.74589 ?        ?        ?              ?        
1 1 1 -3  3  7  o 149.3273 9.014108  66.89474       8.050227  66.89474       8.050227  0.000000       0.000000  149.3273 9.014108 ?        ?        ?              ?        
1 1 1 -3  3  8  o 261.6943 12.43623  206.1115       19.46387  206.1115       19.46387  0.000000       0.000000  261.6943 12.43623 ?        ?        ?              ?        
1 1 1 -3  3  9  o 211.9539 10.86513  135.0041       13.77282  135.0041       13.77282  0.000000       0.000000  211.9539 10.86513 ?        ?        ?              ?        
1 1 1 -3  3  10 o 330.1432 10.50228  328.7965       20.73583  332.0957       29.41074  325.5355       29.23980  331.7960 14.82137 328.4905 14.88350 3.305511       21.00457 
1 1 1 -3  3  11 o 199.8979 7.527905  120.1998       8.978942  111.3391       12.74169  128.9404       12.65503  192.5337 11.06558 207.2620 10.20933 -14.72832      15.05581 
1 1 1 -3  3  12 o 396.2625 12.09312  478.4387       28.36730  428.8372       41.72468  521.0712       38.68264  376.6673 18.52204 415.8577 15.55339 -39.19034      24.18623 
1 1 1 -3  3  13 o 393.5683 11.10868  466.0677       25.57471  467.1982       40.65258  465.3271       32.90108  393.6934 17.26568 393.4432 13.98240 0.2501831      22.21736 
1 1 1 -3  3  14 o 469.0868 14.02638  661.2067       39.35004  661.2067       39.35004  0.000000       0.000000  469.0868 14.02638 ?        ?        ?              ?        
1 1 1 -3  3  15 o 266.6226 7.734493  211.5694       11.65875  208.2268       14.26525  218.2936       20.23258  263.6048 9.048569 269.6403 12.54643 -6.035553      15.46899 
1 1 1 -3  3  16 o 567.7200 14.41636  966.7994       46.33239  948.3616       56.75094  1003.653       80.23429  560.7615 16.92188 574.6785 23.34472 -13.91705      28.83273 
1 1 1 -3  3  17 o 41.73328 7.469077  4.924840       1.649972  4.448337       1.883937  6.493799       3.418529  37.77147 8.540192 45.69509 12.25616 -7.923618      14.93815 
1 1 1 -3  3  18 o 482.7050 13.53563  711.0042       38.08117  698.4832       60.78501  719.0935       48.85773  478.2435 21.25206 487.1665 16.76909 -8.923035      27.07125 
1 1 1 -3  3  19 o 526.1520 14.07181  859.3221       41.38726  884.1457       50.73595  809.9505       71.55209  539.9030 15.71281 512.4009 23.34888 27.50201       28.14361 
1 1 1 -3  3  20 o 144.5618 6.825079  62.88484       5.884091  62.65343       8.019114  63.15475       8.660582  144.3085 9.291550 144.8151 9.999696 -0.5066528     13.65016 
1 1 1 -3  3  21 o 370.7718 10.30730  420.4832       21.51833  424.1719       26.40521  413.1903       37.12856  374.3668 11.79359 367.1767 16.90778 7.190094       20.61460 
1 1 1 -3  3  22 o 241.2043 8.797635  175.4327       12.69104  175.4327       12.69104  0.000000       0.000000  241.2043 8.797635 ?        ?        ?              ?        
1 1 1 -3  3  23 o 304.4553 8.789908  280.3520       15.18889  274.9923       18.66260  290.8672       26.14039  301.1155 10.36318 307.7952 14.20051 -6.679688      17.57982 
1 1 1 -3  3  24 o 145.6938 6.187383  63.32824       5.107586  61.46980       6.247060  67.07541       8.870585  142.7760 7.316011 148.6116 9.980521 -5.835663      12.37477 
1 1 1 -3  3  25 o 194.2398 8.348398  116.1934       9.637959  109.9983       14.19981  121.4853       13.12393  189.1034 12.55559 199.3763 11.00637 -10.27286      16.69680 
1 1 1 -3  3  26 o 160.0326 10.51846  78.35353       10.06715  0.000000       0.000000  78.35353       10.06715  ?        ?        160.0326 10.51846 ?              ?        
1 1 1 -3  3  27 o 56.13449 8.645410  11.30472       2.562828  12.83037       2.971001  6.868371       5.066261  65.05359 7.636339 47.21539 15.51318 17.83820       17.29082 
1 1 1 -3  3  28 o 174.8248 6.558585  90.99139       6.567020  85.24541       8.080414  102.1700       11.27055  167.3905 8.071542 182.2590 10.33975 -14.86853      13.11717 
1 1 1 -3  3  29 o 71.29733 6.826763  15.46055       2.735288  15.15184       3.327696  16.10359       4.802784  70.53168 7.888838 72.06298 11.14383 -1.531296      13.65353 
1 1 1 -3  3  30 o 174.5282 7.083230  96.15619       6.948869  100.3994       8.608294  88.21966       11.77300  181.2600 7.940886 167.7965 11.73162 13.46347       14.16646 
1 1 1 -3  3  31 o 179.7176 7.021562  99.83466       7.222136  97.82519       8.965696  103.5482       12.18812  178.1904 8.413050 181.2448 11.24411 -3.054413      14.04312 
1 1 1 -3  3  32 o 137.9549 9.446508  54.40910       6.740077  47.21519       7.613055  80.49134       14.49603  122.0448 10.43022 153.8649 15.75299 -31.82015      18.89302 
1 1 1 -3  3  33 o 52.82170 13.53492  9.805490       4.295184  0.000000       0.000000  9.805490       4.295184  ?        ?        52.82170 13.53492 ?              ?        
1 1 1 -3  3  34 o 49.81481 10.04266  10.05485       3.713386  2.093919       6.340850  14.21031       4.581151  36.12848 15.71545 63.50115 12.50777 -27.37267      20.08531 
1 1 1 -3  4  1  o 230.0100 8.292665  158.9617       11.39044  170.2370       16.21178  147.9692       16.00719  238.0973 11.38492 221.9227 12.06055 16.17464       16.58533 
1 1 1 -3  4  2  o 436.1584 13.40656  576.3124       34.89647  621.2657       49.47398  531.8030       49.22906  453.2938 18.24949 419.0230 19.64434 34.27078       26.81313 
1 1 1 -3  4  3  o 510.5006 15.39620  792.5427       46.97343  828.7222       66.58987  756.7077       66.27222  522.2739 21.31884 498.7273 22.21888 23.54657       30.79239 
1 1 1 -3  4  4  o 381.8494 16.96419  440.6598       38.74106  440.6598       38.74106  0.000000       0.000000  381.8494 16.96419 ?        ?        ?              ?        
1 1 1 -3  4  5  f 121.0723 7.014266  43.91825       5.078943  43.91825       5.078943  0.000000       0.000000  121.0723 7.014266 ?        ?        ?              ?        
1 1 1 -3  4  6  o 349.9561 9.805602  375.6093       19.23981  388.8296       23.66988  349.8652       33.03041  359.7010 11.00292 340.2111 16.23376 19.48993       19.61120 
1 1 1 -3  4  7  o 120.9762 5.363062  44.06049       3.854572  45.80266       5.223907  41.97831       5.710973  123.6320 7.065095 118.3203 8.070574 5.311714       10.72612 
1 1 1 -3  4  8  o 163.7170 8.465994  80.38953       8.289304  80.38953       8.289304  0.000000       0.000000  163.7170 8.465994 ?        ?        ?              ?        
1 1 1 -3  4  9  o 509.0123 15.39595  782.0079       46.86850  782.0079       46.86850  0.000000       0.000000  509.0123 15.39595 ?        ?        ?              ?        
1 1 1 -3  4  10 o 480.1028 14.65123  700.9430       41.99849  661.6984       59.79700  739.1494       59.00067  466.5663 21.42988 493.6394 19.98485 -27.07315      29.30246 
1 1 1 -3  4  11 o 397.7554 12.31342  477.8810       29.27446  460.5116       41.48074  495.1165       41.32039  390.4745 17.76264 405.0363 17.05785 -14.56186      24.62685 
1 1 1 -3  4  12 o 94.80981 6.080115  26.93556       3.446670  26.89520       4.928590  26.97418       4.821818  94.73803 8.698653 94.88159 8.497332 -0.1435623     12.16023 
1 1 1 -3  4  13 o 213.5539 7.884021  136.7969       10.06865  136.7800       14.32343  136.8133       14.15649  213.5370 11.21573 213.5708 11.08326 -0.3384399E-01 15.76804 
1 1 1 -3  4  14 o 172.2863 7.145830  89.03078       7.359442  86.85926       10.47842  91.14474       10.33863  170.2037 10.29391 174.3688 9.913976 -4.165085      14.29166 
1 1 1 -3  4  15 o 404.4596 17.80072  493.5568       43.05851  493.5568       43.05851  0.000000       0.000000  404.4596 17.80072 ?        ?        ?              ?        
1 1 1 -3  4  16 o 316.9495 10.53478  303.6837       19.84684  293.0404       29.44990  312.5396       26.86341  311.6944 15.79823 322.2046 13.94066 -10.51016      21.06955 
1 1 1 -3  4  17 o 168.3088 6.939297  84.68570       6.966056  76.71882       9.527060  93.83841       10.21150  159.8294 9.966804 176.7881 9.658064 -16.95871      13.87859 
1 1 1 -3  4  18 o 423.5482 13.09988  546.2919       33.15789  518.8301       46.61007  574.4291       47.17981  412.6208 18.88784 434.4756 18.15701 -21.85483      26.19977 
1 1 1 -3  4  19 o 474.1009 14.38690  681.1671       40.79287  681.1671       40.79287  0.000000       0.000000  474.1009 14.38690 ?        ?        ?              ?        
1 1 1 -3  4  20 o 168.7358 7.266578  85.49457       7.333032  85.49457       7.333032  0.000000       0.000000  168.7358 7.266578 ?        ?        ?              ?        
1 1 1 -3  4  21 o 252.8975 7.612218  187.3585       10.93522  175.1541       13.31632  212.6312       19.16255  241.0199 9.238154 264.7751 12.10124 -23.75528      15.22444 
1 1 1 -3  4  22 o 132.8422 5.479425  52.15628       4.276085  48.22339       5.472508  58.32193       6.852031  126.5941 7.228140 139.0903 8.237134 -12.49619      10.95885 
1 1 1 -3  4  23 o 78.74222 6.643111  19.10517       2.826951  19.57414       3.369734  17.99087       5.194228  80.62316 6.988589 76.86127 11.29970 3.761887       13.28622 
1 1 1 -3  4  24 o 173.8589 6.593566  91.47322       6.480520  90.98984       7.953636  92.42796       11.17793  173.5837 7.661443 174.1341 10.73326 -0.5503998     13.18713 
1 1 1 -3  4  25 o 78.57507 7.313805  18.63584       2.930964  18.44597       3.355275  19.24734       6.021453  78.15215 7.178618 78.99799 12.74498 -0.8458328     14.62761 
1 1 1 -3  4  26 o 181.0266 6.835685  101.1627       6.947906  103.5175       8.537452  96.54460       11.95598  184.8445 7.722813 177.2088 11.28116 7.635712       13.67137 
1 1 1 -3  4  27 o 69.49876 7.282919  14.87755       2.681821  14.67011       3.189070  15.37851       4.955997  69.53320 7.668766 69.46432 12.38360 0.6887054E-01  14.56584 
1 1 1 -3  4  28 o 158.0770 7.939624  76.05634       7.436831  91.76904       11.32246  64.13435       9.862565  172.3118 10.98701 143.8422 11.46456 28.46960       15.87925 
1 1 1 -3  4  29 o 106.7051 8.293485  35.80841       5.192711  33.77990       8.017158  37.27440       6.815515  103.6012 12.93925 109.8090 10.37802 -6.207741      16.58697 
1 1 1 -3  4  30 o 158.4562 11.26220  78.62637       10.67281  0.000000       0.000000  78.62637       10.67281  ?        ?        158.4562 11.26220 ?              ?        
1 1 1 -3  4  31 o 228.9873 12.84772  168.8442       17.59478  0.000000       0.000000  168.8442       17.59478  ?        ?        228.9873 12.84772 ?              ?        
1 1 1 -3  4  32 o 117.8101 27.66231  61.81675       19.15727  0.000000       0.000000  61.81675       19.15727  ?        ?        117.8101 27.66231 ?              ?        
1 1 1 -3  4  33 o 69.87314 11.27068  18.48376       4.382657  16.38268       8.065529  19.36405       5.220644  63.24615 19.43983 76.50012 11.41079 -13.25397      22.54136 
1 1 1 -3  4  34 o 42.20243 11.14957  6.231726       3.653321  7.967817       6.148759  5.284435       4.541954  45.33055 16.90721 39.07431 14.53954 6.256241       22.29914 
1 1 1 -3  5  1  o 118.2111 8.564851  41.90959       6.055144  0.000000       0.000000  41.90959       6.055144  ?        ?        118.2111 8.564851 ?              ?        
1 1 1 -3  5  2  o 143.6486 6.537144  62.02567       5.606071  59.39456       8.055834  64.49638       7.806411  140.6715 9.575422 146.6257 8.902151 -5.954178      13.07429 
1 1 1 -3  5  3  o 194.3244 7.479689  113.5944       8.680758  109.1803       12.43896  117.7851       12.12014  190.6107 10.91165 198.0381 10.23323 -7.427322      14.95938 
1 1 1 -3  5  4  o 279.1247 9.239875  233.8113       15.42449  233.8113       15.42449  0.000000       0.000000  279.1247 9.239875 ?        ?        ?              ?        
1 1 1 -3  5  5  o 192.1714 6.139010  110.3234       6.614761  109.4696       8.043478  112.1073       11.62637  191.1323 7.036610 193.2104 10.06161 -2.078094      12.27802 
1 1 1 -3  5  6  o 131.3916 6.070148  51.73813       4.767444  53.12914       6.879881  50.45317       6.612438  133.0863 8.643730 129.6969 8.524828 3.389404       12.14030 
1 1 1 -3  5  7  o 85.76775 8.169405  22.05588       4.190451  22.05588       4.190451  0.000000       0.000000  85.76775 8.169405 ?        ?        ?              ?        
1 1 1 -3  5  8  o 376.2039 16.50388  427.5804       37.13262  427.5804       37.13262  0.000000       0.000000  376.2039 16.50388 ?        ?        ?              ?        
1 1 1 -3  5  9  o 309.5108 14.18534  288.4193       26.25802  288.4193       26.25802  0.000000       0.000000  309.5108 14.18534 ?        ?        ?              ?        
1 1 1 -3  5  10 o 126.6154 5.393039  47.95535       3.875402  47.80879       4.775478  48.23803       6.632294  126.3672 6.318822 126.8635 8.741393 -0.4963150     10.78608 
1 1 1 -3  5  11 o 203.8874 6.752652  125.1825       7.634991  126.1606       9.229682  123.0624       13.58839  205.2480 7.519023 202.5267 11.21863 2.721390       13.50530 
1 1 1 -3  5  12 o 674.1301 20.06184  1388.383       80.67986  1277.757       114.1552  1498.789       114.0420  646.7119 29.51471 701.5483 27.18072 -54.83643      40.12368 
1 1 1 -3  5  13 o 446.3936 13.60031  601.4432       36.30849  605.3691       51.45361  597.5495       51.24295  447.8495 19.21045 444.9377 19.25700 2.911865       27.20061 
1 1 1 -3  5  14 o 375.6204 16.60527  425.1698       37.30280  0.000000       0.000000  425.1698       37.30280  ?        ?        375.6204 16.60527 ?              ?        
1 1 1 -3  5  15 o 282.6099 13.38999  240.2900       22.63154  0.000000       0.000000  240.2900       22.63154  ?        ?        282.6099 13.38999 ?              ?        
1 1 1 -3  5  16 o 227.8827 11.97434  156.2253       16.31958  156.2253       16.31958  0.000000       0.000000  227.8827 11.97434 ?        ?        ?              ?        
1 1 1 -3  5  17 o 574.7326 24.74687  1018.762       85.06139  1018.762       85.06139  0.000000       0.000000  574.7326 24.74687 ?        ?        ?              ?        
1 1 1 -3  5  18 o 521.3336 15.99461  838.3885       49.86795  847.5011       70.80138  829.4174       70.24973  524.1691 22.58521 518.4980 22.65433 5.671021       31.98922 
1 1 1 -3  5  19 o 203.1151 8.141090  125.2107       9.837317  113.2114       14.13087  136.4945       13.70312  193.5011 12.21066 212.7292 10.77076 -19.22809      16.28218 
1 1 1 -3  5  20 o 296.0673 10.10670  266.7554       17.88685  277.7930       25.72614  256.4266       24.88641  302.0091 14.24322 290.1254 14.34268 11.88376       20.21341 
1 1 1 -3  5  21 o 175.3415 6.268109  87.49242       6.243638  77.23683       7.548774  109.7020       11.10877  160.1584 7.880984 190.5246 9.749197 -30.36621      12.53622 
1 1 1 -3  5  22 o 146.3279 6.053353  60.67951       4.998614  53.55710       5.999838  76.84032       9.037698  133.3201 7.524848 159.3358 9.484144 -26.01575      12.10671 
1 1 1 -3  5  23 o 202.0712 6.223948  123.7014       7.307420  124.0335       9.303242  123.1665       11.80712  202.7195 7.673482 201.4229 9.801419 1.296616       12.44790 
1 1 1 -3  5  24 o 149.5201 6.267137  66.62498       5.267624  64.43404       6.387397  71.28319       9.313593  146.0816 7.311089 152.9585 10.18116 -6.876923      12.53427 
1 1 1 -3  5  25 o 102.3335 6.588671  32.17990       3.719664  32.68309       4.491323  31.08108       6.636935  103.9819 7.222213 100.6851 11.02189 3.296768       13.17734 
1 1 1 -3  5  26 o 213.1228 8.848412  140.8806       11.26293  140.0694       16.32571  141.6173       15.55835  212.3263 12.85648 213.9194 12.16094 -1.593109      17.69682 
1 1 1 -3  5  27 o 125.7821 11.05073  48.83766       8.312969  0.000000       0.000000  48.83766       8.312969  ?        ?        125.7821 11.05073 ?              ?        
1 1 1 -3  5  28 o 121.8175 10.55183  45.82376       7.687475  0.000000       0.000000  45.82376       7.687475  ?        ?        121.8175 10.55183 ?              ?        
1 1 1 -3  5  29 o 60.51718 17.91059  12.45526       6.938859  12.45526       6.938859  0.000000       0.000000  60.51718 17.91059 ?        ?        ?              ?        
1 1 1 -3  5  30 o 214.7878 13.97752  149.0155       17.95503  149.0155       17.95503  0.000000       0.000000  214.7878 13.97752 ?        ?        ?              ?        
1 1 1 -3  5  31 o 90.59950 9.065552  26.56683       4.812469  27.05157       7.609422  26.24370       6.212739  90.56880 14.04840 90.63021 11.46209 -0.6140900E-01 18.13110 
1 1 1 -3  5  32 o 75.75462 10.52848  19.85987       4.521090  20.68047       7.444683  19.38040       5.690632  74.97942 16.99444 76.52982 12.43322 -1.550392      21.05697 
1 1 1 -3  5  33 o 82.26092 9.859819  22.04479       4.850749  0.000000       0.000000  22.04479       4.850749  ?        ?        82.26092 9.859819 ?              ?        
1 1 1 -3  5  34 o 96.97670 15.88420  36.42141       9.212536  36.42141       9.212536  0.000000       0.000000  96.97670 15.88420 ?        ?        ?              ?        
1 1 1 -3  6  1  o 464.5229 20.15589  656.1727       55.99578  656.1727       55.99578  0.000000       0.000000  464.5229 20.15589 ?        ?        ?              ?        
1 1 1 -3  6  2  o 155.4720 9.736730  72.56567       9.053399  72.56567       9.053399  0.000000       0.000000  155.4720 9.736730 ?        ?        ?              ?        
1 1 1 -3  6  3  o 102.0227 8.171556  31.21026       4.985950  31.21026       4.985950  0.000000       0.000000  102.0227 8.171556 ?        ?        ?              ?        
1 1 1 -3  6  4  o 123.3850 6.022041  45.64523       4.440997  47.91179       6.334537  43.45438       6.227857  126.4022 8.379418 120.3678 8.651316 6.034447       12.04408 
1 1 1 -3  6  5  o 271.9127 9.049874  222.4854       14.71384  228.6837       20.88819  216.3808       20.72973  275.6888 12.66879 268.1365 12.92681 7.552277       18.09975 
1 1 1 -3  6  6  o 427.1650 11.59379  562.1002       27.70374  584.5489       34.06142  518.2245       47.61895  440.8020 12.92031 413.5281 19.25434 27.27390       23.18758 
1 1 1 -3  6  7  o 88.43958 6.075851  23.41797       3.213661  23.41797       3.213661  0.000000       0.000000  88.43958 6.075851 ?        ?        ?              ?        
1 1 1 -3  6  8  o 459.7614 14.02974  635.8862       38.57700  635.8862       38.57700  0.000000       0.000000  459.7614 14.02974 ?        ?        ?              ?        
1 1 1 -3  6  9  o 316.0515 10.34265  299.5876       19.54952  299.5876       19.54952  0.000000       0.000000  316.0515 10.34265 ?        ?        ?              ?        
1 1 1 -3  6  10 o 677.8152 19.98790  1387.729       81.02608  1387.729       81.02608  0.000000       0.000000  677.8152 19.98790 ?        ?        ?              ?        
1 1 1 -3  6  11 o 431.1371 13.30490  561.1916       34.26943  533.1273       48.57505  589.0015       48.35430  420.2937 19.32476 441.9805 18.29303 -21.68677      26.60979 
1 1 1 -3  6  12 o 197.3478 7.583776  116.8601       8.945139  112.1006       12.65401  121.6140       12.64667  193.3174 10.94488 201.3781 10.50068 -8.060699      15.16755 
1 1 1 -3  6  13 o 155.1840 6.884160  72.11298       6.389167  72.11298       6.389167  0.000000       0.000000  155.1840 6.884160 ?        ?        ?              ?        
1 1 1 -3  6  14 o 221.0599 7.457647  146.4161       9.859573  146.4161       9.859573  0.000000       0.000000  221.0599 7.457647 ?        ?        ?              ?        
1 1 1 -3  6  15 o 687.7534 20.63689  1466.251       84.86990  1498.200       120.1969  1434.486       119.8521  695.4623 28.89838 680.0445 29.46877 15.41785       41.27378 
1 1 1 -3  6  16 o 31.63752 8.701494  1.793324       2.387690  0.9582981      3.404053  2.602043       3.350003  29.68477 12.11955 33.59027 12.48921 -3.905502      17.40299 
1 1 1 -3  6  17 o 684.1140 29.65366  1475.274       121.3258  1475.274       121.3258  0.000000       0.000000  684.1140 29.65366 ?        ?        ?              ?        
1 1 1 -3  6  18 o 402.2087 12.71028  495.3023       30.53122  529.5123       43.49945  462.0863       42.86292  416.1536 17.47768 388.2637 18.45902 27.88986       25.42056 
1 1 1 -3  6  19 o 50.96896 9.486188  8.267690       3.036925  5.233635       4.441185  10.93241       4.162106  42.91787 14.53401 59.02005 12.19482 -16.10218      18.97238 
1 1 1 -3  6  20 o 194.5011 7.951437  114.4212       9.238992  121.5415       13.41967  108.0052       12.73872  200.2502 11.20528 188.7520 11.28464 11.49818       15.90287 
1 1 1 -3  6  21 o 218.9512 8.580640  146.2516       11.21168  143.6642       16.31497  148.5668       15.43317  216.9626 12.57347 220.9397 11.67979 -3.977112      17.16128 
1 1 1 -3  6  22 o 76.81824 9.188182  18.36214       4.108267  18.31234       6.112154  18.40318       5.548582  76.03092 13.95611 77.60557 11.95481 -1.574646      18.37636 
1 1 1 -3  6  23 o 183.3616 8.216509  103.3881       8.964796  96.26656       13.03556  109.7788       12.34859  177.0840 12.30847 189.6392 10.88787 -12.55515      16.43302 
1 1 1 -3  6  24 o 221.6844 8.893250  152.0427       11.75129  144.1656       17.02014  159.2183       16.24464  215.8447 13.18486 227.5241 11.93813 -11.67938      17.78650 
1 1 1 -3  6  25 o 81.53968 11.45401  20.47378       5.585638  0.000000       0.000000  20.47378       5.585638  ?        ?        81.53968 11.45401 ?              ?        
1 1 1 -3  6  26 o 182.2777 8.323829  102.6220       9.044217  105.7077       13.42000  100.0544       12.24193  184.5755 12.15716 179.9799 11.37312 4.595581       16.64766 
1 1 1 -3  6  27 o 119.2322 11.86485  44.19955       8.460623  44.19955       8.460623  0.000000       0.000000  119.2322 11.86485 ?        ?        ?              ?        
1 1 1 -3  6  28 o 190.6912 8.743549  114.6679       9.869611  108.4663       14.78824  119.6487       13.25308  185.2876 13.34516 196.0948 11.30068 -10.80714      17.48710 
1 1 1 -3  6  29 o 76.04112 7.702154  14.01515       2.923482  26.62686       6.878213  11.23444       3.229736  91.68957 12.54323 60.39267 8.942039 31.29690       15.40431 
1 1 1 -3  6  30 o 110.4629 8.879776  40.16253       5.675094  33.42325       8.662642  45.22969       7.511484  100.9764 14.34445 119.9494 10.47084 -18.97296      17.75955 
1 1 1 -3  6  31 o 45.41666 10.29705  4.741679       3.197862  12.99405       5.974624  1.428290       3.785798  60.17424 16.22946 30.65907 12.67761 29.51517       20.59410 
1 1 1 -3  6  32 o 48.47566 10.76405  8.552183       3.934160  2.736214       6.028520  12.86637       5.192172  37.35323 15.75916 59.59810 14.66657 -22.24487      21.52810 
1 1 1 -3  6  33 o 63.21349 10.86217  15.06940       3.985467  16.64916       6.431529  14.08462       5.077950  64.76836 16.54412 61.65863 14.07974 3.109730       21.72434 
1 1 1 -3  7  1  o 288.0477 9.598739  249.6053       16.52970  259.3473       23.60876  240.2374       23.15100  293.5762 13.44640 282.5193 13.70173 11.05685       19.19748 
1 1 1 -3  7  2  o 757.8792 22.26757  1746.696       100.9297  1746.696       100.9297  0.000000       0.000000  757.8792 22.26757 ?        ?        ?              ?        
1 1 1 -3  7  3  o 468.7280 12.29298  667.8179       32.41757  676.2856       39.76945  651.0505       55.96305  474.0028 14.02886 463.4532 20.19060 10.54965       24.58595 
1 1 1 -3  7  4  o 59.50141 6.345314  10.60070       2.258014  10.60070       2.258014  0.000000       0.000000  59.50141 6.345314 ?        ?        ?              ?        
1 1 1 -3  7  5  o 336.8504 9.428247  345.8982       17.85560  355.7524       21.97880  326.7698       30.62190  344.3277 10.67298 329.3730 15.54525 14.95471       18.85649 
1 1 1 -3  7  6  o 51.95316 10.42706  8.384959       3.127196  8.384959       3.127196  0.000000       0.000000  51.95316 10.42706 ?        ?        ?              ?        
1 1 1 -3  7  7  o 206.3808 10.88234  127.7611       13.43191  127.7611       13.43191  0.000000       0.000000  206.3808 10.88234 ?        ?        ?              ?        
1 1 1 -3  7  8  o 162.0836 9.788399  78.74728       9.488486  78.74728       9.488486  0.000000       0.000000  162.0836 9.788399 ?        ?        ?              ?        
1 1 1 -3  7  9  o 452.9489 19.52062  619.3087       52.87971  619.3087       52.87971  0.000000       0.000000  452.9489 19.52062 ?        ?        ?              ?        
1 1 1 -3  7  10 o 395.7629 12.22174  470.1655       28.92773  470.1655       28.92773  0.000000       0.000000  395.7629 12.22174 ?        ?        ?              ?        
1 1 1 -3  7  11 o 183.7410 7.432744  101.1116       8.167734  101.1116       8.167734  0.000000       0.000000  183.7410 7.432744 ?        ?        ?              ?        
1 1 1 -3  7  12 o 240.2366 7.222738  169.2867       9.894749  160.9345       12.13467  185.8586       17.09286  231.6999 8.757010 248.7732 11.48854 -17.07330      14.44548 
1 1 1 -3  7  13 o 357.3908 9.639882  376.6251       19.63206  359.2983       24.07509  411.0140       33.91704  345.7257 11.64367 369.0559 15.36666 -23.33026      19.27976 
1 1 1 -3  7  14 o 281.0400 8.078303  233.3764       12.91927  224.3837       15.84135  251.2363       22.32466  273.3363 9.690553 288.7437 12.92784 -15.40738      16.15661 
1 1 1 -3  7  15 o 116.0023 5.306624  40.16268       3.580219  39.52059       4.542883  41.21518       5.816246  114.8245 6.615317 117.1802 8.299315 -2.355675      10.61325 
1 1 1 -3  7  16 o 124.1544 5.796627  42.80189       4.085264  36.00805       4.920537  57.87506       7.329209  109.5361 7.511196 138.7727 8.830938 -29.23661      11.59325 
1 1 1 -3  7  17 o 58.45467 8.716840  10.50950       3.048783  15.62716       4.477422  6.085392       4.162990  71.99689 10.39844 44.91246 13.99306 27.08443       17.43368 
1 1 1 -3  7  18 f 464.4476 20.74375  670.1836       57.61960  670.1836       57.61960  0.000000       0.000000  464.4476 20.74375 ?        ?        ?              ?        
1 1 1 -3  7  19 o 65.66428 8.829289  13.86867       3.321213  9.997429       4.928055  17.09015       4.495500  56.13807 14.55630 75.19050 9.996979 -19.05243      17.65858 
1 1 1 -3  7  20 o 191.8209 7.993045  111.8370       9.160152  112.3192       13.27156  111.3982       12.65897  192.1470 11.54893 191.4947 11.05338 0.6523132      15.98609 
1 1 1 -3  7  21 o 393.6487 12.84353  486.9300       30.10824  542.9745       42.98900  432.9713       42.18145  416.8261 17.24472 370.4713 19.03797 46.35480       25.68705 
1 1 1 -3  7  22 o 298.9872 14.49462  277.0419       25.91824  0.000000       0.000000  277.0419       25.91824  ?        ?        298.9872 14.49462 ?              ?        
1 1 1 -3  7  23 o 154.0278 11.11381  72.66776       10.23784  0.000000       0.000000  72.66776       10.23784  ?        ?        154.0278 11.11381 ?              ?        
1 1 1 -3  7  24 o 197.7564 12.45110  120.9736       14.72599  120.9736       14.72599  0.000000       0.000000  197.7564 12.45110 ?        ?        ?              ?        
1 1 1 -3  7  25 o 77.40186 9.874958  20.71467       4.235130  11.85218       6.410513  27.57874       5.641645  59.92938 17.06455 94.87432 9.942847 -34.94494      19.74992 
1 1 1 -3  7  26 o 117.0793 8.048970  41.69702       5.584999  49.69159       8.564021  35.78084       7.367170  126.6991 11.30207 107.4596 11.46329 19.23946       16.09794 
1 1 1 -3  7  27 o 230.6161 9.218877  166.6375       12.68701  178.0266       18.71200  156.9473       17.26010  237.7729 13.15865 223.4592 12.91513 14.31367       18.43775 
1 1 1 -3  7  28 o 93.88072 8.829201  27.52742       4.881177  29.48811       7.697137  26.20854       6.312908  96.28695 13.36643 91.47450 11.53940 4.812447       17.65840 
1 1 1 -3  7  29 o 47.09920 11.04031  6.575192       3.668974  10.43906       5.817735  4.023620       4.727666  55.18199 16.41561 39.01640 14.76757 16.16558       22.08061 
1 1 1 -3  7  30 o 44.75702 11.23932  6.486534       3.778610  5.163538       6.086693  7.316118       4.819839  42.96150 16.63058 46.55254 15.12326 -3.591045      22.47864 
1 1 1 -3  7  31 o 166.4933 9.158216  94.00751       8.940116  85.59003       13.56934  100.4640       11.88407  157.7130 14.38616 175.2737 11.33711 -17.56065      18.31643 
1 1 1 -3  7  32 o 39.64380 9.963388  5.125191       3.467020  -1.411751      5.889715  8.591475       4.288832  30.94790 14.16279 48.33969 14.01755 -17.39180      19.92678 
1 1 1 -3  8  1  o 794.3387 23.35625  1913.796       110.9571  1913.796       110.9571  0.000000       0.000000  794.3387 23.35625 ?        ?        ?              ?        
1 1 1 -3  8  2  o 321.4235 9.403858  321.7746       16.74749  343.9628       20.59218  278.4245       28.78304  338.6992 10.16581 304.1479 15.82361 34.55133       18.80772 
1 1 1 -3  8  3  o 590.9780 15.17614  1056.543       50.60569  1056.350       62.05911  1056.927       87.42654  592.0402 17.52702 589.9160 24.78032 2.124207       30.35227 
1 1 1 -3  8  4  o 230.1874 8.205300  158.7926       11.28902  166.0822       16.27625  152.0350       15.67110  235.2746 11.56733 225.1003 11.64065 10.17430       16.41060 
1 1 1 -3  8  5  o 525.2192 15.64145  834.8561       49.11088  868.0309       69.84859  802.4218       69.06458  535.6268 21.80465 514.8117 22.43162 20.81512       31.28291 
1 1 1 -3  8  6  o 593.7109 25.02599  1070.485       88.86127  1070.485       88.86127  0.000000       0.000000  593.7109 25.02599 ?        ?        ?              ?        
1 1 1 -3  8  7  o 589.9397 17.55058  1048.866       61.92207  1048.866       61.92207  0.000000       0.000000  589.9397 17.55058 ?        ?        ?              ?        
1 1 1 -3  8  8  o 303.1128 10.12005  275.4943       18.34566  275.4943       18.34566  0.000000       0.000000  303.1128 10.12005 ?        ?        ?              ?        
1 1 1 -3  8  9  o 369.2206 16.43492  410.8675       36.29106  410.8675       36.29106  0.000000       0.000000  369.2206 16.43492 ?        ?        ?              ?        
1 1 1 -3  8  10 o 112.2818 9.564471  37.81407       6.422683  37.81407       6.422683  0.000000       0.000000  112.2818 9.564471 ?        ?        ?              ?        
1 1 1 -3  8  11 o 356.3041 11.35704  381.5074       24.20095  381.5074       24.20095  0.000000       0.000000  356.3041 11.35704 ?        ?        ?              ?        
1 1 1 -3  8  12 o 312.2920 10.26583  293.0076       19.17348  293.0076       19.17348  0.000000       0.000000  312.2920 10.26583 ?        ?        ?              ?        
1 1 1 -3  8  13 o 388.7019 10.44159  452.3049       23.02374  442.6481       28.24654  471.4216       39.74263  383.2404 12.32388 394.1634 16.85909 -10.92297      20.88317 
1 1 1 -3  8  14 o 347.0160 9.559172  362.2986       18.77853  358.6829       23.04913  369.4364       32.38469  345.0494 11.16933 348.9827 15.51635 -3.933289      19.11834 
1 1 1 -3  8  15 o 46.15130 9.086453  6.821660       2.652222  4.586583       4.221174  8.279571       3.409201  40.90548 14.16032 51.39713 11.39034 -10.49165      18.17291 
1 1 1 -3  8  16 o 146.3537 6.063856  62.20120       5.059711  57.52650       6.176079  71.74220       8.823337  138.3872 7.462266 154.3203 9.560124 -15.93312      12.12771 
1 1 1 -3  8  17 o 164.5300 7.218178  82.13432       7.009179  79.29653       10.71684  84.25563       9.265702  161.8916 11.06868 167.1684 9.267825 -5.276825      14.43636 
1 1 1 -3  8  18 o 151.4624 5.698254  63.11018       4.762795  54.77237       5.591856  85.14222       9.089860  134.9696 6.927453 167.9552 9.049352 -32.98557      11.39651 
1 1 1 -3  8  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  8  20 o 96.40654 10.15017  28.23495       5.852294  0.000000       0.000000  28.23495       5.852294  ?        ?        96.40654 10.15017 ?              ?        
1 1 1 -3  8  21 o 204.0236 12.04374  127.6344       14.69563  127.6344       14.69563  0.000000       0.000000  204.0236 12.04374 ?        ?        ?              ?        
1 1 1 -3  8  22 o 218.4562 12.49557  147.1105       16.32551  147.1105       16.32551  0.000000       0.000000  218.4562 12.49557 ?        ?        ?              ?        
1 1 1 -3  8  23 o 113.5795 7.735794  39.58255       5.186538  39.71507       8.002802  39.48660       6.810381  113.5063 11.78897 113.6526 10.01949 -0.1463699     15.47159 
1 1 1 -3  8  24 o 90.76498 8.676214  25.25644       4.679575  29.47895       7.034878  21.90514       6.267272  97.54634 12.05867 83.98361 12.47779 13.56273       17.35243 
1 1 1 -3  8  25 o 44.30610 10.21373  5.363091       3.649855  -1.079271      5.584444  10.16710       4.822355  32.88858 14.51324 55.72362 14.37521 -22.83504      20.42745 
1 1 1 -3  8  26 o 124.5631 8.072307  47.53164       5.969972  54.77777       9.114576  42.08721       7.900590  132.7308 11.48202 116.3953 11.34953 16.33553       16.14461 
1 1 1 -3  8  27 o 161.3555 8.282175  81.00372       7.955988  87.39385       11.96747  75.94283       10.65030  166.8407 11.99373 155.8703 11.42489 10.97038       16.56435 
1 1 1 -3  8  28 o 218.8281 9.309483  153.8191       12.12743  150.4281       17.88233  156.7070       16.50224  215.7956 13.85591 221.8606 12.43702 -6.064957      18.61897 
1 1 1 -3  8  29 o 110.8930 8.967079  40.88987       5.740584  34.03822       8.800811  45.96385       7.573541  101.2392 14.53543 120.5468 10.50502 -19.30768      17.93416 
1 1 1 -3  8  30 o 122.2526 8.563089  48.20354       6.194467  56.09124       9.655284  42.68586       8.075481  130.3316 12.38708 114.1736 11.82650 16.15796       17.12618 
1 1 1 -3  8  31 o 42.27783 14.82171  6.295275       4.631706  0.000000       0.000000  6.295275       4.631706  ?        ?        42.27783 14.82171 ?              ?        
1 1 1 -3  8  32 o 46.64442 14.78442  8.401301       4.627351  0.000000       0.000000  8.401301       4.627351  ?        ?        46.64442 14.78442 ?              ?        
1 1 1 -3  9  1  o 488.2046 20.81236  720.7029       60.76723  0.000000       0.000000  720.7029       60.76723  ?        ?        488.2046 20.81236 ?              ?        
1 1 1 -3  9  2  o 243.8061 8.629215  178.4375       12.57593  178.4915       18.07710  178.3868       17.50671  243.8268 12.39656 243.7854 12.00745 0.4141235E-01  17.25843 
1 1 1 -3  9  3  o 461.7491 12.23607  647.0826       31.80479  656.1179       39.04721  629.2712       54.82324  467.2059 13.97447 456.2923 20.08978 10.91354       24.47213 
1 1 1 -3  9  4  o 606.6966 15.65934  1127.724       53.51510  1153.579       65.92713  1077.778       91.63052  618.4202 17.82519 594.9730 25.75115 23.44714       31.31867 
1 1 1 -3  9  5  o 151.8005 5.952169  71.35638       5.106356  77.11567       6.417698  61.41906       8.430037  160.4849 6.686501 143.1161 9.849059 17.36879       11.90434 
1 1 1 -3  9  6  o 422.6408 12.89864  536.8866       32.60330  536.8866       32.60330  0.000000       0.000000  422.6408 12.89864 ?        ?        ?              ?        
1 1 1 -3  9  7  o 376.2014 11.85138  425.2177       26.66464  425.2177       26.66464  0.000000       0.000000  376.2014 11.85138 ?        ?        ?              ?        
1 1 1 -3  9  8  o 265.5540 9.141006  211.5343       14.51755  211.5343       14.51755  0.000000       0.000000  265.5540 9.141006 ?        ?        ?              ?        
1 1 1 -3  9  9  o 483.1328 14.72449  704.3410       42.54546  704.3410       42.54546  0.000000       0.000000  483.1328 14.72449 ?        ?        ?              ?        
1 1 1 -3  9  10 o 255.4077 8.994958  195.8122       13.73977  195.8122       13.73977  0.000000       0.000000  255.4077 8.994958 ?        ?        ?              ?        
1 1 1 -3  9  11 o 103.2821 6.653676  31.97347       4.109917  31.97347       4.109917  0.000000       0.000000  103.2821 6.653676 ?        ?        ?              ?        
1 1 1 -3  9  12 o 82.39001 10.60617  20.43597       5.226121  20.43597       5.226121  0.000000       0.000000  82.39001 10.60617 ?        ?        ?              ?        
1 1 1 -3  9  13 o 241.7148 8.684069  175.6122       12.55373  175.6122       12.55373  0.000000       0.000000  241.7148 8.684069 ?        ?        ?              ?        
1 1 1 -3  9  14 o 61.49197 7.319419  11.67272       2.294175  11.74492       2.672235  11.47031       4.474033  62.54623 7.143766 60.43772 12.77741 2.108509       14.63884 
1 1 1 -3  9  15 o 183.5078 7.409266  101.3798       8.098152  105.1356       12.09801  98.33085       10.90042  186.5126 10.84574 180.5030 10.09747 6.009628       14.81853 
1 1 1 -3  9  16 o 156.1605 10.19193  73.50188       8.316315  76.67860       16.52204  72.42393       9.624422  157.5810 17.53128 154.7401 10.39982 2.840958       20.38386 
1 1 1 -3  9  17 o 175.7370 10.36967  93.58015       10.89869  0.000000       0.000000  93.58015       10.89869  ?        ?        175.7370 10.36967 ?              ?        
1 1 1 -3  9  18 o 124.0102 6.628692  46.27467       4.916221  46.27467       4.916221  0.000000       0.000000  124.0102 6.628692 ?        ?        ?              ?        
1 1 1 -3  9  19 o 157.7131 6.910830  74.95253       6.518449  74.95253       6.518449  0.000000       0.000000  157.7131 6.910830 ?        ?        ?              ?        
1 1 1 -3  9  20 o 140.5941 8.420604  59.86777       7.080382  59.86777       7.080382  0.000000       0.000000  140.5941 8.420604 ?        ?        ?              ?        
1 1 1 -3  9  21 o 37.02677 9.631559  3.239682       2.818449  4.865652       4.284834  1.999670       3.741887  41.22169 14.26688 32.83184 12.94311 8.389851       19.26312 
1 1 1 -3  9  22 f 214.1349 8.572186  141.4994       10.96475  145.1579       15.97675  138.2421       15.07547  216.6283 12.33181 211.6415 11.91033 4.986771       17.14437 
1 1 1 -3  9  23 o 238.3093 9.267105  177.7932       13.07696  148.8254       18.34874  207.6942       18.64197  217.7368 14.09055 258.8818 12.04048 -41.14503      18.53421 
1 1 1 -3  9  24 o 123.8230 7.855255  46.38716       5.747745  54.39274       9.016679  40.90736       7.459895  132.5297 11.37594 115.1164 10.83551 17.41327       15.71051 
1 1 1 -3  9  25 f 101.7622 8.109653  30.73683       4.822071  40.71881       7.847070  24.68047       6.112303  114.4346 11.46578 89.08979 11.47178 25.34483       16.21931 
1 1 1 -3  9  26 o 124.8290 8.930768  50.86393       6.403931  38.90727       9.612491  60.40567       8.587066  110.0682 14.60252 139.5899 10.28595 -29.52175      17.86154 
1 1 1 -3  9  27 o 195.9850 9.065647  123.5690       10.52389  113.3667       15.52173  132.2492       14.31720  187.3986 13.84929 204.5714 11.70218 -17.17281      18.13129 
1 1 1 -3  9  28 o 43.22940 11.12713  4.513970       3.810872  9.645336       6.208764  1.412267       4.827127  52.71334 17.16647 33.74547 14.16209 18.96787       22.25427 
1 1 1 -3  9  29 o 31.03576 13.20072  0.9613190      4.286931  0.000000       0.000000  0.9613190      4.286931  ?        ?        31.03576 13.20072 ?              ?        
1 1 1 -3  9  30 o 34.83964 15.14768  1.393571       5.885444  1.393571       5.885444  0.000000       0.000000  34.83964 15.14768 ?        ?        ?              ?        
1 1 1 -3  9  31 o 88.09540 16.86643  30.67740       8.562691  30.67740       8.562691  0.000000       0.000000  88.09540 16.86643 ?        ?        ?              ?        
1 1 1 -3  10 1  o 195.5316 8.399353  118.4786       9.216928  169.3613       13.26087  70.92505       12.81973  237.6048 9.331912 153.4584 13.96825 84.14644       16.79871 
1 1 1 -3  10 2  o 535.5368 14.19384  886.1685       42.49067  917.2229       52.15293  824.8572       73.28031  551.2531 15.81908 519.8205 23.57152 31.43262       28.38767 
1 1 1 -3  10 3  o 116.7473 6.015483  43.13206       3.922609  48.84910       4.961123  33.59722       6.406946  127.7073 6.495578 105.7873 10.12678 21.92005       12.03097 
1 1 1 -3  10 4  o 260.8210 7.937017  208.7862       11.64983  218.1495       14.42082  191.1955       19.76590  269.6595 8.941858 251.9826 13.11595 17.67686       15.87403 
1 1 1 -3  10 5  o 369.3953 11.65991  410.4197       25.75924  410.4197       25.75924  0.000000       0.000000  369.3953 11.65991 ?        ?        ?              ?        
1 1 1 -3  10 6  o 29.88988 10.16317  2.473216       2.171718  2.473216       2.171718  0.000000       0.000000  29.88988 10.16317 ?        ?        ?              ?        
1 1 1 -3  10 7  f 100.3549 6.222806  30.17350       3.734832  30.17350       3.734832  0.000000       0.000000  100.3549 6.222806 ?        ?        ?              ?        
1 1 1 -3  10 8  o 167.3432 10.46853  84.23671       10.47708  84.23671       10.47708  0.000000       0.000000  167.3432 10.46853 ?        ?        ?              ?        
1 1 1 -3  10 9  o 285.1645 9.701476  244.5208       16.54549  244.5208       16.54549  0.000000       0.000000  285.1645 9.701476 ?        ?        ?              ?        
1 1 1 -3  10 10 o 390.7904 12.24305  461.1300       28.61409  461.1300       28.61409  0.000000       0.000000  390.7904 12.24305 ?        ?        ?              ?        
1 1 1 -3  10 11 o 165.9327 7.401873  82.65987       7.345477  82.65987       7.345477  0.000000       0.000000  165.9327 7.401873 ?        ?        ?              ?        
1 1 1 -3  10 12 o 184.2462 7.718837  102.0029       8.505441  102.0029       8.505441  0.000000       0.000000  184.2462 7.718837 ?        ?        ?              ?        
1 1 1 -3  10 13 o 301.4837 14.32485  276.9506       25.82857  276.9506       25.82857  0.000000       0.000000  301.4837 14.32485 ?        ?        ?              ?        
1 1 1 -3  10 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  10 15 o 94.84091 10.87600  27.28296       6.168947  27.28296       6.168947  0.000000       0.000000  94.84091 10.87600 ?        ?        ?              ?        
1 1 1 -3  10 16 o 343.4109 11.36445  358.9320       23.34043  358.9320       23.34043  0.000000       0.000000  343.4109 11.36445 ?        ?        ?              ?        
1 1 1 -3  10 17 o 33.15292 8.107251  3.020915       1.886921  3.022402       2.319657  3.018004       3.244154  32.10234 10.49465 34.20349 12.36012 -2.101147      16.21450 
1 1 1 -3  10 18 o 98.58066 5.680050  28.84575       3.264782  27.11302       4.125213  31.75030       5.340975  94.78866 7.276855 102.3727 8.723490 -7.583992      11.36010 
1 1 1 -3  10 19 o 189.4858 8.137649  110.5345       9.118008  90.85672       12.75790  131.0803       13.03623  171.7895 12.41756 207.1822 10.52091 -35.39275      16.27530 
1 1 1 -3  10 20 o 156.4809 7.632040  75.33454       7.109244  70.76102       10.34970  79.42029       9.782254  151.7460 11.40418 161.2158 10.14577 -9.469727      15.26408 
1 1 1 -3  10 21 o 207.9019 11.62212  133.3522       14.45074  133.3522       14.45074  0.000000       0.000000  207.9019 11.62212 ?        ?        ?              ?        
1 1 1 -3  10 22 o 76.79103 8.244100  17.89295       3.732276  20.38943       5.912862  16.23949       4.812056  81.03168 12.20103 72.55038 11.09033 8.481300       16.48820 
1 1 1 -3  10 23 o 61.45982 9.276311  12.43468       3.350451  9.393441       5.024417  14.86987       4.496003  53.53966 15.05966 69.37999 10.83543 -15.84033      18.55262 
1 1 1 -3  10 24 o 148.4146 7.919725  67.88010       6.981763  73.05938       10.64074  63.96473       9.251736  153.1340 11.61860 143.6952 10.76551 9.438873       15.83945 
1 1 1 -3  10 25 o 77.48792 10.14668  20.71784       4.279936  16.00662       7.176684  23.31824       5.331844  68.28454 17.49467 86.69130 10.28385 -18.40676      20.29337 
1 1 1 -3  10 26 o 51.35845 15.65368  8.875067       5.243227  0.000000       0.000000  8.875067       5.243227  ?        ?        51.35845 15.65368 ?              ?        
1 1 1 -3  10 27 o 98.24409 11.90513  31.00109       6.994986  0.000000       0.000000  31.00109       6.994986  ?        ?        98.24409 11.90513 ?              ?        
1 1 1 -3  10 28 o 82.63010 18.13008  25.45082       8.713374  25.45082       8.713374  0.000000       0.000000  82.63010 18.13008 ?        ?        ?              ?        
1 1 1 -3  10 29 o 95.56973 9.027792  30.23123       4.884241  34.18824       8.541915  28.30901       5.953522  98.34317 14.52328 92.79630 10.72746 5.546867       18.05558 
1 1 1 -3  10 30 o 82.55968 10.00394  25.09090       4.651821  23.94378       7.413118  25.83600       5.974545  78.17783 16.37952 86.94154 11.49030 -8.763710      20.00789 
1 1 1 -3  11 1  o 462.4569 14.29105  646.7285       39.52590  646.7285       39.52590  0.000000       0.000000  462.4569 14.29105 ?        ?        ?              ?        
1 1 1 -3  11 2  o 179.4328 7.545071  96.58334       8.096766  96.58334       8.096766  0.000000       0.000000  179.4328 7.545071 ?        ?        ?              ?        
1 1 1 -3  11 3  o 201.0230 7.740551  121.4939       9.288364  132.4137       13.39345  111.3759       12.89234  209.7461 10.67707 192.2998 11.21003 17.44630       15.48110 
1 1 1 -3  11 4  o 342.8593 15.53681  356.5570       31.85842  356.5570       31.85842  0.000000       0.000000  342.8593 15.53681 ?        ?        ?              ?        
1 1 1 -3  11 5  o 90.99426 7.083121  24.83667       3.854650  24.83667       3.854650  0.000000       0.000000  90.99426 7.083121 ?        ?        ?              ?        
1 1 1 -3  11 6  o 253.4957 8.983138  193.1765       13.61899  193.1765       13.61899  0.000000       0.000000  253.4957 8.983138 ?        ?        ?              ?        
1 1 1 -3  11 7  o 199.4659 7.987961  119.5062       9.529076  119.5062       9.529076  0.000000       0.000000  199.4659 7.987961 ?        ?        ?              ?        
1 1 1 -3  11 8  o 146.6067 7.167941  64.52147       6.284844  64.52147       6.284844  0.000000       0.000000  146.6067 7.167941 ?        ?        ?              ?        
1 1 1 -3  11 9  o 82.64267 7.198217  20.51055       3.557751  20.51055       3.557751  0.000000       0.000000  82.64267 7.198217 ?        ?        ?              ?        
1 1 1 -3  11 10 o 375.8699 17.14520  433.7339       38.54130  433.7339       38.54130  0.000000       0.000000  375.8699 17.14520 ?        ?        ?              ?        
1 1 1 -3  11 11 o 125.5982 9.689898  47.61916       7.278620  47.61916       7.278620  0.000000       0.000000  125.5982 9.689898 ?        ?        ?              ?        
1 1 1 -3  11 12 f 217.8710 8.147170  143.0065       10.61580  143.0065       10.61580  0.000000       0.000000  217.8710 8.147170 ?        ?        ?              ?        
1 1 1 -3  11 13 o 145.9210 6.788426  64.04318       5.924247  64.04318       5.924247  0.000000       0.000000  145.9210 6.788426 ?        ?        ?              ?        
1 1 1 -3  11 14 o 87.99100 6.642104  23.29598       3.495346  23.29598       3.495346  0.000000       0.000000  87.99100 6.642104 ?        ?        ?              ?        
1 1 1 -3  11 15 o 108.2195 6.503512  35.25148       4.209201  35.25148       4.209201  0.000000       0.000000  108.2195 6.503512 ?        ?        ?              ?        
1 1 1 -3  11 16 o 78.06458 10.32274  18.55552       4.819424  18.55552       4.819424  0.000000       0.000000  78.06458 10.32274 ?        ?        ?              ?        
1 1 1 -3  11 17 o 100.0108 8.003521  30.27004       4.787120  30.27004       4.787120  0.000000       0.000000  100.0108 8.003521 ?        ?        ?              ?        
1 1 1 -3  11 18 o 122.8834 8.599639  45.84533       6.320037  45.84533       6.320037  0.000000       0.000000  122.8834 8.599639 ?        ?        ?              ?        
1 1 1 -3  11 19 o 24.20831 11.28940  -3.566696      4.009479  -3.566696      4.009479  0.000000       0.000000  24.20831 11.28940 ?        ?        ?              ?        
1 1 1 -3  11 20 o 113.3706 8.206120  39.07697       5.563967  39.07697       5.563967  0.000000       0.000000  113.3706 8.206120 ?        ?        ?              ?        
1 1 1 -3  11 21 o 106.8557 5.952868  34.10344       3.471582  33.13234       4.112486  36.51126       6.475663  104.6535 6.570590 109.0578 9.928440 -4.404343      11.90574 
1 1 1 -3  11 22 o 90.44358 11.93832  25.47913       6.457545  25.47913       6.457545  0.000000       0.000000  90.44358 11.93832 ?        ?        ?              ?        
1 1 1 -3  11 23 o 100.7111 11.65294  41.14061       5.966305  13.93910       9.621453  58.13538       7.605046  63.88768 21.39343 137.5345 9.245789 -73.64679      23.30587 
1 1 1 -3  11 24 o 218.5044 12.23019  150.7715       15.98232  0.000000       0.000000  150.7715       15.98232  ?        ?        218.5044 12.23019 ?              ?        
1 1 1 -3  11 25 o 137.7909 13.65357  61.51373       11.25157  61.51373       11.25157  0.000000       0.000000  137.7909 13.65357 ?        ?        ?              ?        
1 1 1 -3  11 26 o 71.21329 11.54075  18.29381       4.751700  15.46550       8.034565  19.81515       5.892682  64.37869 19.32314 78.04790 12.62425 -13.66920      23.08149 
1 1 1 -3  11 27 o 45.83000 11.23588  3.941675       3.444830  14.73812       7.430519  0.9859102      3.887887  61.81729 18.58896 29.84272 12.62659 31.97458       22.47177 
1 1 1 -3  11 28 o 49.99015 19.03648  9.768259       7.886282  9.768259       7.886282  0.000000       0.000000  49.99015 19.03648 ?        ?        ?              ?        
1 1 1 -3  11 29 o 32.71960 15.14004  -1.452188      6.997552  -1.452188      6.997552  0.000000       0.000000  32.71960 15.14004 ?        ?        ?              ?        
1 1 1 -3  12 1  o 176.3195 6.270093  91.12706       6.383862  84.85956       7.930522  102.6641       10.75973  168.0436 7.891025 184.5953 9.746180 -16.55168      12.54019 
1 1 1 -3  12 2  o 111.3179 5.917877  37.96529       3.769377  39.89975       4.760329  34.71360       6.171820  115.2909 6.903918 107.3450 9.613584 7.945946       11.83575 
1 1 1 -3  12 3  o 180.4494 7.695692  97.84692       8.305185  97.84692       8.305185  0.000000       0.000000  180.4494 7.695692 ?        ?        ?              ?        
1 1 1 -3  12 4  o 111.1267 6.554566  37.06336       4.356208  37.06336       4.356208  0.000000       0.000000  111.1267 6.554566 ?        ?        ?              ?        
1 1 1 -3  12 5  f 193.3657 7.919503  112.4353       9.158484  112.4353       9.158484  0.000000       0.000000  193.3657 7.919503 ?        ?        ?              ?        
1 1 1 -3  12 6  o 200.4015 11.39663  121.5696       13.65915  121.5696       13.65915  0.000000       0.000000  200.4015 11.39663 ?        ?        ?              ?        
1 1 1 -3  12 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  12 8  o 179.2487 10.87658  97.31210       11.65989  97.31210       11.65989  0.000000       0.000000  179.2487 10.87658 ?        ?        ?              ?        
1 1 1 -3  12 9  o 179.9804 7.672946  97.53571       8.259119  97.53571       8.259119  0.000000       0.000000  179.9804 7.672946 ?        ?        ?              ?        
1 1 1 -3  12 10 f 123.8168 7.180846  46.14567       5.317427  46.14567       5.317427  0.000000       0.000000  123.8168 7.180846 ?        ?        ?              ?        
1 1 1 -3  12 11 o 47.72519 9.623527  7.139331       2.651989  7.139331       2.651989  0.000000       0.000000  47.72519 9.623527 ?        ?        ?              ?        
1 1 1 -3  12 12 o 83.03571 7.254501  20.78177       3.602622  20.78177       3.602622  0.000000       0.000000  83.03571 7.254501 ?        ?        ?              ?        
1 1 1 -3  12 13 o 116.1882 7.109316  40.70172       4.940104  40.70172       4.940104  0.000000       0.000000  116.1882 7.109316 ?        ?        ?              ?        
1 1 1 -3  12 14 o 86.34837 7.256215  22.50371       3.747232  22.50371       3.747232  0.000000       0.000000  86.34837 7.256215 ?        ?        ?              ?        
1 1 1 -3  12 15 o 39.33504 14.04471  4.197112       4.175415  4.197112       4.175415  0.000000       0.000000  39.33504 14.04471 ?        ?        ?              ?        
1 1 1 -3  12 16 o 47.85541 9.473503  7.209589       2.615412  7.209589       2.615412  0.000000       0.000000  47.85541 9.473503 ?        ?        ?              ?        
1 1 1 -3  12 17 o 219.7973 8.617704  146.8977       11.32818  146.8977       11.32818  0.000000       0.000000  219.7973 8.617704 ?        ?        ?              ?        
1 1 1 -3  12 18 o 109.6120 11.06922  37.01086       7.256400  37.01086       7.256400  0.000000       0.000000  109.6120 11.06922 ?        ?        ?              ?        
1 1 1 -3  12 19 o 129.1824 8.650128  50.89311       6.683011  50.89311       6.683011  0.000000       0.000000  129.1824 8.650128 ?        ?        ?              ?        
1 1 1 -3  12 20 o 38.69863 14.32999  3.900298       4.401407  3.900298       4.401407  0.000000       0.000000  38.69863 14.32999 ?        ?        ?              ?        
1 1 1 -3  12 21 o 100.0483 7.903820  30.51447       4.729258  30.51447       4.729258  0.000000       0.000000  100.0483 7.903820 ?        ?        ?              ?        
1 1 1 -3  12 22 o 77.43430 10.89418  18.67657       5.045151  18.67657       5.045151  0.000000       0.000000  77.43430 10.89418 ?        ?        ?              ?        
1 1 1 -3  12 23 o 70.36206 17.12505  17.13853       7.138281  17.13853       7.138281  0.000000       0.000000  70.36206 17.12505 ?        ?        ?              ?        
1 1 1 -3  12 24 o 38.96480 8.898577  4.890910       2.028152  4.890910       2.028152  0.000000       0.000000  38.96480 8.898577 ?        ?        ?              ?        
1 1 1 -3  12 25 o 55.28899 17.30655  11.07005       6.359623  11.07005       6.359623  0.000000       0.000000  55.28899 17.30655 ?        ?        ?              ?        
1 1 1 -3  12 26 o 40.63045 17.27070  3.369927       7.329353  3.369927       7.329353  0.000000       0.000000  40.63045 17.27070 ?        ?        ?              ?        
1 1 1 -3  12 27 o 44.98462 18.32428  6.989911       7.759441  6.989911       7.759441  0.000000       0.000000  44.98462 18.32428 ?        ?        ?              ?        
1 1 1 -3  12 28 o 71.77790 18.91679  22.53534       8.234994  22.53534       8.234994  0.000000       0.000000  71.77790 18.91679 ?        ?        ?              ?        
1 1 1 -3  13 1  o 190.7632 6.750634  110.9597       7.325803  113.2832       9.112251  106.7135       12.31858  193.9371 7.856306 187.5892 10.98010 6.347961       13.50127 
1 1 1 -3  13 2  o 211.4946 8.323883  134.8555       10.52862  134.8555       10.52862  0.000000       0.000000  211.4946 8.323883 ?        ?        ?              ?        
1 1 1 -3  13 3  o 110.5095 7.275225  36.75293       4.808307  36.75293       4.808307  0.000000       0.000000  110.5095 7.275225 ?        ?        ?              ?        
1 1 1 -3  13 4  o 57.32066 12.57179  10.39503       4.191175  10.39503       4.191175  0.000000       0.000000  57.32066 12.57179 ?        ?        ?              ?        
1 1 1 -3  13 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  13 6  f 111.5048 7.125498  37.43528       4.751768  37.43528       4.751768  0.000000       0.000000  111.5048 7.125498 ?        ?        ?              ?        
1 1 1 -3  13 7  o 104.0362 7.182099  32.60327       4.468710  32.60327       4.468710  0.000000       0.000000  104.0362 7.182099 ?        ?        ?              ?        
1 1 1 -3  13 8  f 108.6019 6.907793  35.52129       4.486659  35.52129       4.486659  0.000000       0.000000  108.6019 6.907793 ?        ?        ?              ?        
1 1 1 -3  13 9  o 159.7081 10.68769  77.65399       10.20839  77.65399       10.20839  0.000000       0.000000  159.7081 10.68769 ?        ?        ?              ?        
1 1 1 -3  13 10 o 71.49119 11.90515  15.64724       5.090185  15.64724       5.090185  0.000000       0.000000  71.49119 11.90515 ?        ?        ?              ?        
1 1 1 -3  13 11 o 57.21025 8.031016  9.900042       2.747835  9.900042       2.747835  0.000000       0.000000  57.21025 8.031016 ?        ?        ?              ?        
1 1 1 -3  13 12 o 73.36690 11.36702  16.49221       4.987619  16.49221       4.987619  0.000000       0.000000  73.36690 11.36702 ?        ?        ?              ?        
1 1 1 -3  13 13 o 32.29086 10.66963  3.056007       2.395293  3.056007       2.395293  0.000000       0.000000  32.29086 10.66963 ?        ?        ?              ?        
1 1 1 -3  13 14 o 70.17110 7.413961  14.90110       3.111393  14.90110       3.111393  0.000000       0.000000  70.17110 7.413961 ?        ?        ?              ?        
1 1 1 -3  13 15 o 135.0518 7.301946  55.22138       5.897735  55.22138       5.897735  0.000000       0.000000  135.0518 7.301946 ?        ?        ?              ?        
1 1 1 -3  13 16 o 81.77185 7.671206  20.29050       3.751576  20.29050       3.751576  0.000000       0.000000  81.77185 7.671206 ?        ?        ?              ?        
1 1 1 -3  13 17 o 88.05228 11.89201  24.06390       6.262418  24.06390       6.262418  0.000000       0.000000  88.05228 11.89201 ?        ?        ?              ?        
1 1 1 -3  13 18 o 92.73196 10.29707  26.49458       5.710702  26.49458       5.710702  0.000000       0.000000  92.73196 10.29707 ?        ?        ?              ?        
1 1 1 -3  13 19 f 113.6754 7.921136  39.39223       5.385180  39.39223       5.385180  0.000000       0.000000  113.6754 7.921136 ?        ?        ?              ?        
1 1 1 -3  13 20 o 158.0507 8.092545  76.38179       7.649410  76.38179       7.649410  0.000000       0.000000  158.0507 8.092545 ?        ?        ?              ?        
1 1 1 -3  13 21 o 71.46223 16.84381  17.53840       7.081151  17.53840       7.081151  0.000000       0.000000  71.46223 16.84381 ?        ?        ?              ?        
1 1 1 -3  13 22 o 122.8729 14.93947  49.80068       10.97836  49.80068       10.97836  0.000000       0.000000  122.8729 14.93947 ?        ?        ?              ?        
1 1 1 -3  13 23 o 32.19342 10.93967  3.144645       2.516232  3.144645       2.516232  0.000000       0.000000  32.19342 10.93967 ?        ?        ?              ?        
1 1 1 -3  13 24 o 18.45829 8.225557  -0.5696404     1.837806  -0.5696404     1.837806  0.000000       0.000000  18.45829 8.225557 ?        ?        ?              ?        
1 1 1 -3  13 25 o 48.57227 17.81044  8.869472       6.771511  8.869472       6.771511  0.000000       0.000000  48.57227 17.81044 ?        ?        ?              ?        
1 1 1 -3  13 26 o 63.49222 16.90108  16.21039       6.531220  16.21039       6.531220  0.000000       0.000000  63.49222 16.90108 ?        ?        ?              ?        
1 1 1 -3  14 1  o 259.9284 13.62064  208.0718       21.17374  208.0718       21.17374  0.000000       0.000000  259.9284 13.62064 ?        ?        ?              ?        
1 1 1 -3  14 2  o 192.3488 8.050478  111.8007       9.260988  111.8007       9.260988  0.000000       0.000000  192.3488 8.050478 ?        ?        ?              ?        
1 1 1 -3  14 3  o 26.83587 11.64049  -0.4195823     3.459420  -0.4195823     3.459420  0.000000       0.000000  26.83587 11.64049 ?        ?        ?              ?        
1 1 1 -3  14 4  o 168.7243 7.684505  85.97399       7.754251  85.97399       7.754251  0.000000       0.000000  168.7243 7.684505 ?        ?        ?              ?        
1 1 1 -3  14 5  o 65.43353 8.583791  12.96617       3.359122  12.96617       3.359122  0.000000       0.000000  65.43353 8.583791 ?        ?        ?              ?        
1 1 1 -3  14 6  o 137.3445 7.355837  56.95204       6.042124  56.95204       6.042124  0.000000       0.000000  137.3445 7.355837 ?        ?        ?              ?        
1 1 1 -3  14 7  o 100.0247 7.373393  30.21879       4.410838  30.21879       4.410838  0.000000       0.000000  100.0247 7.373393 ?        ?        ?              ?        
1 1 1 -3  14 8  o 73.78834 8.279571  16.49662       3.653775  16.49662       3.653775  0.000000       0.000000  73.78834 8.279571 ?        ?        ?              ?        
1 1 1 -3  14 9  o 89.38941 7.433414  24.16047       3.973934  24.16047       3.973934  0.000000       0.000000  89.38941 7.433414 ?        ?        ?              ?        
1 1 1 -3  14 10 f 49.74019 10.77102  7.858100       3.111348  7.858100       3.111348  0.000000       0.000000  49.74019 10.77102 ?        ?        ?              ?        
1 1 1 -3  14 11 o 85.25043 7.786578  22.02708       3.969991  22.02708       3.969991  0.000000       0.000000  85.25043 7.786578 ?        ?        ?              ?        
1 1 1 -3  14 12 o 134.1954 10.83954  55.34332       8.699512  55.34332       8.699512  0.000000       0.000000  134.1954 10.83954 ?        ?        ?              ?        
1 1 1 -3  14 13 o 168.7500 11.25480  87.84569       11.35868  87.84569       11.35868  0.000000       0.000000  168.7500 11.25480 ?        ?        ?              ?        
1 1 1 -3  14 14 o 115.5642 7.419400  40.51539       5.127887  40.51539       5.127887  0.000000       0.000000  115.5642 7.419400 ?        ?        ?              ?        
1 1 1 -3  14 15 o 79.99438 10.39368  19.71100       4.972505  19.71100       4.972505  0.000000       0.000000  79.99438 10.39368 ?        ?        ?              ?        
1 1 1 -3  14 16 o 94.37405 7.897161  27.12378       4.457280  27.12378       4.457280  0.000000       0.000000  94.37405 7.897161 ?        ?        ?              ?        
1 1 1 -3  14 17 o 64.08272 9.211937  12.61273       3.530516  12.61273       3.530516  0.000000       0.000000  64.08272 9.211937 ?        ?        ?              ?        
1 1 1 -3  14 18 o 31.22917 13.69542  -0.5866759     4.902446  -0.5866759     4.902446  0.000000       0.000000  31.22917 13.69542 ?        ?        ?              ?        
1 1 1 -3  14 19 o 106.5911 6.559162  34.55778       4.181341  34.55778       4.181341  0.000000       0.000000  106.5911 6.559162 ?        ?        ?              ?        
1 1 1 -3  14 20 o 45.63852 8.657994  6.636267       2.276712  6.636267       2.276712  0.000000       0.000000  45.63852 8.657994 ?        ?        ?              ?        
1 1 1 -3  14 21 o 120.9134 13.01836  47.76522       9.414057  47.76522       9.414057  0.000000       0.000000  120.9134 13.01836 ?        ?        ?              ?        
1 1 1 -3  14 22 o 62.62431 9.591857  12.44046       3.592460  12.44046       3.592460  0.000000       0.000000  62.62431 9.591857 ?        ?        ?              ?        
1 1 1 -3  14 23 o 31.19005 12.62626  2.077528       3.657465  2.077528       3.657465  0.000000       0.000000  31.19005 12.62626 ?        ?        ?              ?        
1 1 1 -3  14 24 o 29.64606 13.55802  -1.386014      5.385082  -1.386014      5.385082  0.000000       0.000000  29.64606 13.55802 ?        ?        ?              ?        
1 1 1 -3  14 25 f 58.11050 17.32279  14.29798       6.473520  14.29798       6.473520  0.000000       0.000000  58.11050 17.32279 ?        ?        ?              ?        
1 1 1 -3  15 1  o 113.4568 10.09794  39.30891       6.851874  39.30891       6.851874  0.000000       0.000000  113.4568 10.09794 ?        ?        ?              ?        
1 1 1 -3  15 2  o 195.3203 8.202419  115.6885       9.581546  115.6885       9.581546  0.000000       0.000000  195.3203 8.202419 ?        ?        ?              ?        
1 1 1 -3  15 3  o 128.2263 7.444685  49.74460       5.709126  49.74460       5.709126  0.000000       0.000000  128.2263 7.444685 ?        ?        ?              ?        
1 1 1 -3  15 4  o 80.51397 11.17368  19.90722       5.380388  19.90722       5.380388  0.000000       0.000000  80.51397 11.17368 ?        ?        ?              ?        
1 1 1 -3  15 5  o 61.87117 8.666659  11.63686       3.206907  11.63686       3.206907  0.000000       0.000000  61.87117 8.666659 ?        ?        ?              ?        
1 1 1 -3  15 6  o 29.70344 10.87694  2.217487       2.524298  2.217487       2.524298  0.000000       0.000000  29.70344 10.87694 ?        ?        ?              ?        
1 1 1 -3  15 7  o 61.70728 8.913938  11.59784       3.289670  11.59784       3.289670  0.000000       0.000000  61.70728 8.913938 ?        ?        ?              ?        
1 1 1 -3  15 8  o 61.43851 9.195123  11.51817       3.378660  11.51817       3.378660  0.000000       0.000000  61.43851 9.195123 ?        ?        ?              ?        
1 1 1 -3  15 9  o 187.8251 8.101398  107.2298       9.100387  107.2298       9.100387  0.000000       0.000000  187.8251 8.101398 ?        ?        ?              ?        
1 1 1 -3  15 10 o 65.43913 8.149535  13.02713       3.189456  13.02713       3.189456  0.000000       0.000000  65.43913 8.149535 ?        ?        ?              ?        
1 1 1 -3  15 11 o 143.0495 7.725504  62.18299       6.609364  62.18299       6.609364  0.000000       0.000000  143.0495 7.725504 ?        ?        ?              ?        
1 1 1 -3  15 12 f 129.0222 10.42459  51.31189       8.043956  51.31189       8.043956  0.000000       0.000000  129.0222 10.42459 ?        ?        ?              ?        
1 1 1 -3  15 13 o 101.4225 7.952115  31.33875       4.823513  31.33875       4.823513  0.000000       0.000000  101.4225 7.952115 ?        ?        ?              ?        
1 1 1 -3  15 14 o 84.35570 14.02784  22.60613       7.077037  22.60613       7.077037  0.000000       0.000000  84.35570 14.02784 ?        ?        ?              ?        
1 1 1 -3  15 15 o 111.3656 11.25383  38.69967       7.495451  38.69967       7.495451  0.000000       0.000000  111.3656 11.25383 ?        ?        ?              ?        
1 1 1 -3  15 16 o 66.66500 9.582630  13.75201       3.820577  13.75201       3.820577  0.000000       0.000000  66.66500 9.582630 ?        ?        ?              ?        
1 1 1 -3  15 17 o 74.63254 9.112932  17.24593       4.067548  17.24593       4.067548  0.000000       0.000000  74.63254 9.112932 ?        ?        ?              ?        
1 1 1 -3  15 18 o 196.8168 13.10834  125.5609       15.42966  125.5609       15.42966  0.000000       0.000000  196.8168 13.10834 ?        ?        ?              ?        
1 1 1 -3  15 19 o 66.20821 9.486824  13.78177       3.756462  13.78177       3.756462  0.000000       0.000000  66.20821 9.486824 ?        ?        ?              ?        
1 1 1 -3  15 20 o 164.8120 7.277715  84.14972       7.173483  84.14972       7.173483  0.000000       0.000000  164.8120 7.277715 ?        ?        ?              ?        
1 1 1 -3  15 21 o 121.5952 8.971011  47.13464       6.523855  47.13464       6.523855  0.000000       0.000000  121.5952 8.971011 ?        ?        ?              ?        
1 1 1 -3  15 22 o 43.05531 10.01691  6.291906       2.530776  6.291906       2.530776  0.000000       0.000000  43.05531 10.01691 ?        ?        ?              ?        
1 1 1 -3  15 23 o 43.02483 12.47402  6.748384       3.396597  6.748384       3.396597  0.000000       0.000000  43.02483 12.47402 ?        ?        ?              ?        
1 1 1 -3  16 1  o 73.87502 8.308046  16.61277       3.670649  16.61277       3.670649  0.000000       0.000000  73.87502 8.308046 ?        ?        ?              ?        
1 1 1 -3  16 2  o 120.7618 7.541464  44.25779       5.446675  44.25779       5.446675  0.000000       0.000000  120.7618 7.541464 ?        ?        ?              ?        
1 1 1 -3  16 3  o 107.5378 7.669706  35.11818       4.932714  35.11818       4.932714  0.000000       0.000000  107.5378 7.669706 ?        ?        ?              ?        
1 1 1 -3  16 4  o 82.06005 11.51707  20.85109       5.652233  20.85109       5.652233  0.000000       0.000000  82.06005 11.51707 ?        ?        ?              ?        
1 1 1 -3  16 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  16 6  f 120.6382 7.517929  44.20279       5.424123  44.20279       5.424123  0.000000       0.000000  120.6382 7.517929 ?        ?        ?              ?        
1 1 1 -3  16 7  o 45.87117 11.55929  6.776866       3.169905  6.776866       3.169905  0.000000       0.000000  45.87117 11.55929 ?        ?        ?              ?        
1 1 1 -3  16 8  o 102.6699 10.82160  32.60055       6.644787  32.60055       6.644787  0.000000       0.000000  102.6699 10.82160 ?        ?        ?              ?        
1 1 1 -3  16 9  o 182.7344 11.74672  104.0323       12.83758  104.0323       12.83758  0.000000       0.000000  182.7344 11.74672 ?        ?        ?              ?        
1 1 1 -3  16 10 o 112.4343 7.975524  38.56560       5.362959  38.56560       5.362959  0.000000       0.000000  112.4343 7.975524 ?        ?        ?              ?        
1 1 1 -3  16 11 o 139.3073 7.898074  59.24833       6.580236  59.24833       6.580236  0.000000       0.000000  139.3073 7.898074 ?        ?        ?              ?        
1 1 1 -3  16 12 o 29.62360 11.94710  1.433287       3.261293  1.433287       3.261293  0.000000       0.000000  29.62360 11.94710 ?        ?        ?              ?        
1 1 1 -3  16 13 o 239.8357 13.74340  184.7293       19.71308  184.7293       19.71308  0.000000       0.000000  239.8357 13.74340 ?        ?        ?              ?        
1 1 1 -3  16 14 o 110.1444 8.283234  37.35357       5.456431  37.35357       5.456431  0.000000       0.000000  110.1444 8.283234 ?        ?        ?              ?        
1 1 1 -3  16 15 o 38.58953 12.06661  4.789711       3.092493  4.789711       3.092493  0.000000       0.000000  38.58953 12.06661 ?        ?        ?              ?        
1 1 1 -3  16 16 o 69.70015 10.07776  15.33888       4.200915  15.33888       4.200915  0.000000       0.000000  69.70015 10.07776 ?        ?        ?              ?        
1 1 1 -3  16 17 o 53.25017 17.05245  10.26363       6.143882  10.26363       6.143882  0.000000       0.000000  53.25017 17.05245 ?        ?        ?              ?        
1 1 1 -3  16 18 f 96.45042 14.58183  32.24532       8.411285  32.24532       8.411285  0.000000       0.000000  96.45042 14.58183 ?        ?        ?              ?        
1 1 1 -3  16 19 o 78.18390 9.630662  19.77129       4.503184  19.77129       4.503184  0.000000       0.000000  78.18390 9.630662 ?        ?        ?              ?        
1 1 1 -3  16 20 o 123.5509 8.420773  48.96592       6.222203  48.96592       6.222203  0.000000       0.000000  123.5509 8.420773 ?        ?        ?              ?        
1 1 1 -3  16 21 o 41.81159 11.04971  6.188904       2.804752  6.188904       2.804752  0.000000       0.000000  41.81159 11.04971 ?        ?        ?              ?        
1 1 1 -3  17 1  o 132.4063 8.084488  53.52699       6.401880  53.52699       6.401880  0.000000       0.000000  132.4063 8.084488 ?        ?        ?              ?        
1 1 1 -3  17 2  o 196.8789 8.479352  118.6094       9.984082  118.6094       9.984082  0.000000       0.000000  196.8789 8.479352 ?        ?        ?              ?        
1 1 1 -3  17 3  o 122.6489 7.833279  45.88878       5.745842  45.88878       5.745842  0.000000       0.000000  122.6489 7.833279 ?        ?        ?              ?        
1 1 1 -3  17 4  o 168.0902 7.664680  86.15053       7.705180  86.15053       7.705180  0.000000       0.000000  168.0902 7.664680 ?        ?        ?              ?        
1 1 1 -3  17 5  o 78.19415 12.14632  19.21011       5.680221  19.21011       5.680221  0.000000       0.000000  78.19415 12.14632 ?        ?        ?              ?        
1 1 1 -3  17 6  o 118.7236 11.82159  44.23991       8.393815  44.23991       8.393815  0.000000       0.000000  118.7236 11.82159 ?        ?        ?              ?        
1 1 1 -3  17 7  f 80.09206 15.05298  21.30513       6.945669  21.30513       6.945669  0.000000       0.000000  80.09206 15.05298 ?        ?        ?              ?        
1 1 1 -3  17 8  o 58.39911 16.50213  11.63734       6.018659  11.63734       6.018659  0.000000       0.000000  58.39911 16.50213 ?        ?        ?              ?        
1 1 1 -3  17 9  o 21.59060 10.09671  -2.901409      3.243023  -2.901409      3.243023  0.000000       0.000000  21.59060 10.09671 ?        ?        ?              ?        
1 1 1 -3  17 10 o 40.81334 12.01580  5.418106       3.130193  5.418106       3.130193  0.000000       0.000000  40.81334 12.01580 ?        ?        ?              ?        
1 1 1 -3  17 11 o 68.19842 14.70272  15.81129       5.820239  15.81129       5.820239  0.000000       0.000000  68.19842 14.70272 ?        ?        ?              ?        
1 1 1 -3  17 12 o 99.92014 8.249809  30.92934       4.929958  30.92934       4.929958  0.000000       0.000000  99.92014 8.249809 ?        ?        ?              ?        
1 1 1 -3  17 13 o 65.58621 10.34052  13.67343       4.056030  13.67343       4.056030  0.000000       0.000000  65.58621 10.34052 ?        ?        ?              ?        
1 1 1 -3  17 14 o 31.37854 11.69374  2.690368       2.940180  2.690368       2.940180  0.000000       0.000000  31.37854 11.69374 ?        ?        ?              ?        
1 1 1 -3  17 15 o 149.3733 8.480769  70.37579       7.576255  70.37579       7.576255  0.000000       0.000000  149.3733 8.480769 ?        ?        ?              ?        
1 1 1 -3  17 16 o 79.55334 9.186661  20.31734       4.370815  20.31734       4.370815  0.000000       0.000000  79.55334 9.186661 ?        ?        ?              ?        
1 1 1 -3  17 17 o 95.18528 9.252925  29.39944       5.267385  29.39944       5.267385  0.000000       0.000000  95.18528 9.252925 ?        ?        ?              ?        
1 1 1 -3  17 18 o 21.66458 10.11025  -2.169539      3.224630  -2.169539      3.224630  0.000000       0.000000  21.66458 10.11025 ?        ?        ?              ?        
1 1 1 -3  18 1  o 67.31045 14.54903  15.32722       5.686055  15.32722       5.686055  0.000000       0.000000  67.31045 14.54903 ?        ?        ?              ?        
1 1 1 -3  18 2  o 35.55819 13.77941  3.034214       4.182008  3.034214       4.182008  0.000000       0.000000  35.55819 13.77941 ?        ?        ?              ?        
1 1 1 -3  18 3  o 123.9698 8.274890  47.45958       6.135141  47.45958       6.135141  0.000000       0.000000  123.9698 8.274890 ?        ?        ?              ?        
1 1 1 -3  18 4  o 149.6228 8.379065  69.25136       7.497900  69.25136       7.497900  0.000000       0.000000  149.6228 8.379065 ?        ?        ?              ?        
1 1 1 -3  18 5  o 135.5770 8.494508  56.98306       6.887640  56.98306       6.887640  0.000000       0.000000  135.5770 8.494508 ?        ?        ?              ?        
1 1 1 -3  18 6  o 64.91531 10.23863  13.30388       3.974985  13.30388       3.974985  0.000000       0.000000  64.91531 10.23863 ?        ?        ?              ?        
1 1 1 -3  18 7  o 75.94395 9.519869  18.12575       4.323848  18.12575       4.323848  0.000000       0.000000  75.94395 9.519869 ?        ?        ?              ?        
1 1 1 -3  18 8  o 71.50158 10.20698  16.24388       4.364750  16.24388       4.364750  0.000000       0.000000  71.50158 10.20698 ?        ?        ?              ?        
1 1 1 -3  18 9  o 27.59850 11.83152  0.4039921      3.493119  0.4039921      3.493119  0.000000       0.000000  27.59850 11.83152 ?        ?        ?              ?        
1 1 1 -3  18 10 o 51.72326 17.16863  9.830411       6.199409  9.830411       6.199409  0.000000       0.000000  51.72326 17.16863 ?        ?        ?              ?        
1 1 1 -3  18 11 o 35.36940 15.08075  1.881407       5.619825  1.881407       5.619825  0.000000       0.000000  35.36940 15.08075 ?        ?        ?              ?        
1 1 1 -3  18 12 o 35.11282 11.99874  4.026107       3.027176  4.026107       3.027176  0.000000       0.000000  35.11282 11.99874 ?        ?        ?              ?        
1 1 1 -3  18 13 o 34.73381 12.05061  3.966639       3.057886  3.966639       3.057886  0.000000       0.000000  34.73381 12.05061 ?        ?        ?              ?        
1 1 1 -3  18 14 o 57.71174 16.02081  13.13837       5.725505  13.13837       5.725505  0.000000       0.000000  57.71174 16.02081 ?        ?        ?              ?        
1 1 1 -3  18 15 o 31.08103 12.96664  2.066957       4.010969  2.066957       4.010969  0.000000       0.000000  31.08103 12.96664 ?        ?        ?              ?        
1 1 1 -3  19 1  o 70.17196 15.56315  17.90298       6.360336  17.90298       6.360336  0.000000       0.000000  70.17196 15.56315 ?        ?        ?              ?        
1 1 1 -3  19 2  o 50.99331 12.70334  9.051408       3.859825  9.051408       3.859825  0.000000       0.000000  50.99331 12.70334 ?        ?        ?              ?        
1 1 1 -3  19 3  o 42.29341 13.44461  6.206258       3.824513  6.206258       3.824513  0.000000       0.000000  42.29341 13.44461 ?        ?        ?              ?        
1 1 1 -3  19 4  o 47.34906 12.80543  7.869111       3.713540  7.869111       3.713540  0.000000       0.000000  47.34906 12.80543 ?        ?        ?              ?        
1 1 1 -3  19 5  o 35.86470 13.13751  4.016901       3.683025  4.016901       3.683025  0.000000       0.000000  35.86470 13.13751 ?        ?        ?              ?        
1 1 1 -3  19 6  o 30.76769 11.98273  2.450589       3.174716  2.450589       3.174716  0.000000       0.000000  30.76769 11.98273 ?        ?        ?              ?        
1 1 1 -3  19 7  o 60.22603 12.07367  12.61649       4.197387  12.61649       4.197387  0.000000       0.000000  60.22603 12.07367 ?        ?        ?              ?        
1 1 1 -3  19 8  o 63.66022 11.40512  13.94057       4.182763  13.94057       4.182763  0.000000       0.000000  63.66022 11.40512 ?        ?        ?              ?        
1 1 1 -3  19 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -3  19 10 f 31.89254 11.93695  3.133732       3.070273  3.133732       3.070273  0.000000       0.000000  31.89254 11.93695 ?        ?        ?              ?        
1 1 1 -2  0  1  o 82.34593 8.922624  20.99651       4.263478  20.99651       4.263478  0.000000       0.000000  82.34593 8.922624 82.34593 8.922624 -0.000000      0.000000 
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  o 167.8845 9.312550  85.14037       9.284526  0.000000       0.000000  85.14037       9.284526  167.8845 9.312550 167.8845 9.312550 -0.000000      0.000000 
1 1 1 -2  0  6  o 128.4554 8.441469  50.02327       6.420851  0.000000       0.000000  50.02327       6.420851  128.4554 8.441469 128.4554 8.441469 -0.000000      0.000000 
1 1 1 -2  0  7  o 664.8975 19.59461  1344.824       77.50391  1265.547       109.5148  1424.369       109.6996  644.8311 28.52457 684.9639 26.87273 -0.000000      0.000000 
1 1 1 -2  0  8  o 350.2735 11.05943  370.6461       23.06193  371.2923       32.49660  369.9904       32.73368  350.5993 15.56804 349.9478 15.71242 -0.000000      0.000000 
1 1 1 -2  0  9  o 377.0158 16.60592  429.8117       37.27754  429.8117       37.27754  0.000000       0.000000  377.0158 16.60592 377.0158 16.60592 -0.000000      0.000000 
1 1 1 -2  0  10 o 587.1536 24.74707  1049.550       86.54938  1049.550       86.54938  0.000000       0.000000  587.1536 24.74707 587.1536 24.74707 -0.000000      0.000000 
1 1 1 -2  0  11 o 343.7957 15.45351  357.3204       31.62800  357.3204       31.62800  0.000000       0.000000  343.7957 15.45351 343.7957 15.45351 -0.000000      0.000000 
1 1 1 -2  0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -2  0  13 o 184.3589 7.391763  102.6192       8.080918  96.39854       11.19136  109.3958       11.68062  178.4522 10.57104 190.2657 10.33468 -0.000000      0.000000 
1 1 1 -2  0  14 o 54.66339 10.53592  9.879994       3.075261  9.879994       3.075261  0.000000       0.000000  54.66339 10.53592 54.66339 10.53592 -0.000000      0.000000 
1 1 1 -2  0  15 o 582.9325 17.33497  1029.337       60.13173  973.3393       84.66148  1086.345       85.42184  566.6713 25.09290 599.1936 23.92386 -0.000000      0.000000 
1 1 1 -2  0  16 o 364.6523 16.67930  401.5209       36.20169  0.000000       0.000000  401.5209       36.20169  364.6523 16.67930 364.6523 16.67930 -0.000000      0.000000 
1 1 1 -2  0  17 o 600.7466 25.56920  1095.582       91.48748  0.000000       0.000000  1095.582       91.48748  600.7466 25.56920 600.7466 25.56920 -0.000000      0.000000 
1 1 1 -2  0  18 o 215.3572 12.18760  140.4039       15.58227  0.000000       0.000000  140.4039       15.58227  215.3572 12.18760 215.3572 12.18760 -0.000000      0.000000 
1 1 1 -2  0  19 o 69.91394 11.95497  15.88053       4.559896  15.88053       4.559896  0.000000       0.000000  69.91394 11.95497 69.91394 11.95497 -0.000000      0.000000 
1 1 1 -2  0  20 o 168.1006 7.747468  85.65830       7.685649  83.47933       10.38577  88.29607       11.42699  165.8069 10.57200 170.3944 11.32810 -0.000000      0.000000 
1 1 1 -2  0  21 o 303.2181 10.46801  279.4375       18.84431  285.6082       26.05911  272.6735       27.28273  306.9170 14.26709 299.5191 15.32211 -0.000000      0.000000 
1 1 1 -2  0  22 o 33.69843 10.49107  3.980660       2.448951  1.556142       3.072626  8.203109       4.054891  22.07324 13.17400 45.32362 16.33083 -0.000000      0.000000 
1 1 1 -2  0  23 o 274.3051 9.678759  228.2534       15.75729  211.6951       21.57889  247.1683       23.06345  263.5783 13.77495 285.0319 13.60016 -0.000000      0.000000 
1 1 1 -2  0  24 o 255.3150 12.91587  198.6822       19.60661  198.6822       19.60661  0.000000       0.000000  255.3150 12.91587 255.3150 12.91587 -0.000000      0.000000 
1 1 1 -2  0  25 o 147.1278 7.790477  65.61688       6.659488  62.05104       8.588957  70.99192       10.54507  142.3683 10.20802 151.8873 11.77125 -0.000000      0.000000 
1 1 1 -2  0  26 o 298.9388 14.42305  274.3744       25.64927  274.3744       25.64927  0.000000       0.000000  298.9388 14.42305 298.9388 14.42305 -0.000000      0.000000 
1 1 1 -2  0  27 o 175.1356 10.87150  93.95294       11.28648  93.95294       11.28648  0.000000       0.000000  175.1356 10.87150 175.1356 10.87150 -0.000000      0.000000 
1 1 1 -2  0  28 o 31.95011 16.02360  4.632919       3.754478  4.632919       3.754478  0.000000       0.000000  31.95011 16.02360 31.95011 16.02360 -0.000000      0.000000 
1 1 1 -2  0  29 o 50.90225 16.02002  9.953735       4.284068  9.953735       4.284068  0.000000       0.000000  50.90225 16.02002 50.90225 16.02002 -0.000000      0.000000 
1 1 1 -2  0  30 o 142.2379 13.05389  63.59291       10.88954  0.000000       0.000000  63.59291       10.88954  142.2379 13.05389 142.2379 13.05389 -0.000000      0.000000 
1 1 1 -2  0  31 o 384.3459 19.67853  477.5588       44.96296  0.000000       0.000000  477.5588       44.96296  384.3459 19.67853 384.3459 19.67853 -0.000000      0.000000 
1 1 1 -2  0  32 o 81.41373 11.31414  22.20231       4.609421  20.84952       5.590838  25.07348       8.144996  79.30932 12.78307 83.51814 18.67171 -0.000000      0.000000 
1 1 1 -2  0  33 o 55.94211 13.03262  13.43416       3.974302  15.00326       5.022081  10.80488       6.500933  64.65768 14.92240 47.22654 21.37099 -0.000000      0.000000 
1 1 1 -2  0  34 o 30.64289 11.37827  0.8418981      3.049297  -2.886580      3.609173  10.14150       5.699991  15.58143 10.84507 45.70436 20.00613 -0.000000      0.000000 
1 1 1 -2  0  35 o 130.1341 9.421329  58.12911       6.649533  61.42278       8.342339  52.39059       11.01153  138.3183 10.21265 121.9500 15.83501 -0.000000      0.000000 
1 1 1 -2  1  1  o 216.6263 14.84500  140.9391       19.23259  0.000000       0.000000  140.9391       19.23259  ?        ?        216.6263 14.84500 ?              ?        
1 1 1 -2  1  2  o 184.8095 11.80986  102.8822       12.40492  102.1335       21.08695  103.2784       15.34007  184.1323 19.14862 185.4867 13.82828 -1.354446      23.61972 
1 1 1 -2  1  3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -2  1  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -2  1  5  o 114.3031 7.908811  39.12689       5.406490  39.12689       5.406490  0.000000       0.000000  114.3031 7.908811 ?        ?        ?              ?        
1 1 1 -2  1  6  o 581.4070 14.58381  1008.199       48.09287  1066.507       83.32323  979.0704       58.89305  592.8696 23.49961 569.9444 17.27767 22.92517       29.16761 
1 1 1 -2  1  7  o 278.7671 6.470685  232.9651       10.78669  228.0413       15.17980  237.9873       15.33070  275.7879 9.203321 281.7464 9.098237 -5.958496      12.94137 
1 1 1 -2  1  8  o 296.3481 6.806036  263.4792       12.06227  260.7949       16.98898  266.2080       17.12914  294.8250 9.635110 297.8711 9.615256 -3.046051      13.61207 
1 1 1 -2  1  9  f 162.2712 6.703535  79.29728       6.450660  66.79602       9.038639  92.27414       9.208967  149.1500 10.13289 175.3923 8.779181 -26.24229      13.40707 
1 1 1 -2  1  10 o 291.5903 9.587794  256.1711       16.71757  262.4819       23.80630  250.0315       23.48146  295.1445 13.48686 288.0361 13.63113 7.108398       19.17559 
1 1 1 -2  1  11 o 331.4315 10.57610  331.6169       20.95194  318.6481       29.60710  344.6269       29.65400  324.8808 15.23791 337.9822 14.67044 -13.10144      21.15220 
1 1 1 -2  1  12 o 569.5786 14.51442  976.0412       46.86754  1015.244       80.93453  956.2628       57.48708  576.7390 23.46433 562.4183 17.09088 14.32074       29.02884 
1 1 1 -2  1  13 o 342.8729 9.584641  354.3125       18.40087  355.5652       22.41307  351.7223       32.22880  344.1650 10.88901 341.5807 15.77628 2.584320       19.16928 
1 1 1 -2  1  14 o 180.7866 7.419484  98.39562       7.985091  102.8097       10.93996  93.36268       11.68176  185.1731 9.878511 176.4001 11.07294 8.772980       14.83897 
1 1 1 -2  1  15 o 488.2203 10.45280  716.6659       30.51605  700.8915       43.08488  732.5451       43.22789  482.8043 14.92133 493.6363 14.64234 -10.83200      20.90560 
1 1 1 -2  1  16 o 460.7539 12.19486  645.9927       31.57666  658.6790       38.76319  620.9696       54.44094  468.1702 13.84425 453.3376 20.07972 14.83258       24.38972 
1 1 1 -2  1  17 o 244.0704 7.406356  177.5501       10.29092  174.9312       12.68959  182.5816       17.58880  241.5803 8.782936 246.5604 11.92797 -4.980133      14.81271 
1 1 1 -2  1  18 o 149.0814 7.214675  67.15276       6.388184  61.98820       9.364937  71.64723       8.736300  143.6438 10.90114 154.5190 9.453646 -10.87523      14.42935 
1 1 1 -2  1  19 o 177.1391 10.54536  94.34644       11.17177  0.000000       0.000000  94.34644       11.17177  ?        ?        177.1391 10.54536 ?              ?        
1 1 1 -2  1  20 o 146.4277 6.169720  64.25404       5.214523  65.02303       8.605229  63.80781       6.555137  147.0309 9.786051 145.8245 7.516314 1.206390       12.33944 
1 1 1 -2  1  21 f 355.5925 11.43099  381.8329       24.30988  381.8329       24.30988  0.000000       0.000000  355.5925 11.43099 ?        ?        ?              ?        
1 1 1 -2  1  22 o 178.1700 11.55073  96.11789       12.30808  96.11789       12.30808  0.000000       0.000000  178.1700 11.55073 ?        ?        ?              ?        
1 1 1 -2  1  23 o 207.9161 5.922078  130.4300       7.355718  137.3741       10.39718  123.4716       10.40794  213.5071 8.142484 202.3250 8.601394 11.18213       11.84416 
1 1 1 -2  1  24 o 98.90024 5.440434  29.56640       3.208124  32.01892       4.518956  27.07438       4.555206  103.0833 7.329989 94.71715 8.041427 8.366180       10.88087 
1 1 1 -2  1  25 o 173.5815 6.431847  89.58527       6.479807  98.53711       10.73108  84.44822       8.129135  180.0365 9.966364 167.1266 8.133031 12.90985       12.86369 
1 1 1 -2  1  26 o 105.0440 6.020253  32.63060       3.709144  37.66301       5.995760  29.51070       4.720911  111.3561 9.002929 98.73190 7.995065 12.62424       12.04051 
1 1 1 -2  1  27 o 284.7286 10.31938  253.0872       17.51949  243.6456       23.71214  264.4367       25.99792  279.2449 14.19839 290.2122 14.97878 -10.96729      20.63876 
1 1 1 -2  1  28 o 127.6054 7.043906  49.91357       5.375281  50.08367       7.567471  49.74036       7.636590  127.8448 9.897403 127.3659 10.02536 0.4789429      14.08781 
1 1 1 -2  1  29 o 210.6477 8.264799  139.0105       9.386457  140.7531       11.15363  134.7804       17.37711  214.6812 8.687119 206.6143 14.06277 8.066925       16.52960 
1 1 1 -2  1  30 o 164.0235 7.678350  83.97853       7.478406  93.34866       10.45056  74.14438       10.70619  173.8860 10.04914 154.1610 11.61220 19.72501       15.35670 
1 1 1 -2  1  31 o 163.4209 7.960987  81.81947       7.780739  81.81947       7.780739  0.000000       0.000000  163.4209 7.960987 ?        ?        ?              ?        
1 1 1 -2  1  32 o 259.1519 9.839640  220.3091       14.40065  218.0735       24.53996  221.4833       17.78486  254.2605 16.13796 264.0434 11.26234 -9.782944      19.67928 
1 1 1 -2  1  33 o 49.85093 10.68890  9.882570       3.718522  -0.1185383E-02 8.720910  12.07883       4.110959  39.66605 17.77950 60.03581 11.87014 -20.36976      21.37781 
1 1 1 -2  1  34 o 73.01974 11.48003  21.77045       4.154697  23.04840       4.641182  16.61524       9.321670  84.71324 9.160750 61.32624 21.05340 23.38700       22.96007 
1 1 1 -2  1  35 o 36.85892 9.016003  4.705822       2.458393  5.846993       3.475862  3.563560       3.477524  40.12789 12.82362 33.58995 12.67707 6.537945       18.03201 
1 1 1 -2  2  1  o 407.8423 12.65477  501.1513       30.83294  474.9324       43.65418  527.2509       43.55472  397.1145 18.38077 418.5702 17.39885 -21.45572      25.30954 
1 1 1 -2  2  2  o 280.9974 9.449891  237.3015       15.83881  258.6462       22.49877  216.3295       22.30144  293.5830 12.81391 268.4119 13.89264 25.17105       18.89978 
1 1 1 -2  2  3  o 229.0865 8.253273  157.4548       11.30390  155.2608       16.12292  159.5760       15.85276  227.5058 11.84963 230.6672 11.49140 -3.161423      16.50655 
1 1 1 -2  2  4  o 736.4905 30.52000  1657.956       134.4305  1657.956       134.4305  0.000000       0.000000  736.4905 30.52000 ?        ?        ?              ?        
1 1 1 -2  2  5  f 257.1767 12.13870  198.5417       18.67025  198.5417       18.67025  0.000000       0.000000  257.1767 12.13870 ?        ?        ?              ?        
1 1 1 -2  2  6  o 414.2710 12.64185  518.4117       31.28742  491.1738       44.27329  545.5853       44.22095  403.2880 18.35609 425.2540 17.38735 -21.96597      25.28371 
1 1 1 -2  2  7  o 157.4251 6.102258  74.44731       5.671733  73.33578       8.713801  75.26437       7.470951  156.3703 9.317665 158.4800 7.882341 -2.109665      12.20452 
1 1 1 -2  2  8  o 218.6528 8.871290  143.3976       11.60080  0.000000       0.000000  143.3976       11.60080  ?        ?        218.6528 8.871290 ?              ?        
1 1 1 -2  2  9  o 304.6925 10.11921  278.7923       18.43973  0.000000       0.000000  278.7923       18.43973  ?        ?        304.6925 10.11921 ?              ?        
1 1 1 -2  2  10 o 167.5275 6.792064  84.08752       6.805095  84.08752       6.805095  0.000000       0.000000  167.5275 6.792064 ?        ?        ?              ?        
1 1 1 -2  2  11 o 207.7467 7.104491  131.9200       8.080877  135.6214       9.724640  123.6618       14.52564  212.7159 7.644115 202.7774 11.97759 9.938477       14.20898 
1 1 1 -2  2  12 f 767.2757 22.95388  1827.531       105.2150  1731.751       148.7568  1923.413       148.8362  746.3997 33.32416 788.1517 31.57567 -41.75208      45.90776 
1 1 1 -2  2  13 o 398.3076 8.733106  476.6598       20.80083  481.5685       29.29252  471.6668       29.54272  400.3938 12.23272 396.2215 12.46712 4.172302       17.46621 
1 1 1 -2  2  14 o 802.0656 20.10605  1943.559       91.34258  1900.670       111.9157  2029.133       158.0848  791.5066 23.64233 812.6246 32.52773 -21.11804      40.21210 
1 1 1 -2  2  15 o 476.7133 10.22004  683.0729       29.13347  667.3189       41.06038  699.0444       41.34298  471.1579 14.57170 482.2686 14.33397 -11.11069      20.44009 
1 1 1 -2  2  16 o 667.4781 13.95305  1346.344       55.69227  1367.719       78.62126  1324.818       78.90101  672.8640 19.53738 662.0923 19.92589 10.77173       27.90610 
1 1 1 -2  2  17 o 198.7573 5.633810  118.7219       6.675856  127.7011       9.354641  109.4029       9.529972  206.4579 7.576162 191.0567 8.340325 15.40120       11.26762 
1 1 1 -2  2  18 o 373.7070 10.21815  422.7958       21.54673  425.9935       26.47216  416.5187       37.08877  376.3527 11.76110 371.0614 16.71284 5.291351       20.43631 
1 1 1 -2  2  19 o 220.5323 7.020188  143.1582       8.817796  136.7192       10.80872  155.9709       15.24703  213.4253 8.468023 227.6394 11.19932 -14.21410      14.04038 
1 1 1 -2  2  20 o 226.4784 7.280656  154.4044       9.347810  154.3600       11.51614  154.4902       16.00502  226.6754 8.494859 226.2814 11.82663 0.3940125      14.56131 
1 1 1 -2  2  21 o 64.14671 8.695093  14.09922       2.941701  9.394423       5.256883  16.24415       3.549482  54.77857 15.40268 73.51484 8.073161 -18.73627      17.39019 
1 1 1 -2  2  22 o 34.34722 11.57762  3.342008       2.818037  0.000000       0.000000  3.342008       2.818037  ?        ?        34.34722 11.57762 ?              ?        
1 1 1 -2  2  23 o 145.8316 7.181951  64.26424       6.251220  62.43128       8.527409  66.39357       9.190954  143.6290 9.927241 148.0343 10.38131 -4.405273      14.36390 
1 1 1 -2  2  24 o 148.2014 8.562573  70.68462       6.126973  73.52547       6.957278  60.86819       12.93278  156.1679 7.449057 140.2348 15.42019 15.93304       17.12515 
1 1 1 -2  2  25 o 274.6013 11.23071  240.6546       14.78228  244.7299       16.65657  225.5420       32.07562  283.7354 9.815803 265.4672 20.20309 18.26813       22.46141 
1 1 1 -2  2  26 o 320.2741 12.29186  315.9488       23.54430  0.000000       0.000000  315.9488       23.54430  ?        ?        320.2741 12.29186 ?              ?        
1 1 1 -2  2  27 o 301.4543 10.68647  284.8574       19.23192  305.4289       28.20343  266.9782       26.29305  311.5683 15.13570 291.3404 15.09016 20.22784       21.37293 
1 1 1 -2  2  28 o 112.9095 6.384517  39.15550       4.145310  39.81252       5.221009  38.03493       6.818387  114.5322 7.622202 111.2868 10.24452 3.245438       12.76903 
1 1 1 -2  2  29 o 109.4744 6.564123  36.99635       4.253053  34.39981       6.347178  39.11216       5.729576  105.7391 10.03688 113.2097 8.462381 -7.470558      13.12825 
1 1 1 -2  2  30 o 238.8391 6.887621  176.4113       9.765697  180.5708       13.14213  171.2825       14.59312  242.4781 9.062477 235.2001 10.37443 7.278000       13.77524 
1 1 1 -2  2  31 o 161.0658 7.674813  81.04011       7.383120  77.57192       10.12706  84.97486       10.78675  157.4626 10.75374 164.6689 10.95299 -7.206329      15.34963 
1 1 1 -2  2  32 o 38.56396 14.32396  4.205863       4.404375  4.205863       4.404375  0.000000       0.000000  38.56396 14.32396 ?        ?        ?              ?        
1 1 1 -2  2  33 o 83.27423 7.758295  22.11444       3.821398  18.11627       5.112722  27.17525       5.752161  74.57581 11.46325 91.97264 10.45746 -17.39683      15.51659 
1 1 1 -2  2  34 o 64.75998 8.353802  14.56691       3.036802  15.44180       3.875786  13.17571       4.887415  69.12952 9.374538 60.39043 13.82975 8.739098       16.70760 
1 1 1 -2  2  35 o 51.40931 8.205005  9.572357       2.625106  5.324208       3.732467  13.73063       3.692774  38.44402 13.31500 64.37459 9.591619 -25.93056      16.41001 
1 1 1 -2  3  1  o 488.3461 14.72015  720.5640       42.99179  721.2659       60.85853  719.8647       60.74080  488.5810 20.82757 488.1111 20.80729 0.4699097      29.44029 
1 1 1 -2  3  2  o 235.8201 8.276973  166.8622       11.67220  166.3254       16.61289  167.3856       16.40310  235.4392 11.79832 236.2010 11.61175 -0.7618103     16.55395 
1 1 1 -2  3  3  o 223.2204 7.940899  149.4992       10.57752  162.9751       15.12020  136.5836       14.80259  233.0971 10.84612 213.3437 11.60143 19.75343       15.88180 
1 1 1 -2  3  4  o 339.6528 9.610462  355.2351       18.20028  371.8841       22.34958  322.4573       31.35921  352.0973 10.61354 327.2082 16.02487 24.88907       19.22092 
1 1 1 -2  3  5  f 456.8352 13.73744  631.3854       37.52713  647.0896       53.42593  616.0914       52.72378  462.4721 19.31614 451.1984 19.53857 11.27374       27.47488 
1 1 1 -2  3  6  o 173.7148 6.858797  90.54252       7.123354  90.33353       10.20099  90.74140       9.951528  173.5114 9.830329 173.9182 9.567498 -0.4068298     13.71759 
1 1 1 -2  3  7  o 193.3045 10.28734  112.1957       11.89300  112.1957       11.89300  0.000000       0.000000  193.3045 10.28734 ?        ?        ?              ?        
1 1 1 -2  3  8  o 245.7422 11.99217  181.6564       17.62479  181.6564       17.62479  0.000000       0.000000  245.7422 11.99217 ?        ?        ?              ?        
1 1 1 -2  3  9  o 406.5283 12.54565  500.8091       30.49972  494.3151       43.17392  507.2785       43.09244  403.8572 17.87506 409.1993 17.60840 -5.342163      25.09130 
1 1 1 -2  3  10 o 331.3694 10.61331  331.5120       21.02153  319.5246       29.77986  343.4177       29.67826  325.3361 15.30538 337.4028 14.70766 -12.06671      21.22663 
1 1 1 -2  3  11 o 552.7684 14.09661  914.4987       44.21833  887.8770       54.18304  967.5844       76.51260  542.0881 16.71272 563.4487 22.70556 -21.36060      28.19322 
1 1 1 -2  3  12 o 346.4987 9.397683  357.2981       18.47630  349.3756       22.66307  373.0002       31.90550  341.1292 11.10845 351.8682 15.16140 -10.73895      18.79537 
1 1 1 -2  3  13 o 675.8724 20.05815  1396.888       81.06382  1367.961       114.6627  1425.793       114.6204  668.7160 28.67042 683.0289 28.05929 -14.31287      40.11629 
1 1 1 -2  3  14 o 631.5485 18.73450  1213.556       70.76067  1217.534       100.3036  1209.616       99.83939  632.5709 26.51314 630.5259 26.47602 2.044983       37.46901 
1 1 1 -2  3  15 o 591.3477 16.12591  1059.261       55.76612  1060.757       88.65784  1058.283       71.73395  590.8812 25.08827 591.8141 20.26717 -0.9328613     32.25181 
1 1 1 -2  3  16 o 141.8910 6.266199  60.93567       5.118484  58.08669       8.369091  62.63811       6.469497  139.1688 10.05519 144.6131 7.480256 -5.444321      12.53240 
1 1 1 -2  3  17 f 482.5193 11.13375  702.7718       31.82892  704.3243       42.25959  700.7365       48.38555  483.4351 14.61641 481.6035 16.79886 1.831635       22.26749 
1 1 1 -2  3  18 o 615.7153 13.95178  1153.134       50.90906  1147.627       67.54969  1160.375       77.45509  614.7359 18.37336 616.6946 21.00069 -1.958740      27.90357 
1 1 1 -2  3  19 o 336.1542 9.488819  343.6167       17.97799  348.2871       22.10005  334.4795       30.91177  340.1404 10.86397 332.1680 15.56036 7.972443       18.97764 
1 1 1 -2  3  20 f 247.8365 8.364347  190.5574       11.97189  162.0681       18.69925  210.3468       15.58473  231.3415 13.51526 264.3316 9.858339 -32.99017      16.72869 
1 1 1 -2  3  21 o 283.7152 8.327887  242.4015       13.40003  239.9267       16.47934  247.2313       23.02151  282.1077 9.767390 285.3227 13.49121 -3.214996      16.65577 
1 1 1 -2  3  22 o 96.16007 7.279736  27.80674       4.186554  27.80674       4.186554  0.000000       0.000000  96.16007 7.279736 ?        ?        ?              ?        
1 1 1 -2  3  23 o 111.0728 5.372756  36.64859       3.542976  32.73670       4.682700  41.88641       5.418498  104.2470 7.510802 117.8985 7.684651 -13.65150      10.74551 
1 1 1 -2  3  24 o 115.6533 7.355028  41.51904       4.841600  37.69584       7.990752  43.73675       6.085925  111.0347 12.03324 120.2718 8.460897 -9.237137      14.71006 
1 1 1 -2  3  25 f 110.2077 7.622724  36.94666       4.990922  38.20884       7.554676  35.96915       6.648334  111.7597 11.30275 108.6557 10.23091 3.104042       15.24545 
1 1 1 -2  3  26 o 264.6879 7.256934  213.3577       11.40169  208.4136       15.14903  219.8175       17.31626  261.4708 9.687580 267.9049 10.80755 -6.434113      14.51387 
1 1 1 -2  3  27 o 30.55853 9.039394  -0.2766005E-01 2.560755  2.940558       4.803181  -1.206360      3.026794  37.65837 14.71887 23.45869 10.49749 14.19968       18.07879 
1 1 1 -2  3  28 o 203.6043 7.995605  127.3315       9.346059  131.2029       15.64984  125.1855       11.65208  205.0803 12.75967 202.1283 9.638960 2.952042       15.99121 
1 1 1 -2  3  29 o 184.6943 7.286002  105.9716       7.942806  99.72803       12.02537  110.8034       10.57880  179.3147 11.21338 190.0739 9.306101 -10.75920      14.57200 
1 1 1 -2  3  30 o 146.2951 6.831285  66.28403       5.950643  62.84000       8.679198  69.33911       8.174425  142.4411 10.18822 150.1490 9.103080 -7.707977      13.66257 
1 1 1 -2  3  31 o 146.5776 8.346676  67.06071       7.193335  73.36592       11.44401  62.94240       9.248845  151.6058 12.62165 141.5494 10.92529 10.05640       16.69335 
1 1 1 -2  3  32 o 217.8393 8.997215  154.2985       11.71444  147.1174       16.34146  161.8896       16.80155  212.4366 12.86221 223.2420 12.58424 -10.80540      17.99443 
1 1 1 -2  3  33 o 70.76492 25.33665  23.91915       13.59744  0.000000       0.000000  23.91915       13.59744  ?        ?        70.76492 25.33665 ?              ?        
1 1 1 -2  3  34 o 28.89181 11.59509  1.892081       3.055640  1.892081       3.055640  0.000000       0.000000  28.89181 11.59509 ?        ?        ?              ?        
1 1 1 -2  4  1  o 334.1575 10.65466  336.2087       21.29141  342.0473       30.26291  330.4864       29.96055  337.0382 15.01362 331.2768 15.12211 5.761353       21.30932 
1 1 1 -2  4  2  o 866.8329 26.12542  2348.781       135.0296  2149.139       191.1164  2547.773       190.8053  828.3553 38.57758 905.3104 35.24088 -76.95502      52.25083 
1 1 1 -2  4  3  o 300.1565 8.529917  272.5058       14.41058  276.1246       17.68330  265.3510       24.86446  303.3946 9.745616 296.9185 14.00218 6.476105       17.05983 
1 1 1 -2  4  4  o 223.3400 6.709399  148.2220       8.527268  145.1355       10.49529  154.2171       14.62699  220.0568 7.974681 226.6232 10.79206 -6.566360      13.41880 
1 1 1 -2  4  5  o 275.0726 7.772163  227.9416       12.04029  229.2196       14.75351  225.3932       20.83400  276.4453 8.923594 273.7000 12.72775 2.745331       15.54433 
1 1 1 -2  4  6  o 434.2230 11.27332  561.8547       27.78888  545.5818       34.05930  594.2575       48.06121  425.6009 13.38095 442.8450 18.14666 -17.24414      22.54664 
1 1 1 -2  4  7  o 171.9796 6.919178  89.01246       7.092632  80.76209       10.04511  97.21500       10.01594  163.9805 10.24275 179.9788 9.305170 -15.99829      13.83836 
1 1 1 -2  4  8  o 285.4552 7.984058  241.0356       12.92927  232.9685       15.81621  257.2859       22.44774  278.5938 9.492590 292.3167 12.84023 -13.72290      15.96812 
1 1 1 -2  4  9  o 213.1845 7.810590  136.6097       9.955033  133.1852       14.12121  139.9930       14.03626  210.5116 11.21629 215.8575 10.87272 -5.345825      15.62118 
1 1 1 -2  4  10 o 307.7150 9.893881  284.9113       18.19132  302.6417       26.15080  268.2868       25.32203  317.0129 13.79309 298.4171 14.18824 18.59579       19.78776 
1 1 1 -2  4  11 o 535.4293 14.49585  865.9107       45.50425  853.3334       58.63073  884.9629       72.16135  531.2462 18.45369 539.6124 22.36024 -8.366211      28.99170 
1 1 1 -2  4  12 o 338.5782 9.265312  338.4432       17.89083  325.2582       21.99018  364.2575       30.76936  329.2203 11.16853 347.9360 14.78675 -18.71567      18.53062 
1 1 1 -2  4  13 o 353.1306 11.21943  375.3037       23.69183  371.1990       33.64402  379.3415       33.36831  351.1937 16.01824 355.0675 15.71364 -3.873840      22.43887 
1 1 1 -2  4  14 o 134.4084 5.545866  53.59014       4.418716  57.84863       6.806067  50.48734       5.809587  138.9708 8.188917 129.8460 7.481186 9.124786       11.09173 
1 1 1 -2  4  15 o 488.4953 14.69929  723.4946       42.77293  704.6587       62.88519  739.7113       58.34929  482.2789 21.80238 494.7117 19.72137 -12.43286      29.39857 
1 1 1 -2  4  16 o 251.7526 7.604207  188.5588       10.88452  184.8786       13.38794  195.7342       18.69387  248.3073 9.015256 255.1978 12.24831 -6.890488      15.20841 
1 1 1 -2  4  17 o 327.9164 10.65592  324.7116       20.88810  312.7599       29.49105  336.7434       29.58966  321.8070 15.32316 334.0259 14.81199 -12.21884      21.31184 
1 1 1 -2  4  18 o 111.5727 9.374082  37.39573       6.255084  0.000000       0.000000  37.39573       6.255084  ?        ?        111.5727 9.374082 ?              ?        
1 1 1 -2  4  19 o 258.3305 15.25805  205.6253       13.69205  205.6828       14.39388  205.0788       44.39009  261.5617 9.201473 255.0994 29.09580 6.462296       30.51611 
1 1 1 -2  4  20 o 124.7542 6.979232  46.71564       5.207260  46.71564       5.207260  0.000000       0.000000  124.7542 6.979232 ?        ?        ?              ?        
1 1 1 -2  4  21 o 358.7969 9.924180  388.8997       20.19470  381.8585       24.79737  402.7667       34.79929  355.0375 11.67845 362.5562 16.04903 -7.518707      19.84836 
1 1 1 -2  4  22 o 385.0953 10.47145  447.2461       22.94028  430.6575       28.15084  480.0389       39.57999  376.0338 12.51751 394.1569 16.79037 -18.12308      20.94289 
1 1 1 -2  4  23 o 165.1523 6.378893  80.26331       6.015201  75.37822       7.374254  89.97676       10.39844  158.0859 7.799713 172.2187 10.09582 -14.13281      12.75779 
1 1 1 -2  4  24 o 243.5976 8.866487  181.9562       12.91168  174.8260       18.01981  189.4795       18.50979  238.6538 12.62512 248.5414 12.45250 -9.887573      17.73297 
1 1 1 -2  4  25 o 77.38231 7.689202  20.47804       3.020723  23.66755       3.693843  14.03879       5.248487  88.55345 6.974717 66.21117 13.70579 22.34229       15.37840 
1 1 1 -2  4  26 o 155.3285 6.863654  73.83321       6.357945  69.18082       9.125495  78.22202       8.863224  150.4157 10.14418 160.2413 9.248491 -9.825623      13.72731 
1 1 1 -2  4  27 o 148.4187 8.990239  67.19214       7.980058  0.000000       0.000000  67.19214       7.980058  ?        ?        148.4187 8.990239 ?              ?        
1 1 1 -2  4  28 o 215.4700 8.814616  143.6799       11.31484  160.1977       16.87164  130.1783       15.25361  226.6512 12.44666 204.2888 12.48481 22.36246       17.62923 
1 1 1 -2  4  29 o 120.5439 7.020494  44.91488       5.022034  45.96229       6.748727  43.61514       7.517816  122.3696 9.221506 118.7181 10.58835 3.651520       14.04099 
1 1 1 -2  4  30 o 135.5528 7.110228  56.99183       5.763724  57.08042       8.205735  56.90556       8.097614  135.6272 10.11636 135.4785 9.994024 0.1486969      14.22046 
1 1 1 -2  4  31 o 77.26173 7.932945  19.45931       3.449070  20.94937       4.472392  17.27260       5.417926  82.14893 9.103148 72.37453 12.99458 9.774406       15.86589 
1 1 1 -2  4  32 o 79.78691 14.66304  22.60781       4.357993  22.29490       4.513655  26.91115       16.73870  84.34715 8.947705 75.22666 27.92772 9.120491       29.32608 
1 1 1 -2  4  33 o 113.8024 6.846106  42.44787       4.414248  44.58191       5.538624  38.73204       7.308505  119.2288 7.767376 108.3761 11.27584 10.85276       13.69221 
1 1 1 -2  4  34 f 61.58831 8.373755  12.55986       2.978674  8.864509       3.823757  18.26330       4.750412  49.41258 12.82679 73.76403 10.76813 -24.35145      16.74751 
1 1 1 -2  5  1  o 290.4186 13.46313  254.0051       23.38389  0.000000       0.000000  254.0051       23.38389  ?        ?        290.4186 13.46313 ?              ?        
1 1 1 -2  5  2  o 326.5641 10.41677  321.9563       20.31890  339.5706       28.68307  304.2133       28.78774  335.6211 14.28993 317.5072 15.16029 18.11383       20.83355 
1 1 1 -2  5  3  o 193.4868 6.427954  114.3928       6.976311  118.6155       8.587694  106.1983       11.96306  198.9541 7.217344 188.0195 10.63881 10.93460       12.85591 
1 1 1 -2  5  4  o 68.13413 5.016795  13.89632       2.044266  13.89632       2.044266  0.000000       0.000000  68.13413 5.016795 ?        ?        ?              ?        
1 1 1 -2  5  5  o 554.4900 23.51004  940.7934       77.96387  940.7934       77.96387  0.000000       0.000000  554.4900 23.51004 ?        ?        ?              ?        
1 1 1 -2  5  6  o 121.3496 5.518700  43.89774       3.975029  42.23567       5.265007  46.10104       6.061934  118.7084 7.416027 123.9909 8.174764 -5.282471      11.03740 
1 1 1 -2  5  7  o 420.8658 12.91195  536.9293       32.49729  530.3561       46.02366  543.4652       45.89284  418.2536 18.39904 423.4780 18.12040 -5.224426      25.82390 
1 1 1 -2  5  8  o 234.9355 8.295484  166.1804       11.62870  153.2499       16.44860  179.1011       16.44233  225.7360 12.18377 244.1351 11.26126 -18.39908      16.59097 
1 1 1 -2  5  9  o 98.26424 4.719231  26.05085       2.532910  22.44531       2.948131  36.21492       4.949893  86.58829 5.693001 109.9402 7.528233 -23.35190      9.438461 
1 1 1 -2  5  10 o 402.5093 12.44636  489.1458       29.95970  483.9186       42.42709  494.3445       42.31199  400.3385 17.72024 404.6801 17.48257 -4.341553      24.89271 
1 1 1 -2  5  11 o 334.8538 9.000817  330.3291       17.09784  317.2030       20.88694  356.9900       29.76759  325.1786 10.74006 344.5289 14.44680 -19.35031      18.00163 
1 1 1 -2  5  12 o 288.9651 9.616623  250.8300       16.61858  254.2352       23.60122  247.4813       23.40447  290.9136 13.56514 287.0167 13.63469 3.896942       19.23325 
1 1 1 -2  5  13 o 186.6561 6.375363  103.9199       7.082457  99.86293       9.485332  109.0317       10.64728  182.5714 8.687072 190.7408 9.333586 -8.169403      12.75073 
1 1 1 -2  5  14 o 122.1227 6.211119  44.62129       4.471948  45.10868       6.951103  44.27711       5.841274  122.6696 9.474809 121.5757 8.033680 1.093910       12.42224 
1 1 1 -2  5  15 o 142.6673 6.883247  61.11230       5.863108  56.88575       8.275721  65.37162       8.307745  137.6954 10.04940 147.6392 9.408823 -9.943741      13.76649 
1 1 1 -2  5  16 o 623.4296 26.59848  1195.881       99.17233  1195.881       99.17233  0.000000       0.000000  623.4296 26.59848 ?        ?        ?              ?        
1 1 1 -2  5  17 o 524.6978 22.75367  844.6420       71.40144  844.6420       71.40144  0.000000       0.000000  524.6978 22.75367 ?        ?        ?              ?        
1 1 1 -2  5  18 o 345.7273 11.28516  363.1189       23.32222  354.8628       33.24439  371.1201       32.72688  341.7541 16.26516 349.7005 15.64812 -7.946381      22.57031 
1 1 1 -2  5  19 o 77.75330 6.130249  17.36109       2.713050  15.71312       3.295851  20.82486       4.778239  72.33570 7.618484 83.17088 9.606170 -10.83518      12.26050 
1 1 1 -2  5  20 o 304.3571 8.504581  275.2357       15.09706  257.8831       19.07892  304.2988       24.69124  292.1118 10.92090 316.6023 13.04015 -24.49051      17.00916 
1 1 1 -2  5  21 o 503.1976 13.31474  775.7252       38.01518  752.4380       46.61521  821.9640       65.68583  494.9179 15.74882 511.4772 21.47331 -16.55930      26.62947 
1 1 1 -2  5  22 o 91.45915 7.010670  26.94574       3.384712  29.18256       4.047672  21.74509       6.171900  98.47868 6.872533 84.43964 12.22155 14.03904       14.02134 
1 1 1 -2  5  23 o 53.91611 6.306283  9.164592       1.935181  10.75264       2.632204  7.296535       2.854851  59.71164 7.370793 48.12059 10.23466 11.59105       12.61257 
1 1 1 -2  5  24 o 99.87870 5.371525  30.44082       3.170634  32.70309       4.276370  27.67896       4.725033  104.1351 6.866441 95.62228 8.262270 8.512833       10.74305 
1 1 1 -2  5  25 o 92.12424 5.396389  25.81618       2.950400  26.96737       3.990996  24.42886       4.381248  94.47914 7.063161 89.76933 8.160626 4.709808       10.79278 
1 1 1 -2  5  26 o 158.2477 8.013510  76.44595       7.547441  84.55325       11.37405  70.06765       10.08858  165.6151 11.48337 150.8804 11.18023 14.73468       16.02702 
1 1 1 -2  5  27 o 131.6075 10.57684  53.31583       8.324969  0.000000       0.000000  53.31583       8.324969  ?        ?        131.6075 10.57684 ?              ?        
1 1 1 -2  5  28 o 58.25695 8.608420  11.72183       2.768269  13.47369       3.378175  8.140635       4.829999  66.42897 8.503120 50.08493 14.97052 16.34404       17.21684 
1 1 1 -2  5  29 o 207.9333 8.551620  132.4567       10.63454  132.4567       10.63454  0.000000       0.000000  207.9333 8.551620 ?        ?        ?              ?        
1 1 1 -2  5  30 o 68.17519 8.711043  16.49689       3.113229  19.09636       3.802260  11.20944       5.422781  78.87961 8.059921 57.47078 15.44561 21.40882       17.42209 
1 1 1 -2  5  31 o 120.7974 9.117133  49.11476       6.271103  38.58453       9.691686  56.69908       8.225056  107.4777 15.07768 134.1170 10.25436 -26.63926      18.23427 
1 1 1 -2  5  32 f 141.7511 7.985843  62.28859       6.502225  76.52721       11.21841  55.08545       7.979178  152.3120 12.31547 131.1901 10.16976 21.12193       15.97169 
1 1 1 -2  5  33 f 55.10844 14.45590  11.18183       4.823664  0.000000       0.000000  11.18183       4.823664  ?        ?        55.10844 14.45590 ?              ?        
1 1 1 -2  5  34 o 48.06955 9.035676  8.132043       2.471998  7.554051       2.936806  9.536935       4.578632  46.46859 10.77667 49.67051 14.50645 -3.201920      18.07135 
1 1 1 -2  6  1  o 125.4299 6.177369  47.12088       4.633945  47.12088       4.633945  0.000000       0.000000  125.4299 6.177369 ?        ?        ?              ?        
1 1 1 -2  6  2  o 310.4357 10.01070  289.3854       18.58585  289.3854       18.58585  0.000000       0.000000  310.4357 10.01070 ?        ?        ?              ?        
1 1 1 -2  6  3  o 274.8376 12.92337  227.4459       21.24214  227.4459       21.24214  0.000000       0.000000  274.8376 12.92337 ?        ?        ?              ?        
1 1 1 -2  6  4  o 99.14345 5.728544  29.38421       3.388593  32.40213       4.928960  26.67946       4.666214  103.9619 7.927474 94.32500 8.271639 9.636894       11.45709 
1 1 1 -2  6  5  o 36.21773 10.32867  4.033000       2.346646  4.033000       2.346646  0.000000       0.000000  36.21773 10.32867 ?        ?        ?              ?        
1 1 1 -2  6  6  o 213.8625 7.826762  137.0814       10.01067  137.0814       10.01067  0.000000       0.000000  213.8625 7.826762 ?        ?        ?              ?        
1 1 1 -2  6  7  o 220.4862 6.674251  141.5239       8.409450  132.1658       10.30776  160.1495       14.54213  209.9902 8.207650 230.9823 10.52696 -20.99210      13.34850 
1 1 1 -2  6  8  o 128.5590 5.286387  47.95605       3.865858  44.78996       4.712965  54.46705       6.758602  122.3061 6.443172 134.8119 8.382667 -12.50581      10.57277 
1 1 1 -2  6  9  o 86.90611 5.257302  22.48441       2.542536  22.25298       3.068642  22.99119       4.540978  86.22169 5.950911 87.59054 8.668539 -1.368851      10.51460 
1 1 1 -2  6  10 o 491.1840 14.80849  729.6007       43.49924  722.9124       61.58503  736.2596       61.44962  488.9061 21.06219 493.4618 20.82185 -4.555725      29.61697 
1 1 1 -2  6  11 o 271.5211 9.172361  221.5354       14.84137  197.8822       20.77716  246.1777       21.20718  256.6621 13.53562 286.3802 12.38208 -29.71808      18.34472 
1 1 1 -2  6  12 o 299.7366 9.645580  269.9754       17.28173  281.1626       24.52352  258.9391       24.35744  305.9304 13.40337 293.5428 13.87439 12.38757       19.29116 
1 1 1 -2  6  13 o 406.4213 20.50888  499.8733       49.84995  499.8733       49.84995  0.000000       0.000000  406.4213 20.50888 ?        ?        ?              ?        
1 1 1 -2  6  14 o 138.9687 9.697305  57.93616       8.059615  57.93616       8.059615  0.000000       0.000000  138.9687 9.697305 ?        ?        ?              ?        
1 1 1 -2  6  15 o 450.8595 13.88582  617.6118       37.43809  630.1310       53.16676  605.2990       52.72689  455.4339 19.51949 446.2850 19.75484 9.148865       27.77165 
1 1 1 -2  6  16 o 382.2365 17.05437  443.3178       38.98648  0.000000       0.000000  443.3178       38.98648  ?        ?        382.2365 17.05437 ?              ?        
1 1 1 -2  6  17 o 146.7305 7.208226  64.58325       6.315426  69.40865       9.221617  60.32092       8.666893  151.8799 10.15221 141.5811 10.23556 10.29880       14.41645 
1 1 1 -2  6  18 o 285.4906 9.656971  246.2347       16.45633  268.5315       23.97350  226.3668       22.63010  297.7276 13.46375 273.2536 13.84760 24.47406       19.31394 
1 1 1 -2  6  19 o 343.8694 11.30464  361.4433       23.24505  363.0785       33.19500  359.8700       32.56109  344.5756 16.10801 343.1632 15.86543 1.412384       22.60929 
1 1 1 -2  6  20 o 249.6408 7.730082  185.9384       11.01077  179.7046       13.56089  197.9996       18.86289  244.0260 9.291929 255.2557 12.35624 -11.22971      15.46016 
1 1 1 -2  6  21 o 156.3908 6.213459  70.48232       5.573129  62.83784       6.823417  85.80142       9.659298  144.3834 7.902025 168.3983 9.590950 -24.01488      12.42692 
1 1 1 -2  6  22 o 166.8261 6.407842  81.68681       6.150392  75.45757       7.593880  93.56382       10.48574  158.0834 8.032139 175.5688 9.986315 -17.48543      12.81568 
1 1 1 -2  6  23 o 114.9668 6.248257  38.35711       4.020251  35.51110       4.815619  44.90233       7.302919  108.4560 7.424243 121.4776 10.05204 -13.02155      12.49651 
1 1 1 -2  6  24 o 69.25779 10.00183  14.71202       4.060974  20.27933       6.279224  10.70919       5.324348  81.01170 12.96021 57.50388 15.23745 23.50781       20.00367 
1 1 1 -2  6  25 o 21.28316 8.825423  0.3711123      1.842083  0.000000       0.000000  0.3711123      1.842083  ?        ?        21.28316 8.825423 ?              ?        
1 1 1 -2  6  26 o 102.4444 12.30502  32.58418       7.539051  32.58418       7.539051  0.000000       0.000000  102.4444 12.30502 ?        ?        ?              ?        
1 1 1 -2  6  27 o 111.0742 7.663048  38.17622       4.218034  38.24004       4.788021  37.95504       8.913873  112.2864 7.129887 109.8620 13.56665 2.424355       15.32610 
1 1 1 -2  6  28 o 77.19331 7.068491  16.48321       2.898213  14.52765       3.321077  22.72906       5.935241  69.00090 8.047812 85.38573 11.62269 -16.38483      14.13698 
1 1 1 -2  6  29 o 54.88380 8.790998  12.24609       2.938527  15.76128       3.414221  2.201789       5.771341  71.75985 7.955432 38.00776 15.67921 33.75209       17.58200 
1 1 1 -2  6  30 o 155.3047 8.802291  78.40505       8.010640  69.42430       12.10308  85.40626       10.68626  146.0302 13.85820 164.5793 10.85687 -18.54913      17.60458 
1 1 1 -2  6  31 o 51.71223 7.172167  8.624221       2.100898  8.198046       2.696530  9.282502       3.351329  50.39054 9.289946 53.03393 10.92963 -2.643391      14.34433 
1 1 1 -2  6  32 o 48.87085 8.729362  8.068666       2.287305  7.922723       2.619778  8.536669       4.691358  49.16047 9.249973 48.58123 14.80693 0.5792427      17.45872 
1 1 1 -2  6  33 o 36.88222 10.49645  3.997633       3.519468  2.242813       6.153469  4.850758       4.290520  35.78909 15.52451 37.97535 14.13122 -2.186253      20.99289 
1 1 1 -2  7  1  o 264.5997 11.89373  211.4590       18.81912  216.2100       26.78452  206.8270       26.44721  267.5473 16.73928 261.6522 16.90088 5.895172       23.78746 
1 1 1 -2  7  2  o 370.3849 11.52158  412.1592       25.52181  412.1592       25.52181  0.000000       0.000000  370.3849 11.52158 ?        ?        ?              ?        
1 1 1 -2  7  3  f 330.1534 9.160870  330.7821       17.02583  336.8547       20.92525  318.8871       29.28646  335.0074 10.44407 325.2995 15.05349 9.707825       18.32174 
1 1 1 -2  7  4  o 247.1025 11.52455  183.3882       17.03129  183.3882       17.03129  0.000000       0.000000  247.1025 11.52455 ?        ?        ?              ?        
1 1 1 -2  7  5  o 238.3095 8.338567  170.1897       11.88445  170.1897       11.88445  0.000000       0.000000  238.3095 8.338567 ?        ?        ?              ?        
1 1 1 -2  7  6  o 242.6368 12.00417  176.7903       17.41947  176.7903       17.41947  0.000000       0.000000  242.6368 12.00417 ?        ?        ?              ?        
1 1 1 -2  7  7  o 173.9018 6.734565  91.67090       6.925431  102.4281       9.522029  79.59026       10.09077  184.8931 8.611176 162.9105 10.35689 21.98264       13.46913 
1 1 1 -2  7  8  o 181.8062 7.259920  99.23215       7.864880  88.73740       11.04185  110.0397       11.20519  172.0140 10.73326 191.5985 9.778691 -19.58458      14.51984 
1 1 1 -2  7  9  o 405.7244 12.56378  496.1868       30.46672  474.2303       42.94234  518.4404       43.23201  396.6252 18.10336 414.8237 17.42591 -18.19849      25.12756 
1 1 1 -2  7  10 o 212.0571 7.862783  134.6801       9.971844  134.6801       9.971844  0.000000       0.000000  212.0571 7.862783 ?        ?        ?              ?        
1 1 1 -2  7  11 o 535.2020 23.15079  869.1398       74.10199  869.1398       74.10199  0.000000       0.000000  535.2020 23.15079 ?        ?        ?              ?        
1 1 1 -2  7  12 o 246.8554 7.325029  178.6378       10.26838  170.0851       12.53704  196.0677       17.89751  238.2016 8.800435 255.5091 11.71224 -17.30751      14.65006 
1 1 1 -2  7  13 o 166.6631 5.879712  81.12621       5.379518  78.04845       6.381952  88.68069       9.998576  161.4233 6.610601 171.9028 9.725430 -10.47948      11.75942 
1 1 1 -2  7  14 o 237.7416 7.301934  168.1624       9.797912  164.8916       11.95862  174.8417       17.08921  234.4398 8.529103 241.0434 11.85442 -6.603577      14.60387 
1 1 1 -2  7  15 o 151.4600 5.856066  65.01128       5.010785  58.05273       6.027687  80.57600       9.014932  139.1381 7.243662 163.7818 9.203445 -24.64369      11.71213 
1 1 1 -2  7  16 o 296.6400 8.336063  258.1157       14.05658  243.1460       17.15178  288.7360       24.53065  284.2456 10.08949 309.0343 13.27260 -24.78876      16.67213 
1 1 1 -2  7  17 o 331.7883 10.81317  334.9413       21.34407  291.5748       29.72077  381.1277       30.67184  309.3127 16.06631 354.2639 14.47660 -44.95111      21.62633 
1 1 1 -2  7  18 o 259.1989 13.33482  204.0685       20.67125  204.0685       20.67125  0.000000       0.000000  259.1989 13.33482 ?        ?        ?              ?        
1 1 1 -2  7  19 o 361.0168 11.94192  402.2558       25.73739  379.2827       36.66023  424.5837       36.14165  350.4478 17.49144 371.5857 16.26307 -21.13794      23.88384 
1 1 1 -2  7  20 o 63.76660 9.115610  12.87698       3.348646  12.32834       4.908542  13.35461       4.579919  62.32622 13.55454 65.20698 12.19229 -2.880760      18.23122 
1 1 1 -2  7  21 o 173.9286 6.709635  92.10336       6.616737  93.04652       8.178097  90.31577       11.25874  175.6016 7.787131 172.2555 10.92874 3.346069       13.41927 
1 1 1 -2  7  22 o 83.09942 10.48319  21.03863       5.209999  0.000000       0.000000  21.03863       5.209999  ?        ?        83.09942 10.48319 ?              ?        
1 1 1 -2  7  23 o 138.4698 7.050145  57.60921       5.766288  46.27702       7.708499  72.00674       8.688742  123.0932 10.47103 153.8465 9.443284 -30.75328      14.10029 
1 1 1 -2  7  24 o 192.9650 12.47491  115.1645       14.39667  115.1645       14.39667  0.000000       0.000000  192.9650 12.47491 ?        ?        ?              ?        
1 1 1 -2  7  25 o 80.10974 9.540395  19.89091       4.433324  23.86690       6.862125  17.04246       5.808184  87.49750 13.11344 72.72199 13.86053 14.77551       19.08079 
1 1 1 -2  7  26 o 99.62556 8.789449  31.13525       5.123415  29.86422       8.020013  32.01161       6.659417  97.43978 13.76235 101.8114 10.93689 -4.371574      17.57890 
1 1 1 -2  7  27 o 189.7740 6.815396  105.0118       7.361393  93.40565       8.928601  129.6472       13.00827  174.8101 8.540252 204.7379 10.62368 -29.92784      13.63079 
1 1 1 -2  7  28 o 84.10706 10.40769  24.69225       4.834636  15.10856       7.257942  32.33646       6.482069  66.23684 17.89747 101.9773 10.62830 -35.74043      20.81538 
1 1 1 -2  7  29 f ?        ?         58.43884       307.2931  0.000000       0.000000  58.43884       307.2931  ?        ?        ?        ?        ?              ?        
1 1 1 -2  7  30 o 106.0464 8.991935  36.53735       5.621406  36.90387       8.704385  36.27511       7.362724  105.7678 13.76063 106.3249 11.57863 -0.5570831     17.98387 
1 1 1 -2  7  31 o 70.23907 11.25555  17.57878       4.559190  20.05308       7.173105  15.90170       5.905514  73.85341 16.63930 66.62473 15.16191 7.228676       22.51110 
1 1 1 -2  7  32 o 186.3646 9.457389  121.0420       10.46880  124.6914       15.79897  118.1853       13.97796  187.3616 14.09945 185.3675 12.60851 1.994064       18.91478 
1 1 1 -2  8  1  o 388.1485 12.50405  452.4218       29.02653  452.4218       29.02653  0.000000       0.000000  388.1485 12.50405 ?        ?        ?              ?        
1 1 1 -2  8  2  o 128.3383 5.723730  51.49266       4.092285  56.16321       5.089482  42.95000       6.883129  136.9767 6.212704 119.7000 9.614919 17.27672       11.44746 
1 1 1 -2  8  3  o 216.6014 7.827542  140.6666       10.13686  145.3426       14.51491  136.2147       14.16294  220.1161 11.02596 213.0867 11.11350 7.029327       15.65508 
1 1 1 -2  8  4  o 380.4153 11.86200  434.2894       26.98747  434.2894       26.98747  0.000000       0.000000  380.4153 11.86200 ?        ?        ?              ?        
1 1 1 -2  8  5  o 412.3068 17.97521  512.4390       44.32418  512.4390       44.32418  0.000000       0.000000  412.3068 17.97521 ?        ?        ?              ?        
1 1 1 -2  8  6  o 547.5787 23.13194  908.5286       75.75389  908.5286       75.75389  0.000000       0.000000  547.5787 23.13194 ?        ?        ?              ?        
1 1 1 -2  8  7  o 587.1281 17.35549  1038.640       60.94190  1038.640       60.94190  0.000000       0.000000  587.1281 17.35549 ?        ?        ?              ?        
1 1 1 -2  8  8  o 447.6882 13.62237  602.2520       36.47326  602.2520       36.47326  0.000000       0.000000  447.6882 13.62237 ?        ?        ?              ?        
1 1 1 -2  8  9  o 174.9946 7.277646  91.97356       7.605857  87.40598       10.84150  96.40034       10.67310  170.6935 10.62004 179.2958 9.953459 -8.602310      14.55529 
1 1 1 -2  8  10 o 345.1876 11.10252  359.7328       22.86480  331.5013       32.36971  387.8459       32.30181  331.5382 16.32522 358.8369 15.05163 -27.29874      22.20505 
1 1 1 -2  8  11 o 273.0455 7.918370  225.6438       12.27577  229.4143       15.21376  218.6087       20.78152  276.5457 9.198634 269.5453 12.89137 7.000366       15.83674 
1 1 1 -2  8  12 o 224.9958 7.181712  152.6091       9.087763  153.6977       11.12511  150.4259       15.75487  226.3799 8.217130 223.6117 11.78078 2.768265       14.36342 
1 1 1 -2  8  13 o 143.8609 5.475441  60.59785       4.602334  55.66500       5.819210  68.83689       7.520612  136.2619 7.140743 151.4599 8.302507 -15.19803      10.95088 
1 1 1 -2  8  14 o 164.0137 5.985921  81.63588       5.637700  84.00128       7.105075  77.61515       9.263349  167.3571 7.098689 160.6702 9.640209 6.686966       11.97184 
1 1 1 -2  8  15 o 419.7050 11.39232  538.1813       26.87391  542.4828       32.91102  529.5742       46.55450  423.5035 12.99386 415.9064 18.71629 7.597107       22.78464 
1 1 1 -2  8  16 o 44.46210 7.398326  5.232392       1.543177  4.726035       1.686864  7.830535       3.821051  39.01810 7.501296 49.90609 12.75427 -10.88798      14.79665 
1 1 1 -2  8  17 o 240.8883 7.694601  178.9431       10.36023  185.8981       12.72577  165.2736       17.84078  248.4744 8.563591 233.3022 12.78642 15.17224       15.38920 
1 1 1 -2  8  18 o 195.0374 7.774063  114.7799       9.010754  97.91327       12.33702  134.0658       13.19218  179.6283 11.48390 210.4466 10.48162 -30.81833      15.54813 
1 1 1 -2  8  19 o 52.38392 7.065918  8.259768       2.213670  8.259768       2.213670  0.000000       0.000000  52.38392 7.065918 ?        ?        ?              ?        
1 1 1 -2  8  20 f 63.23557 12.19732  12.61783       4.445715  0.000000       0.000000  12.61783       4.445715  ?        ?        63.23557 12.19732 ?              ?        
1 1 1 -2  8  21 o 198.5016 6.581108  118.7109       7.812848  118.7109       7.812848  0.000000       0.000000  198.5016 6.581108 ?        ?        ?              ?        
1 1 1 -2  8  22 o 66.97147 8.326693  13.59404       3.335098  13.59404       3.335098  0.000000       0.000000  66.97147 8.326693 ?        ?        ?              ?        
1 1 1 -2  8  23 o 123.9955 7.852529  47.28629       5.748317  46.80989       8.834106  47.63611       7.570165  123.1812 11.99146 124.8098 10.14169 -1.628647      15.70506 
1 1 1 -2  8  24 o 217.0062 8.734623  145.7885       11.28773  149.4732       16.83675  142.7803       15.21299  219.1724 12.84476 214.8399 11.84005 4.332504       17.46925 
1 1 1 -2  8  25 o 102.7493 8.539454  32.29428       5.196379  36.67252       8.066678  29.18879       6.793759  108.4893 12.43259 97.00940 11.70981 11.47986       17.07891 
1 1 1 -2  8  26 o 39.68362 10.56798  3.628182       3.622084  0.7913150E-04  5.592482  6.249790       4.753885  34.35997 14.85222 45.00726 15.03797 -10.64730      21.13597 
1 1 1 -2  8  27 o 222.3598 9.277829  155.8086       12.30625  170.7378       18.13733  143.0724       16.75240  232.2393 13.05844 212.4803 13.18293 19.75903       18.55566 
1 1 1 -2  8  28 o 143.6332 8.334349  64.76922       7.131863  70.83521       10.66937  59.86963       9.588884  149.5756 11.92701 137.6908 11.64439 11.88483       16.66870 
1 1 1 -2  8  29 o 33.55337 10.13908  0.8763530      3.609694  -1.972383      6.126100  2.391452       4.467642  32.42536 14.68459 34.68138 13.98450 -2.256023      20.27815 
1 1 1 -2  8  30 o 41.72645 11.21563  4.554773       3.809219  8.214199       6.297739  2.443601       4.783435  48.48186 17.25524 34.97104 14.33243 13.51083       22.43127 
1 1 1 -2  8  31 o 154.4270 11.63753  79.84309       10.74807  0.000000       0.000000  79.84309       10.74807  ?        ?        154.4270 11.63753 ?              ?        
1 1 1 -2  8  32 o 42.57292 10.88849  6.939243       3.637146  4.492928       6.329415  8.145307       4.444189  38.96497 16.27496 46.18088 14.46936 -7.215916      21.77698 
1 1 1 -2  9  1  o 411.2432 12.66250  509.7937       31.13704  524.1978       44.28593  495.7122       43.78714  417.0152 17.75692 405.4713 18.05677 11.54388       25.32500 
1 1 1 -2  9  2  o 237.1533 8.428761  168.8086       11.94910  168.2957       17.14941  169.2925       16.65843  236.7893 12.10991 237.5172 11.72716 -0.7278748     16.85752 
1 1 1 -2  9  3  o 432.5159 13.16266  564.3635       34.03839  583.2888       48.45545  545.9270       47.82582  439.7121 18.42587 425.3196 18.80186 14.39255       26.32532 
1 1 1 -2  9  4  o 595.4468 17.60156  1069.042       62.68164  1069.042       62.68164  0.000000       0.000000  595.4468 17.60156 ?        ?        ?              ?        
1 1 1 -2  9  5  o 500.8961 14.98111  754.9684       44.87846  754.9684       44.87846  0.000000       0.000000  500.8961 14.98111 ?        ?        ?              ?        
1 1 1 -2  9  6  o 281.7218 9.323224  237.9496       15.70844  237.9496       15.70844  0.000000       0.000000  281.7218 9.323224 ?        ?        ?              ?        
1 1 1 -2  9  7  o 154.2220 8.868892  71.30526       8.180164  71.30526       8.180164  0.000000       0.000000  154.2220 8.868892 ?        ?        ?              ?        
1 1 1 -2  9  8  o 297.3718 9.871168  265.3683       17.55556  265.3683       17.55556  0.000000       0.000000  297.3718 9.871168 ?        ?        ?              ?        
1 1 1 -2  9  9  o 32.36983 8.024887  2.490814       1.762626  2.026962       2.071438  3.707971       3.355489  27.95755 9.901901 36.78211 12.63122 -8.824562      16.04977 
1 1 1 -2  9  10 o 448.2805 13.89222  611.6282       37.24308  616.3837       52.55502  606.8309       52.78508  450.0795 19.52444 446.4816 19.76794 3.597961       27.78444 
1 1 1 -2  9  11 o 251.7334 7.337145  188.2724       10.52120  183.2682       12.94883  197.9946       18.04874  247.0706 8.763212 256.3962 11.77034 -9.325653      14.67429 
1 1 1 -2  9  12 o 215.4535 8.201550  139.8214       10.55767  148.7147       15.12619  131.3732       14.74280  222.1607 11.38455 208.7463 11.80905 13.41444       16.40310 
1 1 1 -2  9  13 o 91.31906 7.636754  25.68691       4.038531  18.45814       5.731796  32.81343       5.691113  78.17429 12.25972 104.4638 9.109300 -26.28954      15.27351 
1 1 1 -2  9  14 o 219.2208 7.218255  145.8170       8.887973  147.7261       10.88618  142.0003       15.39249  221.6934 8.210631 216.7482 11.87427 4.945221       14.43651 
1 1 1 -2  9  15 o 106.6612 5.933298  34.22198       3.450951  34.20708       4.110137  34.25756       6.353291  106.7583 6.437367 106.5641 9.968770 0.1942291      11.86660 
1 1 1 -2  9  16 o 95.81113 6.116491  27.50344       3.243510  27.24239       3.898920  28.09012       5.844939  95.21543 6.846848 96.40684 10.13738 -1.191406      12.23298 
1 1 1 -2  9  17 o 41.91911 8.088191  4.923780       1.687729  4.647065       1.849512  6.301126       4.126304  38.53596 8.272305 45.30225 13.90123 -6.766285      16.17638 
1 1 1 -2  9  18 o 134.4823 6.943264  54.44769       5.584383  54.44769       5.584383  0.000000       0.000000  134.4823 6.943264 ?        ?        ?              ?        
1 1 1 -2  9  19 o 251.5773 11.31741  193.1271       17.02805  193.1271       17.02805  0.000000       0.000000  251.5773 11.31741 ?        ?        ?              ?        
1 1 1 -2  9  20 f 70.22002 6.434093  14.85418       2.702057  14.85418       2.702057  0.000000       0.000000  70.22002 6.434093 ?        ?        ?              ?        
1 1 1 -2  9  21 o 128.0820 7.421104  51.44412       5.521419  42.68936       8.387891  58.13821       7.334606  117.8165 11.90420 138.3475 8.864597 -20.53104      14.84221 
1 1 1 -2  9  22 o 94.84621 7.724195  26.67336       4.241888  31.40241       7.141742  24.09564       5.272722  100.9032 11.83458 88.78918 9.929526 12.11405       15.44839 
1 1 1 -2  9  23 o 225.7457 9.150365  159.5675       12.27864  147.5991       17.89219  170.2214       16.88111  217.0967 13.78047 234.3947 12.04223 -17.29808      18.30073 
1 1 1 -2  9  24 o 68.37290 10.22083  16.20483       3.961699  11.13601       6.591141  19.07188       4.957076  58.06911 17.51787 78.67669 10.53497 -20.60757      20.44166 
1 1 1 -2  9  25 o 88.86126 9.637115  25.51190       4.900837  23.25013       7.453718  27.23429       6.504508  84.17149 15.37331 93.55103 11.62571 -9.379547      19.27423 
1 1 1 -2  9  26 f 106.1827 8.814618  35.20174       5.559525  38.17344       8.478575  32.96029       7.363522  109.8879 12.90110 102.4775 12.01464 7.410355       17.62924 
1 1 1 -2  9  27 o 216.9781 9.314960  150.5070       12.05255  154.5547       17.81881  147.0934       16.36376  219.1964 13.59249 214.7598 12.74042 4.436554       18.62992 
1 1 1 -2  9  28 f 128.6386 8.760391  53.77413       6.619072  50.46708       10.14296  56.22707       8.735493  124.1620 13.65935 133.1152 10.97270 -8.953255      17.52078 
1 1 1 -2  9  29 o 62.50958 15.10215  13.85308       5.582725  0.000000       0.000000  13.85308       5.582725  ?        ?        62.50958 15.10215 ?              ?        
1 1 1 -2  9  30 f 26.23010 12.71847  -7.837924      6.203440  -7.837924      6.203440  0.000000       0.000000  26.23010 12.71847 ?        ?        ?              ?        
1 1 1 -2  9  31 o 68.15083 17.82293  19.27188       7.346891  19.27188       7.346891  0.000000       0.000000  68.15083 17.82293 ?        ?        ?              ?        
1 1 1 -2  10 1  o 169.1348 7.115873  85.77454       7.170059  96.44665       10.33372  75.86682       9.956775  179.2962 9.636940 158.9734 10.47244 20.32280       14.23175 
1 1 1 -2  10 2  o 108.2518 5.334867  33.51399       3.359968  28.55913       4.197892  42.34678       5.604860  97.63571 7.189129 118.8678 7.884138 -21.23209      10.66973 
1 1 1 -2  10 3  o 340.1816 10.89761  347.5896       22.17116  347.5896       22.17116  0.000000       0.000000  340.1816 10.89761 ?        ?        ?              ?        
1 1 1 -2  10 4  o 106.4953 6.615393  33.97211       4.213398  33.97211       4.213398  0.000000       0.000000  106.4953 6.615393 ?        ?        ?              ?        
1 1 1 -2  10 5  o 198.1243 7.739283  117.6716       9.170324  117.6716       9.170324  0.000000       0.000000  198.1243 7.739283 ?        ?        ?              ?        
1 1 1 -2  10 6  o 340.2928 10.83447  348.0916       22.04990  348.0916       22.04990  0.000000       0.000000  340.2928 10.83447 ?        ?        ?              ?        
1 1 1 -2  10 7  o 436.1068 13.39266  573.6486       34.93060  573.6486       34.93060  0.000000       0.000000  436.1068 13.39266 ?        ?        ?              ?        
1 1 1 -2  10 8  o 77.45785 7.409667  17.99287       3.432499  17.99287       3.432499  0.000000       0.000000  77.45785 7.409667 ?        ?        ?              ?        
1 1 1 -2  10 9  o 143.8799 6.726589  62.06537       5.788169  62.06537       5.788169  0.000000       0.000000  143.8799 6.726589 ?        ?        ?              ?        
1 1 1 -2  10 10 o 210.6888 8.062876  133.2884       10.15963  133.2884       10.15963  0.000000       0.000000  210.6888 8.062876 ?        ?        ?              ?        
1 1 1 -2  10 11 o 130.6469 6.253034  53.19547       4.541698  56.98937       5.604846  45.94092       7.750434  137.8255 6.799670 123.4683 10.49601 14.35716       12.50607 
1 1 1 -2  10 12 o 115.5927 5.967241  39.89913       3.885282  39.35113       4.739123  41.02250       6.785276  114.4972 6.920808 116.6881 9.722875 -2.190887      11.93448 
1 1 1 -2  10 13 o 162.5419 6.395315  80.43862       5.858503  82.22556       7.216858  76.98546       10.03232  165.4259 7.294547 159.6580 10.50665 5.767944       12.79063 
1 1 1 -2  10 14 o 328.3232 15.31539  330.1788       30.07294  0.000000       0.000000  330.1788       30.07294  ?        ?        328.3232 15.31539 ?              ?        
1 1 1 -2  10 15 o 34.24843 9.286975  2.428829       2.691497  1.271888       4.092154  3.310902       3.573126  32.57424 13.29243 35.92262 12.97316 -3.348385      18.57395 
1 1 1 -2  10 16 f 70.60442 7.250927  15.01309       3.061764  15.01309       3.061764  0.000000       0.000000  70.60442 7.250927 ?        ?        ?              ?        
1 1 1 -2  10 17 o 54.18917 7.655868  8.229191       2.154734  7.101571       2.483417  11.66341       4.333937  47.67294 9.041088 60.70540 12.35751 -13.03247      15.31174 
1 1 1 -2  10 18 f 327.0449 10.95512  331.9777       21.39631  313.9526       29.33348  352.4717       31.27794  317.6277 15.44184 336.4620 15.54375 -18.83435      21.91024 
1 1 1 -2  10 19 o 105.3676 5.992991  32.44561       3.560492  30.23576       4.300161  37.26384       6.349607  100.0659 7.185424 110.6694 9.593408 -10.60353      11.98598 
1 1 1 -2  10 20 f 270.8146 8.257394  224.6066       12.66852  222.4784       15.57771  228.7632       21.77024  270.1314 9.642336 271.4977 13.40759 -1.366272      16.51479 
1 1 1 -2  10 21 o 103.3749 6.965528  32.31687       4.306412  32.31687       4.306412  0.000000       0.000000  103.3749 6.965528 ?        ?        ?              ?        
1 1 1 -2  10 22 f 112.5745 8.160491  40.21050       5.334236  33.05454       8.064953  45.77539       7.112077  102.8972 13.10545 122.2517 9.727365 -19.35450      16.32098 
1 1 1 -2  10 23 o 33.29503 8.007806  2.438255       1.488177  1.975439       1.619303  4.953735       3.775151  26.17274 8.776497 40.41731 13.39675 -14.24457      16.01561 
1 1 1 -2  10 24 o 136.7660 7.747837  58.33478       6.296516  53.11602       9.128650  63.07092       8.696311  130.5594 11.69101 142.9725 10.17036 -12.41302      15.49567 
1 1 1 -2  10 25 o 138.7190 8.469679  61.65800       6.838957  53.46626       10.47700  67.73993       9.027543  129.6154 13.51557 147.8226 10.21133 -18.20726      16.93936 
1 1 1 -2  10 26 o 73.19463 13.97251  17.77518       5.893342  0.000000       0.000000  17.77518       5.893342  ?        ?        73.19463 13.97251 ?              ?        
1 1 1 -2  10 27 o 110.8651 9.339005  38.19857       6.002497  48.06829       10.12451  32.84917       7.453742  120.8149 14.01223 100.9153 12.35012 19.89966       18.67801 
1 1 1 -2  10 28 o 89.80496 14.31254  27.36204       7.687116  27.36204       7.687116  0.000000       0.000000  89.80496 14.31254 ?        ?        ?              ?        
1 1 1 -2  10 29 o 58.24623 9.499472  12.59410       4.281755  -0.7096972     6.473109  22.94319       5.709211  33.44999 15.12654 83.04247 11.49554 -49.59248      18.99894 
1 1 1 -2  10 30 f 75.50370 10.87895  21.72644       4.707603  20.78515       7.496603  22.33931       6.049024  71.17181 17.68904 79.83559 12.66900 -8.663788      21.75789 
1 1 1 -2  11 1  o 187.3890 7.826637  105.3482       8.771331  105.3482       8.771331  0.000000       0.000000  187.3890 7.826637 ?        ?        ?              ?        
1 1 1 -2  11 2  o 166.0336 7.422410  82.68197       7.370335  82.68197       7.370335  0.000000       0.000000  166.0336 7.422410 ?        ?        ?              ?        
1 1 1 -2  11 3  o 459.6698 20.05373  646.0620       55.12993  646.0620       55.12993  0.000000       0.000000  459.6698 20.05373 ?        ?        ?              ?        
1 1 1 -2  11 4  o 129.3802 9.998999  50.34540       7.736963  50.34540       7.736963  0.000000       0.000000  129.3802 9.998999 ?        ?        ?              ?        
1 1 1 -2  11 5  o 181.7746 7.603160  99.15192       8.265585  99.15192       8.265585  0.000000       0.000000  181.7746 7.603160 ?        ?        ?              ?        
1 1 1 -2  11 6  o 320.0869 10.42347  308.5109       19.95383  308.5109       19.95383  0.000000       0.000000  320.0869 10.42347 ?        ?        ?              ?        
1 1 1 -2  11 7  o 256.6877 9.059514  198.1343       13.90773  198.1343       13.90773  0.000000       0.000000  256.6877 9.059514 ?        ?        ?              ?        
1 1 1 -2  11 8  o 102.8141 7.297181  31.73394       4.486979  31.73394       4.486979  0.000000       0.000000  102.8141 7.297181 ?        ?        ?              ?        
1 1 1 -2  11 9  f 150.9418 7.373938  68.42773       6.656642  68.42773       6.656642  0.000000       0.000000  150.9418 7.373938 ?        ?        ?              ?        
1 1 1 -2  11 10 o 127.3489 7.118506  48.71371       5.421635  48.71371       5.421635  0.000000       0.000000  127.3489 7.118506 ?        ?        ?              ?        
1 1 1 -2  11 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -2  11 12 o 159.4527 6.350970  80.18812       5.577721  86.87416       6.859176  67.13641       9.583429  170.0187 6.745729 148.8867 10.76264 21.13202       12.70194 
1 1 1 -2  11 13 o 145.2639 7.180892  63.50372       6.238532  63.50372       6.238532  0.000000       0.000000  145.2639 7.180892 ?        ?        ?              ?        
1 1 1 -2  11 14 o 226.1839 8.582707  155.8981       11.59964  165.3341       16.71763  147.1377       16.10809  232.8241 12.00606 219.5437 12.26808 13.28035       17.16541 
1 1 1 -2  11 15 o 28.99467 8.634803  0.1734740      2.606802  -1.360046      3.796014  1.542070       3.586086  26.57819 11.83450 31.41114 12.57712 -4.832951      17.26961 
1 1 1 -2  11 16 o 82.32799 6.353865  20.38131       2.890588  20.12000       3.468490  20.97544       5.230008  81.67932 7.100388 82.97666 10.53902 -1.297340      12.70773 
1 1 1 -2  11 17 o 183.6001 6.727684  101.9207       7.002405  100.6939       8.606072  104.3239       12.04522  182.4503 7.887043 184.7500 10.90144 -2.299744      13.45537 
1 1 1 -2  11 18 o 212.1202 8.522632  138.3060       10.79968  143.6296       15.73699  133.5669       14.84788  215.9028 12.18757 208.3376 11.91655 7.565155       17.04526 
1 1 1 -2  11 19 o 37.02466 9.130557  3.527570       2.689187  0.5192124      4.018785  5.966840       3.618762  30.55029 12.87679 43.49902 12.94823 -12.94873      18.26111 
1 1 1 -2  11 20 o 30.95780 8.218365  2.306072       1.922993  2.515477       2.253469  1.745030       3.688550  29.95041 10.34747 31.96518 12.77090 -2.014767      16.43673 
1 1 1 -2  11 21 f 24.58572 7.410191  -0.5523518     1.497602  -1.126337      1.644774  2.231273       3.622106  16.31503 7.472931 32.85642 12.79840 -16.54140      14.82038 
1 1 1 -2  11 22 o 26.57310 9.160088  1.979957       1.765488  1.979957       1.765488  0.000000       0.000000  26.57310 9.160088 ?        ?        ?              ?        
1 1 1 -2  11 23 o 92.13539 11.94875  34.00415       5.674406  15.23456       10.01524  42.87796       6.886343  66.32188 21.81261 117.9489 9.762217 -51.62703      23.89750 
1 1 1 -2  11 24 o 88.68404 8.163599  23.72092       3.977935  14.74978       5.104500  37.59500       6.347921  67.11864 13.18676 110.2494 9.627398 -43.13079      16.32720 
1 1 1 -2  11 25 o 45.22654 17.24502  5.714405       6.477160  5.714405       6.477160  0.000000       0.000000  45.22654 17.24502 ?        ?        ?              ?        
1 1 1 -2  11 26 o 115.2294 9.387176  43.11629       6.214198  44.92509       10.37006  42.10284       7.762253  115.7196 14.98401 114.7391 11.31175 0.9804840      18.77435 
1 1 1 -2  11 27 o 56.17453 12.56042  11.18622       4.515839  14.41838       7.860358  9.593841       5.517221  60.84006 19.26742 51.50900 16.11902 9.331059       25.12083 
1 1 1 -2  11 28 o 52.71420 11.51451  9.824849       4.006140  14.97357       6.511106  6.688332       5.081933  61.99532 17.03563 43.43307 15.49592 18.56224       23.02903 
1 1 1 -2  11 29 o 74.27995 10.19462  22.26172       4.651428  8.133880       6.670739  35.63123       6.489241  45.47465 17.46226 103.0852 10.52570 -57.61058      20.38923 
1 1 1 -2  12 1  o 122.4685 6.702148  45.00580       4.908904  45.00580       4.908904  0.000000       0.000000  122.4685 6.702148 ?        ?        ?              ?        
1 1 1 -2  12 2  o 270.2596 9.408049  219.9300       15.20642  219.9300       15.20642  0.000000       0.000000  270.2596 9.408049 ?        ?        ?              ?        
1 1 1 -2  12 3  o 349.5533 11.31599  369.1447       23.65660  369.1447       23.65660  0.000000       0.000000  349.5533 11.31599 ?        ?        ?              ?        
1 1 1 -2  12 4  o 256.9011 9.093746  198.7167       13.97189  198.7167       13.97189  0.000000       0.000000  256.9011 9.093746 ?        ?        ?              ?        
1 1 1 -2  12 5  o 440.3181 13.69607  589.2415       36.06690  589.2415       36.06690  0.000000       0.000000  440.3181 13.69607 ?        ?        ?              ?        
1 1 1 -2  12 6  o 108.9966 10.49091  35.88673       6.838683  35.88673       6.838683  0.000000       0.000000  108.9966 10.49091 ?        ?        ?              ?        
1 1 1 -2  12 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -2  12 8  o 109.4356 9.994754  36.19232       6.541492  36.19232       6.541492  0.000000       0.000000  109.4356 9.994754 ?        ?        ?              ?        
1 1 1 -2  12 9  o 206.6322 8.200238  128.6664       10.13377  128.6664       10.13377  0.000000       0.000000  206.6322 8.200238 ?        ?        ?              ?        
1 1 1 -2  12 10 o 193.4933 11.45295  113.7978       13.25348  113.7978       13.25348  0.000000       0.000000  193.4933 11.45295 ?        ?        ?              ?        
1 1 1 -2  12 11 f 109.0895 7.304600  35.84586       4.765688  35.84586       4.765688  0.000000       0.000000  109.0895 7.304600 ?        ?        ?              ?        
1 1 1 -2  12 12 o 67.79687 8.262492  13.88433       3.350171  13.88433       3.350171  0.000000       0.000000  67.79687 8.262492 ?        ?        ?              ?        
1 1 1 -2  12 13 o 150.6088 7.411759  68.43043       6.676024  68.43043       6.676024  0.000000       0.000000  150.6088 7.411759 ?        ?        ?              ?        
1 1 1 -2  12 14 o 115.1416 7.113060  39.99520       4.898182  39.99520       4.898182  0.000000       0.000000  115.1416 7.113060 ?        ?        ?              ?        
1 1 1 -2  12 15 o 48.47702 8.394030  6.756074       2.303066  5.256949       2.773821  10.08311       4.132265  40.78226 11.08307 56.17179 12.60970 -15.38953      16.78806 
1 1 1 -2  12 16 o 62.22393 8.361573  11.37063       2.972839  15.54647       4.999270  9.086174       3.697647  71.09553 11.75758 53.35233 11.89214 17.74320       16.72315 
1 1 1 -2  12 17 o 107.9236 5.446964  34.15845       3.282930  32.26567       3.938080  38.47053       5.943972  103.4054 6.367883 112.4418 8.838989 -9.036453      10.89393 
1 1 1 -2  12 18 o 175.7940 7.620698  93.54375       7.942422  106.8361       12.25722  83.92311       10.42780  186.2886 11.00169 165.2994 10.54813 20.98924       15.24140 
1 1 1 -2  12 19 o 117.5901 6.248126  42.11053       4.152985  41.92951       5.099262  42.46711       7.157063  117.6026 7.250101 117.5776 10.17803 0.2500916E-01  12.49625 
1 1 1 -2  12 20 o 66.83620 7.473172  13.79614       2.700239  13.49246       3.254256  14.46735       4.838042  66.54428 8.177013 67.12812 12.51118 -0.5838394     14.94634 
1 1 1 -2  12 21 o 26.52260 8.342895  -2.028677      2.856188  -6.422130      4.505323  0.9235952      3.693186  23.00151 11.07503 30.04370 12.48036 -7.042189      16.68579 
1 1 1 -2  12 22 o 164.9717 11.84545  85.34603       11.68711  85.34603       11.68711  0.000000       0.000000  164.9717 11.84545 ?        ?        ?              ?        
1 1 1 -2  12 23 o 162.9650 12.49947  84.41447       12.18238  84.41447       12.18238  0.000000       0.000000  162.9650 12.49947 ?        ?        ?              ?        
1 1 1 -2  12 24 o 51.42526 9.512416  8.070840       3.568074  0.6413800      4.937549  16.19100       5.161967  32.84711 14.07371 70.00341 12.80136 -37.15630      19.02483 
1 1 1 -2  12 25 o 54.06320 9.473228  8.953586       2.713451  7.838075       3.110712  12.50342       5.549159  48.64087 10.95648 59.48553 15.45716 -10.84467      18.94646 
1 1 1 -2  12 26 o 29.72937 9.857212  -4.095856      3.985994  -0.6892210     7.193280  -5.605406      4.788373  35.44522 15.99487 24.01352 11.52488 11.43169       19.71442 
1 1 1 -2  12 27 o 31.92694 10.28861  -0.7856373     2.897173  4.296188       7.981071  -1.556919      3.109266  41.53732 17.84765 22.31657 10.24127 19.22075       20.57723 
1 1 1 -2  12 28 o 45.78078 10.97590  8.700237       4.084093  1.485529       7.605299  11.62390       4.841392  36.55094 16.47456 55.01062 14.50760 -18.45968      21.95180 
1 1 1 -2  13 1  o 58.59383 8.931977  10.36009       3.130010  10.36009       3.130010  0.000000       0.000000  58.59383 8.931977 ?        ?        ?              ?        
1 1 1 -2  13 2  o 90.50879 10.48785  24.80844       5.677061  24.80844       5.677061  0.000000       0.000000  90.50879 10.48785 ?        ?        ?              ?        
1 1 1 -2  13 3  o 131.2158 7.224848  51.80449       5.669713  51.80449       5.669713  0.000000       0.000000  131.2158 7.224848 ?        ?        ?              ?        
1 1 1 -2  13 4  o 90.18474 10.04986  24.62131       5.420499  24.62131       5.420499  0.000000       0.000000  90.18474 10.04986 ?        ?        ?              ?        
1 1 1 -2  13 5  o 92.77883 10.07292  26.07243       5.589211  26.07243       5.589211  0.000000       0.000000  92.77883 10.07292 ?        ?        ?              ?        
1 1 1 -2  13 6  o 45.13946 11.36977  6.435900       3.067793  6.435900       3.067793  0.000000       0.000000  45.13946 11.36977 ?        ?        ?              ?        
1 1 1 -2  13 7  o 174.3509 7.683128  91.65060       8.011404  91.65060       8.011404  0.000000       0.000000  174.3509 7.683128 ?        ?        ?              ?        
1 1 1 -2  13 8  o 90.81224 7.954313  24.89112       4.320096  24.89112       4.320096  0.000000       0.000000  90.81224 7.954313 ?        ?        ?              ?        
1 1 1 -2  13 9  o 99.85645 10.51308  30.33241       6.278449  30.33241       6.278449  0.000000       0.000000  99.85645 10.51308 ?        ?        ?              ?        
1 1 1 -2  13 10 o 63.57515 13.05402  12.85161       4.797184  12.85161       4.797184  0.000000       0.000000  63.57515 13.05402 ?        ?        ?              ?        
1 1 1 -2  13 11 o 107.7737 7.317772  35.06097       4.716699  35.06097       4.716699  0.000000       0.000000  107.7737 7.317772 ?        ?        ?              ?        
1 1 1 -2  13 12 o 212.3913 8.145914  136.5784       10.34720  136.5784       10.34720  0.000000       0.000000  212.3913 8.145914 ?        ?        ?              ?        
1 1 1 -2  13 13 o 63.18055 8.790204  12.12258       3.321457  12.12258       3.321457  0.000000       0.000000  63.18055 8.790204 ?        ?        ?              ?        
1 1 1 -2  13 14 o 119.1498 7.353888  42.94893       5.240307  42.94893       5.240307  0.000000       0.000000  119.1498 7.353888 ?        ?        ?              ?        
1 1 1 -2  13 15 o 91.79642 7.699252  25.54483       4.226886  25.54483       4.226886  0.000000       0.000000  91.79642 7.699252 ?        ?        ?              ?        
1 1 1 -2  13 16 o 105.2295 7.450228  33.57013       4.688711  33.57013       4.688711  0.000000       0.000000  105.2295 7.450228 ?        ?        ?              ?        
1 1 1 -2  13 17 o 142.3828 11.32945  62.69331       9.647449  62.69331       9.647449  0.000000       0.000000  142.3828 11.32945 ?        ?        ?              ?        
1 1 1 -2  13 18 o 122.8318 8.728417  46.09335       6.411990  46.09335       6.411990  0.000000       0.000000  122.8318 8.728417 ?        ?        ?              ?        
1 1 1 -2  13 19 o 123.1968 7.695451  46.21056       5.669956  46.21056       5.669956  0.000000       0.000000  123.1968 7.695451 ?        ?        ?              ?        
1 1 1 -2  13 20 o 58.17279 8.015386  10.34078       2.788628  10.34078       2.788628  0.000000       0.000000  58.17279 8.015386 ?        ?        ?              ?        
1 1 1 -2  13 21 o 69.55754 10.73888  17.40052       4.639881  7.393312       6.984076  25.30692       6.207860  49.42373 18.09310 89.69136 11.57297 -40.26763      21.47776 
1 1 1 -2  13 22 o 70.24030 11.15836  17.11266       4.521241  15.80641       7.072114  18.01557       5.879737  66.95991 17.47436 73.52068 13.88100 -6.560768      22.31671 
1 1 1 -2  13 23 o 64.69861 9.790012  14.71024       3.760991  19.11052       5.091924  9.427701       5.579087  77.41947 10.99728 51.97774 16.19991 25.44173       19.58002 
1 1 1 -2  13 24 o 46.60654 16.84498  7.398031       6.025921  7.398031       6.025921  0.000000       0.000000  46.60654 16.84498 ?        ?        ?              ?        
1 1 1 -2  13 25 o 101.6156 8.461135  34.60740       5.140887  34.72783       7.350736  34.49211       7.192471  101.6759 12.08833 101.5554 11.84210 0.1205292      16.92227 
1 1 1 -2  13 26 o 34.92043 8.628785  3.218645       2.812746  7.325510       3.553980  -3.666289      4.601608  45.05682 12.66295 24.78405 11.72491 20.27277       17.25757 
1 1 1 -2  14 1  o 123.1973 10.69830  46.20955       7.882463  46.20955       7.882463  0.000000       0.000000  123.1973 10.69830 ?        ?        ?              ?        
1 1 1 -2  14 2  o 213.0089 8.149933  137.1210       10.38241  137.1210       10.38241  0.000000       0.000000  213.0089 8.149933 ?        ?        ?              ?        
1 1 1 -2  14 3  o 191.8132 11.43351  112.3568       13.11609  112.3568       13.11609  0.000000       0.000000  191.8132 11.43351 ?        ?        ?              ?        
1 1 1 -2  14 4  f 101.0452 7.335378  30.80400       4.432865  30.80400       4.432865  0.000000       0.000000  101.0452 7.335378 ?        ?        ?              ?        
1 1 1 -2  14 5  f 116.1172 7.239508  40.67905       5.027499  40.67905       5.027499  0.000000       0.000000  116.1172 7.239508 ?        ?        ?              ?        
1 1 1 -2  14 6  o 152.5663 7.538630  70.29980       6.878557  70.29980       6.878557  0.000000       0.000000  152.5663 7.538630 ?        ?        ?              ?        
1 1 1 -2  14 7  o 81.53868 7.595860  20.09068       3.704136  20.09068       3.704136  0.000000       0.000000  81.53868 7.595860 ?        ?        ?              ?        
1 1 1 -2  14 8  o 104.0360 7.239416  32.68863       4.504364  32.68863       4.504364  0.000000       0.000000  104.0360 7.239416 ?        ?        ?              ?        
1 1 1 -2  14 9  o 138.2796 7.399268  57.80290       6.119178  57.80290       6.119178  0.000000       0.000000  138.2796 7.399268 ?        ?        ?              ?        
1 1 1 -2  14 10 o 26.87936 10.18684  1.603624       2.251453  1.603624       2.251453  0.000000       0.000000  26.87936 10.18684 ?        ?        ?              ?        
1 1 1 -2  14 11 o 154.5515 7.565344  72.33119       6.992752  72.33119       6.992752  0.000000       0.000000  154.5515 7.565344 ?        ?        ?              ?        
1 1 1 -2  14 12 o 93.83267 11.10006  27.08632       6.229104  27.08632       6.229104  0.000000       0.000000  93.83267 11.10006 ?        ?        ?              ?        
1 1 1 -2  14 13 o 138.2615 11.11554  58.91139       9.191330  58.91139       9.191330  0.000000       0.000000  138.2615 11.11554 ?        ?        ?              ?        
1 1 1 -2  14 14 o 125.0495 10.28710  48.05480       7.693449  48.05480       7.693449  0.000000       0.000000  125.0495 10.28710 ?        ?        ?              ?        
1 1 1 -2  14 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -2  14 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -2  14 17 o 119.5650 7.357281  43.48014       5.260993  43.48014       5.260993  0.000000       0.000000  119.5650 7.357281 ?        ?        ?              ?        
1 1 1 -2  14 18 o 95.54364 7.583806  27.84438       4.333465  27.84438       4.333465  0.000000       0.000000  95.54364 7.583806 ?        ?        ?              ?        
1 1 1 -2  14 19 o 134.6052 11.49437  56.99755       9.253233  56.99755       9.253233  0.000000       0.000000  134.6052 11.49437 ?        ?        ?              ?        
1 1 1 -2  14 20 o 174.3649 9.338634  94.52316       9.738421  94.52316       9.738421  0.000000       0.000000  174.3649 9.338634 ?        ?        ?              ?        
1 1 1 -2  14 21 o 161.4016 7.991507  80.57223       7.714055  80.57223       7.714055  0.000000       0.000000  161.4016 7.991507 ?        ?        ?              ?        
1 1 1 -2  14 22 o 29.51065 13.58123  -2.658909      5.521248  -2.658909      5.521248  0.000000       0.000000  29.51065 13.58123 ?        ?        ?              ?        
1 1 1 -2  14 23 o 108.5184 7.953485  36.99997       5.161870  36.99997       5.161870  0.000000       0.000000  108.5184 7.953485 ?        ?        ?              ?        
1 1 1 -2  14 24 o 51.08023 15.03499  9.873615       4.901358  9.873615       4.901358  0.000000       0.000000  51.08023 15.03499 ?        ?        ?              ?        
1 1 1 -2  14 25 o 59.51619 17.95109  15.28674       6.921643  15.28674       6.921643  0.000000       0.000000  59.51619 17.95109 ?        ?        ?              ?        
1 1 1 -2  15 1  o 84.01690 10.66969  21.60143       5.361234  21.60143       5.361234  0.000000       0.000000  84.01690 10.66969 ?        ?        ?              ?        
1 1 1 -2  15 2  o 99.61290 10.41104  30.33732       6.202346  30.33732       6.202346  0.000000       0.000000  99.61290 10.41104 ?        ?        ?              ?        
1 1 1 -2  15 3  o 93.11284 7.686184  26.24683       4.280226  26.24683       4.280226  0.000000       0.000000  93.11284 7.686184 ?        ?        ?              ?        
1 1 1 -2  15 4  o 19.32738 9.407479  -6.066543      3.482173  -6.066543      3.482173  0.000000       0.000000  19.32738 9.407479 ?        ?        ?              ?        
1 1 1 -2  15 5  o 148.0064 7.466257  66.30206       6.608910  66.30206       6.608910  0.000000       0.000000  148.0064 7.466257 ?        ?        ?              ?        
1 1 1 -2  15 6  o 114.5318 7.368666  39.70284       5.047324  39.70284       5.047324  0.000000       0.000000  114.5318 7.368666 ?        ?        ?              ?        
1 1 1 -2  15 7  o 78.07982 8.101499  18.50697       3.783123  18.50697       3.783123  0.000000       0.000000  78.07982 8.101499 ?        ?        ?              ?        
1 1 1 -2  15 8  o 35.06683 11.85194  3.578634       2.953235  3.578634       2.953235  0.000000       0.000000  35.06683 11.85194 ?        ?        ?              ?        
1 1 1 -2  15 9  o 201.5998 11.91573  125.8237       14.36670  125.8237       14.36670  0.000000       0.000000  201.5998 11.91573 ?        ?        ?              ?        
1 1 1 -2  15 10 o 83.49125 7.872033  21.17885       3.930739  21.17885       3.930739  0.000000       0.000000  83.49125 7.872033 ?        ?        ?              ?        
1 1 1 -2  15 11 o 116.7544 7.409833  41.36574       5.174020  41.36574       5.174020  0.000000       0.000000  116.7544 7.409833 ?        ?        ?              ?        
1 1 1 -2  15 12 o 81.93381 10.88570  20.74360       5.334155  20.74360       5.334155  0.000000       0.000000  81.93381 10.88570 ?        ?        ?              ?        
1 1 1 -2  15 13 o 177.8218 8.190676  96.42602       8.710662  96.42602       8.710662  0.000000       0.000000  177.8218 8.190676 ?        ?        ?              ?        
1 1 1 -2  15 14 o 50.65660 11.47095  8.283335       3.394462  8.283335       3.394462  0.000000       0.000000  50.65660 11.47095 ?        ?        ?              ?        
1 1 1 -2  15 15 o 152.1004 12.34326  72.75599       11.22811  72.75599       11.22811  0.000000       0.000000  152.1004 12.34326 ?        ?        ?              ?        
1 1 1 -2  15 16 o 86.49157 14.37063  24.09706       7.433544  24.09706       7.433544  0.000000       0.000000  86.49157 14.37063 ?        ?        ?              ?        
1 1 1 -2  15 17 o 70.59760 8.751810  15.38334       3.695167  15.38334       3.695167  0.000000       0.000000  70.59760 8.751810 ?        ?        ?              ?        
1 1 1 -2  15 18 o 126.0839 8.145253  49.05477       6.142013  49.05477       6.142013  0.000000       0.000000  126.0839 8.145253 ?        ?        ?              ?        
1 1 1 -2  15 19 o 57.64461 11.65156  11.00346       3.878735  11.00346       3.878735  0.000000       0.000000  57.64461 11.65156 ?        ?        ?              ?        
1 1 1 -2  15 20 o 23.06167 9.862945  0.1931628      2.416998  0.1931628      2.416998  0.000000       0.000000  23.06167 9.862945 ?        ?        ?              ?        
1 1 1 -2  15 21 o 79.07082 9.294844  20.00189       4.395463  20.00189       4.395463  0.000000       0.000000  79.07082 9.294844 ?        ?        ?              ?        
1 1 1 -2  15 22 o 60.48932 7.918922  11.60424       2.864778  11.60424       2.864778  0.000000       0.000000  60.48932 7.918922 ?        ?        ?              ?        
1 1 1 -2  15 23 o 23.48068 9.695732  0.8949857      2.209863  0.8949857      2.209863  0.000000       0.000000  23.48068 9.695732 ?        ?        ?              ?        
1 1 1 -2  16 1  o 93.81487 7.250457  26.67470       4.068023  26.67470       4.068023  0.000000       0.000000  93.81487 7.250457 ?        ?        ?              ?        
1 1 1 -2  16 2  o 159.0434 7.640874  76.78358       7.267836  76.78358       7.267836  0.000000       0.000000  159.0434 7.640874 ?        ?        ?              ?        
1 1 1 -2  16 3  o 68.21555 7.816870  14.13741       3.189059  14.13741       3.189059  0.000000       0.000000  68.21555 7.816870 ?        ?        ?              ?        
1 1 1 -2  16 4  o 197.1425 11.56752  120.3423       13.63850  120.3423       13.63850  0.000000       0.000000  197.1425 11.56752 ?        ?        ?              ?        
1 1 1 -2  16 5  o 64.49986 13.58243  13.49371       5.073842  13.49371       5.073842  0.000000       0.000000  64.49986 13.58243 ?        ?        ?              ?        
1 1 1 -2  16 6  o 35.72299 11.38644  3.901236       2.741779  3.901236       2.741779  0.000000       0.000000  35.72299 11.38644 ?        ?        ?              ?        
1 1 1 -2  16 7  o 88.25245 7.762398  23.68591       4.097029  23.68591       4.097029  0.000000       0.000000  88.25245 7.762398 ?        ?        ?              ?        
1 1 1 -2  16 8  o 124.3050 10.61128  47.71368       7.888648  47.71368       7.888648  0.000000       0.000000  124.3050 10.61128 ?        ?        ?              ?        
1 1 1 -2  16 9  o 63.41147 13.89562  13.15627       5.124227  13.15627       5.124227  0.000000       0.000000  63.41147 13.89562 ?        ?        ?              ?        
1 1 1 -2  16 10 o 43.76036 11.72833  6.179918       3.131834  6.179918       3.131834  0.000000       0.000000  43.76036 11.72833 ?        ?        ?              ?        
1 1 1 -2  16 11 o 117.9445 7.924038  42.46511       5.589470  42.46511       5.589470  0.000000       0.000000  117.9445 7.924038 ?        ?        ?              ?        
1 1 1 -2  16 12 o 132.8585 7.592652  53.86459       6.032941  53.86459       6.032941  0.000000       0.000000  132.8585 7.592652 ?        ?        ?              ?        
1 1 1 -2  16 13 o 28.77566 13.38221  -4.151762      5.571866  -4.151762      5.571866  0.000000       0.000000  28.77566 13.38221 ?        ?        ?              ?        
1 1 1 -2  16 14 o 107.8334 8.273162  35.78395       5.335450  35.78395       5.335450  0.000000       0.000000  107.8334 8.273162 ?        ?        ?              ?        
1 1 1 -2  16 15 o 25.69334 10.34419  1.094579       2.440315  1.094579       2.440315  0.000000       0.000000  25.69334 10.34419 ?        ?        ?              ?        
1 1 1 -2  16 16 o 49.88597 12.07871  8.315693       3.565208  8.315693       3.565208  0.000000       0.000000  49.88597 12.07871 ?        ?        ?              ?        
1 1 1 -2  16 17 o 56.40115 10.85062  10.48570       3.527182  10.48570       3.527182  0.000000       0.000000  56.40115 10.85062 ?        ?        ?              ?        
1 1 1 -2  16 18 o 58.52010 16.30515  12.68591       5.919097  12.68591       5.919097  0.000000       0.000000  58.52010 16.30515 ?        ?        ?              ?        
1 1 1 -2  16 19 o 77.29451 18.03252  23.44006       8.183278  23.44006       8.183278  0.000000       0.000000  77.29451 18.03252 ?        ?        ?              ?        
1 1 1 -2  16 20 o 99.40098 8.885060  31.90575       5.281987  31.90575       5.281987  0.000000       0.000000  99.40098 8.885060 ?        ?        ?              ?        
1 1 1 -2  16 21 o 39.31017 10.18854  5.361425       2.415014  5.361425       2.415014  0.000000       0.000000  39.31017 10.18854 ?        ?        ?              ?        
1 1 1 -2  17 1  o 127.1156 8.081420  49.32057       6.143738  49.32057       6.143738  0.000000       0.000000  127.1156 8.081420 ?        ?        ?              ?        
1 1 1 -2  17 2  o 68.98556 8.862729  14.58861       3.656554  14.58861       3.656554  0.000000       0.000000  68.98556 8.862729 ?        ?        ?              ?        
1 1 1 -2  17 3  o 118.3839 7.920725  42.76044       5.607945  42.76044       5.607945  0.000000       0.000000  118.3839 7.920725 ?        ?        ?              ?        
1 1 1 -2  17 4  o 77.28185 8.635566  18.29933       3.991302  18.29933       3.991302  0.000000       0.000000  77.28185 8.635566 ?        ?        ?              ?        
1 1 1 -2  17 5  o 67.84164 13.36627  15.02103       5.230268  15.02103       5.230268  0.000000       0.000000  67.84164 13.36627 ?        ?        ?              ?        
1 1 1 -2  17 6  o 123.4106 11.01242  47.47515       8.127957  47.47515       8.127957  0.000000       0.000000  123.4106 11.01242 ?        ?        ?              ?        
1 1 1 -2  17 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -2  17 8  o 52.07580 16.43473  9.023920       5.722833  9.023920       5.722833  0.000000       0.000000  52.07580 16.43473 ?        ?        ?              ?        
1 1 1 -2  17 9  o 111.7121 8.069079  38.30564       5.391012  38.30564       5.391012  0.000000       0.000000  111.7121 8.069079 ?        ?        ?              ?        
1 1 1 -2  17 10 o 20.31790 9.386002  -1.963597      2.673056  -1.963597      2.673056  0.000000       0.000000  20.31790 9.386002 ?        ?        ?              ?        
1 1 1 -2  17 11 o 94.40009 8.461486  27.55087       4.777111  27.55087       4.777111  0.000000       0.000000  94.40009 8.461486 ?        ?        ?              ?        
1 1 1 -2  17 12 f 53.26773 16.71852  9.899590       5.930357  9.899590       5.930357  0.000000       0.000000  53.26773 16.71852 ?        ?        ?              ?        
1 1 1 -2  17 13 o 48.01529 17.52066  7.603010       6.541543  7.603010       6.541543  0.000000       0.000000  48.01529 17.52066 ?        ?        ?              ?        
1 1 1 -2  17 14 o 99.54993 8.949883  31.18335       5.328496  31.18335       5.328496  0.000000       0.000000  99.54993 8.949883 ?        ?        ?              ?        
1 1 1 -2  17 15 o 43.90936 12.45909  6.640009       3.423441  6.640009       3.423441  0.000000       0.000000  43.90936 12.45909 ?        ?        ?              ?        
1 1 1 -2  17 16 o 26.13394 10.95671  0.8627788      2.884585  0.8627788      2.884585  0.000000       0.000000  26.13394 10.95671 ?        ?        ?              ?        
1 1 1 -2  17 17 o 30.58532 12.40571  2.114647       3.538247  2.114647       3.538247  0.000000       0.000000  30.58532 12.40571 ?        ?        ?              ?        
1 1 1 -2  17 18 f 62.84708 12.61334  14.17961       4.576108  14.17961       4.576108  0.000000       0.000000  62.84708 12.61334 ?        ?        ?              ?        
1 1 1 -2  18 1  o 66.28448 14.83292  14.91001       5.733249  14.91001       5.733249  0.000000       0.000000  66.28448 14.83292 ?        ?        ?              ?        
1 1 1 -2  18 2  f 32.46422 13.60752  1.178416       4.447505  1.178416       4.447505  0.000000       0.000000  32.46422 13.60752 ?        ?        ?              ?        
1 1 1 -2  18 3  o 34.18666 12.93377  2.984842       3.625408  2.984842       3.625408  0.000000       0.000000  34.18666 12.93377 ?        ?        ?              ?        
1 1 1 -2  18 4  o 74.85934 9.686394  17.51426       4.336651  17.51426       4.336651  0.000000       0.000000  74.85934 9.686394 ?        ?        ?              ?        
1 1 1 -2  18 5  o 71.03656 10.02053  15.84632       4.257150  15.84632       4.257150  0.000000       0.000000  71.03656 10.02053 ?        ?        ?              ?        
1 1 1 -2  18 6  o 124.8691 7.797985  48.10508       5.823493  48.10508       5.823493  0.000000       0.000000  124.8691 7.797985 ?        ?        ?              ?        
1 1 1 -2  18 7  o 114.4259 8.373517  40.66718       5.730315  40.66718       5.730315  0.000000       0.000000  114.4259 8.373517 ?        ?        ?              ?        
1 1 1 -2  18 8  f 103.0119 12.24714  34.53318       7.545156  34.53318       7.545156  0.000000       0.000000  103.0119 12.24714 ?        ?        ?              ?        
1 1 1 -2  18 9  o 54.36885 11.49673  9.872022       3.621435  9.872022       3.621435  0.000000       0.000000  54.36885 11.49673 ?        ?        ?              ?        
1 1 1 -2  18 10 o 83.93245 8.955045  22.23582       4.495148  22.23582       4.495148  0.000000       0.000000  83.93245 8.955045 ?        ?        ?              ?        
1 1 1 -2  18 11 o 50.99516 17.57020  9.714421       6.495217  9.714421       6.495217  0.000000       0.000000  50.99516 17.57020 ?        ?        ?              ?        
1 1 1 -2  18 12 o 43.80476 12.36133  6.693279       3.379529  6.693279       3.379529  0.000000       0.000000  43.80476 12.36133 ?        ?        ?              ?        
1 1 1 -2  18 13 o 47.37144 11.99676  7.878784       3.402403  7.878784       3.402403  0.000000       0.000000  47.37144 11.99676 ?        ?        ?              ?        
1 1 1 -2  18 14 o 64.62821 10.56389  13.93770       4.083123  13.93770       4.083123  0.000000       0.000000  64.62821 10.56389 ?        ?        ?              ?        
1 1 1 -2  18 15 o 20.33113 9.579610  -2.527967      3.016067  -2.527967      3.016067  0.000000       0.000000  20.33113 9.579610 ?        ?        ?              ?        
1 1 1 -2  19 1  o 68.23383 15.99230  17.06270       6.412375  17.06270       6.412375  0.000000       0.000000  68.23383 15.99230 ?        ?        ?              ?        
1 1 1 -2  19 2  f 50.22291 13.57861  8.900081       4.176250  8.900081       4.176250  0.000000       0.000000  50.22291 13.57861 ?        ?        ?              ?        
1 1 1 -2  19 3  o 58.24456 11.18615  11.40423       3.754935  11.40423       3.754935  0.000000       0.000000  58.24456 11.18615 ?        ?        ?              ?        
1 1 1 -2  19 4  o 27.84388 11.96542  0.5327227      3.588020  0.5327227      3.588020  0.000000       0.000000  27.84388 11.96542 ?        ?        ?              ?        
1 1 1 -2  19 5  o 22.34598 10.25292  -1.641003      3.114423  -1.641003      3.114423  0.000000       0.000000  22.34598 10.25292 ?        ?        ?              ?        
1 1 1 -2  19 6  o 55.21947 11.96165  10.54638       3.836054  10.54638       3.836054  0.000000       0.000000  55.21947 11.96165 ?        ?        ?              ?        
1 1 1 -2  19 7  o 30.27721 12.11695  2.138490       3.326626  2.138490       3.326626  0.000000       0.000000  30.27721 12.11695 ?        ?        ?              ?        
1 1 1 -2  19 8  o 26.07032 11.22332  0.4823534      3.167401  0.4823534      3.167401  0.000000       0.000000  26.07032 11.22332 ?        ?        ?              ?        
1 1 1 -2  19 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -2  19 10 f 55.63983 10.73478  10.67278       3.442689  10.67278       3.442689  0.000000       0.000000  55.63983 10.73478 ?        ?        ?              ?        
1 1 1 -1  0  1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -1  0  2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -1  0  3  o 80.48958 5.214964  19.87375       2.460844  20.27739       3.460297  19.46071       3.500367  81.37344 7.242179 79.60571 7.505614 -0.000000      0.000000 
1 1 1 -1  0  4  o 14.04547 5.078719  0.8341785      0.5574675 0.5553714      0.7813011 1.123321       0.7956510 12.05961 6.887894 16.03133 7.465283 -0.000000      0.000000 
1 1 1 -1  0  5  f 141.5601 6.364009  60.75599       5.332514  62.62628       7.464386  58.80656       7.620669  143.8638 8.749670 139.2563 9.243687 -0.000000      0.000000 
1 1 1 -1  0  6  o 330.0186 15.05367  328.6171       29.57089  0.000000       0.000000  328.6171       29.57089  330.0186 15.05367 330.0186 15.05367 -0.000000      0.000000 
1 1 1 -1  0  7  o 571.9286 17.06009  991.4634       58.11730  990.6221       82.02477  992.3113       82.35680  571.6962 24.08741 572.1610 24.16575 -0.000000      0.000000 
1 1 1 -1  0  8  o 569.0549 16.98647  983.8005       57.47652  916.9490       81.07485  1051.347       81.49494  549.2250 24.79762 588.8849 23.22151 -0.000000      0.000000 
1 1 1 -1  0  9  f 148.4962 6.715714  66.84076       5.905245  66.30370       8.207139  67.41727       8.503287  147.8989 9.364632 149.0934 9.628443 -0.000000      0.000000 
1 1 1 -1  0  10 o 293.5530 13.77877  260.3980       24.06898  260.3980       24.06898  0.000000       0.000000  293.5530 13.77877 293.5530 13.77877 -0.000000      0.000000 
1 1 1 -1  0  11 o 18.15613 6.460892  0.9909797      1.110204  2.567138       1.505171  -0.8896772     1.644147  24.70085 10.24100 11.61141 7.880006 -0.000000      0.000000 
1 1 1 -1  0  12 o 74.07620 9.156685  17.17092       3.890100  0.000000       0.000000  17.17092       3.890100  74.07620 9.156685 74.07620 9.156685 -0.000000      0.000000 
1 1 1 -1  0  13 o 415.4662 18.20670  521.9696       45.04134  521.9696       45.04134  0.000000       0.000000  415.4662 18.20670 415.4662 18.20670 -0.000000      0.000000 
1 1 1 -1  0  14 o 476.4851 20.49681  686.6971       58.16343  686.6971       58.16343  0.000000       0.000000  476.4851 20.49681 476.4851 20.49681 -0.000000      0.000000 
1 1 1 -1  0  15 o 263.5982 13.32624  209.8225       20.88605  0.000000       0.000000  209.8225       20.88605  263.5982 13.32624 263.5982 13.32624 -0.000000      0.000000 
1 1 1 -1  0  16 o 693.6705 29.20054  1462.034       120.6527  0.000000       0.000000  1462.034       120.6527  693.6705 29.20054 693.6705 29.20054 -0.000000      0.000000 
1 1 1 -1  0  17 o 537.4496 16.29786  875.3266       52.16000  878.4821       73.26145  872.0828       74.27984  538.5005 22.84145 536.3986 23.25401 -0.000000      0.000000 
1 1 1 -1  0  18 o 486.6357 20.96757  717.9407       60.76597  717.9407       60.76597  0.000000       0.000000  486.6357 20.96757 486.6357 20.96757 -0.000000      0.000000 
1 1 1 -1  0  19 o 455.6320 14.22258  630.5522       38.56911  636.9994       53.98213  623.8289       55.12576  458.1375 19.78584 453.1264 20.43642 -0.000000      0.000000 
1 1 1 -1  0  20 o 100.2726 7.679630  30.97021       4.449030  27.71556       6.007642  34.92301       6.620695  94.22025 11.06027 106.3250 10.65727 -0.000000      0.000000 
1 1 1 -1  0  21 f 345.1527 15.87677  361.7620       32.61533  361.7620       32.61533  0.000000       0.000000  345.1527 15.87677 345.1527 15.87677 -0.000000      0.000000 
1 1 1 -1  0  22 o 107.2566 11.94641  35.87357       7.419913  0.000000       0.000000  35.87357       7.419913  107.2566 11.94641 107.2566 11.94641 -0.000000      0.000000 
1 1 1 -1  0  23 o 98.53458 10.70738  30.22755       6.120932  30.22755       6.120932  0.000000       0.000000  98.53458 10.70738 98.53458 10.70738 -0.000000      0.000000 
1 1 1 -1  0  24 o 36.71996 11.70109  5.209719       3.049078  2.326526       3.985844  9.277148       4.734166  25.75827 15.17711 47.68164 17.81341 -0.000000      0.000000 
1 1 1 -1  0  25 o 103.5526 7.959668  32.70038       4.696481  29.55290       5.995551  37.69859       7.555362  97.29210 10.62601 109.8131 11.85382 -0.000000      0.000000 
1 1 1 -1  0  26 o 95.93832 11.07827  28.90899       6.135919  28.90899       6.135919  0.000000       0.000000  95.93832 11.07827 95.93832 11.07827 -0.000000      0.000000 
1 1 1 -1  0  27 o 265.4444 13.39256  216.4189       21.13750  216.4189       21.13750  0.000000       0.000000  265.4444 13.39256 265.4444 13.39256 -0.000000      0.000000 
1 1 1 -1  0  28 o 278.0467 10.47188  239.8910       17.19690  244.3848       23.24845  234.4612       25.55505  281.5269 13.88494 274.5665 15.67960 -0.000000      0.000000 
1 1 1 -1  0  29 o 145.0556 12.94159  65.83178       11.02159  0.000000       0.000000  65.83178       11.02159  145.0556 12.94159 145.0556 12.94159 -0.000000      0.000000 
1 1 1 -1  0  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -1  0  31 o 77.25728 12.59766  21.29401       4.689462  21.36506       5.665242  21.13936       8.357891  80.68279 12.67501 73.83176 21.77494 -0.000000      0.000000 
1 1 1 -1  0  32 o 159.9755 8.993991  81.59654       8.239817  84.42860       10.64286  77.35902       13.01857  164.6574 10.91778 155.2935 14.29579 -0.000000      0.000000 
1 1 1 -1  0  33 o 17.36049 11.74189  -1.446947      3.587954  -1.446947      3.587954  0.000000       0.000000  17.36049 11.74189 17.36049 11.74189 -0.000000      0.000000 
1 1 1 -1  0  34 o 67.90678 14.36234  16.45748       5.131283  16.45748       5.131283  0.000000       0.000000  67.90678 14.36234 67.90678 14.36234 -0.000000      0.000000 
1 1 1 -1  0  35 o 36.27866 13.86496  6.711661       3.745523  6.579108       4.154971  7.286524       8.652747  36.29908 17.04661 36.25824 21.87148 -0.000000      0.000000 
1 1 1 -1  1  1  o 154.2773 6.690699  71.33309       6.170075  69.04141       8.758143  73.59123       8.693821  151.8108 9.646352 156.7439 9.274141 -4.933105      13.38140 
1 1 1 -1  1  2  o 268.6107 12.97523  216.4756       20.84416  216.4756       20.84416  0.000000       0.000000  268.6107 12.97523 ?        ?        ?              ?        
1 1 1 -1  1  3  o 326.7533 10.26193  320.6708       20.05039  327.5605       28.36611  313.7914       28.34498  330.2758 14.36074 323.2309 14.66280 7.044922       20.52385 
1 1 1 -1  1  4  o 247.3396 8.366352  183.4868       12.37584  183.2471       17.51648  183.7256       17.48772  247.1773 11.84928 247.5020 11.81431 -0.3246460     16.73270 
1 1 1 -1  1  5  o 25.78932 4.997352  1.948521       0.7610143 2.437992       1.317784  1.703600       0.9321657 28.08468 7.641934 23.49396 6.441656 4.590729       9.994703 
1 1 1 -1  1  6  o 700.9624 20.66967  1501.827       86.64418  1481.056       122.5842  1522.564       122.4826  696.0054 29.44935 705.9194 29.01168 -9.914063      41.33935 
1 1 1 -1  1  7  o 343.8558 7.719769  354.8204       15.87494  350.8104       22.40865  358.8606       22.49269  341.9008 10.95896 345.8107 10.87569 -3.909943      15.43954 
1 1 1 -1  1  8  o 437.3328 9.436980  575.5306       24.68259  574.3646       34.87088  576.7014       34.94213  436.8889 13.34583 437.7767 13.34598 -0.8878174     18.87396 
1 1 1 -1  1  9  o 127.8345 5.584577  50.81275       3.978239  54.61969       4.923981  43.65647       6.751055  135.0506 6.096400 120.6183 9.358628 14.43233       11.16915 
1 1 1 -1  1  10 o 108.6299 4.287608  35.35035       2.784855  35.98123       3.920224  34.70765       3.956789  109.6109 5.980135 107.6490 6.145918 1.961891       8.575215 
1 1 1 -1  1  11 o 421.5626 18.35411  538.8660       46.27450  0.000000       0.000000  538.8660       46.27450  ?        ?        421.5626 18.35411 ?              ?        
1 1 1 -1  1  12 o 380.2435 8.432048  434.6993       19.17437  429.3139       27.08303  440.1116       27.15042  377.8719 11.98412 382.6150 11.86501 -4.743042      16.86410 
1 1 1 -1  1  13 o 463.4912 12.31019  648.4818       32.05700  647.9142       39.13763  649.6387       55.88016  463.9675 14.10460 463.0150 20.17977 0.9524841      24.62038 
1 1 1 -1  1  14 o 602.5447 12.64637  1095.580       45.55676  1061.790       64.37865  1129.472       64.47544  593.1578 18.14785 611.9315 17.61754 -18.77368      25.29273 
1 1 1 -1  1  15 o 348.5562 9.524335  362.4480       18.83851  357.1704       23.14939  372.7957       32.41465  345.0651 11.21740 352.0473 15.39551 -6.982147      19.04867 
1 1 1 -1  1  16 o 370.7990 10.06118  411.7777       21.13900  408.6009       25.97858  418.0032       36.36673  368.9932 11.77201 372.6047 16.31960 -3.611481      20.12237 
1 1 1 -1  1  17 o 668.4401 17.47336  1377.641       65.45035  1310.759       112.9923  1411.412       80.29214  653.8483 28.89519 683.0320 19.65557 -29.18372      34.94672 
1 1 1 -1  1  18 o 48.13932 9.726533  7.093827       2.978686  5.536592       4.182249  8.696945       4.243414  43.53873 14.08257 52.73991 13.42024 -9.201176      19.45307 
1 1 1 -1  1  19 o 67.93884 8.925211  14.34816       3.514709  11.88542       5.072314  16.62272       4.874672  61.53838 14.08623 74.33932 10.96429 -12.80094      17.85042 
1 1 1 -1  1  20 o 178.2590 6.520720  95.15849       6.705344  96.84316       11.09557  94.18925       8.416008  179.3793 10.34262 177.1386 7.944136 2.240753       13.04144 
1 1 1 -1  1  21 o 162.4354 5.410265  79.27097       5.250741  74.89854       7.396290  83.71355       7.455402  157.9013 7.832168 166.9696 7.465991 -9.068283      10.82053 
1 1 1 -1  1  22 o 100.5338 6.254606  30.79059       3.596342  31.69247       4.510986  29.21753       5.957547  102.6902 7.345074 98.37735 10.12572 4.312859       12.50921 
1 1 1 -1  1  23 o 225.6949 7.354372  152.3698       9.553664  161.0835       16.02353  147.5637       11.90019  230.2877 11.63432 221.1021 8.999427 9.185593       14.70874 
1 1 1 -1  1  24 o 301.1807 10.25897  279.3463       18.47888  279.9063       26.11738  278.7849       26.14880  301.4974 14.48437 300.8640 14.53233 0.6334229      20.51794 
1 1 1 -1  1  25 o 75.16223 8.108877  17.76291       3.438287  12.52336       4.796974  23.29872       4.930728  62.69994 13.20939 87.62452 9.408906 -24.92458      16.21775 
1 1 1 -1  1  26 o 207.4945 8.695032  132.3028       10.71838  130.7580       14.32399  134.2683       16.15721  206.4438 11.60155 208.5452 12.95448 -2.101456      17.39006 
1 1 1 -1  1  27 o 147.7945 7.747623  66.18848       6.848146  66.18848       6.848146  0.000000       0.000000  147.7945 7.747623 ?        ?        ?              ?        
1 1 1 -1  1  28 o 193.5624 8.321057  122.6419       8.620107  99.37415       15.31386  133.4338       10.42930  177.7072 14.40898 209.4176 8.327133 -31.71040      16.64211 
1 1 1 -1  1  29 o 88.72321 6.496351  24.08536       3.374806  24.03269       4.351873  24.16481       5.345229  88.81253 8.193239 88.63389 10.08371 0.1786423      12.99270 
1 1 1 -1  1  30 o 196.1176 11.75115  120.1020       13.78298  0.000000       0.000000  120.1020       13.78298  ?        ?        196.1176 11.75115 ?              ?        
1 1 1 -1  1  31 o 175.2894 11.35026  96.44880       11.89892  0.000000       0.000000  96.44880       11.89892  ?        ?        175.2894 11.35026 ?              ?        
1 1 1 -1  1  32 o 40.17744 9.258271  5.322001       2.997829  -3.217854      6.070615  8.076224       3.447521  30.96434 14.24678 49.39053 11.82758 -18.42618      18.51654 
1 1 1 -1  1  33 o 101.9836 10.41248  33.29105       6.350833  33.29105       6.350833  0.000000       0.000000  101.9836 10.41248 ?        ?        ?              ?        
1 1 1 -1  1  34 o 88.82854 8.913461  24.45320       4.396126  34.12391       8.287118  20.66610       5.185950  98.60268 14.05298 79.05439 10.96872 19.54829       17.82692 
1 1 1 -1  1  35 o 80.79539 7.336851  21.94428       3.499545  21.61419       5.345164  22.19193       4.629774  79.49541 11.24275 82.09536 9.429635 -2.599945      14.67370 
1 1 1 -1  2  1  o 311.4706 9.987039  291.2890       18.60258  295.7971       26.38087  286.8303       26.23579  313.8740 14.05360 309.0674 14.19367 4.806610       19.97408 
1 1 1 -1  2  2  f 289.5224 7.959112  247.6280       13.09144  239.8855       16.04563  263.0442       22.64132  282.9649 9.481515 296.0799 12.78635 -13.11499      15.91822 
1 1 1 -1  2  3  o 131.0506 5.122755  51.44567       3.785179  51.50634       4.637266  51.32454       6.552203  131.1916 5.910301 130.9096 8.368920 0.2820129      10.24551 
1 1 1 -1  2  4  f 391.2469 12.00806  461.0410       28.07315  438.8686       39.69492  483.2278       39.70794  381.7685 17.38555 400.7254 16.56854 -18.95688      24.01612 
1 1 1 -1  2  5  o 791.1552 23.28081  1923.141       110.1466  1951.304       155.8152  1895.009       155.7264  797.0978 32.68525 785.2125 33.16109 11.88525       46.56161 
1 1 1 -1  2  6  o 670.0160 19.79782  1372.690       79.30759  1412.265       112.2202  1333.202       112.0957  679.8730 27.59922 660.1589 28.39187 19.71405       39.59565 
1 1 1 -1  2  7  o 810.2693 20.21203  1976.758       93.19999  1891.111       114.2687  2146.957       161.0824  787.5706 24.26003 832.9680 32.33504 -45.39740      40.42406 
1 1 1 -1  2  8  f 430.6834 13.26195  562.0734       34.15625  560.6086       48.60429  563.5025       48.00968  430.0863 18.89612 431.2804 18.61327 -1.194092      26.52390 
1 1 1 -1  2  9  o 251.0252 12.21702  189.5899       18.34124  0.000000       0.000000  189.5899       18.34124  ?        ?        251.0252 12.21702 ?              ?        
1 1 1 -1  2  10 o 239.8009 12.05997  173.0132       17.29590  173.0132       17.29590  0.000000       0.000000  239.8009 12.05997 ?        ?        ?              ?        
1 1 1 -1  2  11 o 126.8091 6.586622  47.76639       4.235767  47.34088       4.833170  49.17554       8.795332  125.7189 6.428140 127.8993 11.49841 -2.180435      13.17324 
1 1 1 -1  2  12 o 347.0020 10.03076  362.4111       20.33253  363.8847       32.46008  361.4596       26.08363  347.3157 15.62712 346.6881 12.58006 0.6275940      20.06152 
1 1 1 -1  2  13 o 274.7756 9.334651  226.9747       15.33712  227.2697       21.90574  226.6910       21.48045  274.9373 13.32226 274.6140 13.07900 0.3233643      18.66930 
1 1 1 -1  2  14 o 573.8129 17.03863  992.0673       58.47246  992.0673       58.47246  0.000000       0.000000  573.8129 17.03863 ?        ?        ?              ?        
1 1 1 -1  2  15 o 416.4617 12.92370  523.0161       32.18349  517.7803       45.79381  528.1260       45.23989  414.3639 18.47901 418.5596 18.07249 -4.195709      25.84741 
1 1 1 -1  2  16 o 466.2808 12.99455  656.6179       35.35111  653.0857       56.48754  658.8922       45.32389  464.7862 20.32137 467.7754 16.20107 -2.989136      25.98909 
1 1 1 -1  2  17 o 397.4586 9.440199  476.5245       22.22416  485.9968       29.62302  464.3284       33.61316  402.1596 12.31642 392.7575 14.30997 9.402039       18.88040 
1 1 1 -1  2  18 o 293.9963 10.15163  261.9382       17.75505  235.8358       25.44892  286.6928       24.78319  279.5014 15.22436 308.4912 13.43285 -28.98981      20.30327 
1 1 1 -1  2  19 o 561.8775 14.73774  967.8374       46.65301  973.2613       57.24555  957.1105       80.50385  566.3389 16.90126 557.4161 24.14854 8.922852       29.47549 
1 1 1 -1  2  20 o 420.8166 12.08946  538.9391       29.65401  541.4477       47.59761  537.3477       37.91054  420.7553 18.91513 420.8779 15.06113 -0.1226196     24.17891 
1 1 1 -1  2  21 o 253.7123 9.234951  194.8397       14.00104  200.2380       20.30893  189.9501       19.32835  257.0184 13.21224 250.4061 12.90635 6.612259       18.46990 
1 1 1 -1  2  22 o 165.4404 10.41270  82.71426       10.30270  0.000000       0.000000  82.71426       10.30270  ?        ?        165.4404 10.41270 ?              ?        
1 1 1 -1  2  23 o 258.0767 8.362220  203.4457       12.62934  198.0005       19.88024  207.1301       16.35312  254.6986 13.05115 261.4547 10.45822 -6.756134      16.72444 
1 1 1 -1  2  24 o 50.12923 10.09907  7.890974       2.923082  7.890974       2.923082  0.000000       0.000000  50.12923 10.09907 ?        ?        ?              ?        
1 1 1 -1  2  25 o 161.9677 8.547553  79.42914       8.279735  0.000000       0.000000  79.42914       8.279735  ?        ?        161.9677 8.547553 ?              ?        
1 1 1 -1  2  26 o 121.7314 5.585971  44.52277       4.051309  40.25291       5.468668  49.71661       6.031414  115.3056 7.930215 128.1573 7.869179 -12.85175      11.17194 
1 1 1 -1  2  27 o 136.0052 5.734999  56.40590       4.637278  59.31896       6.334211  53.04121       6.807545  139.9367 7.568582 132.0736 8.618434 7.863174       11.47000 
1 1 1 -1  2  28 o 119.8581 6.626139  43.97921       4.715363  43.47719       7.082158  44.37896       6.319824  119.0761 9.944773 120.6402 8.759246 -1.564117      13.25228 
1 1 1 -1  2  29 f 263.1715 10.08471  218.9652       15.81572  221.5950       23.41757  216.7596       21.44588  264.0349 14.82976 262.3081 13.67055 1.726837       20.16943 
1 1 1 -1  2  30 o 34.47498 8.895365  2.979781       2.318855  2.331251       2.909873  4.108227       3.838392  30.95995 11.61446 37.99002 13.47643 -7.030064      17.79073 
1 1 1 -1  2  31 o 95.55348 7.397478  28.44109       4.206999  24.86180       5.819887  32.35826       6.088381  89.08778 10.92321 102.0192 9.978692 -12.93141      14.79496 
1 1 1 -1  2  32 o 68.95528 9.738935  14.90464       4.016292  14.90464       4.016292  0.000000       0.000000  68.95528 9.738935 ?        ?        ?              ?        
1 1 1 -1  2  33 o 51.22122 11.76390  9.238070       3.984177  10.42130       6.786943  8.615916       4.921403  53.13698 17.96704 49.30546 15.19023 3.831520       23.52781 
1 1 1 -1  2  34 o 119.6695 11.35385  47.87111       8.125928  0.000000       0.000000  47.87111       8.125928  ?        ?        119.6695 11.35385 ?              ?        
1 1 1 -1  2  35 f 101.4613 9.341353  33.93124       5.668349  0.000000       0.000000  33.93124       5.668349  ?        ?        101.4613 9.341353 ?              ?        
1 1 1 -1  3  1  o 202.4317 7.326561  122.6926       8.870030  122.6926       8.870030  0.000000       0.000000  202.4317 7.326561 ?        ?        ?              ?        
1 1 1 -1  3  2  o 86.81551 4.558628  22.45559       2.251366  22.22515       2.776456  22.89801       3.847071  86.18127 5.386810 87.44976 7.355721 -1.268494      9.117256 
1 1 1 -1  3  3  o 391.2482 10.03884  448.4734       22.39681  423.6821       27.43675  497.9870       38.77440  375.7074 12.21059 406.7889 15.93785 -31.08145      20.07769 
1 1 1 -1  3  4  o 326.2892 8.626741  311.2265       16.03539  293.4938       19.61505  346.9561       27.84298  312.8185 10.48457 339.7598 13.70242 -26.94135      17.25348 
1 1 1 -1  3  5  o 230.4962 11.38096  159.4933       15.68877  0.000000       0.000000  159.4933       15.68877  ?        ?        230.4962 11.38096 ?              ?        
1 1 1 -1  3  6  o 280.8789 13.09296  237.3010       21.99395  0.000000       0.000000  237.3010       21.99395  ?        ?        280.8789 13.09296 ?              ?        
1 1 1 -1  3  7  o 314.3085 14.36212  297.7283       26.99734  297.7283       26.99734  0.000000       0.000000  314.3085 14.36212 ?        ?        ?              ?        
1 1 1 -1  3  8  o 110.9573 8.567784  36.92615       5.685524  36.92615       5.685524  0.000000       0.000000  110.9573 8.567784 ?        ?        ?              ?        
1 1 1 -1  3  9  o 161.3515 6.977663  78.76125       6.640296  74.25646       10.10639  82.18322       8.808434  157.1993 10.74977 165.5037 8.899074 -8.304337      13.95533 
1 1 1 -1  3  10 f 137.9599 6.504178  57.10059       5.365282  57.63280       7.683915  56.59423       7.494924  138.5833 9.270973 137.3365 9.125042 1.246796       13.00836 
1 1 1 -1  3  11 o 524.5620 13.66192  828.1511       40.62984  814.9308       49.88436  854.2043       70.02843  519.5173 16.05529 529.6067 22.10928 -10.08936      27.32385 
1 1 1 -1  3  12 o 428.7834 10.84513  546.3364       27.01908  523.0834       34.04247  585.9191       44.41547  416.9676 13.65125 440.5993 16.85560 -23.63171      21.69027 
1 1 1 -1  3  13 o 272.4246 9.389860  223.4458       15.26623  208.4362       21.71175  238.1227       21.46971  263.3066 13.78754 281.5426 12.75075 -18.23596      18.77972 
1 1 1 -1  3  14 o 93.72441 5.333483  25.59932       2.859424  24.03240       3.511923  28.68103       4.925130  89.59996 6.553766 97.84885 8.416193 -8.248894      10.66697 
1 1 1 -1  3  15 o 379.9686 13.38636  433.6381       24.34867  432.2949       27.22110  439.0136       54.45759  379.5268 11.99270 380.4105 23.93644 -0.8837585     26.77271 
1 1 1 -1  3  16 o 105.8583 6.421393  33.37519       3.883515  34.30727       6.586964  32.87857       4.808038  106.9481 10.29831 104.7685 7.673457 2.179619       12.84279 
1 1 1 -1  3  17 o 382.6713 9.189600  439.6321       20.86624  433.3343       27.73116  447.8513       31.68021  379.6542 12.21331 385.6883 13.73426 -6.034027      18.37920 
1 1 1 -1  3  18 o 96.82476 5.821816  28.24617       3.226971  28.56195       4.031175  27.68283       5.384317  97.62576 6.904320 96.02376 9.375742 1.602005       11.64363 
1 1 1 -1  3  19 o 243.7295 9.991617  178.6373       14.56432  0.000000       0.000000  178.6373       14.56432  ?        ?        243.7295 9.991617 ?              ?        
1 1 1 -1  3  20 o 182.4659 7.623439  100.2652       8.306108  92.68548       11.56967  108.3271       11.93193  175.3216 11.03416 189.6102 10.52210 -14.28865      15.24688 
1 1 1 -1  3  21 o 412.6272 13.00371  516.4472       32.09012  516.4472       32.09012  0.000000       0.000000  412.6272 13.00371 ?        ?        ?              ?        
1 1 1 -1  3  22 o 188.7455 11.90307  108.1247       13.43637  108.1247       13.43637  0.000000       0.000000  188.7455 11.90307 ?        ?        ?              ?        
1 1 1 -1  3  23 o 98.91205 7.799082  29.42076       4.579084  32.10502       7.013611  27.42650       6.045340  102.7504 11.41332 95.07373 10.63197 7.676636       15.59816 
1 1 1 -1  3  24 o 194.8026 6.116624  114.1372       7.078389  109.4807       9.402147  120.2293       10.75426  190.3409 8.259404 199.2644 9.024113 -8.923508      12.23325 
1 1 1 -1  3  25 o 223.8901 6.612519  152.8232       8.766025  156.7303       11.69606  147.8154       13.24131  227.4348 8.598767 220.3454 10.04803 7.089478       13.22504 
1 1 1 -1  3  26 o 117.7372 8.565321  41.95901       4.727737  41.50222       5.246505  43.93219       10.90428  117.1322 7.489409 118.3423 15.40674 -1.210091      17.13064 
1 1 1 -1  3  27 o 100.0294 5.781415  30.57220       3.414878  31.66726       4.535299  29.13860       5.189222  102.2475 7.416638 97.81136 8.870879 4.436096       11.56283 
1 1 1 -1  3  28 o 155.1395 7.846140  73.91171       6.801789  75.47416       12.00780  73.17353       8.253621  155.4711 12.91419 154.8079 8.914666 0.6632385      15.69228 
1 1 1 -1  3  29 f 77.30157 6.816957  17.48703       3.075788  13.98848       3.889938  23.32322       5.024162  67.47585 9.639358 87.12730 9.641910 -19.65146      13.63391 
1 1 1 -1  3  30 o 130.7628 9.609447  58.53339       6.853544  36.45642       10.46517  75.11216       9.068854  105.5477 16.57872 155.9779 9.721718 -50.43023      19.21889 
1 1 1 -1  3  31 o 76.75160 7.711586  19.17202       3.236305  20.31633       4.039793  17.12198       5.407161  81.24982 8.313625 72.25339 12.99069 8.996429       15.42317 
1 1 1 -1  3  32 o 44.71301 9.983331  6.742012       2.978590  7.313890       3.808782  5.841592       4.779219  46.56915 13.11643 42.85686 15.05413 3.712296       19.96666 
1 1 1 -1  3  33 o 80.77284 14.78649  20.25991       4.044314  19.25668       4.168264  36.37986       16.70847  78.00871 8.934409 83.53698 28.19109 -5.528275      29.57298 
1 1 1 -1  3  34 o 29.26672 11.88440  1.838194       3.251091  1.838194       3.251091  0.000000       0.000000  29.26672 11.88440 ?        ?        ?              ?        
1 1 1 -1  4  1  o 127.7486 5.209884  49.14906       3.750702  49.69888       4.604703  48.06510       6.465487  128.8509 5.975412 126.6463 8.536159 2.204628       10.41977 
1 1 1 -1  4  2  o 400.8236 12.29792  485.0457       29.47035  472.3583       41.77946  497.6097       41.57600  395.5475 17.66110 406.0996 17.11843 -10.55206      24.59584 
1 1 1 -1  4  3  o 654.1610 27.37776  1310.819       107.1097  0.000000       0.000000  1310.819       107.1097  ?        ?        654.1610 27.37776 ?              ?        
1 1 1 -1  4  4  f 269.1786 8.921218  217.2705       14.36187  217.2705       14.36187  0.000000       0.000000  269.1786 8.921218 ?        ?        ?              ?        
1 1 1 -1  4  5  o 530.2670 15.72241  848.5929       49.86088  848.5929       49.86088  0.000000       0.000000  530.2670 15.72241 ?        ?        ?              ?        
1 1 1 -1  4  6  o 168.4077 6.848337  85.11625       6.894419  88.65693       9.815412  81.66815       9.686233  171.8729 9.548930 164.9424 9.819206 6.930573       13.69667 
1 1 1 -1  4  7  o 136.5484 6.328510  55.93757       5.167880  56.39296       7.353818  55.49324       7.263980  137.0964 8.968927 136.0003 8.930761 1.096115       12.65702 
1 1 1 -1  4  8  o 146.8745 6.557397  64.75886       5.758436  63.57716       8.186966  65.91589       8.101031  145.5404 9.405742 148.2085 9.139466 -2.668106      13.11479 
1 1 1 -1  4  9  o 228.8358 8.348783  157.0549       11.39497  152.0872       15.45958  162.9643       16.86136  224.9182 11.49282 232.7534 12.11296 -7.835190      16.69757 
1 1 1 -1  4  10 f 574.9474 17.32858  1011.564       59.51292  957.0182       84.27049  1065.835       84.05785  559.1080 25.20191 590.7869 23.79037 -31.67889      34.65715 
1 1 1 -1  4  11 o 117.0895 5.804178  40.87182       4.011509  39.79907       5.234385  42.39862       6.244647  115.2562 7.593725 118.9227 8.780048 -3.666428      11.60836 
1 1 1 -1  4  12 o 107.9450 7.616854  36.55133       4.644579  29.35407       7.490421  41.04715       5.920077  98.84943 12.67027 117.0406 8.457552 -18.19113      15.23371 
1 1 1 -1  4  13 f 276.9204 9.468397  230.6555       15.65952  219.3544       22.31887  241.6128       21.97690  270.1909 13.81196 283.6500 12.95500 -13.45911      18.93679 
1 1 1 -1  4  14 o 627.9200 26.33343  1199.472       98.89130  0.000000       0.000000  1199.472       98.89130  ?        ?        627.9200 26.33343 ?              ?        
1 1 1 -1  4  15 o 290.3710 9.834608  253.8436       17.05129  239.9161       24.28937  267.3765       23.94271  282.4536 14.37880 298.2884 13.42118 -15.83475      19.66922 
1 1 1 -1  4  16 f 492.2336 14.98848  729.9608       44.12402  729.9608       44.12402  0.000000       0.000000  492.2336 14.98848 ?        ?        ?              ?        
1 1 1 -1  4  17 o 381.5213 16.99800  440.5236       38.78492  0.000000       0.000000  440.5236       38.78492  ?        ?        381.5213 16.99800 ?              ?        
1 1 1 -1  4  18 o 341.2570 11.15546  352.6768       22.76235  354.7824       32.57888  350.6686       31.81632  342.2128 15.91819 340.3012 15.63292 1.911621       22.31091 
1 1 1 -1  4  19 o 353.4261 22.65693  407.7441       24.85980  409.8265       25.90194  383.4155       88.53156  368.6049 11.74965 338.2473 43.76404 30.35754       45.31386 
1 1 1 -1  4  20 o 177.2098 7.539440  95.96781       7.762809  89.08213       12.29958  100.5267       10.00793  171.6558 11.98079 182.7638 9.156047 -11.10796      15.07888 
1 1 1 -1  4  21 o 197.5302 6.922781  116.5438       7.775410  113.9608       9.560933  121.5885       13.36171  194.5948 8.215286 200.4656 11.14489 -5.870758      13.84556 
1 1 1 -1  4  22 o 253.2713 8.000624  195.8280       11.44045  198.2324       14.08680  191.1695       19.60788  256.2048 9.193452 250.3378 13.09658 5.867050       16.00125 
1 1 1 -1  4  23 o 97.31052 6.836387  28.47154       3.583083  28.18813       4.223465  29.19935       6.768254  96.72603 7.300947 97.89502 11.56032 -1.168991      13.67277 
1 1 1 -1  4  24 o 199.8279 7.257330  124.7472       8.111337  131.6324       10.02288  111.6788       13.80840  208.6981 8.030226 190.9576 12.09094 17.74049       14.51466 
1 1 1 -1  4  25 o 188.6898 8.289633  108.8908       9.328947  114.0511       13.82180  104.5731       12.64310  192.6688 11.99518 184.7108 11.44498 7.958038       16.57927 
1 1 1 -1  4  26 o 92.45995 9.703087  28.03502       4.982601  20.07419       7.368366  34.74223       6.763366  78.43549 16.24229 106.4844 10.62015 -28.04893      19.40617 
1 1 1 -1  4  27 o 72.45367 10.29498  17.07939       4.347238  14.31099       6.410116  19.43702       5.915477  65.80117 16.35873 79.10618 12.50354 -13.30501      20.58996 
1 1 1 -1  4  28 o 169.9453 6.783837  86.27193       6.583268  81.22079       8.078434  96.25809       11.35878  163.2717 8.273133 176.6188 10.75347 -13.34715      13.56767 
1 1 1 -1  4  29 o 72.76849 8.100858  16.30592       3.408371  13.44965       4.476136  20.24725       5.258055  64.72165 12.00604 80.81534 10.87890 -16.09369      16.20172 
1 1 1 -1  4  30 o 124.9247 7.425334  48.07822       5.493169  39.56436       7.415758  58.42953       8.176928  112.5435 11.01765 137.3059 9.957601 -24.76240      14.85067 
1 1 1 -1  4  31 o 149.3742 11.38931  56.21514       6.107745  52.10658       6.371566  102.7683       21.44748  130.0180 8.194007 168.7304 21.25381 -38.71239      22.77863 
1 1 1 -1  4  32 o 168.9079 13.74601  94.93711       13.88587  94.93711       13.88587  0.000000       0.000000  168.9079 13.74601 ?        ?        ?              ?        
1 1 1 -1  4  33 o 86.52701 7.899814  24.93394       3.667845  25.42673       4.371970  23.76286       6.739691  89.84696 8.136309 83.20705 13.54358 6.639915       15.79963 
1 1 1 -1  4  34 o 37.77372 15.77492  3.821829       5.945122  3.821829       5.945122  0.000000       0.000000  37.77372 15.77492 ?        ?        ?              ?        
1 1 1 -1  5  1  o 275.3038 9.099431  228.1138       14.97865  234.0614       21.20634  222.1924       21.15975  278.9062 12.71339 271.7014 13.02184 7.204773       18.19886 
1 1 1 -1  5  2  o 135.5118 5.256548  54.94209       4.051286  54.74350       5.003262  55.32023       6.903985  135.2018 6.187634 135.8218 8.499317 -0.6200562     10.51310 
1 1 1 -1  5  3  o 83.36479 4.784134  22.17675       2.110513  24.07633       2.527118  17.79737       3.837098  89.68983 4.711249 77.03976 8.328019 12.65008       9.568269 
1 1 1 -1  5  4  o 167.6671 5.593823  81.49474       5.222168  77.03008       6.245917  91.86536       9.519296  160.3586 6.512648 174.9756 9.096640 -14.61700      11.18765 
1 1 1 -1  5  5  o 340.2474 9.263938  347.3601       17.79248  344.7017       21.78257  352.6895       30.84208  338.6964 10.75356 341.7984 15.08785 -3.102051      18.52788 
1 1 1 -1  5  6  o 198.9057 6.167809  113.5190       6.996619  102.8020       8.519292  135.7247       12.26309  185.1831 7.692294 212.6283 9.643446 -27.44527      12.33562 
1 1 1 -1  5  7  o 457.2547 11.60346  617.7227       30.17161  587.5962       36.89843  678.5090       52.41279  441.5069 13.97411 473.0024 18.52796 -31.49551      23.20692 
1 1 1 -1  5  8  o 324.6075 10.47023  317.8374       20.32207  311.0351       28.78660  324.5955       28.69311  321.1105 14.98958 328.1045 14.62242 -6.994019      20.94046 
1 1 1 -1  5  9  o 344.1552 10.89808  357.1724       22.38308  388.7409       31.99882  326.9272       31.32098  359.1401 14.89785 329.1701 15.90994 29.97000       21.79615 
1 1 1 -1  5  10 o 69.27689 6.532991  14.43656       2.697643  13.30683       3.859488  15.51570       3.772100  66.60909 9.688351 71.94468 8.766743 -5.335587      13.06598 
1 1 1 -1  5  11 o 225.0815 8.196469  152.0607       11.03192  152.3602       15.74194  151.7717       15.46472  225.2925 11.68329 224.8704 11.49909 0.4220886      16.39294 
1 1 1 -1  5  12 o 116.2149 6.524876  40.61862       4.518672  37.65361       6.498497  43.39417       6.287460  112.0812 9.694694 120.3487 8.735497 -8.267517      13.04975 
1 1 1 -1  5  13 o 273.6283 9.346351  224.8918       15.29163  223.8191       21.82620  225.9260       21.43050  272.9736 13.36938 274.2830 13.06433 -1.309387      18.69270 
1 1 1 -1  5  14 o 113.4181 9.399254  38.55878       6.375616  0.000000       0.000000  38.55878       6.375616  ?        ?        113.4181 9.399254 ?              ?        
1 1 1 -1  5  15 o 419.6727 18.33376  532.4282       46.01596  0.000000       0.000000  532.4282       46.01596  ?        ?        419.6727 18.33376 ?              ?        
1 1 1 -1  5  16 o 89.10755 6.207256  24.91948       3.104171  27.67424       3.913503  20.24584       5.097430  96.11095 6.808423 82.10416 10.38102 14.00679       12.41451 
1 1 1 -1  5  17 o 421.4684 27.05838  598.7664       33.53006  604.0615       34.82292  531.4016       124.2069  447.5761 13.00924 395.3607 52.52983 52.21536       54.11676 
1 1 1 -1  5  18 o 267.6357 9.434735  216.3088       15.09455  222.4062       21.75370  210.6471       20.96214  271.2558 13.40935 264.0155 13.27578 7.240356       18.86947 
1 1 1 -1  5  19 o 241.7975 8.600028  175.4917       12.33421  185.8699       18.89437  167.7848       16.28209  247.8579 12.74628 235.7370 11.54878 12.12085       17.20006 
1 1 1 -1  5  20 o 315.5251 9.913548  300.3941       18.61806  328.9099       28.05498  277.9523       24.88836  328.6981 14.27139 302.3521 13.76376 26.34601       19.82710 
1 1 1 -1  5  21 o 174.1445 6.668949  92.11392       6.604315  93.38918       8.195230  89.75148       11.15427  176.1415 7.779527 172.1475 10.83413 3.994003       13.33790 
1 1 1 -1  5  22 o 343.9393 9.813616  361.0066       19.12846  357.2849       23.52140  368.2750       32.87053  342.6859 11.47680 345.1927 15.92204 -2.506836      19.62723 
1 1 1 -1  5  23 o 61.85089 9.293940  14.58725       3.057831  6.303810       6.013363  17.47618       3.551247  47.61440 16.87026 76.08739 7.804083 -28.47300      18.58788 
1 1 1 -1  5  24 o 176.7217 6.188826  94.68084       6.429409  94.71156       8.361479  94.63641       10.05647  176.9791 7.899777 176.4643 9.528892 0.5147858      12.37765 
1 1 1 -1  5  25 o 77.65779 9.365085  18.32730       4.145861  26.15940       6.473497  12.88110       5.398176  92.23337 11.73558 63.08221 14.59779 29.15115       18.73017 
1 1 1 -1  5  26 o 234.6775 9.260549  170.8389       12.96572  177.5102       19.14190  165.1833       17.62454  238.6807 13.40977 230.6743 12.77533 8.006439       18.52110 
1 1 1 -1  5  27 o 101.0861 7.177303  30.80303       4.296293  27.24597       5.618124  35.81301       6.667509  94.23438 9.968634 107.9378 10.32865 -13.70344      14.35461 
1 1 1 -1  5  28 o 113.3219 8.013609  40.49773       5.137566  37.60641       8.622158  42.08938       6.397238  109.4152 13.17626 117.2285 9.124579 -7.813362      16.02722 
1 1 1 -1  5  29 o 112.8134 13.10911  40.24138       8.844638  40.24138       8.844638  0.000000       0.000000  112.8134 13.10911 ?        ?        ?              ?        
1 1 1 -1  5  30 o 122.6250 8.239114  47.77838       5.724347  46.22403       9.672806  48.61617       7.101408  119.9997 13.47802 125.2503 9.480240 -5.250626      16.47823 
1 1 1 -1  5  31 o 56.26582 8.767215  11.27767       2.683571  12.51259       3.169548  8.151139       5.043233  63.56349 8.337645 48.96815 15.42530 14.59533       17.53443 
1 1 1 -1  5  32 o 128.2426 9.368461  55.90122       6.993921  49.25902       10.69525  60.86358       9.244408  119.6092 14.95133 136.8759 11.29291 -17.26665      18.73692 
1 1 1 -1  5  33 o 92.83496 10.71124  30.37823       5.333519  33.68208       9.660712  28.92973       6.396725  92.73409 18.06853 92.93583 11.50875 -0.2017441     21.42249 
1 1 1 -1  5  34 o 35.13495 8.119052  3.951624       2.595879  7.496288       3.098971  -4.385465      4.752664  45.95627 11.34384 24.31363 11.61866 21.64264       16.23810 
1 1 1 -1  6  1  o 223.4000 8.033373  149.6458       10.73316  149.6458       10.73316  0.000000       0.000000  223.4000 8.033373 ?        ?        ?              ?        
1 1 1 -1  6  2  o 297.9583 9.719498  266.5298       17.31991  266.5298       17.31991  0.000000       0.000000  297.9583 9.719498 ?        ?        ?              ?        
1 1 1 -1  6  3  o 283.5561 9.699190  245.1011       16.07131  183.7061       22.51315  308.9000       22.94966  246.6645 15.26101 320.4478 11.97492 -73.78325      19.39838 
1 1 1 -1  6  4  o 125.1429 5.728982  46.57885       4.236428  49.32214       6.593920  44.65052       5.528371  128.2342 8.597922 122.0516 7.573685 6.182549       11.45796 
1 1 1 -1  6  5  o 111.6449 5.999455  37.41153       4.000844  36.62980       5.768282  38.13623       5.553902  110.5109 8.727609 112.7790 8.234241 -2.268173      11.99891 
1 1 1 -1  6  6  o 176.3179 5.782100  94.08047       5.884790  96.73598       7.466413  89.72551       9.561615  179.6958 6.947489 172.9401 9.244626 6.755722       11.56420 
1 1 1 -1  6  7  o 157.4398 5.808262  73.91889       5.147488  73.18961       6.279401  75.41286       8.987586  156.3234 6.716575 158.5561 9.477936 -2.232712      11.61652 
1 1 1 -1  6  8  f 330.0526 8.969482  323.1536       16.75496  314.5327       20.47512  340.6273       29.15023  323.7370 10.57518 336.3683 14.49041 -12.63126      17.93896 
1 1 1 -1  6  9  o 738.5059 21.93229  1677.015       96.80830  1611.503       136.9770  1742.394       136.8383  723.6779 31.64871 753.3340 30.37203 -29.65613      43.86458 
1 1 1 -1  6  10 o 293.8056 9.770016  259.5488       17.15592  249.6825       24.32899  269.3074       24.19584  288.2173 14.11425 299.3939 13.51299 -11.17661      19.54003 
1 1 1 -1  6  11 f 136.6431 9.305726  55.95319       7.604740  0.000000       0.000000  55.95319       7.604740  ?        ?        136.6431 9.305726 ?              ?        
1 1 1 -1  6  12 o 146.3507 9.231281  66.38421       7.066230  60.03258       13.54791  68.75782       8.281972  141.2265 16.04020 151.4750 9.142113 -10.24847      18.46256 
1 1 1 -1  6  13 o 426.4683 18.72270  549.2480       47.75309  549.2480       47.75309  0.000000       0.000000  426.4683 18.72270 ?        ?        ?              ?        
1 1 1 -1  6  14 o 171.6272 9.130758  88.33064       9.372152  88.33064       9.372152  0.000000       0.000000  171.6272 9.130758 ?        ?        ?              ?        
1 1 1 -1  6  15 o 304.2600 10.20633  279.3705       18.56053  272.0229       26.47323  286.4740       26.02949  300.2672 14.74188 308.2529 14.11927 -7.985779      20.41266 
1 1 1 -1  6  16 o 256.1404 10.96595  200.9021       15.63141  191.9368       27.39507  205.2300       19.03405  251.2722 18.22979 261.0086 12.19355 -9.736435      21.93189 
1 1 1 -1  6  17 o 140.5108 7.414520  60.06325       6.162853  52.12052       8.957071  67.20366       8.492643  131.5123 11.38816 149.5094 9.497912 -17.99709      14.82904 
1 1 1 -1  6  18 o 82.65801 12.84445  20.67185       6.349604  20.67185       6.349604  0.000000       0.000000  82.65801 12.84445 ?        ?        ?              ?        
1 1 1 -1  6  19 o 44.27173 10.44245  5.609149       3.119068  5.512334       5.437899  5.656618       3.807690  45.33327 16.04480 43.21019 13.36948 2.123077       20.88490 
1 1 1 -1  6  20 o 267.9258 9.406720  218.6741       15.07232  216.6829       21.33624  220.6576       21.29478  266.6806 13.37766 269.1709 13.22814 -2.490295      18.81344 
1 1 1 -1  6  21 o 220.8016 7.638102  146.1154       9.944314  158.6860       15.66233  137.6255       12.87159  228.4541 11.46334 213.1491 10.09723 15.30499       15.27620 
1 1 1 -1  6  22 o 71.85297 6.816210  15.31794       2.809628  14.52138       3.470340  16.83340       4.786700  69.32184 8.370581 74.38410 10.75994 -5.062263      13.63242 
1 1 1 -1  6  23 o 111.2769 7.010725  35.77681       4.305731  42.59291       8.053502  33.04867       5.095060  118.0247 11.40947 104.5290 8.150159 13.49571       14.02145 
1 1 1 -1  6  24 o 113.8596 10.76065  39.65404       7.327473  0.000000       0.000000  39.65404       7.327473  ?        ?        113.8596 10.76065 ?              ?        
1 1 1 -1  6  25 o 188.7777 11.47941  109.7172       12.96034  0.000000       0.000000  109.7172       12.96034  ?        ?        188.7777 11.47941 ?              ?        
1 1 1 -1  6  26 o 157.3483 12.34484  76.88091       11.61700  76.88091       11.61700  0.000000       0.000000  157.3483 12.34484 ?        ?        ?              ?        
1 1 1 -1  6  27 o 381.7197 12.57987  455.0102       28.71886  455.0102       28.71886  0.000000       0.000000  381.7197 12.57987 ?        ?        ?              ?        
1 1 1 -1  6  28 o 131.6127 6.613142  53.33614       4.902570  53.58032       6.014600  52.85270       8.462865  132.6662 7.580543 130.5593 10.83835 2.106873       13.22628 
1 1 1 -1  6  29 o 89.72626 7.115808  23.91879       3.539886  22.27455       4.212969  27.86711       6.528482  85.23402 8.264736 94.21849 11.58590 -8.984467      14.23162 
1 1 1 -1  6  30 o 125.5608 6.956946  51.27390       4.794993  55.23500       5.887008  43.46641       8.264983  134.2589 7.331711 116.8628 11.82550 17.39610       13.91389 
1 1 1 -1  6  31 o 116.9610 8.795254  43.14831       6.031997  52.94711       9.781363  37.13501       7.662481  126.9507 12.88303 106.9713 11.97721 19.97942       17.59051 
1 1 1 -1  6  32 o 77.54140 11.14748  24.24846       4.906065  13.91122       8.025073  30.41751       6.199484  58.55175 19.53844 96.53105 10.73847 -37.97930      22.29496 
1 1 1 -1  6  33 o 98.65103 8.547100  31.30114       5.042742  0.000000       0.000000  31.30114       5.042742  ?        ?        98.65103 8.547100 ?              ?        
1 1 1 -1  7  1  o 320.9036 8.966630  312.3605       16.20534  317.7101       19.91936  301.8894       27.86821  325.3292 10.23779 316.4780 14.72378 8.851196       17.93326 
1 1 1 -1  7  2  o 190.2383 7.319575  108.4300       8.327799  108.4300       8.327799  0.000000       0.000000  190.2383 7.319575 ?        ?        ?              ?        
1 1 1 -1  7  3  o 398.8557 17.44162  480.7575       41.60532  480.7575       41.60532  0.000000       0.000000  398.8557 17.44162 ?        ?        ?              ?        
1 1 1 -1  7  4  o 344.1102 10.82673  356.8579       22.24554  384.2806       31.77108  330.4838       31.15779  357.1540 14.87408 331.0663 15.73640 26.08768       21.65346 
1 1 1 -1  7  5  o 347.7799 9.326483  358.3769       18.42476  347.2529       22.58283  380.5233       31.86409  340.1055 11.10244 355.4543 14.98896 -15.34875      18.65297 
1 1 1 -1  7  6  o 205.3445 7.729949  126.7205       9.477958  119.5559       13.48481  133.7155       13.32434  199.5753 11.29774 211.1138 10.55317 -11.53848      15.45990 
1 1 1 -1  7  7  o 266.3429 9.077442  213.1985       14.45063  205.4078       20.48883  220.9097       20.38414  261.4738 13.10215 271.2119 12.56716 -9.738098      18.15488 
1 1 1 -1  7  8  o 226.2113 10.89370  153.4812       14.73791  0.000000       0.000000  153.4812       14.73791  ?        ?        226.2113 10.89370 ?              ?        
1 1 1 -1  7  9  o 319.2018 10.26755  306.2071       19.58977  292.1396       27.47861  320.7460       27.93528  311.7232 14.73938 326.6805 14.29827 -14.95731      20.53509 
1 1 1 -1  7  10 o 161.2604 6.897319  77.85632       6.652033  77.85632       6.652033  0.000000       0.000000  161.2604 6.897319 ?        ?        ?              ?        
1 1 1 -1  7  11 o 350.0566 10.98404  367.6308       22.99570  367.6308       22.99570  0.000000       0.000000  350.0566 10.98404 ?        ?        ?              ?        
1 1 1 -1  7  12 o 193.5095 7.335354  112.4910       8.446648  113.8249       11.42610  110.8837       12.54254  194.8103 9.807081 192.2087 10.91104 2.601593       14.67071 
1 1 1 -1  7  13 o 462.1349 14.10021  647.2518       38.91173  634.0489       53.35952  662.2473       56.86677  457.2507 19.51242 467.0190 20.35999 -9.768280      28.20043 
1 1 1 -1  7  14 o 155.8084 7.055229  72.12537       6.509227  59.16103       8.761407  88.09698       9.724634  140.3174 10.44037 171.2993 9.492297 -30.98189      14.11046 
1 1 1 -1  7  15 o 63.30411 8.907839  12.59073       3.271358  10.32741       4.884838  14.43130       4.405070  57.34484 14.29382 69.26337 10.63415 -11.91853      17.81568 
1 1 1 -1  7  16 o 211.1880 7.812932  134.4037       9.833228  134.6738       13.36613  134.0851       14.51770  211.4870 10.56759 210.8890 11.51059 0.5979309      15.62586 
1 1 1 -1  7  17 o 231.6003 10.41938  161.5475       13.25139  166.5367       24.24657  159.4225       15.82365  233.4204 17.36861 229.7802 11.51457 3.640198       20.83876 
1 1 1 -1  7  18 o 206.5954 8.338534  129.4720       10.27500  124.3677       14.89992  134.1004       14.18828  202.5953 12.29726 210.5954 11.26508 -8.000153      16.67707 
1 1 1 -1  7  19 o 253.4358 8.243306  191.3368       12.33683  174.0752       15.98067  216.7976       19.40848  239.6978 11.14769 267.1739 12.14650 -27.47609      16.48661 
1 1 1 -1  7  20 o 41.36187 9.086544  5.024569       2.381611  4.604165       2.920084  5.859844       4.116013  38.71992 11.65535 44.00383 13.94324 -5.283905      18.17309 
1 1 1 -1  7  21 o 103.6991 7.796909  31.99393       4.771790  37.51429       7.532050  28.29276       6.167358  110.9458 11.35157 96.45229 10.69154 14.49355       15.59382 
1 1 1 -1  7  22 o 167.0639 10.59407  85.05901       10.58502  0.000000       0.000000  85.05901       10.58502  ?        ?        167.0639 10.59407 ?              ?        
1 1 1 -1  7  23 o 231.9529 9.028300  165.1084       12.49146  179.8059       18.46208  152.6994       16.96401  241.4126 12.78717 222.4932 12.74869 18.91936       18.05660 
1 1 1 -1  7  24 o 279.5721 14.83492  245.0208       24.80420  245.0208       24.80420  0.000000       0.000000  279.5721 14.83492 ?        ?        ?              ?        
1 1 1 -1  7  25 o 88.51073 8.833217  24.20087       4.645160  25.41674       7.046548  23.26643       6.177418  90.31798 13.04535 86.70348 11.91308 3.614502       17.66643 
1 1 1 -1  7  26 o 179.9731 6.915987  95.84522       7.108951  88.15963       8.693367  111.3584       12.35090  170.0132 8.549859 189.9330 10.87306 -19.91980      13.83197 
1 1 1 -1  7  27 f 108.1055 6.615550  34.82531       4.007420  32.98596       4.826877  38.90565       7.189221  104.0839 7.754189 112.1270 10.72075 -8.043121      13.23110 
1 1 1 -1  7  28 o 135.6408 8.391012  57.59454       6.723410  58.68724       10.37754  56.80409       8.826365  136.2619 12.73426 135.0197 10.93046 1.242111       16.78202 
1 1 1 -1  7  29 o 52.09385 8.758847  7.570350       2.342665  6.305628       2.647486  12.13341       5.028800  44.11526 10.23288 60.07244 14.21822 -15.95718      17.51769 
1 1 1 -1  7  30 o 200.9821 9.495558  132.6052       11.36234  132.5328       16.84326  132.6658       15.39216  200.0443 14.07842 201.9200 12.74600 -1.875732      18.99112 
1 1 1 -1  7  31 o 68.21400 9.416964  13.12641       3.110736  22.22002       7.132902  10.99066       3.456784  78.68875 15.70699 57.73926 10.39266 20.94949       18.83393 
1 1 1 -1  7  32 o 37.90218 8.590154  5.240211       2.348969  6.621883       2.749763  1.509635       4.518359  44.01302 10.57768 31.79132 13.53794 12.22170       17.18031 
1 1 1 -1  8  1  o 206.6766 7.715513  127.9429       9.536793  127.9429       9.536793  0.000000       0.000000  206.6766 7.715513 ?        ?        ?              ?        
1 1 1 -1  8  2  o 252.1267 8.716764  190.4783       13.14379  190.4783       13.14379  0.000000       0.000000  252.1267 8.716764 ?        ?        ?              ?        
1 1 1 -1  8  3  o 989.2524 41.62328  3059.355       246.2576  3059.355       246.2576  0.000000       0.000000  989.2524 41.62328 ?        ?        ?              ?        
1 1 1 -1  8  4  o 454.9938 13.75717  622.0502       37.43525  622.0502       37.43525  0.000000       0.000000  454.9938 13.75717 ?        ?        ?              ?        
1 1 1 -1  8  5  o 211.7703 7.561671  134.7391       9.545796  131.0247       13.96483  137.9969       13.07832  208.9980 11.17242 214.5426 10.19277 -5.544571      15.12334 
1 1 1 -1  8  6  o 184.5157 7.247643  102.0803       7.997240  102.7596       11.26133  101.3892       11.35892  185.1387 10.17059 183.8927 10.32824 1.246017       14.49529 
1 1 1 -1  8  7  o 355.1049 11.18874  378.2603       23.76205  378.2603       23.76205  0.000000       0.000000  355.1049 11.18874 ?        ?        ?              ?        
1 1 1 -1  8  8  o 377.9149 11.77505  428.6161       26.61356  428.6161       26.61356  0.000000       0.000000  377.9149 11.77505 ?        ?        ?              ?        
1 1 1 -1  8  9  o 246.4263 7.353835  179.0889       10.27472  172.8978       12.55719  191.6309       17.87265  240.1994 8.741262 252.6531 11.82818 -12.45370      14.70767 
1 1 1 -1  8  10 o 233.5854 8.504584  164.1713       11.85246  151.2817       16.77267  177.0278       16.75117  224.3698 12.49947 242.8009 11.53582 -18.43108      17.00917 
1 1 1 -1  8  11 o 239.6035 8.465990  172.8178       12.09684  169.0943       17.68161  176.0943       16.58594  237.1208 12.46826 242.0862 11.45576 -4.965424      16.93198 
1 1 1 -1  8  12 o 180.4814 7.581285  97.74938       8.171979  105.2402       11.77794  90.79564       11.34790  187.1560 10.52251 173.8069 10.91698 13.34906       15.16257 
1 1 1 -1  8  13 o 219.0273 6.591967  139.4970       8.025899  132.2464       9.591490  156.4303       14.65783  209.9919 7.637255 228.0627 10.74655 -18.07082      13.18393 
1 1 1 -1  8  14 o 152.6155 7.432485  70.42319       6.726540  72.95702       9.045054  67.28791       10.06144  155.7727 9.708979 149.4584 11.25625 6.314285       14.86497 
1 1 1 -1  8  15 o 164.2948 6.968951  81.48100       6.809562  91.81261       9.669179  71.31441       9.591638  174.7213 9.253319 153.8683 10.42311 20.85297       13.93790 
1 1 1 -1  8  16 o 426.5701 14.41848  563.6035       36.61474  583.4041       50.04417  540.7937       53.71233  435.4124 19.21792 417.7278 21.49980 17.68463       28.83695 
1 1 1 -1  8  17 o 116.9138 6.669959  41.67254       4.586612  44.22265       6.080484  38.30600       6.986350  121.2108 8.387845 112.6168 10.37292 8.594063       13.33992 
1 1 1 -1  8  18 o 39.71656 13.62318  4.427424       3.902666  0.000000       0.000000  4.427424       3.902666  ?        ?        39.71656 13.62318 ?              ?        
1 1 1 -1  8  19 o 315.1602 15.01496  305.8026       28.30100  0.000000       0.000000  305.8026       28.30100  ?        ?        315.1602 15.01496 ?              ?        
1 1 1 -1  8  20 o 244.6135 12.73165  183.3291       18.62565  0.000000       0.000000  183.3291       18.62565  ?        ?        244.6135 12.73165 ?              ?        
1 1 1 -1  8  21 o 129.2508 7.334437  50.41875       5.669519  50.41875       5.669519  0.000000       0.000000  129.2508 7.334437 ?        ?        ?              ?        
1 1 1 -1  8  22 o 107.6839 12.46306  35.72470       8.026418  35.72470       8.026418  0.000000       0.000000  107.6839 12.46306 ?        ?        ?              ?        
1 1 1 -1  8  23 o 107.6244 8.005069  34.27700       5.054023  43.57154       8.144114  28.45572       6.445241  119.0134 11.44199 96.23537 11.19846 22.77806       16.01014 
1 1 1 -1  8  24 o 94.74701 8.514778  27.50571       4.674068  28.98577       7.699647  26.64202       5.881819  96.36863 13.35946 93.12540 10.56081 3.243233       17.02956 
1 1 1 -1  8  25 f 198.8391 7.169151  118.9575       8.088559  113.6711       9.883006  129.6821       14.07673  193.0637 8.559377 204.6145 11.50321 -11.55078      14.33830 
1 1 1 -1  8  26 o 72.53734 10.52792  18.55198       4.183826  12.98516       7.301987  21.27277       5.104868  62.03132 18.37660 83.04336 10.27858 -21.01204      21.05584 
1 1 1 -1  8  27 o 91.16695 7.327333  25.48194       3.626315  25.08666       4.296854  26.46035       6.760127  90.62263 7.928071 91.71126 12.32497 -1.088623      14.65467 
1 1 1 -1  8  28 o 119.5694 8.552439  44.66133       6.070697  52.10028       9.244650  39.02157       8.049435  128.2167 12.05590 110.9220 12.13392 17.29468       17.10488 
1 1 1 -1  8  29 o 102.8877 9.569370  35.50835       5.683418  29.51415       8.696529  39.97702       7.508778  93.71327 15.51667 112.0622 11.20376 -18.34891      19.13874 
1 1 1 -1  8  30 o 61.73903 8.255651  11.01230       2.520042  9.727201       2.827724  15.97228       5.555298  55.71091 8.486928 67.76715 14.16316 -12.05624      16.51130 
1 1 1 -1  8  31 o 70.50402 14.22916  17.87152       5.793006  0.000000       0.000000  17.87152       5.793006  ?        ?        70.50402 14.22916 ?              ?        
1 1 1 -1  8  32 o 34.71898 7.425443  3.951785       1.495164  3.951785       1.495164  0.000000       0.000000  34.71898 7.425443 ?        ?        ?              ?        
1 1 1 -1  9  1  o 188.1251 7.092513  105.9650       7.979822  105.9650       7.979822  0.000000       0.000000  188.1251 7.092513 ?        ?        ?              ?        
1 1 1 -1  9  2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -1  9  3  o 330.3683 15.03982  328.2799       29.71580  328.2799       29.71580  0.000000       0.000000  330.3683 15.03982 ?        ?        ?              ?        
1 1 1 -1  9  4  o 301.0729 9.896016  271.7599       17.81880  271.7599       17.81880  0.000000       0.000000  301.0729 9.896016 ?        ?        ?              ?        
1 1 1 -1  9  5  o 520.1891 15.52809  814.5497       48.30872  814.5497       48.30872  0.000000       0.000000  520.1891 15.52809 ?        ?        ?              ?        
1 1 1 -1  9  6  o 88.21343 5.764989  23.66710       2.827818  24.30702       3.443881  22.34271       4.954439  90.10464 6.390793 86.32223 9.596780 3.782410       11.52998 
1 1 1 -1  9  7  o 232.9457 7.249416  163.0842       9.527156  163.6403       11.68694  161.9825       16.44927  233.6693 8.362823 232.2220 11.84396 1.447235       14.49883 
1 1 1 -1  9  8  o 288.5074 8.171425  245.6622       13.40396  236.3677       16.42148  264.2169       23.20210  280.6696 9.782966 296.3452 13.09131 -15.67557      16.34285 
1 1 1 -1  9  9  o 330.7560 9.164421  327.1282       17.15088  322.5949       21.01623  336.1669       29.67579  327.6971 10.72348 333.8148 14.86450 -6.117798      18.32884 
1 1 1 -1  9  10 o 192.0002 7.786673  110.8843       8.936637  109.2330       12.78696  112.4610       12.49473  190.5824 11.21859 193.4179 10.80149 -2.835526      15.57335 
1 1 1 -1  9  11 f 104.8974 5.912691  33.01176       3.463458  32.99410       4.203422  33.04908       6.112212  104.9208 6.698772 104.8740 9.745054 0.4677582E-01  11.82538 
1 1 1 -1  9  12 o 121.5772 5.487564  44.05516       3.875628  43.12795       4.902732  45.59983       6.327997  119.9310 6.835345 123.2235 8.586704 -3.292480      10.97513 
1 1 1 -1  9  13 o 114.1444 7.223209  39.33258       4.915561  37.57742       7.137269  40.91633       6.779805  111.6787 10.68601 116.6101 9.721534 -4.931404      14.44642 
1 1 1 -1  9  14 o 98.87444 7.547518  29.60252       4.444337  27.69294       6.445133  31.33371       6.136688  95.77521 11.25207 101.9737 10.06236 -6.198471      15.09504 
1 1 1 -1  9  15 o 147.3529 6.885837  65.57202       5.989774  66.12551       7.883534  64.81620       9.212530  148.1905 8.895168 146.5152 10.51356 1.675293       13.77167 
1 1 1 -1  9  16 o 176.0579 7.378823  94.41244       7.708540  101.6385       10.54789  86.12897       11.29329  183.4895 9.611873 168.6263 11.19822 14.86316       14.75765 
1 1 1 -1  9  17 o 340.2917 11.17415  356.6241       22.65425  317.1177       31.57798  398.5190       32.51861  320.4424 16.47738 360.1411 15.09778 -39.69864      22.34831 
1 1 1 -1  9  18 o 167.0806 11.26329  84.95567       11.25479  84.95567       11.25479  0.000000       0.000000  167.0806 11.26329 ?        ?        ?              ?        
1 1 1 -1  9  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -1  9  20 o 124.4298 7.750893  47.13209       5.709918  48.39950       8.762939  46.19692       7.527273  125.7080 11.65576 123.1516 10.22001 2.556419       15.50179 
1 1 1 -1  9  21 o 198.8859 8.434204  121.3064       10.00766  126.4076       14.78190  116.9895       13.59804  202.6086 12.19905 195.1631 11.65017 7.445480       16.86841 
1 1 1 -1  9  22 o 131.6208 8.064642  54.06391       6.203863  49.14435       9.583758  57.61230       8.139318  125.9382 12.72425 137.3035 9.911977 -11.36527      16.12928 
1 1 1 -1  9  23 o 30.53408 9.404163  -1.313058      2.920205  2.202880       5.572469  -2.644147      3.428708  38.10575 15.52620 22.96241 10.61557 15.14334       18.80833 
1 1 1 -1  9  24 o 53.78905 9.767759  10.34001       3.613627  1.717823       6.360528  14.44947       4.391137  39.13045 16.32701 68.44765 10.72685 -29.31721      19.53552 
1 1 1 -1  9  25 o 70.65717 6.805189  15.05042       2.836163  13.67531       3.661764  17.11226       4.483827  66.78912 9.167234 74.52522 10.06003 -7.736092      13.61038 
1 1 1 -1  9  26 o 98.76965 6.979560  28.44522       3.854761  25.65368       4.598954  35.03857       7.067895  91.52350 8.401950 106.0158 11.14739 -14.49232      13.95912 
1 1 1 -1  9  27 o 130.1745 9.274363  56.47066       6.860753  41.04240       10.29224  68.80846       9.203868  111.8770 15.38236 148.4720 10.36525 -36.59493      18.54873 
1 1 1 -1  9  28 o 69.17526 14.81240  16.35381       5.943251  0.000000       0.000000  16.35381       5.943251  ?        ?        69.17526 14.81240 ?              ?        
1 1 1 -1  9  29 o 34.85016 14.53090  2.026355       5.033073  0.000000       0.000000  2.026355       5.033073  ?        ?        34.85016 14.53090 ?              ?        
1 1 1 -1  9  30 o 58.98241 17.93584  13.79832       6.889300  13.79832       6.889300  0.000000       0.000000  58.98241 17.93584 ?        ?        ?              ?        
1 1 1 -1  9  31 f 129.3002 9.351498  59.14407       7.091380  60.68479       11.14952  58.09740       9.189674  128.6530 14.49072 129.9474 11.82460 -1.294342      18.70300 
1 1 1 -1  10 1  o 450.8172 19.51145  615.7818       52.60613  615.7818       52.60613  0.000000       0.000000  450.8172 19.51145 ?        ?        ?              ?        
1 1 1 -1  10 2  o 473.8810 14.38795  676.4440       40.77693  676.4440       40.77693  0.000000       0.000000  473.8810 14.38795 ?        ?        ?              ?        
1 1 1 -1  10 3  o 372.4145 11.65077  416.8005       25.94942  416.8005       25.94942  0.000000       0.000000  372.4145 11.65077 ?        ?        ?              ?        
1 1 1 -1  10 4  o 662.1832 19.48713  1330.364       77.17422  1330.364       77.17422  0.000000       0.000000  662.1832 19.48713 ?        ?        ?              ?        
1 1 1 -1  10 5  o 308.7538 10.15158  286.2640       18.74530  286.2640       18.74530  0.000000       0.000000  308.7538 10.15158 ?        ?        ?              ?        
1 1 1 -1  10 6  o 130.5841 9.888875  51.21067       7.722954  51.21067       7.722954  0.000000       0.000000  130.5841 9.888875 ?        ?        ?              ?        
1 1 1 -1  10 7  o 150.5638 5.987004  66.89199       5.174100  64.18023       6.407440  71.97442       8.771922  146.3152 7.322321 154.8125 9.474200 -8.497253      11.97401 
1 1 1 -1  10 8  o 484.5264 15.14118  719.0048       43.84949  691.9001       62.07047  746.0084       61.95477  475.1795 21.84143 493.8734 20.97553 -18.69382      30.28235 
1 1 1 -1  10 9  o 84.07630 6.103168  20.99190       2.783020  20.67549       3.289919  21.78802       5.218451  83.04772 6.623860 85.10488 10.25276 -2.057159      12.20634 
1 1 1 -1  10 10 o 413.7977 11.05611  515.3905       25.90133  506.1014       31.74074  533.9050       44.81102  409.2414 12.96854 418.3539 17.90996 -9.112549      22.11221 
1 1 1 -1  10 11 o 45.37226 8.323072  5.742212       2.104356  4.722575       2.470210  8.440117       4.018135  38.92434 10.40924 51.82018 12.99007 -12.89584      16.64614 
1 1 1 -1  10 12 f 80.94009 6.068937  19.99943       2.842062  20.98976       3.641676  18.45653       4.545500  83.60690 7.283044 78.27328 9.710058 5.333611       12.13787 
1 1 1 -1  10 13 o 217.1741 7.045871  139.8757       8.689393  134.8619       10.63739  149.9311       15.06435  211.7002 8.401706 222.6479 11.31320 -10.94771      14.09174 
1 1 1 -1  10 14 o 267.3202 9.292768  217.3912       14.85380  212.1449       20.78148  222.8710       21.23888  264.0172 13.16127 270.6231 13.12262 -6.605957      18.58554 
1 1 1 -1  10 15 o 60.04531 6.880864  9.310413       2.210384  7.061766       2.558620  15.92580       4.388567  47.54897 9.330649 72.54164 10.11554 -24.99267      13.76173 
1 1 1 -1  10 16 o 209.1615 12.10489  133.4043       15.14220  133.4043       15.14220  0.000000       0.000000  209.1615 12.10489 ?        ?        ?              ?        
1 1 1 -1  10 17 o 78.65518 6.496584  16.81176       2.894293  12.13704       3.508844  26.76331       5.119545  63.29654 9.269105 94.01382 9.105280 -30.71729      12.99317 
1 1 1 -1  10 18 o 78.32664 7.998947  18.84202       3.577252  14.09233       4.837310  24.57450       5.314256  66.74162 12.58025 89.91166 9.882803 -23.17004      15.99789 
1 1 1 -1  10 19 o 119.4082 5.711350  41.74770       3.945673  37.97793       4.901308  48.68946       6.651039  112.1319 7.308641 126.6845 8.778488 -14.55262      11.42270 
1 1 1 -1  10 20 o 117.7602 6.832858  41.42862       4.763227  35.31148       6.254786  49.87376       7.349229  107.6070 9.719090 127.9133 9.606825 -20.30626      13.66572 
1 1 1 -1  10 21 o 120.5814 8.065206  46.07545       5.582324  32.10469       7.985258  59.42928       7.806958  101.5984 13.14183 139.5644 9.353212 -37.96600      16.13041 
1 1 1 -1  10 22 o 130.4350 6.138064  49.08689       4.549193  43.63074       5.505934  60.82436       8.075596  119.8924 7.678796 140.9777 9.578070 -21.08527      12.27613 
1 1 1 -1  10 23 o 132.6752 6.254112  51.31707       4.716184  46.39029       5.720984  61.76625       8.331637  123.5251 7.744070 141.8254 9.822680 -18.30035      12.50822 
1 1 1 -1  10 24 o 64.60141 7.189878  11.73640       2.571034  10.08782       3.024950  16.02656       4.879775  57.40240 8.811338 71.80041 11.36388 -14.39800      14.37976 
1 1 1 -1  10 25 o 143.6851 6.679834  62.95971       5.466518  61.37677       6.736536  66.01185       9.354235  141.7061 7.948801 145.6640 10.73766 -3.957916      13.35967 
1 1 1 -1  10 26 o 119.7131 6.356323  36.54931       4.055322  28.29972       4.624688  64.00110       8.436296  95.99227 8.055637 143.4339 9.834535 -47.44158      12.71265 
1 1 1 -1  10 27 o 35.38569 7.889128  4.006696       1.626982  4.006696       1.626982  0.000000       0.000000  35.38569 7.889128 ?        ?        ?              ?        
1 1 1 -1  10 28 o 108.4095 14.46819  39.95318       9.380537  39.95318       9.380537  0.000000       0.000000  108.4095 14.46819 ?        ?        ?              ?        
1 1 1 -1  10 29 o 75.58073 10.35518  24.27103       5.133449  4.355142       7.913868  38.73830       6.745006  42.18517 17.93919 108.9763 10.34913 -66.79115      20.71036 
1 1 1 -1  10 30 o 66.97459 11.58851  17.84044       4.527085  17.33505       7.372340  18.14636       5.735886  63.89896 18.33472 70.05023 14.17788 -6.151276      23.17702 
1 1 1 -1  11 1  o 578.9896 17.31366  1018.252       59.95230  1018.252       59.95230  0.000000       0.000000  578.9896 17.31366 ?        ?        ?              ?        
1 1 1 -1  11 2  o 195.2412 7.805172  114.3600       9.113817  114.3600       9.113817  0.000000       0.000000  195.2412 7.805172 ?        ?        ?              ?        
1 1 1 -1  11 3  o 167.0751 10.48947  83.97786       10.48121  83.97786       10.48121  0.000000       0.000000  167.0751 10.48947 ?        ?        ?              ?        
1 1 1 -1  11 4  o 94.42506 8.807880  26.77990       4.973990  26.77990       4.973990  0.000000       0.000000  94.42506 8.807880 ?        ?        ?              ?        
1 1 1 -1  11 5  o 51.19694 10.17329  8.161255       3.005188  8.161255       3.005188  0.000000       0.000000  51.19694 10.17329 ?        ?        ?              ?        
1 1 1 -1  11 6  o 308.6021 10.25164  286.6759       18.92076  286.6759       18.92076  0.000000       0.000000  308.6021 10.25164 ?        ?        ?              ?        
1 1 1 -1  11 7  o 131.8394 7.260229  52.16158       5.724556  52.16158       5.724556  0.000000       0.000000  131.8394 7.260229 ?        ?        ?              ?        
1 1 1 -1  11 8  o 251.2806 9.029072  191.3750       13.54509  181.1279       19.34120  201.2381       18.97534  244.5614 13.22359 257.9999 12.29770 -13.43846      18.05814 
1 1 1 -1  11 9  o 225.3447 8.456701  153.3926       11.38737  162.5421       16.39311  144.8609       15.83001  231.8598 11.82197 218.8297 12.09563 13.03008       16.91340 
1 1 1 -1  11 10 o 186.7389 6.740228  105.9381       7.103548  107.6966       8.749731  102.5378       12.16666  189.2826 7.729257 184.1953 11.04451 5.087311       13.48046 
1 1 1 -1  11 11 o 190.6785 10.95286  109.9956       12.49038  0.000000       0.000000  109.9956       12.49038  ?        ?        190.6785 10.95286 ?              ?        
1 1 1 -1  11 12 o 89.95670 6.154108  22.20597       3.155359  17.09805       3.830012  32.99724       5.566908  75.31910 8.502541 104.5943 8.899380 -29.27520      12.30822 
1 1 1 -1  11 13 o 291.5169 9.939658  257.2069       17.32932  257.2069       17.32932  0.000000       0.000000  291.5169 9.939658 ?        ?        ?              ?        
1 1 1 -1  11 14 o 94.02800 7.606802  26.77992       4.271371  28.56972       6.238675  25.20062       5.860324  96.97680 10.75668 91.07921 10.75861 5.897591       15.21360 
1 1 1 -1  11 15 o 50.76977 7.699107  8.885818       2.301310  11.79634       2.952198  4.378013       3.674030  62.51136 7.896601 39.02818 13.21926 23.48318       15.39821 
1 1 1 -1  11 16 o 112.5593 5.575315  36.14813       3.306949  33.97213       3.804826  42.86880       6.686705  106.2670 5.986734 118.8516 9.407208 -12.58460      11.15063 
1 1 1 -1  11 17 o 160.1657 6.383864  77.21168       5.792154  75.84515       7.102826  79.92429       10.00723  158.4379 7.495936 161.8935 10.33566 -3.455643      12.76773 
1 1 1 -1  11 18 o 197.1816 6.693478  113.7787       7.453649  105.2008       9.006776  132.4198       13.27744  186.3285 8.082461 208.0347 10.67166 -21.70619      13.38696 
1 1 1 -1  11 19 o 82.42247 6.419916  19.65154       2.965059  17.90945       3.548031  23.68524       5.398875  76.87854 7.716777 87.96639 10.26219 -11.08785      12.83983 
1 1 1 -1  11 20 o 155.3347 7.819059  74.69061       7.219467  69.79210       10.57465  78.96703       9.880406  150.2398 11.76887 160.4296 10.29779 -10.18985      15.63812 
1 1 1 -1  11 21 o 87.19067 10.44773  23.39530       5.448014  0.000000       0.000000  23.39530       5.448014  ?        ?        87.19067 10.44773 ?              ?        
1 1 1 -1  11 22 o 133.3207 6.390413  53.55502       4.848586  51.70552       5.955144  57.19196       8.350900  130.4001 7.636040 136.2413 10.24892 -5.841248      12.78083 
1 1 1 -1  11 23 o 94.57935 10.84618  28.93335       5.227231  29.49680       10.15861  28.73043       6.096227  92.85488 18.93479 96.30381 10.58453 -3.448929      21.69236 
1 1 1 -1  11 24 o 41.37347 8.459581  5.670202       2.136617  6.184764       2.532674  4.399974       3.979251  43.87627 9.888440 38.87066 13.72869 5.005611       16.91916 
1 1 1 -1  11 25 o 48.19444 8.833909  7.386720       2.452388  7.386720       2.452388  0.000000       0.000000  48.19444 8.833909 ?        ?        ?              ?        
1 1 1 -1  11 26 o 30.68014 8.316828  -0.2312922     1.351077  -0.8621817     1.407824  7.124508       4.807140  15.24360 6.956175 46.11668 15.10927 -30.87309      16.63366 
1 1 1 -1  11 27 o 88.95136 7.460389  20.96236       3.600934  14.22754       4.191158  39.95065       7.037426  66.49467 10.53904 111.4081 10.56212 -44.91339      14.92078 
1 1 1 -1  11 28 o 36.38097 10.17797  2.660116       3.787512  -4.347954      6.181455  6.872643       4.792508  28.93757 13.65899 43.82436 15.09291 -14.88678      20.35593 
1 1 1 -1  11 29 o 44.98122 11.34564  6.849574       3.872847  12.10532       6.370868  3.768933       4.877554  53.86240 17.37682 36.10004 14.59249 17.76236       22.69129 
1 1 1 -1  12 1  o 21.24841 9.866391  -2.657212      3.010026  -2.657212      3.010026  0.000000       0.000000  21.24841 9.866391 ?        ?        ?              ?        
1 1 1 -1  12 2  o 103.5681 7.201720  32.20354       4.460757  32.20354       4.460757  0.000000       0.000000  103.5681 7.201720 ?        ?        ?              ?        
1 1 1 -1  12 3  o 299.6348 10.08254  270.6371       18.06794  270.6371       18.06794  0.000000       0.000000  299.6348 10.08254 ?        ?        ?              ?        
1 1 1 -1  12 4  o 136.2914 7.278893  55.78830       5.933077  55.78830       5.933077  0.000000       0.000000  136.2914 7.278893 ?        ?        ?              ?        
1 1 1 -1  12 5  o 251.3931 8.829660  190.2507       13.27528  190.2507       13.27528  0.000000       0.000000  251.3931 8.829660 ?        ?        ?              ?        
1 1 1 -1  12 6  o 40.39601 13.83857  4.564944       4.026794  4.564944       4.026794  0.000000       0.000000  40.39601 13.83857 ?        ?        ?              ?        
1 1 1 -1  12 7  o 187.2681 11.21392  106.1516       12.55936  106.1516       12.55936  0.000000       0.000000  187.2681 11.21392 ?        ?        ?              ?        
1 1 1 -1  12 8  o 34.86998 13.08327  2.780494       3.692667  2.780494       3.692667  0.000000       0.000000  34.86998 13.08327 ?        ?        ?              ?        
1 1 1 -1  12 9  o 156.3258 7.387364  73.53051       6.906634  73.53051       6.906634  0.000000       0.000000  156.3258 7.387364 ?        ?        ?              ?        
1 1 1 -1  12 10 o 95.34682 7.539569  27.37673       4.299313  27.37673       4.299313  0.000000       0.000000  95.34682 7.539569 ?        ?        ?              ?        
1 1 1 -1  12 11 o 48.24887 8.533138  7.379911       2.352869  7.513003       2.863256  7.103155       4.128899  48.91062 10.12200 47.58712 13.74055 1.323502       17.06628 
1 1 1 -1  12 12 o 101.9150 6.274113  31.50923       3.648299  31.72315       4.536256  31.11744       6.138956  102.5851 7.393787 101.2449 10.13853 1.340248       12.54823 
1 1 1 -1  12 13 o 59.25509 9.064648  10.42212       3.238166  16.87540       5.050528  5.917601       4.219591  74.35762 11.35704 44.15257 14.13114 30.20506       18.12930 
1 1 1 -1  12 14 o 96.20732 5.823676  28.37995       3.252736  29.74087       4.189457  26.31448       5.161203  99.29961 7.054462 93.11502 9.267976 6.184593       11.64735 
1 1 1 -1  12 15 o 54.94380 8.263804  10.63431       2.572543  13.16540       3.176622  5.811130       4.385094  65.94982 8.053889 43.93778 14.43249 22.01204       16.52761 
1 1 1 -1  12 16 o 29.05399 8.648293  0.2180595      2.624848  -1.541278      3.881209  1.701006       3.563323  26.53072 11.87861 31.57726 12.57261 -5.046537      17.29659 
1 1 1 -1  12 17 o 159.8985 6.403282  76.59857       5.809198  73.98473       7.110231  81.84640       10.07474  156.2861 7.607062 163.5109 10.30246 -7.224808      12.80656 
1 1 1 -1  12 18 o 97.53760 5.553602  26.37314       2.847663  23.94593       3.254806  34.29510       5.880144  89.08401 6.109125 105.9912 9.276237 -16.90719      11.10720 
1 1 1 -1  12 19 o 44.96761 7.424371  6.779085       2.170999  10.19133       2.878417  2.276706       3.306397  57.85614 8.318748 32.07907 12.29974 25.77706       14.84874 
1 1 1 -1  12 20 o 169.2739 8.420742  90.65408       8.341257  71.93826       12.03883  107.9343       11.56790  151.3659 13.29872 187.1819 10.33342 -35.81599      16.84148 
1 1 1 -1  12 21 o 98.33609 10.67652  29.93035       6.278977  0.000000       0.000000  29.93035       6.278977  ?        ?        98.33609 10.67652 ?              ?        
1 1 1 -1  12 22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -1  12 23 o 109.9632 13.20805  38.68692       8.686252  38.68692       8.686252  0.000000       0.000000  109.9632 13.20805 ?        ?        ?              ?        
1 1 1 -1  12 24 o 62.01325 8.595004  10.24305       2.716568  7.859555       3.077327  18.65831       5.782298  49.05605 10.78298 74.97045 13.38745 -25.91441      17.19001 
1 1 1 -1  12 25 o 81.82433 7.198619  16.97090       3.130327  12.18434       3.570042  32.89052       6.510705  62.16296 9.602744 101.4857 10.72697 -39.32273      14.39724 
1 1 1 -1  12 26 o 30.08731 8.448693  1.438201       1.515889  1.110323       1.603726  4.187787       4.644170  22.19864 8.552332 37.97599 14.57324 -15.77735      16.89739 
1 1 1 -1  12 27 f 40.02477 10.62196  5.282499       3.655676  1.462344       6.065724  7.461521       4.581134  34.97922 15.28955 45.07031 14.74901 -10.09109      21.24391 
1 1 1 -1  12 28 o 44.75881 11.48404  7.962691       4.043959  6.047296       6.425532  9.218960       5.203806  41.42201 16.74701 48.09561 15.71849 -6.673599      22.96809 
1 1 1 -1  13 1  o 133.3096 7.200189  53.45266       5.740524  53.45266       5.740524  0.000000       0.000000  133.3096 7.200189 ?        ?        ?              ?        
1 1 1 -1  13 2  o 163.8255 10.57855  81.28299       10.36464  81.28299       10.36464  0.000000       0.000000  163.8255 10.57855 ?        ?        ?              ?        
1 1 1 -1  13 3  o 53.46532 10.67522  8.959465       3.293941  8.959465       3.293941  0.000000       0.000000  53.46532 10.67522 ?        ?        ?              ?        
1 1 1 -1  13 4  o 163.6283 10.82503  81.19596       10.59336  81.19596       10.59336  0.000000       0.000000  163.6283 10.82503 ?        ?        ?              ?        
1 1 1 -1  13 5  o 148.6308 10.61240  66.99370       9.433416  66.99370       9.433416  0.000000       0.000000  148.6308 10.61240 ?        ?        ?              ?        
1 1 1 -1  13 6  o 49.62796 11.03099  7.768834       3.189183  7.768834       3.189183  0.000000       0.000000  49.62796 11.03099 ?        ?        ?              ?        
1 1 1 -1  13 7  o 77.72510 8.082456  18.22850       3.757084  18.22850       3.757084  0.000000       0.000000  77.72510 8.082456 ?        ?        ?              ?        
1 1 1 -1  13 8  o 77.89878 8.360372  18.33153       3.894956  18.33153       3.894956  0.000000       0.000000  77.89878 8.360372 ?        ?        ?              ?        
1 1 1 -1  13 9  o 78.23125 7.772947  18.47256       3.636740  18.47256       3.636740  0.000000       0.000000  78.23125 7.772947 ?        ?        ?              ?        
1 1 1 -1  13 10 o 27.95351 12.13095  -0.4553689     3.760589  -0.4553689     3.760589  0.000000       0.000000  27.95351 12.13095 ?        ?        ?              ?        
1 1 1 -1  13 11 o 62.95411 13.68668  12.68156       5.006142  12.68156       5.006142  0.000000       0.000000  62.95411 13.68668 ?        ?        ?              ?        
1 1 1 -1  13 12 o 54.67970 7.235680  9.473106       2.273649  10.59533       3.034675  8.037052       3.432869  59.11895 8.583003 50.24046 11.65128 8.878487       14.47136 
1 1 1 -1  13 13 o 177.0128 6.554018  93.22430       6.640918  88.43295       8.182092  102.4739       11.36838  170.8743 8.006476 183.1514 10.37868 -12.27713      13.10804 
1 1 1 -1  13 14 o 48.29076 9.881665  6.975345       3.063526  10.33539       4.781847  4.636127       3.989866  56.50930 14.17385 40.07222 13.77285 16.43708       19.76333 
1 1 1 -1  13 15 o 164.4933 6.543381  82.42128       6.143597  82.20712       7.627254  82.81693       10.36678  164.6674 7.744874 164.3192 10.54895 0.3481598      13.08676 
1 1 1 -1  13 16 o 58.99132 7.376896  11.35634       2.430715  13.09179       3.155733  8.824736       3.811466  65.64300 8.038325 52.33964 12.37173 13.30336       14.75379 
1 1 1 -1  13 17 o 78.73219 8.670777  19.64783       3.954782  17.88463       5.781285  21.19858       5.421818  74.57246 13.45801 82.89191 10.93670 -8.319450      17.34155 
1 1 1 -1  13 18 o 85.73992 9.800703  22.58111       5.025585  0.000000       0.000000  22.58111       5.025585  ?        ?        85.73992 9.800703 ?              ?        
1 1 1 -1  13 19 o 184.1943 10.94602  105.1714       12.05809  105.1714       12.05809  0.000000       0.000000  184.1943 10.94602 ?        ?        ?              ?        
1 1 1 -1  13 20 o 40.95555 11.74992  5.386558       3.027981  5.386558       3.027981  0.000000       0.000000  40.95555 11.74992 ?        ?        ?              ?        
1 1 1 -1  13 21 o 126.4712 6.672816  48.08230       4.782032  45.29486       5.820022  53.87455       8.389684  121.5790 8.004234 131.3633 10.67886 -9.784355      13.34563 
1 1 1 -1  13 22 o 100.2237 7.602106  30.20012       4.442126  25.46399       5.573918  38.44420       7.353938  90.12280 10.34141 110.3245 11.14555 -20.20174      15.20421 
1 1 1 -1  13 23 o 114.8260 7.829233  40.82135       5.285567  32.41200       6.883118  52.90637       8.251400  100.5901 11.44152 129.0619 10.69014 -28.47180      15.65847 
1 1 1 -1  13 24 o 36.92469 15.48151  2.391560       5.759504  2.391560       5.759504  0.000000       0.000000  36.92469 15.48151 ?        ?        ?              ?        
1 1 1 -1  13 25 o 46.42844 9.404309  7.480582       2.410926  7.504210       2.688381  7.383516       5.449072  47.49954 9.789116 45.35735 16.06043 2.142185       18.80862 
1 1 1 -1  13 26 o 100.0647 7.165023  33.18735       3.811470  33.36613       4.500063  32.73354       7.169505  102.8345 7.317010 97.29498 12.32118 5.539474       14.33005 
1 1 1 -1  14 1  o 141.7035 10.39748  61.06507       8.811603  61.06507       8.811603  0.000000       0.000000  141.7035 10.39748 ?        ?        ?              ?        
1 1 1 -1  14 2  o 80.23935 11.86512  19.68252       5.693846  19.68252       5.693846  0.000000       0.000000  80.23935 11.86512 ?        ?        ?              ?        
1 1 1 -1  14 3  o 76.91537 12.63903  18.14569       5.813977  18.14569       5.813977  0.000000       0.000000  76.91537 12.63903 ?        ?        ?              ?        
1 1 1 -1  14 4  o 127.7903 7.665676  49.30486       5.858609  49.30486       5.858609  0.000000       0.000000  127.7903 7.665676 ?        ?        ?              ?        
1 1 1 -1  14 5  o 107.9869 7.499275  35.20199       4.843247  35.20199       4.843247  0.000000       0.000000  107.9869 7.499275 ?        ?        ?              ?        
1 1 1 -1  14 6  o 75.69112 8.307236  17.33835       3.760519  17.33835       3.760519  0.000000       0.000000  75.69112 8.307236 ?        ?        ?              ?        
1 1 1 -1  14 7  o 112.3842 7.703640  38.17452       5.177828  38.17452       5.177828  0.000000       0.000000  112.3842 7.703640 ?        ?        ?              ?        
1 1 1 -1  14 8  o 240.5363 8.816374  175.5557       12.68285  175.5557       12.68285  0.000000       0.000000  240.5363 8.816374 ?        ?        ?              ?        
1 1 1 -1  14 9  o 124.3839 7.411223  46.76781       5.513155  46.76781       5.513155  0.000000       0.000000  124.3839 7.411223 ?        ?        ?              ?        
1 1 1 -1  14 10 o 53.43685 10.54698  9.023632       3.250993  9.023632       3.250993  0.000000       0.000000  53.43685 10.54698 ?        ?        ?              ?        
1 1 1 -1  14 11 o 49.79309 10.07306  7.837758       2.896664  7.837758       2.896664  0.000000       0.000000  49.79309 10.07306 ?        ?        ?              ?        
1 1 1 -1  14 12 f 101.1349 7.831757  31.02189       4.737037  31.02189       4.737037  0.000000       0.000000  101.1349 7.831757 ?        ?        ?              ?        
1 1 1 -1  14 13 o 154.2421 11.44658  73.43732       10.55906  73.43732       10.55906  0.000000       0.000000  154.2421 11.44658 ?        ?        ?              ?        
1 1 1 -1  14 14 o 166.9868 10.76753  85.90156       10.75337  85.90156       10.75337  0.000000       0.000000  166.9868 10.76753 ?        ?        ?              ?        
1 1 1 -1  14 15 f 42.62018 9.402393  5.311570       2.832934  2.413063       3.911352  8.509907       4.108676  34.06941 13.29164 51.17094 13.30234 -17.10153      18.80479 
1 1 1 -1  14 16 o 113.5582 10.41392  39.78117       7.072599  0.000000       0.000000  39.78117       7.072599  ?        ?        113.5582 10.41392 ?              ?        
1 1 1 -1  14 17 o 35.94407 11.91467  3.888732       2.986050  3.888732       2.986050  0.000000       0.000000  35.94407 11.91467 ?        ?        ?              ?        
1 1 1 -1  14 18 o 51.05255 9.357263  8.129468       2.474398  7.896645       2.771911  9.042752       5.489964  49.80956 9.653643 52.29553 16.03249 -2.485970      18.71453 
1 1 1 -1  14 19 o 118.0078 7.044243  43.92732       4.638679  45.27375       5.686570  41.24966       8.019300  121.5996 7.819376 114.4161 11.71934 7.183472       14.08849 
1 1 1 -1  14 20 o 47.65276 8.984070  7.674043       2.314454  8.073712       2.566649  5.934871       5.354117  51.15328 8.389706 44.15225 15.88921 7.001026       17.96814 
1 1 1 -1  14 21 o 36.57748 9.544968  3.560178       2.515811  3.204629       2.939208  4.534520       4.865601  33.19144 11.79078 39.96352 15.01343 -6.772079      19.08994 
1 1 1 -1  14 22 o 77.45638 7.648908  17.84621       3.354982  15.06320       4.031833  24.11154       6.049469  68.87537 9.787962 86.03737 11.75666 -17.16199      15.29782 
1 1 1 -1  14 23 f 85.63068 6.663622  19.50522       2.993508  15.76337       3.386036  32.89540       6.405334  70.82557 7.993834 100.4358 10.66368 -29.61021      13.32724 
1 1 1 -1  14 24 o 84.34258 10.43007  26.66145       4.918814  21.63550       7.602737  30.27980       6.450840  73.82088 17.48897 94.86428 11.37018 -21.04340      20.86013 
1 1 1 -1  14 25 o 102.3353 8.198042  33.73941       5.017435  33.73941       5.017435  0.000000       0.000000  102.3353 8.198042 ?        ?        ?              ?        
1 1 1 -1  15 1  o 132.5271 10.29773  53.65467       8.161924  53.65467       8.161924  0.000000       0.000000  132.5271 10.29773 ?        ?        ?              ?        
1 1 1 -1  15 2  o 82.86245 11.05682  21.04727       5.479417  21.04727       5.479417  0.000000       0.000000  82.86245 11.05682 ?        ?        ?              ?        
1 1 1 -1  15 3  o 36.36871 11.76670  3.971064       2.919659  3.971064       2.919659  0.000000       0.000000  36.36871 11.76670 ?        ?        ?              ?        
1 1 1 -1  15 4  o 42.85520 11.69794  5.834645       3.082127  5.834645       3.082127  0.000000       0.000000  42.85520 11.69794 ?        ?        ?              ?        
1 1 1 -1  15 5  f 243.6659 9.200144  180.7993       13.40713  180.7993       13.40713  0.000000       0.000000  243.6659 9.200144 ?        ?        ?              ?        
1 1 1 -1  15 6  o 106.5495 7.564250  34.38100       4.820183  34.38100       4.820183  0.000000       0.000000  106.5495 7.564250 ?        ?        ?              ?        
1 1 1 -1  15 7  o 52.81561 10.85548  8.860949       3.314313  8.860949       3.314313  0.000000       0.000000  52.81561 10.85548 ?        ?        ?              ?        
1 1 1 -1  15 8  o 66.95543 8.858853  13.65580       3.547396  13.65580       3.547396  0.000000       0.000000  66.95543 8.858853 ?        ?        ?              ?        
1 1 1 -1  15 9  o 145.0193 7.864256  63.85019       6.820713  63.85019       6.820713  0.000000       0.000000  145.0193 7.864256 ?        ?        ?              ?        
1 1 1 -1  15 10 o 147.2461 7.536397  65.78158       6.636726  65.78158       6.636726  0.000000       0.000000  147.2461 7.536397 ?        ?        ?              ?        
1 1 1 -1  15 11 o 94.33965 8.208508  27.09453       4.631320  27.09453       4.631320  0.000000       0.000000  94.33965 8.208508 ?        ?        ?              ?        
1 1 1 -1  15 12 o 180.6042 11.26680  101.0060       12.16956  101.0060       12.16956  0.000000       0.000000  180.6042 11.26680 ?        ?        ?              ?        
1 1 1 -1  15 13 o 44.18957 14.56470  6.042167       4.464400  6.042167       4.464400  0.000000       0.000000  44.18957 14.56470 ?        ?        ?              ?        
1 1 1 -1  15 14 o 47.24169 12.61497  7.249131       3.631270  7.249131       3.631270  0.000000       0.000000  47.24169 12.61497 ?        ?        ?              ?        
1 1 1 -1  15 15 f 136.0327 12.29636  58.15796       10.00382  58.15796       10.00382  0.000000       0.000000  136.0327 12.29636 ?        ?        ?              ?        
1 1 1 -1  15 16 o 37.40063 15.57157  1.837934       5.767806  1.837934       5.767806  0.000000       0.000000  37.40063 15.57157 ?        ?        ?              ?        
1 1 1 -1  15 17 o 54.56525 17.40571  10.12502       6.405833  10.12502       6.405833  0.000000       0.000000  54.56525 17.40571 ?        ?        ?              ?        
1 1 1 -1  15 18 o 64.34923 9.655659  12.93388       3.715964  12.93388       3.715964  0.000000       0.000000  64.34923 9.655659 ?        ?        ?              ?        
1 1 1 -1  15 19 o 74.90466 7.364234  17.28496       3.299003  17.28496       3.299003  0.000000       0.000000  74.90466 7.364234 ?        ?        ?              ?        
1 1 1 -1  15 20 o 64.84059 8.440953  14.68218       3.059525  17.48730       3.993740  10.69723       4.760091  74.51357 8.961860 55.16763 14.30678 19.34594       16.88191 
1 1 1 -1  15 21 o 95.60318 7.274358  26.72869       3.788209  22.99383       4.405947  37.31715       7.418549  85.16865 8.649941 106.0377 11.69802 -20.86907      14.54872 
1 1 1 -1  15 22 o 48.64363 9.625101  7.581325       2.737361  5.720749       3.249878  12.12467       5.078455  40.35461 12.32923 56.93266 14.78378 -16.57805      19.25020 
1 1 1 -1  15 23 o 30.12286 8.912119  1.515466       2.473406  0.8174852      2.937495  3.215914       4.584976  25.77657 10.94458 34.46914 14.06839 -8.692570      17.82424 
1 1 1 -1  16 1  o 88.91093 7.931195  24.01949       4.217354  24.01949       4.217354  0.000000       0.000000  88.91093 7.931195 ?        ?        ?              ?        
1 1 1 -1  16 2  o 59.73890 8.542589  10.87216       3.052060  10.87216       3.052060  0.000000       0.000000  59.73890 8.542589 ?        ?        ?              ?        
1 1 1 -1  16 3  o 137.4251 7.549281  57.31128       6.204661  57.31128       6.204661  0.000000       0.000000  137.4251 7.549281 ?        ?        ?              ?        
1 1 1 -1  16 4  o 138.0548 10.81383  58.74992       8.928476  58.74992       8.928476  0.000000       0.000000  138.0548 10.81383 ?        ?        ?              ?        
1 1 1 -1  16 5  o 58.47043 13.87729  11.14951       4.779952  11.14951       4.779952  0.000000       0.000000  58.47043 13.87729 ?        ?        ?              ?        
1 1 1 -1  16 6  o 38.21128 13.77432  3.990595       4.025375  3.990595       4.025375  0.000000       0.000000  38.21128 13.77432 ?        ?        ?              ?        
1 1 1 -1  16 7  o 125.8818 7.739618  48.18213       5.826783  48.18213       5.826783  0.000000       0.000000  125.8818 7.739618 ?        ?        ?              ?        
1 1 1 -1  16 8  f 156.6539 8.020807  74.74477       7.514595  74.74477       7.514595  0.000000       0.000000  156.6539 8.020807 ?        ?        ?              ?        
1 1 1 -1  16 9  o 133.1088 11.55707  55.09660       9.200275  55.09660       9.200275  0.000000       0.000000  133.1088 11.55707 ?        ?        ?              ?        
1 1 1 -1  16 10 o 99.77366 8.886379  30.50192       5.302577  30.50192       5.302577  0.000000       0.000000  99.77366 8.886379 ?        ?        ?              ?        
1 1 1 -1  16 11 o 95.72254 8.498551  28.05246       4.865253  28.05246       4.865253  0.000000       0.000000  95.72254 8.498551 ?        ?        ?              ?        
1 1 1 -1  16 12 o 104.2304 8.646614  33.34396       5.389973  33.34396       5.389973  0.000000       0.000000  104.2304 8.646614 ?        ?        ?              ?        
1 1 1 -1  16 13 o 91.76717 8.980058  25.95990       4.928477  25.95990       4.928477  0.000000       0.000000  91.76717 8.980058 ?        ?        ?              ?        
1 1 1 -1  16 14 o 88.07862 9.429425  24.06894       4.967090  24.06894       4.967090  0.000000       0.000000  88.07862 9.429425 ?        ?        ?              ?        
1 1 1 -1  16 15 o 38.47585 12.26897  4.723659       3.183013  4.723659       3.183013  0.000000       0.000000  38.47585 12.26897 ?        ?        ?              ?        
1 1 1 -1  16 16 o 54.46415 12.03279  9.872899       3.814945  9.872899       3.814945  0.000000       0.000000  54.46415 12.03279 ?        ?        ?              ?        
1 1 1 -1  16 17 o 46.81936 12.66389  7.455234       3.631610  7.455234       3.631610  0.000000       0.000000  46.81936 12.66389 ?        ?        ?              ?        
1 1 1 -1  16 18 o 66.78144 10.81227  14.47300       4.318363  14.47300       4.318363  0.000000       0.000000  66.78144 10.81227 ?        ?        ?              ?        
1 1 1 -1  16 19 o 90.14517 9.976705  26.37962       5.378682  26.37962       5.378682  0.000000       0.000000  90.14517 9.976705 ?        ?        ?              ?        
1 1 1 -1  16 20 o 120.1537 9.939432  47.46001       7.142415  47.46001       7.142415  0.000000       0.000000  120.1537 9.939432 ?        ?        ?              ?        
1 1 1 -1  16 21 f 18.03900 8.523835  -2.275859      2.419001  -2.275859      2.419001  0.000000       0.000000  18.03900 8.523835 ?        ?        ?              ?        
1 1 1 -1  17 1  o 78.65535 9.415696  19.01688       4.429217  19.01688       4.429217  0.000000       0.000000  78.65535 9.415696 ?        ?        ?              ?        
1 1 1 -1  17 2  f 188.5488 8.485401  108.7377       9.568467  108.7377       9.568467  0.000000       0.000000  188.5488 8.485401 ?        ?        ?              ?        
1 1 1 -1  17 3  o 42.98992 11.58053  5.961410       3.044205  5.961410       3.044205  0.000000       0.000000  42.98992 11.58053 ?        ?        ?              ?        
1 1 1 -1  17 4  o 184.6269 8.218455  104.1868       9.074685  104.1868       9.074685  0.000000       0.000000  184.6269 8.218455 ?        ?        ?              ?        
1 1 1 -1  17 5  o 42.96342 15.16354  5.447434       4.853677  5.447434       4.853677  0.000000       0.000000  42.96342 15.16354 ?        ?        ?              ?        
1 1 1 -1  17 6  f 45.93305 13.94729  6.833607       4.168147  6.833607       4.168147  0.000000       0.000000  45.93305 13.94729 ?        ?        ?              ?        
1 1 1 -1  17 7  f 73.15001 12.08868  16.84585       5.288587  16.84585       5.288587  0.000000       0.000000  73.15001 12.08868 ?        ?        ?              ?        
1 1 1 -1  17 8  o 68.75490 14.57879  15.74746       5.808794  15.74746       5.808794  0.000000       0.000000  68.75490 14.57879 ?        ?        ?              ?        
1 1 1 -1  17 9  o 128.4912 12.46733  52.46144       9.580606  52.46144       9.580606  0.000000       0.000000  128.4912 12.46733 ?        ?        ?              ?        
1 1 1 -1  17 10 o 31.24644 14.07802  -1.828174      5.547086  -1.828174      5.547086  0.000000       0.000000  31.24644 14.07802 ?        ?        ?              ?        
1 1 1 -1  17 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -1  17 12 o 62.40443 17.70476  13.98921       6.913516  13.98921       6.913516  0.000000       0.000000  62.40443 17.70476 ?        ?        ?              ?        
1 1 1 -1  17 13 o 37.39201 15.82021  1.946258       6.102991  1.946258       6.102991  0.000000       0.000000  37.39201 15.82021 ?        ?        ?              ?        
1 1 1 -1  17 14 o 110.3857 7.984777  37.93858       5.271352  37.93858       5.271352  0.000000       0.000000  110.3857 7.984777 ?        ?        ?              ?        
1 1 1 -1  17 15 o 86.35941 8.594379  23.52107       4.438850  23.52107       4.438850  0.000000       0.000000  86.35941 8.594379 ?        ?        ?              ?        
1 1 1 -1  17 16 o 71.94814 10.29677  16.87404       4.430646  16.87404       4.430646  0.000000       0.000000  71.94814 10.29677 ?        ?        ?              ?        
1 1 1 -1  17 17 o 39.21705 12.15435  5.373607       3.145499  5.373607       3.145499  0.000000       0.000000  39.21705 12.15435 ?        ?        ?              ?        
1 1 1 -1  17 18 o 36.00445 13.89264  4.131048       4.236933  4.131048       4.236933  0.000000       0.000000  36.00445 13.89264 ?        ?        ?              ?        
1 1 1 -1  18 1  o 48.47581 12.49748  7.791843       3.646348  7.791843       3.646348  0.000000       0.000000  48.47581 12.49748 ?        ?        ?              ?        
1 1 1 -1  18 2  o 34.00855 14.37014  1.138135       5.025058  1.138135       5.025058  0.000000       0.000000  34.00855 14.37014 ?        ?        ?              ?        
1 1 1 -1  18 3  o 77.11166 12.53043  19.07363       5.778727  19.07363       5.778727  0.000000       0.000000  77.11166 12.53043 ?        ?        ?              ?        
1 1 1 -1  18 4  o 157.3247 8.302387  76.44245       7.811713  76.44245       7.811713  0.000000       0.000000  157.3247 8.302387 ?        ?        ?              ?        
1 1 1 -1  18 5  o 30.56178 12.60446  1.332497       3.728591  1.332497       3.728591  0.000000       0.000000  30.56178 12.60446 ?        ?        ?              ?        
1 1 1 -1  18 6  o 37.59016 12.59616  4.431627       3.335485  4.431627       3.335485  0.000000       0.000000  37.59016 12.59616 ?        ?        ?              ?        
1 1 1 -1  18 7  o 93.70122 9.010627  27.41702       5.049479  27.41702       5.049479  0.000000       0.000000  93.70122 9.010627 ?        ?        ?              ?        
1 1 1 -1  18 8  o 41.80935 13.61422  5.767943       3.905104  5.767943       3.905104  0.000000       0.000000  41.80935 13.61422 ?        ?        ?              ?        
1 1 1 -1  18 9  o 44.12543 12.42237  6.588433       3.417187  6.588433       3.417187  0.000000       0.000000  44.12543 12.42237 ?        ?        ?              ?        
1 1 1 -1  18 10 o 47.38622 12.06533  7.646568       3.428352  7.646568       3.428352  0.000000       0.000000  47.38622 12.06533 ?        ?        ?              ?        
1 1 1 -1  18 11 o 47.31596 16.83110  7.982323       5.991162  7.982323       5.991162  0.000000       0.000000  47.31596 16.83110 ?        ?        ?              ?        
1 1 1 -1  18 12 o 40.36790 16.14651  4.742474       5.903606  4.742474       5.903606  0.000000       0.000000  40.36790 16.14651 ?        ?        ?              ?        
1 1 1 -1  18 13 o 61.87511 11.26739  13.06100       4.015900  13.06100       4.015900  0.000000       0.000000  61.87511 11.26739 ?        ?        ?              ?        
1 1 1 -1  18 14 o 23.05880 10.11506  -0.9622508E-01 2.675820  -0.9622508E-01 2.675820  0.000000       0.000000  23.05880 10.11506 ?        ?        ?              ?        
1 1 1 -1  18 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 -1  19 1  o 94.44688 13.04008  30.02690       7.365702  30.02690       7.365702  0.000000       0.000000  94.44688 13.04008 ?        ?        ?              ?        
1 1 1 -1  19 2  o 31.32555 12.23255  2.419403       3.315220  2.419403       3.315220  0.000000       0.000000  31.32555 12.23255 ?        ?        ?              ?        
1 1 1 -1  19 3  o 27.57696 11.66431  0.7993701      3.316214  0.7993701      3.316214  0.000000       0.000000  27.57696 11.66431 ?        ?        ?              ?        
1 1 1 -1  19 4  o 19.52396 9.266400  -3.095633      2.919825  -3.095633      2.919825  0.000000       0.000000  19.52396 9.266400 ?        ?        ?              ?        
1 1 1 -1  19 5  o 32.69936 12.16508  3.110360       3.179289  3.110360       3.179289  0.000000       0.000000  32.69936 12.16508 ?        ?        ?              ?        
1 1 1 -1  19 6  f 43.64856 13.48263  6.752046       3.874242  6.752046       3.874242  0.000000       0.000000  43.64856 13.48263 ?        ?        ?              ?        
1 1 1 -1  19 7  o 21.43687 9.937062  -1.966213      3.034330  -1.966213      3.034330  0.000000       0.000000  21.43687 9.937062 ?        ?        ?              ?        
1 1 1 -1  19 8  o 24.93767 10.75217  0.3400914      2.916086  0.3400914      2.916086  0.000000       0.000000  24.93767 10.75217 ?        ?        ?              ?        
1 1 1 -1  19 9  o 98.55613 9.069280  31.50639       5.345677  31.50639       5.345677  0.000000       0.000000  98.55613 9.069280 ?        ?        ?              ?        
1 1 1 -1  19 10 o 95.59100 9.159300  29.84733       5.236312  29.84733       5.236312  0.000000       0.000000  95.59100 9.159300 ?        ?        ?              ?        
1 1 1 -1  19 11 o 74.25309 9.218866  18.13823       4.093911  18.13823       4.093911  0.000000       0.000000  74.25309 9.218866 ?        ?        ?              ?        
1 1 1 -1  20 1  o 44.37355 16.21037  7.814853       5.602005  7.814853       5.602005  0.000000       0.000000  44.37355 16.21037 ?        ?        ?              ?        
1 1 1 0   0  1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   0  2  o 59.86619 5.865000  11.33803       1.978324  11.97183       2.790431  10.69751       2.805171  61.78915 7.905176 57.94323 8.666088 -0.000000      0.000000 
1 1 1 0   0  3  o 356.3702 11.34471  383.0355       24.06712  379.7931       33.97473  386.3013       34.09770  354.8396 16.08475 357.9009 16.00284 -0.000000      0.000000 
1 1 1 0   0  4  f 225.0119 8.271703  153.0417       11.04434  161.6716       15.55070  144.2583       15.68834  231.5451 11.29091 218.4787 12.09130 -0.000000      0.000000 
1 1 1 0   0  5  o 167.8395 9.970446  85.21799       9.927320  85.21799       9.927320  0.000000       0.000000  167.8395 9.970446 167.8395 9.970446 -0.000000      0.000000 
1 1 1 0   0  6  o 373.0441 11.84045  420.1649       26.28909  428.0835       37.05568  412.1405       37.30232  376.6509 16.52248 369.4373 16.96444 -0.000000      0.000000 
1 1 1 0   0  7  o 436.5330 13.50667  576.1213       35.10390  583.9031       49.49459  568.2446       49.79562  439.5639 18.90693 433.5021 19.29373 -0.000000      0.000000 
1 1 1 0   0  8  o 163.6208 7.114715  81.03651       6.891161  75.28207       9.608080  87.13255       9.889145  157.5259 10.29955 169.7156 9.818140 -0.000000      0.000000 
1 1 1 0   0  9  f 168.3909 10.39864  85.93349       10.38078  0.000000       0.000000  85.93349       10.38078  168.3909 10.39864 168.3909 10.39864 -0.000000      0.000000 
1 1 1 0   0  10 o 713.7759 30.01159  1560.029       127.5992  1560.029       127.5992  0.000000       0.000000  713.7759 30.01159 713.7759 30.01159 -0.000000      0.000000 
1 1 1 0   0  11 o 20.07642 10.25035  1.768129       1.552437  1.768129       1.552437  0.000000       0.000000  20.07642 10.25035 20.07642 10.25035 -0.000000      0.000000 
1 1 1 0   0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   0  13 o 11.96141 8.007624  -0.5982897     1.591068  -0.5982897     1.591068  0.000000       0.000000  11.96141 8.007624 11.96141 8.007624 -0.000000      0.000000 
1 1 1 0   0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   0  15 o 44.53583 14.79560  7.620780       3.507736  0.000000       0.000000  7.620780       3.507736  44.53583 14.79560 44.53583 14.79560 -0.000000      0.000000 
1 1 1 0   0  16 o 969.3568 40.28463  2882.110       232.6274  2882.110       232.6274  0.000000       0.000000  969.3568 40.28463 969.3568 40.28463 -0.000000      0.000000 
1 1 1 0   0  17 o 381.1840 12.28797  439.4278       27.85932  449.7061       38.97412  428.6887       39.83814  385.8680 16.96311 376.5001 17.78284 -0.000000      0.000000 
1 1 1 0   0  18 o 145.9409 7.628472  64.98584       6.552596  66.60113       8.989767  63.15491       9.571065  148.0362 10.26735 143.8457 11.28520 -0.000000      0.000000 
1 1 1 0   0  19 o 47.35680 11.69850  8.775407       2.973690  8.621932       3.898888  8.988846       4.597899  47.48959 15.50090 47.22402 17.52546 -0.000000      0.000000 
1 1 1 0   0  20 f 115.2502 7.510369  40.29527       5.033926  36.68311       6.620891  45.24415       7.749733  109.1415 10.35764 121.3589 10.87851 -0.000000      0.000000 
1 1 1 0   0  21 o 165.1126 8.073748  83.77348       7.793217  89.07587       10.50482  77.28303       11.62224  171.3332 10.33802 158.8920 12.40431 -0.000000      0.000000 
1 1 1 0   0  22 o 94.46515 13.07291  28.36558       6.982126  0.000000       0.000000  28.36558       6.982126  94.46515 13.07291 94.46515 13.07291 -0.000000      0.000000 
1 1 1 0   0  23 o 100.4451 10.09515  31.24337       5.923924  31.24337       5.923924  0.000000       0.000000  100.4451 10.09515 100.4451 10.09515 -0.000000      0.000000 
1 1 1 0   0  24 o 356.4269 12.01460  390.2331       25.43864  392.6886       35.09309  387.5141       36.92839  357.8951 16.47482 354.9587 17.49236 -0.000000      0.000000 
1 1 1 0   0  25 o 290.8328 10.31072  257.7625       17.77945  237.0075       24.11845  282.4651       26.31244  277.9832 14.59919 303.6824 14.56391 -0.000000      0.000000 
1 1 1 0   0  26 f 36.88196 16.05770  5.931049       3.672803  5.931049       3.672803  0.000000       0.000000  36.88196 16.05770 36.88196 16.05770 -0.000000      0.000000 
1 1 1 0   0  27 o 106.1102 10.19000  34.96131       6.329652  34.96131       6.329652  0.000000       0.000000  106.1102 10.19000 106.1102 10.19000 -0.000000      0.000000 
1 1 1 0   0  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   0  29 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   0  30 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   0  31 o 222.3537 14.53076  155.5957       19.13390  0.000000       0.000000  155.5957       19.13390  222.3537 14.53076 222.3537 14.53076 -0.000000      0.000000 
1 1 1 0   0  32 o 21.96321 13.94498  0.7426236      3.985142  0.7426236      3.985142  0.000000       0.000000  21.96321 13.94498 21.96321 13.94498 -0.000000      0.000000 
1 1 1 0   0  33 o 23.71239 11.08808  0.2629461      3.514755  1.147682       3.887822  -3.694674      8.222739  22.31937 14.00372 25.10542 17.19529 -0.000000      0.000000 
1 1 1 0   0  34 o 66.38010 13.62568  18.18351       4.182318  18.46128       4.768375  17.25727       8.707416  74.22067 11.58316 58.53953 24.66713 -0.000000      0.000000 
1 1 1 0   0  35 o 39.71916 13.96071  8.280237       3.834181  8.462426       4.266355  7.515175       8.742659  42.84278 17.15492 36.59554 22.02985 -0.000000      0.000000 
1 1 1 0   1  1  o 204.8583 7.414867  125.8416       9.076383  119.7979       12.84414  131.8700       12.82776  199.9314 10.74182 209.7853 10.22420 -9.853928      14.82973 
1 1 1 0   1  2  o 375.8187 11.61421  424.6036       26.10392  421.9123       36.93713  427.2890       36.89595  374.6215 16.48633 377.0159 16.36337 -2.394348      23.22841 
1 1 1 0   1  3  o 251.2119 8.591860  189.2976       12.90691  187.0006       18.31500  191.5638       18.19187  249.6908 12.26473 252.7331 12.03563 -3.042328      17.18372 
1 1 1 0   1  4  o 25.04487 4.787045  2.034722       0.7921849 2.840066       1.011718  0.7585156      1.273589  30.30198 5.793843 19.78776 7.621980 10.51422       9.574090 
1 1 1 0   1  5  o 179.5168 7.139639  96.64424       7.659956  92.74892       10.85391  100.5094       10.81184  175.9019 10.31738 183.1318 9.871646 -7.229935      14.27928 
1 1 1 0   1  6  o 112.0679 4.562993  37.65492       3.046235  38.30876       4.148796  36.89010       4.487122  113.1309 6.131893 111.0048 6.758956 2.126038       9.125985 
1 1 1 0   1  7  o 567.5131 17.01284  979.9567       57.71595  947.2165       81.70323  1012.568       81.54236  557.8762 24.48810 577.1500 23.62372 -19.27380      34.02568 
1 1 1 0   1  8  o 163.8679 4.994966  80.46568       4.893600  82.10732       6.883283  78.78797       6.958520  165.5629 6.951623 162.1728 7.174515 3.390106       9.989932 
1 1 1 0   1  9  o 302.4251 8.443531  269.3636       14.56394  257.0358       17.87821  293.6824       25.11042  292.5789 10.21727 312.2713 13.44546 -19.69238      16.88706 
1 1 1 0   1  10 o 283.0090 8.373550  242.9048       13.34858  234.9037       22.95176  246.9946       16.40923  279.1699 13.74679 286.8481 9.565105 -7.678253      16.74710 
1 1 1 0   1  11 o 182.3422 7.464770  99.65448       8.140480  0.000000       0.000000  99.65448       8.140480  ?        ?        182.3422 7.464770 ?              ?        
1 1 1 0   1  12 o 80.65651 6.199254  19.34608       2.976206  17.85090       3.979541  21.24379       4.483335  77.15374 8.624415 84.15929 8.907438 -7.005547      12.39851 
1 1 1 0   1  13 o 240.9652 7.710721  174.8128       10.35424  175.7123       12.56190  172.9068       18.28677  242.1068 8.675653 239.8237 12.74967 2.283112       15.42144 
1 1 1 0   1  14 o 629.9305 16.92490  1237.568       59.25217  1114.343       102.2952  1299.784       72.68723  603.7109 28.33217 656.1502 18.52288 -52.43927      33.84980 
1 1 1 0   1  15 o 165.7094 6.411391  84.67010       5.944502  89.66470       7.347811  75.20822       10.11339  173.0536 7.099554 158.3652 10.67802 14.68843       12.82278 
1 1 1 0   1  16 o 540.8976 11.49755  881.1926       37.16409  839.4186       52.47656  923.2269       52.63975  527.9496 16.61983 553.8456 15.89201 -25.89606      22.99510 
1 1 1 0   1  17 o 453.5512 13.88911  618.7335       37.67445  0.000000       0.000000  618.7335       37.67445  ?        ?        453.5512 13.88911 ?              ?        
1 1 1 0   1  18 o 248.6830 7.900940  189.6282       11.06436  197.9002       13.69962  174.1109       18.76346  256.8598 8.917973 240.5061 13.04489 16.35362       15.80188 
1 1 1 0   1  19 o 456.9987 10.04252  630.8144       27.43558  608.1095       38.72668  653.6915       38.87328  448.6684 14.43239 465.3289 13.96834 -16.66046      20.08504 
1 1 1 0   1  20 o 152.6293 5.402616  69.96651       4.927122  72.87690       6.935599  67.00109       7.000863  155.8503 7.440978 149.4083 7.834849 6.442047       10.80523 
1 1 1 0   1  21 o 419.9102 11.26169  530.6876       26.91799  516.2279       33.11625  558.8439       46.21144  412.7200 13.41650 427.1003 18.09145 -14.38025      22.52339 
1 1 1 0   1  22 o 132.4206 5.328096  52.78923       4.211927  49.31185       5.972769  56.22913       5.940490  128.0515 7.799102 136.7897 7.261436 -8.738190      10.65619 
1 1 1 0   1  23 o 211.7577 7.233578  136.1229       8.728842  137.0570       10.83847  134.3986       14.72503  213.1903 8.500690 210.3251 11.70627 2.865189       14.46716 
1 1 1 0   1  24 o 149.3919 7.370010  67.55103       6.563254  60.29371       9.031708  75.67194       9.553984  140.8504 10.72174 157.9334 10.11496 -17.08296      14.74002 
1 1 1 0   1  25 o 94.43112 6.676409  27.67485       3.592917  29.32489       4.530924  24.87959       5.897261  98.54296 7.688026 90.31928 10.91751 8.223679       13.35282 
1 1 1 0   1  26 o 148.7667 8.453959  67.37888       6.157225  66.90987       6.939261  69.11501       13.35081  148.7108 7.802332 148.8225 15.00004 -0.1117249     16.90792 
1 1 1 0   1  27 o 28.71491 7.839588  1.562982       1.969621  2.679441       2.669797  0.2296527      2.917599  31.58926 11.23573 25.84056 10.93595 5.748695       15.67918 
1 1 1 0   1  28 o 91.96616 7.415724  25.47394       4.033853  21.17454       5.317961  31.29967       6.190369  82.95438 10.71913 100.9779 10.25047 -18.02356      14.83145 
1 1 1 0   1  29 f 145.2140 8.258343  62.82003       6.995942  78.18396       11.56220  53.94645       8.786970  158.4009 12.20497 132.0270 11.12833 26.37389       16.51669 
1 1 1 0   1  30 o 105.2632 8.721111  36.58619       4.838079  30.44822       8.857001  39.19653       5.775939  97.35327 15.21212 113.1732 8.533607 -15.81995      17.44222 
1 1 1 0   1  31 o 75.19850 13.37380  19.28200       5.864700  17.10862       7.395756  22.96396       9.626171  70.25018 17.63083 80.14683 20.11436 -9.896652      26.74759 
1 1 1 0   1  32 o 86.70111 7.345108  23.60739       3.790616  24.34305       5.674383  23.01454       5.093949  87.73398 10.81445 85.66824 9.942336 2.065735       14.69022 
1 1 1 0   1  33 o 31.72092 14.48439  -2.136941      6.115938  -2.136941      6.115938  0.000000       0.000000  31.72092 14.48439 ?        ?        ?              ?        
1 1 1 0   1  34 o 141.7114 12.74368  78.43936       7.421064  80.36154       8.223514  70.00711       17.22396  158.7479 8.661699 124.6749 23.97042 34.07304       25.48737 
1 1 1 0   1  35 o 41.90306 10.77926  6.264072       3.196331  7.192471       6.445803  5.961345       3.680745  43.42111 17.02895 40.38501 13.22061 3.036098       21.55852 
1 1 1 0   2  0  o 106.9054 5.481791  34.22083       3.498856  36.72139       4.968710  31.76126       4.927804  110.7841 7.499284 103.0267 7.997556 7.757416       10.96358 
1 1 1 0   2  1  o 263.8562 7.398040  205.7814       11.05542  199.9871       13.51365  217.5073       19.22391  258.4063 8.744267 269.3061 11.93574 -10.89981      14.79608 
1 1 1 0   2  2  o 174.5971 6.831356  91.42095       7.124622  86.45991       10.09562  96.34311       10.05597  169.8640 9.937683 179.3302 9.376146 -9.466202      13.66271 
1 1 1 0   2  3  o 240.2763 8.292618  173.1602       11.91608  171.6485       16.86322  174.6678       16.84057  239.2253 11.78656 241.3273 11.66821 -2.102020      16.58524 
1 1 1 0   2  4  f 301.8777 9.822916  274.0380       17.69408  296.2960       25.08823  252.0091       24.95870  314.1393 13.35369 289.6161 14.40964 24.52316       19.64583 
1 1 1 0   2  5  o 195.5252 6.508236  114.5506       7.610046  116.2138       10.81993  112.9224       10.70544  196.9303 9.186831 194.1200 9.221209 2.810287       13.01647 
1 1 1 0   2  6  o 332.2968 11.10007  331.4302       22.00832  347.6785       32.49720  317.6642       29.91218  339.7520 15.99329 324.8416 15.39679 14.91037       22.20014 
1 1 1 0   2  7  o 756.3757 22.47969  1768.131       101.6698  1808.794       143.9187  1727.622       143.6474  765.3239 31.44312 747.4276 32.13529 17.89630       44.95938 
1 1 1 0   2  8  o 195.3100 8.617934  112.3965       9.742826  123.7144       16.25529  106.0512       12.17127  202.7140 13.40802 187.9060 10.83051 14.80803       17.23587 
1 1 1 0   2  9  o 191.7082 7.582069  110.9766       8.640485  97.97215       12.31032  123.6043       12.13065  180.5235 11.40222 202.8929 9.997026 -22.36937      15.16414 
1 1 1 0   2  10 o 226.7836 10.55561  160.9875       13.34253  173.1522       16.53026  138.2459       22.60157  239.9613 11.51840 213.6059 17.69209 26.35544       21.11122 
1 1 1 0   2  11 o 172.7753 7.324895  89.45683       7.568839  89.45683       7.568839  0.000000       0.000000  172.7753 7.324895 ?        ?        ?              ?        
1 1 1 0   2  12 f 311.0461 10.34503  291.9670       19.21322  275.4841       27.34197  308.0453       27.00436  302.2794 15.12429 319.8128 14.11860 -17.53339      20.69007 
1 1 1 0   2  13 o 334.3191 10.87312  336.8147       21.72929  328.2181       30.93414  345.1880       30.52957  330.0594 15.67110 338.5787 15.07699 -8.519287      21.74624 
1 1 1 0   2  14 o 420.5788 18.44868  533.6537       46.40439  533.6537       46.40439  0.000000       0.000000  420.5788 18.44868 ?        ?        ?              ?        
1 1 1 0   2  15 f 504.1401 21.70792  768.8988       65.45093  768.8988       65.45093  0.000000       0.000000  504.1401 21.70792 ?        ?        ?              ?        
1 1 1 0   2  16 o 146.2306 7.131349  64.56165       6.193008  57.73889       8.951803  70.82462       8.576705  138.7408 10.78848 153.7203 9.329166 -14.97957      14.26270 
1 1 1 0   2  17 o 484.1649 12.79135  710.3447       34.94576  714.4054       42.91882  702.3571       60.19492  487.0761 14.73346 481.2537 20.91411 5.822388       25.58271 
1 1 1 0   2  18 o 864.3240 22.38848  2326.480       108.9518  2327.553       133.5689  2324.347       188.3419  870.5143 25.65565 858.1337 36.69828 12.38062       44.77697 
1 1 1 0   2  19 o 61.75749 9.119924  11.94433       2.849050  11.22540       5.895897  12.16335       3.254214  59.85756 16.11299 63.65742 8.547729 -3.799858      18.23985 
1 1 1 0   2  20 o 35.57382 9.424754  1.479136       2.925572  5.794690       4.529045  -1.610955      3.832428  44.64553 14.66759 26.50211 11.83916 18.14342       18.84951 
1 1 1 0   2  21 o 75.70860 9.440510  17.25985       4.274516  0.000000       0.000000  17.25985       4.274516  ?        ?        75.70860 9.440510 ?              ?        
1 1 1 0   2  22 o 190.2505 7.278985  110.7022       8.054279  103.1581       12.74038  115.7244       10.39507  184.5328 11.54416 195.9681 8.869429 -11.43526      14.55797 
1 1 1 0   2  23 o 162.2819 8.789267  82.60566       6.901363  84.40854       7.799735  76.10388       14.81194  167.3922 7.791092 157.1716 15.75766 10.22061       17.57853 
1 1 1 0   2  24 o 162.9664 8.788456  83.05996       6.929338  84.45086       7.822191  77.98931       14.93522  167.3020 7.817733 158.6308 15.74265 8.671249       17.57691 
1 1 1 0   2  25 o 155.6096 5.783727  72.72015       5.358457  67.97155       7.174753  78.70972       8.057909  149.9443 8.000751 161.2750 8.354278 -11.33076      11.56745 
1 1 1 0   2  26 o 35.85625 8.133425  3.375268       1.967382  2.048528       2.454849  5.757456       3.289425  28.99832 10.70910 42.71418 12.24441 -13.71587      16.26685 
1 1 1 0   2  27 o 105.7675 7.077746  35.89188       4.222989  23.55882       6.174828  46.72927       5.788310  87.38293 11.81549 124.1520 7.795642 -36.76904      14.15549 
1 1 1 0   2  28 o 40.79829 8.821815  5.578430       2.446697  7.056007       2.852802  1.468477       4.757897  47.04762 10.41408 34.54895 14.24236 12.49867       17.64363 
1 1 1 0   2  29 o 25.21743 11.34081  -1.517631      3.580456  0.000000       0.000000  -1.517631      3.580456  ?        ?        25.21743 11.34081 ?              ?        
1 1 1 0   2  30 o 151.2668 6.094366  69.79494       5.497255  66.32639       7.435863  73.97562       8.163580  147.2120 8.445823 155.3217 8.788244 -8.109772      12.18873 
1 1 1 0   2  31 o 245.8500 9.480491  193.8626       13.92499  202.9215       19.66189  184.7464       19.72409  252.0585 13.04301 239.6415 13.76222 12.41695       18.96098 
1 1 1 0   2  32 o 48.23736 9.931697  7.250366       2.926761  5.708861       3.582521  10.34380       5.075011  41.71806 12.97812 54.75665 15.03738 -13.03859      19.86339 
1 1 1 0   2  33 o 112.3583 9.233956  41.85003       5.917008  43.05907       9.977551  41.19417       7.348688  111.8147 14.92034 112.9018 10.88335 -1.087128      18.46791 
1 1 1 0   2  34 o 47.92239 13.09467  8.229704       3.859729  0.000000       0.000000  8.229704       3.859729  ?        ?        47.92239 13.09467 ?              ?        
1 1 1 0   2  35 o 100.4166 13.32541  42.43152       5.436717  42.59137       5.912295  41.55615       13.83575  114.4237 8.639606 86.40957 25.21158 28.01411       26.65083 
1 1 1 0   3  1  o 219.9843 6.623592  143.6794       8.245208  140.9997       10.09085  149.0624       14.30220  216.9951 7.775556 222.9736 10.72514 -5.978500      13.24718 
1 1 1 0   3  2  o 260.4229 8.514233  203.0436       13.24482  190.7112       18.26859  216.7087       19.23041  252.1000 12.11674 268.7458 11.96466 -16.64587      17.02847 
1 1 1 0   3  3  o 459.6324 13.86328  637.7786       38.10855  638.9102       53.93330  636.6503       53.85406  460.0403 19.60265 459.2246 19.60862 0.8156738      27.72655 
1 1 1 0   3  4  o 386.6983 11.95802  450.6151       27.65493  448.6049       39.13853  452.6195       39.08147  385.8282 16.96150 387.5685 16.86072 -1.740265      23.91603 
1 1 1 0   3  5  o 818.0558 34.29392  2071.709       167.7824  0.000000       0.000000  2071.709       167.7824  ?        ?        818.0558 34.29392 ?              ?        
1 1 1 0   3  6  o 399.9673 17.47245  483.3538       41.79503  0.000000       0.000000  483.3538       41.79503  ?        ?        399.9673 17.47245 ?              ?        
1 1 1 0   3  7  o 205.5661 10.40202  126.8806       12.78838  126.8806       12.78838  0.000000       0.000000  205.5661 10.40202 ?        ?        ?              ?        
1 1 1 0   3  8  o 118.5677 8.964607  42.17710       6.356879  42.17710       6.356879  0.000000       0.000000  118.5677 8.964607 ?        ?        ?              ?        
1 1 1 0   3  9  o 412.9645 12.79932  517.0128       31.60577  530.3537       44.86158  503.8654       44.53484  418.3061 17.93222 407.6229 18.26817 10.68314       25.59864 
1 1 1 0   3  10 o 92.53682 5.400804  25.67245       2.940787  25.69442       3.831684  25.64095       4.587392  92.60490 6.918459 92.46873 8.295158 0.1361771      10.80161 
1 1 1 0   3  11 o 267.5419 8.219130  213.8919       12.90672  208.8620       16.63071  221.5093       20.46614  263.7304 10.54397 271.3533 12.61115 -7.622955      16.43826 
1 1 1 0   3  12 o 133.9518 5.582489  51.68867       4.333173  46.01224       5.384191  62.12451       7.300408  123.9373 7.263935 143.9662 8.478913 -20.02890      11.16498 
1 1 1 0   3  13 o 562.1363 23.78191  960.0817       79.95299  0.000000       0.000000  960.0817       79.95299  ?        ?        562.1363 23.78191 ?              ?        
1 1 1 0   3  14 o 437.2422 13.55608  577.4894       35.40959  549.8396       50.29390  604.6668       49.86233  426.7417 19.70625 447.7428 18.62077 -21.00110      27.11216 
1 1 1 0   3  15 o 236.4586 8.739649  167.5197       12.35934  167.5197       12.35934  0.000000       0.000000  236.4586 8.739649 ?        ?        ?              ?        
1 1 1 0   3  16 o 374.2081 9.734155  418.1947       21.15692  409.4529       26.75985  432.7698       34.55292  369.2558 12.11741 379.1604 15.23756 -9.904541      19.46831 
1 1 1 0   3  17 o 178.5784 6.373030  92.82504       6.593090  85.13209       8.212894  106.7686       11.05695  168.5266 8.148573 188.6303 9.801164 -20.10371      12.74606 
1 1 1 0   3  18 o 210.4832 7.682814  133.2646       9.395973  132.8940       15.19460  133.4941       11.95595  210.1115 12.09186 210.8548 9.481001 -0.7433014     15.36563 
1 1 1 0   3  19 o 107.3912 10.25012  34.69161       6.583304  0.000000       0.000000  34.69161       6.583304  ?        ?        107.3912 10.25012 ?              ?        
1 1 1 0   3  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   3  21 o 271.6500 12.42531  230.8596       19.08267  241.2753       23.76867  211.9710       32.00817  281.6754 14.10943 261.6246 20.45671 20.05081       24.85062 
1 1 1 0   3  22 o 335.4514 10.12417  339.2566       19.85128  364.9895       32.09763  323.3168       25.26212  344.9718 15.55762 325.9311 12.95978 19.04074       20.24834 
1 1 1 0   3  23 o 200.0058 7.908441  121.7591       9.124416  120.8225       14.98978  122.3104       11.50050  198.9631 12.59727 201.0486 9.564654 -2.085495      15.81688 
1 1 1 0   3  24 o 207.4770 7.266500  131.4360       8.584110  132.8760       10.66262  128.7837       14.47121  209.6257 8.504972 205.3283 11.78446 4.297455       14.53300 
1 1 1 0   3  25 o 126.4096 6.483139  48.60119       4.689414  48.84291       5.849133  48.16626       7.845910  127.1290 7.693087 125.6903 10.43747 1.438660       12.96628 
1 1 1 0   3  26 o 121.0942 5.751061  44.23199       4.128925  42.86879       5.454470  46.06145       6.318772  119.0116 7.663323 123.1769 8.577430 -4.165314      11.50212 
1 1 1 0   3  27 o 115.6268 8.295343  40.78487       5.699885  45.93875       8.674431  36.86873       7.561417  121.9272 11.89582 109.3265 11.56462 12.60065       16.59069 
1 1 1 0   3  28 o 44.40778 10.62649  5.398551       3.114835  7.787617       5.807179  4.433602       3.690655  49.96804 16.61810 38.84752 13.24869 11.12052       21.25298 
1 1 1 0   3  29 f 34.54177 8.344130  2.675720       2.083320  1.050220       2.565632  5.822129       3.569510  26.30645 10.60103 42.77710 12.88860 -16.47065      16.68826 
1 1 1 0   3  30 o 208.0470 12.14354  136.0049       15.10961  0.000000       0.000000  136.0049       15.10961  ?        ?        208.0470 12.14354 ?              ?        
1 1 1 0   3  31 o 102.3505 7.547757  32.66969       4.608179  30.30544       6.256652  35.47285       6.812694  98.33986 10.63815 106.3611 10.71001 -8.021202      15.09551 
1 1 1 0   3  32 o 184.3909 8.204222  109.2212       9.039254  112.6049       12.67703  105.7215       12.89256  187.6259 11.29740 181.1559 11.89982 6.470032       16.40844 
1 1 1 0   3  33 o 206.6388 9.226979  135.6644       11.40296  135.6644       11.40296  0.000000       0.000000  206.6388 9.226979 ?        ?        ?              ?        
1 1 1 0   3  34 o 85.92611 17.36713  28.94814       8.617852  28.94814       8.617852  0.000000       0.000000  85.92611 17.36713 ?        ?        ?              ?        
1 1 1 0   4  0  o 398.0427 12.16549  476.1356       28.93326  453.4662       40.98757  498.6514       40.84840  388.5493 17.63842 407.5360 16.75956 -18.98679      24.33099 
1 1 1 0   4  1  o 333.0016 8.843686  326.1915       16.75793  311.6529       20.52143  355.2920       29.03341  322.3026 10.64627 343.7005 14.12445 -21.39783      17.68737 
1 1 1 0   4  2  o 677.7198 20.03255  1407.941       81.07590  1320.139       114.5460  1496.089       114.7717  656.0308 29.19506 699.4089 27.43830 -43.37817      40.06509 
1 1 1 0   4  3  o 212.6596 10.84473  135.7469       13.79273  0.000000       0.000000  135.7469       13.79273  ?        ?        212.6596 10.84473 ?              ?        
1 1 1 0   4  4  o 293.2338 13.62048  258.7746       23.88651  258.7746       23.88651  0.000000       0.000000  293.2338 13.62048 ?        ?        ?              ?        
1 1 1 0   4  5  o 177.7787 10.01483  94.86185       10.64804  94.86185       10.64804  0.000000       0.000000  177.7787 10.01483 ?        ?        ?              ?        
1 1 1 0   4  6  o 506.4372 15.31198  781.3608       46.37210  769.4941       65.64481  793.1806       65.51549  502.5176 21.84252 510.3567 21.46465 -7.839050      30.62396 
1 1 1 0   4  7  o 448.3228 13.76543  611.0859       36.85484  648.5742       52.12280  573.6040       52.11842  462.3030 18.85188 434.3427 20.06377 27.96033       27.53086 
1 1 1 0   4  8  o 106.4951 6.204612  34.01921       3.951315  34.32542       5.639202  33.72386       5.538174  106.9642 8.815210 106.0260 8.733893 0.9382477      12.40922 
1 1 1 0   4  9  f 308.4394 10.12988  286.8279       18.68481  291.6621       26.57050  282.0985       26.28052  311.0175 14.28462 305.8613 14.36690 5.156189       20.25977 
1 1 1 0   4  10 f 422.0027 13.06953  539.3962       32.98332  536.6101       46.83022  542.1389       46.46286  420.8861 18.60439 423.1194 18.36102 -2.233276      26.13906 
1 1 1 0   4  11 o 445.6443 12.50499  600.0172       33.32626  609.8497       47.25076  590.2843       47.01106  449.3031 17.58422 441.9856 17.78466 7.317505       25.00998 
1 1 1 0   4  12 o 491.5244 13.46126  725.3423       38.87556  705.8994       50.17610  754.5417       61.48978  483.7689 17.34254 499.2798 20.59267 -15.51093      26.92251 
1 1 1 0   4  13 o 260.6069 9.087395  203.8605       14.16078  208.1433       20.26677  199.7751       19.79433  263.2786 12.87131 257.9352 12.83169 5.343445       18.17479 
1 1 1 0   4  14 o 375.3628 11.90804  424.4608       26.72270  416.3222       38.05307  432.3795       37.53545  371.7682 17.11477 378.9574 16.56170 -7.189209      23.81607 
1 1 1 0   4  15 o 234.6778 7.386723  161.9855       9.981483  153.9846       12.39077  176.7743       16.84589  226.6652 9.140446 242.6905 11.60633 -16.02531      14.77345 
1 1 1 0   4  16 o 606.4304 25.87828  1124.281       93.85614  1124.281       93.85614  0.000000       0.000000  606.4304 25.87828 ?        ?        ?              ?        
1 1 1 0   4  17 o 155.1721 6.714517  71.69154       6.175972  76.48622       9.500125  68.18199       8.127840  159.6006 9.952871 150.7436 9.015502 8.857025       13.42903 
1 1 1 0   4  18 o 306.0338 14.87554  283.2715       27.22628  283.2715       27.22628  0.000000       0.000000  306.0338 14.87554 ?        ?        ?              ?        
1 1 1 0   4  19 o 84.08144 10.44652  19.10389       3.577988  18.11254       3.827777  25.96449       10.06964  77.66090 8.241342 90.50197 19.19893 -12.84106      20.89303 
1 1 1 0   4  20 o 235.7992 7.429207  162.1575       10.06131  149.2311       12.38619  187.2312       17.25074  222.6547 9.301642 248.9438 11.58671 -26.28905      14.85841 
1 1 1 0   4  21 o 357.3749 9.863810  378.3079       20.13585  354.8064       24.69731  424.9022       34.77509  342.0933 12.07143 372.6565 15.60319 -30.56317      19.72762 
1 1 1 0   4  22 o 376.3146 10.60437  434.7745       22.57672  435.0684       27.79051  434.2042       38.71741  378.0933 12.28998 374.5360 17.28489 3.557312       21.20875 
1 1 1 0   4  23 o 213.3803 8.292208  138.6928       10.41146  139.4499       16.25433  138.1660       13.55784  213.5099 12.72930 213.2506 10.63051 0.2593384      16.58442 
1 1 1 0   4  24 o 103.3694 8.073073  33.80091       4.747677  28.23694       7.622283  37.32787       6.068662  95.77835 13.30673 110.9605 9.144888 -15.18211      16.14615 
1 1 1 0   4  25 o 179.9836 6.861484  97.23402       7.056009  94.07372       8.707942  103.2761       12.04054  176.2223 8.262443 183.7449 10.95682 -7.522598      13.72297 
1 1 1 0   4  26 o 49.05835 8.820136  8.125321       2.558465  9.294518       3.129205  5.767705       4.443518  54.35361 9.994594 43.76310 14.53572 10.59051       17.64027 
1 1 1 0   4  27 o 66.80101 9.949032  12.89165       3.897657  21.96576       6.537238  7.886827       4.854968  83.96014 13.01892 49.64187 15.04795 34.31827       19.89806 
1 1 1 0   4  28 o 99.38966 8.662560  29.56209       5.047416  38.33527       8.114764  24.02599       6.446137  110.9537 12.22892 87.82568 12.27246 23.12798       17.32512 
1 1 1 0   4  29 f 82.49007 7.748367  21.75103       3.657329  23.93785       4.707119  18.41982       5.809641  88.38815 8.904609 76.59199 12.68293 11.79617       15.49673 
1 1 1 0   4  30 o 31.91820 8.891802  2.060642       2.316741  2.025133       2.743093  2.148990       4.326790  29.51797 11.23039 34.31842 13.78894 -4.800449      17.78360 
1 1 1 0   4  31 o 29.28816 11.65518  1.643069       3.060809  1.643069       3.060809  0.000000       0.000000  29.28816 11.65518 ?        ?        ?              ?        
1 1 1 0   4  32 f 38.02055 8.491966  4.923514       2.364242  6.707437       2.840972  0.9051604      4.263861  45.00734 10.70966 31.03375 13.18170 13.97360       16.98393 
1 1 1 0   4  33 o 131.9152 7.654004  56.60648       6.018850  51.92590       8.136735  62.26233       8.944345  125.9565 10.80148 137.8739 10.84726 -11.91738      15.30801 
1 1 1 0   4  34 o 37.59923 11.72523  4.941850       2.922209  4.941850       2.922209  0.000000       0.000000  37.59923 11.72523 ?        ?        ?              ?        
1 1 1 0   5  1  o 421.1900 18.23339  537.2333       45.92951  537.2333       45.92951  0.000000       0.000000  421.1900 18.23339 ?        ?        ?              ?        
1 1 1 0   5  2  o 78.99952 5.619323  18.68531       2.654940  18.68531       2.654940  0.000000       0.000000  78.99952 5.619323 ?        ?        ?              ?        
1 1 1 0   5  3  o 298.0687 8.229960  263.8861       13.89546  257.3026       17.00252  277.1274       24.11272  292.7827 9.710053 303.3546 13.29074 -10.57193      16.45992 
1 1 1 0   5  4  o 399.8180 12.36656  484.0345       29.57028  483.9003       41.87831  484.1679       41.75933  399.7549 17.51657 399.8811 17.46129 -0.1262207     24.73311 
1 1 1 0   5  5  o 409.9332 12.65521  509.2664       31.02604  509.5537       43.95370  508.9810       43.80160  410.0405 17.92348 409.8260 17.87081 0.2144775      25.31041 
1 1 1 0   5  6  o 244.0567 8.291386  178.7515       12.08880  169.5746       16.64936  188.9842       17.58094  237.4464 11.72427 250.6671 11.72731 -13.22067      16.58277 
1 1 1 0   5  7  o 238.4026 8.445271  170.9745       12.03990  169.7057       17.11424  172.2177       16.94107  237.5146 12.04817 239.2907 11.83774 -1.776123      16.89054 
1 1 1 0   5  8  o 305.2462 10.02079  280.7705       18.29177  286.3561       26.02047  275.3136       25.71909  308.2566 14.11420 302.2357 14.22864 6.020935       20.04158 
1 1 1 0   5  9  o 208.1488 7.557426  129.6097       9.374330  135.4679       13.97154  124.8131       12.64248  212.3860 10.99948 203.9116 10.36678 8.474426       15.11485 
1 1 1 0   5  10 o 386.2111 12.13817  447.9211       27.95245  404.3457       38.13196  498.5336       41.09568  365.9574 17.42257 406.4648 16.90546 -40.50739      24.27634 
1 1 1 0   5  11 o 774.3802 23.37286  1846.852       108.0757  1822.981       148.3447  1873.856       157.7749  769.6209 32.22916 779.1395 33.85918 -9.518616      46.74573 
1 1 1 0   5  12 o 261.5991 8.841622  206.8633       13.72671  220.9236       18.72174  190.5179       20.18582  271.3546 11.53620 251.8436 13.40199 19.51105       17.68324 
1 1 1 0   5  13 o 280.2067 9.588568  236.1500       16.04879  225.4817       22.87895  246.4845       22.51819  273.9300 13.96530 286.4834 13.14279 -12.55341      19.17714 
1 1 1 0   5  14 o 507.3914 18.64975  781.3466       53.56097  793.9360       92.24088  774.9426       65.78815  508.9554 30.30382 505.8275 21.74698 3.127960       37.29950 
1 1 1 0   5  15 o 475.3323 14.53640  684.8557       41.31636  703.0500       58.73262  667.0315       58.13234  481.6338 20.38995 469.0308 20.72384 12.60303       29.07279 
1 1 1 0   5  16 o 639.7413 45.71251  1429.223       108.8154  1433.750       116.1703  1396.823       310.7560  681.3143 28.51027 598.1684 86.86597 83.14587       91.42501 
1 1 1 0   5  17 o 230.9419 8.825603  160.1028       12.18971  160.1028       12.18971  0.000000       0.000000  230.9419 8.825603 ?        ?        ?              ?        
1 1 1 0   5  18 o 202.4269 8.359706  124.2126       10.06184  115.5096       14.70167  131.8811       13.80024  195.6119 12.56681 209.2418 11.02788 -13.62990      16.71941 
1 1 1 0   5  19 o 130.0981 6.366316  51.74760       4.733996  53.97261       5.956506  47.93222       7.799991  134.0787 7.428232 126.1174 10.34124 7.961296       12.73263 
1 1 1 0   5  20 o 245.1704 9.261608  183.2028       13.52043  171.8151       19.64677  193.4477       18.63490  237.6957 13.82049 252.6452 12.33302 -14.94957      18.52322 
1 1 1 0   5  21 o 156.9617 6.505655  74.01540       5.864593  73.15150       7.316032  75.56852       9.809478  155.8822 7.847526 158.0413 10.37837 -2.159058      13.01131 
1 1 1 0   5  22 o 178.1147 6.309922  95.68964       6.610154  94.88734       8.586474  96.85689       10.35677  177.3647 8.094711 178.8646 9.681741 -1.499893      12.61984 
1 1 1 0   5  23 o 243.5717 9.509759  183.6327       13.75293  165.0326       19.91276  200.5975       19.01729  231.2082 14.40065 255.9353 12.42431 -24.72710      19.01952 
1 1 1 0   5  24 o 151.3932 6.649737  67.66138       5.704420  63.77577       6.938706  75.76374       10.01970  145.2073 7.989943 157.5790 10.63188 -12.37169      13.29947 
1 1 1 0   5  25 o 48.29628 9.055338  7.466134       2.497760  7.630363       2.954606  7.054796       4.675983  49.08574 10.38856 47.50682 14.83491 1.578922       18.11068 
1 1 1 0   5  26 o 76.60849 11.96026  18.13729       5.479789  0.000000       0.000000  18.13729       5.479789  ?        ?        76.60849 11.96026 ?              ?        
1 1 1 0   5  27 o 132.7902 10.68722  54.31000       8.487444  0.000000       0.000000  54.31000       8.487444  ?        ?        132.7902 10.68722 ?              ?        
1 1 1 0   5  28 o 156.3629 7.900235  74.44056       7.387884  74.44056       7.387884  0.000000       0.000000  156.3629 7.900235 ?        ?        ?              ?        
1 1 1 0   5  29 o 107.2286 13.68081  36.53785       8.773417  36.53785       8.773417  0.000000       0.000000  107.2286 13.68081 ?        ?        ?              ?        
1 1 1 0   5  30 o 52.41999 8.790476  8.426104       2.656334  6.452419       3.306841  12.01625       4.459960  44.39482 12.11633 60.44516 12.73909 -16.05034      17.58095 
1 1 1 0   5  31 o 63.42632 8.688454  13.43455       2.983032  13.90106       3.608447  12.42756       5.301547  66.79151 9.033431 60.06113 14.84433 6.730381       17.37691 
1 1 1 0   5  32 o 128.4151 9.254850  55.70771       6.840292  51.94503       10.98138  58.09324       8.743801  122.7755 14.95543 134.0548 10.90616 -11.27927      18.50970 
1 1 1 0   5  33 o 92.73749 6.951143  27.49926       3.660016  26.44804       4.492015  29.57548       6.312915  91.27007 8.229369 94.20490 11.20496 -2.934837      13.90229 
1 1 1 0   5  34 o 46.26120 8.793808  8.524150       2.562011  10.03923       3.060931  4.979269       4.682060  54.42623 9.762383 38.09617 14.62943 16.33006       17.58762 
1 1 1 0   6  0  o 112.7645 8.468191  38.08195       5.710961  38.08195       5.710961  0.000000       0.000000  112.7645 8.468191 ?        ?        ?              ?        
1 1 1 0   6  1  o 296.0025 8.387982  265.0114       13.98719  267.9642       17.17030  259.1864       24.11580  298.7680 9.609427 293.2370 13.75107 5.531006       16.77596 
1 1 1 0   6  2  o 340.5164 9.530630  355.4712       18.14279  367.4389       22.25006  331.7269       31.34052  349.7053 10.63856 331.3274 15.81622 18.37796       19.06126 
1 1 1 0   6  3  o 183.9583 7.243413  101.8404       7.918699  116.5759       11.31913  87.71558       11.08209  197.0660 9.604071 170.8505 10.84574 26.21544       14.48683 
1 1 1 0   6  4  o 123.3887 5.821619  45.50678       4.236386  46.52643       6.594255  44.79020       5.528081  124.5349 8.853769 122.2425 7.561465 2.292450       11.64324 
1 1 1 0   6  5  o 123.8899 5.869028  45.64211       4.287157  48.22773       6.724416  43.87138       5.564786  126.7977 8.867414 120.9822 7.690962 5.815460       11.73806 
1 1 1 0   6  6  o 302.4953 9.794404  275.4288       17.71260  283.0860       25.47193  268.2593       24.64721  306.5568 13.89328 298.4339 13.80935 8.122864       19.58881 
1 1 1 0   6  7  o 394.6895 12.27077  470.7993       28.95564  486.2088       41.07274  455.5735       40.82729  401.1661 17.11918 388.2129 17.58468 12.95328       24.54154 
1 1 1 0   6  8  o 312.5218 10.11745  294.1306       18.89633  290.0112       27.13592  298.0088       26.32924  310.3511 14.61992 314.6924 13.98961 -4.341309      20.23490 
1 1 1 0   6  9  f 360.5610 11.41633  391.6573       24.61214  403.4999       34.99425  380.0651       34.62238  365.9803 15.98795 355.1417 16.30080 10.83856       22.83266 
1 1 1 0   6  10 o 357.1549 10.56922  384.5270       22.49499  395.6886       30.81444  371.7920       32.91478  362.8165 14.20106 351.4933 15.65769 11.32324       21.13843 
1 1 1 0   6  11 o 296.4867 18.16739  257.9294       23.35539  280.9321       60.18514  253.8513       25.34128  302.3784 33.28068 290.5950 14.58123 11.78342       36.33477 
1 1 1 0   6  12 o 191.4743 11.87482  108.8917       11.01345  113.0490       24.40869  107.8289       12.34114  193.3411 21.10931 189.6074 10.88313 3.733673       23.74964 
1 1 1 0   6  13 o 585.4575 27.94643  1047.553       97.85163  1047.553       97.85163  0.000000       0.000000  585.4575 27.94643 ?        ?        ?              ?        
1 1 1 0   6  14 o 126.9506 10.25231  48.36447       7.784003  48.36447       7.784003  0.000000       0.000000  126.9506 10.25231 ?        ?        ?              ?        
1 1 1 0   6  15 o 535.8660 16.40026  879.5756       52.41013  949.2963       73.84589  808.8134       74.39539  557.8273 22.13504 513.9047 24.20567 43.92267       32.80053 
1 1 1 0   6  16 o 209.9475 9.738117  131.4086       11.58363  138.1932       20.09056  128.0301       14.17744  213.6573 15.72273 206.2377 11.49432 7.419571       19.47623 
1 1 1 0   6  17 o 212.2803 8.522840  137.1402       10.70196  115.5036       15.27998  157.9739       14.99378  195.5370 13.06615 229.0237 10.94673 -33.48672      17.04568 
1 1 1 0   6  18 o 201.8333 12.15034  123.1028       14.66654  123.1028       14.66654  0.000000       0.000000  201.8333 12.15034 ?        ?        ?              ?        
1 1 1 0   6  19 o 95.54454 9.021910  30.02857       4.642036  20.45830       7.216983  36.78200       6.062555  80.58408 15.53799 110.5050 9.173339 -29.92092      18.04382 
1 1 1 0   6  20 o 35.36180 9.748702  2.184446       2.645139  3.418087       5.293511  1.773902       3.053722  40.40155 15.54554 30.32205 11.76797 10.07950       19.49740 
1 1 1 0   6  21 o 168.4193 7.964437  86.13306       7.976862  86.79460       11.94909  85.60125       10.71372  168.8630 11.83189 167.9755 10.66469 0.8875580      15.92887 
1 1 1 0   6  22 o 219.6242 8.062698  146.3682       10.43097  151.0441       16.32559  143.1424       13.55970  222.2359 12.28311 217.0126 10.44766 5.223312       16.12540 
1 1 1 0   6  23 o 41.73575 9.944701  3.706383       2.875625  8.771955       5.264648  1.552442       3.432985  52.59013 15.60927 30.88136 12.32636 21.70877       19.88940 
1 1 1 0   6  24 o 216.5532 8.876975  145.1875       11.38126  121.1116       15.96641  170.0583       16.22783  197.7105 13.50303 235.3960 11.52697 -37.68549      17.75395 
1 1 1 0   6  25 o 137.1778 7.978600  57.60895       6.328703  39.79549       8.551463  79.18031       9.410332  113.3514 12.61442 161.0043 9.772847 -47.65294      15.95720 
1 1 1 0   6  26 o 58.43124 8.858045  10.41190       3.095489  10.41190       3.095489  0.000000       0.000000  58.43124 8.858045 ?        ?        ?              ?        
1 1 1 0   6  27 o 46.65428 11.39855  6.446167       3.781990  7.082534       6.147390  6.058621       4.797310  48.64179 17.07421 44.66677 15.10560 3.975021       22.79710 
1 1 1 0   6  28 f 81.53259 11.09043  22.31001       5.220608  16.13687       7.544092  27.98282       7.231907  68.73859 18.10110 94.32658 12.81954 -25.58799      22.18086 
1 1 1 0   6  29 o 54.88728 9.408957  12.18458       3.250343  1.304246       6.848377  15.34809       3.692760  39.12960 16.66500 70.64496 8.740245 -31.51535      18.81791 
1 1 1 0   6  30 o 116.2720 9.501363  43.95861       6.301611  43.11925       10.51270  44.42934       7.872798  113.9818 15.42171 118.5623 11.10290 -4.580498      19.00273 
1 1 1 0   6  31 o 39.37906 10.83158  2.831848       3.688905  7.892077       6.158158  -0.1463893E-03 4.606934  48.23904 17.07424 30.51907 13.33279 17.71997       21.66317 
1 1 1 0   6  32 f 128.3918 6.960256  53.19764       5.065741  53.45998       6.273322  52.70601       8.588035  130.3789 8.045331 126.4046 11.36016 3.974289       13.92051 
1 1 1 0   6  33 o 43.21645 8.234644  6.357317       2.138998  5.368512       2.724937  7.944736       3.452604  39.25031 11.10811 47.18258 12.15925 -7.932270      16.46929 
1 1 1 0   7  1  o 786.3979 20.45597  1927.706       90.03220  1970.234       110.3353  1842.967       155.7461  803.9061 22.94896 768.8898 33.86935 35.01630       40.91195 
1 1 1 0   7  2  o 722.3887 18.36582  1591.576       74.90643  1577.397       91.77862  1619.865       129.6363  720.4069 21.30185 724.3705 29.92399 -3.963623      36.73165 
1 1 1 0   7  3  o 387.7835 10.35796  451.9308       22.67852  449.6414       27.78929  456.4960       39.24115  386.7916 12.01307 388.7753 16.87706 -1.983704      20.71591 
1 1 1 0   7  4  o 160.0241 5.749998  79.33109       5.252464  87.19290       6.716974  66.95788       8.426628  170.6339 6.582063 149.4144 9.430077 21.21954       11.50000 
1 1 1 0   7  5  o 226.1250 6.825432  150.7425       8.646254  146.1172       10.44973  160.7828       15.39595  220.8295 7.912282 231.4205 11.12393 -10.59106      13.65086 
1 1 1 0   7  6  o 247.5958 7.088006  176.4442       10.01421  160.8804       12.21172  208.4008       17.49840  231.6819 8.813293 263.5096 11.10339 -31.82770      14.17601 
1 1 1 0   7  7  o 430.1324 13.20414  558.5631       33.96678  561.7344       48.15026  555.4218       47.92311  431.3496 18.66478 428.9153 18.68217 2.434357       26.40828 
1 1 1 0   7  8  o 331.1582 15.02850  329.8229       29.76443  0.000000       0.000000  329.8229       29.76443  ?        ?        331.1582 15.02850 ?              ?        
1 1 1 0   7  9  o 306.8572 14.20283  282.9821       26.06499  0.000000       0.000000  282.9821       26.06499  ?        ?        306.8572 14.20283 ?              ?        
1 1 1 0   7  10 o 570.1539 24.17493  986.4324       82.43348  986.4324       82.43348  0.000000       0.000000  570.1539 24.17493 ?        ?        ?              ?        
1 1 1 0   7  11 o 190.4084 11.04307  108.7730       12.57541  108.7730       12.57541  0.000000       0.000000  190.4084 11.04307 ?        ?        ?              ?        
1 1 1 0   7  12 o 259.7685 8.931295  202.7644       13.84182  202.4820       18.92271  203.0894       20.30038  259.6182 12.18715 259.9188 13.05931 -0.3005676     17.86259 
1 1 1 0   7  13 o 129.6068 7.178679  50.76119       5.526777  45.61537       7.995820  55.46890       7.647872  123.2399 10.84839 135.9738 9.404576 -12.73389      14.35736 
1 1 1 0   7  14 o 228.9652 8.733406  158.4912       11.89116  165.4153       16.20499  150.4132       17.50321  234.5022 11.55462 223.4281 13.09887 11.07410       17.46681 
1 1 1 0   7  15 o 117.5312 7.414279  42.13631       5.133849  35.06096       7.438283  48.57299       7.094620  107.9041 11.52627 127.1584 9.329060 -19.25431      14.82856 
1 1 1 0   7  16 o 230.5880 8.797240  160.7652       12.10523  156.2759       17.56208  164.8286       16.70856  227.4321 12.91154 233.7440 11.95232 -6.311935      17.59448 
1 1 1 0   7  17 o 161.3353 10.41581  78.45569       10.05006  0.000000       0.000000  78.45569       10.05006  ?        ?        161.3353 10.41581 ?              ?        
1 1 1 0   7  18 o 233.6282 8.882402  165.0639       12.39508  174.9763       18.07027  156.2556       17.03417  240.2316 12.57732 227.0248 12.54589 13.20683       17.76480 
1 1 1 0   7  19 o 63.85429 16.19781  13.00660       6.195301  13.00660       6.195301  0.000000       0.000000  63.85429 16.19781 ?        ?        ?              ?        
1 1 1 0   7  20 o 155.0000 7.811561  72.85621       7.188518  73.81380       10.86915  72.11170       9.583915  155.7670 11.66739 154.2330 10.39009 1.533966       15.62312 
1 1 1 0   7  21 o 59.48561 10.35190  10.77605       3.485512  13.21307       6.133908  9.613898       4.235825  64.03429 16.04856 54.93693 13.08018 9.097363       20.70380 
1 1 1 0   7  22 o 207.7930 11.65591  132.1134       14.48516  0.000000       0.000000  132.1134       14.48516  ?        ?        207.7930 11.65591 ?              ?        
1 1 1 0   7  23 o 102.4548 12.96235  32.41452       7.942591  32.41452       7.942591  0.000000       0.000000  102.4548 12.96235 ?        ?        ?              ?        
1 1 1 0   7  24 o 200.5108 12.82269  124.5725       15.37671  124.5725       15.37671  0.000000       0.000000  200.5108 12.82269 ?        ?        ?              ?        
1 1 1 0   7  25 o 125.3035 5.694710  48.18351       4.220625  52.43060       5.740345  43.18571       6.227046  131.5520 7.296157 119.0550 8.745569 12.49702       11.38942 
1 1 1 0   7  26 f 134.0873 6.963910  52.16274       5.309036  65.12069       9.418111  46.12737       6.427589  145.2537 10.84152 122.9209 8.743315 22.33282       13.92782 
1 1 1 0   7  27 o 61.02684 9.650318  13.47227       3.129762  8.523057       6.280979  15.10704       3.609837  51.75914 17.28541 70.29455 8.586568 -18.53541      19.30064 
1 1 1 0   7  28 o 183.7619 6.525970  105.2774       6.999113  110.7431       9.117489  97.43501       10.92144  190.3012 8.011012 177.2225 10.30421 13.07870       13.05194 
1 1 1 0   7  29 o 101.5451 7.165893  31.52702       4.102996  30.23089       4.987555  34.24054       7.216559  99.04879 8.419615 104.0414 11.59785 -4.992638      14.33179 
1 1 1 0   7  30 o 43.83363 9.228222  6.617392       2.476590  7.192175       2.856843  4.879056       4.968221  46.83447 10.46318 40.83279 15.20402 6.001678       18.45644 
1 1 1 0   7  31 o 133.2615 7.955146  56.29451       6.245532  48.22980       8.039244  68.57176       9.919084  121.7735 11.03866 144.7495 11.45799 -22.97598      15.91029 
1 1 1 0   7  32 o 81.59618 7.392013  21.53741       3.324302  20.85541       3.980848  23.10884       6.042670  80.96286 8.221356 82.22949 12.28726 -1.266632      14.78403 
1 1 1 0   8  0  o 926.9174 38.16568  2622.003       211.5731  2622.003       211.5731  0.000000       0.000000  926.9174 38.16568 ?        ?        ?              ?        
1 1 1 0   8  1  o 499.8730 15.07574  751.9543       45.06969  751.9543       45.06969  0.000000       0.000000  499.8730 15.07574 ?        ?        ?              ?        
1 1 1 0   8  2  o 519.7283 13.29710  808.8826       39.14671  795.1059       47.99693  836.2570       67.65718  513.9428 15.61537 525.5137 21.52700 -11.57092      26.59420 
1 1 1 0   8  3  o 630.8066 18.66195  1212.050       70.35831  1264.629       99.67606  1159.838       99.32821  644.6749 25.85258 616.9384 26.92059 27.73651       37.32391 
1 1 1 0   8  4  o 321.9966 9.076813  314.4294       16.40990  320.5485       20.12156  302.2767       28.35633  326.9633 10.29002 317.0300 14.95559 9.933289       18.15363 
1 1 1 0   8  5  o 362.6222 11.71990  401.0381       24.91407  491.7152       35.23405  310.3633       35.23359  404.4333 14.56697 320.8111 18.36374 83.62219       23.43979 
1 1 1 0   8  6  o 457.4366 13.86510  631.8898       37.91655  650.2867       53.51518  613.3450       53.72966  464.1970 19.27651 450.6763 19.93439 13.52072       27.73020 
1 1 1 0   8  7  o 614.0351 25.83710  1146.325       94.88189  1146.325       94.88189  0.000000       0.000000  614.0351 25.83710 ?        ?        ?              ?        
1 1 1 0   8  8  o 231.3959 8.265754  160.3976       11.43890  160.3976       11.43890  0.000000       0.000000  231.3959 8.265754 ?        ?        ?              ?        
1 1 1 0   8  9  o 173.7307 6.958623  90.11140       7.199962  94.56092       10.77928  86.52712       9.674621  177.5713 10.15011 169.8900 9.521814 7.681244       13.91725 
1 1 1 0   8  10 o 559.6533 16.85402  953.5446       56.40213  937.0925       79.95560  969.8406       79.57507  554.7373 24.09990 564.5693 23.56750 -9.831970      33.70804 
1 1 1 0   8  11 o 131.1899 7.108615  51.88149       5.552798  47.59615       7.991971  55.88089       7.720735  125.9020 10.61390 136.4778 9.459108 -10.57588      14.21723 
1 1 1 0   8  12 o 412.6441 12.65149  519.2898       31.01899  556.7683       42.60509  477.0151       45.24916  428.9711 16.60685 396.3172 19.09068 32.65387       25.30299 
1 1 1 0   8  13 o 334.9669 10.54660  339.6766       21.06878  345.6337       28.88837  332.9076       30.79441  338.2615 14.27987 331.6722 15.52446 6.589325       21.09321 
1 1 1 0   8  14 o 156.2842 7.567200  74.04125       7.021564  65.89001       10.13474  81.56551       9.737169  147.8782 11.45941 164.6902 9.885952 -16.81201      15.13440 
1 1 1 0   8  15 o 122.9716 6.713670  45.40972       4.860310  45.02166       6.325967  45.96883       7.593322  122.3951 8.642044 123.5481 10.27660 -1.152962      13.42734 
1 1 1 0   8  16 o 408.6096 13.48724  513.6746       32.89438  515.1844       45.18007  511.9714       47.98599  409.6194 18.44251 407.5999 19.68494 2.019470       26.97449 
1 1 1 0   8  17 o 111.1301 7.022213  37.61419       4.619125  42.74293       6.435703  32.16511       6.633654  119.1030 9.034977 103.1571 10.75244 15.94585       14.04443 
1 1 1 0   8  18 o 131.2196 10.14872  52.07934       7.964459  0.000000       0.000000  52.07934       7.964459  ?        ?        131.2196 10.14872 ?              ?        
1 1 1 0   8  19 o 169.0148 10.40683  89.85342       9.407767  83.14228       17.44533  92.60544       11.17137  163.3583 17.85631 174.6713 10.69396 -11.31300      20.81366 
1 1 1 0   8  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   8  21 o 97.31028 9.403087  28.74835       5.472370  28.74835       5.472370  0.000000       0.000000  97.31028 9.403087 ?        ?        ?              ?        
1 1 1 0   8  22 o 106.3638 8.118547  33.67245       5.059103  39.87575       8.224633  29.89672       6.416625  113.8680 12.07726 98.85964 10.85279 15.00837       16.23709 
1 1 1 0   8  23 o 274.7780 10.07158  235.1693       16.52747  249.9959       24.14371  222.0948       22.67235  282.8823 14.27092 266.6738 14.21575 16.20856       20.14316 
1 1 1 0   8  24 o 100.3542 8.427375  31.55236       4.881340  29.54012       7.863565  32.81384       6.226157  97.23244 13.52266 103.4760 10.06083 -6.243599      16.85475 
1 1 1 0   8  25 o 129.4140 8.423055  52.01635       6.449208  51.94374       9.850997  52.07081       8.531714  128.9767 12.77093 129.8512 10.98611 -0.8745270     16.84611 
1 1 1 0   8  26 o 63.58960 8.685114  12.63539       2.857170  12.38527       3.318047  13.35280       5.619531  63.63702 8.718192 63.54218 15.02391 0.9483719E-01  17.37023 
1 1 1 0   8  27 o 222.0357 7.719149  151.4989       9.778738  147.0082       12.06720  160.0882       16.68906  218.5477 9.232387 225.5237 12.37352 -6.975952      15.43830 
1 1 1 0   8  28 o 80.76124 11.02296  23.39492       4.999707  15.18556       7.826741  29.05420       6.498405  65.45767 18.92317 96.06480 11.31087 -30.60713      22.04592 
1 1 1 0   8  29 o 115.0034 9.004291  42.43119       6.115296  45.61438       9.547244  40.21659       7.963317  118.0564 13.52204 111.9504 11.89384 6.106026       18.00858 
1 1 1 0   8  30 o 199.1428 8.785949  130.4610       10.43823  118.7204       14.37473  143.5575       15.18211  189.2777 12.69855 209.0079 12.14572 -19.73027      17.57190 
1 1 1 0   8  31 o 20.28837 6.851765  -1.432139      1.503378  -1.261958      1.608368  -2.609464      4.230361  15.52723 7.210616 25.04951 11.65306 -9.522285      13.70353 
1 1 1 0   8  32 o 40.69907 16.52558  5.594666       6.285722  5.594666       6.285722  0.000000       0.000000  40.69907 16.52558 ?        ?        ?              ?        
1 1 1 0   9  1  f 297.0599 9.799740  264.5190       17.41024  264.5190       17.41024  0.000000       0.000000  297.0599 9.799740 ?        ?        ?              ?        
1 1 1 0   9  2  o 140.4984 9.216856  59.15562       7.744627  0.000000       0.000000  59.15562       7.744627  ?        ?        140.4984 9.216856 ?              ?        
1 1 1 0   9  3  o 365.9765 11.48334  403.3663       25.12418  390.8379       35.57266  415.8361       35.48940  360.2631 16.51012 371.6900 15.96509 -11.42694      22.96668 
1 1 1 0   9  4  f 352.6059 11.13564  373.0061       23.48286  373.0061       23.48286  0.000000       0.000000  352.6059 11.13564 ?        ?        ?              ?        
1 1 1 0   9  5  o 462.5611 19.96613  646.8252       55.23434  646.8252       55.23434  0.000000       0.000000  462.5611 19.96613 ?        ?        ?              ?        
1 1 1 0   9  6  f 23.01894 6.843895  0.3287872      1.440633  0.4436779      1.673515  0.000000       2.831031  20.78279 8.492860 25.25510 10.73438 -4.472315      13.68779 
1 1 1 0   9  7  o 198.2045 6.631561  117.3312       7.407171  116.4029       9.050487  119.2144       12.89080  197.1134 7.677319 199.2957 10.81523 -2.182312      13.26312 
1 1 1 0   9  8  o 276.8540 7.863861  223.8548       12.40043  210.5467       15.15880  250.7744       21.55963  264.9172 9.567717 288.7908 12.48279 -23.87357      15.72772 
1 1 1 0   9  9  o 213.1549 8.232116  137.0390       10.45637  125.1623       14.91043  148.5322       14.66765  203.9794 12.22243 222.3304 11.03101 -18.35104      16.46423 
1 1 1 0   9  10 o 57.64093 9.257224  10.53159       3.142377  8.059810       4.526819  12.83040       4.365553  50.97316 14.27929 64.30871 11.78502 -13.33555      18.51445 
1 1 1 0   9  11 o 163.8587 7.122492  80.51660       6.969266  77.42607       9.540051  84.05344       10.20564  160.5060 9.938325 167.2114 10.20535 -6.705414      14.24498 
1 1 1 0   9  12 o 188.2673 7.924392  106.5790       8.898519  117.9831       12.85970  96.10176       12.32606  197.9551 10.86220 178.5795 11.54108 19.37558       15.84878 
1 1 1 0   9  13 o 307.8586 10.38093  287.4455       19.10900  287.8283       27.31912  287.0788       26.73865  308.0150 14.83026 307.7022 14.52990 0.3127747      20.76185 
1 1 1 0   9  14 o 143.4536 7.406593  61.71934       6.330878  69.69943       9.304623  54.84042       8.638830  152.0692 10.23084 134.8381 10.71263 17.23117       14.81319 
1 1 1 0   9  15 o 179.1415 7.865387  97.42441       8.382761  86.92801       11.93995  107.6274       11.77187  169.4677 11.78065 188.8153 10.42466 -19.34769      15.73077 
1 1 1 0   9  16 o 156.3843 10.54266  73.97011       9.860290  0.000000       0.000000  73.97011       9.860290  ?        ?        156.3843 10.54266 ?              ?        
1 1 1 0   9  17 o 295.1841 19.41094  270.8019       24.76810  304.1852       63.33705  264.7753       26.91108  296.9428 35.66471 293.4254 15.33512 3.517365       38.82187 
1 1 1 0   9  18 o 157.6153 10.81945  75.50211       10.19882  75.50211       10.19882  0.000000       0.000000  157.6153 10.81945 ?        ?        ?              ?        
1 1 1 0   9  19 o 163.3947 19.96294  84.88781       19.50782  84.88781       19.50782  0.000000       0.000000  163.3947 19.96294 ?        ?        ?              ?        
1 1 1 0   9  20 o 65.44553 10.06442  14.41877       3.799111  10.07008       6.211371  17.01800       4.802086  56.21895 17.01604 74.67210 10.75289 -18.45316      20.12884 
1 1 1 0   9  21 o 182.7551 9.868220  101.8227       10.78585  101.8227       10.78585  0.000000       0.000000  182.7551 9.868220 ?        ?        ?              ?        
1 1 1 0   9  22 o 45.43894 10.41965  5.895583       2.975983  7.626357       5.679502  5.240523       3.494060  49.74280 16.42921 41.13509 12.82019 8.607708       20.83929 
1 1 1 0   9  23 o 54.27468 10.76338  10.06441       3.709798  6.219472       6.315908  12.08967       4.583869  47.27804 17.22129 61.27132 12.91621 -13.99328      21.52676 
1 1 1 0   9  24 o 84.76353 8.705658  21.59512       4.238940  25.19890       7.267650  19.73701       5.218541  89.57455 13.56635 79.95253 10.91366 9.622017       17.41132 
1 1 1 0   9  25 o 253.1104 9.965640  203.6489       15.01867  193.5203       21.90301  212.6371       20.63306  246.3480 14.86649 259.8728 13.27567 -13.52473      19.93128 
1 1 1 0   9  26 o 58.23425 11.73175  10.80690       4.363147  15.85928       6.777632  7.231250       5.701744  68.37682 16.71440 48.09167 16.46708 20.28514       23.46350 
1 1 1 0   9  27 o 129.3506 8.747768  53.06682       6.714499  53.98584       10.17188  52.35714       8.938674  129.8820 13.09501 128.8193 11.60235 1.062668       17.49554 
1 1 1 0   9  28 f 41.07447 9.739466  5.024964       2.501092  4.712950       2.849388  6.072312       5.220484  38.12331 11.52186 44.02564 15.70590 -5.902332      19.47893 
1 1 1 0   9  29 o 50.90671 15.70872  9.223328       5.260703  0.000000       0.000000  9.223328       5.260703  ?        ?        50.90671 15.70872 ?              ?        
1 1 1 0   9  30 o 38.12876 16.16663  2.986928       6.395146  2.986928       6.395146  0.000000       0.000000  38.12876 16.16663 ?        ?        ?              ?        
1 1 1 0   9  31 o 58.52313 8.869145  12.05409       2.664265  11.96421       3.055882  12.33891       5.439764  60.98175 8.378964 56.06451 15.63457 4.917248       17.73829 
1 1 1 0   10 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   10 1  o 356.4347 16.06731  383.2930       34.25069  383.2930       34.25069  0.000000       0.000000  356.4347 16.06731 ?        ?        ?              ?        
1 1 1 0   10 2  o 273.8166 9.313826  224.8859       15.25226  224.8859       15.25226  0.000000       0.000000  273.8166 9.313826 ?        ?        ?              ?        
1 1 1 0   10 3  o 179.5813 6.181617  94.82415       6.353591  90.53072       7.832151  103.0874       10.86563  173.8162 7.534327 185.3465 9.802217 -11.53024      12.36323 
1 1 1 0   10 4  o 177.1898 6.285869  93.55944       6.330521  92.24135       7.793111  96.11656       10.85465  175.4475 7.427067 178.9322 10.14334 -3.484665      12.57174 
1 1 1 0   10 5  o 223.9494 6.872187  146.6756       8.689950  139.3577       10.54203  162.1900       15.34971  215.5841 8.176379 232.3147 11.04783 -16.73061      13.74437 
1 1 1 0   10 6  o 542.3884 13.91472  884.7374       42.77503  864.1594       52.41909  925.7498       74.00223  534.4353 16.40016 550.3416 22.48362 -15.90631      27.82945 
1 1 1 0   10 7  o 361.7310 9.921352  393.9406       20.27648  391.9121       24.86440  397.9676       35.03304  360.8894 11.52013 362.5727 16.15610 -1.683228      19.84270 
1 1 1 0   10 8  o 122.5117 6.079009  45.88653       4.149717  47.46125       5.073763  42.70490       7.211981  125.8351 6.741899 119.1884 10.11752 6.646606       12.15802 
1 1 1 0   10 9  o 34.93583 8.754433  3.185599       2.204405  3.306572       2.691731  2.939224       3.841374  34.05130 11.31345 35.82036 13.36286 -1.769066      17.50887 
1 1 1 0   10 10 o 255.7918 7.960554  203.3732       11.41826  216.9746       14.18379  178.3276       19.24712  268.7131 8.825865 242.8705 13.25088 25.84258       15.92111 
1 1 1 0   10 11 o 165.2812 6.309378  81.15506       5.891219  79.20441       7.189958  85.14000       10.27655  162.4380 7.401034 168.1244 10.22045 -5.686371      12.61876 
1 1 1 0   10 12 o 108.1894 6.007873  34.38588       3.678082  32.79694       4.475573  37.69164       6.455519  104.5168 7.160052 111.8620 9.649446 -7.345161      12.01575 
1 1 1 0   10 13 o 105.2279 7.518234  33.45601       4.716951  33.31012       6.938567  33.58136       6.431775  104.9722 11.05221 105.4836 10.19529 -0.5113754     15.03647 
1 1 1 0   10 14 o 151.4019 6.928704  68.98199       6.144686  68.05505       7.903977  70.39806       9.769200  150.2642 8.795164 152.5395 10.70854 -2.275345      13.85741 
1 1 1 0   10 15 o 82.15234 7.569087  20.31802       3.718859  20.31802       3.718859  0.000000       0.000000  82.15234 7.569087 ?        ?        ?              ?        
1 1 1 0   10 16 o 163.8884 11.21829  81.68037       10.99566  81.68037       10.99566  0.000000       0.000000  163.8884 11.21829 ?        ?        ?              ?        
1 1 1 0   10 17 o 80.04074 7.510665  19.38355       3.585370  17.68104       4.880984  21.37874       5.283908  76.23286 10.70579 83.84862 10.53690 -7.615761      15.02133 
1 1 1 0   10 18 o 179.6556 8.311028  99.89564       8.822087  87.44054       12.92746  110.7521       12.06933  168.6658 12.81563 190.6453 10.58548 -21.97952      16.62206 
1 1 1 0   10 19 o 90.45196 9.740705  27.59259       4.733176  18.91805       7.477127  33.39286       6.114149  76.16822 16.85966 104.7357 9.761016 -28.56747      19.48141 
1 1 1 0   10 20 o 144.1607 10.48628  63.57993       9.040957  0.000000       0.000000  63.57993       9.040957  ?        ?        144.1607 10.48628 ?              ?        
1 1 1 0   10 21 o 77.31480 9.769252  19.18922       4.198843  18.17678       7.002186  19.75767       5.246820  74.45282 16.18713 80.17678 10.94211 -5.723961      19.53850 
1 1 1 0   10 22 o 62.92071 17.04768  13.15170       6.574528  13.15170       6.574528  0.000000       0.000000  62.92071 17.04768 ?        ?        ?              ?        
1 1 1 0   10 23 o 102.5484 8.515876  31.71298       5.097388  37.37908       8.384381  28.39071       6.420160  109.3231 12.82368 95.77376 11.20864 13.54934       17.03175 
1 1 1 0   10 24 o 103.1162 7.331146  33.11120       4.479949  36.84414       6.208665  29.05657       6.470663  109.4993 9.480702 96.73315 11.18477 12.76617       14.66229 
1 1 1 0   10 25 o 95.50239 7.067629  27.85271       4.003044  25.42155       5.261964  31.19275       6.167599  90.71629 9.698762 100.2885 10.28297 -9.572205      14.13526 
1 1 1 0   10 26 o 59.67052 9.125542  11.18399       3.362169  5.293950       4.459023  18.94532       5.118567  41.69247 14.54692 77.64856 11.02221 -35.95609      18.25108 
1 1 1 0   10 27 o 73.25184 8.577534  16.65372       3.757744  16.65372       3.757744  0.000000       0.000000  73.25184 8.577534 ?        ?        ?              ?        
1 1 1 0   10 28 o 56.46828 10.92085  10.55539       3.554752  10.55539       3.554752  0.000000       0.000000  56.46828 10.92085 ?        ?        ?              ?        
1 1 1 0   10 29 o 87.63747 10.57686  27.93142       5.218233  25.17359       8.186193  29.81901       6.772552  81.04462 17.40857 94.23032 12.01753 -13.18570      21.15371 
1 1 1 0   10 30 f 101.6069 10.81313  39.78068       5.960689  32.40012       9.490501  44.58872       7.660001  88.53391 18.51916 114.6799 11.16851 -26.14595      21.62626 
1 1 1 0   11 1  o 145.4279 7.060828  63.40785       6.141150  63.40785       6.141150  0.000000       0.000000  145.4279 7.060828 ?        ?        ?              ?        
1 1 1 0   11 2  o 290.2200 9.762235  253.1448       16.94427  253.1448       16.94427  0.000000       0.000000  290.2200 9.762235 ?        ?        ?              ?        
1 1 1 0   11 3  o 216.8768 11.74354  141.7153       15.23206  141.7153       15.23206  0.000000       0.000000  216.8768 11.74354 ?        ?        ?              ?        
1 1 1 0   11 4  o 108.4800 9.171758  35.35801       5.950435  35.35801       5.950435  0.000000       0.000000  108.4800 9.171758 ?        ?        ?              ?        
1 1 1 0   11 5  o 365.8259 11.66128  406.5805       25.50869  417.5927       36.35115  395.8971       35.80453  370.7392 16.39470 360.9126 16.58783 9.826538       23.32257 
1 1 1 0   11 6  o 151.4192 5.772160  68.32440       5.098604  66.54806       6.488694  71.19125       8.243203  148.9308 7.284951 153.9077 8.955491 -4.976929      11.54432 
1 1 1 0   11 7  o 307.5773 9.122174  293.4384       15.63505  308.0613       19.21526  264.7889       26.89604  319.8816 10.04409 295.2730 15.23064 24.60861       18.24435 
1 1 1 0   11 8  o 88.94418 6.184256  22.31141       3.142042  19.17795       3.816866  28.89884       5.534176  79.89863 7.987692 97.98975 9.443350 -18.09112      12.36851 
1 1 1 0   11 9  o 165.2384 6.243033  80.09576       5.794031  76.42332       6.998440  88.09753       10.33041  159.5255 7.335419 170.9513 10.10413 -11.42581      12.48607 
1 1 1 0   11 10 o 106.0910 7.096134  33.44537       4.442821  26.62089       5.931475  42.16773       6.705717  93.89590 10.56257 118.2861 9.479055 -24.39025      14.19227 
1 1 1 0   11 11 o 339.7917 15.77316  353.6300       32.05367  0.000000       0.000000  353.6300       32.05367  ?        ?        339.7917 15.77316 ?              ?        
1 1 1 0   11 12 o 265.5436 7.927057  209.3357       11.98162  199.9381       14.68143  228.0772       20.73302  257.3006 9.540719 273.7865 12.66206 -16.48593      15.85411 
1 1 1 0   11 13 o 39.87785 11.39319  4.948987       2.852613  4.948987       2.852613  0.000000       0.000000  39.87785 11.39319 ?        ?        ?              ?        
1 1 1 0   11 14 o 220.4717 7.358858  148.4887       9.122009  150.4606       11.18892  144.5800       15.75261  223.2374 8.380600 217.7059 12.09862 5.531479       14.71772 
1 1 1 0   11 15 o 82.73877 6.540199  21.58058       2.740072  22.40336       3.165872  19.12411       5.470256  86.30885 6.133264 79.16869 11.55335 7.140167       13.08040 
1 1 1 0   11 16 o 129.4326 6.046603  51.56628       4.195271  52.70720       4.971064  48.74246       7.820570  132.3246 6.281489 126.5406 10.33385 5.783981       12.09321 
1 1 1 0   11 17 o 79.92378 6.504759  18.23770       2.890204  16.46028       3.429164  22.59702       5.370336  73.78114 7.771353 86.06642 10.43329 -12.28529      13.00952 
1 1 1 0   11 18 f 133.1890 6.204120  53.96716       4.516346  54.10202       5.395152  53.65135       8.256093  133.8898 6.737671 132.4881 10.41961 1.401688       12.40824 
1 1 1 0   11 19 f 67.73132 8.032932  15.50964       2.817679  17.33166       3.411515  11.59908       4.997925  75.65043 7.540316 59.81220 14.18646 15.83823       16.06586 
1 1 1 0   11 20 o 86.22842 8.658302  23.86819       4.224054  18.43056       6.145448  28.73781       5.815618  75.61686 14.10797 96.83999 10.04141 -21.22313      17.31660 
1 1 1 0   11 21 o 127.2341 6.903855  48.69969       5.201843  41.29129       6.855361  58.75472       7.986561  116.0056 9.881092 138.4626 9.644526 -22.45699      13.80771 
1 1 1 0   11 22 o 55.09322 10.00133  7.292942       3.493444  18.60302       6.349464  2.382863       4.183584  75.49512 14.59078 34.69131 13.68267 40.80380       20.00266 
1 1 1 0   11 23 o 55.77685 13.67087  10.22584       4.524910  0.000000       0.000000  10.22584       4.524910  ?        ?        55.77685 13.67087 ?              ?        
1 1 1 0   11 24 o 77.59448 11.61273  18.90163       5.389041  0.000000       0.000000  18.90163       5.389041  ?        ?        77.59448 11.61273 ?              ?        
1 1 1 0   11 25 o 36.94929 10.67084  4.394317       2.489934  4.394317       2.489934  0.000000       0.000000  36.94929 10.67084 ?        ?        ?              ?        
1 1 1 0   11 26 o 64.20123 7.902652  10.74279       2.587422  8.561455       2.902462  19.18639       5.710437  51.44691 9.790938 76.95556 12.40746 -25.50865      15.80530 
1 1 1 0   11 27 o 83.66161 6.251245  20.49751       2.725507  18.99514       3.115122  25.40182       5.628273  78.52176 6.633439 88.80145 10.59763 -10.27969      12.50249 
1 1 1 0   11 28 o 22.78225 6.985170  0.7731817      1.224928  1.135477       1.272745  -3.778466      4.511223  20.90591 7.712909 24.65860 11.64824 -3.752689      13.97034 
1 1 1 0   11 29 o 31.31466 8.454440  2.930617       1.970420  3.319206       2.169568  1.100689       4.708096  31.53661 10.13693 31.09270 13.53340 0.4439049      16.90888 
1 1 1 0   12 0  o 251.0114 12.15176  189.4577       18.24227  189.4577       18.24227  0.000000       0.000000  251.0114 12.15176 ?        ?        ?              ?        
1 1 1 0   12 1  o 113.4800 9.914819  38.79490       6.728997  38.79490       6.728997  0.000000       0.000000  113.4800 9.914819 ?        ?        ?              ?        
1 1 1 0   12 2  o 211.0206 8.185374  133.8430       10.33022  133.8430       10.33022  0.000000       0.000000  211.0206 8.185374 ?        ?        ?              ?        
1 1 1 0   12 3  o 222.0282 8.383365  148.2298       11.13199  148.2298       11.13199  0.000000       0.000000  222.0282 8.383365 ?        ?        ?              ?        
1 1 1 0   12 4  o 92.92006 7.530647  25.93880       4.184929  25.93880       4.184929  0.000000       0.000000  92.92006 7.530647 ?        ?        ?              ?        
1 1 1 0   12 5  o 105.5938 7.186635  33.48979       4.538478  33.48979       4.538478  0.000000       0.000000  105.5938 7.186635 ?        ?        ?              ?        
1 1 1 0   12 6  o 382.6429 10.91565  460.1085       23.25071  486.0945       28.62897  409.7615       39.84948  400.5950 11.94961 364.6909 18.27054 35.90405       21.83131 
1 1 1 0   12 7  o 151.1092 7.311735  69.03282       6.594071  68.27621       9.610597  69.70584       9.064220  150.2724 10.69362 151.9460 9.974586 -1.673569      14.62347 
1 1 1 0   12 8  o 147.6584 10.08227  65.89140       8.903542  0.000000       0.000000  65.89140       8.903542  ?        ?        147.6584 10.08227 ?              ?        
1 1 1 0   12 9  o 37.69062 8.610806  4.297477       2.145393  4.853580       2.542164  2.921275       3.999146  39.36888 10.57316 36.01237 13.59383 3.356506       17.22161 
1 1 1 0   12 10 o 116.4773 9.773097  41.04952       6.808002  41.04952       6.808002  0.000000       0.000000  116.4773 9.773097 ?        ?        ?              ?        
1 1 1 0   12 11 o 142.5164 5.911445  60.80370       4.934556  58.89822       6.321631  63.77543       7.894627  139.8038 7.560735 145.2290 9.089334 -5.425201      11.82289 
1 1 1 0   12 12 o 95.85335 5.927451  27.15446       3.349178  24.38564       4.314043  31.35488       5.313538  89.87831 8.025706 101.8284 8.725063 -11.95008      11.85490 
1 1 1 0   12 13 o 139.2343 6.673304  61.73996       5.121264  67.68941       6.331290  50.48004       8.710057  149.8555 7.064365 128.6132 11.32372 21.24232       13.34661 
1 1 1 0   12 14 o 154.9270 6.253931  70.26996       5.524434  65.03786       6.746098  80.92206       9.625709  146.7253 7.687788 163.1288 9.866331 -16.40356      12.50786 
1 1 1 0   12 15 o 76.35724 7.490878  17.95994       3.328481  18.53651       4.285076  17.08289       5.285022  78.11435 9.172366 74.60014 11.84570 3.514214       14.98176 
1 1 1 0   12 16 o 183.6089 6.872234  105.7444       6.866284  110.4961       8.275640  95.24684       12.30050  191.2007 7.237122 176.0172 11.68480 15.18346       13.74447 
1 1 1 0   12 17 o 209.1685 7.260037  133.8728       8.549520  133.7971       10.46741  134.0244       14.81831  209.9003 8.338347 208.4368 11.88716 1.463455       14.52007 
1 1 1 0   12 18 o 90.39764 6.687400  25.66972       3.381412  27.18018       4.184576  22.82766       5.740035  94.71288 7.387476 86.08241 11.14946 8.630478       13.37480 
1 1 1 0   12 19 o 197.0187 8.532862  120.1871       10.03384  125.4678       14.76884  115.6601       13.67427  200.8905 12.29251 193.1469 11.83778 7.743622       17.06572 
1 1 1 0   12 20 o 132.9797 6.636225  55.39387       4.953466  58.00414       6.129340  50.47921       8.410419  138.2036 7.415628 127.7557 11.00756 10.44797       13.27245 
1 1 1 0   12 21 o 61.72245 8.922977  11.86232       3.130455  9.863403       3.988467  15.06933       5.051956  55.13644 12.39656 68.30847 12.83758 -13.17204      17.84595 
1 1 1 0   12 22 o 35.98075 11.35201  4.023759       2.730583  4.023759       2.730583  0.000000       0.000000  35.98075 11.35201 ?        ?        ?              ?        
1 1 1 0   12 23 o 49.35751 11.49098  7.951480       3.328587  7.951480       3.328587  0.000000       0.000000  49.35751 11.49098 ?        ?        ?              ?        
1 1 1 0   12 24 o 102.9214 8.854170  33.98130       5.433518  35.12587       8.049422  33.02323       7.364490  104.2845 12.90621 101.5583 12.12498 2.726234       17.70834 
1 1 1 0   12 25 o 58.92593 12.09156  12.05338       4.476290  16.02754       7.129984  9.467915       5.750889  66.08990 17.68920 51.76196 16.48986 14.32795       24.18312 
1 1 1 0   12 26 f 48.87076 12.03110  8.548753       4.235444  9.352856       6.801917  8.039531       5.412890  50.35187 17.93138 47.38966 16.04542 2.962212       24.06221 
1 1 1 0   12 27 o 155.2276 6.792089  76.15998       5.544884  73.78831       6.436739  82.98381       10.91825  153.5735 7.008150 156.8817 11.63683 -3.308243      13.58418 
1 1 1 0   12 28 o 44.37330 8.298235  6.081729       1.830132  5.484755       2.015006  8.894486       4.373861  40.51198 8.583449 48.23462 14.20448 -7.722633      16.59647 
1 1 1 0   13 1  o 56.75100 9.097657  9.720282       3.087801  9.720282       3.087801  0.000000       0.000000  56.75100 9.097657 ?        ?        ?              ?        
1 1 1 0   13 2  o 113.1823 7.158305  38.52996       4.845460  38.52996       4.845460  0.000000       0.000000  113.1823 7.158305 ?        ?        ?              ?        
1 1 1 0   13 3  o 131.0081 7.583982  51.66714       5.942125  51.66714       5.942125  0.000000       0.000000  131.0081 7.583982 ?        ?        ?              ?        
1 1 1 0   13 4  o 185.9445 7.566387  104.1033       8.414305  104.1033       8.414305  0.000000       0.000000  185.9445 7.566387 ?        ?        ?              ?        
1 1 1 0   13 5  o 144.7673 10.42762  63.52288       9.028216  63.52288       9.028216  0.000000       0.000000  144.7673 10.42762 ?        ?        ?              ?        
1 1 1 0   13 6  o 87.50315 7.111597  23.04819       3.721664  23.04819       3.721664  0.000000       0.000000  87.50315 7.111597 ?        ?        ?              ?        
1 1 1 0   13 7  o 134.9101 7.295063  54.82622       5.885992  54.82622       5.885992  0.000000       0.000000  134.9101 7.295063 ?        ?        ?              ?        
1 1 1 0   13 8  o 141.5226 6.176100  59.74569       5.048554  57.53920       6.311682  63.66492       8.411914  138.1271 7.640466 144.9182 9.705675 -6.791031      12.35220 
1 1 1 0   13 9  f 113.1652 6.332181  39.85358       4.048716  42.48311       5.067247  35.21126       6.732880  118.7255 7.136445 107.6050 10.46218 11.12051       12.66436 
1 1 1 0   13 10 o 128.7746 7.324172  50.14090       5.622478  55.55978       8.331748  45.60978       7.618772  135.1329 10.30929 122.4163 10.40637 12.71659       14.64834 
1 1 1 0   13 11 o 81.40228 7.590903  20.34854       3.664633  17.59304       5.228676  23.00896       5.137670  75.82574 11.52999 86.97883 9.876573 -11.15308      15.18181 
1 1 1 0   13 12 o 54.17067 9.972548  9.518716       3.281828  8.034649       4.857310  10.76522       4.451597  50.36222 15.00358 57.97912 13.14152 -7.616898      19.94510 
1 1 1 0   13 13 o 137.7889 6.100339  56.09254       4.840968  52.29074       5.993788  63.22556       8.210003  131.4742 7.622801 144.1037 9.526250 -12.62947      12.20068 
1 1 1 0   13 14 o 54.22441 8.099970  8.799388       2.365419  7.963776       2.803733  10.86295       4.405981  50.29892 9.671605 58.14991 12.99608 -7.850983      16.19994 
1 1 1 0   13 15 o 74.53185 7.011528  16.88753       2.988892  16.64458       3.709352  17.33729       5.046879  74.00862 8.380491 75.05506 11.24337 -1.046440      14.02306 
1 1 1 0   13 16 o 88.92669 6.521822  22.54672       3.301010  19.31378       3.991947  29.53790       5.870306  79.67587 8.377446 98.17751 9.997753 -18.50165      13.04364 
1 1 1 0   13 17 o 148.3553 5.922818  66.78204       4.927967  66.29736       5.999484  67.78732       8.640179  147.9990 6.778114 148.7117 9.714744 -0.7126923     11.84564 
1 1 1 0   13 18 o 82.09770 7.713961  21.07363       3.739487  23.30307       5.103495  18.48895       5.495054  87.10026 9.797200 77.09515 11.91787 10.00511       15.42792 
1 1 1 0   13 19 o 134.2027 11.35999  55.98360       9.117703  55.98360       9.117703  0.000000       0.000000  134.2027 11.35999 ?        ?        ?              ?        
1 1 1 0   13 20 o 122.6044 7.599420  45.83035       5.572279  45.83035       5.572279  0.000000       0.000000  122.6044 7.599420 ?        ?        ?              ?        
1 1 1 0   13 21 o 96.89371 7.279624  27.61351       4.022058  24.24503       4.884016  34.71188       7.089882  88.59956 9.217204 105.1878 11.27009 -16.58828      14.55925 
1 1 1 0   13 22 o 123.6472 7.371565  49.18893       4.996079  51.36216       6.065414  44.60289       8.811018  129.2651 7.845721 118.0293 12.48217 11.23585       14.74313 
1 1 1 0   13 23 f 156.7553 7.356049  75.78036       6.771629  67.62117       8.638119  88.78839       10.90691  146.5447 9.856049 166.9659 10.92264 -20.42120      14.71210 
1 1 1 0   13 24 o 65.54718 11.63169  16.14808       4.605259  12.70339       7.129534  18.61438       6.032665  57.92457 18.35048 73.16978 14.29842 -15.24521      23.26339 
1 1 1 0   13 25 o 26.74142 8.071362  0.9930494      1.988256  1.638073       2.181842  -2.165583      4.828196  25.92592 9.979032 27.55692 12.68883 -1.631002      16.14272 
1 1 1 0   13 26 o 38.62195 10.88413  4.452010       3.726567  6.149847       5.868811  3.304957       4.823848  41.89126 16.29846 35.35263 14.42974 6.538628       21.76826 
1 1 1 0   14 0  o 171.7452 10.82264  89.01006       11.11640  89.01006       11.11640  0.000000       0.000000  171.7452 10.82264 ?        ?        ?              ?        
1 1 1 0   14 1  o 183.7639 11.14976  102.9469       12.25383  102.9469       12.25383  0.000000       0.000000  183.7639 11.14976 ?        ?        ?              ?        
1 1 1 0   14 2  o 151.7267 10.87138  70.12668       9.864910  70.12668       9.864910  0.000000       0.000000  151.7267 10.87138 ?        ?        ?              ?        
1 1 1 0   14 3  o 153.9594 7.581213  71.53526       6.980577  71.53526       6.980577  0.000000       0.000000  153.9594 7.581213 ?        ?        ?              ?        
1 1 1 0   14 4  o 27.99886 11.19255  1.226455       2.834908  1.226455       2.834908  0.000000       0.000000  27.99886 11.19255 ?        ?        ?              ?        
1 1 1 0   14 5  o 121.5159 7.417064  44.56500       5.390280  44.56500       5.390280  0.000000       0.000000  121.5159 7.417064 ?        ?        ?              ?        
1 1 1 0   14 6  o 102.2940 11.05882  31.95780       6.765587  31.95780       6.765587  0.000000       0.000000  102.2940 11.05882 ?        ?        ?              ?        
1 1 1 0   14 7  o 117.2294 6.935774  41.45281       4.862703  41.45281       4.862703  0.000000       0.000000  117.2294 6.935774 ?        ?        ?              ?        
1 1 1 0   14 8  o 41.79562 11.64513  5.516077       3.019240  5.516077       3.019240  0.000000       0.000000  41.79562 11.64513 ?        ?        ?              ?        
1 1 1 0   14 9  o 148.2959 7.511720  66.49673       6.662159  66.49673       6.662159  0.000000       0.000000  148.2959 7.511720 ?        ?        ?              ?        
1 1 1 0   14 10 f 133.9709 6.216915  54.51301       4.734261  54.46689       5.851361  54.60041       8.055726  134.2206 7.289394 133.7213 10.07298 0.4992981      12.43383 
1 1 1 0   14 11 o 69.00665 7.225184  14.53415       2.907781  14.42094       3.717093  14.71267       4.667865  68.83067 9.029738 69.18262 11.28171 -0.3519516     14.45037 
1 1 1 0   14 12 o 81.87065 6.391206  19.75256       2.937355  18.56868       3.538199  22.37786       5.268891  78.28329 7.557303 85.45802 10.30908 -7.174736      12.78241 
1 1 1 0   14 13 o 183.7651 6.794024  102.3407       7.152405  100.0603       8.877500  106.5593       12.07455  181.4358 8.181284 186.0944 10.84904 -4.658615      13.58805 
1 1 1 0   14 14 o 97.76999 8.150852  30.15158       4.663547  25.22792       6.933121  34.22017       6.302406  89.92527 12.89142 105.6147 9.977819 -15.68944      16.30170 
1 1 1 0   14 15 o 92.19923 10.73765  26.22702       5.920831  0.000000       0.000000  26.22702       5.920831  ?        ?        92.19923 10.73765 ?              ?        
1 1 1 0   14 16 o 134.6482 10.37991  55.91870       8.358734  0.000000       0.000000  55.91870       8.358734  ?        ?        134.6482 10.37991 ?              ?        
1 1 1 0   14 17 o 142.0873 7.056407  61.31671       5.996325  61.31671       5.996325  0.000000       0.000000  142.0873 7.056407 ?        ?        ?              ?        
1 1 1 0   14 18 o 132.4267 6.354934  52.12251       4.559466  49.80453       5.357122  58.21451       8.684735  127.9727 6.999514 136.8807 10.60884 -8.907997      12.70987 
1 1 1 0   14 19 o 115.6492 8.959550  43.04134       6.084836  38.74588       9.199239  46.38246       8.113232  109.6837 14.02373 121.6148 11.15478 -11.93110      17.91910 
1 1 1 0   14 20 o 86.44003 9.442149  29.26620       3.856300  35.82329       4.645763  14.73851       6.915120  108.1965 7.179554 64.68354 17.46627 43.51299       18.88430 
1 1 1 0   14 21 o 80.03275 7.848355  18.56519       3.500319  15.65417       4.138617  25.88004       6.560468  70.56096 9.807186 89.50455 12.25585 -18.94359      15.69671 
1 1 1 0   14 22 o 96.68565 8.034377  31.93318       3.849785  33.64052       4.452055  26.87229       7.665044  104.3603 7.133111 89.01105 14.39874 15.34921       16.06875 
1 1 1 0   14 23 f 36.34124 10.76083  1.729511       3.851438  5.727645       6.403888  -0.5361562     4.820735  42.90620 16.92666 29.77628 13.29174 13.12992       21.52167 
1 1 1 0   14 24 o 44.34457 12.26637  5.639804       3.847711  11.30034       8.967824  4.362642       4.259723  51.66125 20.13402 37.02789 14.01702 14.63336       24.53274 
1 1 1 0   14 25 o 94.98900 7.342635  28.66019       4.171301  28.66019       4.171301  0.000000       0.000000  94.98900 7.342635 ?        ?        ?              ?        
1 1 1 0   15 1  o 175.4386 11.15557  94.36536       11.70478  94.36536       11.70478  0.000000       0.000000  175.4386 11.15557 ?        ?        ?              ?        
1 1 1 0   15 2  o 184.6767 11.41276  104.7064       12.60518  104.7064       12.60518  0.000000       0.000000  184.6767 11.41276 ?        ?        ?              ?        
1 1 1 0   15 3  o 63.77894 9.225411  12.37865       3.518920  12.37865       3.518920  0.000000       0.000000  63.77894 9.225411 ?        ?        ?              ?        
1 1 1 0   15 4  o 70.33610 8.713978  15.03093       3.665566  15.03093       3.665566  0.000000       0.000000  70.33610 8.713978 ?        ?        ?              ?        
1 1 1 0   15 5  o 135.5229 10.66042  56.27134       8.640394  56.27134       8.640394  0.000000       0.000000  135.5229 10.66042 ?        ?        ?              ?        
1 1 1 0   15 6  o 77.80896 8.433070  18.39035       3.924295  18.39035       3.924295  0.000000       0.000000  77.80896 8.433070 ?        ?        ?              ?        
1 1 1 0   15 7  o 27.72464 11.28628  1.005355       2.941220  1.005355       2.941220  0.000000       0.000000  27.72464 11.28628 ?        ?        ?              ?        
1 1 1 0   15 8  o 175.0050 7.987730  92.97148       8.360268  92.97148       8.360268  0.000000       0.000000  175.0050 7.987730 ?        ?        ?              ?        
1 1 1 0   15 9  o 126.8544 7.600469  48.80729       5.766234  48.80729       5.766234  0.000000       0.000000  126.8544 7.600469 ?        ?        ?              ?        
1 1 1 0   15 10 o 116.9460 7.239765  41.44771       5.063560  41.44771       5.063560  0.000000       0.000000  116.9460 7.239765 ?        ?        ?              ?        
1 1 1 0   15 11 o 77.58221 8.265914  18.32829       3.835300  18.32829       3.835300  0.000000       0.000000  77.58221 8.265914 ?        ?        ?              ?        
1 1 1 0   15 12 f 69.32266 8.566515  15.44581       3.296926  14.31163       5.467031  16.09403       4.133046  66.19997 14.23179 72.44536 9.539231 -6.245384      17.13303 
1 1 1 0   15 13 o 135.9037 7.367202  56.90509       5.983476  59.72065       8.650471  54.32231       8.285171  139.1312 10.39606 132.6762 10.44148 6.455017       14.73440 
1 1 1 0   15 14 o 99.48840 8.156754  30.21253       4.853289  30.21253       4.853289  0.000000       0.000000  99.48840 8.156754 ?        ?        ?              ?        
1 1 1 0   15 15 o 91.11967 9.526491  26.48933       5.137241  25.14778       7.708217  27.56139       6.890648  88.59628 14.54763 93.64307 12.30377 -5.046799      19.05298 
1 1 1 0   15 16 o 85.72580 7.874899  23.71771       3.734737  25.19143       4.591521  20.83624       6.420312  90.58328 8.475439 80.86832 13.27491 9.714966       15.74980 
1 1 1 0   15 17 o 40.90402 10.86845  3.707983       4.094629  -3.190181      6.658760  7.902453       5.192364  32.89735 15.05645 48.91069 15.67789 -16.01334      21.73690 
1 1 1 0   15 18 o 31.75237 9.649394  -0.1259556     3.219827  -1.647295      4.041785  2.516503       5.326774  26.44114 11.95531 37.06359 15.14971 -10.62244      19.29879 
1 1 1 0   15 19 o 57.74847 9.099629  9.965820       2.619636  8.948323       2.944018  13.83481       5.740809  52.61801 9.713172 62.87892 15.39049 -10.26091      18.19926 
1 1 1 0   15 20 o 77.66289 7.221238  17.43758       2.811988  16.01454       3.154256  22.94790       6.206930  71.90759 7.334591 83.41817 12.44142 -11.51058      14.44248 
1 1 1 0   15 21 f 30.98102 9.097127  1.411670       2.390225  0.8813359      2.724553  3.183524       4.980058  25.70981 10.70304 36.25224 14.71312 -10.54242      18.19425 
1 1 1 0   15 22 o 36.76759 10.84347  2.680848       3.950287  5.828197       6.208567  0.5400292      5.120458  41.93826 16.62784 31.59691 13.92259 10.34135       21.68694 
1 1 1 0   15 23 o 35.56007 9.458344  3.494403       2.642333  1.958859       3.233178  6.582691       4.585190  29.17862 11.85056 41.94154 14.74467 -12.76292      18.91669 
1 1 1 0   16 0  o 89.21187 12.27238  24.25601       6.547833  24.25601       6.547833  0.000000       0.000000  89.21187 12.27238 ?        ?        ?              ?        
1 1 1 0   16 1  o 37.73761 12.64992  4.222840       3.364029  4.222840       3.364029  0.000000       0.000000  37.73761 12.64992 ?        ?        ?              ?        
1 1 1 0   16 2  o 33.96189 11.97436  3.193149       3.025994  3.193149       3.025994  0.000000       0.000000  33.96189 11.97436 ?        ?        ?              ?        
1 1 1 0   16 3  o 98.60903 8.030313  29.56407       4.735823  29.56407       4.735823  0.000000       0.000000  98.60903 8.030313 ?        ?        ?              ?        
1 1 1 0   16 4  o 240.1465 9.167956  176.2684       13.16725  176.2684       13.16725  0.000000       0.000000  240.1465 9.167956 ?        ?        ?              ?        
1 1 1 0   16 5  o 26.88177 12.05597  -1.569762      4.015818  -1.569762      4.015818  0.000000       0.000000  26.88177 12.05597 ?        ?        ?              ?        
1 1 1 0   16 6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 0   16 7  o 157.6240 7.887121  75.59161       7.435106  75.59161       7.435106  0.000000       0.000000  157.6240 7.887121 ?        ?        ?              ?        
1 1 1 0   16 8  o 120.2496 7.729797  43.98418       5.559017  43.98418       5.559017  0.000000       0.000000  120.2496 7.729797 ?        ?        ?              ?        
1 1 1 0   16 9  o 51.68572 14.51495  8.747688       4.671411  8.747688       4.671411  0.000000       0.000000  51.68572 14.51495 ?        ?        ?              ?        
1 1 1 0   16 10 o 86.44299 12.44499  23.42453       6.433846  23.42453       6.433846  0.000000       0.000000  86.44299 12.44499 ?        ?        ?              ?        
1 1 1 0   16 11 o 32.27531 12.81060  1.973131       3.688902  1.973131       3.688902  0.000000       0.000000  32.27531 12.81060 ?        ?        ?              ?        
1 1 1 0   16 12 o 194.8163 8.618795  116.4666       10.04195  116.4666       10.04195  0.000000       0.000000  194.8163 8.618795 ?        ?        ?              ?        
1 1 1 0   16 13 o 84.16501 9.133502  21.85922       4.597431  21.85922       4.597431  0.000000       0.000000  84.16501 9.133502 ?        ?        ?              ?        
1 1 1 0   16 14 o 78.28088 16.74871  21.07018       7.604185  21.07018       7.604185  0.000000       0.000000  78.28088 16.74871 ?        ?        ?              ?        
1 1 1 0   16 15 o 53.91103 11.49324  9.534413       3.592458  9.534413       3.592458  0.000000       0.000000  53.91103 11.49324 ?        ?        ?              ?        
1 1 1 0   16 16 o 29.63392 8.462793  1.235058       2.416230  -0.6553092     3.477983  2.998551       3.359241  25.81443 11.41935 33.45341 12.49296 -7.638985      16.92559 
1 1 1 0   16 17 f 69.58923 8.969070  13.86253       3.463920  8.537470       4.157956  25.94114       6.262187  49.76468 13.58827 89.41378 11.71050 -39.64911      17.93814 
1 1 1 0   16 18 o 47.93864 9.849604  8.376024       3.012112  9.482914       3.702644  6.210153       5.179361  52.72237 12.01093 43.15491 15.61398 9.567455       19.69921 
1 1 1 0   16 19 o 110.3855 7.009686  38.34995       4.358508  36.10602       5.281468  43.14094       7.717256  106.7838 8.269951 113.9872 11.32037 -7.203369      14.01937 
1 1 1 0   16 20 o 94.61746 7.573122  28.59556       4.191502  23.58587       5.306760  36.90422       6.834228  84.22906 10.53468 105.0059 10.88252 -20.77681      15.14624 
1 1 1 0   16 21 o 69.30052 8.804935  17.08852       3.569674  16.23892       5.053365  17.93470       5.043213  66.67902 13.13928 71.92202 11.72463 -5.243004      17.60987 
1 1 1 0   17 1  o 161.6250 7.946281  79.66557       7.681020  79.66557       7.681020  0.000000       0.000000  161.6250 7.946281 ?        ?        ?              ?        
1 1 1 0   17 2  f 99.16704 8.168069  30.02855       4.844322  30.02855       4.844322  0.000000       0.000000  99.16704 8.168069 ?        ?        ?              ?        
1 1 1 0   17 3  o 73.76477 9.844707  16.77724       4.343082  16.77724       4.343082  0.000000       0.000000  73.76477 9.844707 ?        ?        ?              ?        
1 1 1 0   17 4  o 120.3436 7.986767  44.21077       5.748312  44.21077       5.748312  0.000000       0.000000  120.3436 7.986767 ?        ?        ?              ?        
1 1 1 0   17 5  o 95.86566 8.443222  28.13867       4.840805  28.13867       4.840805  0.000000       0.000000  95.86566 8.443222 ?        ?        ?              ?        
1 1 1 0   17 6  o 53.81619 17.47829  9.546149       6.437994  9.546149       6.437994  0.000000       0.000000  53.81619 17.47829 ?        ?        ?              ?        
1 1 1 0   17 7  o 101.7589 11.95776  32.56140       7.277267  32.56140       7.277267  0.000000       0.000000  101.7589 11.95776 ?        ?        ?              ?        
1 1 1 0   17 8  o 109.9027 13.35117  38.55949       8.775540  38.55949       8.775540  0.000000       0.000000  109.9027 13.35117 ?        ?        ?              ?        
1 1 1 0   17 9  o 98.73717 13.57336  31.31329       8.015200  31.31329       8.015200  0.000000       0.000000  98.73717 13.57336 ?        ?        ?              ?        
1 1 1 0   17 10 o 38.80202 12.95025  4.678622       3.525505  4.678622       3.525505  0.000000       0.000000  38.80202 12.95025 ?        ?        ?              ?        
1 1 1 0   17 11 o 60.57796 14.51022  12.47122       5.187736  12.47122       5.187736  0.000000       0.000000  60.57796 14.51022 ?        ?        ?              ?        
1 1 1 0   17 12 o 137.6196 12.91064  61.48722       10.62611  61.48722       10.62611  0.000000       0.000000  137.6196 12.91064 ?        ?        ?              ?        
1 1 1 0   17 13 o 44.40130 12.67218  6.630481       3.530937  6.630481       3.530937  0.000000       0.000000  44.40130 12.67218 ?        ?        ?              ?        
1 1 1 0   17 14 o 102.8341 14.34128  35.82525       8.820061  35.82525       8.820061  0.000000       0.000000  102.8341 14.34128 ?        ?        ?              ?        
1 1 1 0   17 15 o 31.06353 14.22057  -2.060570      5.944870  -2.060570      5.944870  0.000000       0.000000  31.06353 14.22057 ?        ?        ?              ?        
1 1 1 0   17 16 o 38.32390 15.92145  3.494735       6.011306  3.494735       6.011306  0.000000       0.000000  38.32390 15.92145 ?        ?        ?              ?        
1 1 1 0   17 17 o 26.13411 11.45978  0.5491780E-01  3.431717  0.5491780E-01  3.431717  0.000000       0.000000  26.13411 11.45978 ?        ?        ?              ?        
1 1 1 0   17 18 o 44.15439 14.54074  7.377033       4.450074  7.377033       4.450074  0.000000       0.000000  44.15439 14.54074 ?        ?        ?              ?        
1 1 1 0   18 0  o 168.8122 11.59790  87.77142       11.70926  87.77142       11.70926  0.000000       0.000000  168.8122 11.59790 ?        ?        ?              ?        
1 1 1 0   18 1  o 41.37022 12.21503  5.579431       3.230723  5.579431       3.230723  0.000000       0.000000  41.37022 12.21503 ?        ?        ?              ?        
1 1 1 0   18 2  o 38.75159 13.96568  4.372639       4.137655  4.372639       4.137655  0.000000       0.000000  38.75159 13.96568 ?        ?        ?              ?        
1 1 1 0   18 3  o 47.54436 13.72003  7.552919       4.117676  7.552919       4.117676  0.000000       0.000000  47.54436 13.72003 ?        ?        ?              ?        
1 1 1 0   18 4  o 33.44191 12.10234  3.128743       3.111877  3.128743       3.111877  0.000000       0.000000  33.44191 12.10234 ?        ?        ?              ?        
1 1 1 0   18 5  o 56.65704 12.31301  10.65030       4.053034  10.65030       4.053034  0.000000       0.000000  56.65704 12.31301 ?        ?        ?              ?        
1 1 1 0   18 6  o 59.34966 12.74413  11.76875       4.388409  11.76875       4.388409  0.000000       0.000000  59.34966 12.74413 ?        ?        ?              ?        
1 1 1 0   18 7  f 46.40096 13.69437  7.278608       4.061434  7.278608       4.061434  0.000000       0.000000  46.40096 13.69437 ?        ?        ?              ?        
1 1 1 0   18 8  o 115.7705 8.754578  41.86314       6.061491  41.86314       6.061491  0.000000       0.000000  115.7705 8.754578 ?        ?        ?              ?        
1 1 1 0   18 9  o 56.77821 12.23981  10.86628       4.033869  10.86628       4.033869  0.000000       0.000000  56.77821 12.23981 ?        ?        ?              ?        
1 1 1 0   18 10 o 30.88157 12.91731  1.346017       3.995351  1.346017       3.995351  0.000000       0.000000  30.88157 12.91731 ?        ?        ?              ?        
1 1 1 0   18 11 o 107.2604 13.68706  39.27153       8.780027  39.27153       8.780027  0.000000       0.000000  107.2604 13.68706 ?        ?        ?              ?        
1 1 1 0   18 12 o 47.38620 17.07421  8.246047       6.184318  8.246047       6.184318  0.000000       0.000000  47.38620 17.07421 ?        ?        ?              ?        
1 1 1 0   18 13 o 69.76114 15.75306  18.33443       6.416961  18.33443       6.416961  0.000000       0.000000  69.76114 15.75306 ?        ?        ?              ?        
1 1 1 0   18 14 o 35.30125 13.10927  4.005026       3.688669  4.005026       3.688669  0.000000       0.000000  35.30125 13.10927 ?        ?        ?              ?        
1 1 1 0   18 15 o 55.28841 14.81185  11.83075       4.996336  11.83075       4.996336  0.000000       0.000000  55.28841 14.81185 ?        ?        ?              ?        
1 1 1 0   19 1  o 50.51481 16.52773  9.342204       5.752819  9.342204       5.752819  0.000000       0.000000  50.51481 16.52773 ?        ?        ?              ?        
1 1 1 0   19 2  o 39.18732 12.99804  5.128493       3.553562  5.128493       3.553562  0.000000       0.000000  39.18732 12.99804 ?        ?        ?              ?        
1 1 1 0   19 3  o 84.74253 9.044828  22.81656       4.584036  22.81656       4.584036  0.000000       0.000000  84.74253 9.044828 ?        ?        ?              ?        
1 1 1 0   19 4  o 47.87993 12.10650  7.915542       3.468784  7.915542       3.468784  0.000000       0.000000  47.87993 12.10650 ?        ?        ?              ?        
1 1 1 0   19 5  o 49.83046 12.50360  8.666343       3.720212  8.666343       3.720212  0.000000       0.000000  49.83046 12.50360 ?        ?        ?              ?        
1 1 1 0   19 6  o 74.26926 9.377209  17.74178       4.165134  17.74178       4.165134  0.000000       0.000000  74.26926 9.377209 ?        ?        ?              ?        
1 1 1 0   19 7  o 49.69725 12.56156  8.732975       3.735389  8.732975       3.735389  0.000000       0.000000  49.69725 12.56156 ?        ?        ?              ?        
1 1 1 0   19 8  o 44.93319 12.65890  7.210436       3.547230  7.210436       3.547230  0.000000       0.000000  44.93319 12.65890 ?        ?        ?              ?        
1 1 1 0   19 9  o 31.03715 11.58308  2.867399       2.886822  2.867399       2.886822  0.000000       0.000000  31.03715 11.58308 ?        ?        ?              ?        
1 1 1 0   19 10 o 45.37604 13.61298  7.668773       3.988321  7.668773       3.988321  0.000000       0.000000  45.37604 13.61298 ?        ?        ?              ?        
1 1 1 0   19 11 o 38.27324 16.07042  4.315578       6.220806  4.315578       6.220806  0.000000       0.000000  38.27324 16.07042 ?        ?        ?              ?        
1 1 1 0   20 0  f 82.76888 13.54579  22.69590       6.705295  22.69590       6.705295  0.000000       0.000000  82.76888 13.54579 ?        ?        ?              ?        
1 1 1 0   20 1  o 59.25590 12.18367  12.60608       4.173520  12.60608       4.173520  0.000000       0.000000  59.25590 12.18367 ?        ?        ?              ?        
1 1 1 1   0  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   0  1  f 261.7928 12.57473  208.3809       19.47346  202.0884       27.43981  214.7657       27.64054  257.7023 18.00585 265.8834 17.55805 -0.000000      0.000000 
1 1 1 1   0  2  o 154.0543 8.904336  72.48653       8.076316  70.81277       11.38383  74.18272       11.45982  152.1979 12.71038 155.9107 12.47377 -0.000000      0.000000 
1 1 1 1   0  3  f 83.45996 8.920204  21.54972       4.324214  21.54972       4.324214  0.000000       0.000000  83.45996 8.920204 83.45996 8.920204 -0.000000      0.000000 
1 1 1 1   0  4  o 468.1280 14.43515  662.1053       40.22303  681.0992       56.77705  642.9677       56.99147  474.9865 20.06836 461.2696 20.75463 -0.000000      0.000000 
1 1 1 1   0  5  o 211.7701 8.246775  135.9501       10.33211  147.4084       14.50619  124.1519       14.71977  221.0536 11.03534 202.4865 12.25800 -0.000000      0.000000 
1 1 1 1   0  6  o 323.0873 10.69791  315.0797       20.56725  315.1330       28.97308  315.0255       29.20124  323.1273 15.06715 323.0473 15.19086 -0.000000      0.000000 
1 1 1 1   0  7  o 881.6105 25.98755  2382.594       136.3617  2271.193       192.6825  2494.370       193.0069  860.3529 37.61076 902.8682 35.87257 -0.000000      0.000000 
1 1 1 1   0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   0  9  o 268.5588 9.474833  218.2838       15.11250  227.4741       21.20284  208.7938       21.54590  274.4424 12.98427 262.6753 13.80212 -0.000000      0.000000 
1 1 1 1   0  10 o 67.64503 6.855433  14.49400       2.597381  13.26866       3.586463  15.84556       3.766662  64.32520 10.05542 70.96487 9.320756 -0.000000      0.000000 
1 1 1 1   0  11 o 244.9568 8.926084  181.3618       12.99404  177.8639       18.12680  185.0591       18.63650  242.5197 12.57481 247.3939 12.67178 -0.000000      0.000000 
1 1 1 1   0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   0  14 o 290.1219 14.38205  254.2737       24.81456  0.000000       0.000000  254.2737       24.81456  290.1219 14.38205 290.1219 14.38205 -0.000000      0.000000 
1 1 1 1   0  15 o 770.1462 22.74376  1805.507       104.3353  1779.530       147.1242  1831.789       147.9842  764.4836 32.31002 775.8087 32.01837 -0.000000      0.000000 
1 1 1 1   0  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   0  17 o 114.5677 9.500225  40.10575       6.406444  40.10575       6.406444  0.000000       0.000000  114.5677 9.500225 114.5677 9.500225 -0.000000      0.000000 
1 1 1 1   0  18 f 100.5478 7.995255  31.30713       4.636325  29.99814       6.259905  32.89764       6.900279  98.24633 11.00852 102.8494 11.59779 -0.000000      0.000000 
1 1 1 1   0  19 o 93.27981 8.767547  26.85882       4.586248  23.13137       5.983445  32.16774       7.140835  85.16763 12.54574 101.3920 12.25088 -0.000000      0.000000 
1 1 1 1   0  20 o 586.7733 25.60704  1055.704       89.47259  0.000000       0.000000  1055.704       89.47259  586.7733 25.60704 586.7733 25.60704 -0.000000      0.000000 
1 1 1 1   0  21 o 232.2309 12.54663  163.6139       17.30960  163.6139       17.30960  0.000000       0.000000  232.2309 12.54663 232.2309 12.54663 -0.000000      0.000000 
1 1 1 1   0  22 o 402.2102 18.19225  494.1168       43.55702  494.1168       43.55702  0.000000       0.000000  402.2102 18.19225 402.2102 18.19225 -0.000000      0.000000 
1 1 1 1   0  23 o 122.1959 8.308807  46.17753       5.893294  45.87982       7.846326  46.56285       8.926526  122.0060 10.95643 122.3858 12.49407 -0.000000      0.000000 
1 1 1 1   0  24 f 288.3412 14.32095  254.0291       24.55695  254.0291       24.55695  0.000000       0.000000  288.3412 14.32095 288.3412 14.32095 -0.000000      0.000000 
1 1 1 1   0  25 o 121.5231 10.57322  45.55332       7.550627  45.55332       7.550627  0.000000       0.000000  121.5231 10.57322 121.5231 10.57322 -0.000000      0.000000 
1 1 1 1   0  26 o 83.92098 11.25667  22.40250       5.364303  22.40250       5.364303  0.000000       0.000000  83.92098 11.25667 83.92098 11.25667 -0.000000      0.000000 
1 1 1 1   0  27 o 167.6154 13.54500  87.31009       13.37412  0.000000       0.000000  87.31009       13.37412  167.6154 13.54500 167.6154 13.54500 -0.000000      0.000000 
1 1 1 1   0  28 o 66.15043 19.86991  16.67254       6.850764  0.000000       0.000000  16.67254       6.850764  66.15043 19.86991 66.15043 19.86991 -0.000000      0.000000 
1 1 1 1   0  29 o 130.3288 10.48621  52.53677       8.051715  52.53677       8.051715  0.000000       0.000000  130.3288 10.48621 130.3288 10.48621 -0.000000      0.000000 
1 1 1 1   0  30 o 111.7003 11.20312  39.14194       7.311438  39.14194       7.311438  0.000000       0.000000  111.7003 11.20312 111.7003 11.20312 -0.000000      0.000000 
1 1 1 1   0  31 o 97.27934 21.02723  33.82143       10.72959  0.000000       0.000000  33.82143       10.72959  97.27934 21.02723 97.27934 21.02723 -0.000000      0.000000 
1 1 1 1   0  32 o 89.09077 14.36571  33.17618       5.603501  37.78597       6.622138  21.55340       10.51508  109.6270 10.30984 68.55453 26.81795 -0.000000      0.000000 
1 1 1 1   0  33 f 27.03396 11.68076  2.414974       3.667032  4.003776       4.240821  -2.293592      7.300613  29.39947 16.33335 24.66845 16.70275 -0.000000      0.000000 
1 1 1 1   0  34 o 65.69853 14.36896  19.48950       4.919281  21.13121       5.846739  15.51073       9.102081  78.11057 13.80167 53.28651 25.20679 -0.000000      0.000000 
1 1 1 1   0  35 o 20.18419 9.689775  -0.4581897     2.817386  -0.3622367E-03 3.101161  -2.621936      6.741810  17.87614 11.70081 22.49224 15.44856 -0.000000      0.000000 
1 1 1 1   1  0  o 262.4707 9.013667  207.0595       14.10830  189.1127       19.96258  224.9689       19.94175  251.0492 13.29571 273.8922 12.17411 -22.84303      18.02733 
1 1 1 1   1  1  o 156.0517 6.737492  72.95502       6.287514  72.05882       8.904867  73.84603       8.878966  155.0938 9.600339 157.0096 9.455617 -1.915771      13.47498 
1 1 1 1   1  2  o 123.2919 5.816327  45.59266       4.212397  45.10638       6.591738  45.92833       5.476534  122.7194 8.981322 123.8644 7.392866 -1.145004      11.63265 
1 1 1 1   1  3  f 177.8971 10.17469  89.68530       8.560583  86.52536       9.460270  103.9683       20.11285  169.9530 9.307399 185.8411 18.09612 -15.88811      20.34938 
1 1 1 1   1  4  o 296.2768 9.833530  263.6211       17.42124  258.6406       24.67800  268.5689       24.59692  293.4732 14.06032 299.0804 13.75139 -5.607178      19.66706 
1 1 1 1   1  5  o 496.1544 12.13407  741.1545       36.00545  739.1833       50.84452  743.1372       50.99461  495.4932 17.15774 496.8156 17.16259 -1.322418      24.26814 
1 1 1 1   1  6  o 248.1373 6.994990  184.5906       10.38064  184.8172       14.66897  184.3633       14.69194  248.2907 9.878544 247.9839 9.906256 0.3068237      13.98998 
1 1 1 1   1  7  o 737.4890 16.52396  1657.170       72.12281  1681.549       95.79470  1625.266       109.5846  744.6833 21.50916 730.2947 25.09026 14.38855       33.04792 
1 1 1 1   1  8  o 533.1638 16.11776  865.9819       51.36739  900.0349       72.80525  832.2281       72.48471  543.7745 22.38709 522.5531 23.19368 21.22144       32.23552 
1 1 1 1   1  9  o 184.8300 8.315973  102.4375       9.192460  0.000000       0.000000  102.4375       9.192460  ?        ?        184.8300 8.315973 ?              ?        
1 1 1 1   1  10 o 347.8359 11.20611  365.5942       23.30699  375.8591       33.11745  355.5209       32.80685  352.7070 15.69989 342.9649 15.99442 9.742035       22.41223 
1 1 1 1   1  11 o 124.9383 9.262543  46.84323       6.921052  0.000000       0.000000  46.84323       6.921052  ?        ?        124.9383 9.262543 ?              ?        
1 1 1 1   1  12 o 468.0784 17.32269  665.5173       46.28413  655.0040       57.28677  685.2809       78.54510  464.3001 20.63047 471.8566 27.83317 -7.556519      34.64537 
1 1 1 1   1  13 o 322.9925 11.56710  316.0682       18.35198  317.1392       20.73920  312.2030       39.39938  325.0605 10.66797 320.9246 20.52769 4.135864       23.13420 
1 1 1 1   1  14 o 757.7677 22.49048  1764.803       101.9251  1767.101       144.2300  1762.510       144.0577  758.2617 31.80463 757.2738 31.80807 0.9878540      44.98097 
1 1 1 1   1  15 o 422.0177 9.907178  532.9985       24.84717  516.8992       33.10922  553.7558       37.59509  414.8466 13.34490 429.1888 14.64659 -14.34225      19.81436 
1 1 1 1   1  16 o 248.4887 8.993383  185.2735       13.36003  191.7699       19.19439  179.1684       18.60717  252.7122 12.69994 244.2651 12.73716 8.447113       17.98677 
1 1 1 1   1  17 o 287.4709 7.488892  249.3071       12.75837  259.2998       17.14039  236.8921       19.10522  294.0410 9.746902 280.9008 11.37242 13.14017       14.97778 
1 1 1 1   1  18 o 117.2500 6.474264  41.59047       4.377617  39.90729       7.140730  42.60396       5.540974  115.2795 10.35725 119.2204 7.771218 -3.940948      12.94853 
1 1 1 1   1  19 o 139.0512 6.750247  59.27814       5.409079  53.20741       8.661448  63.15944       6.925621  133.0001 10.88911 145.1024 7.980641 -12.10236      13.50049 
1 1 1 1   1  20 f 33.11252 8.029333  2.933441       1.992034  4.155237       2.675825  1.414464       2.983555  37.00205 11.16150 29.22298 11.54563 7.779064       16.05867 
1 1 1 1   1  21 o 431.4203 10.34377  568.1435       26.41186  585.3179       35.24686  546.1508       39.88585  439.4383 13.41147 423.4023 15.75141 16.03598       20.68754 
1 1 1 1   1  22 o 134.6656 7.784182  51.12037       5.396883  47.85150       6.131167  62.36808       11.37303  126.1051 8.129508 143.2261 13.27724 -17.12098      15.56836 
1 1 1 1   1  23 o 274.5537 13.72075  230.4250       22.52950  0.000000       0.000000  230.4250       22.52950  ?        ?        274.5537 13.72075 ?              ?        
1 1 1 1   1  24 f 170.9447 6.934720  87.40607       6.957952  94.61449       11.12538  82.77527       8.917086  176.4750 10.54109 165.4144 9.013704 11.06061       13.86944 
1 1 1 1   1  25 o 128.1543 8.040029  46.56730       5.245027  43.57809       5.929650  57.31620       11.24433  120.0310 8.260178 136.2777 13.79629 -16.24670      16.08006 
1 1 1 1   1  26 o 113.3559 8.169888  38.92461       5.538682  38.92461       5.538682  0.000000       0.000000  113.3559 8.169888 ?        ?        ?              ?        
1 1 1 1   1  27 o 91.99988 6.909469  26.10096       3.739646  27.48663       4.950280  24.25894       5.707498  95.07037 8.706394 88.92939 10.73134 6.140976       13.81894 
1 1 1 1   1  28 o 133.0627 7.953840  52.05294       6.177224  69.03457       10.11221  41.94375       7.802158  149.5316 11.30751 116.5939 11.18904 32.93774       15.90768 
1 1 1 1   1  29 o 186.6035 8.946413  108.3672       9.816297  111.5363       15.42889  106.2120       12.72363  188.1799 13.70930 185.0271 11.49819 3.152802       17.89283 
1 1 1 1   1  30 o 131.9385 10.60561  53.95090       8.368617  0.000000       0.000000  53.95090       8.368617  ?        ?        131.9385 10.60561 ?              ?        
1 1 1 1   1  31 f 31.67584 9.077998  1.545979       2.676477  2.470600       3.991209  0.7904029      3.607960  34.06261 13.38674 29.28907 12.26521 4.773542       18.15600 
1 1 1 1   1  32 o 63.18534 11.58242  15.92625       4.029815  17.54935       4.388783  7.204195       10.17377  74.83235 9.806371 51.53832 20.98677 23.29403       23.16483 
1 1 1 1   1  33 o 96.25397 6.801353  29.78683       3.853909  33.10897       5.239315  25.87009       5.688904  102.7780 8.523701 89.72998 10.60095 13.04798       13.60271 
1 1 1 1   1  34 f 68.82818 12.13771  13.42887       3.631197  11.40605       3.876425  27.91611       10.37398  57.59101 11.65468 80.06535 21.29471 -22.47433      24.27542 
1 1 1 1   1  35 o 149.4301 7.660236  76.74463       6.668606  69.83752       10.28926  81.74738       8.756694  141.1891 12.18531 157.6711 9.286281 -16.48203      15.32047 
1 1 1 1   2  0  o 313.4774 10.08290  295.0728       18.90059  301.8253       26.81117  288.4020       26.64850  317.0533 14.13960 309.9014 14.37815 7.151947       20.16580 
1 1 1 1   2  1  o 414.8684 12.73856  518.2726       31.59480  502.6573       44.71992  533.8349       44.64376  408.5832 18.30097 421.1536 17.72449 -12.57043      25.47711 
1 1 1 1   2  2  o 357.6887 11.26983  384.7227       24.10087  373.8484       34.09639  395.5810       34.07118  352.6084 16.16849 362.7690 15.70402 -10.16058      22.53966 
1 1 1 1   2  3  o 251.5868 7.982148  189.2565       11.97524  183.0815       16.22275  196.6501       17.75138  247.1096 10.97712 256.0640 11.59144 -8.954346      15.96430 
1 1 1 1   2  4  o 617.9495 17.88705  1156.901       66.00359  1194.053       96.59429  1124.362       90.39967  627.0723 25.75654 608.8267 24.82715 18.24561       35.77411 
1 1 1 1   2  5  o 658.0016 20.57812  1323.582       80.78486  1335.045       110.7784  1310.561       118.0633  661.5659 27.99857 654.4373 30.16481 7.128601       41.15623 
1 1 1 1   2  6  o 856.9437 25.94458  2281.990       132.8871  2194.247       187.9590  2369.680       187.9023  839.8234 37.42217 874.0641 35.94534 -34.24066      51.88917 
1 1 1 1   2  7  o 624.5286 23.50138  1211.917       80.77541  1203.407       145.4260  1215.715       97.13758  618.4594 39.31739 630.5977 25.75661 -12.13824      47.00277 
1 1 1 1   2  8  o 688.3156 27.33312  1578.311       100.1863  1294.956       179.2790  1706.983       120.8108  631.4705 47.47118 745.1605 27.10876 -113.6900      54.66624 
1 1 1 1   2  9  o 225.1154 14.33500  161.4995       14.81396  166.0707       16.49632  142.4550       33.67094  234.9926 11.73780 215.2383 26.15709 19.75433       28.67001 
1 1 1 1   2  10 o 30.20584 7.541858  2.136327       1.649505  1.473451       2.044384  3.372821       2.792172  25.89556 9.731133 34.51613 11.52491 -8.620577      15.08372 
1 1 1 1   2  11 o 123.8147 5.047816  45.85253       3.719447  45.13226       4.999528  46.74532       5.566163  122.7390 6.810831 124.8903 7.452137 -2.151314      10.09563 
1 1 1 1   2  12 o 96.37170 4.926950  27.32181       2.809520  22.59368       3.721179  33.59030       4.284664  86.84369 7.164666 105.8997 6.765122 -19.05603      9.853899 
1 1 1 1   2  13 o 427.6336 12.10269  552.0042       30.22104  550.3380       48.20826  553.0829       38.78910  426.6895 18.89136 428.5777 15.13331 -1.888153      24.20538 
1 1 1 1   2  14 o 41.78260 8.074111  5.537732       1.823151  5.838501       2.035530  4.317816       4.099452  43.44766 8.132574 40.11755 13.95085 3.330112       16.14822 
1 1 1 1   2  15 o 820.5209 20.65756  2034.603       96.04781  1990.125       117.7392  2123.082       166.0635  809.8755 24.30841 831.1663 33.40720 -21.29071      41.31512 
1 1 1 1   2  16 o 183.1094 7.709015  100.3468       8.419242  111.3138       12.20589  90.39320       11.62831  192.6471 10.59402 173.5717 11.20189 19.07542       15.41803 
1 1 1 1   2  17 o 378.1418 10.91153  428.2756       24.11904  443.3692       38.70787  418.6961       30.83728  383.2642 16.88709 373.0195 13.82287 10.24469       21.82305 
1 1 1 1   2  18 o 111.4596 6.727466  36.69996       4.250115  39.12395       7.391371  35.50261       5.194812  114.1032 10.83131 108.8160 7.982351 5.287193       13.45493 
1 1 1 1   2  19 o 236.5153 6.724648  168.1371       9.466810  168.7648       12.79353  167.3773       14.07408  237.0591 9.023759 235.9715 9.972732 1.087646       13.44930 
1 1 1 1   2  20 o 413.8845 9.906179  515.5247       24.37512  491.0292       32.45062  547.2400       36.92433  402.8690 13.46830 424.9001 14.53046 -22.03113      19.81236 
1 1 1 1   2  21 o 253.9328 8.477942  196.1321       12.57422  189.6676       19.87560  200.4461       16.23650  250.0961 13.28823 257.7694 10.53209 -7.673340      16.95588 
1 1 1 1   2  22 o 338.7562 8.565410  348.6874       17.21364  352.4944       23.01139  343.8505       25.93807  341.1835 11.27739 336.3289 12.89517 4.854584       17.13082 
1 1 1 1   2  23 o 50.18130 11.15412  7.938158       3.260741  7.938158       3.260741  0.000000       0.000000  50.18130 11.15412 ?        ?        ?              ?        
1 1 1 1   2  24 o 81.35173 8.576018  21.23468       3.828757  29.79872       5.451917  12.90068       5.378197  99.20554 9.188973 63.49791 14.48292 35.70763       17.15204 
1 1 1 1   2  25 o 114.8056 6.020905  39.66986       4.112749  37.70054       5.493755  42.18071       6.203275  111.6306 8.228865 117.9806 8.791527 -6.349998      12.04181 
1 1 1 1   2  26 f 78.66989 6.637792  18.52340       3.066430  14.14117       4.084692  24.18223       4.641683  68.08556 10.03132 89.25421 8.695618 -21.16865      13.27558 
1 1 1 1   2  27 o 135.4446 6.110752  55.31842       4.926766  48.93488       6.646157  63.10538       7.340467  126.8127 8.763178 144.0765 8.518913 -17.26382      12.22150 
1 1 1 1   2  28 o 318.2032 9.489777  313.4725       17.25751  305.3379       21.36152  328.7582       29.28232  314.3321 11.36311 322.0744 15.20208 -7.742249      18.97955 
1 1 1 1   2  29 o 217.8781 6.847284  146.7225       8.836914  154.1016       11.90746  137.6759       13.18444  224.4774 8.869520 211.2787 10.43421 13.19867       13.69457 
1 1 1 1   2  30 o 93.12499 7.730573  26.97128       4.295162  29.34768       6.124832  24.67175       6.024952  97.29256 10.52612 88.95742 11.32466 8.335144       15.46115 
1 1 1 1   2  31 f 127.7127 10.79834  51.07649       8.247785  0.000000       0.000000  51.07649       8.247785  ?        ?        127.7127 10.79834 ?              ?        
1 1 1 1   2  32 o 189.3407 9.347892  120.1416       9.810614  106.3252       16.72246  127.3927       12.11450  177.4964 15.75304 201.1851 10.06847 -23.68877      18.69578 
1 1 1 1   2  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   2  34 o 78.89731 7.547609  20.30320       3.536112  23.33063       5.396189  18.02479       4.681294  83.92483 10.75104 73.86978 10.59626 10.05505       15.09522 
1 1 1 1   3  0  o 262.9527 8.830870  207.6208       13.87015  220.4429       19.67428  194.9513       19.55694  271.0547 12.13656 254.8507 12.83125 16.20398       17.66174 
1 1 1 1   3  1  o 283.6271 9.357961  241.5582       15.87242  239.7685       22.52887  243.3221       22.36600  282.5754 13.33088 284.6788 13.13672 -2.103394      18.71592 
1 1 1 1   3  2  o 431.0042 13.14827  560.1183       33.89170  562.4096       48.03588  557.8472       47.82502  431.8813 18.59752 430.1271 18.59140 1.754181       26.29654 
1 1 1 1   3  3  o 230.0150 7.907529  157.2632       10.79273  187.9299       16.04983  131.9492       14.58199  250.3277 10.72050 209.7023 11.62699 40.62535       15.81506 
1 1 1 1   3  4  o 515.2072 15.47589  804.2076       47.67765  822.2047       67.53783  786.3287       67.31547  521.0177 21.67446 509.3967 22.09594 11.62097       30.95178 
1 1 1 1   3  5  o 307.0875 18.75285  291.4705       24.20497  283.1212       62.83309  292.9255       26.22929  302.1380 34.77256 312.0370 14.05511 -9.898987      37.50570 
1 1 1 1   3  6  o 198.7833 12.36245  116.2772       11.72902  124.6899       26.70156  114.2659       13.05606  202.5089 22.04683 195.0577 11.19187 7.451218       24.72490 
1 1 1 1   3  7  o 281.9413 16.36241  240.1382       27.59003  240.1382       27.59003  0.000000       0.000000  281.9413 16.36241 ?        ?        ?              ?        
1 1 1 1   3  8  o 221.5133 10.34756  147.3760       13.70832  147.3760       13.70832  0.000000       0.000000  221.5133 10.34756 ?        ?        ?              ?        
1 1 1 1   3  9  o 264.9221 9.163313  211.3464       14.50983  221.2029       20.65528  201.7441       20.38735  271.0505 12.74191 258.7936 13.17228 12.25693       18.32663 
1 1 1 1   3  10 o 284.4397 9.012805  242.9132       15.24281  237.9487       20.39094  249.2008       22.94808  281.2438 12.12294 287.6357 13.34005 -6.391846      18.02561 
1 1 1 1   3  11 o 73.08508 6.545656  15.95116       2.830130  19.44938       4.156789  12.92833       3.864041  80.53624 8.630190 65.63393 9.843896 14.90231       13.09131 
1 1 1 1   3  12 o 433.3080 13.03835  566.6078       33.70667  582.3520       49.68788  553.1862       45.87676  438.7438 18.93621 427.8722 17.92802 10.87161       26.07670 
1 1 1 1   3  13 o 465.0362 12.33268  650.6132       32.48503  647.2677       39.93899  657.1528       55.84001  463.9011 14.39546 466.1714 20.02874 -2.270264      24.66535 
1 1 1 1   3  14 o 149.9317 6.781819  68.17639       5.928251  63.52858       9.322432  71.33196       7.681457  145.5480 10.70968 154.3154 8.323157 -8.767365      13.56364 
1 1 1 1   3  15 o 296.0765 14.34793  263.5077       25.40618  263.5077       25.40618  0.000000       0.000000  296.0765 14.34793 ?        ?        ?              ?        
1 1 1 1   3  16 o 220.6544 7.156971  144.6139       9.040751  141.2675       11.19999  150.8722       15.31647  217.1162 8.625396 224.1927 11.42329 -7.076492      14.31394 
1 1 1 1   3  17 o 241.1842 7.497314  171.2384       10.38758  162.9697       12.85810  186.7743       17.62489  233.0872 9.223848 249.2812 11.82199 -16.19402      14.99463 
1 1 1 1   3  18 o 227.3883 12.11235  155.6658       16.47186  0.000000       0.000000  155.6658       16.47186  ?        ?        227.3883 12.11235 ?              ?        
1 1 1 1   3  19 o 149.2591 10.57143  67.04435       9.436714  0.000000       0.000000  67.04435       9.436714  ?        ?        149.2591 10.57143 ?              ?        
1 1 1 1   3  20 o 361.7761 14.23666  391.7484       29.41458  368.0598       36.09121  438.6110       50.76281  347.1911 17.38147 376.3611 22.55249 -29.17001      28.47333 
1 1 1 1   3  21 o 254.8942 10.98748  201.4768       13.18669  203.5582       14.72507  193.0477       29.63247  259.9042 9.473222 249.8842 19.82818 10.02000       21.97495 
1 1 1 1   3  22 o 202.5240 6.535267  125.3742       7.781661  134.6310       10.35312  113.3538       11.79771  211.4258 8.187794 193.6221 10.18818 17.80379       13.07053 
1 1 1 1   3  23 o 149.7162 7.655239  68.65373       6.536447  66.02245       10.92616  70.12031       8.157119  147.1031 12.41936 152.3294 8.953789 -5.226212      15.31048 
1 1 1 1   3  24 o 211.7459 6.585965  136.3994       8.260987  139.9206       11.03763  131.9150       12.45618  215.0787 8.580886 208.4131 9.993403 6.665604       13.17193 
1 1 1 1   3  25 o 50.58867 9.078958  7.952908       2.667904  7.330937       3.327085  9.073160       4.465165  47.98911 11.69852 53.18823 13.88721 -5.199123      18.15792 
1 1 1 1   3  26 o 166.0017 6.111410  83.70737       6.030368  83.88619       8.101213  83.48514       9.030766  166.3435 8.143253 165.6600 9.115084 0.6835175      12.22282 
1 1 1 1   3  27 o 172.1116 8.593328  92.51389       8.711611  86.02246       13.22845  97.48512       11.57634  166.1485 13.31270 178.0748 10.86982 -11.92636      17.18666 
1 1 1 1   3  28 o 53.91620 8.474376  7.688921       2.777856  3.606358       3.393546  15.97992       4.836048  35.93413 12.67957 71.89828 11.24672 -35.96415      16.94875 
1 1 1 1   3  29 o 41.29528 9.010661  5.294744       2.371310  5.145967       2.939734  5.571858       4.012086  40.19150 11.59105 42.39907 13.79911 -2.207573      18.02132 
1 1 1 1   3  30 f 210.9089 6.817359  135.4431       8.538293  121.1032       11.29583  154.5573       13.04134  198.1373 9.532470 223.6806 9.748720 -25.54335      13.63472 
1 1 1 1   3  31 o 227.7072 8.890998  168.5897       11.83970  140.8791       17.55120  191.7298       16.03858  208.3681 14.08411 247.0462 10.85529 -38.67801      17.78200 
1 1 1 1   3  32 o 35.44503 13.11987  3.518632       3.688687  3.518632       3.688687  0.000000       0.000000  35.44503 13.11987 ?        ?        ?              ?        
1 1 1 1   3  33 o 92.18970 8.770316  26.87093       4.835529  26.87093       4.835529  0.000000       0.000000  92.18970 8.770316 ?        ?        ?              ?        
1 1 1 1   3  34 o 55.61277 8.876608  11.08526       2.848525  11.53725       3.699526  10.42712       4.464213  58.01962 11.06550 53.20591 13.88277 4.813713       17.75322 
1 1 1 1   4  0  o 466.5261 14.07724  658.3262       39.27681  657.4142       55.63596  659.2324       55.45609  466.1916 19.95469 466.8606 19.86167 -0.6690369     28.15449 
1 1 1 1   4  1  o 348.2698 11.00681  365.6044       22.89860  345.8891       32.43013  385.2068       32.33710  338.8279 16.00380 357.7118 15.11547 -18.88388      22.01361 
1 1 1 1   4  2  o 267.8604 12.70854  215.6275       20.35872  0.000000       0.000000  215.6275       20.35872  ?        ?        267.8604 12.70854 ?              ?        
1 1 1 1   4  3  o 366.1489 16.20618  404.3342       35.48826  0.000000       0.000000  404.3342       35.48826  ?        ?        366.1489 16.20618 ?              ?        
1 1 1 1   4  4  o 404.4420 17.76598  494.5568       42.97260  494.5568       42.97260  0.000000       0.000000  404.4420 17.76598 ?        ?        ?              ?        
1 1 1 1   4  5  o 488.4080 21.00563  725.1456       61.35709  725.1456       61.35709  0.000000       0.000000  488.4080 21.00563 ?        ?        ?              ?        
1 1 1 1   4  6  o 215.4726 7.981801  139.5667       10.28347  138.4379       14.66525  140.6587       14.42379  214.6018 11.42641 216.3434 11.14781 -1.741592      15.96360 
1 1 1 1   4  7  o 415.3054 12.74991  524.0865       31.54934  540.8492       43.23336  504.9909       46.14371  422.7070 17.10146 407.9037 18.91509 14.80328       25.49982 
1 1 1 1   4  8  o 210.3598 7.926035  132.9877       9.968678  137.6103       14.21746  128.5176       13.98118  213.9642 11.11053 206.7554 11.30682 7.208786       15.85207 
1 1 1 1   4  9  o 99.66403 5.841150  30.35263       3.354947  32.15856       4.287131  27.49925       5.388846  103.6027 6.919099 95.72540 9.412875 7.877281       11.68230 
1 1 1 1   4  10 o 115.4022 6.547776  40.16772       4.493054  35.92437       6.440738  44.19029       6.270939  109.4091 9.843191 121.3953 8.637424 -11.98626      13.09555 
1 1 1 1   4  11 o 360.4299 10.84758  391.9063       23.28070  386.5862       34.44516  396.3804       31.58786  358.0381 16.08617 362.8218 14.55729 -4.783722      21.69515 
1 1 1 1   4  12 o 544.5110 14.87359  896.1420       47.51152  889.3458       61.39380  906.2894       75.01851  542.5900 18.91936 546.4321 22.95545 -3.842163      29.74719 
1 1 1 1   4  13 o 371.9470 10.83800  412.9549       23.97479  387.6876       31.92923  445.6148       36.30086  359.0678 14.86845 384.8262 15.77270 -25.75839      21.67599 
1 1 1 1   4  14 o 732.5938 21.64507  1643.400       94.72856  1736.646       134.2887  1551.043       133.6465  753.7336 29.79033 711.4539 31.40975 42.27979       43.29013 
1 1 1 1   4  15 o 146.9647 9.328341  64.74196       8.199055  0.000000       0.000000  64.74196       8.199055  ?        ?        146.9647 9.328341 ?              ?        
1 1 1 1   4  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   4  17 o 442.2473 13.92809  595.3043       36.66976  585.5868       54.26207  603.4727       49.74907  438.5505 20.68857 445.9440 18.65341 -7.393494      27.85618 
1 1 1 1   4  18 o 256.9417 9.451281  198.3433       14.52351  198.3433       14.52351  0.000000       0.000000  256.9417 9.451281 ?        ?        ?              ?        
1 1 1 1   4  19 o 109.9996 6.681825  35.91531       4.257305  34.56676       5.342877  38.26060       7.045968  107.2779 8.327575 112.7214 10.45173 -5.443428      13.36365 
1 1 1 1   4  20 o 94.05161 9.267731  27.41762       4.915241  36.22763       7.113361  19.36756       6.799646  109.5661 10.85556 78.53708 15.02399 31.02907       18.53546 
1 1 1 1   4  21 o 390.3760 12.83865  470.6618       29.94094  453.1688       42.76210  487.4853       41.93577  382.9059 18.67328 397.8460 17.62476 -14.94009      25.67730 
1 1 1 1   4  22 o 62.10587 10.68818  12.06076       3.938241  15.06586       5.952969  9.721929       5.251739  68.81803 14.89594 55.39370 15.33167 13.42433       21.37637 
1 1 1 1   4  23 f 95.59279 6.715920  26.72956       3.709033  24.27027       4.596572  31.31914       6.279359  89.61969 8.575992 101.5659 10.33764 -11.94619      13.43184 
1 1 1 1   4  24 o 100.4133 8.420544  30.95414       4.959984  30.38658       7.767563  31.34488       6.445056  99.39671 13.06672 101.4299 10.62465 -2.033150      16.84109 
1 1 1 1   4  25 o 111.3281 8.684668  37.74730       5.752396  42.52407       8.671210  33.99280       7.687555  117.5402 12.33522 105.1160 12.22849 12.42416       17.36934 
1 1 1 1   4  26 o 75.06768 10.14737  18.38587       4.329400  15.75321       6.815005  20.16726       5.605952  69.19992 16.66570 80.93544 11.58149 -11.73552      20.29474 
1 1 1 1   4  27 o 126.3965 6.557867  47.54741       4.785835  44.27789       5.946569  53.55873       8.063233  120.6669 8.240091 132.1262 10.20409 -11.45927      13.11573 
1 1 1 1   4  28 o 133.7253 7.668870  55.07420       6.115583  49.54475       8.435954  61.19899       8.878487  126.5506 11.14612 140.9000 10.53614 -14.34939      15.33774 
1 1 1 1   4  29 o 106.4316 7.493271  35.33945       4.726011  38.05402       6.444902  32.18188       6.950925  111.1838 9.692340 101.6795 11.43044 9.504303       14.98654 
1 1 1 1   4  30 o 50.79566 13.75937  8.540602       4.283415  8.540602       4.283415  0.000000       0.000000  50.79566 13.75937 ?        ?        ?              ?        
1 1 1 1   4  31 f 168.1395 13.71478  91.95621       13.79129  91.95621       13.79129  0.000000       0.000000  168.1395 13.71478 ?        ?        ?              ?        
1 1 1 1   4  32 o 161.9868 6.708906  81.01984       6.429584  70.13268       8.395210  96.46496       9.999298  149.1723 9.410160 174.8013 9.564861 -25.62894      13.41781 
1 1 1 1   4  33 o 61.67355 13.54562  13.44453       4.859581  0.000000       0.000000  13.44453       4.859581  ?        ?        61.67355 13.54562 ?              ?        
1 1 1 1   4  34 o 49.93858 8.941575  9.500115       2.753311  11.54290       3.547993  6.407617       4.365423  58.11162 10.59932 41.76553 14.40352 16.34609       17.88315 
1 1 1 1   5  0  o 683.5821 28.77840  1441.618       117.6532  0.000000       0.000000  1441.618       117.6532  ?        ?        683.5821 28.77840 ?              ?        
1 1 1 1   5  1  o 105.1477 8.384906  33.15067       5.272836  33.15067       5.272836  0.000000       0.000000  105.1477 8.384906 ?        ?        ?              ?        
1 1 1 1   5  2  o 362.3656 16.14846  396.6770       34.99649  396.6770       34.99649  0.000000       0.000000  362.3656 16.14846 ?        ?        ?              ?        
1 1 1 1   5  3  o 122.1307 5.697653  43.97873       4.096847  48.81381       6.509003  40.80659       5.272162  127.5784 8.530825 116.6831 7.555000 10.89529       11.39531 
1 1 1 1   5  4  o 270.8676 9.165760  220.9057       14.84034  230.6427       21.11768  211.4054       20.85953  276.7936 12.75686 264.9415 13.16461 11.85208       18.33152 
1 1 1 1   5  5  o 64.84840 5.122196  12.61818       1.983900  11.95666       2.820283  13.26616       2.791258  63.15945 7.466346 66.53737 7.014360 -3.377922      10.24439 
1 1 1 1   5  6  o 362.8119 11.48722  398.1553       24.88891  425.6662       35.39407  371.2449       35.00562  375.3300 15.76779 350.2937 16.70934 25.03638       22.97445 
1 1 1 1   5  7  o 272.7238 9.328529  224.1738       15.20364  216.2982       21.64172  231.8482       21.36337  267.9443 13.50519 277.5033 12.87228 -9.558960      18.65706 
1 1 1 1   5  8  o 424.6954 12.01956  545.4821       30.46323  546.7280       41.76627  544.0657       44.52940  425.3718 16.41764 424.0191 17.55962 1.352692       24.03912 
1 1 1 1   5  9  o 257.4409 8.753107  199.1115       13.46930  195.0650       18.67572  203.4979       19.44445  254.7304 12.25887 260.1513 12.49751 -5.420868      17.50621 
1 1 1 1   5  10 o 215.8794 8.071225  139.7503       10.38925  137.7417       14.10848  142.1299       15.35590  214.2171 11.01234 217.5416 11.80284 -3.324524      16.14245 
1 1 1 1   5  11 o 541.6004 16.29806  890.0423       52.79044  895.9242       74.86494  884.2253       74.45071  543.3842 23.03696 539.8167 23.06090 3.567505       32.59612 
1 1 1 1   5  12 o 876.8286 25.90842  2377.987       135.6709  2523.971       192.1311  2232.801       191.6053  904.5506 35.51554 849.1066 37.73105 55.44403       51.81685 
1 1 1 1   5  13 o 241.1923 12.31637  174.6199       17.76611  0.000000       0.000000  174.6199       17.76611  ?        ?        241.1923 12.31637 ?              ?        
1 1 1 1   5  14 o 202.4360 10.74184  128.5971       11.81542  110.1457       20.95581  137.1966       14.30622  191.0421 18.34126 213.8300 11.18691 -22.78792      21.48368 
1 1 1 1   5  15 o 169.5018 11.13993  80.99736       9.918185  75.45719       11.37293  98.59292       20.26807  158.4747 11.99958 180.5289 18.77238 -22.05426      22.27986 
1 1 1 1   5  16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   5  17 o 291.7049 11.49723  256.1431       20.05780  256.1431       20.05780  0.000000       0.000000  291.7049 11.49723 ?        ?        ?              ?        
1 1 1 1   5  18 o 419.5102 11.58175  538.6442       27.44872  546.8273       33.84875  522.9286       46.90856  425.3426 13.30630 413.6778 18.96023 11.66483       23.16351 
1 1 1 1   5  19 o 402.9341 11.10837  494.7103       25.89674  495.9537       32.76479  492.6405       42.27262  404.5318 13.54280 401.3365 17.61182 3.195374       22.21674 
1 1 1 1   5  20 o 375.0974 10.43543  424.7797       22.29695  415.4020       27.48637  442.8260       38.12954  370.1559 12.41613 380.0388 16.77596 -9.882904      20.87086 
1 1 1 1   5  21 o 209.5647 8.644215  133.5259       10.81520  133.0399       15.74742  133.9598       14.87948  209.0996 12.59244 210.0299 11.84569 -0.9302368     17.28843 
1 1 1 1   5  22 o 343.7439 11.71582  366.6150       24.06075  358.0705       34.54049  374.6697       33.53582  339.5204 17.01047 347.9674 16.11477 -8.447052      23.43164 
1 1 1 1   5  23 o 209.8951 8.232896  133.8638       10.17634  138.4838       15.95037  130.6923       13.21542  212.5801 12.54590 207.2101 10.66409 5.369965       16.46579 
1 1 1 1   5  24 o 225.3242 8.609694  156.7376       11.37979  151.3005       17.73337  160.5441       14.83788  221.3638 13.39486 229.2847 10.82058 -7.920853      17.21939 
1 1 1 1   5  25 o 138.9944 8.179398  58.50924       6.739704  66.06104       10.40818  53.05624       8.844379  146.5023 11.87911 131.4865 11.24708 15.01582       16.35880 
1 1 1 1   5  26 o 70.77473 8.595073  15.43069       3.514231  12.25004       4.660192  19.62393       5.350822  61.71252 13.03516 79.83694 11.20651 -18.12442      17.19015 
1 1 1 1   5  27 o 148.8748 6.916177  67.77921       6.133934  69.83954       9.139136  66.09026       8.274547  150.7936 10.13389 146.9559 9.414795 3.837692       13.83235 
1 1 1 1   5  28 o 203.1604 13.66375  130.1763       16.60180  130.1763       16.60180  0.000000       0.000000  203.1604 13.66375 ?        ?        ?              ?        
1 1 1 1   5  29 o 183.5212 7.709550  104.9407       8.421442  102.6556       12.44363  106.8718       11.43912  181.2919 11.47684 185.7506 10.29713 -4.458740      15.41910 
1 1 1 1   5  30 o 106.5807 7.204700  36.93348       4.301857  40.89835       5.427555  30.23414       7.055147  115.4931 7.857814 97.66830 12.07831 17.82484       14.40940 
1 1 1 1   5  31 o 56.15210 9.153494  11.21807       2.912444  12.58084       3.491100  8.098482       5.282015  63.47635 9.196106 48.82785 15.82964 14.64851       18.30699 
1 1 1 1   5  32 o 117.0442 6.459367  42.53117       4.472481  38.03939       5.824377  48.98575       6.981906  109.8381 8.866460 124.2503 9.395720 -14.41226      12.91873 
1 1 1 1   5  33 o 54.99049 14.02090  11.04332       4.625257  0.000000       0.000000  11.04332       4.625257  ?        ?        54.99049 14.02090 ?              ?        
1 1 1 1   5  34 o 37.78490 8.029229  4.768216       2.530289  8.936754       3.261827  -1.530471      4.009534  50.38724 11.12187 25.18256 11.58352 25.20468       16.05846 
1 1 1 1   6  0  o 243.4905 6.911195  171.0934       9.638144  155.7562       11.80485  201.7586       16.69209  227.8645 8.662387 259.1166 10.77133 -31.25206      13.82239 
1 1 1 1   6  1  o 366.9301 9.873969  404.7324       20.44781  402.3331       25.04099  409.5338       35.42333  365.7943 11.44638 368.0659 16.09228 -2.271667      19.74794 
1 1 1 1   6  2  o 164.1588 5.942986  81.63696       5.454128  83.17856       6.659562  78.49643       9.505196  166.6254 6.682794 161.6921 9.829374 4.933304       11.88597 
1 1 1 1   6  3  o 259.5854 8.982996  203.4728       13.88955  183.3254       19.70759  223.3574       19.57862  246.6868 13.35799 272.4840 12.01420 -25.79720      17.96599 
1 1 1 1   6  4  o 242.7291 8.297231  176.7738       12.02554  184.0596       17.62390  170.4262       16.45007  247.3776 11.91229 238.0806 11.55307 9.296951       16.59446 
1 1 1 1   6  5  o 229.3088 8.278337  158.0810       11.35174  158.5137       16.18363  157.6620       15.92702  229.6094 11.78528 229.0081 11.62887 0.6012421      16.55667 
1 1 1 1   6  6  o 145.0785 5.884835  62.99247       5.090092  70.25871       7.360601  56.33295       7.046615  153.0951 8.039068 137.0618 8.596424 16.03331       11.76967 
1 1 1 1   6  7  f 125.5796 6.579275  47.49509       4.919664  43.15736       7.042345  51.62981       6.875566  119.9346 9.818075 131.2245 8.760869 -11.28985      13.15855 
1 1 1 1   6  8  o 96.74155 6.150071  28.98050       3.410395  24.29249       5.404608  32.08223       4.396144  89.98691 10.04242 103.4962 7.102336 -13.50929      12.30014 
1 1 1 1   6  9  o 339.1808 10.96138  346.4785       22.22960  340.6685       31.60980  352.1636       31.26781  336.3347 15.71462 342.0270 15.28589 -5.692261      21.92277 
1 1 1 1   6  10 o 213.8775 7.950937  138.5106       10.06452  149.1389       13.64220  125.8171       14.90874  223.0243 10.22789 204.7306 12.17620 18.29370       15.90187 
1 1 1 1   6  11 o 868.2249 36.30913  2327.825       188.5361  0.000000       0.000000  2327.825       188.5361  ?        ?        868.2249 36.30913 ?              ?        
1 1 1 1   6  12 o 83.08438 7.212048  20.94401       3.535392  22.69920       4.761021  18.78650       5.278531  87.03271 9.146843 79.13604 11.15302 7.896675       14.42410 
1 1 1 1   6  13 o 445.7856 19.94728  600.9943       53.18093  600.9943       53.18093  0.000000       0.000000  445.7856 19.94728 ?        ?        ?              ?        
1 1 1 1   6  14 o 415.9135 18.56574  523.3901       46.18082  523.3901       46.18082  0.000000       0.000000  415.9135 18.56574 ?        ?        ?              ?        
1 1 1 1   6  15 o 244.8534 9.058666  180.4493       13.25793  182.2478       19.10967  178.7802       18.40903  246.0060 12.98857 243.7008 12.63071 2.305191       18.11733 
1 1 1 1   6  16 o 223.9622 11.04310  154.4916       13.63323  144.8057       24.18239  159.0044       16.50645  218.1687 18.53363 229.7558 12.01271 -11.58708      22.08620 
1 1 1 1   6  17 o 319.9135 12.79424  318.7682       22.22897  295.5694       40.28634  328.9228       26.65365  309.9894 21.73025 329.8377 13.51170 -19.84833      25.58847 
1 1 1 1   6  18 o 286.4973 14.45598  249.1583       24.76934  249.1583       24.76934  0.000000       0.000000  286.4973 14.45598 ?        ?        ?              ?        
1 1 1 1   6  19 o 377.5494 11.81270  437.8794       26.50088  424.7568       39.42426  448.6966       35.79399  371.8056 17.72969 383.2932 15.61467 -11.48758      23.62541 
1 1 1 1   6  20 o 150.0211 5.964249  67.39854       5.321266  64.14417       7.093729  71.58623       8.046882  145.9458 8.127121 154.0965 8.731493 -8.150726      11.92850 
1 1 1 1   6  21 o 224.3403 9.193762  155.1782       12.21401  135.2295       17.66353  173.4561       16.90768  209.9895 14.06481 238.6911 11.84408 -28.70164      18.38752 
1 1 1 1   6  22 o 145.6890 6.827447  65.22962       5.633450  67.20443       6.993364  61.57983       9.507314  149.2190 7.836382 142.1590 11.18245 7.060028       13.65489 
1 1 1 1   6  23 o 82.42541 7.275618  19.92118       3.466753  17.90044       4.295854  23.69467       5.870366  76.78549 9.354573 88.06532 11.14587 -11.27983      14.55124 
1 1 1 1   6  24 o 144.6452 11.01167  64.07748       9.525844  0.000000       0.000000  64.07748       9.525844  ?        ?        144.6452 11.01167 ?              ?        
1 1 1 1   6  25 o 85.49101 14.00925  22.82607       7.162780  22.82607       7.162780  0.000000       0.000000  85.49101 14.00925 ?        ?        ?              ?        
1 1 1 1   6  26 o 85.18192 14.13170  22.79878       7.199265  22.79878       7.199265  0.000000       0.000000  85.18192 14.13170 ?        ?        ?              ?        
1 1 1 1   6  27 o 288.1435 9.733951  259.3047       16.60620  277.1596       25.65836  246.4349       21.78388  295.8015 14.50381 280.4854 12.98609 15.31604       19.46790 
1 1 1 1   6  28 o 178.3725 7.177603  98.49296       7.300714  99.09877       9.080721  97.38557       12.27718  180.0240 8.434192 176.7209 11.61621 3.303131       14.35521 
1 1 1 1   6  29 o 31.81252 7.880669  2.639240       2.064752  4.564873       2.617232  -0.5344371     3.359981  37.77446 10.94920 25.85058 11.33731 11.92388       15.76134 
1 1 1 1   6  30 o 44.59039 8.706712  6.526880       2.393446  5.952394       3.237836  7.218991       3.553884  42.55104 12.13161 46.62973 12.49205 -4.078686      17.41342 
1 1 1 1   6  31 o 79.24403 9.058335  19.71182       4.293004  19.71182       4.293004  0.000000       0.000000  79.24403 9.058335 ?        ?        ?              ?        
1 1 1 1   6  32 o 36.75693 8.188582  4.420781       2.231176  6.775445       2.976358  1.400118       3.371102  44.57563 11.18329 28.93823 11.96435 15.63739       16.37716 
1 1 1 1   6  33 o 63.51632 8.738807  15.17342       2.988703  17.07051       3.655464  11.34833       5.190630  72.90845 8.383365 54.12418 15.33578 18.78428       17.47761 
1 1 1 1   7  0  o 841.1934 21.55792  2185.998       102.1507  2180.675       125.1461  2196.625       176.8244  844.4107 24.78091 837.9760 35.28289 6.434692       43.11584 
1 1 1 1   7  1  o 177.4665 5.861725  90.61599       5.957191  82.22243       7.292077  107.4580       10.32940  165.6555 7.360359 189.2775 9.124932 -23.62196      11.72345 
1 1 1 1   7  2  o 513.5217 13.54249  808.1722       38.95590  826.3909       47.73097  771.8260       67.41733  523.5140 15.24494 503.5294 22.38723 19.98459       27.08498 
1 1 1 1   7  3  o 287.7989 8.183471  247.9335       13.28868  246.1353       16.26094  251.5491       23.05731  286.4514 9.491797 289.1464 13.33351 -2.694977      16.36694 
1 1 1 1   7  4  o 288.0842 9.597651  250.1123       16.34237  301.8369       23.60148  202.4698       22.65100  316.8852 12.45349 259.2831 14.60720 57.60208       19.19530 
1 1 1 1   7  5  o 358.4565 11.40355  387.6759       24.42675  372.0782       34.69576  403.0048       34.39549  351.2306 16.51725 365.6823 15.72719 -14.45169      22.80711 
1 1 1 1   7  6  o 88.84637 6.430421  23.58414       3.405423  26.47386       4.960441  21.00810       4.683476  93.98338 8.825167 83.70937 9.355090 10.27400       12.86084 
1 1 1 1   7  7  o 273.5750 9.337362  224.8760       15.27489  224.4017       21.78422  225.3347       21.42419  273.2791 13.32875 273.8709 13.08013 -0.5918579     18.67472 
1 1 1 1   7  8  o 508.4935 21.64095  782.3828       65.81245  0.000000       0.000000  782.3828       65.81245  ?        ?        508.4935 21.64095 ?              ?        
1 1 1 1   7  9  o 375.8214 16.69589  425.2756       37.52645  0.000000       0.000000  425.2756       37.52645  ?        ?        375.8214 16.69589 ?              ?        
1 1 1 1   7  10 o 405.5763 17.98983  495.9175       43.63609  495.9175       43.63609  0.000000       0.000000  405.5763 17.98983 ?        ?        ?              ?        
1 1 1 1   7  11 o 482.0045 18.76325  701.4185       54.08855  701.4185       54.08855  0.000000       0.000000  482.0045 18.76325 ?        ?        ?              ?        
1 1 1 1   7  12 o 147.5766 6.735120  65.32850       5.899055  65.45211       7.875738  65.17053       8.903540  147.7617 8.912159 147.3914 10.10054 0.3703918      13.47024 
1 1 1 1   7  13 o 514.3892 15.90604  805.3506       48.86190  789.6630       67.05750  823.1078       71.34384  509.2567 22.01731 519.5215 22.96184 -10.26480      31.81207 
1 1 1 1   7  14 o 108.3582 7.610971  34.90867       4.884704  37.98222       7.559138  32.70508       6.400550  112.3829 11.24672 104.3336 10.25762 8.049271       15.22194 
1 1 1 1   7  15 o 275.9665 9.595769  230.2891       15.79364  225.2644       23.06262  234.7267       21.67323  273.0159 14.12454 278.9171 12.99278 -5.901215      19.19154 
1 1 1 1   7  16 o 100.9348 8.038480  30.43014       4.738361  31.99811       7.650367  29.45430       6.035329  102.9456 12.42591 98.92390 10.20125 4.021736       16.07696 
1 1 1 1   7  17 o 76.41747 8.933258  18.26631       3.912695  15.25737       5.752008  20.85764       5.337937  69.67352 14.28368 83.16140 10.73261 -13.48788      17.86652 
1 1 1 1   7  18 o 262.3546 9.582303  209.2452       15.01604  207.9998       21.75093  210.3792       20.75577  261.4960 13.90806 263.2132 13.18515 -1.717194      19.16461 
1 1 1 1   7  19 o 125.1879 9.021913  47.27443       6.754720  47.27443       6.754720  0.000000       0.000000  125.1879 9.021913 ?        ?        ?              ?        
1 1 1 1   7  20 o 131.1799 7.996849  53.39577       6.129140  45.47338       9.256201  59.58181       8.179197  122.0595 12.67987 140.3002 9.747785 -18.24072      15.99370 
1 1 1 1   7  21 o 171.1694 10.90796  89.18152       11.16648  0.000000       0.000000  89.18152       11.16648  ?        ?        171.1694 10.90796 ?              ?        
1 1 1 1   7  22 o 138.1485 10.34269  58.12138       8.545271  0.000000       0.000000  58.12138       8.545271  ?        ?        138.1485 10.34269 ?              ?        
1 1 1 1   7  23 o 231.0586 13.47370  165.3219       18.61896  165.3219       18.61896  0.000000       0.000000  231.0586 13.47370 ?        ?        ?              ?        
1 1 1 1   7  24 o 81.12032 10.09520  19.88880       4.685254  25.28530       7.790111  16.83048       5.864477  89.88902 14.49075 72.35162 14.05953 17.53740       20.19040 
1 1 1 1   7  25 o 155.9249 6.638762  74.76099       6.025049  76.46082       7.738525  72.14454       9.600950  158.5988 8.158531 153.2510 10.47526 5.347855       13.27752 
1 1 1 1   7  26 o 123.4637 8.040007  47.15537       5.932789  49.55767       8.530390  44.90472       8.256761  126.5429 11.27158 120.3844 11.46814 6.158424       16.08001 
1 1 1 1   7  27 o 233.6171 9.696712  173.0628       13.48068  166.6883       19.82477  178.5454       18.38559  228.8706 14.48344 238.3636 12.89708 -9.492981      19.39342 
1 1 1 1   7  28 o 119.9797 8.990871  45.47012       6.362006  45.83395       9.845160  45.20926       8.336369  119.8463 13.73573 120.1131 11.60486 -0.2667999     17.98174 
1 1 1 1   7  29 o 192.2707 8.647835  118.0736       9.585633  116.2336       15.66969  119.1740       12.11736  189.4315 13.83127 195.1100 10.38442 -5.678482      17.29567 
1 1 1 1   7  30 o 88.04714 11.18528  31.35124       4.794972  17.47643       9.086617  36.70596       5.644908  67.54762 20.61142 108.5467 8.695491 -40.99904      22.37057 
1 1 1 1   7  31 o 63.27789 11.67073  14.55212       4.328156  15.99005       7.268301  13.76208       5.387520  64.47660 18.10482 62.07917 14.73226 2.397434       23.34146 
1 1 1 1   7  32 o 30.15387 8.701384  1.709070       2.274603  1.141205       2.691318  3.128839       4.255507  25.99870 10.71394 34.30904 13.71378 -8.310341      17.40277 
1 1 1 1   8  0  o 410.3022 10.91088  507.4290       25.26128  508.7817       30.99405  504.7526       43.59828  411.5717 12.59176 409.0327 17.82236 2.539063       21.82175 
1 1 1 1   8  1  o 261.8929 7.976426  211.5196       11.63804  222.7518       14.30598  189.5403       20.01203  272.6398 8.773683 251.1460 13.32351 21.49387       15.95285 
1 1 1 1   8  2  o 664.1510 16.94883  1342.129       63.37057  1347.599       77.63945  1331.212       109.6857  667.9167 19.43631 660.3854 27.77194 7.531311       33.89766 
1 1 1 1   8  3  o 601.6678 15.89734  1121.132       53.25281  1168.152       65.25252  1027.363       92.14790  622.5182 17.52665 580.8175 26.52769 41.70074       31.79468 
1 1 1 1   8  4  o 409.2854 12.63977  505.0877       30.91890  528.6561       43.89954  481.8885       43.55438  418.8253 17.52592 399.7455 18.21805 19.07983       25.27954 
1 1 1 1   8  5  o 256.3135 8.740072  197.0838       13.36876  179.8460       18.63750  215.3530       19.18704  244.7461 12.73285 267.8809 11.97623 -23.13477      17.48014 
1 1 1 1   8  6  o 193.8064 10.67612  112.6360       12.37451  0.000000       0.000000  112.6360       12.37451  ?        ?        193.8064 10.67612 ?              ?        
1 1 1 1   8  7  o 506.8589 21.71900  777.3276       65.83749  777.3276       65.83749  0.000000       0.000000  506.8589 21.71900 ?        ?        ?              ?        
1 1 1 1   8  8  o 365.1677 16.52640  401.5955       36.09248  401.5955       36.09248  0.000000       0.000000  365.1677 16.52640 ?        ?        ?              ?        
1 1 1 1   8  9  o 296.2324 9.939326  263.8868       17.60616  263.2770       25.11119  264.4764       24.69184  295.8800 14.19075 296.5848 13.92061 -0.7048645     19.87865 
1 1 1 1   8  10 o 295.1932 9.933979  262.1076       17.53376  269.8522       25.06398  254.6851       24.53735  299.4691 13.99432 290.9174 14.10301 8.551666       19.86796 
1 1 1 1   8  11 o 337.5001 10.98328  343.5692       22.16549  352.3854       31.62855  335.0602       31.07232  341.7650 15.47410 333.2353 15.59109 8.529694       21.96656 
1 1 1 1   8  12 o 291.4907 9.801246  256.0884       17.07154  258.6958       24.71748  253.7102       23.60644  292.8647 14.11207 290.1167 13.60541 2.748047       19.60249 
1 1 1 1   8  13 o 402.4918 12.45412  492.3650       29.90128  497.3381       40.96714  486.6951       43.74278  404.9084 16.91736 400.0753 18.28178 4.833160       24.90824 
1 1 1 1   8  14 o 297.1634 10.23546  267.5071       18.17175  261.8964       26.12891  272.7629       25.28912  294.0467 14.85794 300.2800 14.08189 -6.233276      20.47091 
1 1 1 1   8  15 o 129.3789 7.333555  51.77631       5.521147  60.72449       7.478384  41.05564       8.185618  142.1294 8.797872 116.6284 11.73548 25.50102       14.66711 
1 1 1 1   8  16 o 275.0562 9.853657  229.6040       16.18704  227.2811       22.26678  232.2074       23.57289  273.6802 13.60404 276.4323 14.25863 -2.752136      19.70731 
1 1 1 1   8  17 o 290.0892 10.12412  256.1702       17.55246  267.8117       25.36420  245.4720       24.31490  296.4086 14.30817 283.7697 14.32716 12.63889       20.24824 
1 1 1 1   8  18 o 147.2398 7.251034  65.54993       6.357975  57.71029       8.833592  73.97643       9.158265  138.0350 10.70044 156.4446 9.788281 -18.40956      14.50207 
1 1 1 1   8  19 o 213.1199 11.80500  138.3299       15.04654  0.000000       0.000000  138.3299       15.04654  ?        ?        213.1199 11.80500 ?              ?        
1 1 1 1   8  20 o 349.7775 13.47161  376.0182       28.18108  376.0182       28.18108  0.000000       0.000000  349.7775 13.47161 ?        ?        ?              ?        
1 1 1 1   8  21 o 171.0264 12.14494  89.71031       12.42238  89.71031       12.42238  0.000000       0.000000  171.0264 12.14494 ?        ?        ?              ?        
1 1 1 1   8  22 f 62.73953 10.18881  11.46830       3.432024  15.98985       6.634897  9.816517       4.010202  70.05328 16.16512 55.42579 12.40712 14.62748       20.37763 
1 1 1 1   8  23 o 67.79951 8.107385  14.44471       3.178651  15.15439       4.277624  13.56965       4.749971  70.38979 10.16124 65.20925 12.63598 5.180534       16.21477 
1 1 1 1   8  24 o 98.99454 8.719375  30.54468       4.962299  29.86083       8.168442  30.94467       6.247210  97.59612 13.99460 100.3930 10.40487 -2.796860      17.43875 
1 1 1 1   8  25 o 146.5161 8.348218  66.28178       7.276614  69.96214       10.97133  63.39141       9.722796  149.9294 12.23562 143.1028 11.36048 6.826599       16.69644 
1 1 1 1   8  26 o 36.99163 9.285048  3.882179       2.651861  5.240793       3.206316  0.9406754      4.717837  40.65923 12.20741 33.32404 13.99384 7.335182       18.57010 
1 1 1 1   8  27 o 136.7258 8.669083  59.03410       6.971731  57.43284       10.77979  60.18544       9.140739  134.4643 13.40469 138.9872 10.99664 -4.522888      17.33817 
1 1 1 1   8  28 o 136.3855 9.084723  60.91427       7.186987  50.02530       10.83600  69.46648       9.603172  123.9290 14.62008 148.8420 10.78805 -24.91301      18.16945 
1 1 1 1   8  29 o 118.6704 7.098526  42.91272       4.829843  39.58484       5.940959  49.39943       8.294414  112.7887 8.807339 124.5521 11.13495 -11.76344      14.19705 
1 1 1 1   8  30 o 61.22839 15.22302  13.40729       5.550673  0.000000       0.000000  13.40729       5.550673  ?        ?        61.22839 15.22302 ?              ?        
1 1 1 1   8  31 o 146.4477 11.90696  72.28041       10.42869  0.000000       0.000000  72.28041       10.42869  ?        ?        146.4477 11.90696 ?              ?        
1 1 1 1   8  32 o 62.27494 8.695147  12.58932       3.238445  12.58932       3.238445  0.000000       0.000000  62.27494 8.695147 ?        ?        ?              ?        
1 1 1 1   9  0  o 398.6486 12.32884  477.0474       29.39400  477.0474       29.39400  0.000000       0.000000  398.6486 12.32884 ?        ?        ?              ?        
1 1 1 1   9  1  o 68.33482 6.055053  14.66059       2.291852  16.04622       2.839854  12.07253       3.881152  73.21450 6.485635 63.45515 10.22698 9.759354       12.11011 
1 1 1 1   9  2  o 336.9969 10.66823  341.5507       21.48915  357.1562       30.58220  326.3309       30.20189  344.6319 14.83771 329.3619 15.33255 15.27002       21.33647 
1 1 1 1   9  3  o 338.3015 10.78035  344.4082       21.80176  355.5833       30.79777  333.1828       30.86703  343.8395 14.97674 332.7634 15.51004 11.07614       21.56071 
1 1 1 1   9  4  o 421.8553 12.90844  534.5167       32.56744  534.5167       32.56744  0.000000       0.000000  421.8553 12.90844 ?        ?        ?              ?        
1 1 1 1   9  5  o 286.7823 9.586891  246.5615       16.44283  246.5615       16.44283  0.000000       0.000000  286.7823 9.586891 ?        ?        ?              ?        
1 1 1 1   9  6  o 356.7290 9.867270  388.5725       19.73804  400.3358       24.24819  365.4715       33.98048  365.2282 11.10117 348.2299 16.31613 16.99832       19.73454 
1 1 1 1   9  7  o 156.9552 6.231442  75.28918       5.428264  77.89964       6.614626  69.90532       9.499311  161.2801 6.857696 152.6303 10.40651 8.649857       12.46288 
1 1 1 1   9  8  o 79.69640 8.582160  20.67754       3.704723  11.86176       5.363373  28.72207       5.123400  61.52213 14.76476 97.87067 8.753049 -36.34855      17.16432 
1 1 1 1   9  9  o 358.4990 11.56044  388.7692       24.76650  375.5692       35.28536  401.5869       34.77056  352.4031 16.74205 364.5948 15.94612 -12.19168      23.12087 
1 1 1 1   9  10 o 101.4697 6.922540  31.30815       4.091971  29.09860       6.442997  32.80190       5.297551  98.37605 10.95096 104.5633 8.471289 -6.187256      13.84508 
1 1 1 1   9  11 o 259.8915 9.263190  203.8077       14.39229  202.2374       20.59664  205.3060       20.11929  258.8773 13.30320 260.9056 12.89386 -2.028290      18.52638 
1 1 1 1   9  12 f 309.2357 10.65503  291.5264       19.54247  250.4109       27.76295  331.9054       27.51321  287.1850 16.16432 331.2865 13.88645 -44.10150      21.31006 
1 1 1 1   9  13 o 333.5408 10.35622  337.1461       20.62542  332.5254       28.29721  342.3835       30.12612  331.2194 14.28505 335.8623 14.99808 -4.642944      20.71243 
1 1 1 1   9  14 o 126.1551 7.659437  48.56891       5.695169  44.08070       8.571329  52.11668       7.620608  120.7644 11.86760 131.5459 9.686484 -10.78145      15.31887 
1 1 1 1   9  15 o 191.0903 8.015360  110.5022       9.075545  91.65664       12.58240  130.9392       13.10294  173.9473 12.09482 208.2332 10.52137 -34.28586      16.03072 
1 1 1 1   9  16 o 158.5784 10.59662  76.07803       10.04980  0.000000       0.000000  76.07803       10.04980  ?        ?        158.5784 10.59662 ?              ?        
1 1 1 1   9  17 o 63.90253 13.10671  12.90070       4.841012  0.000000       0.000000  12.90070       4.841012  ?        ?        63.90253 13.10671 ?              ?        
1 1 1 1   9  18 o 70.28838 16.26160  15.89864       6.700097  15.89864       6.700097  0.000000       0.000000  70.28838 16.26160 ?        ?        ?              ?        
1 1 1 1   9  19 o 241.9523 12.11157  179.1636       17.52575  179.1636       17.52575  0.000000       0.000000  241.9523 12.11157 ?        ?        ?              ?        
1 1 1 1   9  20 o 150.9738 7.973834  68.82336       7.134941  76.32658       11.02496  63.41628       9.359112  157.8404 11.67919 144.1073 10.85931 13.73309       15.94767 
1 1 1 1   9  21 o 67.18017 13.54695  14.44982       5.255005  14.44982       5.255005  0.000000       0.000000  67.18017 13.54695 ?        ?        ?              ?        
1 1 1 1   9  22 o 85.44149 8.245010  22.22603       4.183915  26.16798       6.292196  19.10176       5.601712  92.20441 11.41049 78.67857 11.90469 13.52583       16.49002 
1 1 1 1   9  23 o 169.3960 8.192569  87.37742       8.236752  102.8820       12.51604  75.53274       10.93953  182.5127 11.46641 156.2793 11.70445 26.23340       16.38514 
1 1 1 1   9  24 o 210.1875 8.037389  138.4818       9.911869  147.6583       13.11328  126.2514       15.13892  219.2246 10.00175 201.1505 12.58426 18.07408       16.07478 
1 1 1 1   9  25 f 152.3812 6.832324  70.05175       6.108047  64.91048       7.798421  78.21145       9.824472  145.5786 8.957006 159.1839 10.31962 -13.60526      13.66465 
1 1 1 1   9  26 o 72.33263 8.207345  15.80557       3.383878  11.94494       4.316646  21.96008       5.450224  60.66273 12.31864 84.00252 10.84865 -23.33979      16.41469 
1 1 1 1   9  27 o 93.15953 9.670011  27.17107       5.153320  36.49526       8.153947  20.96974       6.649737  106.9363 12.74960 79.38277 14.54250 27.55354       19.34002 
1 1 1 1   9  28 o 93.20020 12.60730  28.09464       7.027245  0.000000       0.000000  28.09464       7.027245  ?        ?        93.20020 12.60730 ?              ?        
1 1 1 1   9  29 o 51.58678 17.89931  9.617169       6.746532  9.617169       6.746532  0.000000       0.000000  51.58678 17.89931 ?        ?        ?              ?        
1 1 1 1   9  30 o 27.52436 10.35160  2.029948       2.314313  2.029948       2.314313  0.000000       0.000000  27.52436 10.35160 ?        ?        ?              ?        
1 1 1 1   9  31 o 73.70389 8.011241  15.89644       3.186932  10.21454       3.793356  29.52938       5.875861  53.49209 12.13591 93.91569 10.46133 -40.42360      16.02248 
1 1 1 1   10 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   10 1  o 486.0516 20.94633  717.2345       60.88869  717.2345       60.88869  0.000000       0.000000  486.0516 20.94633 ?        ?        ?              ?        
1 1 1 1   10 2  o 227.6829 11.88563  155.7946       16.18449  155.7946       16.18449  0.000000       0.000000  227.6829 11.88563 ?        ?        ?              ?        
1 1 1 1   10 3  o 388.9163 10.64584  461.0826       23.24122  471.1202       28.51729  441.2285       40.10708  395.8683 12.04512 381.9642 17.55707 13.90402       21.29168 
1 1 1 1   10 4  o 84.64616 5.705087  21.02471       2.667769  20.33045       3.183827  22.66095       4.887776  82.38825 6.461567 86.90407 9.404266 -4.515816      11.41017 
1 1 1 1   10 5  o 118.7530 5.962892  42.71599       3.949009  43.49374       4.810274  41.10829       6.916006  120.4921 6.675213 117.0140 9.882603 3.478088       11.92578 
1 1 1 1   10 6  o 164.5623 6.183622  80.25681       5.758908  78.25230       7.039222  84.31401       10.01460  161.5779 7.284443 167.5466 9.994279 -5.968689      12.36724 
1 1 1 1   10 7  o 223.8145 7.328152  153.9435       9.184059  160.8620       11.31499  140.5845       15.72306  231.5669 8.170178 216.0621 12.16780 15.50481       14.65630 
1 1 1 1   10 8  o 247.0741 7.752875  189.8388       10.76076  203.9242       13.41939  164.4677       18.01015  260.6382 8.608914 233.5100 12.89631 27.12814       15.50575 
1 1 1 1   10 9  o 82.00928 6.257842  19.44849       2.877003  18.16428       3.455437  22.35046       5.194344  77.81531 7.424919 86.20325 10.07536 -8.387947      12.51568 
1 1 1 1   10 10 o 268.1108 9.540454  217.9330       15.26021  203.7432       21.80728  231.5491       21.36201  259.4085 14.05629 276.8131 12.90355 -17.40454      19.08091 
1 1 1 1   10 11 o 174.6259 7.740052  92.01683       8.072330  90.71168       11.67915  93.21065       11.16987  173.3967 11.26222 175.8551 10.62054 -2.458466      15.48010 
1 1 1 1   10 12 o 147.0071 7.102216  64.72276       6.222045  58.08467       8.446293  72.59946       9.200623  138.8027 10.17471 155.2115 9.911672 -16.40884      14.20443 
1 1 1 1   10 13 o 50.91774 13.51466  8.158447       4.183954  0.000000       0.000000  8.158447       4.183954  ?        ?        50.91774 13.51466 ?              ?        
1 1 1 1   10 14 o 145.5021 9.782330  67.05804       7.558237  58.89412       13.98938  70.42356       8.982045  138.3052 16.91273 152.6990 9.835417 -14.39380      19.56466 
1 1 1 1   10 15 f 238.0742 13.16960  172.9913       18.75129  172.9913       18.75129  0.000000       0.000000  238.0742 13.16960 ?        ?        ?              ?        
1 1 1 1   10 16 o 96.68850 8.651194  28.23991       5.002616  28.23991       5.002616  0.000000       0.000000  96.68850 8.651194 ?        ?        ?              ?        
1 1 1 1   10 17 o 172.8204 8.064436  90.37590       8.299230  99.11044       12.46212  83.41499       11.12512  180.2178 11.56239 165.4231 11.24507 14.79471       16.12887 
1 1 1 1   10 18 o 266.2083 9.758183  218.6281       15.52100  222.8454       22.52859  214.8178       21.41382  268.5096 14.02904 263.9070 13.56741 4.602539       19.51637 
1 1 1 1   10 19 o 75.38859 9.932539  18.59576       4.203144  15.30343       6.715001  20.71659       5.389501  68.47609 16.57493 82.30109 10.94956 -13.82500      19.86508 
1 1 1 1   10 20 o 61.39429 10.02708  12.76431       3.769464  7.110810       5.841350  16.79844       4.934350  48.80310 16.66766 73.98548 11.15160 -25.18238      20.05415 
1 1 1 1   10 21 o 244.9834 9.424738  187.3710       13.72080  182.3977       20.41170  191.4708       18.53242  241.3991 14.13830 248.5678 12.46640 -7.168716      18.84948 
1 1 1 1   10 22 o 76.50283 16.49843  19.33441       7.326637  19.33441       7.326637  0.000000       0.000000  76.50283 16.49843 ?        ?        ?              ?        
1 1 1 1   10 23 o 192.1290 7.763393  114.1468       8.870992  114.4278       11.95056  113.8019       13.23912  192.7327 10.36780 191.5253 11.55811 1.207367       15.52679 
1 1 1 1   10 24 o 71.46922 9.309188  17.12720       3.777899  9.716155       5.395429  24.25575       5.291597  54.22879 15.72142 88.70965 9.974006 -34.48086      18.61838 
1 1 1 1   10 25 o 225.3522 11.23714  165.1555       14.27001  165.9613       24.53708  164.7436       17.54156  222.5701 18.43358 228.1344 12.85675 -5.564240      22.47427 
1 1 1 1   10 26 o 131.5750 10.76928  54.30543       8.474350  0.000000       0.000000  54.30543       8.474350  ?        ?        131.5750 10.76928 ?              ?        
1 1 1 1   10 27 o 86.58384 16.12462  25.96548       8.042494  25.96548       8.042494  0.000000       0.000000  86.58384 16.12462 ?        ?        ?              ?        
1 1 1 1   10 28 o 75.06915 11.51591  20.27517       4.921199  20.44680       7.902801  20.16646       6.289490  73.86963 18.04333 76.26866 14.31443 -2.399033      23.03182 
1 1 1 1   10 29 o 134.7975 9.548483  63.54524       7.527029  57.86817       11.47514  67.83247       9.972068  127.1743 15.08733 142.4207 11.70754 -15.24642      19.09697 
1 1 1 1   10 30 o 34.50925 10.45141  1.465577       3.663472  5.582575       6.385060  -0.5548417     4.472964  40.95578 16.64590 28.06271 12.64284 12.89307       20.90281 
1 1 1 1   11 0  o 157.4343 10.31296  74.52895       9.710213  74.52895       9.710213  0.000000       0.000000  157.4343 10.31296 ?        ?        ?              ?        
1 1 1 1   11 1  o 259.3679 9.044773  202.0300       14.03008  202.0300       14.03008  0.000000       0.000000  259.3679 9.044773 ?        ?        ?              ?        
1 1 1 1   11 2  o 326.4954 10.60005  320.6868       20.69814  320.6868       20.69814  0.000000       0.000000  326.4954 10.60005 ?        ?        ?              ?        
1 1 1 1   11 3  o 413.7867 11.11743  519.1956       25.97239  519.6401       31.88201  518.3185       44.78264  414.9762 12.84625 412.5971 18.14835 2.379089       22.23485 
1 1 1 1   11 4  o 266.4697 9.352197  214.8645       14.87495  203.4176       21.29152  225.7786       20.79015  259.4224 13.72312 273.5170 12.70945 -14.09464      18.70439 
1 1 1 1   11 5  o 157.2134 6.988542  74.23814       6.563883  72.21350       9.034544  76.50163       9.552569  154.9587 9.748635 159.4681 10.01614 -4.509323      13.97708 
1 1 1 1   11 6  o 331.4100 9.325597  331.5225       17.48013  330.3979       21.47040  333.7333       30.10421  331.1654 10.84049 331.6547 15.17731 -0.4893188     18.65119 
1 1 1 1   11 7  o 223.0122 7.233130  149.4645       9.142956  148.7965       11.24995  150.7640       15.69157  222.5293 8.453120 223.4951 11.73957 -0.9658051     14.46626 
1 1 1 1   11 8  o 184.4032 6.839810  104.5613       7.048488  108.9035       8.660421  96.04196       12.13077  190.4344 7.604090 178.3719 11.37145 12.06253       13.67962 
1 1 1 1   11 9  o 89.17574 7.927543  23.78801       4.128685  31.70728       6.174794  17.38483       5.552362  102.5574 10.06721 75.79404 12.24888 26.76337       15.85509 
1 1 1 1   11 10 o 74.88707 6.547389  17.58661       2.766416  19.40390       3.498912  14.55613       4.518311  80.36634 7.279685 69.40781 10.88482 10.95853       13.09478 
1 1 1 1   11 11 f 193.6968 7.504335  113.4653       8.690519  110.5620       12.31566  116.3449       12.26500  191.1964 10.77039 196.1973 10.45270 -5.000870      15.00867 
1 1 1 1   11 12 f 127.3037 7.529137  49.23384       5.705564  47.00344       8.365664  51.17361       7.801606  124.5098 11.23442 130.0976 10.02694 -5.587784      15.05827 
1 1 1 1   11 13 o 129.5496 7.064471  50.49672       5.473462  50.49672       5.473462  0.000000       0.000000  129.5496 7.064471 ?        ?        ?              ?        
1 1 1 1   11 14 o 136.3386 7.636791  56.63905       6.208874  53.18498       8.927956  59.87424       8.640450  132.2009 11.29202 140.4764 10.28459 -8.275497      15.27358 
1 1 1 1   11 15 o 109.8608 6.884988  37.02711       4.429993  38.93409       5.802858  34.36316       6.858555  113.4699 8.550960 106.2517 10.79321 7.218246       13.76998 
1 1 1 1   11 16 o 87.12594 6.875367  23.00798       3.486365  22.82606       4.439749  23.30061       5.630760  86.83346 8.549191 87.41842 10.77005 -0.5849609     13.75073 
1 1 1 1   11 17 o 200.0739 8.290871  123.1711       9.884485  129.9914       13.68431  115.7304       14.29311  206.1439 11.09957 194.0039 12.31884 12.13998       16.58174 
1 1 1 1   11 18 o 251.8567 9.604639  197.0605       14.43574  193.3195       20.98761  200.4196       19.88724  249.2437 14.07967 254.4696 13.06749 -5.225891      19.20928 
1 1 1 1   11 19 o 41.09087 9.786388  4.706370       3.344335  -3.337132      6.099880  8.163306       3.998935  31.82700 14.50662 50.35475 13.13970 -18.52775      19.57278 
1 1 1 1   11 20 o 174.7281 8.353613  94.76563       8.660285  91.51907       12.94882  97.39315       11.64903  171.6015 12.61719 177.8547 10.95161 -6.253174      16.70723 
1 1 1 1   11 21 f 150.3705 7.525517  69.60187       6.758015  64.60347       9.411789  74.92172       9.709727  144.7048 10.87534 156.0362 10.40484 -11.33138      15.05103 
1 1 1 1   11 22 o 183.4487 8.559553  104.9539       9.325351  104.6536       14.01239  105.1926       12.49392  182.7568 12.82013 184.1406 11.34496 -1.383804      17.11911 
1 1 1 1   11 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   11 24 o 115.4755 13.59147  42.62126       9.386474  42.62126       9.386474  0.000000       0.000000  115.4755 13.59147 ?        ?        ?              ?        
1 1 1 1   11 25 o 187.1359 10.61410  109.9781       11.87919  109.9781       11.87919  0.000000       0.000000  187.1359 10.61410 ?        ?        ?              ?        
1 1 1 1   11 26 o 46.44990 11.66297  7.088965       4.124132  4.937887       6.608814  8.460895       5.277900  43.32201 17.16209 49.57779 15.79753 -6.255783      23.32593 
1 1 1 1   11 27 f 148.5258 9.437976  75.80710       8.109669  62.80054       12.26536  85.90957       10.80968  134.4155 15.25754 162.6362 11.11346 -28.22078      18.87595 
1 1 1 1   11 28 f 55.82843 9.731366  11.29988       3.166369  11.52905       3.998958  10.91474       5.184117  57.72178 11.97650 53.93509 15.34149 3.786690       19.46273 
1 1 1 1   11 29 o 83.57535 7.981921  22.57084       3.848570  19.25461       4.741407  28.97525       6.589076  75.78796 10.46070 91.36274 12.05894 -15.57478      15.96384 
1 1 1 1   12 0  o 73.30214 7.871839  16.14292       3.450954  16.14292       3.450954  0.000000       0.000000  73.30214 7.871839 ?        ?        ?              ?        
1 1 1 1   12 1  o 56.80983 8.606755  9.705215       2.924215  9.705215       2.924215  0.000000       0.000000  56.80983 8.606755 ?        ?        ?              ?        
1 1 1 1   12 2  f 222.2132 8.350951  148.4539       11.09819  148.4539       11.09819  0.000000       0.000000  222.2132 8.350951 ?        ?        ?              ?        
1 1 1 1   12 3  o 80.30534 7.420162  19.36875       3.563724  19.36875       3.563724  0.000000       0.000000  80.30534 7.420162 ?        ?        ?              ?        
1 1 1 1   12 4  o 153.7562 6.023949  69.97316       5.207712  67.85782       6.317254  74.45950       9.199914  150.3345 7.026247 157.1780 9.786915 -6.843475      12.04790 
1 1 1 1   12 5  f 219.0115 7.340171  147.5560       9.045527  153.5627       11.18525  136.2023       15.37781  225.9454 8.277438 212.0775 12.12421 13.86786       14.68034 
1 1 1 1   12 6  o 73.60578 7.519518  17.05886       3.073889  18.43685       3.914890  14.84361       4.963739  78.27083 8.363216 68.94073 12.49917 9.330093       15.03904 
1 1 1 1   12 7  o 192.4663 6.770262  111.3059       7.413751  110.2857       9.150414  113.2551       12.64842  191.4474 7.991808 193.4853 10.93054 -2.037979      13.54052 
1 1 1 1   12 8  o 100.3404 10.17132  30.43569       6.103789  0.000000       0.000000  30.43569       6.103789  ?        ?        100.3404 10.17132 ?              ?        
1 1 1 1   12 9  o 131.3970 7.678672  53.57531       5.870672  40.82830       8.501086  65.19647       8.116994  115.8535 12.26928 146.9405 9.236497 -31.08704      15.35734 
1 1 1 1   12 10 o 177.0649 7.680380  94.44278       8.133204  94.44278       8.133204  0.000000       0.000000  177.0649 7.680380 ?        ?        ?              ?        
1 1 1 1   12 11 o 105.2297 6.425986  33.54860       3.825985  33.68399       4.710126  33.28600       6.559715  105.7346 7.448503 104.7247 10.47344 1.009926       12.85197 
1 1 1 1   12 12 o 52.88721 8.055784  7.699910       2.493189  4.785470       3.066236  13.38640       4.283022  39.43870 11.95961 66.33572 10.79584 -26.89702      16.11157 
1 1 1 1   12 13 o 153.2822 6.303989  70.43748       5.483433  68.91390       6.729917  73.44668       9.458049  151.1345 7.445602 155.4298 10.17468 -4.295349      12.60798 
1 1 1 1   12 14 o 74.01930 7.099158  17.01324       2.924220  17.66903       3.579253  15.69688       5.071055  76.45992 7.827304 71.57869 11.84591 4.881233       14.19832 
1 1 1 1   12 15 o 87.15106 6.623012  23.44506       3.386715  25.47981       4.508883  20.81101       5.130105  91.72108 8.219653 82.58104 10.38723 9.140045       13.24602 
1 1 1 1   12 16 o 185.3008 6.614319  105.8745       6.744422  108.1035       8.139410  100.9912       12.04745  189.1250 7.196107 181.4766 11.10013 7.648422       13.22864 
1 1 1 1   12 17 o 140.7956 6.105725  60.50589       4.619638  60.81718       5.459240  59.72086       8.669563  141.9531 6.430446 139.6382 10.38118 2.314865       12.21145 
1 1 1 1   12 18 o 104.0928 6.264616  32.70498       3.475441  32.32509       4.069467  33.72881       6.680638  103.4257 6.579042 104.7600 10.66292 -1.334274      12.52923 
1 1 1 1   12 19 o 144.4077 8.111160  62.68677       6.903932  78.51597       10.84357  51.89585       8.953073  159.3414 11.37883 129.4741 11.56227 29.86726       16.22232 
1 1 1 1   12 20 o 117.8870 10.54063  42.86806       7.431544  0.000000       0.000000  42.86806       7.431544  ?        ?        117.8870 10.54063 ?              ?        
1 1 1 1   12 21 o 71.24815 10.85693  15.73407       4.626226  0.000000       0.000000  15.73407       4.626226  ?        ?        71.24815 10.85693 ?              ?        
1 1 1 1   12 22 o 182.2960 12.36672  104.6722       13.48274  104.6722       13.48274  0.000000       0.000000  182.2960 12.36672 ?        ?        ?              ?        
1 1 1 1   12 23 o 157.6512 7.907369  77.56391       7.427995  71.93404       9.995590  84.50742       11.10064  151.4026 11.03897 163.8997 11.32462 -12.49707      15.81474 
1 1 1 1   12 24 o 47.42094 17.68649  6.872720       6.728562  6.872720       6.728562  0.000000       0.000000  47.42094 17.68649 ?        ?        ?              ?        
1 1 1 1   12 25 o 67.01665 11.73130  16.10521       4.589374  16.28501       7.434257  15.99450       5.833659  66.22195 18.20584 67.81134 14.80002 -1.589386      23.46259 
1 1 1 1   12 26 o 56.33553 12.01836  12.18928       4.484663  9.580700       6.857849  14.13833       5.927849  50.73430 18.01163 61.93677 15.91682 -11.20247      24.03672 
1 1 1 1   12 27 o 40.62867 11.09712  4.479280       3.844619  9.130594       6.260753  1.663433       4.871282  48.44890 17.20865 32.80844 14.01594 15.64046       22.19424 
1 1 1 1   12 28 o 95.19704 11.10273  35.96591       5.787107  28.34311       9.039358  41.26030       7.533351  81.03224 18.98469 109.3618 11.51797 -28.32959      22.20545 
1 1 1 1   13 0  o 158.3107 7.442121  75.40992       7.046175  75.40992       7.046175  0.000000       0.000000  158.3107 7.442121 ?        ?        ?              ?        
1 1 1 1   13 1  o 74.09684 7.272411  16.51576       3.222734  16.51576       3.222734  0.000000       0.000000  74.09684 7.272411 ?        ?        ?              ?        
1 1 1 1   13 2  o 95.83448 6.748347  27.60693       3.867813  27.60693       3.867813  0.000000       0.000000  95.83448 6.748347 ?        ?        ?              ?        
1 1 1 1   13 3  o 141.2493 10.04097  60.36602       8.482203  60.36602       8.482203  0.000000       0.000000  141.2493 10.04097 ?        ?        ?              ?        
1 1 1 1   13 4  o 151.1613 6.323520  69.99612       5.446539  72.52319       6.816003  65.53207       9.059095  155.2272 7.342021 147.0953 10.29769 8.131882       12.64704 
1 1 1 1   13 5  o 36.11809 9.830284  2.569275       2.841115  3.519578       4.987162  2.112677       3.456923  39.79527 15.14211 32.44090 12.54011 7.354374       19.66057 
1 1 1 1   13 6  o 151.8344 6.267186  70.52003       5.457152  72.91223       6.878433  66.45658       8.964697  155.5899 7.391997 148.0790 10.12269 7.510941       12.53437 
1 1 1 1   13 7  o 100.4683 7.360887  30.41120       4.422881  30.41120       4.422881  0.000000       0.000000  100.4683 7.360887 ?        ?        ?              ?        
1 1 1 1   13 8  o 77.95381 6.558220  19.51110       2.852117  22.57053       3.638873  14.63779       4.592602  86.56490 7.028760 69.34271 11.07418 17.22219       13.11644 
1 1 1 1   13 9  o 130.8019 6.319156  52.78365       4.661901  54.98447       5.781157  48.69145       7.883142  135.0631 7.157012 126.5406 10.41653 8.522491       12.63831 
1 1 1 1   13 10 o 103.2327 6.656181  33.87803       3.822998  37.37624       4.774561  27.62860       6.381621  111.3274 7.171085 95.13795 11.21582 16.18948       13.31236 
1 1 1 1   13 11 o 73.25797 8.867085  16.80159       3.774386  15.99469       5.565439  17.48876       5.135966  70.89377 13.62136 75.62217 11.35604 -4.728401      17.73417 
1 1 1 1   13 12 o 77.45309 8.844138  18.90504       3.952010  17.05110       5.848374  20.46304       5.361309  73.10135 13.88487 81.80484 10.95836 -8.703491      17.68828 
1 1 1 1   13 13 o 133.8886 7.290401  54.55416       5.748105  55.88605       8.990191  53.63319       7.475801  135.0332 11.13223 132.7440 9.416649 2.289139       14.58080 
1 1 1 1   13 14 o 28.36910 8.073774  1.327944       1.971622  1.671983       2.324441  0.4456092      3.722468  27.34443 10.35364 29.39377 12.39134 -2.049337      16.14755 
1 1 1 1   13 15 o 55.62312 10.05064  9.947664       3.340071  11.02773       5.041980  9.103016       4.458754  58.21476 14.52815 53.03148 13.89222 5.183285       20.10127 
1 1 1 1   13 16 o 67.94321 7.496305  14.63799       2.529498  14.87309       2.924241  13.93924       5.041309  70.10133 6.974942 65.78510 13.27134 4.316231       14.99261 
1 1 1 1   13 17 o 34.14788 8.254834  1.355089       1.920285  -0.2770061     2.175521  7.112059       4.085898  21.24601 9.223429 47.04975 13.69297 -25.80374      16.50967 
1 1 1 1   13 18 o 63.43459 13.32683  13.05886       4.895167  0.000000       0.000000  13.05886       4.895167  ?        ?        63.43459 13.32683 ?              ?        
1 1 1 1   13 19 o 28.78431 10.58042  2.094781       2.391771  2.094781       2.391771  0.000000       0.000000  28.78431 10.58042 ?        ?        ?              ?        
1 1 1 1   13 20 o 45.96080 17.33422  5.734560       6.499117  5.734560       6.499117  0.000000       0.000000  45.96080 17.33422 ?        ?        ?              ?        
1 1 1 1   13 21 o 100.2954 9.224949  31.52961       5.485244  36.80598       8.444816  27.67885       7.214317  107.3796 13.14989 93.21134 12.94137 14.16821       18.44990 
1 1 1 1   13 22 f 62.59554 9.413836  13.48400       3.079716  14.18428       3.580309  11.49178       6.038802  67.66953 8.846695 57.52156 16.61978 10.14797       18.82767 
1 1 1 1   13 23 f 92.04705 12.93609  27.67618       7.121302  0.000000       0.000000  27.67618       7.121302  ?        ?        92.04705 12.93609 ?              ?        
1 1 1 1   13 24 o 80.90604 7.304948  17.04066       3.145756  12.72869       3.585821  31.44498       6.553858  63.33762 9.466308 98.47446 11.12826 -35.13685      14.60990 
1 1 1 1   13 25 o 55.53418 9.999451  10.23562       3.198966  10.23562       3.198966  0.000000       0.000000  55.53418 9.999451 ?        ?        ?              ?        
1 1 1 1   13 26 f 35.17562 9.480360  2.872125       2.323806  1.888034       2.602354  6.744944       5.162528  27.57790 10.81867 42.77335 15.57130 -15.19545      18.96072 
1 1 1 1   14 0  o 103.9727 7.326256  32.59806       4.555624  32.59806       4.555624  0.000000       0.000000  103.9727 7.326256 ?        ?        ?              ?        
1 1 1 1   14 1  o 133.6853 10.17871  54.31255       8.138098  54.31255       8.138098  0.000000       0.000000  133.6853 10.17871 ?        ?        ?              ?        
1 1 1 1   14 2  o 170.7841 11.17078  88.94662       11.40979  88.94662       11.40979  0.000000       0.000000  170.7841 11.17078 ?        ?        ?              ?        
1 1 1 1   14 3  o 118.1569 7.611107  42.13786       5.378403  42.13786       5.378403  0.000000       0.000000  118.1569 7.611107 ?        ?        ?              ?        
1 1 1 1   14 4  o 57.33238 14.64375  10.55633       5.039083  10.55633       5.039083  0.000000       0.000000  57.33238 14.64375 ?        ?        ?              ?        
1 1 1 1   14 5  o 164.0004 7.671888  81.22957       7.524775  81.22957       7.524775  0.000000       0.000000  164.0004 7.671888 ?        ?        ?              ?        
1 1 1 1   14 6  o 111.9442 6.114819  36.90080       3.973518  33.85360       4.966761  42.31887       6.622854  105.8319 7.847123 118.0566 9.380123 -12.22473      12.22964 
1 1 1 1   14 7  o 40.53728 9.637035  4.380916       2.776306  6.844481       4.392272  2.741709       3.582813  46.81889 14.33820 34.25567 12.88045 12.56322       19.27407 
1 1 1 1   14 8  o 237.1511 7.636666  171.6868       10.30087  171.2176       12.73847  172.5733       17.50956  237.4801 8.968997 236.8221 12.36251 0.6580048      15.27333 
1 1 1 1   14 9  f 72.61787 7.815656  17.50329       3.067941  20.91139       3.959836  12.38557       4.852421  83.10157 7.967492 62.13416 13.44831 20.96741       15.63131 
1 1 1 1   14 10 o 151.2575 6.423839  72.61418       5.510858  82.16242       7.085766  57.99738       8.767005  164.8716 7.186121 137.6434 10.65000 27.22823       12.84768 
1 1 1 1   14 11 o 92.06246 5.929157  25.31769       3.150177  24.20336       3.928563  27.32461       5.272213  89.43523 7.344779 94.68969 9.309878 -5.254456      11.85831 
1 1 1 1   14 12 o 169.0436 6.524512  84.80740       6.330974  79.26708       7.808346  95.43798       10.81609  161.5865 8.079930 176.5007 10.24655 -14.91422      13.04902 
1 1 1 1   14 13 f 133.6964 6.373614  54.40044       4.830692  54.13406       5.948410  54.91637       8.278521  133.6357 7.442725 133.7570 10.34880 -0.1212158     12.74723 
1 1 1 1   14 14 o 96.44275 6.357411  27.16405       3.439770  25.03661       4.127823  31.99839       6.222438  90.81861 7.599761 102.0669 10.19364 -11.24828      12.71482 
1 1 1 1   14 15 o 165.2253 10.80736  84.26904       10.67929  0.000000       0.000000  84.26904       10.67929  ?        ?        165.2253 10.80736 ?              ?        
1 1 1 1   14 16 o 34.73230 10.12038  1.735293       3.286094  -1.200300      6.169377  2.898040       3.882719  34.36958 15.20612 35.09502 13.35898 -0.7254410     20.24076 
1 1 1 1   14 17 o 53.21818 8.628902  8.668631       2.746388  8.668631       2.746388  0.000000       0.000000  53.21818 8.628902 ?        ?        ?              ?        
1 1 1 1   14 18 o 52.59314 8.978151  7.731993       2.432162  6.529315       2.750175  12.04881       5.210358  45.03111 10.41862 60.15517 14.62468 -15.12407      17.95630 
1 1 1 1   14 19 o 158.4384 6.651577  72.50242       5.775128  65.50713       6.777685  91.04110       11.03362  146.2852 7.747020 170.5915 10.81469 -24.30629      13.30315 
1 1 1 1   14 20 o 145.8393 6.586239  63.32210       5.283717  59.25971       6.254765  73.44418       9.873154  138.9865 7.524752 152.6921 10.81167 -13.70566      13.17248 
1 1 1 1   14 21 o 100.2282 7.454794  32.57646       4.120980  33.98592       5.029363  29.69678       7.188862  104.8004 8.024236 95.65607 12.56612 9.144348       14.90959 
1 1 1 1   14 22 o 45.06256 10.17542  6.967382       3.002387  7.198450       3.641412  6.476771       5.306025  45.87953 12.79088 44.24560 15.82877 1.633930       20.35084 
1 1 1 1   14 23 f 178.9295 7.245664  99.15787       7.446702  87.91093       9.139979  121.3641       12.84297  165.8673 9.213785 191.9917 11.18502 -26.12433      14.49133 
1 1 1 1   14 24 o 73.87415 9.145292  18.94029       3.832946  18.22742       4.863299  20.10913       6.227369  73.80109 11.01848 73.94720 14.59926 -0.1461105     18.29058 
1 1 1 1   14 25 o 112.8842 7.017031  41.21448       4.392991  39.12283       5.265212  46.00615       7.969200  110.3663 7.976877 115.4021 11.54661 -5.035767      14.03406 
1 1 1 1   15 0  o 202.6951 8.296149  124.5762       10.05695  124.5762       10.05695  0.000000       0.000000  202.6951 8.296149 ?        ?        ?              ?        
1 1 1 1   15 1  o 58.75584 9.722262  10.52214       3.416368  10.52214       3.416368  0.000000       0.000000  58.75584 9.722262 ?        ?        ?              ?        
1 1 1 1   15 2  o 33.45910 13.37388  1.877301       4.047114  1.877301       4.047114  0.000000       0.000000  33.45910 13.37388 ?        ?        ?              ?        
1 1 1 1   15 3  o 31.37226 13.25192  0.4797594      4.271223  0.4797594      4.271223  0.000000       0.000000  31.37226 13.25192 ?        ?        ?              ?        
1 1 1 1   15 4  o 63.02653 9.115296  12.08777       3.435900  12.08777       3.435900  0.000000       0.000000  63.02653 9.115296 ?        ?        ?              ?        
1 1 1 1   15 5  o 162.5586 10.96174  81.08019       10.65702  81.08019       10.65702  0.000000       0.000000  162.5586 10.96174 ?        ?        ?              ?        
1 1 1 1   15 6  o 78.88224 8.409979  18.90065       3.967532  18.90065       3.967532  0.000000       0.000000  78.88224 8.409979 ?        ?        ?              ?        
1 1 1 1   15 7  o 68.74742 8.966960  14.39458       3.686786  14.39458       3.686786  0.000000       0.000000  68.74742 8.966960 ?        ?        ?              ?        
1 1 1 1   15 8  o 97.57997 6.448297  29.90109       3.616867  38.33969       5.045135  20.97816       5.187897  112.4797 7.499845 82.68024 10.49164 29.79948       12.89659 
1 1 1 1   15 9  o 170.9378 7.900720  89.56869       8.053673  97.59638       11.94113  82.86990       10.90807  177.9009 11.22331 163.9747 11.12308 13.92625       15.80144 
1 1 1 1   15 10 o 146.6366 6.695179  67.11771       5.587808  70.61789       7.024129  61.08461       9.221834  152.5111 7.700958 140.7622 10.95431 11.74890       13.39036 
1 1 1 1   15 11 o 46.13251 10.29961  6.441999       3.176014  8.536658       4.919131  4.944637       4.159061  51.29564 15.05195 40.96937 14.06295 10.32627       20.59922 
1 1 1 1   15 12 o 280.8801 10.11788  249.5383       16.98387  238.2099       23.94704  261.0036       24.09124  274.1441 14.60584 287.6161 14.00553 -13.47205      20.23575 
1 1 1 1   15 13 o 25.42956 8.186935  -2.196073      2.749160  -3.080780      4.005563  -1.408188      3.780030  24.68750 11.43445 26.17162 11.71994 -1.484121      16.37387 
1 1 1 1   15 14 o 134.2283 7.945763  54.94403       6.378609  54.94403       6.378609  0.000000       0.000000  134.2283 7.945763 ?        ?        ?              ?        
1 1 1 1   15 15 o 118.0319 6.737409  40.50815       4.481173  36.16563       5.379247  50.35545       8.100451  108.7183 8.273180 127.3454 10.63603 -18.62707      13.47482 
1 1 1 1   15 16 o 97.44418 7.600005  29.88542       4.045102  30.31336       4.853677  28.91225       7.319389  99.45200 8.160392 95.43636 12.82374 4.015640       15.20001 
1 1 1 1   15 17 o 55.58085 9.526849  7.663656       3.025568  4.039083       3.503923  18.28650       5.998555  36.93894 12.89483 74.22276 14.02736 -37.28382      19.05370 
1 1 1 1   15 18 f 46.22562 10.32682  6.210491       2.946426  4.839656       3.459780  9.829250       5.621285  39.06282 12.81909 53.38842 16.19394 -14.32560      20.65363 
1 1 1 1   15 19 o 33.28405 9.711557  1.339092       3.118729  -0.2193892     4.023031  3.686230       4.937098  28.42441 12.43736 38.14370 14.91876 -9.719290      19.42311 
1 1 1 1   15 20 o 73.74293 8.508658  16.51642       3.512734  13.23397       4.251730  23.57528       6.234968  62.90702 11.73269 84.57883 12.32612 -21.67182      17.01732 
1 1 1 1   15 21 o 25.91697 8.161434  -0.3693183E-01 2.009629  -0.4489876E-01 2.216129  -0.5967057E-04 4.767587  21.46876 9.314612 30.36518 13.40425 -8.896421      16.32287 
1 1 1 1   15 22 o 80.04765 7.363934  21.05582       3.496041  20.22887       4.623260  22.16015       5.342708  78.63898 9.830241 81.45632 10.96706 -2.817345      14.72787 
1 1 1 1   15 23 o 45.41805 9.552649  5.967388       2.807002  2.803106       3.344117  13.51377       5.164321  31.43902 12.28329 59.39709 14.63329 -27.95807      19.10530 
1 1 1 1   16 0  o 99.16647 7.939118  29.88017       4.708509  29.88017       4.708509  0.000000       0.000000  99.16647 7.939118 ?        ?        ?              ?        
1 1 1 1   16 1  o 120.6977 7.756382  44.23369       5.598923  44.23369       5.598923  0.000000       0.000000  120.6977 7.756382 ?        ?        ?              ?        
1 1 1 1   16 2  o 171.1392 8.025875  89.03556       8.214633  89.03556       8.214633  0.000000       0.000000  171.1392 8.025875 ?        ?        ?              ?        
1 1 1 1   16 3  o 126.5117 7.910451  48.64027       5.985196  48.64027       5.985196  0.000000       0.000000  126.5117 7.910451 ?        ?        ?              ?        
1 1 1 1   16 4  o 226.2015 8.989419  156.2691       12.16112  156.2691       12.16112  0.000000       0.000000  226.2015 8.989419 ?        ?        ?              ?        
1 1 1 1   16 5  o 96.47276 11.73175  28.85979       6.768834  28.85979       6.768834  0.000000       0.000000  96.47276 11.73175 ?        ?        ?              ?        
1 1 1 1   16 6  o 77.74532 12.69456  18.87381       5.902532  18.87381       5.902532  0.000000       0.000000  77.74532 12.69456 ?        ?        ?              ?        
1 1 1 1   16 7  o 65.03754 8.934732  12.93271       3.475297  12.93271       3.475297  0.000000       0.000000  65.03754 8.934732 ?        ?        ?              ?        
1 1 1 1   16 8  o 58.09600 10.59466  10.71376       3.545481  10.71376       3.545481  0.000000       0.000000  58.09600 10.59466 ?        ?        ?              ?        
1 1 1 1   16 9  o 167.9159 11.53810  87.67699       11.58703  87.67699       11.58703  0.000000       0.000000  167.9159 11.53810 ?        ?        ?              ?        
1 1 1 1   16 10 o 118.5622 10.71558  43.54712       7.598157  43.54712       7.598157  0.000000       0.000000  118.5622 10.71558 ?        ?        ?              ?        
1 1 1 1   16 11 o 123.5764 7.911312  46.61242       5.846965  46.61242       5.846965  0.000000       0.000000  123.5764 7.911312 ?        ?        ?              ?        
1 1 1 1   16 12 o 32.11928 9.988334  -0.6230237     3.535022  -0.2756361E-04 6.028263  -0.9495351     4.364140  35.34030 15.34781 28.89826 12.78718 6.442036       19.97667 
1 1 1 1   16 13 o 136.7077 8.717389  59.97266       6.998436  53.16980       10.51972  65.37404       9.373684  128.7949 13.65713 144.6204 10.83763 -15.82556      17.43478 
1 1 1 1   16 14 o 47.33819 11.24456  7.255684       3.982980  3.222432       6.349653  9.872193       5.114268  40.69815 16.57701 53.97822 15.19748 -13.28006      22.48912 
1 1 1 1   16 15 o 35.70353 9.752787  3.166847       2.927228  4.143028       3.526985  1.005998       5.247480  37.10922 12.93816 34.29783 14.59697 2.811394       19.50557 
1 1 1 1   16 16 o 91.78571 9.751899  27.08625       5.285232  32.96596       8.283973  23.04988       6.863665  99.93148 13.86086 83.63993 13.72133 16.29155       19.50380 
1 1 1 1   16 17 o 72.45007 8.300734  16.15288       3.125845  14.88385       3.627128  19.81581       6.162278  68.89883 8.802474 76.00131 14.07570 -7.102486      16.60147 
1 1 1 1   16 18 o 100.4673 7.534920  31.39103       4.433797  25.90862       5.632508  40.32281       7.189279  89.49722 10.52316 111.4374 10.78718 -21.94020      15.06984 
1 1 1 1   16 19 o 35.27561 9.661420  3.252424       2.703784  2.573008       3.226062  4.856168       4.956468  31.24075 12.10355 39.31047 15.06241 -8.069723      19.32284 
1 1 1 1   16 20 o 26.09382 8.319430  -0.4152786     2.416725  -0.3707962     2.791060  -0.5485476     4.831026  22.98748 10.19622 29.20017 13.14872 -6.212685      16.63886 
1 1 1 1   16 21 o 51.95643 9.724591  9.664835       3.131361  6.433545       4.046050  14.49099       4.944743  41.51074 13.87331 62.40211 13.63092 -20.89137      19.44918 
1 1 1 1   17 0  o 82.96854 8.866451  21.09341       4.399563  21.09341       4.399563  0.000000       0.000000  82.96854 8.866451 ?        ?        ?              ?        
1 1 1 1   17 1  o 42.83036 12.75599  5.869897       3.511412  5.869897       3.511412  0.000000       0.000000  42.83036 12.75599 ?        ?        ?              ?        
1 1 1 1   17 2  o 109.0983 8.166519  36.34617       5.328454  36.34617       5.328454  0.000000       0.000000  109.0983 8.166519 ?        ?        ?              ?        
1 1 1 1   17 3  o 138.1751 8.015836  58.27338       6.624068  58.27338       6.624068  0.000000       0.000000  138.1751 8.015836 ?        ?        ?              ?        
1 1 1 1   17 4  o 203.4625 8.686982  126.8553       10.57060  126.8553       10.57060  0.000000       0.000000  203.4625 8.686982 ?        ?        ?              ?        
1 1 1 1   17 5  o 76.00224 9.336185  17.77998       4.243676  17.77998       4.243676  0.000000       0.000000  76.00224 9.336185 ?        ?        ?              ?        
1 1 1 1   17 6  o 83.57104 12.70457  22.05754       6.349831  22.05754       6.349831  0.000000       0.000000  83.57104 12.70457 ?        ?        ?              ?        
1 1 1 1   17 7  o 53.11131 12.82902  9.267231       4.029222  9.267231       4.029222  0.000000       0.000000  53.11131 12.82902 ?        ?        ?              ?        
1 1 1 1   17 8  o 140.4982 8.348505  60.59582       7.014968  60.59582       7.014968  0.000000       0.000000  140.4982 8.348505 ?        ?        ?              ?        
1 1 1 1   17 9  o 87.22904 15.93538  25.63946       8.006890  25.63946       8.006890  0.000000       0.000000  87.22904 15.93538 ?        ?        ?              ?        
1 1 1 1   17 10 o 43.05593 17.01098  4.495944       6.476801  4.495944       6.476801  0.000000       0.000000  43.05593 17.01098 ?        ?        ?              ?        
1 1 1 1   17 11 o 119.1328 8.016590  43.72757       5.711725  43.72757       5.711725  0.000000       0.000000  119.1328 8.016590 ?        ?        ?              ?        
1 1 1 1   17 12 o 138.1732 8.234872  59.09706       6.804983  59.09706       6.804983  0.000000       0.000000  138.1732 8.234872 ?        ?        ?              ?        
1 1 1 1   17 13 o 45.66522 12.98806  7.053407       3.715759  7.053407       3.715759  0.000000       0.000000  45.66522 12.98806 ?        ?        ?              ?        
1 1 1 1   17 14 o 79.96419 7.654216  20.11569       3.616756  17.51384       4.696852  23.90593       5.668917  73.85557 10.63353 86.07281 11.01255 -12.21725      15.30843 
1 1 1 1   17 15 o 33.40267 9.525333  2.529942       2.833192  2.761775       3.473961  2.069480       4.895914  32.54784 12.57390 34.25750 14.31171 -1.709667      19.05067 
1 1 1 1   17 16 o 50.35409 9.543550  9.460497       2.897226  10.42998       3.503858  7.364807       5.151572  55.54345 10.93718 45.16472 15.64275 10.37873       19.08710 
1 1 1 1   17 17 o 56.75134 9.625132  10.72191       3.025848  8.935481       3.606164  14.97173       5.562088  50.29066 12.13014 63.21201 14.94765 -12.92136      19.25026 
1 1 1 1   17 18 o 58.83233 9.533500  12.41295       3.161534  11.51122       3.905050  14.12839       5.386103  57.03888 11.83524 60.62579 14.94917 -3.586906      19.06700 
1 1 1 1   18 0  o 26.99572 11.54344  0.2319340      3.309766  0.2319340      3.309766  0.000000       0.000000  26.99572 11.54344 ?        ?        ?              ?        
1 1 1 1   18 1  o 50.39221 13.38178  8.493037       4.100776  8.493037       4.100776  0.000000       0.000000  50.39221 13.38178 ?        ?        ?              ?        
1 1 1 1   18 2  o 23.71617 11.36924  -5.888597      4.630640  -5.888597      4.630640  0.000000       0.000000  23.71617 11.36924 ?        ?        ?              ?        
1 1 1 1   18 3  o 61.87679 15.93279  13.24702       5.931562  13.24702       5.931562  0.000000       0.000000  61.87679 15.93279 ?        ?        ?              ?        
1 1 1 1   18 4  o 53.11770 13.44291  9.494129       4.274170  9.494129       4.274170  0.000000       0.000000  53.11770 13.44291 ?        ?        ?              ?        
1 1 1 1   18 5  o 53.41952 11.70104  9.415829       3.634836  9.415829       3.634836  0.000000       0.000000  53.41952 11.70104 ?        ?        ?              ?        
1 1 1 1   18 6  o 57.99553 12.36734  11.19307       4.158659  11.19307       4.158659  0.000000       0.000000  57.99553 12.36734 ?        ?        ?              ?        
1 1 1 1   18 7  o 94.30793 9.342677  27.86735       5.269457  27.86735       5.269457  0.000000       0.000000  94.30793 9.342677 ?        ?        ?              ?        
1 1 1 1   18 8  o 33.40707 12.94687  2.739175       3.692163  2.739175       3.692163  0.000000       0.000000  33.40707 12.94687 ?        ?        ?              ?        
1 1 1 1   18 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   18 10 f 25.68662 11.46468  -0.8066681     3.585283  -0.8066681     3.585283  0.000000       0.000000  25.68662 11.46468 ?        ?        ?              ?        
1 1 1 1   18 11 o 81.64895 9.459548  21.29382       4.619205  21.29382       4.619205  0.000000       0.000000  81.64895 9.459548 ?        ?        ?              ?        
1 1 1 1   18 12 o 34.68565 12.86507  3.634770       3.550392  3.634770       3.550392  0.000000       0.000000  34.68565 12.86507 ?        ?        ?              ?        
1 1 1 1   18 13 o 37.01635 15.73640  2.848885       6.086319  2.848885       6.086319  0.000000       0.000000  37.01635 15.73640 ?        ?        ?              ?        
1 1 1 1   18 14 o 34.60092 14.85503  2.178386       5.520880  2.178386       5.520880  0.000000       0.000000  34.60092 14.85503 ?        ?        ?              ?        
1 1 1 1   18 15 o 21.50148 9.983698  -1.868362      3.081778  -1.868362      3.081778  0.000000       0.000000  21.50148 9.983698 ?        ?        ?              ?        
1 1 1 1   19 0  f 43.92389 15.84839  6.519887       5.330696  6.519887       5.330696  0.000000       0.000000  43.92389 15.84839 ?        ?        ?              ?        
1 1 1 1   19 1  o 64.65337 16.33713  15.45629       6.319604  15.45629       6.319604  0.000000       0.000000  64.65337 16.33713 ?        ?        ?              ?        
1 1 1 1   19 2  f 44.18835 16.45284  6.520293       5.817791  6.520293       5.817791  0.000000       0.000000  44.18835 16.45284 ?        ?        ?              ?        
1 1 1 1   19 3  o 40.53517 14.42912  5.432558       4.403909  5.432558       4.403909  0.000000       0.000000  40.53517 14.42912 ?        ?        ?              ?        
1 1 1 1   19 4  o 31.16067 12.64761  2.016599       3.680237  2.016599       3.680237  0.000000       0.000000  31.16067 12.64761 ?        ?        ?              ?        
1 1 1 1   19 5  o 100.1700 9.006085  32.01400       5.395354  32.01400       5.395354  0.000000       0.000000  100.1700 9.006085 ?        ?        ?              ?        
1 1 1 1   19 6  o 43.55230 13.75294  6.738376       4.007072  6.738376       4.007072  0.000000       0.000000  43.55230 13.75294 ?        ?        ?              ?        
1 1 1 1   19 7  o 49.87934 13.52050  8.989869       4.134295  8.989869       4.134295  0.000000       0.000000  49.87934 13.52050 ?        ?        ?              ?        
1 1 1 1   19 8  o 65.46718 11.77554  14.81034       4.441009  14.81034       4.441009  0.000000       0.000000  65.46718 11.77554 ?        ?        ?              ?        
1 1 1 1   19 9  o 95.93386 9.075220  29.86599       5.206854  29.86599       5.206854  0.000000       0.000000  95.93386 9.075220 ?        ?        ?              ?        
1 1 1 1   19 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 1   20 0  o 28.28663 12.00829  1.241070       3.535281  1.241070       3.535281  0.000000       0.000000  28.28663 12.00829 ?        ?        ?              ?        
1 1 1 2   0  0  o 41.14055 0.9467711 5.170831       0.2229549 4.726640       0.3625033 5.441091       0.2827605 39.66831 1.533196 42.61279 1.111221 -0.000000      0.000000 
1 1 1 2   0  1  o 13.74951 5.917647  0.3909867      0.9327672 -0.8785545E-01 1.285789  0.9229311      1.355211  11.79566 7.653224 15.70337 9.027866 -0.000000      0.000000 
1 1 1 2   0  2  o 460.6029 19.79172  646.2496       54.05827  642.9233       76.23016  649.6146       76.67165  459.3997 27.98316 461.8061 27.99628 -0.000000      0.000000 
1 1 1 2   0  3  o 335.8546 15.00837  342.8726       29.86834  344.9864       42.10939  340.7324       42.37225  336.9444 21.08581 334.7649 21.36337 -0.000000      0.000000 
1 1 1 2   0  4  f 51.26284 8.859038  9.154511       2.351550  9.483739       3.289159  8.810282       3.363266  52.67110 11.97916 49.85458 13.05489 -0.000000      0.000000 
1 1 1 2   0  5  o 555.0012 20.48929  950.4101       63.77856  978.9753       78.99189  896.9138       108.1000  568.9611 23.30305 541.0412 33.70775 -0.000000      0.000000 
1 1 1 2   0  6  o 688.5120 25.33709  1481.398       97.17331  1542.699       120.0249  1364.774       165.5510  712.8996 28.25198 664.1245 42.06777 -0.000000      0.000000 
1 1 1 2   0  7  o 1130.319 33.58655  3971.696       226.1255  4004.708       319.5965  3938.603       319.9834  1135.262 47.25786 1125.376 47.73803 -0.000000      0.000000 
1 1 1 2   0  8  f 476.2171 14.69294  687.3525       41.63129  653.4104       58.62276  721.8864       59.13160  464.1536 21.21926 488.2807 20.32912 -0.000000      0.000000 
1 1 1 2   0  9  o 373.7886 16.97135  422.7659       37.76116  422.7659       37.76116  0.000000       0.000000  373.7886 16.97135 373.7886 16.97135 -0.000000      0.000000 
1 1 1 2   0  10 o 23.52920 8.548848  2.407584       1.541742  2.764221       2.207879  2.068195       2.153829  25.03267 12.33390 22.02572 11.84087 -0.000000      0.000000 
1 1 1 2   0  11 o 160.3233 10.34076  77.98343       9.820467  77.98343       9.820467  0.000000       0.000000  160.3233 10.34076 160.3233 10.34076 -0.000000      0.000000 
1 1 1 2   0  12 o 229.4848 8.718139  159.0951       11.86493  146.6692       16.49312  172.4233       17.08142  220.0657 12.62663 238.9039 12.02464 -0.000000      0.000000 
1 1 1 2   0  13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 2   0  14 o 739.2108 30.95534  1663.753       136.3060  1663.753       136.3060  0.000000       0.000000  739.2108 30.95534 739.2108 30.95534 -0.000000      0.000000 
1 1 1 2   0  15 o 97.84794 7.080746  29.34681       4.017293  26.14754       5.442290  33.17710       5.954868  91.78133 10.24111 103.9146 9.780977 -0.000000      0.000000 
1 1 1 2   0  16 o 415.3037 13.22174  521.3484       32.67490  526.7384       45.71571  515.7194       46.71918  417.5838 18.38637 413.0236 19.00525 -0.000000      0.000000 
1 1 1 2   0  17 o 511.0308 15.60105  791.0568       47.40950  736.6644       66.41863  847.5579       67.69388  492.8497 22.64237 529.2119 21.46845 -0.000000      0.000000 
1 1 1 2   0  18 o 52.66270 12.37113  10.68937       3.586359  8.052165       4.930621  13.65204       5.226014  43.39268 18.58726 61.93272 16.33073 -0.000000      0.000000 
1 1 1 2   0  19 o 230.1909 9.094652  160.3316       12.41504  156.0515       17.04680  165.1661       18.11708  226.9443 12.64950 233.4374 13.07061 -0.000000      0.000000 
1 1 1 2   0  20 o 167.0333 11.28789  84.88959       11.15797  84.88959       11.15797  0.000000       0.000000  167.0333 11.28789 167.0333 11.28789 -0.000000      0.000000 
1 1 1 2   0  21 o 221.1743 8.955130  147.8180       11.72257  134.7320       15.96032  163.1467       17.27393  210.4654 12.78801 231.8832 12.53971 -0.000000      0.000000 
1 1 1 2   0  22 o 493.3508 15.50542  748.3690       45.53311  732.4843       63.57504  765.0989       65.24451  487.9753 21.88444 498.7263 21.97141 -0.000000      0.000000 
1 1 1 2   0  23 o 32.00795 12.58336  2.486388       3.629304  -0.3035607     4.449175  8.034790       6.274300  21.79582 14.17691 42.22008 20.79373 -0.000000      0.000000 
1 1 1 2   0  24 o 42.90801 16.60481  7.615822       4.048769  7.615822       4.048769  0.000000       0.000000  42.90801 16.60481 42.90801 16.60481 -0.000000      0.000000 
1 1 1 2   0  25 o 308.8848 15.16940  292.8633       27.86866  292.8633       27.86866  0.000000       0.000000  308.8848 15.16940 308.8848 15.16940 -0.000000      0.000000 
1 1 1 2   0  26 o 125.8374 15.84806  50.62847       11.41319  0.000000       0.000000  50.62847       11.41319  125.8374 15.84806 125.8374 15.84806 -0.000000      0.000000 
1 1 1 2   0  27 f 198.7385 17.15986  124.5099       20.04605  0.000000       0.000000  124.5099       20.04605  198.7385 17.15986 198.7385 17.15986 -0.000000      0.000000 
1 1 1 2   0  28 o 31.48024 12.32448  4.202510       3.151215  4.418965       3.616955  3.520630       6.419687  31.21960 15.71147 31.74088 18.99265 -0.000000      0.000000 
1 1 1 2   0  29 o 108.6788 11.50210  37.12285       7.284424  37.12285       7.284424  0.000000       0.000000  108.6788 11.50210 108.6788 11.50210 -0.000000      0.000000 
1 1 1 2   0  30 o 99.93291 12.13349  31.82091       6.966942  31.82091       6.966942  0.000000       0.000000  99.93291 12.13349 99.93291 12.13349 -0.000000      0.000000 
1 1 1 2   0  31 o 24.16388 15.17267  1.190963       4.573907  1.190963       4.573907  0.000000       0.000000  24.16388 15.17267 24.16388 15.17267 -0.000000      0.000000 
1 1 1 2   0  32 o 162.6488 10.18374  80.84120       9.123375  73.73713       10.94715  96.99549       16.50788  152.8900 12.14871 172.4076 16.34757 -0.000000      0.000000 
1 1 1 2   0  33 o 111.2472 15.09420  48.13662       7.150708  51.58150       8.345017  38.61867       13.87113  127.3867 11.15011 95.10776 28.05377 -0.000000      0.000000 
1 1 1 2   0  34 o 168.7795 11.89671  91.78394       11.87156  91.78394       11.87156  0.000000       0.000000  168.7795 11.89671 168.7795 11.89671 -0.000000      0.000000 
1 1 1 2   0  35 o 111.6104 11.59857  41.21801       7.550589  41.21801       7.550589  0.000000       0.000000  111.6104 11.59857 111.6104 11.59857 -0.000000      0.000000 
1 1 1 2   1  0  o 341.5194 11.12300  350.5750       22.71109  340.9509       32.17204  360.1351       32.06488  336.8204 15.97107 346.2185 15.48578 -9.398071      22.24600 
1 1 1 2   1  1  o 162.4143 6.140752  79.04278       5.961091  76.31074       8.464370  81.73119       8.396551  159.6232 8.866504 165.2055 8.498262 -5.582352      12.28150 
1 1 1 2   1  2  o 287.8456 9.311224  248.6430       16.02833  246.3003       22.70750  250.9693       22.62768  286.4878 13.25308 289.2034 13.08248 -2.715668      18.62245 
1 1 1 2   1  3  o 193.8817 6.976204  112.7301       8.076918  120.1471       11.44259  105.3650       11.40249  200.2552 9.554202 187.5083 10.16794 12.74693       13.95241 
1 1 1 2   1  4  o 111.1436 4.664917  37.03397       3.090893  33.46953       4.354404  40.65388       4.388155  105.7399 6.885631 116.5473 6.295545 -10.80747      9.329834 
1 1 1 2   1  5  o 406.4990 12.11740  498.1649       29.35023  490.8762       43.23049  504.3974       39.97533  403.6060 17.90962 409.3920 16.32700 -5.785980      24.23480 
1 1 1 2   1  6  o 554.1364 13.49926  927.2701       44.73749  924.6301       63.17852  929.9253       63.35859  553.3452 19.09093 554.9275 19.09075 -1.582275      26.99852 
1 1 1 2   1  7  o 274.3842 8.499790  224.3182       13.65702  235.0678       21.86518  217.4418       17.48783  279.6151 13.07513 269.1533 10.86401 10.46188       16.99958 
1 1 1 2   1  8  o 299.6024 9.223420  272.4580       16.07362  280.9339       20.65508  259.4441       25.59384  305.7946 11.29408 293.4101 14.58526 12.38452       18.44684 
1 1 1 2   1  9  o 94.72652 6.970682  26.88533       3.949054  0.000000       0.000000  26.88533       3.949054  ?        ?        94.72652 6.970682 ?              ?        
1 1 1 2   1  10 o 369.5109 11.83197  413.0810       26.14618  418.6838       37.16765  407.5922       36.78785  371.9980 16.70622 367.0238 16.75961 4.974213       23.66394 
1 1 1 2   1  11 o 402.3387 12.68564  487.2430       30.52463  487.2430       30.52463  0.000000       0.000000  402.3387 12.68564 ?        ?        ?              ?        
1 1 1 2   1  12 o 313.6252 14.69328  296.4755       27.55979  0.000000       0.000000  296.4755       27.55979  ?        ?        313.6252 14.69328 ?              ?        
1 1 1 2   1  13 o 445.9526 11.83945  596.0754       29.92850  587.8938       36.74912  612.1893       51.57388  442.0469 13.90056 449.8582 19.16937 -7.811371      23.67890 
1 1 1 2   1  14 f 543.2441 15.01763  894.9579       47.57561  884.0830       75.96908  901.9748       61.02390  539.7931 23.53224 546.6951 18.66416 -6.901978      30.03526 
1 1 1 2   1  15 o 45.74716 14.85286  6.077119       4.649282  0.000000       0.000000  6.077119       4.649282  ?        ?        45.74716 14.85286 ?              ?        
1 1 1 2   1  16 o 460.0544 12.79668  634.9451       34.40693  654.2601       55.18768  622.6636       44.00647  465.3531 19.82957 454.7558 16.18050 10.59723       25.59336 
1 1 1 2   1  17 o 156.5910 6.902078  70.75201       6.177164  82.92127       10.74140  64.73874       7.550647  166.2160 10.80542 146.9660 8.590552 19.25006       13.80416 
1 1 1 2   1  18 o 432.4910 10.31164  567.6969       26.37164  591.0586       35.21166  537.8525       39.79838  443.0019 13.29030 421.9802 15.76983 21.02164       20.62327 
1 1 1 2   1  19 o 290.2806 10.27807  255.2893       17.79677  243.1538       25.70024  266.4699       24.66832  283.5016 15.15778 297.0596 13.88512 -13.55798      20.55614 
1 1 1 2   1  20 o 289.6379 7.644471  252.3832       13.16330  249.8265       17.63925  255.5964       19.77464  288.0937 10.23765 291.1820 11.35528 -3.088318      15.28894 
1 1 1 2   1  21 o 536.2356 12.52125  879.1349       39.85828  867.4091       53.08831  894.2841       60.34208  532.8777 16.65808 539.5934 18.69853 -6.715637      25.04250 
1 1 1 2   1  22 o 52.20449 9.510681  8.163552       2.950919  11.01075       4.782749  6.413460       3.749726  58.98552 13.80253 45.42347 13.08825 13.56206       19.02136 
1 1 1 2   1  23 o 135.6746 8.816658  55.56091       7.153997  0.000000       0.000000  55.56091       7.153997  ?        ?        135.6746 8.816658 ?              ?        
1 1 1 2   1  24 o 125.7183 12.65973  48.36851       9.518518  48.36851       9.518518  0.000000       0.000000  125.7183 12.65973 ?        ?        ?              ?        
1 1 1 2   1  25 o 88.51802 9.630974  22.70074       3.963968  21.54723       4.395643  27.72346       9.172352  84.34058 8.714441 92.69546 17.17793 -8.354881      19.26195 
1 1 1 2   1  26 o 200.0103 7.250522  120.3044       8.399544  115.1378       10.53458  129.3213       13.91706  194.6534 9.049176 205.3672 11.33105 -10.71384      14.50104 
1 1 1 2   1  27 o 177.7122 7.164164  95.49254       7.316076  92.59975       9.099724  100.7807       12.30328  174.4751 8.720640 180.9493 11.36888 -6.474136      14.32833 
1 1 1 2   1  28 o 172.6097 11.25581  91.99109       11.61952  0.000000       0.000000  91.99109       11.61952  ?        ?        172.6097 11.25581 ?              ?        
1 1 1 2   1  29 o 131.7491 8.575498  51.43221       6.567912  72.34196       10.60957  38.43996       8.363068  152.6149 11.62397 110.8833 12.61110 41.73154       17.15100 
1 1 1 2   1  30 o 146.8300 7.238049  66.96977       6.208130  65.26304       9.814042  68.10832       8.015681  144.7087 11.33984 148.9513 8.998081 -4.242538      14.47610 
1 1 1 2   1  31 o 106.1218 7.227660  35.03321       4.580029  37.83883       6.596036  32.42115       6.364447  110.3110 9.998111 101.9326 10.44002 8.378433       14.45532 
1 1 1 2   1  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 2   1  33 o 86.56519 8.042108  24.31903       4.091728  24.06361       5.318358  24.68950       6.405170  86.65969 10.26158 86.47069 12.38555 0.1890030      16.08422 
1 1 1 2   1  34 o 98.10366 7.296839  31.47866       4.264839  32.88305       6.361206  30.33196       5.748078  99.79233 10.65850 96.41499 9.968545 3.377335       14.59368 
1 1 1 2   1  35 o 86.23044 8.055789  25.69217       4.133181  24.60492       6.046383  26.64585       5.662849  83.82368 12.06098 88.63721 10.68249 -4.813530      16.11158 
1 1 1 2   2  0  o 143.3720 6.575639  61.59816       5.636415  60.06533       7.997897  63.11061       7.944559  141.5954 9.444530 145.1487 9.151883 -3.553268      13.15128 
1 1 1 2   2  1  o 378.0663 11.87748  430.1444       26.84055  413.9225       37.98785  446.3160       37.92875  370.9012 17.12538 385.2314 16.46268 -14.33014      23.75496 
1 1 1 2   2  2  o 356.8963 11.35886  383.4323       24.19946  411.1485       34.26889  355.8635       34.17770  369.8442 15.49298 343.9483 16.61512 25.89587       22.71771 
1 1 1 2   2  3  o 101.5128 4.633419  30.31359       2.777889  34.15949       4.366517  27.69878       3.600444  106.8243 6.834692 96.20139 6.257896 10.62287       9.266837 
1 1 1 2   2  4  o 295.7943 9.559178  262.6691       16.84864  264.1697       24.94822  261.4107       22.84552  296.5168 14.06838 295.0718 12.94575 1.445068       19.11836 
1 1 1 2   2  5  o 500.6345 15.10243  758.5464       45.21790  762.6876       64.01216  754.4219       63.88356  502.0087 21.32087 499.2603 21.39517 2.748413       30.20485 
1 1 1 2   2  6  o 336.6858 10.51414  337.9395       21.06180  297.7162       28.32144  387.7102       31.50384  314.4583 15.05934 358.9133 14.67667 -44.45496      21.02828 
1 1 1 2   2  7  o 344.0089 22.38905  379.7691       29.78272  347.7151       83.53683  384.4368       31.87749  330.8511 42.21814 357.1666 14.92337 -26.31549      44.77810 
1 1 1 2   2  8  o 396.2153 11.25051  471.6757       26.17062  461.7852       33.76374  486.5609       41.42059  391.3843 14.42450 401.0463 17.26933 -9.661987      22.50102 
1 1 1 2   2  9  o 117.5635 9.438880  41.48326       6.636504  41.48326       6.636504  0.000000       0.000000  117.5635 9.438880 ?        ?        ?              ?        
1 1 1 2   2  10 o 491.0147 13.65110  735.2594       39.13602  747.0518       50.42732  717.3998       62.05909  496.8421 16.97076 485.1874 21.38698 11.65466       27.30219 
1 1 1 2   2  11 o 412.3744 12.28878  512.8818       30.23508  537.7599       44.66471  491.8390       41.07786  421.4796 17.71910 403.2691 17.03204 18.21054       24.57756 
1 1 1 2   2  12 o 586.9095 15.97220  1043.261       54.94561  1073.170       87.31371  1023.651       70.69952  592.8819 24.62453 580.9372 20.34890 11.94470       31.94441 
1 1 1 2   2  13 o 441.2182 13.85733  589.6661       36.50436  555.2108       51.92339  623.3406       51.33163  428.2799 20.27164 454.1565 18.89876 -25.87659      27.71466 
1 1 1 2   2  14 o 218.8098 7.105647  141.2917       8.898392  136.1047       10.98753  151.1778       15.16894  213.1402 8.619624 224.4795 11.29880 -11.33929      14.21129 
1 1 1 2   2  15 o 540.7053 16.30879  885.8361       52.71888  918.2062       74.90550  854.0635       74.21085  550.5897 22.74780 530.8210 23.37615 19.76862       32.61758 
1 1 1 2   2  16 o 576.4949 15.69276  1003.140       52.95076  1027.008       84.42471  987.6627       67.98476  581.3691 24.28126 571.6206 19.88646 9.748535       31.38552 
1 1 1 2   2  17 o 525.5379 14.22104  825.4745       43.88157  897.5760       70.13993  779.1024       56.24972  543.5923 21.57475 507.4835 18.53327 36.10876       28.44208 
1 1 1 2   2  18 o 455.8090 20.10576  632.1074       54.80872  632.1074       54.80872  0.000000       0.000000  455.8090 20.10576 ?        ?        ?              ?        
1 1 1 2   2  19 o 367.1827 10.06533  399.4230       21.10405  381.3392       25.95058  434.7406       36.26574  355.6823 12.19940 378.6830 16.01306 -23.00070      20.13066 
1 1 1 2   2  20 o 224.7567 7.993896  153.6013       10.45737  146.5501       16.62916  158.2139       13.44964  220.2216 12.62595 229.2918 9.807898 -9.070160      15.98779 
1 1 1 2   2  21 o 220.1445 7.919234  146.9141       10.20632  143.8247       16.08179  148.9977       13.20695  217.9621 12.33694 222.3270 9.932627 -4.364883      15.83847 
1 1 1 2   2  22 o 229.1546 9.089362  158.3459       12.45685  158.3459       12.45685  0.000000       0.000000  229.1546 9.089362 ?        ?        ?              ?        
1 1 1 2   2  23 o 53.68993 8.616893  10.43328       2.783155  13.65341       3.390804  3.784651       4.872278  67.27151 8.428013 40.10834 15.03236 27.16317       17.23379 
1 1 1 2   2  24 o 128.7027 6.046433  49.46458       4.606379  40.51469       6.180998  60.64467       6.908320  115.7045 8.932273 141.7008 8.151805 -25.99630      12.09287 
1 1 1 2   2  25 o 124.0782 6.766243  44.72745       4.827549  39.86761       5.931667  54.26154       8.308167  114.7146 8.645930 133.4419 10.41038 -18.72729      13.53249 
1 1 1 2   2  26 o 224.9658 7.750408  153.9389       9.948265  151.4238       12.30620  158.6823       16.90040  223.1135 9.222563 226.8180 12.45872 -3.704422      15.50082 
1 1 1 2   2  27 o 30.43645 8.548787  0.8818361      2.273665  -0.4580635     2.784288  3.563782       3.939154  23.79048 10.37993 37.08242 13.58617 -13.29194      17.09757 
1 1 1 2   2  28 o 87.09999 7.519022  23.69002       3.797529  24.91509       4.893222  21.83472       6.021752  90.31524 9.059153 83.88474 12.00310 6.430496       15.03804 
1 1 1 2   2  29 o 109.6340 7.101655  37.67049       4.510056  40.20846       5.832032  33.89462       7.113545  114.7569 8.497568 104.5111 11.38092 10.24584       14.20331 
1 1 1 2   2  30 o 46.81255 9.339352  6.984203       2.859698  4.141178       3.989149  9.989836       4.101643  38.31702 13.72291 55.30807 12.67185 -16.99104      18.67870 
1 1 1 2   2  31 o 242.2871 10.27088  188.7907       14.72037  204.7101       22.86738  177.5261       19.23590  249.8465 15.30371 234.7276 13.70257 15.11891       20.54177 
1 1 1 2   2  32 o 89.71822 7.566060  25.44587       4.029151  26.21587       6.114774  24.85502       5.356400  90.62740 11.28170 88.80903 10.08485 1.818367       15.13212 
1 1 1 2   2  33 o 70.59844 28.82707  27.17169       19.26150  0.000000       0.000000  27.17169       19.26150  ?        ?        70.59844 28.82707 ?              ?        
1 1 1 2   2  34 f 50.54098 13.33116  9.252011       3.739199  9.463361       3.811017  3.802427       19.35183  51.67374 12.47374 49.40822 23.56449 2.265518       26.66232 
1 1 1 2   3  0  o 260.0005 8.903945  202.9341       13.84002  210.0440       19.62267  195.8960       19.52320  264.5473 12.40248 255.4537 12.77887 9.093613       17.80789 
1 1 1 2   3  1  o 141.7103 6.528410  60.20456       5.529978  58.29891       7.852670  62.07937       7.788860  139.4788 9.413754 143.9418 9.047750 -4.463013      13.05682 
1 1 1 2   3  2  o 99.65677 6.038241  29.92113       3.564170  25.06166       5.024694  34.84223       5.056451  91.45229 9.186894 107.8613 7.838519 -16.40897      12.07648 
1 1 1 2   3  3  o 591.5930 17.71727  1065.028       62.58065  995.8385       88.54892  1134.071       88.45596  572.0530 25.88217 611.1331 24.20165 -39.08014      35.43454 
1 1 1 2   3  4  o 277.6143 13.25972  231.6121       22.01519  0.000000       0.000000  231.6121       22.01519  ?        ?        277.6143 13.25972 ?              ?        
1 1 1 2   3  5  o 505.3928 32.40996  812.0350       64.02573  815.9315       179.9274  811.4701       68.50999  493.8976 60.91357 516.8879 22.16212 -22.99026      64.81992 
1 1 1 2   3  6  f 373.3438 22.98193  419.6288       33.73958  415.4115       36.00579  450.0022       96.62835  370.9771 16.22852 375.7104 43.00362 -4.733398      45.96386 
1 1 1 2   3  7  o 126.2740 8.270984  47.85710       5.842926  47.71257       7.099380  48.16055       10.28659  126.0975 9.413861 126.4506 13.60205 -0.3531113     16.54197 
1 1 1 2   3  8  o 388.1524 11.92689  455.3024       27.63188  447.5003       37.76574  464.2909       40.53592  384.6982 16.41465 391.6065 17.30788 -6.908295      23.85379 
1 1 1 2   3  9  o 276.1031 9.717115  230.6688       15.93750  221.1125       23.66959  238.5949       21.55638  270.7074 14.61989 281.4987 12.80422 -10.79129      19.43423 
1 1 1 2   3  10 o 132.1752 6.078752  52.39887       4.803802  50.77061       6.772099  54.04797       6.815311  130.1034 8.703385 134.2469 8.488579 -4.143494      12.15750 
1 1 1 2   3  11 o 124.9837 5.604315  47.13305       4.144076  39.12840       5.850353  55.19407       5.870920  114.2376 8.563014 135.7297 7.232440 -21.49212      11.20863 
1 1 1 2   3  12 f 687.7598 20.19455  1453.631       82.77661  1416.193       121.2537  1486.306       113.2803  678.6335 29.87537 696.8860 27.17980 -18.25244      40.38910 
1 1 1 2   3  13 o 179.4853 6.290031  96.17918       6.736846  91.32172       9.160194  101.9017       9.942492  174.5729 8.773673 184.3976 9.015578 -9.824692      12.58006 
1 1 1 2   3  14 f 520.9150 22.26693  821.4112       69.37027  0.000000       0.000000  821.4112       69.37027  ?        ?        520.9150 22.26693 ?              ?        
1 1 1 2   3  15 o 370.8906 10.35666  416.3701       21.71639  422.2597       26.77500  405.0471       37.12525  375.0913 11.93565 366.6899 16.92872 8.401398       20.71331 
1 1 1 2   3  16 f 248.3827 7.754804  183.4125       11.03619  179.2442       13.68785  191.1563       18.65676  244.5088 9.360399 252.2565 12.36652 -7.747711      15.50961 
1 1 1 2   3  17 o 243.9635 7.708310  176.4162       10.76064  170.9301       13.30045  186.8112       18.30824  238.6928 9.317099 249.2342 12.28266 -10.54144      15.41662 
1 1 1 2   3  18 o 312.6799 14.86064  295.4223       27.78969  0.000000       0.000000  295.4223       27.78969  ?        ?        312.6799 14.86064 ?              ?        
1 1 1 2   3  19 o 217.0259 8.746676  142.2312       11.32887  139.9758       16.49039  144.2471       15.59037  215.3261 12.80524 218.7257 11.91819 -3.399536      17.49335 
1 1 1 2   3  20 o 418.1091 13.32080  529.3727       33.30936  529.3727       33.30936  0.000000       0.000000  418.1091 13.32080 ?        ?        ?              ?        
1 1 1 2   3  21 o 203.3699 8.082776  123.6396       9.700960  133.8523       15.22344  116.6571       12.58775  210.2168 12.10874 196.5231 10.70997 13.69363       16.16555 
1 1 1 2   3  22 o 247.5335 8.041821  186.4564       11.30927  187.8992       13.99963  183.7463       19.18707  249.4694 9.383246 245.5977 13.06286 3.871704       16.08364 
1 1 1 2   3  23 o 188.1833 8.551870  108.1586       9.586721  105.6641       14.10142  110.3023       13.07234  185.9834 12.67775 190.3832 11.48096 -4.399826      17.10374 
1 1 1 2   3  24 o 145.6562 6.130514  63.07768       5.287493  56.42355       6.909736  72.47953       8.213397  136.5905 8.458523 154.7218 8.876158 -18.13127      12.26103 
1 1 1 2   3  25 o 368.2393 9.388607  417.7784       20.50109  412.2075       27.20939  425.0940       31.18046  366.1221 12.42643 370.3566 14.07720 -4.234436      18.77721 
1 1 1 2   3  26 o 109.1871 8.614448  36.89946       5.515944  36.04369       8.629542  37.49065       7.172449  107.7680 13.38911 110.6062 10.84281 -2.838196      17.22890 
1 1 1 2   3  27 o 74.76991 7.988290  15.83522       3.373408  13.28213       4.040031  21.71424       6.130606  65.81895 10.26331 83.72087 12.24400 -17.90192      15.97658 
1 1 1 2   3  28 o 60.66142 8.308791  11.49841       2.870042  10.14928       3.715063  13.49551       4.520008  56.34187 11.41635 64.98097 12.07522 -8.639103      16.61758 
1 1 1 2   3  29 o 198.4796 7.608713  121.9179       8.650683  121.9595       10.80241  121.8435       14.44386  199.5039 9.053631 197.4552 12.23118 2.048706       15.21743 
1 1 1 2   3  30 o 252.1479 9.802150  203.1566       14.75575  189.6140       20.82079  216.8221       20.91510  243.1651 14.31692 261.1306 13.39232 -17.96547      19.60430 
1 1 1 2   3  31 o 204.5060 8.866906  133.6459       10.84357  132.1334       15.19200  135.2169       15.48236  203.3787 12.49002 205.6333 12.58918 -2.254623      17.73381 
1 1 1 2   3  32 o 103.9512 8.947412  33.77938       5.562539  33.77938       5.562539  0.000000       0.000000  103.9512 8.947412 ?        ?        ?              ?        
1 1 1 2   3  33 o 78.57033 10.98186  21.88860       4.551664  22.57930       8.592627  21.61919       5.366426  75.81105 18.99158 81.32961 11.03291 -5.518555      21.96372 
1 1 1 2   3  34 o 62.63084 15.83195  19.09373       7.162464  18.74050       8.099243  20.36122       15.34217  65.90433 19.30690 59.35735 25.09674 6.546982       31.66390 
1 1 1 2   4  0  o 830.6337 24.75472  2140.498       122.9078  2064.730       173.9714  2215.999       173.6647  815.3813 35.67556 845.8862 34.32839 -30.50488      49.50943 
1 1 1 2   4  1  o 268.4934 9.094906  216.6599       14.59819  225.1773       20.76446  208.3358       20.52750  273.7296 12.68389 263.2573 13.03795 10.47235       18.18981 
1 1 1 2   4  2  o 906.8080 38.33262  2574.658       207.8884  0.000000       0.000000  2574.658       207.8884  ?        ?        906.8080 38.33262 ?              ?        
1 1 1 2   4  3  o 326.8239 14.92719  321.8104       29.17683  0.000000       0.000000  321.8104       29.17683  ?        ?        326.8239 14.92719 ?              ?        
1 1 1 2   4  4  o 193.3427 10.75615  112.2495       12.43743  112.2495       12.43743  0.000000       0.000000  193.3427 10.75615 ?        ?        ?              ?        
1 1 1 2   4  5  o 119.2396 9.047801  42.65063       6.452232  42.65063       6.452232  0.000000       0.000000  119.2396 9.047801 ?        ?        ?              ?        
1 1 1 2   4  6  o 317.7918 9.661063  303.2754       18.32458  288.7813       24.96169  320.2160       26.98632  309.6164 13.48043 325.9673 13.84278 -16.35086      19.32213 
1 1 1 2   4  7  o 326.4847 10.66353  321.7822       20.81908  328.3784       29.53911  315.2715       29.34709  329.8309 14.97476 323.1386 15.18553 6.692291       21.32706 
1 1 1 2   4  8  o 275.9778 9.459723  229.4358       15.61156  234.5039       22.18861  224.4676       21.96918  279.0079 13.29742 272.9477 13.45824 6.060150       18.91945 
1 1 1 2   4  9  o 211.8766 7.900318  136.4604       9.868886  123.6981       14.83398  146.5946       13.21869  202.7823 12.23155 220.9709 10.00246 -18.18864      15.80064 
1 1 1 2   4  10 o 472.4285 14.12826  677.4478       39.88562  647.1368       56.46050  707.6438       56.35322  461.7144 20.44678 483.1426 19.50281 -21.42822      28.25651 
1 1 1 2   4  11 o 58.09700 5.789852  11.59958       1.659126  7.555524       2.983175  13.41066       1.996362  49.25286 10.45102 66.94114 4.986547 -17.68827      11.57970 
1 1 1 2   4  12 o 562.8400 16.43266  962.1493       55.18225  970.0731       75.66203  953.1451       80.65612  565.6254 22.36674 560.0546 24.08023 5.570801       32.86531 
1 1 1 2   4  13 o 257.2702 8.309243  196.5151       12.69203  182.2613       16.76504  215.6527       19.42598  246.4845 11.37284 268.0559 12.11745 -21.57141      16.61849 
1 1 1 2   4  14 o 689.3314 18.55520  1446.133       74.87243  1448.098       96.56341  1443.172       118.5616  691.1413 23.36143 687.5215 28.83444 3.619812       37.11039 
1 1 1 2   4  15 o 456.5400 20.52657  630.6939       56.04560  0.000000       0.000000  630.6939       56.04560  ?        ?        456.5400 20.52657 ?              ?        
1 1 1 2   4  16 o 366.4390 14.11283  406.7990       29.49165  408.1484       49.86974  406.0733       36.57208  366.1472 22.77377 366.7307 16.67463 -0.5834045     28.22566 
1 1 1 2   4  17 o 448.3465 19.97136  611.5751       53.55100  611.5751       53.55100  0.000000       0.000000  448.3465 19.97136 ?        ?        ?              ?        
1 1 1 2   4  18 o 90.49250 8.235103  24.57684       4.456849  24.57684       4.456849  0.000000       0.000000  90.49250 8.235103 ?        ?        ?              ?        
1 1 1 2   4  19 f 45.62543 9.842162  6.238909       3.380024  -0.3979873     5.597672  10.04735       4.240318  34.69368 14.92798 56.55718 12.83075 -21.86350      19.68432 
1 1 1 2   4  20 o 250.8268 8.824558  187.9364       13.13549  211.3909       20.16648  170.6530       17.31144  264.1672 12.76453 237.4865 12.18844 26.68077       17.64912 
1 1 1 2   4  21 o 182.5815 7.975089  101.4267       8.521377  98.45467       13.40759  103.4408       11.03736  180.0795 12.44916 185.0835 9.971289 -5.003983      15.95018 
1 1 1 2   4  22 o 181.1237 6.602110  99.18592       7.061196  99.44678       9.287266  98.82853       10.87072  181.5587 8.553121 180.6888 10.05960 0.8698425      13.20422 
1 1 1 2   4  23 o 382.4320 12.76336  457.5020       29.17300  477.8547       42.13603  438.7634       40.43049  390.6028 18.03732 374.2612 18.06292 16.34167       25.52673 
1 1 1 2   4  24 o 194.7636 8.178111  115.1677       9.348270  120.3183       14.84318  111.7816       12.03503  197.9688 12.53672 191.5585 10.50508 6.410294       16.35622 
1 1 1 2   4  25 o 142.6833 6.820619  62.73399       5.541022  64.59164       6.919042  59.41222       9.252260  146.0789 7.919760 139.2878 11.10679 6.791183       13.64124 
1 1 1 2   4  26 o 74.91019 10.90550  18.55352       4.773902  13.47223       7.040694  22.87755       6.494917  63.87025 17.77843 85.95011 12.63516 -22.07986      21.81100 
1 1 1 2   4  27 o 86.21887 10.03689  24.60331       4.821489  19.46251       7.486275  28.24709       6.302694  76.69714 16.78673 95.74060 11.00737 -19.04346      20.07378 
1 1 1 2   4  28 o 62.16298 14.02664  12.62639       5.090805  0.000000       0.000000  12.62639       5.090805  ?        ?        62.16298 14.02664 ?              ?        
1 1 1 2   4  29 o 141.7521 6.802967  61.60652       5.614531  60.78230       7.148510  62.93358       9.070728  140.9713 8.478882 142.5329 10.64096 -1.561630      13.60593 
1 1 1 2   4  30 o 45.86668 14.60462  -1.206983      3.327343  -1.904254      3.396053  15.50340       16.62520  23.71521 10.81504 68.01814 27.13326 -44.30294      29.20923 
1 1 1 2   4  31 f 134.7060 6.655949  56.47365       5.273149  56.12364       6.860415  56.97899       8.243307  134.6913 8.516564 134.7207 10.23107 -0.2932739E-01 13.31190 
1 1 1 2   4  32 o 61.60980 9.742999  13.28106       3.477450  14.44525       4.581668  11.69906       5.340887  65.78050 12.09167 57.43911 15.28057 8.341396       19.48600 
1 1 1 2   4  33 o 37.11787 10.01363  3.955370       2.928824  3.458653       3.553342  5.007890       5.172465  34.23513 12.83623 40.00061 15.37277 -5.765484      20.02725 
1 1 1 2   4  34 o 37.78272 8.712049  5.143601       2.502446  7.150390       3.122341  1.539420       4.184397  44.91351 11.55695 30.65193 13.03979 14.26159       17.42410 
1 1 1 2   5  0  o 254.4138 12.29347  194.6941       18.70516  0.000000       0.000000  194.6941       18.70516  ?        ?        254.4138 12.29347 ?              ?        
1 1 1 2   5  1  o 168.4887 9.936315  85.21962       10.01250  85.21962       10.01250  0.000000       0.000000  168.4887 9.936315 ?        ?        ?              ?        
1 1 1 2   5  2  o 267.2272 12.95991  214.9710       20.71233  214.9710       20.71233  0.000000       0.000000  267.2272 12.95991 ?        ?        ?              ?        
1 1 1 2   5  3  o 233.9843 8.086016  163.2631       11.25720  188.3426       16.71198  142.4315       15.23104  250.3308 11.16265 217.6378 11.70170 32.69302       16.17203 
1 1 1 2   5  4  o 390.7664 12.28014  463.7936       28.51695  526.7286       40.52757  402.0767       40.13343  417.4116 16.23453 364.1211 18.42953 53.29047       24.56028 
1 1 1 2   5  5  o 207.8577 7.912743  130.0396       9.823675  123.8694       13.99875  136.0264       13.78917  202.9597 11.53276 212.7556 10.83704 -9.795975      15.82549 
1 1 1 2   5  6  o 413.4175 12.85173  518.2999       31.74877  544.9360       45.04961  492.0159       44.75097  424.1004 17.76135 402.7347 18.57963 21.36563       25.70347 
1 1 1 2   5  7  o 282.1733 9.484457  239.6353       15.92871  209.1068       22.09985  272.6412       22.97905  263.3890 14.02960 300.9577 12.76675 -37.56870      18.96891 
1 1 1 2   5  8  o 426.2967 13.22323  550.6750       33.71229  554.6661       47.83292  546.7358       47.52137  427.8333 18.69416 424.7600 18.70678 3.073242       26.44646 
1 1 1 2   5  9  o 49.94400 6.128476  7.851156       1.419170  8.006484       1.590886  7.245909       3.140370  51.72084 5.143127 48.16716 11.12570 3.553680       12.25695 
1 1 1 2   5  10 o 441.4361 13.79199  591.0363       36.27768  535.0651       51.43651  646.4360       51.17328  420.3306 20.46135 462.5416 18.49891 -42.21103      27.58399 
1 1 1 2   5  11 o 252.6734 9.175900  192.4666       13.79995  200.5035       18.87094  183.2285       20.23223  258.4286 12.20975 246.9182 13.70075 11.51031       18.35180 
1 1 1 2   5  12 o 276.3541 9.122162  230.6239       14.94049  218.3518       22.34101  240.5525       20.09507  269.5778 13.85710 283.1303 11.86744 -13.55258      18.24432 
1 1 1 2   5  13 o 645.8909 25.78944  1268.473       99.62021  0.000000       0.000000  1268.473       99.62021  ?        ?        645.8909 25.78944 ?              ?        
1 1 1 2   5  14 o 436.0003 23.21442  577.0341       60.53282  0.000000       0.000000  577.0341       60.53282  ?        ?        436.0003 23.21442 ?              ?        
1 1 1 2   5  15 o 374.8104 13.69829  422.7751       30.70608  422.7751       30.70608  0.000000       0.000000  374.8104 13.69829 ?        ?        ?              ?        
1 1 1 2   5  16 o 311.1345 20.47400  294.6017       38.09755  294.6017       38.09755  0.000000       0.000000  311.1345 20.47400 ?        ?        ?              ?        
1 1 1 2   5  17 o 533.5514 16.35052  874.6719       52.15662  905.0291       74.14008  844.9285       73.38688  542.8937 22.83452 524.2091 23.40817 18.68457       32.70104 
1 1 1 2   5  18 f 152.4128 7.903158  70.50126       7.119986  58.10406       10.05018  82.99266       10.08829  138.7628 12.11029 166.0628 10.15778 -27.30002      15.80632 
1 1 1 2   5  19 o 255.5159 8.036654  192.6740       11.83098  181.4478       14.67779  213.4960       19.98975  245.4089 10.00056 265.6230 12.58333 -20.21411      16.07331 
1 1 1 2   5  20 o 202.8126 8.733894  125.6604       10.51149  113.0750       15.29367  136.9287       14.47137  192.9019 13.25650 212.7233 11.37492 -19.82138      17.46779 
1 1 1 2   5  21 o 178.5074 9.676938  96.29486       10.33096  0.000000       0.000000  96.29486       10.33096  ?        ?        178.5074 9.676938 ?              ?        
1 1 1 2   5  22 o 459.4373 14.83402  668.6714       40.71336  712.6885       58.31800  626.8215       56.86429  474.7147 20.54110 444.1598 21.40691 30.55490       29.66804 
1 1 1 2   5  23 o 293.6627 8.540917  263.8793       14.61996  263.8540       18.70869  263.9189       23.43078  294.4013 10.62570 292.9241 13.37474 1.477142       17.08183 
1 1 1 2   5  24 o 25.92592 7.765204  -0.3409247     2.056804  -1.484948      2.585996  1.628901       3.393316  20.94059 9.506184 30.91126 12.28113 -9.970673      15.53041 
1 1 1 2   5  25 o 131.1614 7.849430  53.00167       5.802804  52.06460       9.983033  53.47983       7.131266  129.7126 12.86868 132.6102 8.991730 -2.897659      15.69886 
1 1 1 2   5  26 o 93.42505 7.301041  27.31605       3.966078  23.88141       6.132904  29.78494       5.199679  87.95374 11.65911 98.89635 8.791236 -10.94261      14.60208 
1 1 1 2   5  27 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 2   5  28 o 85.23578 9.054027  22.25259       4.615407  22.25259       4.615407  0.000000       0.000000  85.23578 9.054027 ?        ?        ?              ?        
1 1 1 2   5  29 o 93.19319 7.091934  25.53546       3.796425  22.41524       4.652993  31.74910       6.566183  85.37192 9.113203 101.0145 10.86884 -15.64254      14.18387 
1 1 1 2   5  30 o 151.6600 7.117255  71.83818       6.203192  72.25358       7.792150  71.11941       10.25002  153.1406 8.507865 150.1794 11.41217 2.961243       14.23451 
1 1 1 2   5  31 o 73.17773 8.323442  18.02746       3.384221  20.43795       4.403739  14.55046       5.288967  80.90313 9.101437 65.45235 13.93853 15.45078       16.64688 
1 1 1 2   5  32 o 76.40565 8.421045  19.75000       3.483473  20.54472       4.296608  18.22563       5.950654  80.64680 8.908248 72.16451 14.29332 8.482292       16.84209 
1 1 1 2   5  33 o 93.44196 7.557065  28.61439       4.053291  27.81278       5.054354  30.05886       6.784839  92.87936 9.099134 94.00455 12.06825 -1.125191      15.11413 
1 1 1 2   6  0  o 230.7664 8.221306  160.0893       11.34414  164.3877       16.21288  155.9665       15.87842  233.8036 11.59479 227.7292 11.65849 6.074341       16.44261 
1 1 1 2   6  1  o 73.98483 6.045717  16.32405       2.660046  18.96793       3.912879  14.05227       3.627102  79.53103 8.226471 68.43864 8.861599 11.09239       12.09143 
1 1 1 2   6  2  o 497.6035 15.08881  754.6064       44.88424  782.8096       63.66617  726.7379       63.28732  506.9960 20.99703 488.2111 21.67519 18.78494       30.17762 
1 1 1 2   6  3  o 211.0330 7.709777  132.3594       9.601319  166.2891       14.35237  104.8754       12.91735  235.3091 10.19856 186.7570 11.56512 48.55205       15.41955 
1 1 1 2   6  4  f 36.20750 7.600106  3.926744       1.775502  4.791871       2.609802  3.181324       2.422523  39.32558 10.77675 33.08942 10.71952 6.236160       15.20021 
1 1 1 2   6  5  o 259.1459 9.051087  202.3312       14.01133  193.1091       19.95285  211.3028       19.67998  253.2651 13.17296 265.0268 12.41620 -11.76176      18.10217 
1 1 1 2   6  6  o 52.18993 6.725102  8.135755       2.039404  6.998972       2.669987  9.727880       3.159796  47.43455 9.737890 56.94531 9.278011 -9.510757      13.45020 
1 1 1 2   6  7  o 362.9840 11.53262  397.5179       25.03242  406.7679       35.57824  388.4499       35.22676  367.1868 16.20135 358.7813 16.41710 8.405457       23.06524 
1 1 1 2   6  8  o 171.4632 7.409274  88.38847       7.580617  84.82785       10.95347  91.66162       10.50200  168.1190 10.89403 174.8075 10.04537 -6.688507      14.81855 
1 1 1 2   6  9  o 537.0676 16.78921  881.2552       53.54736  931.1306       72.93846  822.9488       78.86288  554.2386 22.00460 519.8967 25.36350 34.34186       33.57841 
1 1 1 2   6  10 o 241.7315 8.174998  176.0660       11.75109  183.6553       16.00638  167.1934       17.30681  247.4567 10.81553 236.0063 12.26160 11.45042       16.35000 
1 1 1 2   6  11 o 345.6342 21.11960  367.8783       30.32897  361.0912       80.02358  369.0168       32.77402  341.0418 39.23413 350.2267 15.64711 -9.184845      42.23919 
1 1 1 2   6  12 o 197.0374 7.951786  115.9232       9.252152  92.34010       12.61286  143.3962       13.61339  175.3983 12.02381 218.6764 10.40921 -43.27818      15.90357 
1 1 1 2   6  13 o 390.4907 17.62346  460.1095       41.15741  460.1095       41.15741  0.000000       0.000000  390.4907 17.62346 ?        ?        ?              ?        
1 1 1 2   6  14 o 146.9621 7.336568  66.02057       6.327042  74.06562       8.533978  56.20100       9.428292  157.1518 9.079998 136.7724 11.52626 20.37944       14.67314 
1 1 1 2   6  15 o 277.3205 9.899578  232.8285       16.35012  212.6069       23.42514  252.0381       22.83142  265.4035 14.75806 289.2375 13.19872 -23.83401      19.79916 
1 1 1 2   6  16 o 255.4480 9.421768  197.3173       14.36253  188.7639       20.70484  205.2504       19.94010  250.0082 13.84750 260.8878 12.77989 -10.87958      18.84354 
1 1 1 2   6  17 o 281.7108 12.05369  241.1407       19.13175  242.8798       33.18287  240.2747       23.41541  281.6359 19.70061 281.7858 13.89429 -0.1499634     24.10737 
1 1 1 2   6  18 o 133.0878 6.677554  51.08660       5.159487  44.68398       6.424617  62.71640       8.658743  121.8912 8.813098 144.2844 10.03435 -22.39317      13.35511 
1 1 1 2   6  19 o 297.8740 10.49534  271.0899       18.65867  257.8101       26.78346  283.6122       26.00830  290.5461 15.41365 305.2019 14.24881 -14.65579      20.99069 
1 1 1 2   6  20 o 336.2637 11.28719  347.1694       22.68440  357.5046       32.81564  337.7110       31.39282  340.9775 16.09195 331.5500 15.83197 9.427521       22.57438 
1 1 1 2   6  21 o 75.83450 10.45802  18.81249       4.533691  13.87315       6.921573  22.52404       5.999951  65.64637 17.36286 86.02263 11.66242 -20.37626      20.91605 
1 1 1 2   6  22 o 199.6631 8.485917  121.9846       10.08999  108.1788       14.13719  136.3192       14.40539  187.9214 12.57884 211.4048 11.39368 -23.48335      16.97183 
1 1 1 2   6  23 o 146.7765 10.97791  65.79586       9.636565  0.000000       0.000000  65.79586       9.636565  ?        ?        146.7765 10.97791 ?              ?        
1 1 1 2   6  24 o 176.9569 11.58441  96.17644       12.25992  0.000000       0.000000  96.17644       12.25992  ?        ?        176.9569 11.58441 ?              ?        
1 1 1 2   6  25 o 192.6159 13.21007  122.7532       13.05248  126.2148       15.19842  113.0254       25.47806  201.8148 12.59213 183.4171 23.22631 18.39777       26.42013 
1 1 1 2   6  26 o 138.5339 8.752995  60.84040       7.089786  50.85740       10.56067  69.03130       9.565916  127.3069 13.87053 149.7609 10.68026 -22.45398      17.50599 
1 1 1 2   6  27 o 100.6309 7.932832  30.93825       4.179352  32.25958       8.259096  30.48344       4.845536  101.2239 13.64279 100.0380 8.098987 1.185928       15.86566 
1 1 1 2   6  28 o 125.2175 5.970624  47.60680       4.451235  41.99716       6.031883  54.31447       6.595849  117.1215 8.611329 133.3136 8.272753 -16.19212      11.94125 
1 1 1 2   6  29 o 97.26059 7.535621  30.45128       4.052825  32.31950       4.978432  26.78042       6.978517  102.6793 8.107063 91.84193 12.70503 10.83732       15.07124 
1 1 1 2   6  30 o 140.2592 7.128721  60.98256       5.770957  59.04333       7.225076  64.40008       9.591463  138.0135 8.753352 142.5049 11.25404 -4.491394      14.25744 
1 1 1 2   6  31 o 59.68723 8.095950  11.57754       2.817217  9.150936       3.811347  14.50018       4.182804  51.95347 12.43253 67.42098 10.37352 -15.46751      16.19190 
1 1 1 2   6  32 o 26.46824 8.116969  -0.5836151     2.301864  -2.072080      2.826735  2.346242       3.965876  20.47910 9.526474 32.45738 13.14485 -11.97828      16.23394 
1 1 1 2   6  33 o 43.09542 7.961250  7.306718       2.705111  10.99671       3.217029  -1.599987      4.998049  58.02926 9.269613 28.16157 12.94605 29.86769       15.92250 
1 1 1 2   7  0  o 479.1634 11.23116  692.7742       32.18188  706.6256       45.71804  679.1697       45.30884  483.9342 15.79629 474.3926 15.96977 9.541595       22.46233 
1 1 1 2   7  1  o 220.9238 8.048168  146.5347       10.62327  155.8753       15.22068  137.6627       14.83393  227.8027 11.17194 214.0449 11.58791 13.75781       16.09634 
1 1 1 2   7  2  o 408.6596 12.70452  505.2719       31.03886  492.9045       44.08472  517.4293       43.70883  403.6223 18.26277 413.6969 17.66610 -10.07452      25.40905 
1 1 1 2   7  3  o 296.2113 9.822452  264.0124       17.39664  272.1853       24.82738  256.1290       24.38374  300.7256 13.80429 291.6971 13.97726 9.028473       19.64490 
1 1 1 2   7  4  o 448.2731 13.72594  608.4025       36.77658  635.4935       52.22350  581.7502       51.79897  458.2737 19.05438 438.2725 19.76199 20.00116       27.45187 
1 1 1 2   7  5  f 698.2306 20.74971  1496.435       86.63969  1522.311       122.7270  1470.728       122.3281  704.3768 29.13323 692.0844 29.55430 12.29242       41.49942 
1 1 1 2   7  6  f 657.0035 19.61481  1319.988       77.04324  1282.245       109.1441  1357.472       108.7681  647.4056 28.18885 666.6015 27.28280 -19.19586      39.22961 
1 1 1 2   7  7  o 640.9183 19.14450  1252.737       73.33459  1203.908       103.8657  1301.276       103.5565  628.1990 27.64577 653.6376 26.49074 -25.43866      38.28901 
1 1 1 2   7  8  o 527.5839 22.43013  842.8828       70.77332  0.000000       0.000000  842.8828       70.77332  ?        ?        527.5839 22.43013 ?              ?        
1 1 1 2   7  9  o 171.9227 10.61195  88.63296       10.91126  0.000000       0.000000  88.63296       10.91126  ?        ?        171.9227 10.61195 ?              ?        
1 1 1 2   7  10 o 231.5717 11.58497  160.9075       16.04452  160.9075       16.04452  0.000000       0.000000  231.5717 11.58497 ?        ?        ?              ?        
1 1 1 2   7  11 o 430.8404 19.01880  560.6652       49.00563  560.6652       49.00563  0.000000       0.000000  430.8404 19.01880 ?        ?        ?              ?        
1 1 1 2   7  12 f 381.3947 11.46666  440.5240       26.02928  464.1230       35.75241  413.9073       37.96946  392.4989 15.23072 370.2905 17.14532 22.20837       22.93331 
1 1 1 2   7  13 o 461.6727 14.08666  647.2351       38.81863  648.9943       53.30990  645.2495       56.63667  462.5645 19.27033 460.7808 20.55214 1.783722       28.17332 
1 1 1 2   7  14 o 123.4372 6.845983  46.53218       4.948895  56.35840       6.921534  36.25464       7.078701  137.0591 8.444000 109.8152 10.77816 27.24385       13.69197 
1 1 1 2   7  15 o 159.6737 7.996449  77.32879       7.576585  70.73703       11.11483  83.05042       10.35527  153.1875 12.13202 166.1599 10.42050 -12.97244      15.99290 
1 1 1 2   7  16 o 184.0899 7.708813  101.7440       8.467347  96.93532       11.50403  107.4287       12.50817  179.3833 10.72314 188.7965 11.07779 -9.413239      15.41763 
1 1 1 2   7  17 o 227.1783 8.951332  156.4315       12.13590  152.1786       17.60060  160.2860       16.75605  224.1270 13.13068 230.2297 12.16926 -6.102707      17.90266 
1 1 1 2   7  18 o 101.5791 11.55827  31.23068       7.021719  0.000000       0.000000  31.23068       7.021719  ?        ?        101.5791 11.55827 ?              ?        
1 1 1 2   7  19 o 136.0319 8.096072  55.87281       6.561893  59.02020       9.802954  53.31770       8.832559  139.4345 11.75548 132.6293 11.13527 6.805191       16.19214 
1 1 1 2   7  20 o 146.2938 7.203665  64.37095       6.228329  61.78641       8.135070  68.03176       9.681849  142.8973 9.518991 149.6902 10.81480 -6.792892      14.40733 
1 1 1 2   7  21 o 201.7508 9.527382  123.4036       11.49569  0.000000       0.000000  123.4036       11.49569  ?        ?        201.7508 9.527382 ?              ?        
1 1 1 2   7  22 o 137.9941 8.035114  61.33839       6.117717  49.08997       10.29112  68.03247       7.607956  126.0933 13.64660 149.8950 8.486616 -23.80171      16.07023 
1 1 1 2   7  23 o 43.85118 9.991683  4.314656       2.391505  9.282798       5.868356  3.325243       2.618836  54.01772 16.57834 33.68465 11.15766 20.33308       19.98337 
1 1 1 2   7  24 o 147.2043 7.579702  65.49764       6.407115  69.93895       10.81824  63.09817       7.951706  150.5171 12.01779 143.8916 9.240142 6.625488       15.15940 
1 1 1 2   7  25 o 268.8549 9.245504  223.5876       14.70385  237.6763       22.78503  213.5333       19.24828  275.3930 13.83408 262.3168 12.26929 13.07620       18.49101 
1 1 1 2   7  26 o 82.18468 5.982340  20.38293       2.921277  23.92686       4.368683  17.51668       3.928849  88.61938 8.242815 75.74998 8.672345 12.86941       11.96468 
1 1 1 2   7  27 o 128.6127 7.747359  49.26323       5.569200  57.13346       10.10768  45.83237       6.673586  134.9895 12.52002 122.2358 9.128819 12.75375       15.49472 
1 1 1 2   7  28 o 283.4269 11.06294  262.8115       18.47434  251.7636       28.20476  271.1131       24.44918  275.9562 17.08976 290.8977 14.05328 -14.94144      22.12588 
1 1 1 2   7  29 o 163.6083 6.423780  82.79781       6.235346  81.59799       8.288288  84.36234       9.464537  162.5913 8.523565 164.6254 9.612941 -2.034103      12.84756 
1 1 1 2   7  30 o 75.97591 11.62004  21.32573       5.102824  15.81453       8.260442  24.72664       6.489000  64.75529 19.62825 87.19652 12.44321 -22.44122      23.24009 
1 1 1 2   7  31 o 113.6249 7.274083  39.97324       4.745425  35.94375       5.830100  47.88365       8.168651  106.3457 9.166631 120.9042 11.29699 -14.55845      14.54817 
1 1 1 2   7  32 o 122.9142 6.977749  49.17480       5.103251  52.51274       7.694178  46.55302       6.818992  126.2614 10.18933 119.5671 9.535909 6.694252       13.95550 
1 1 1 2   8  0  o 481.0701 12.30704  689.6617       33.58042  672.8173       41.15638  723.2089       58.08141  472.9780 14.54956 489.1621 19.85354 -16.18417      24.61408 
1 1 1 2   8  1  o 271.5988 7.905891  225.1341       12.15458  233.8499       15.10624  209.1319       20.46886  279.3397 9.042268 263.8578 12.97112 15.48190       15.81178 
1 1 1 2   8  2  o 245.9842 7.320422  179.5895       10.20254  175.7730       12.49599  187.2207       17.66993  242.2103 8.626448 249.7581 11.82957 -7.547821      14.64084 
1 1 1 2   8  3  o 565.0809 16.85068  968.9819       56.92382  1004.682       80.76616  933.7438       80.24128  575.5492 23.46393 554.6126 24.19144 20.93658       33.70136 
1 1 1 2   8  4  o 651.8621 19.44828  1295.783       75.75411  1237.901       107.3360  1353.229       106.9301  637.0472 28.17265 666.6769 26.81874 -29.62964      38.89656 
1 1 1 2   8  5  o 584.3214 24.60394  1036.367       85.98103  0.000000       0.000000  1036.367       85.98103  ?        ?        584.3214 24.60394 ?              ?        
1 1 1 2   8  6  o 546.3858 23.12924  904.5747       75.58004  0.000000       0.000000  904.5747       75.58004  ?        ?        546.3858 23.12924 ?              ?        
1 1 1 2   8  7  o 360.1271 16.35870  390.4425       35.23310  390.4425       35.23310  0.000000       0.000000  360.1271 16.35870 ?        ?        ?              ?        
1 1 1 2   8  8  o 577.4771 24.53625  1013.109       84.74017  1013.109       84.74017  0.000000       0.000000  577.4771 24.53625 ?        ?        ?              ?        
1 1 1 2   8  9  o 334.8206 10.87924  337.3928       21.77766  349.9504       31.10062  325.3119       30.50457  340.9506 15.25215 328.6906 15.51784 12.26004       21.75849 
1 1 1 2   8  10 o 319.0892 10.56454  306.5977       20.12805  330.8482       28.80358  283.4538       28.13877  331.4796 14.52926 306.6988 15.34076 24.78085       21.12908 
1 1 1 2   8  11 o 141.1052 7.331787  60.13568       6.036922  61.46638       7.779366  58.12119       9.571602  143.1459 9.086967 139.0646 11.50858 4.081299       14.66357 
1 1 1 2   8  12 o 349.0054 11.39506  368.3426       23.78147  375.9805       33.92814  360.9656       33.34364  352.5672 16.09059 345.4435 16.13948 7.123657       22.79013 
1 1 1 2   8  13 o 735.8184 22.37758  1702.669       98.45975  1741.169       139.5504  1664.506       138.9379  744.4453 31.34382 727.1915 31.94666 17.25378       44.75516 
1 1 1 2   8  14 o 364.3009 11.88137  403.5695       25.88183  403.0951       36.93987  404.0269       36.27408  364.0312 16.96721 364.5707 16.63675 -0.5395508     23.76274 
1 1 1 2   8  15 o 174.1626 7.824876  90.66778       8.085917  97.68960       12.39724  85.46900       10.66720  179.9176 11.52139 168.4075 10.59114 11.51012       15.64975 
1 1 1 2   8  16 o 318.6432 10.87082  310.3868       20.65010  291.8262       29.77878  327.5798       28.66061  309.1456 16.10637 328.1407 14.60424 -18.99515      21.74164 
1 1 1 2   8  17 o 151.0626 8.102834  69.13729       7.296673  68.67799       10.73999  69.53104       9.944021  150.5169 11.93088 151.6083 10.96712 -1.091385      16.20567 
1 1 1 2   8  18 o 91.21431 12.12600  25.29980       6.614953  0.000000       0.000000  25.29980       6.614953  ?        ?        91.21431 12.12600 ?              ?        
1 1 1 2   8  19 o 149.8822 11.14370  68.30247       9.989089  0.000000       0.000000  68.30247       9.989089  ?        ?        149.8822 11.14370 ?              ?        
1 1 1 2   8  20 o 308.5478 15.43741  295.2286       28.48676  295.2286       28.48676  0.000000       0.000000  308.5478 15.43741 ?        ?        ?              ?        
1 1 1 2   8  21 o 178.3333 12.46608  97.70403       13.29562  97.70403       13.29562  0.000000       0.000000  178.3333 12.46608 ?        ?        ?              ?        
1 1 1 2   8  22 o 115.5031 8.072159  39.71290       5.489247  48.58315       8.740169  33.93504       7.054005  125.7850 11.61835 105.2212 11.20950 20.56379       16.14432 
1 1 1 2   8  23 o 123.4478 8.129699  45.07099       5.863689  61.38730       9.315132  34.36258       7.546414  141.3723 11.01738 105.5234 11.95764 35.84887       16.25940 
1 1 1 2   8  24 f 85.99445 9.433585  23.44593       4.549228  23.12373       7.469002  23.63596       5.735950  84.38328 15.36606 87.60563 10.94780 -3.222351      18.86717 
1 1 1 2   8  25 o 99.64119 8.623078  30.42609       4.991927  32.92256       8.209177  28.96132       6.288113  102.4273 13.40101 96.85504 10.85555 5.572304       17.24616 
1 1 1 2   8  26 o 145.4741 8.641687  66.41328       7.430953  64.29793       11.28452  68.03289       9.874062  142.8909 13.20480 148.0573 11.15116 -5.166306      17.28337 
1 1 1 2   8  27 o 232.0507 9.901658  172.5484       13.68053  166.3803       20.05754  177.9140       18.70732  227.3409 14.75210 236.7606 13.21162 -9.419662      19.80332 
1 1 1 2   8  28 o 46.59512 12.05890  6.519205       4.320176  6.386380       6.943512  6.603101       5.518403  47.20316 17.88942 45.98708 16.17520 1.216087       24.11781 
1 1 1 2   8  29 o 113.1006 8.469211  39.30964       5.218255  45.95114       9.897561  36.75280       6.141111  117.9098 14.03564 108.2914 9.482144 9.618340       16.93842 
1 1 1 2   8  30 o 38.68980 14.94991  4.240063       4.911742  0.000000       0.000000  4.240063       4.911742  ?        ?        38.68980 14.94991 ?              ?        
1 1 1 2   8  31 o 62.32480 12.37516  15.34049       4.754823  16.27497       7.382596  14.67809       6.215648  63.07961 18.41969 61.56999 16.53160 1.509613       24.75033 
1 1 1 2   8  32 o 51.33837 10.69835  9.149822       3.178226  9.149822       3.178226  0.000000       0.000000  51.33837 10.69835 ?        ?        ?              ?        
1 1 1 2   9  0  o 270.4673 9.165136  219.2160       14.82518  219.2160       14.82518  0.000000       0.000000  270.4673 9.165136 ?        ?        ?              ?        
1 1 1 2   9  1  o 125.4845 5.339638  41.47937       3.756624  28.99807       4.511432  69.70319       6.784101  98.40139 7.665966 152.5676 7.435047 -54.16621      10.67928 
1 1 1 2   9  2  o 163.8656 6.935672  80.58140       6.789472  84.03622       9.535057  77.02818       9.669890  167.4439 9.521552 160.2872 10.08733 7.156631       13.87134 
1 1 1 2   9  3  o 201.2350 10.90066  121.4708       13.11905  0.000000       0.000000  121.4708       13.11905  ?        ?        201.2350 10.90066 ?              ?        
1 1 1 2   9  4  o 408.7461 18.09293  504.0076       44.22917  504.0076       44.22917  0.000000       0.000000  408.7461 18.09293 ?        ?        ?              ?        
1 1 1 2   9  5  o 422.0854 18.61356  537.9486       46.98683  537.9486       46.98683  0.000000       0.000000  422.0854 18.61356 ?        ?        ?              ?        
1 1 1 2   9  6  o 202.7514 7.938282  123.1838       9.587358  139.1233       13.87114  108.6043       13.26622  215.3187 10.77170 190.1842 11.66344 25.13448       15.87656 
1 1 1 2   9  7  o 314.2024 10.38220  297.1919       19.49886  311.2576       27.86856  283.7025       27.29158  321.5108 14.49348 306.8940 14.86942 14.61682       20.76441 
1 1 1 2   9  8  o 229.8482 8.589406  158.9409       11.79624  156.0589       16.96017  161.6414       16.41785  227.7974 12.44902 231.8990 11.83780 -4.101654      17.17881 
1 1 1 2   9  9  o 61.30947 9.174675  11.57877       3.258981  14.47801       4.870099  9.227627       4.385662  68.33065 12.37278 54.28829 13.55039 14.04236       18.34935 
1 1 1 2   9  10 o 403.7817 12.83994  495.7045       30.95941  468.0539       44.00780  522.7978       43.56203  392.4153 18.75156 415.1481 17.54522 -22.73279      25.67987 
1 1 1 2   9  11 o 400.9372 12.73992  488.8889       30.54623  497.0067       43.44503  480.9525       42.95689  404.2459 17.97001 397.6284 18.06380 6.617493       25.47984 
1 1 1 2   9  12 o 573.9723 17.35069  1017.035       59.43718  934.9867       81.54413  1110.037       86.81718  549.1225 24.83002 598.8221 24.24161 -49.69965      34.70138 
1 1 1 2   9  13 o 392.3731 13.25342  470.4460       31.05289  455.1358       42.51302  487.9572       45.46643  385.6952 18.43026 399.0510 19.05093 -13.35583      26.50684 
1 1 1 2   9  14 o 151.6050 7.193518  68.25245       6.452138  62.66937       8.410283  76.23878       10.05882  144.2318 9.749968 158.9781 10.57946 -14.74629      14.38704 
1 1 1 2   9  15 o 253.8774 9.335035  195.5648       14.15213  191.9007       19.41029  199.7232       20.67810  251.4287 12.90835 256.3262 13.48874 -4.897522      18.67007 
1 1 1 2   9  16 o 289.6920 19.08652  253.9180       24.24525  296.0056       61.71946  246.2381       26.36467  296.0537 34.85823 283.3302 15.55906 12.72357       38.17303 
1 1 1 2   9  17 o 241.5614 14.77707  156.6326       16.63344  232.1984       41.59240  142.2463       18.14784  267.6582 25.98287 215.4646 14.08324 52.19357       29.55414 
1 1 1 2   9  18 o 189.0270 12.44934  109.2193       14.07396  109.2193       14.07396  0.000000       0.000000  189.0270 12.44934 ?        ?        ?              ?        
1 1 1 2   9  19 o 124.2651 8.032849  46.08415       5.882073  53.38879       9.346315  41.29346       7.569021  132.1284 11.82763 116.4017 10.87261 15.72665       16.06570 
1 1 1 2   9  20 o 152.2090 10.66581  70.71342       9.709129  0.000000       0.000000  70.71342       9.709129  ?        ?        152.2090 10.66581 ?              ?        
1 1 1 2   9  21 o 157.0510 8.115016  76.32479       7.505014  71.93723       11.46544  79.61412       9.927328  152.6655 12.55751 161.4365 10.28216 -8.770996      16.23003 
1 1 1 2   9  22 o 69.75911 9.572532  14.57186       3.614473  17.75258       6.733384  13.28431       4.284022  73.74888 15.74522 65.76933 10.89136 7.979546       19.14506 
1 1 1 2   9  23 o 131.8954 8.046556  54.23050       6.115213  51.66311       9.945015  55.79144       7.754487  128.7602 12.91450 135.0305 9.602290 -6.270325      16.09311 
1 1 1 2   9  24 o 104.1390 8.396929  32.00035       5.078587  41.33347       8.520327  26.85719       6.324964  115.1552 12.37161 93.12276 11.35680 22.03246       16.79386 
1 1 1 2   9  25 o 168.0970 8.440648  87.35006       8.434400  95.71838       12.81622  80.95681       11.20214  174.9460 12.24925 161.2479 11.61611 13.69818       16.88130 
1 1 1 2   9  26 o 50.08971 11.43822  8.067784       4.026505  5.358400       5.835025  10.53076       5.563361  44.14951 16.46953 56.02992 15.87724 -11.88041      22.87645 
1 1 1 2   9  27 o 153.2324 11.69078  74.25643       10.71373  0.000000       0.000000  74.25643       10.71373  ?        ?        153.2324 11.69078 ?              ?        
1 1 1 2   9  28 o 48.18826 15.83905  7.843392       5.281151  0.000000       0.000000  7.843392       5.281151  ?        ?        48.18826 15.83905 ?              ?        
1 1 1 2   9  29 o 49.24945 18.32718  8.415582       7.216885  8.415582       7.216885  0.000000       0.000000  49.24945 18.32718 ?        ?        ?              ?        
1 1 1 2   9  30 o 69.54076 11.29431  20.45173       4.974758  9.588286       8.230165  26.70590       6.244676  49.82081 19.32377 89.26071 11.69777 -39.43990      22.58863 
1 1 1 2   9  31 o 36.22653 10.57975  2.354256       3.551543  7.500944       6.339401  0.000000       4.287570  44.15281 17.00560 28.30026 12.59101 15.85255       21.15949 
1 1 1 2   10 0  o 665.7873 19.83172  1362.306       78.96627  1360.560       111.7043  1364.050       111.6460  665.3442 28.07226 666.2303 28.02029 -0.8861084     39.66344 
1 1 1 2   10 1  o 486.4496 21.03681  718.7411       61.20179  718.7411       61.20179  0.000000       0.000000  486.4496 21.03681 ?        ?        ?              ?        
1 1 1 2   10 2  o 337.5686 15.58194  343.7598       31.45791  343.7598       31.45791  0.000000       0.000000  337.5686 15.58194 ?        ?        ?              ?        
1 1 1 2   10 3  f 212.7629 6.870261  134.5416       8.301216  131.7741       10.19467  139.9871       14.30046  209.6603 8.130376 215.8656 11.07695 -6.205276      13.74052 
1 1 1 2   10 4  o 256.9106 7.816821  199.9062       11.28301  203.0565       13.83062  193.6378       19.50944  260.1794 8.888379 253.6419 12.86108 6.537521       15.63364 
1 1 1 2   10 5  o 163.6555 6.220855  79.57320       5.756438  78.01405       7.038092  82.72386       10.00487  161.3403 7.293998 165.9707 10.07937 -4.630402      12.44171 
1 1 1 2   10 6  o 291.1187 8.218662  249.1745       13.60841  237.0939       16.64389  273.5368       23.63574  280.9584 9.905272 301.2790 13.11759 -20.32062      16.43732 
1 1 1 2   10 7  o 121.7972 7.457545  45.26547       5.349416  37.87963       7.788252  51.86194       7.360306  112.1814 11.60842 131.4130 9.365072 -19.23166      14.91509 
1 1 1 2   10 8  o 440.1743 13.78609  591.3399       36.27811  578.5809       51.61576  603.7961       50.99978  435.3316 19.82512 445.0171 19.16220 -9.685425      27.57218 
1 1 1 2   10 9  o 333.9020 15.42647  338.0303       30.80577  0.000000       0.000000  338.0303       30.80577  ?        ?        333.9020 15.42647 ?              ?        
1 1 1 2   10 10 o 128.7617 7.445975  50.10801       5.702833  48.00690       8.410645  51.89606       7.758785  126.1995 11.14359 131.3239 9.878790 -5.124336      14.89195 
1 1 1 2   10 11 f 180.2242 8.091370  99.21890       8.603388  82.59785       12.37393  114.7730       11.97017  165.2713 12.51883 195.1772 10.25475 -29.90582      16.18274 
1 1 1 2   10 12 o 303.1832 10.39229  279.4586       18.83624  288.1995       27.08923  271.2763       26.20948  307.7623 14.71753 298.6041 14.67629 9.158234       20.78459 
1 1 1 2   10 13 o 407.3008 28.85626  580.5613       45.33187  547.5379       123.7582  585.6788       48.71779  379.0052 54.59871 435.5963 18.70067 -56.59109      57.71252 
1 1 1 2   10 14 o 97.60240 7.862868  29.97500       4.380641  20.48262       6.345526  38.61809       6.055006  82.04082 12.93276 113.1640 8.946643 -31.12315      15.72574 
1 1 1 2   10 15 o 389.2518 17.09511  469.1458       39.79686  469.1458       39.79686  0.000000       0.000000  389.2518 17.09511 ?        ?        ?              ?        
1 1 1 2   10 16 o 59.35490 10.89976  11.02982       3.726605  11.02982       3.726605  0.000000       0.000000  59.35490 10.89976 ?        ?        ?              ?        
1 1 1 2   10 17 f 205.5348 8.675615  130.5639       10.54115  148.9786       14.66876  110.9000       15.15815  221.1008 11.09320 189.9688 13.34189 31.13199       17.35123 
1 1 1 2   10 18 o 88.85374 7.455668  24.89207       3.748370  27.11023       4.736740  21.17586       6.131032  94.64376 8.368378 83.06371 12.34173 11.58005       14.91134 
1 1 1 2   10 19 o 37.98888 9.771558  3.747149       2.889715  2.951983       4.256967  4.426688       3.935310  36.48744 13.96427 39.49032 13.67232 -3.002876      19.54312 
1 1 1 2   10 20 o 189.2890 8.517347  109.9464       9.601542  115.9388       14.38416  105.1307       12.89486  193.7422 12.41406 184.8357 11.66499 8.906479       17.03469 
1 1 1 2   10 21 o 143.3438 10.55389  63.05921       9.047694  0.000000       0.000000  63.05921       9.047694  ?        ?        143.3438 10.55389 ?              ?        
1 1 1 2   10 22 o 112.6944 13.31771  39.72542       8.975903  39.72542       8.975903  0.000000       0.000000  112.6944 13.31771 ?        ?        ?              ?        
1 1 1 2   10 23 o 68.34633 10.13797  14.79922       3.619458  15.54801       7.167789  14.54294       4.193353  67.95950 17.52286 68.73316 10.20114 -0.7736588     20.27594 
1 1 1 2   10 24 o 106.5282 8.230401  34.07041       4.932017  39.27911       8.826745  31.70600       5.946986  111.5985 13.22500 101.4578 9.800885 10.14077       16.46080 
1 1 1 2   10 25 o 111.8597 10.75532  38.97299       7.195210  0.000000       0.000000  38.97299       7.195210  ?        ?        111.8597 10.75532 ?              ?        
1 1 1 2   10 26 o 69.90336 12.77341  16.02491       5.143340  0.000000       0.000000  16.02491       5.143340  ?        ?        69.90336 12.77341 ?              ?        
1 1 1 2   10 27 o 52.32170 18.47942  9.401234       7.209743  9.401234       7.209743  0.000000       0.000000  52.32170 18.47942 ?        ?        ?              ?        
1 1 1 2   10 28 o 45.36852 10.83799  6.511709       3.975049  0.7562705      5.893440  11.31541       5.384154  34.70386 15.12262 56.03318 15.52915 -21.32932      21.67598 
1 1 1 2   10 29 o 108.6502 9.644506  39.87399       6.157700  48.15305       9.901484  34.65264       7.863242  116.9836 14.15236 100.3167 13.10636 16.66694       19.28901 
1 1 1 2   10 30 o 79.80502 11.00912  25.68270       5.094303  14.82607       7.417837  35.37404       7.008445  58.04993 18.75272 101.5601 11.53857 -43.51019      22.01825 
1 1 1 2   11 0  o 238.4146 7.229807  167.5601       9.866495  159.8653       12.16384  182.3605       16.86979  230.7397 8.814592 246.0895 11.46226 -15.34982      14.45961 
1 1 1 2   11 1  o 191.1442 7.730509  110.5335       8.736994  90.69144       12.25414  131.0491       12.46039  173.5024 11.80949 208.7859 9.978931 -35.28354      15.46102 
1 1 1 2   11 2  o 140.6873 5.703154  60.11282       4.666505  62.74835       6.017212  56.13572       7.391718  144.6670 6.954719 136.7077 9.040782 7.959244       11.40631 
1 1 1 2   11 3  o 163.5677 6.216887  79.87946       5.782885  78.84636       7.125703  81.87259       9.897470  162.1342 7.348637 165.0011 10.02977 -2.866928      12.43377 
1 1 1 2   11 4  o 239.7806 7.458381  172.4104       10.14383  171.0617       12.48036  175.0356       17.41232  238.6454 8.744353 240.9158 12.08495 -2.270401      14.91676 
1 1 1 2   11 5  o 199.9788 7.721597  120.4404       9.227455  120.0610       12.78460  120.8530       13.33178  199.6781 10.70558 200.2794 11.13027 -0.6012726     15.44319 
1 1 1 2   11 6  o 208.8953 7.988416  130.8187       9.946137  140.6552       14.83404  122.7849       13.40604  215.9599 11.48524 201.8307 11.10624 14.12927       15.97683 
1 1 1 2   11 7  o 223.2116 7.297775  150.3480       9.182572  150.8830       11.25819  149.2846       15.87125  224.0811 8.400725 222.3420 11.93557 1.739151       14.59555 
1 1 1 2   11 8  o 372.4595 10.03775  413.7327       21.23321  398.3997       25.99668  444.4597       36.80130  363.0708 11.97238 381.8482 16.11485 -18.77740      20.07551 
1 1 1 2   11 9  o 205.6826 8.253154  127.6204       10.13931  136.6396       14.71711  119.4717       13.98890  212.6028 11.57463 198.7623 11.76801 13.84048       16.50631 
1 1 1 2   11 10 o 79.46162 8.270407  18.88944       3.906996  21.73434       5.894989  16.66088       5.217490  84.73996 11.63184 74.18329 11.76005 10.55667       16.54081 
1 1 1 2   11 11 o 356.1818 16.42811  389.6460       34.99497  0.000000       0.000000  389.6460       34.99497  ?        ?        356.1818 16.42811 ?              ?        
1 1 1 2   11 12 o 214.3509 12.68814  139.8792       16.26558  139.8792       16.26558  0.000000       0.000000  214.3509 12.68814 ?        ?        ?              ?        
1 1 1 2   11 13 o 123.2576 12.01859  46.25707       8.859589  46.25707       8.859589  0.000000       0.000000  123.2576 12.01859 ?        ?        ?              ?        
1 1 1 2   11 14 o 74.78299 9.660853  16.13028       4.102787  25.78669       6.815454  10.64214       5.138062  91.87375 12.40386 57.69223 14.81461 34.18151       19.32171 
1 1 1 2   11 15 o 145.0966 7.591444  64.02188       6.579040  65.27731       9.587797  62.90475       9.044305  146.3876 10.95136 143.8055 10.51607 2.582138       15.18289 
1 1 1 2   11 16 o 221.2506 9.037844  151.4275       11.87527  138.6211       17.32659  162.7725       16.30800  211.9391 13.66960 230.5621 11.82678 -18.62305      18.07569 
1 1 1 2   11 17 o 221.1380 8.257128  150.2681       10.89686  155.8791       15.12185  144.2073       15.71633  225.6599 11.20480 216.6160 12.13149 9.043823       16.51426 
1 1 1 2   11 18 f 58.29247 10.93217  10.26572       3.701131  13.85927       6.508219  8.548049       4.499556  65.01985 16.66094 51.56509 14.15849 13.45476       21.86435 
1 1 1 2   11 19 o 117.6081 7.090639  41.93879       4.961477  36.69345       6.697569  48.31789       7.386015  109.4760 10.22944 125.7402 9.821771 -16.26417      14.18128 
1 1 1 2   11 20 o 199.2610 8.633561  122.5738       10.24686  129.2895       15.33541  117.1570       13.77273  203.9536 12.57238 194.5684 11.83591 9.385239       17.26712 
1 1 1 2   11 21 o 216.1951 8.989214  144.7484       11.57750  161.2471       17.27367  131.2919       15.60005  227.2972 12.70704 205.0930 12.71830 22.20418       17.97843 
1 1 1 2   11 22 o 128.0207 12.05178  49.73004       7.225667  59.11635       17.01616  47.66522       7.980949  131.8769 21.57477 124.1645 10.74758 7.712433       24.10356 
1 1 1 2   11 23 o 102.1937 26.37738  39.62278       16.23084  39.62278       16.23084  0.000000       0.000000  102.1937 26.37738 ?        ?        ?              ?        
1 1 1 2   11 24 o 104.0530 13.15456  34.49879       8.186103  34.49879       8.186103  0.000000       0.000000  104.0530 13.15456 ?        ?        ?              ?        
1 1 1 2   11 25 f 49.68496 17.04747  8.121634       6.111391  8.121634       6.111391  0.000000       0.000000  49.68496 17.04747 ?        ?        ?              ?        
1 1 1 2   11 26 o 63.17893 11.89478  13.40901       4.623856  20.20439       7.413968  9.083349       5.915210  75.29327 16.88140 51.06459 16.76189 24.22868       23.78955 
1 1 1 2   11 27 o 88.00311 10.64040  26.77093       5.401126  29.22857       8.470764  25.08724       7.011251  89.93678 16.35080 86.06945 13.62072 3.867332       21.28081 
1 1 1 2   11 28 o 56.59684 10.80526  12.54445       3.822398  9.355831       6.226131  14.47324       4.842390  49.22553 17.18859 63.96814 13.09836 -14.74261      21.61052 
1 1 1 2   11 29 o 44.53471 11.49287  7.727193       3.933981  7.331020       6.511901  7.954878       4.936654  43.80024 17.13299 45.26920 15.32334 -1.468960      22.98573 
1 1 1 2   12 0  o 303.9497 8.667458  278.4476       14.96663  276.2496       18.45021  282.6770       25.59354  302.7378 10.19033 305.1617 14.02343 -2.423828      17.33492 
1 1 1 2   12 1  o 238.9122 7.380072  170.3974       10.05386  166.5278       12.40028  177.8211       17.17567  235.2799 8.812529 242.5445 11.84066 -7.264633      14.76014 
1 1 1 2   12 2  f 170.6385 7.393270  88.08049       7.495623  76.01439       10.53269  100.4620       10.66946  158.6699 11.09937 182.6071 9.769632 -23.93721      14.78654 
1 1 1 2   12 3  o 153.0595 6.183884  69.65656       5.388335  67.84686       6.628098  73.18351       9.253082  150.2984 7.373746 155.8205 9.929227 -5.522125      12.36777 
1 1 1 2   12 4  o 193.9265 6.702248  112.3827       7.387049  110.3889       9.087438  116.2664       12.68330  191.6294 7.929266 196.2236 10.80774 -4.594193      13.40450 
1 1 1 2   12 5  o 134.8819 6.631894  57.65959       5.003709  64.84493       6.322317  45.61373       8.186001  146.9249 7.195061 122.8390 11.14267 24.08595       13.26379 
1 1 1 2   12 6  o 223.4673 7.128552  148.2880       9.086000  142.8672       11.17686  158.8509       15.60198  217.8329 8.579263 229.1017 11.38689 -11.26878      14.25710 
1 1 1 2   12 7  o 225.1080 7.415006  154.5225       9.399577  157.2796       11.55841  149.1387       16.15184  228.5255 8.457016 221.6904 12.18229 6.835175       14.83001 
1 1 1 2   12 8  o 352.9321 11.46590  382.9961       24.20022  383.4444       34.05145  382.5386       34.39977  353.1974 16.12025 352.6669 16.30965 0.5304871      22.93179 
1 1 1 2   12 9  o 48.50707 10.17870  7.272470       3.150014  7.768486       4.743780  6.881259       4.212908  49.94004 14.81569 47.07410 13.96133 2.865944       20.35740 
1 1 1 2   12 10 o 196.6251 11.89774  117.6884       13.99102  117.6884       13.99102  0.000000       0.000000  196.6251 11.89774 ?        ?        ?              ?        
1 1 1 2   12 11 o 103.8994 6.164200  31.51899       3.618374  29.45120       4.380421  35.96044       6.419867  98.86678 7.408311 108.9321 9.854258 -10.06531      12.32840 
1 1 1 2   12 12 f 197.2413 8.335936  118.7542       9.814570  119.0013       14.33134  118.5360       13.46860  197.3105 12.14479 197.1720 11.42171 0.1385651      16.67187 
1 1 1 2   12 13 o 91.93182 8.214551  23.61673       4.294611  33.72588       7.668967  18.99813       5.183639  104.9291 12.22066 78.93456 10.98048 25.99454       16.42910 
1 1 1 2   12 14 o 161.1913 7.555795  79.77363       7.220917  74.51532       10.71639  84.14651       9.772583  156.0476 11.48273 166.3349 9.823803 -10.28732      15.11159 
1 1 1 2   12 15 o 163.1299 6.986975  80.72301       6.801803  75.45992       9.262964  86.88153       10.01998  157.3966 9.840298 168.8633 9.921684 -11.46661      13.97395 
1 1 1 2   12 16 o 101.4859 8.788126  33.27714       4.844984  20.33121       6.826356  46.41823       6.877616  79.49504 14.90590 123.4767 9.313367 -43.98163      17.57625 
1 1 1 2   12 17 o 56.39445 9.435242  10.27560       3.114350  10.38826       4.142078  10.12908       4.723730  56.89779 12.51281 55.89112 14.12532 1.006676       18.87048 
1 1 1 2   12 18 o 169.3082 7.273423  87.84751       7.343798  86.56689       9.984892  89.35658       10.83900  168.1118 9.931137 170.5046 10.62936 -2.392807      14.54685 
1 1 1 2   12 19 o 133.3568 7.754043  54.01440       6.005789  58.50468       9.890851  51.39193       7.558787  137.2484 12.04980 129.4651 9.762324 7.783386       15.50809 
1 1 1 2   12 20 o 184.7673 11.46995  105.9305       12.67455  0.000000       0.000000  105.9305       12.67455  ?        ?        184.7673 11.46995 ?              ?        
1 1 1 2   12 21 o 120.8828 9.491603  46.46271       6.386362  45.22422       11.17925  47.06269       7.781008  118.4443 15.78164 123.3213 10.54997 -4.877007      18.98321 
1 1 1 2   12 22 o 78.70090 17.19217  21.07708       7.865611  21.07708       7.865611  0.000000       0.000000  78.70090 17.19217 ?        ?        ?              ?        
1 1 1 2   12 23 o 52.74764 16.14968  9.387727       5.572628  0.000000       0.000000  9.387727       5.572628  ?        ?        52.74764 16.14968 ?              ?        
1 1 1 2   12 24 o 160.2792 13.58335  83.84977       13.02058  83.84977       13.02058  0.000000       0.000000  160.2792 13.58335 ?        ?        ?              ?        
1 1 1 2   12 25 o 78.53442 11.77347  21.46251       5.253716  25.44310       8.503113  19.00463       6.681653  83.69724 17.54794 73.37161 15.70121 10.32563       23.54693 
1 1 1 2   12 26 o 98.77603 9.067560  32.78058       5.345340  34.84094       7.878025  31.02278       7.276644  101.5068 12.97704 96.04523 12.66803 5.461594       18.13512 
1 1 1 2   12 27 o 76.74942 11.15978  21.77570       4.864118  24.89778       7.790694  19.78119       6.226909  80.22413 16.77725 73.27472 14.72026 6.949409       22.31955 
1 1 1 2   12 28 o 25.05397 8.485502  -4.332479      3.516906  -7.268540      6.117208  -2.882872      4.298294  25.67791 12.49177 24.43003 11.48785 1.247887       16.97100 
1 1 1 2   13 0  o 181.2849 7.695839  98.93684       8.343801  98.93684       8.343801  0.000000       0.000000  181.2849 7.695839 ?        ?        ?              ?        
1 1 1 2   13 1  o 187.1906 6.570176  105.2249       7.057193  103.7403       8.789040  107.9193       11.84011  185.5933 7.918317 188.7879 10.48661 -3.194641      13.14035 
1 1 1 2   13 2  o 35.59167 8.473660  3.525155       2.064359  3.283463       2.565680  3.968898       3.476461  33.59871 11.03975 37.58463 12.85829 -3.985920      16.94732 
1 1 1 2   13 3  o 29.80230 8.426966  1.340248       2.275937  0.9910003      3.168668  1.712441       3.271099  28.74601 11.70972 30.85859 12.12178 -2.112576      16.85393 
1 1 1 2   13 4  o 76.66333 7.458832  19.35493       3.072688  23.31204       3.971803  13.45631       4.849240  87.98688 7.547855 65.33978 12.86727 22.64709       14.91766 
1 1 1 2   13 5  o 73.95782 11.53993  16.63497       5.104271  16.63497       5.104271  0.000000       0.000000  73.95782 11.53993 ?        ?        ?              ?        
1 1 1 2   13 6  o 170.5637 6.266236  88.31994       6.197751  89.65111       7.891399  86.17708       10.01231  172.4747 7.650366 168.6526 9.926467 3.822128       12.53247 
1 1 1 2   13 7  o 83.24544 7.929835  20.90583       3.947943  20.90583       3.947943  0.000000       0.000000  83.24544 7.929835 ?        ?        ?              ?        
1 1 1 2   13 8  f 188.1340 6.870840  107.9155       7.306299  109.1796       9.004770  105.4797       12.49970  190.1938 7.916440 186.0742 11.23226 4.119629       13.74168 
1 1 1 2   13 9  o 106.9445 6.299240  34.78436       3.833986  35.15017       4.758303  34.10730       6.473477  107.9581 7.369713 105.9308 10.21807 2.027275       12.59848 
1 1 1 2   13 10 o 94.85257 6.478230  27.10958       3.481940  26.74843       4.275416  27.82093       6.000341  94.12556 7.594944 95.57957 10.49698 -1.454018      12.95646 
1 1 1 2   13 11 o 64.39570 7.736087  11.77784       2.791968  7.827383       3.464890  19.09172       4.714541  49.58303 11.84654 79.20837 9.952270 -29.62534      15.47217 
1 1 1 2   13 12 o 176.5579 6.656704  93.27137       6.677216  90.07401       8.183749  99.63868       11.54875  172.5285 7.931315 180.5874 10.69304 -8.058868      13.31341 
1 1 1 2   13 13 o 87.56583 8.267838  23.89146       4.265610  20.37546       6.243231  26.96977       5.841733  81.19109 12.85745 93.94058 10.39782 -12.74950      16.53568 
1 1 1 2   13 14 o 161.9463 8.158388  80.82790       7.826222  79.76354       11.86418  81.64783       10.41314  160.6689 12.34695 163.2238 10.66724 -2.554916      16.31678 
1 1 1 2   13 15 o 75.21080 8.252819  17.37789       3.456236  10.78537       4.565541  26.22776       5.289747  57.75225 13.46621 92.66935 9.544484 -34.91710      16.50564 
1 1 1 2   13 16 o 110.8654 5.622342  34.65451       3.531893  29.57359       4.247898  46.03268       6.356814  98.80798 7.188458 122.9228 8.646905 -24.11485      11.24468 
1 1 1 2   13 17 o 59.28609 8.238071  11.07413       2.633778  11.05032       3.147326  11.12978       4.810885  60.17456 8.745457 58.39763 13.96353 1.776924       16.47614 
1 1 1 2   13 18 o 178.8090 11.40778  99.17534       12.19935  0.000000       0.000000  99.17534       12.19935  ?        ?        178.8090 11.40778 ?              ?        
1 1 1 2   13 19 f 212.9628 10.71760  140.4640       13.65047  140.4640       13.65047  0.000000       0.000000  212.9628 10.71760 ?        ?        ?              ?        
1 1 1 2   13 20 o 118.3348 13.36905  44.46428       9.461479  44.46428       9.461479  0.000000       0.000000  118.3348 13.36905 ?        ?        ?              ?        
1 1 1 2   13 21 o 130.9770 7.678976  53.56672       5.903553  53.01587       7.641424  54.38231       9.298010  130.6984 9.775919 131.2556 11.84475 -0.5571747     15.35795 
1 1 1 2   13 22 o 148.0984 7.822551  70.05306       6.841117  76.57613       9.302260  62.36929       10.09601  156.4575 9.941360 139.7393 12.08050 16.71822       15.64510 
1 1 1 2   13 23 o 59.14238 10.94903  12.05323       3.941580  9.550412       5.275650  15.21545       5.930028  52.26524 15.65131 66.01952 15.31541 -13.75428      21.89806 
1 1 1 2   13 24 o 58.97543 10.89077  11.77899       4.291347  20.67862       6.507146  4.929388       5.708702  76.74961 14.71190 41.20125 16.06223 35.54836       21.78153 
1 1 1 2   13 25 o 39.68893 16.42803  4.089529       6.366255  4.089529       6.366255  0.000000       0.000000  39.68893 16.42803 ?        ?        ?              ?        
1 1 1 2   13 26 f 75.89894 11.50312  21.76521       4.946329  25.85109       8.101307  19.33679       6.245598  80.28534 17.37641 71.51254 15.07804 8.772797       23.00623 
1 1 1 2   14 0  o 163.7281 11.11569  81.72765       10.88443  81.72765       10.88443  0.000000       0.000000  163.7281 11.11569 ?        ?        ?              ?        
1 1 1 2   14 1  o 163.4651 7.569224  80.63036       7.399847  80.63036       7.399847  0.000000       0.000000  163.4651 7.569224 ?        ?        ?              ?        
1 1 1 2   14 2  o 98.78861 9.834345  29.63546       5.810301  29.63546       5.810301  0.000000       0.000000  98.78861 9.834345 ?        ?        ?              ?        
1 1 1 2   14 3  o 149.7466 6.575000  71.49406       5.537152  81.61416       7.080222  55.55717       8.884972  164.5132 7.196142 134.9800 11.00627 29.53323       13.15000 
1 1 1 2   14 4  o 89.75689 11.18675  24.59268       6.005068  24.59268       6.005068  0.000000       0.000000  89.75689 11.18675 ?        ?        ?              ?        
1 1 1 2   14 5  f 177.6505 6.557123  94.57742       6.693819  91.61000       8.320953  100.0197       11.26875  174.0816 7.992340 181.2195 10.39740 -7.137878      13.11425 
1 1 1 2   14 6  o 85.38338 8.074917  22.05161       4.123422  22.05161       4.123422  0.000000       0.000000  85.38338 8.074917 ?        ?        ?              ?        
1 1 1 2   14 7  f 187.0909 6.799290  105.1673       7.311406  101.9414       9.093327  111.0666       12.29688  183.4832 8.286672 190.6986 10.78204 -7.215378      13.59858 
1 1 1 2   14 8  o 105.2662 6.152319  33.21649       3.691939  32.32413       4.549242  34.93807       6.318760  103.4348 7.354039 107.0975 9.865203 -3.662727      12.30464 
1 1 1 2   14 9  o 200.4283 7.029375  121.1463       8.023583  118.1236       9.882040  126.9941       13.74498  197.3673 8.371921 203.4893 11.29422 -6.121964      14.05875 
1 1 1 2   14 10 o 26.44144 8.044603  -0.2774837     2.145906  -0.7996615     2.587767  0.8721396      3.839669  22.21321 9.837010 30.66967 12.73168 -8.456465      16.08921 
1 1 1 2   14 11 o 155.0486 6.617795  73.89089       5.820620  75.27384       7.217047  71.31740       9.845091  157.6325 7.655394 152.4647 10.79703 5.167786       13.23559 
1 1 1 2   14 12 o 62.72367 8.405255  13.43461       2.832663  15.39802       3.476778  9.558048       4.885339  71.20210 8.164657 54.24524 14.69461 16.95685       16.81051 
1 1 1 2   14 13 o 81.50104 7.306726  20.27488       3.465388  19.89111       4.402187  20.90017       5.619226  80.72668 9.118117 82.27540 11.41985 -1.548721      14.61345 
1 1 1 2   14 14 o 48.22875 8.937778  6.735715       2.651795  4.027323       3.338263  11.36741       4.365508  37.08226 12.60054 59.37524 12.67919 -22.29299      17.87556 
1 1 1 2   14 15 o 71.50008 8.941803  15.96590       3.625466  9.396103       4.808290  24.62233       5.519299  53.57542 14.60551 89.42472 10.32001 -35.84930      17.88361 
1 1 1 2   14 16 o 78.85252 8.420537  18.98277       3.971016  18.98277       3.971016  0.000000       0.000000  78.85252 8.420537 ?        ?        ?              ?        
1 1 1 2   14 17 o 83.03783 15.56182  22.77747       7.444313  22.77747       7.444313  0.000000       0.000000  83.03783 15.56182 ?        ?        ?              ?        
1 1 1 2   14 18 f 124.7008 7.173085  48.20105       5.345729  48.40870       7.431549  47.97841       7.695355  125.0684 9.935402 124.3331 10.34893 0.7352753      14.34617 
1 1 1 2   14 19 o 160.4533 6.354429  76.48039       5.535927  72.54810       6.505860  86.79835       10.53850  154.2289 7.053305 166.6778 10.57194 -12.44888      12.70886 
1 1 1 2   14 20 o 73.26753 7.198330  14.35056       2.725595  12.24141       3.068957  22.22572       5.930150  63.01740 8.142992 83.51766 11.87247 -20.50026      14.39666 
1 1 1 2   14 21 o 106.8558 6.922525  35.61112       3.864205  35.25672       4.484799  36.63247       7.613455  107.1453 6.998802 106.5664 11.94580 0.5789108      13.84505 
1 1 1 2   14 22 o 132.4018 6.994518  53.91656       5.167524  50.62295       6.199550  61.41376       9.353479  127.3199 8.141747 137.4837 11.37564 -10.16380      13.98904 
1 1 1 2   14 23 o 75.14226 7.884405  18.68004       3.184000  18.54448       3.849204  18.97380       5.666178  76.55151 8.407577 73.73302 13.34047 2.818489       15.76881 
1 1 1 2   14 24 o 129.7485 6.642776  50.51326       4.643519  45.37946       5.389520  65.30306       9.147689  119.8508 7.519044 139.6462 10.95308 -19.79532      13.28555 
1 1 1 2   14 25 o 39.54911 8.427415  6.124037       2.381922  7.835155       2.807940  1.733153       4.498046  47.66930 10.15986 31.42892 13.44851 16.24037       16.85483 
1 1 1 2   15 0  o 125.8295 7.483314  47.88881       5.631480  47.88881       5.631480  0.000000       0.000000  125.8295 7.483314 ?        ?        ?              ?        
1 1 1 2   15 1  o 108.4249 7.880919  35.60257       5.110370  35.60257       5.110370  0.000000       0.000000  108.4249 7.880919 ?        ?        ?              ?        
1 1 1 2   15 2  f 101.1298 11.14719  31.36978       6.742032  31.36978       6.742032  0.000000       0.000000  101.1298 11.14719 ?        ?        ?              ?        
1 1 1 2   15 3  o 33.84134 13.47220  1.999210       4.090969  1.999210       4.090969  0.000000       0.000000  33.84134 13.47220 ?        ?        ?              ?        
1 1 1 2   15 4  o 109.0379 7.720415  36.00556       5.034593  36.00556       5.034593  0.000000       0.000000  109.0379 7.720415 ?        ?        ?              ?        
1 1 1 2   15 5  o 187.7586 6.911685  109.0803       7.392523  112.7669       9.249063  102.5594       12.30101  192.8397 8.019644 182.6775 11.25926 10.16220       13.82337 
1 1 1 2   15 6  o 112.4396 6.070810  37.56417       3.922520  35.45562       4.852258  41.54082       6.663628  108.2068 7.497960 116.6724 9.549846 -8.465607      12.14162 
1 1 1 2   15 7  o 82.39128 8.661806  20.65293       4.268114  20.65293       4.268114  0.000000       0.000000  82.39128 8.661806 ?        ?        ?              ?        
1 1 1 2   15 8  o 104.9619 6.013872  33.67569       3.726144  34.59655       4.931904  32.45097       5.687661  106.7993 7.721468 103.1244 9.222014 3.674873       12.02774 
1 1 1 2   15 9  o 97.62762 6.461353  29.05289       3.623208  28.94205       4.531767  29.24926       6.032158  97.64807 7.759927 97.60716 10.33344 0.4090881E-01  12.92271 
1 1 1 2   15 10 o 36.66444 8.382071  3.808209       2.416270  6.558959       3.099492  -0.4534074     3.857910  45.21211 11.45049 28.11677 12.24429 17.09534       16.76414 
1 1 1 2   15 11 o 105.7276 7.671780  33.95969       4.850995  33.95969       4.850995  0.000000       0.000000  105.7276 7.671780 ?        ?        ?              ?        
1 1 1 2   15 12 o 69.24126 8.420481  15.38952       3.337952  18.80768       4.675184  11.83531       4.767318  78.20877 9.995326 60.27375 13.55402 17.93502       16.84096 
1 1 1 2   15 13 o 60.34858 9.714191  11.90767       3.427140  12.23442       4.890110  11.59226       4.804442  61.18370 13.70441 59.51347 13.77139 1.670235       19.42838 
1 1 1 2   15 14 o 59.39279 11.39889  11.30889       3.901711  11.30889       3.901711  0.000000       0.000000  59.39279 11.39889 ?        ?        ?              ?        
1 1 1 2   15 15 o 78.73495 7.979947  18.88627       3.466665  18.16957       4.136790  20.57670       6.353192  76.88808 8.996181 80.58183 13.18283 -3.693748      15.95989 
1 1 1 2   15 16 o 39.87061 9.745291  4.795001       2.607049  5.161927       2.974154  3.577804       5.416937  40.05508 11.68974 39.68613 15.59592 0.3689575      19.49058 
1 1 1 2   15 17 f 36.83915 9.735223  3.216904       2.735298  2.287858       3.313706  5.203588       4.845735  31.73795 12.27503 41.94035 15.11364 -10.20240      19.47045 
1 1 1 2   15 18 o 125.8573 7.059937  49.31126       5.016985  48.54850       6.145074  50.83597       8.688127  125.3666 8.195943 126.3480 11.49771 -0.9813919     14.11987 
1 1 1 2   15 19 o 66.78306 9.134746  15.33361       3.279308  16.19139       3.962068  13.46789       5.843319  71.84930 9.220470 61.71682 15.77204 10.13248       18.26949 
1 1 1 2   15 20 o 34.12650 9.398762  2.801669       2.892376  4.539791       3.681834  0.000000       4.674473  37.78690 13.21660 30.46610 13.36669 7.320797       18.79752 
1 1 1 2   15 21 o 47.83489 10.50029  7.721790       3.458767  4.418076       4.547488  12.25597       5.327457  38.03320 14.46222 57.63658 15.22724 -19.60337      21.00059 
1 1 1 2   15 22 o 54.63693 9.247282  10.89810       2.847429  11.22246       3.440956  10.19349       5.071569  57.64933 10.36106 51.62453 15.31984 6.024803       18.49456 
1 1 1 2   15 23 o 116.2818 7.296125  42.85373       4.848404  37.15464       5.902461  54.67585       8.501160  106.2892 9.285334 126.2745 11.25684 -19.98521      14.59225 
1 1 1 2   16 0  o 65.67822 9.809792  13.21821       3.853252  13.21821       3.853252  0.000000       0.000000  65.67822 9.809792 ?        ?        ?              ?        
1 1 1 2   16 1  o 108.5234 8.025212  35.80229       5.208662  35.80229       5.208662  0.000000       0.000000  108.5234 8.025212 ?        ?        ?              ?        
1 1 1 2   16 2  o 148.4536 7.854845  66.95660       6.973883  66.95660       6.973883  0.000000       0.000000  148.4536 7.854845 ?        ?        ?              ?        
1 1 1 2   16 3  o 92.57964 8.792008  26.14897       4.867992  26.14897       4.867992  0.000000       0.000000  92.57964 8.792008 ?        ?        ?              ?        
1 1 1 2   16 4  o 73.33831 9.112390  16.43822       3.996773  16.43822       3.996773  0.000000       0.000000  73.33831 9.112390 ?        ?        ?              ?        
1 1 1 2   16 5  o 65.14685 9.488367  13.00026       3.696845  13.00026       3.696845  0.000000       0.000000  65.14685 9.488367 ?        ?        ?              ?        
1 1 1 2   16 6  o 192.7051 11.39708  115.0282       13.13509  115.0282       13.13509  0.000000       0.000000  192.7051 11.39708 ?        ?        ?              ?        
1 1 1 2   16 7  o 114.5033 10.20750  40.36228       6.990106  0.000000       0.000000  40.36228       6.990106  ?        ?        114.5033 10.20750 ?              ?        
1 1 1 2   16 8  o 119.9081 7.778442  43.75177       5.578113  43.75177       5.578113  0.000000       0.000000  119.9081 7.778442 ?        ?        ?              ?        
1 1 1 2   16 9  o 119.8701 7.472544  44.62705       5.323904  39.54358       7.590799  49.54864       7.468953  112.8597 11.24611 126.8804 9.842803 -14.02068      14.94509 
1 1 1 2   16 10 o 128.2965 7.427291  50.94318       5.692997  48.03888       8.003751  53.91725       8.099326  124.4924 10.74990 132.1006 10.25175 -7.608147      14.85458 
1 1 1 2   16 11 o 88.89191 8.735550  24.23267       4.644071  24.23267       4.644071  0.000000       0.000000  88.89191 8.735550 ?        ?        ?              ?        
1 1 1 2   16 12 o 80.63303 7.824054  21.10234       3.547825  25.36670       4.834746  16.12669       5.222414  90.81975 8.901169 70.44630 12.86983 20.37345       15.64811 
1 1 1 2   16 13 o 49.99685 9.912419  8.601458       3.017590  9.517616       3.610798  6.479802       5.494849  54.11168 11.51131 45.88202 16.14044 8.229664       19.82484 
1 1 1 2   16 14 o 32.27143 9.789910  0.4184535      3.338022  0.000000       4.352843  1.015847       5.200915  30.18875 13.07610 34.35412 14.57343 -4.165365      19.57982 
1 1 1 2   16 15 o 38.59303 10.17187  4.183084       3.043781  4.666560       3.663080  3.104681       5.470786  38.76906 13.19921 38.41700 15.48059 0.3520546      20.34374 
1 1 1 2   16 16 o 32.68810 9.498715  1.939703       2.699369  2.225782       3.104858  1.054002       5.463134  30.73672 11.88355 34.63948 14.82173 -3.902761      18.99743 
1 1 1 2   16 17 o 79.26376 9.463218  20.98421       4.296414  20.33026       5.540995  21.97013       6.803649  79.06212 11.71852 79.46541 14.86224 -0.4032898     18.92644 
1 1 1 2   16 18 o 98.40833 6.709373  29.61516       3.620984  27.73494       4.281878  34.33522       6.784265  94.28170 7.593826 102.5350 11.06330 -8.253265      13.41875 
1 1 1 2   16 19 o 55.13860 9.829710  10.92705       3.088153  10.85734       3.724838  11.08031       5.522999  56.31299 11.44997 53.96420 15.98096 2.348785       19.65942 
1 1 1 2   16 20 f 111.9966 6.746149  38.06490       4.311049  31.62507       5.225148  51.79493       7.629525  98.93217 8.831098 125.0611 10.20068 -26.12893      13.49230 
1 1 1 2   17 0  o 53.29959 11.61016  9.170153       3.596168  9.170153       3.596168  0.000000       0.000000  53.29959 11.61016 ?        ?        ?              ?        
1 1 1 2   17 1  o 119.0079 8.087572  43.23167       5.756259  43.23167       5.756259  0.000000       0.000000  119.0079 8.087572 ?        ?        ?              ?        
1 1 1 2   17 2  o 80.21458 8.253915  19.66087       3.959676  19.66087       3.959676  0.000000       0.000000  80.21458 8.253915 ?        ?        ?              ?        
1 1 1 2   17 3  o 83.26194 8.957784  21.27069       4.460601  21.27069       4.460601  0.000000       0.000000  83.26194 8.957784 ?        ?        ?              ?        
1 1 1 2   17 4  o 59.19603 10.61731  11.16211       3.620736  11.16211       3.620736  0.000000       0.000000  59.19603 10.61731 ?        ?        ?              ?        
1 1 1 2   17 5  o 51.34378 12.16358  8.586671       3.677674  8.586671       3.677674  0.000000       0.000000  51.34378 12.16358 ?        ?        ?              ?        
1 1 1 2   17 6  o 110.1089 11.11897  37.83054       7.322059  37.83054       7.322059  0.000000       0.000000  110.1089 11.11897 ?        ?        ?              ?        
1 1 1 2   17 7  o 122.7479 8.330931  46.20169       6.115809  46.20169       6.115809  0.000000       0.000000  122.7479 8.330931 ?        ?        ?              ?        
1 1 1 2   17 8  o 32.39685 13.40659  1.345124       4.238428  1.345124       4.238428  0.000000       0.000000  32.39685 13.40659 ?        ?        ?              ?        
1 1 1 2   17 9  o 103.3878 6.659380  33.10727       4.065268  33.00574       5.342494  33.24691       6.265504  103.4900 8.631764 103.2857 10.14308 0.2043076      13.31876 
1 1 1 2   17 10 o 62.07257 11.05443  12.62828       3.864600  14.91913       6.993350  11.62115       4.636930  65.14344 17.55402 59.00169 13.44090 6.141747       22.10886 
1 1 1 2   17 11 o 84.08937 10.81801  24.81020       5.119094  18.45740       7.800525  29.61566       6.784358  71.80828 18.15373 96.37047 11.77114 -24.56219      21.63602 
1 1 1 2   17 12 o 132.0630 7.129529  54.82099       5.363688  54.54672       6.651451  55.33095       9.069799  132.6263 8.385722 131.4998 11.53258 1.126526       14.25906 
1 1 1 2   17 13 o 74.68559 11.26830  20.12116       4.865146  16.43980       7.723327  22.54296       6.264248  66.34219 18.67500 83.02899 12.61516 -16.68680      22.53659 
1 1 1 2   17 14 o 52.72677 10.04844  9.057175       3.043299  7.795527       3.638294  11.99641       5.553234  47.73814 12.57017 57.71540 15.68042 -9.977257      20.09688 
1 1 1 2   17 15 o 50.45607 10.28989  8.777399       3.159766  7.804684       3.907152  10.61614       5.371897  47.18083 13.28333 53.73132 15.71880 -6.550488      20.57978 
1 1 1 2   17 16 o 80.33588 7.955517  21.09776       3.669365  20.23621       4.563087  22.67441       6.172824  79.11202 9.644284 81.55973 12.65499 -2.447708      15.91103 
1 1 1 2   17 17 o 68.20734 8.831982  17.92827       3.331681  24.30981       4.397603  9.330465       5.104427  87.12138 8.440048 49.29329 15.51713 37.82809       17.66396 
1 1 1 2   17 18 o 30.88015 9.203138  1.711674       2.690563  1.252405       3.213510  2.788499       4.920603  27.54297 11.55686 34.21734 14.32585 -6.674372      18.40628 
1 1 1 2   18 0  o 100.4249 8.244072  31.08583       4.951417  31.08583       4.951417  0.000000       0.000000  100.4249 8.244072 ?        ?        ?              ?        
1 1 1 2   18 1  o 21.90433 10.13265  -2.290950      3.130947  -2.290950      3.130947  0.000000       0.000000  21.90433 10.13265 ?        ?        ?              ?        
1 1 1 2   18 2  o 52.72744 12.35171  9.213721       3.826743  9.213721       3.826743  0.000000       0.000000  52.72744 12.35171 ?        ?        ?              ?        
1 1 1 2   18 3  o 68.83829 15.04684  16.15108       6.021829  16.15108       6.021829  0.000000       0.000000  68.83829 15.04684 ?        ?        ?              ?        
1 1 1 2   18 4  o 34.27598 13.12054  2.916282       3.758563  2.916282       3.758563  0.000000       0.000000  34.27598 13.12054 ?        ?        ?              ?        
1 1 1 2   18 5  o 134.2573 8.502787  55.85694       6.827243  55.85694       6.827243  0.000000       0.000000  134.2573 8.502787 ?        ?        ?              ?        
1 1 1 2   18 6  f 71.94277 10.35199  16.34866       4.454072  16.34866       4.454072  0.000000       0.000000  71.94277 10.35199 ?        ?        ?              ?        
1 1 1 2   18 7  o 104.7021 8.858150  34.21233       5.546826  34.21233       5.546826  0.000000       0.000000  104.7021 8.858150 ?        ?        ?              ?        
1 1 1 2   18 8  o 67.20568 10.52863  14.39588       4.231789  14.39588       4.231789  0.000000       0.000000  67.20568 10.52863 ?        ?        ?              ?        
1 1 1 2   18 9  o 36.21655 14.99943  2.444316       5.311583  2.444316       5.311583  0.000000       0.000000  36.21655 14.99943 ?        ?        ?              ?        
1 1 1 2   18 10 o 37.95337 13.12835  4.636861       3.627999  4.636861       3.627999  0.000000       0.000000  37.95337 13.12835 ?        ?        ?              ?        
1 1 1 2   18 11 o 47.51693 12.82502  7.878168       3.729335  7.878168       3.729335  0.000000       0.000000  47.51693 12.82502 ?        ?        ?              ?        
1 1 1 2   18 12 o 58.28192 11.68541  11.63033       3.931300  11.63033       3.931300  0.000000       0.000000  58.28192 11.68541 ?        ?        ?              ?        
1 1 1 2   18 13 o 50.68546 11.87307  10.10651       4.183051  9.459636       6.623614  10.53567       5.395073  49.04339 17.67035 52.32753 15.86310 -3.284142      23.74614 
1 1 1 2   18 14 o 41.02413 10.89751  5.703506       3.343177  6.674568       6.492368  5.353104       3.899992  43.08047 17.02801 38.96779 13.60405 4.112686       21.79503 
1 1 1 2   18 15 o 44.66207 14.25386  7.614257       4.295516  0.000000       0.000000  7.614257       4.295516  ?        ?        44.66207 14.25386 ?              ?        
1 1 1 2   19 0  o 87.03998 13.26313  25.62882       6.904162  25.62882       6.904162  0.000000       0.000000  87.03998 13.26313 ?        ?        ?              ?        
1 1 1 2   19 1  o 40.09610 14.26973  5.262293       4.306927  5.262293       4.306927  0.000000       0.000000  40.09610 14.26973 ?        ?        ?              ?        
1 1 1 2   19 2  o 41.76723 16.26450  5.315397       5.848326  5.315397       5.848326  0.000000       0.000000  41.76723 16.26450 ?        ?        ?              ?        
1 1 1 2   19 3  o 39.98458 13.51494  5.387293       3.840149  5.387293       3.840149  0.000000       0.000000  39.98458 13.51494 ?        ?        ?              ?        
1 1 1 2   19 4  o 46.45218 14.71811  7.745540       4.586255  7.745540       4.586255  0.000000       0.000000  46.45218 14.71811 ?        ?        ?              ?        
1 1 1 2   19 5  f 92.29508 9.243580  27.29428       5.102289  27.29428       5.102289  0.000000       0.000000  92.29508 9.243580 ?        ?        ?              ?        
1 1 1 2   19 6  f 31.31091 12.69564  2.155007       3.704188  2.155007       3.704188  0.000000       0.000000  31.31091 12.69564 ?        ?        ?              ?        
1 1 1 2   19 7  o 33.71350 12.93040  3.281626       3.654863  3.281626       3.654863  0.000000       0.000000  33.71350 12.93040 ?        ?        ?              ?        
1 1 1 2   19 8  o 35.20961 15.15044  2.148000       5.766113  2.148000       5.766113  0.000000       0.000000  35.20961 15.15044 ?        ?        ?              ?        
1 1 1 2   19 9  o 58.99841 12.37476  12.36883       4.227005  12.36883       4.227005  0.000000       0.000000  58.99841 12.37476 ?        ?        ?              ?        
1 1 1 2   19 10 o 42.33813 16.33871  6.635013       5.860870  6.635013       5.860870  0.000000       0.000000  42.33813 16.33871 ?        ?        ?              ?        
1 1 1 3   0  0  o 223.9502 18.04856  157.4565       23.10542  176.0613       32.50554  138.4563       32.84916  238.6895 23.27912 209.2109 27.58778 -0.000000      0.000000 
1 1 1 3   0  1  o 127.2337 8.866214  49.87663       6.595836  49.81300       9.274328  49.94174       9.382452  127.1703 12.46929 127.2971 12.60777 -0.000000      0.000000 
1 1 1 3   0  2  o 87.97240 7.841444  24.66253       3.382648  23.36487       6.482065  25.14817       3.965410  85.16228 13.81784 90.78251 7.417570 -0.000000      0.000000 
1 1 1 3   0  3  o 185.1268 10.43116  104.7775       11.36297  107.7718       15.81715  101.5842       16.33466  188.0431 14.25278 182.2105 15.23464 -0.000000      0.000000 
1 1 1 3   0  4  o 89.58529 8.500917  25.27330       4.285382  22.33995       5.936392  28.46534       6.192615  83.59714 12.75488 95.57344 11.24168 -0.000000      0.000000 
1 1 1 3   0  5  o 245.0267 11.87968  182.5945       17.21553  176.7830       24.11322  188.6363       24.58655  240.9655 16.92400 249.0880 16.67588 -0.000000      0.000000 
1 1 1 3   0  6  o 124.3483 8.563133  47.57132       6.195924  42.75506       8.593389  52.78592       8.941707  117.4689 12.59785 131.2277 11.60186 -0.000000      0.000000 
1 1 1 3   0  7  f 175.7154 13.88395  94.32857       14.38094  0.000000       0.000000  94.32857       14.38094  175.7154 13.88395 175.7154 13.88395 -0.000000      0.000000 
1 1 1 3   0  8  o 192.2088 9.230390  112.7314       10.17156  113.9838       12.94387  110.7094       16.44674  194.0432 11.24002 190.3744 14.64454 -0.000000      0.000000 
1 1 1 3   0  9  o 44.36631 13.00940  7.232330       2.998686  7.232330       2.998686  0.000000       0.000000  44.36631 13.00940 44.36631 13.00940 -0.000000      0.000000 
1 1 1 3   0  10 o 19.02404 11.21669  1.222265       2.179650  1.222265       2.179650  0.000000       0.000000  19.02404 11.21669 19.02404 11.21669 -0.000000      0.000000 
1 1 1 3   0  11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 3   0  12 o 461.9160 28.14392  654.0904       77.08768  0.000000       0.000000  654.0904       77.08768  461.9160 28.14392 461.9160 28.14392 -0.000000      0.000000 
1 1 1 3   0  13 o 533.1898 32.06525  872.5560       101.4030  0.000000       0.000000  872.5560       101.4030  533.1898 32.06525 533.1898 32.06525 -0.000000      0.000000 
1 1 1 3   0  14 o 187.1224 11.18080  105.9911       12.41023  105.9911       12.41023  0.000000       0.000000  187.1224 11.18080 187.1224 11.18080 -0.000000      0.000000 
1 1 1 3   0  15 o 354.8753 16.38899  380.2368       34.61461  380.2368       34.61461  0.000000       0.000000  354.8753 16.38899 354.8753 16.38899 -0.000000      0.000000 
1 1 1 3   0  16 o 87.55978 10.78975  23.98347       5.419941  23.98347       5.419941  0.000000       0.000000  87.55978 10.78975 87.55978 10.78975 -0.000000      0.000000 
1 1 1 3   0  17 f 354.2976 16.36959  379.3753       34.51719  379.3753       34.51719  0.000000       0.000000  354.2976 16.36959 354.2976 16.36959 -0.000000      0.000000 
1 1 1 3   0  18 o 125.1502 10.60043  47.94174       7.803206  47.94174       7.803206  0.000000       0.000000  125.1502 10.60043 125.1502 10.60043 -0.000000      0.000000 
1 1 1 3   0  19 o 76.79445 11.97288  21.46323       4.434782  24.29953       5.550916  16.45823       7.373772  88.01672 11.01163 65.57217 21.26365 -0.000000      0.000000 
1 1 1 3   0  20 o 403.8732 15.83927  502.5622       35.95353  508.3384       44.44720  491.6284       61.15166  408.9327 18.25665 398.8136 25.88869 -0.000000      0.000000 
1 1 1 3   0  21 o 239.2601 11.39755  180.7481       15.10407  193.3098       18.82232  158.0306       25.31215  252.5552 12.53189 225.9650 19.04123 -0.000000      0.000000 
1 1 1 3   0  22 o 86.18486 12.75085  26.06153       5.145562  27.32390       6.167361  23.17011       9.333879  93.23888 11.53431 79.13084 22.74415 -0.000000      0.000000 
1 1 1 3   0  23 o 411.0856 18.74854  519.2720       45.87585  519.2720       45.87585  0.000000       0.000000  411.0856 18.74854 411.0856 18.74854 -0.000000      0.000000 
1 1 1 3   0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 3   0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 3   0  26 o 79.10567 20.95817  22.84221       8.566678  0.000000       0.000000  22.84221       8.566678  79.10567 20.95817 79.10567 20.95817 -0.000000      0.000000 
1 1 1 3   0  27 o 124.9652 11.51639  48.55820       8.438951  48.55820       8.438951  0.000000       0.000000  124.9652 11.51639 124.9652 11.51639 -0.000000      0.000000 
1 1 1 3   0  28 o 56.12098 16.34958  11.76905       4.764214  11.76905       4.764214  0.000000       0.000000  56.12098 16.34958 56.12098 16.34958 -0.000000      0.000000 
1 1 1 3   0  29 o 21.66116 10.26917  -1.657786      3.683746  -0.2942495E-03 4.455564  -5.238159      6.548490  22.06656 14.29082 21.25576 14.75114 -0.000000      0.000000 
1 1 1 3   0  30 f 21.63968 10.45630  -1.755569      3.315587  -1.667908      3.716756  -2.097153      7.336869  17.66403 11.94825 25.61534 17.16323 -0.000000      0.000000 
1 1 1 3   0  31 o 339.2199 16.87143  366.2547       34.03470  366.2547       34.03470  0.000000       0.000000  339.2199 16.87143 339.2199 16.87143 -0.000000      0.000000 
1 1 1 3   0  32 o 49.26064 19.10162  10.53720       5.353545  10.53720       5.353545  0.000000       0.000000  49.26064 19.10162 49.26064 19.10162 -0.000000      0.000000 
1 1 1 3   0  33 o 198.7082 12.36245  125.5869       14.56120  125.5869       14.56120  0.000000       0.000000  198.7082 12.36245 198.7082 12.36245 -0.000000      0.000000 
1 1 1 3   0  34 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 3   1  0  o 282.7606 10.99986  240.3965       18.58919  231.2000       26.36271  249.4910       26.21608  277.3487 15.89343 288.1726 15.21138 -10.82391      21.99971 
1 1 1 3   1  1  o 350.8564 13.61832  370.9250       28.57118  379.3885       40.47284  362.5175       40.33899  354.8721 19.06977 346.8408 19.44682 8.031311       27.23665 
1 1 1 3   1  2  o 85.60393 4.603377  22.03293       2.345265  20.56488       3.414467  23.34410       3.226887  82.88753 6.887910 88.32033 6.109093 -5.432800      9.206754 
1 1 1 3   1  3  o 402.3008 11.82664  486.9232       28.45494  487.9903       40.29741  485.8622       40.18555  402.7397 16.73040 401.8620 16.72040 0.8777161      23.65329 
1 1 1 3   1  4  o 477.6612 13.87841  688.3234       39.64565  694.8170       56.15135  681.8683       55.98384  479.9212 19.56338 475.4011 19.69047 4.520081       27.75681 
1 1 1 3   1  5  o 561.3652 15.64502  954.1631       52.51001  982.6137       74.39739  925.9212       74.12411  569.7955 21.83194 552.9350 22.41502 16.86053       31.29004 
1 1 1 3   1  6  o 308.1302 8.921265  284.2630       16.33921  277.0606       21.80636  293.4829       24.67241  303.7613 12.00341 312.4992 13.20129 -8.737946      17.84253 
1 1 1 3   1  7  o 304.6855 10.27669  279.5294       18.72466  284.4977       26.65640  274.6900       26.30836  307.3625 14.50121 302.0086 14.56559 5.353851       20.55338 
1 1 1 3   1  8  o 388.5563 23.86645  461.2765       55.46104  461.2765       55.46104  0.000000       0.000000  388.5563 23.86645 ?        ?        ?              ?        
1 1 1 3   1  9  o 53.18127 5.714907  8.673944       1.757328  9.816672       2.450481  7.464005       2.521517  57.23530 7.158813 49.12724 8.910221 8.108063       11.42981 
1 1 1 3   1  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 3   1  11 o 349.5248 10.02858  373.3724       19.70165  383.9291       24.24744  352.8621       33.79785  357.3989 11.34400 341.6507 16.54095 15.74817       20.05715 
1 1 1 3   1  12 o 193.5271 11.04874  112.4818       12.78795  0.000000       0.000000  112.4818       12.78795  ?        ?        193.5271 11.04874 ?              ?        
1 1 1 3   1  13 o 380.4425 17.11062  436.6411       38.93149  0.000000       0.000000  436.6411       38.93149  ?        ?        380.4425 17.11062 ?              ?        
1 1 1 3   1  14 o 110.5124 13.33814  36.68918       8.815613  0.000000       0.000000  36.68918       8.815613  ?        ?        110.5124 13.33814 ?              ?        
1 1 1 3   1  15 o 389.8225 9.427809  457.1129       21.80446  462.1110       29.14619  450.7604       32.85889  392.3594 12.42085 387.2857 14.18650 5.073730       18.85562 
1 1 1 3   1  16 o 123.6283 6.723714  46.59791       4.715365  43.26068       7.905391  48.44095       5.874877  120.0824 11.00772 127.1741 7.724205 -7.091682      13.44743 
1 1 1 3   1  17 o 275.0980 8.398720  227.1678       13.12715  226.7376       16.20243  227.9896       22.39520  274.9190 9.854373 275.2769 13.60314 -0.3578186     16.79744 
1 1 1 3   1  18 o 324.2099 8.263772  315.6957       15.93828  311.9601       21.40618  320.3429       23.87575  322.1504 11.11051 326.2694 12.23586 -4.119019      16.52754 
1 1 1 3   1  19 o 356.5119 8.869166  383.2242       18.78061  383.1444       25.13435  383.3251       28.25899  356.6426 11.78388 356.3812 13.25853 0.2614441      17.73833 
1 1 1 3   1  20 o 322.2856 8.284974  313.3211       15.86879  312.8835       21.28020  313.8691       23.81719  322.1917 11.04371 322.3796 12.35312 -0.1879883     16.56995 
1 1 1 3   1  21 o 132.0262 6.871579  51.62161       5.292656  56.50149       8.637204  48.68754       6.697377  136.8477 10.55333 127.2046 8.803504 9.643082       13.74316 
1 1 1 3   1  22 o 285.4963 10.15390  249.2639       17.28916  228.9944       24.50676  269.3485       24.39474  273.6658 14.97336 297.3269 13.71879 -23.66110      20.30779 
1 1 1 3   1  23 o 240.3227 12.99797  176.3324       18.68172  176.3324       18.68172  0.000000       0.000000  240.3227 12.99797 ?        ?        ?              ?        
1 1 1 3   1  24 o 267.6583 10.09304  217.4928       16.15656  217.4928       16.15656  0.000000       0.000000  267.6583 10.09304 ?        ?        ?              ?        
1 1 1 3   1  25 o 173.8646 7.244874  94.06768       7.184022  99.58710       9.067250  84.76010       11.77465  181.3899 8.358265 166.3393 11.83605 15.05060       14.48975 
1 1 1 3   1  26 o 91.85280 7.213731  25.29042       3.882060  23.57461       4.945504  28.04487       6.266066  88.01096 9.395664 95.69464 10.94866 -7.683678      14.42746 
1 1 1 3   1  27 o 30.21991 9.063101  0.4147823      2.822982  -6.956146      6.178388  2.359625       3.173630  28.44571 13.49459 31.99411 12.10187 -3.548399      18.12620 
1 1 1 3   1  28 o 211.2361 8.975579  142.2117       10.61790  128.9959       18.03637  149.2209       13.13517  201.9150 14.93600 220.5571 9.957916 -18.64211      17.95116 
1 1 1 3   1  29 o 225.7643 8.359805  159.0928       11.05279  155.9365       17.36870  161.2408       14.32840  222.9343 13.02699 228.5944 10.48059 -5.660110      16.71961 
1 1 1 3   1  30 o 131.2969 6.877057  53.44445       5.370657  58.02261       7.466474  48.53622       7.730941  137.4091 9.085603 125.1848 10.32606 12.22433       13.75411 
1 1 1 3   1  31 o 117.6173 7.946711  43.75625       5.517740  51.81397       7.842483  35.85773       7.764626  128.9296 10.17079 106.3051 12.21294 22.62448       15.89342 
1 1 1 3   1  32 o 64.17661 8.293899  13.42098       3.107829  14.14695       4.318371  12.64100       4.476142  66.76068 10.81566 61.59253 12.57683 5.168148       16.58780 
1 1 1 3   1  33 o 66.25784 12.30863  14.85189       4.697903  0.000000       0.000000  14.85189       4.697903  ?        ?        66.25784 12.30863 ?              ?        
1 1 1 3   1  34 o 71.56950 14.92225  18.91238       6.180259  0.000000       0.000000  18.91238       6.180259  ?        ?        71.56950 14.92225 ?              ?        
1 1 1 3   2  0  o 257.2459 9.072961  198.8027       13.94097  188.1431       19.77940  209.3256       19.65222  250.3588 13.21003 264.1331 12.44064 -13.77428      18.14592 
1 1 1 3   2  1  o 194.3618 7.712257  113.3047       8.960933  110.1136       12.72000  116.4487       12.62587  191.6349 11.09855 197.0887 10.71157 -5.453781      15.42451 
1 1 1 3   2  2  o 279.8089 9.233392  236.2780       15.32533  201.6704       21.67214  270.8931       21.67445  259.1261 13.98441 300.4918 12.06061 -41.36566      18.46678 
1 1 1 3   2  3  o 218.5329 7.360771  143.1800       9.619767  142.0770       13.63564  144.2730       13.57338  217.6915 10.47340 219.3743 10.34561 -1.682816      14.72154 
1 1 1 3   2  4  o 548.4494 15.80229  911.0387       51.82164  890.2432       73.31989  931.7969       73.25390  542.1120 22.61448 554.7868 22.07793 -12.67480      31.60458 
1 1 1 3   2  5  o 381.2362 12.10025  441.1713       27.37461  407.0323       40.29099  470.4423       37.30797  367.2117 18.34616 395.2607 15.78235 -28.04907      24.20050 
1 1 1 3   2  6  o 401.7326 18.28019  487.8175       43.92019  0.000000       0.000000  487.8175       43.92019  ?        ?        401.7326 18.28019 ?              ?        
1 1 1 3   2  7  o 262.8846 8.990294  207.0540       14.09188  185.8268       19.32458  231.1613       20.59379  248.5166 13.00194 277.2527 12.41978 -28.73611      17.98059 
1 1 1 3   2  8  o 166.6581 9.996903  82.07843       8.866705  80.18190       10.33860  87.35298       17.24148  163.3820 10.58063 169.9342 16.96475 -6.552216      19.99381 
1 1 1 3   2  9  o 369.3336 10.75533  412.3846       23.24451  414.4125       29.97667  409.3266       36.81157  370.8482 13.51577 367.8190 16.73416 3.029236       21.51065 
1 1 1 3   2  10 o 318.0772 9.079925  304.6486       17.14131  304.8815       22.88281  304.3508       25.87495  318.3502 12.01871 317.8042 13.61362 0.5459900      18.15985 
1 1 1 3   2  11 o 279.7050 9.257509  235.2030       15.40295  238.2196       23.07152  232.7773       20.68885  281.2315 13.71722 278.1786 12.43559 3.052856       18.51502 
1 1 1 3   2  12 f 324.5648 9.682439  316.6078       18.38800  315.1278       23.64971  318.8702       29.24001  323.8152 12.21187 325.3143 15.02893 -1.499054      19.36488 
1 1 1 3   2  13 o 641.5155 19.44925  1258.789       74.52595  1193.311       105.7676  1323.353       105.0275  624.5191 28.31788 658.5120 26.66816 -33.99286      38.89849 
1 1 1 3   2  14 o 204.1310 7.559894  125.3782       8.982080  123.1321       14.40489  126.8070       11.48914  202.5607 11.89073 205.7012 9.339089 -3.140503      15.11979 
1 1 1 3   2  15 o 501.0123 19.11796  774.6499       53.90842  796.4243       66.47497  732.8210       92.13476  513.0548 21.66447 488.9698 31.50614 24.08505       38.23593 
1 1 1 3   2  16 o 278.0298 8.523996  234.7965       13.40278  240.7070       16.57848  223.6452       22.77167  283.3338 9.783628 272.7259 13.96119 10.60791       17.04799 
1 1 1 3   2  17 o 323.4813 12.33425  314.5938       23.86207  0.000000       0.000000  314.5938       23.86207  ?        ?        323.4813 12.33425 ?              ?        
1 1 1 3   2  18 o 275.7655 9.861679  229.9343       16.21320  209.9752       23.00134  249.6441       22.85720  263.7317 14.58292 287.7994 13.27966 -24.06775      19.72336 
1 1 1 3   2  19 o 295.3823 10.18328  263.9809       17.96325  282.6527       25.58690  245.8338       25.22472  305.7790 13.99148 284.9856 14.79984 20.79343       20.36657 
1 1 1 3   2  20 o 307.1033 9.488544  283.3073       17.08873  296.4391       27.22075  274.7654       21.95400  312.6013 14.56006 301.6053 12.17106 10.99603       18.97709 
1 1 1 3   2  21 o 214.3678 8.893077  138.3319       11.40139  138.3319       11.40139  0.000000       0.000000  214.3678 8.893077 ?        ?        ?              ?        
1 1 1 3   2  22 o 226.5619 13.50963  156.4375       18.30529  156.4375       18.30529  0.000000       0.000000  226.5619 13.50963 ?        ?        ?              ?        
1 1 1 3   2  23 o 214.5634 8.619771  140.3400       11.05653  135.5234       15.61268  145.1858       15.66001  210.8047 12.38371 218.3221 11.99356 -7.517349      17.23954 
1 1 1 3   2  24 o 334.7805 10.48522  348.5496       20.46917  336.6214       32.43169  356.4471       26.38925  328.6845 16.49849 340.8763 12.94446 -12.19180      20.97043 
1 1 1 3   2  25 o 138.7323 6.154888  58.07214       5.094181  54.58419       6.915169  62.21113       7.532929  134.2167 8.614897 143.2478 8.792847 -9.031189      12.30978 
1 1 1 3   2  26 o 75.37738 7.263687  17.25363       3.262134  16.17395       4.386366  18.58982       4.879670  72.78539 10.07661 77.96938 10.46454 -5.183983      14.52737 
1 1 1 3   2  27 o 80.09797 7.894745  19.59858       3.733454  18.84825       4.866055  20.67240       5.821200  78.40382 10.37752 81.79211 11.90022 -3.388290      15.78949 
1 1 1 3   2  28 o 165.2216 7.101587  83.18145       6.773244  81.42296       8.495337  86.24962       11.22147  163.3824 8.694190 167.0609 11.23126 -3.678558      14.20317 
1 1 1 3   2  29 o 195.2345 12.00652  118.8403       14.01909  0.000000       0.000000  118.8403       14.01909  ?        ?        195.2345 12.00652 ?              ?        
1 1 1 3   2  30 o 84.53616 11.00935  24.78481       5.040374  19.61009       8.546737  27.54431       6.241244  75.07135 19.01509 94.00098 11.10178 -18.92963      22.01870 
1 1 1 3   2  31 o 46.16864 14.07583  7.020739       4.239059  0.000000       0.000000  7.020739       4.239059  ?        ?        46.16864 14.07583 ?              ?        
1 1 1 3   2  32 o 105.3670 7.981804  35.53596       5.008840  35.21104       7.398321  35.81092       6.805847  104.5858 11.82808 106.1483 10.72069 -1.562515      15.96361 
1 1 1 3   2  33 o 54.44014 15.86901  7.831913       4.735013  7.098581       4.872528  20.27648       20.07216  45.09604 15.22369 63.78423 27.84853 -18.68819      31.73801 
1 1 1 3   2  34 o 64.70234 28.58437  31.46833       21.72243  0.000000       0.000000  31.46833       21.72243  ?        ?        64.70234 28.58437 ?              ?        
1 1 1 3   3  0  o 580.5814 17.41710  1024.215       60.38638  961.7659       85.46942  1086.460       85.32923  562.6183 25.40099 598.5444 23.83719 -35.92609      34.83421 
1 1 1 3   3  1  o 536.1387 16.12212  870.8966       51.69389  867.0485       73.18689  874.7278       73.02577  534.9334 22.87638 537.3439 22.72362 -2.410522      32.24425 
1 1 1 3   3  2  o 138.1261 6.664690  57.33156       5.488451  52.47472       7.798932  62.09710       7.725278  132.3004 9.856607 143.9517 8.973274 -11.65129      13.32938 
1 1 1 3   3  3  o 174.2388 6.860237  91.43344       7.081912  94.35171       9.480718  87.74960       10.65196  177.4330 8.934302 171.0446 10.41296 6.388382       13.72047 
1 1 1 3   3  4  f 341.1553 21.11569  348.4732       30.35240  370.4528       80.25064  344.8041       32.78804  344.0923 38.99664 338.2182 16.20960 5.874115       42.23138 
1 1 1 3   3  5  o 417.4316 13.03063  527.2548       32.51439  509.4651       46.07329  544.9047       45.89183  410.3243 18.77482 424.5389 18.07472 -14.21460      26.06126 
1 1 1 3   3  6  o 278.4189 18.08336  239.9379       20.47516  240.9159       22.04386  233.7910       55.26539  282.9511 13.02657 273.8867 33.73929 9.064392       36.16671 
1 1 1 3   3  7  o 229.7303 7.792657  158.5832       10.70629  159.3392       15.20655  157.8402       15.07626  230.2709 11.04194 229.1896 10.99898 1.081345       15.58531 
1 1 1 3   3  8  o 337.9031 10.61820  345.2998       21.37761  352.8595       29.19226  336.5575       31.39252  342.0524 14.27016 333.7538 15.72728 8.298553       21.23640 
1 1 1 3   3  9  o 106.1859 6.631754  33.86451       4.207489  33.20657       6.048687  34.48132       5.856539  105.1759 9.616090 107.1958 9.135177 -2.019882      13.26351 
1 1 1 3   3  10 o 223.2504 9.040422  151.1060       11.93630  141.4288       17.93283  158.8037       15.99399  216.6630 13.83942 229.8378 11.63561 -13.17479      18.08084 
1 1 1 3   3  11 o 327.4891 11.05612  325.9216       21.45533  300.9068       31.80265  346.8171       29.06645  315.6436 16.84690 339.3347 14.32246 -23.69101      22.11223 
1 1 1 3   3  12 o 293.2089 9.598253  257.6387       16.75972  267.6877       25.06747  249.5158       22.53753  298.3031 14.05097 288.1147 13.07960 10.18835       19.19651 
1 1 1 3   3  13 o 280.0680 8.784982  235.3974       14.41929  234.9872       18.61503  236.0128       22.79924  279.8748 11.12125 280.2613 13.60225 -0.3865356     17.56996 
1 1 1 3   3  14 o 521.2556 19.34887  835.3887       56.98667  802.7601       97.06221  852.5523       70.39706  511.7852 31.71145 530.7261 22.17879 -18.94086      38.69773 
1 1 1 3   3  15 o 311.4908 9.051276  292.0483       16.72963  296.9591       22.41105  285.8675       25.14236  314.5443 11.91335 308.4373 13.62991 6.107086       18.10255 
1 1 1 3   3  16 o 501.1248 21.88970  762.1764       65.60426  762.1764       65.60426  0.000000       0.000000  501.1248 21.88970 ?        ?        ?              ?        
1 1 1 3   3  17 o 594.2495 23.94804  1079.865       85.11087  0.000000       0.000000  1079.865       85.11087  ?        ?        594.2495 23.94804 ?              ?        
1 1 1 3   3  18 o 119.8985 7.372522  43.61072       5.210845  40.58663       7.910781  45.92849       6.925593  116.1317 11.38996 123.6652 9.364037 -7.533478      14.74504 
1 1 1 3   3  19 o 237.3973 15.46565  182.9358       13.03790  185.5180       13.79336  161.2812       39.94390  248.4319 9.283603 226.3627 29.50525 22.06914       30.93129 
1 1 1 3   3  20 o 490.6194 38.19592  888.9318       70.03176  899.8106       75.16158  817.2973       192.8709  537.8292 23.36712 443.4098 72.73025 94.41940       76.39183 
1 1 1 3   3  21 o 145.2478 7.420836  63.83650       6.396268  62.74700       9.618566  64.70026       8.564322  144.0394 11.16562 146.4563 9.777740 -2.416962      14.84167 
1 1 1 3   3  22 o 55.32364 9.329946  9.665225       2.986533  9.621290       3.810767  9.735170       4.808239  55.25692 11.88424 55.39035 14.38598 -0.1334305     18.65989 
1 1 1 3   3  23 o 77.04916 8.104959  19.39066       3.382657  22.22449       4.302744  14.80508       5.473383  85.79546 8.385614 68.30285 13.87238 17.49261       16.20992 
1 1 1 3   3  24 o 70.42554 10.58169  16.29105       4.293509  12.89447       6.858767  18.47967       5.505682  63.11737 17.53955 77.73370 11.84283 -14.61633      21.16337 
1 1 1 3   3  25 o 170.3076 8.989355  90.58641       8.965468  82.11729       13.75314  96.84502       11.82284  162.6984 14.13424 177.9168 11.11114 -15.21844      17.97871 
1 1 1 3   3  26 f 264.7126 8.063060  215.9751       12.46141  218.2191       16.03962  212.5583       19.79238  267.2634 10.03479 262.1618 12.62358 5.101654       16.12612 
1 1 1 3   3  27 o 245.2229 8.368140  188.5444       11.63696  194.7969       14.49693  177.2160       19.51339  252.4042 9.603582 238.0416 13.70672 14.36263       16.73628 
1 1 1 3   3  28 o 182.1761 6.767073  101.7010       7.288179  101.5610       9.610802  101.8905       11.18044  182.3671 8.811845 181.9852 10.27251 0.3818817      13.53415 
1 1 1 3   3  29 o 141.6832 11.67472  62.53390       9.892611  0.000000       0.000000  62.53390       9.892611  ?        ?        141.6832 11.67472 ?              ?        
1 1 1 3   3  30 o 130.1294 7.920807  52.94381       6.161933  54.60143       8.714490  51.28633       8.714088  132.2591 11.01717 127.9997 11.38326 4.259392       15.84161 
1 1 1 3   3  31 o 151.7698 11.91348  71.85555       7.477643  69.61974       8.044284  86.06938       20.28267  149.8923 8.973495 153.6472 22.07262 -3.754913      23.82697 
1 1 1 3   3  32 o 117.2383 16.04952  51.72638       10.12083  48.50009       12.06335  59.39520       18.59861  117.6361 17.14672 116.8406 27.13555 0.7955093      32.09904 
1 1 1 3   3  33 o 57.46352 8.954094  11.55747       3.323035  19.07566       4.756525  4.389429       4.644442  76.67720 10.37235 38.24983 14.59854 38.42737       17.90819 
1 1 1 3   3  34 o 93.28565 11.36817  29.51447       6.342372  29.51447       6.342372  0.000000       0.000000  93.28565 11.36817 ?        ?        ?              ?        
1 1 1 3   4  0  o 288.5193 9.657943  250.4115       16.66444  253.3795       23.64694  247.4834       23.48801  290.2220 13.62380 286.8167 13.69290 3.405304       19.31589 
1 1 1 3   4  1  o 576.0466 24.41155  1011.599       84.10062  0.000000       0.000000  1011.599       84.10062  ?        ?        576.0466 24.41155 ?              ?        
1 1 1 3   4  2  o 391.6582 17.31608  463.3525       40.56048  0.000000       0.000000  463.3525       40.56048  ?        ?        391.6582 17.31608 ?              ?        
1 1 1 3   4  3  o 403.7495 17.73481  492.9189       42.82376  492.9189       42.82376  0.000000       0.000000  403.7495 17.73481 ?        ?        ?              ?        
1 1 1 3   4  4  o 571.8833 24.40178  999.8011       83.45940  999.8011       83.45940  0.000000       0.000000  571.8833 24.40178 ?        ?        ?              ?        
1 1 1 3   4  5  o 318.9556 10.03498  305.7799       19.10502  293.4639       26.04826  320.1188       28.10609  312.0659 13.95681 325.8453 14.42257 -13.77942      20.06995 
1 1 1 3   4  6  o 158.6193 7.249876  77.32540       6.712010  87.42481       8.982308  64.55585       10.10015  170.7118 8.797881 146.5268 11.52563 24.18498       14.49975 
1 1 1 3   4  7  o 447.3565 14.03460  605.6962       37.43633  544.9593       51.22758  675.3090       54.84308  423.2496 20.23769 471.4634 19.45036 -48.21375      28.06921 
1 1 1 3   4  8  o 320.8922 11.06622  312.4662       21.09202  271.0604       29.85305  353.7369       29.80427  299.3495 16.67492 342.4348 14.55306 -43.08533      22.13243 
1 1 1 3   4  9  o 338.8493 10.76344  344.9826       21.75519  366.4861       32.22644  326.9777       29.48852  348.4612 15.46364 329.2375 14.97606 19.22369       21.52687 
1 1 1 3   4  10 o 339.2304 10.47217  346.7680       21.23969  357.9922       30.15049  335.7105       29.92568  344.7120 14.62486 333.7488 14.99264 10.96313       20.94435 
1 1 1 3   4  11 o 748.4250 19.99593  1715.940       89.50198  1725.506       126.6991  1706.411       126.4511  750.5402 28.22625 746.3100 28.33069 4.230164       39.99186 
1 1 1 3   4  12 o 252.0536 9.665617  193.3285       14.37610  162.4048       20.78241  221.7035       19.90754  232.3588 14.95514 271.7485 12.24910 -39.38969      19.33123 
1 1 1 3   4  13 o 711.1276 19.24945  1543.583       80.08096  1557.860       103.3800  1522.162       126.6266  716.6282 24.12105 705.6268 30.00568 11.00140       38.49891 
1 1 1 3   4  14 o 755.7308 22.53924  1752.865       101.8304  1701.298       144.2739  1804.056       143.7475  744.3271 32.40990 767.1345 31.33159 -22.80737      45.07849 
1 1 1 3   4  15 o 391.5831 14.81526  460.3923       33.07901  477.8262       56.42223  451.2614       40.83268  396.4611 23.79597 386.7051 17.65557 9.755981       29.63051 
1 1 1 3   4  16 o 539.0002 16.46214  885.8689       53.06528  890.5192       75.37176  881.2982       74.72374  540.3845 23.32166 537.6159 23.24022 2.768616       32.92427 
1 1 1 3   4  17 o 278.2664 16.72468  219.2286       21.73772  209.0476       23.89900  268.0030       52.30962  263.0256 15.19271 293.5071 29.80003 -30.48148      33.44937 
1 1 1 3   4  18 o 130.2744 8.129875  51.31685       6.282884  49.47396       9.409195  52.79974       8.440247  128.0883 12.28278 132.4605 10.65424 -4.372192      16.25975 
1 1 1 3   4  19 o 151.2207 6.344201  68.28960       5.689978  65.37383       7.509835  72.21942       8.718432  147.4972 8.513345 154.9441 9.408428 -7.446854      12.68840 
1 1 1 3   4  20 o 114.1600 6.410022  39.20237       4.334786  38.99459       5.741202  39.47788       6.611039  113.8604 8.431094 114.4596 9.657648 -0.5991745     12.82004 
1 1 1 3   4  21 o 315.3231 10.54513  304.1745       19.73741  303.1051       29.74097  305.0162       26.38520  314.3909 15.81754 316.2554 13.95006 -1.864532      21.09025 
1 1 1 3   4  22 o 261.2624 7.871846  206.7967       12.01436  205.0548       15.39714  209.5083       19.21045  260.2785 9.891350 262.2464 12.24847 -1.967896      15.74369 
1 1 1 3   4  23 o 232.7207 7.436924  164.9169       10.12481  166.0792       13.06151  163.1671       16.02637  234.1532 9.327107 231.2882 11.58605 2.864975       14.87385 
1 1 1 3   4  24 o 107.1950 7.103818  35.72756       4.343295  37.82258       5.481852  32.19465       7.118683  111.8170 8.197346 102.5730 11.60433 9.243942       14.20764 
1 1 1 3   4  25 o 78.67004 9.688755  18.81093       4.323572  22.22737       7.228709  16.90799       5.394936  83.22916 15.07757 74.11092 12.17188 9.118248       19.37751 
1 1 1 3   4  26 o 200.3819 8.659179  124.0647       10.18903  124.6204       15.99442  123.6852       13.21819  200.1303 13.36317 200.6335 11.01596 -0.5031891     17.31836 
1 1 1 3   4  27 o 63.12052 9.931961  13.02841       3.633302  13.61296       4.847555  12.27906       5.488450  65.07163 12.91192 61.16941 15.09496 3.902222       19.86392 
1 1 1 3   4  28 o 143.6649 10.11454  63.51350       8.690461  0.000000       0.000000  63.51350       8.690461  ?        ?        143.6649 10.11454 ?              ?        
1 1 1 3   4  29 o 47.63232 14.31848  3.826601       3.442667  3.810571       3.516995  4.193862       16.83443  36.59557 12.90866 58.66906 25.56251 -22.07348      28.63695 
1 1 1 3   4  30 o 207.4051 7.885149  136.3652       9.334257  140.4757       11.71218  129.2090       15.45358  213.2771 9.182210 201.5330 12.82144 11.74417       15.77030 
1 1 1 3   4  31 o 174.8976 7.453369  96.34580       7.502420  96.07800       9.426153  96.80866       12.39234  175.8167 8.964541 173.9785 11.90999 1.838211       14.90674 
1 1 1 3   4  32 o 53.42451 10.50603  9.620191       3.298705  8.717280       3.984282  11.58792       5.881807  50.34868 13.10469 56.50035 16.42478 -6.151672      21.01205 
1 1 1 3   4  33 o 38.05148 10.96101  3.906829       3.779420  0.8533620      7.536545  4.932709       4.368414  37.22477 16.61775 38.87819 14.29772 -1.653427      21.92201 
1 1 1 3   4  34 o 25.95188 8.746403  -3.784062      3.571234  -8.995189      6.884040  -1.865231      4.177302  26.53171 12.98142 25.37204 11.72523 1.159676       17.49281 
1 1 1 3   5  0  o 298.3867 13.90262  268.3037       24.80976  0.000000       0.000000  268.3037       24.80976  ?        ?        298.3867 13.90262 ?              ?        
1 1 1 3   5  1  o 123.8097 9.115170  45.99163       6.749410  45.99163       6.749410  0.000000       0.000000  123.8097 9.115170 ?        ?        ?              ?        
1 1 1 3   5  2  o 183.7515 10.56024  101.4265       11.60516  101.4265       11.60516  0.000000       0.000000  183.7515 10.56024 ?        ?        ?              ?        
1 1 1 3   5  3  o 184.8673 7.478171  102.6724       8.267282  102.5321       11.76629  102.8093       11.61852  184.7365 10.64978 184.9980 10.50116 -0.2615204     14.95634 
1 1 1 3   5  4  o 88.30932 6.375392  23.42682       3.363132  22.39112       4.794117  24.43038       4.719143  86.37636 9.280416 90.24228 8.743933 -3.865921      12.75078 
1 1 1 3   5  5  f 412.0850 13.67521  528.5103       32.29556  703.6578       45.87065  356.3523       45.47752  482.5202 15.89546 341.6497 22.25714 140.8705       27.35043 
1 1 1 3   5  6  o 576.8256 17.44297  1021.109       60.06623  1092.531       85.09269  950.1753       84.80101  597.4333 23.81532 556.2180 25.49234 41.21533       34.88594 
1 1 1 3   5  7  o 242.0911 8.527778  175.4752       12.29376  153.9381       16.83246  200.0981       17.99800  226.1967 12.44271 257.9854 11.66495 -31.78873      17.05556 
1 1 1 3   5  8  o 107.7059 6.607791  34.79209       4.244155  38.44077       6.088324  31.34294       5.919518  113.2104 8.992179 102.2013 9.684644 11.00916       13.21558 
1 1 1 3   5  9  o 352.7960 11.44690  374.1697       24.10911  353.4686       32.92752  398.0925       35.39714  342.3330 16.08288 363.2590 16.29317 -20.92596      22.89381 
1 1 1 3   5  10 o 463.4132 14.71871  651.0325       40.68370  659.5413       55.75496  641.3427       59.49816  466.8891 19.96749 459.9373 21.63010 6.951752       29.43743 
1 1 1 3   5  11 o 240.9006 8.681915  173.4251       12.41291  168.1192       16.45559  180.4303       18.90776  236.6937 11.62467 245.1075 12.89844 -8.413803      17.36383 
1 1 1 3   5  12 o 974.6478 86.15976  3732.766       281.5439  3688.610       822.6685  3738.623       299.6375  859.3722 166.0752 1089.923 45.96782 -230.5511      172.3195 
1 1 1 3   5  13 o 560.4283 35.60583  997.4622       78.02528  1000.425       219.2186  997.0323       83.49284  547.7794 66.91530 573.0771 24.36071 -25.29773      71.21166 
1 1 1 3   5  14 o 295.4759 14.40864  262.6474       25.46193  262.6474       25.46193  0.000000       0.000000  295.4759 14.40864 ?        ?        ?              ?        
1 1 1 3   5  15 o 426.2339 19.05942  550.2886       48.58520  550.2886       48.58520  0.000000       0.000000  426.2339 19.05942 ?        ?        ?              ?        
1 1 1 3   5  16 o 105.9218 8.298519  33.66672       4.521599  33.92167       9.142510  33.58416       5.202392  106.0243 14.41829 105.8194 8.220375 0.2049484      16.59704 
1 1 1 3   5  17 o 280.2079 10.02755  237.8443       16.76052  220.2065       23.85177  255.0486       23.55689  269.7938 14.78232 290.6222 13.55323 -20.82840      20.05510 
1 1 1 3   5  18 o 224.3039 12.99665  152.0882       17.43471  152.0882       17.43471  0.000000       0.000000  224.3039 12.99665 ?        ?        ?              ?        
1 1 1 3   5  19 o 31.63680 9.466761  -0.2076458     2.535314  2.627973       5.674300  -0.9149385     2.833922  39.95530 15.87901 23.31831 10.31190 16.63699       18.93352 
1 1 1 3   5  20 o 188.1731 6.656792  105.3541       7.426553  96.50953       9.750741  117.5728       11.46072  178.9434 9.111201 197.4029 9.707603 -18.45950      13.31358 
1 1 1 3   5  21 o 193.0835 6.754040  111.8812       7.714858  107.5853       10.10780  117.8765       11.94077  188.7982 8.951842 197.3688 10.11596 -8.570602      13.50808 
1 1 1 3   5  22 o 42.24054 8.900144  5.253494       2.621224  2.091476       3.726496  8.350101       3.687750  33.17202 12.96484 51.30905 12.19685 -18.13703      17.80029 
1 1 1 3   5  23 o 325.9784 9.609900  322.9733       17.93020  312.6035       22.18806  342.4903       30.43953  319.8326 11.59979 332.1241 15.32467 -12.29150      19.21980 
1 1 1 3   5  24 o 361.4260 12.36266  412.4011       26.70101  435.0278       38.54584  391.5280       37.02209  371.0708 17.36899 351.7812 17.59714 19.28964       24.72531 
1 1 1 3   5  25 o 77.58239 9.806787  18.36897       4.550260  0.000000       0.000000  18.36897       4.550260  ?        ?        77.58239 9.806787 ?              ?        
1 1 1 3   5  26 o 39.06348 9.703367  3.616467       2.710981  2.176178       3.295213  6.633072       4.768895  31.83267 12.26052 46.29430 15.04331 -14.46163      19.40673 
1 1 1 3   5  27 o 27.37324 12.18670  -1.265661      4.023694  -1.265661      4.023694  0.000000       0.000000  27.37324 12.18670 ?        ?        ?              ?        
1 1 1 3   5  28 o 129.9541 9.248512  53.25941       6.929590  52.42052       11.33813  53.75962       8.755066  128.2527 14.78184 131.6555 11.11922 -3.402756      18.49702 
1 1 1 3   5  29 o 115.9303 8.934933  43.00049       5.787049  40.66723       9.979289  44.18271       7.103433  112.3573 14.85088 119.5032 9.938993 -7.145927      17.86987 
1 1 1 3   5  30 o 185.2287 9.565629  111.9339       10.38092  102.5009       15.88779  118.9611       13.71285  176.7545 15.02958 193.7030 11.83710 -16.94852      19.13126 
1 1 1 3   5  31 o 114.6239 9.347404  42.01891       6.261447  48.14066       10.21661  38.33632       7.924035  120.3773 14.19109 108.8704 12.16999 11.50694       18.69481 
1 1 1 3   5  32 o 63.63125 8.414063  13.75129       3.073459  14.92344       4.074080  12.20314       4.682134  68.18741 9.990314 59.07508 13.54177 9.112324       16.82813 
1 1 1 3   5  33 o 51.71020 11.53890  7.463435       3.815979  18.94237       7.608338  3.605334       4.410886  67.88509 18.31667 35.53530 14.03868 32.34979       23.07780 
1 1 1 3   6  0  f 312.0003 10.22380  294.1371       18.98563  330.4622       27.06415  258.9406       26.64034  331.1439 13.66568 292.8567 15.21032 38.28720       20.44761 
1 1 1 3   6  1  o 331.6867 15.07936  332.0965       29.91281  0.000000       0.000000  332.0965       29.91281  ?        ?        331.6867 15.07936 ?              ?        
1 1 1 3   6  2  o 188.5923 7.083220  105.6307       7.939923  117.6517       12.07478  96.47349       10.53879  197.9273 10.20064 179.2574 9.830310 18.66986       14.16644 
1 1 1 3   6  3  o 85.72749 5.711158  20.91338       2.851983  27.88577       4.708275  16.87234       3.584406  96.43703 8.163412 75.01794 7.989244 21.41908       11.42232 
1 1 1 3   6  4  o 99.82140 6.474206  29.97059       3.855156  28.29137       5.544275  31.54250       5.364211  97.09304 9.547955 102.5497 8.746311 -5.456703      12.94841 
1 1 1 3   6  5  o 314.3301 10.27359  297.7410       19.27698  273.7149       26.93554  322.9673       27.60013  301.2611 14.94983 327.3991 14.09572 -26.13794      20.54719 
1 1 1 3   6  6  o 45.42104 8.050557  6.456522       2.182261  6.085762       3.188140  6.783376       2.993423  44.24176 11.82312 46.60032 10.92976 -2.358559      16.10111 
1 1 1 3   6  7  o 197.4524 7.878418  117.0010       9.299839  119.1594       13.38200  114.9850       12.93339  199.2061 11.23239 195.6987 11.05040 3.507339       15.75684 
1 1 1 3   6  8  o 165.3637 7.398699  81.94411       7.311841  84.46391       10.59015  79.64865       10.10772  167.7855 10.55361 162.9419 10.37228 4.843658       14.79740 
1 1 1 3   6  9  o 227.7641 8.094609  156.1991       10.98191  170.6983       15.43502  141.3344       15.62831  238.5474 10.81898 216.9808 12.04327 21.56664       16.18922 
1 1 1 3   6  10 o 80.28685 8.067320  20.29215       3.632886  24.65219       4.938275  15.14918       5.363363  90.70232 9.103545 69.87138 13.32111 20.83094       16.13464 
1 1 1 3   6  11 o 129.0010 10.32008  49.89470       7.962001  0.000000       0.000000  49.89470       7.962001  ?        ?        129.0010 10.32008 ?              ?        
1 1 1 3   6  12 o 129.6264 9.508536  50.36642       7.371456  50.36642       7.371456  0.000000       0.000000  129.6264 9.508536 ?        ?        ?              ?        
1 1 1 3   6  13 o 281.2814 13.87105  237.9732       23.33441  237.9732       23.33441  0.000000       0.000000  281.2814 13.87105 ?        ?        ?              ?        
1 1 1 3   6  14 o 299.6898 9.890271  269.8510       17.69549  260.0624       24.17159  281.1559       25.97615  293.8831 13.75258 305.4965 14.21747 -11.61337      19.78054 
1 1 1 3   6  15 o 369.1939 11.62885  414.5843       25.53251  439.4990       35.03270  386.3557       37.28974  381.3663 15.35978 357.0215 17.46420 24.34479       23.25771 
1 1 1 3   6  16 f 465.0807 13.73351  661.4697       38.01304  642.5356       56.11824  677.5231       51.67351  458.4039 20.46960 471.7576 18.31482 -13.35373      27.46703 
1 1 1 3   6  17 o 258.1758 13.26408  201.5635       20.48042  0.000000       0.000000  201.5635       20.48042  ?        ?        258.1758 13.26408 ?              ?        
1 1 1 3   6  18 o 154.8496 8.065052  75.09714       7.183164  59.06295       10.98455  87.07657       9.494606  139.6199 13.15493 170.0794 9.334237 -30.45958      16.13010 
1 1 1 3   6  19 o 47.45095 9.913327  5.323286       2.322392  10.08086       6.071158  4.507789       2.513564  56.81827 16.73592 38.08363 10.63039 18.73464       19.82665 
1 1 1 3   6  20 o 135.5389 7.445219  54.42435       5.745333  59.50607       9.944646  51.87846       7.038891  139.9569 11.88088 131.1209 8.976064 8.835983       14.89044 
1 1 1 3   6  21 o 67.30791 6.486797  12.98418       2.466454  15.89479       4.428820  11.67560       2.969582  72.39710 10.22870 62.21871 7.980462 10.17839       12.97359 
1 1 1 3   6  22 o 376.7943 10.80887  437.2218       23.24070  430.3068       28.77415  450.1986       39.41760  374.5026 12.84699 379.0860 17.38626 -4.583405      21.61775 
1 1 1 3   6  23 o 87.84574 12.43404  23.71985       6.532500  0.000000       0.000000  23.71985       6.532500  ?        ?        87.84574 12.43404 ?              ?        
1 1 1 3   6  24 o 318.7805 11.41073  312.0168       21.75461  312.0168       21.75461  0.000000       0.000000  318.7805 11.41073 ?        ?        ?              ?        
1 1 1 3   6  25 o 111.1021 13.68600  38.52003       9.093797  38.52003       9.093797  0.000000       0.000000  111.1021 13.68600 ?        ?        ?              ?        
1 1 1 3   6  26 o 233.1795 8.866350  168.7567       12.15817  171.9611       19.06030  166.5583       15.78703  234.2266 13.60652 232.1325 11.37151 2.094131       17.73270 
1 1 1 3   6  27 o 153.5325 7.185400  73.75352       6.290848  76.86723       7.904423  68.37376       10.38993  158.7533 8.325322 148.3117 11.71362 10.44164       14.37080 
1 1 1 3   6  28 o 60.52536 10.40065  12.46336       3.407517  10.27401       7.009376  13.14089       3.899285  55.81817 18.24275 65.23256 9.994804 -9.414391      20.80130 
1 1 1 3   6  29 o 190.6425 7.546247  111.7484       8.295540  106.9731       10.34601  120.3454       13.88192  186.0100 9.300160 195.2751 11.88657 -9.265091      15.09249 
1 1 1 3   6  30 o 106.6291 6.348269  35.31746       4.046072  34.50245       5.608675  36.20183       5.842505  105.3830 8.899042 107.8752 9.055888 -2.492203      12.69654 
1 1 1 3   6  31 o 41.22739 9.137816  6.005597       2.802801  8.261684       3.330159  0.5258009      5.190023  49.64650 11.44959 32.80828 14.24450 16.83821       18.27563 
1 1 1 3   6  32 o 72.62508 9.018485  18.07243       3.626027  17.92792       4.493599  18.34216       6.139101  74.24657 10.11979 71.00358 14.93058 3.242989       18.03697 
1 1 1 3   6  33 o 55.60480 12.21027  12.96795       4.378515  12.26365       8.095404  13.25918       5.205640  52.34075 19.42386 58.86887 14.80124 -6.528118      24.42054 
1 1 1 3   7  0  o 551.7842 16.59486  928.0129       54.76254  932.3322       77.68195  923.7457       77.21204  553.0528 23.48590 550.5155 23.45142 2.537292       33.18971 
1 1 1 3   7  1  o 162.3112 7.051630  78.97602       6.841918  81.84455       9.854202  76.30608       9.507001  165.1539 9.976687 159.4684 9.968331 5.685440       14.10326 
1 1 1 3   7  2  o 405.0464 12.67064  496.3305       30.66717  475.5049       43.54219  516.8298       43.19970  396.4993 18.36206 413.5935 17.46468 -17.09418      25.34128 
1 1 1 3   7  3  o 407.6566 12.71504  502.3687       30.99371  494.1630       44.00317  510.4478       43.66226  404.2999 18.19844 411.0133 17.76250 -6.713440      25.43009 
1 1 1 3   7  4  o 121.5690 6.108438  44.34315       4.397741  44.62347       5.836025  43.97483       6.689700  122.0346 7.996279 121.1034 9.236428 0.9312057      12.21688 
1 1 1 3   7  5  o 234.9027 8.553856  165.5896       12.01056  173.3214       17.23967  158.2975       16.74223  240.2348 11.99905 229.5707 12.19413 10.66415       17.10771 
1 1 1 3   7  6  o 196.3674 7.582708  115.0632       8.841522  97.05402       12.06739  135.9355       12.99127  179.8368 11.21988 212.8979 10.20314 -33.06108      15.16542 
1 1 1 3   7  7  f 439.2899 13.54698  582.5027       35.58761  593.8848       50.56035  571.3270       50.09978  443.5639 19.05933 435.0159 19.25681 8.547943       27.09396 
1 1 1 3   7  8  o 577.3395 24.40280  1011.534       84.25920  0.000000       0.000000  1011.534       84.25920  ?        ?        577.3395 24.40280 ?              ?        
1 1 1 3   7  9  o 249.8184 8.999492  187.3224       13.44325  190.0340       19.24469  184.7384       18.78682  251.5784 12.79061 248.0583 12.66348 3.520111       17.99898 
1 1 1 3   7  10 o 490.8396 21.27237  728.9307       62.44559  728.9307       62.44559  0.000000       0.000000  490.8396 21.27237 ?        ?        ?              ?        
1 1 1 3   7  11 o 618.0476 18.56145  1165.161       68.59410  1142.542       97.26985  1187.535       96.74570  611.9282 26.57856 624.1669 25.91699 -12.23871      37.12291 
1 1 1 3   7  12 o 103.1293 7.601353  30.94941       4.610278  39.99884       7.235491  24.76431       5.981791  115.4415 10.47996 90.81711 11.01329 24.62440       15.20271 
1 1 1 3   7  13 o 420.9032 13.23053  537.2813       33.26893  569.8998       47.35005  505.4783       46.75435  433.6617 18.25673 408.1447 19.15409 25.51706       26.46106 
1 1 1 3   7  14 o 181.9019 8.202095  99.28101       8.903554  108.9567       12.95651  90.62366       12.25575  190.2955 11.38448 173.5084 11.81063 16.78711       16.40419 
1 1 1 3   7  15 o 322.3027 10.92337  315.3170       20.97727  282.6566       29.51234  348.6682       29.82279  305.2022 16.16849 339.4031 14.69217 -34.20090      21.84674 
1 1 1 3   7  16 o 153.6017 8.140316  71.40661       7.449949  67.60294       10.82514  74.82916       10.26852  149.6331 12.09649 157.5703 10.89651 -7.937119      16.28063 
1 1 1 3   7  17 o 183.1494 8.379718  101.2792       9.164868  103.7240       13.39447  99.12701       12.56721  185.1835 12.09420 181.1153 11.60212 4.068161       16.75944 
1 1 1 3   7  18 o 258.2345 13.29460  202.7317       20.53222  0.000000       0.000000  202.7317       20.53222  ?        ?        258.2345 13.29460 ?              ?        
1 1 1 3   7  19 o 114.4248 8.304134  40.64200       5.494324  35.82126       8.658603  43.89154       7.108888  108.3592 13.36090 120.4903 9.865144 -12.13103      16.60827 
1 1 1 3   7  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 3   7  21 o 355.4211 14.64751  402.7346       28.49639  403.1469       51.68303  402.5545       34.15760  350.9424 24.62441 359.8997 15.86937 -8.957336      29.29502 
1 1 1 3   7  22 o 213.4071 13.87680  149.1150       12.39475  150.8618       13.47751  139.5355       31.56195  222.5908 10.12409 204.2234 25.84116 18.36732       27.75361 
1 1 1 3   7  23 o 82.18974 8.126464  21.52510       3.727748  28.17520       5.263955  14.83504       5.279746  96.25890 9.143762 68.12058 13.43686 28.13832       16.25293 
1 1 1 3   7  24 o 87.51559 7.704986  22.88517       3.940353  20.73003       4.977984  26.50109       6.448003  82.30804 10.11265 92.72315 11.62762 -10.41512      15.40997 
1 1 1 3   7  25 o 117.6286 7.785067  43.06034       4.900090  41.68137       9.190210  43.60807       5.792081  115.4892 13.30570 119.7680 8.086253 -4.278801      15.57013 
1 1 1 3   7  26 o 49.45975 10.27428  4.462681       2.471078  14.91861       6.916162  2.932589       2.645713  66.67419 17.22288 32.24533 11.20784 34.42886       20.54856 
1 1 1 3   7  27 o 161.7809 8.759624  81.47181       8.408530  86.55666       12.85921  77.67368       11.11375  165.8022 12.96814 157.7595 11.77928 8.042740       17.51925 
1 1 1 3   7  28 o 119.1023 9.453785  47.26199       6.068257  39.75308       10.71731  50.80526       7.362062  110.0274 16.28691 128.1772 9.603783 -18.14983      18.90757 
1 1 1 3   7  29 o 227.9174 7.411494  163.8347       9.908634  167.2479       12.92005  158.9603       15.44018  231.9560 9.313486 223.8787 11.53169 8.077255       14.82299 
1 1 1 3   7  30 o 75.89371 10.30150  17.37118       3.993605  24.74752       8.351855  15.18467       4.547140  82.93430 17.39386 68.85313 11.04252 14.08116       20.60300 
1 1 1 3   7  31 o 84.70128 11.35775  25.57236       5.422666  27.49857       9.021355  24.48269       6.785289  84.59793 18.35794 84.80463 13.37835 -0.2067032     22.71550 
1 1 1 3   7  32 o 69.35252 9.785153  16.99870       3.839609  15.13079       4.883826  20.02180       6.213096  65.09887 12.99924 73.60616 14.62931 -8.507294      19.57031 
1 1 1 3   8  0  o 381.5088 11.98874  438.6469       27.34605  431.4881       38.93463  445.6166       38.41688  378.3934 17.20467 384.6241 16.70088 -6.230743      23.97749 
1 1 1 3   8  1  o 401.4194 12.51485  485.9152       30.03753  477.8748       42.70265  493.7896       42.25977  398.0877 17.93617 404.7511 17.45793 -6.663361      25.02969 
1 1 1 3   8  2  o 491.9399 14.97327  732.4614       44.02614  707.1510       62.49164  757.4037       62.03560  483.3788 21.61663 500.5010 20.72477 -17.12228      29.94653 
1 1 1 3   8  3  o 516.3958 15.59698  807.3434       48.16453  798.9796       68.33821  815.5986       67.89384  513.6843 22.24442 519.1072 21.86890 -5.422852      31.19396 
1 1 1 3   8  4  o 531.5978 16.37202  860.1014       51.78141  769.8480       73.86535  947.3147       72.61071  503.6276 24.52364 559.5679 21.69709 -55.94031      32.74405 
1 1 1 3   8  5  o 87.10974 10.27138  22.75022       5.351082  0.000000       0.000000  22.75022       5.351082  ?        ?        87.10974 10.27138 ?              ?        
1 1 1 3   8  6  o 70.28574 11.33038  14.81971       4.762750  0.000000       0.000000  14.81971       4.762750  ?        ?        70.28574 11.33038 ?              ?        
1 1 1 3   8  7  o 219.2630 12.05952  144.2988       15.81400  144.2988       15.81400  0.000000       0.000000  219.2630 12.05952 ?        ?        ?              ?        
1 1 1 3   8  8  o 48.09258 14.74467  6.957780       4.643355  6.957780       4.643355  0.000000       0.000000  48.09258 14.74467 ?        ?        ?              ?        
1 1 1 3   8  9  o 136.4175 7.017506  54.78251       5.641860  61.74553       8.944594  50.18187       7.270616  143.4626 10.42499 129.3724 9.396872 14.09024       14.03501 
1 1 1 3   8  10 o 570.4769 17.66742  991.6952       60.04076  875.9423       82.91869  1119.278       87.05300  535.1108 25.90970 605.8430 24.02577 -70.73212      35.33483 
1 1 1 3   8  11 o 211.5333 8.515412  134.6889       10.75771  132.1419       15.54474  137.0299       14.90294  209.5758 12.40212 213.4907 11.67204 -3.914932      17.03082 
1 1 1 3   8  12 o 448.8188 13.71322  610.7001       36.74105  565.3961       50.38657  662.1394       53.69001  431.0451 19.54545 466.5924 19.24019 -35.54730      27.42644 
1 1 1 3   8  13 o 222.8539 8.352074  150.0781       11.07346  154.7855       15.05722  144.5331       16.34205  226.7677 11.10241 218.9401 12.48058 7.827560       16.70415 
1 1 1 3   8  14 o 229.8466 9.282030  159.8036       12.71721  161.6219       17.35360  157.6945       18.69040  231.3654 12.54137 228.3279 13.68716 3.037506       18.56406 
1 1 1 3   8  15 o 159.2703 7.307377  75.73761       6.920718  70.20064       9.205145  82.93666       10.49619  152.6649 10.08197 165.8758 10.58041 -13.21094      14.61475 
1 1 1 3   8  16 o 41.75545 10.11130  4.080301       3.315199  8.013186       4.762544  0.3831394      4.617613  50.78894 14.78400 32.72195 13.79807 18.06699       20.22259 
1 1 1 3   8  17 o 109.5630 8.882246  37.27092       5.686104  30.76689       8.467718  42.61216       7.673541  100.4427 14.09619 118.6833 10.81085 -18.24065      17.76449 
1 1 1 3   8  18 o 256.8709 13.34134  201.4622       20.49560  0.000000       0.000000  201.4622       20.49560  ?        ?        256.8709 13.34134 ?              ?        
1 1 1 3   8  19 o 419.8817 41.86567  757.8063       60.04969  696.6931       165.4699  767.0757       64.44300  349.4091 80.79639 490.3543 21.97452 -140.9452      83.73133 
1 1 1 3   8  20 o 172.1697 12.19577  90.73214       12.55776  90.73214       12.55776  0.000000       0.000000  172.1697 12.19577 ?        ?        ?              ?        
1 1 1 3   8  21 o 194.5172 10.08829  115.2120       11.73605  115.2120       11.73605  0.000000       0.000000  194.5172 10.08829 ?        ?        ?              ?        
1 1 1 3   8  22 o 212.0216 9.052427  138.9818       11.44351  137.5586       16.79633  140.2148       15.63333  210.7224 13.32777 213.3208 12.25383 -2.598389      18.10485 
1 1 1 3   8  23 o 193.0688 8.814157  115.2848       10.13700  116.7238       15.05372  114.0910       13.71183  193.8913 12.98193 192.2464 11.92589 1.644821       17.62831 
1 1 1 3   8  24 o 140.7051 8.302304  61.54602       6.950924  56.29099       10.01551  66.42917       9.654605  134.5920 12.44249 146.8181 10.99534 -12.22612      16.60461 
1 1 1 3   8  25 o 162.0436 7.014888  81.18493       6.657480  83.43741       8.662362  77.93451       10.40578  165.2822 8.763226 158.8051 10.95630 6.477097       14.02978 
1 1 1 3   8  26 o 243.5341 9.152428  185.4287       13.13850  193.2254       20.53667  180.0266       17.09460  246.9143 13.90713 240.1540 11.90208 6.760315       18.30486 
1 1 1 3   8  27 o 87.74835 8.198480  23.90491       4.168327  23.20959       5.251161  25.08938       6.853662  86.51279 10.14913 88.98391 12.87849 -2.471115      16.39696 
1 1 1 3   8  28 o 102.5681 8.948008  34.24202       4.904902  32.15853       9.077764  35.10109       5.829043  98.72685 15.37437 106.4094 9.159484 -7.682549      17.89602 
1 1 1 3   8  29 o 75.86966 10.06172  19.76965       4.360745  21.67981       5.738729  17.15960       6.708185  82.11064 11.68611 69.62868 16.38253 12.48196       20.12343 
1 1 1 3   8  30 f 130.1402 9.441653  53.90582       7.348621  0.000000       0.000000  53.90582       7.348621  ?        ?        130.1402 9.441653 ?              ?        
1 1 1 3   8  31 o 47.70467 11.54439  8.875537       4.430963  2.500442       7.513454  12.27505       5.486613  38.70612 16.96502 56.70323 15.66142 -17.99711      23.08879 
1 1 1 3   8  32 o 95.42394 8.976604  31.13320       4.632566  29.42209       5.463631  35.50971       8.737894  94.10423 9.707913 96.74365 15.10212 -2.639420      17.95321 
1 1 1 3   9  0  o 508.4235 12.85235  771.1710       37.05110  753.7223       45.41438  805.9019       64.07227  500.5675 15.16996 516.2795 20.75099 -15.71204      25.70470 
1 1 1 3   9  1  o 280.6489 8.527366  245.6379       13.23387  263.3439       16.26033  210.8982       22.77618  296.4361 9.171743 264.8618 14.37856 31.57437       17.05473 
1 1 1 3   9  2  o 132.5163 9.435938  52.63398       7.478264  0.000000       0.000000  52.63398       7.478264  ?        ?        132.5163 9.435938 ?              ?        
1 1 1 3   9  3  o 543.3966 23.02935  895.4948       74.84193  0.000000       0.000000  895.4948       74.84193  ?        ?        543.3966 23.02935 ?              ?        
1 1 1 3   9  4  o 279.5817 13.63045  234.9403       22.79109  234.9403       22.79109  0.000000       0.000000  279.5817 13.63045 ?        ?        ?              ?        
1 1 1 3   9  5  o 126.6428 10.25796  48.10674       7.769407  48.10674       7.769407  0.000000       0.000000  126.6428 10.25796 ?        ?        ?              ?        
1 1 1 3   9  6  o 592.2803 17.75986  1069.688       62.90466  1087.037       89.21461  1052.534       88.70880  597.1174 24.98216 587.4432 25.24960 9.674194       35.51973 
1 1 1 3   9  7  o 278.9363 9.791898  235.1606       16.26481  214.6418       23.31962  254.5980       22.69684  266.9358 14.60725 290.9368 13.04429 -24.00101      19.58380 
1 1 1 3   9  8  o 404.4525 12.78591  495.4992       30.91314  483.0774       43.98566  507.6230       43.45473  399.3481 18.41676 409.5570 17.74093 -10.20886      25.57182 
1 1 1 3   9  9  o 522.2130 16.05890  834.2327       50.10384  795.5835       71.08810  872.3846       70.62921  509.8801 23.31216 534.5458 22.09292 -24.66571      32.11781 
1 1 1 3   9  10 o 86.93399 9.374361  23.34725       4.703728  20.84465       6.932145  25.48265       6.403424  81.85554 14.70062 92.01244 11.63642 -10.15691      18.74872 
1 1 1 3   9  11 o 263.0768 8.608990  208.9702       13.50096  213.2094       18.47668  204.1138       19.77596  266.0396 11.61265 260.1140 12.71240 5.925659       17.21798 
1 1 1 3   9  12 o 131.8894 6.841361  52.10597       5.287120  51.28815       6.801036  53.35517       8.405496  130.6588 8.703422 133.1200 10.55781 -2.461136      13.68272 
1 1 1 3   9  13 o 449.0663 13.69664  617.3279       36.73559  587.1963       50.39914  651.4818       53.65780  437.4689 19.26325 460.6638 19.47612 -23.19492      27.39329 
1 1 1 3   9  14 o 221.0250 8.855318  148.7300       11.63489  158.0349       15.94967  138.1469       17.00989  228.6369 11.66431 213.4131 13.32706 15.22383       17.71064 
1 1 1 3   9  15 o 121.6051 7.228318  44.56563       5.162673  44.18791       6.685506  45.12360       8.125630  121.0770 9.232650 122.1332 11.12441 -1.056229      14.45664 
1 1 1 3   9  16 o 133.0331 11.09760  53.63692       8.829474  0.000000       0.000000  53.63692       8.829474  ?        ?        133.0331 11.09760 ?              ?        
1 1 1 3   9  17 o 49.54839 16.19850  7.360151       5.526323  7.360151       5.526323  0.000000       0.000000  49.54839 16.19850 ?        ?        ?              ?        
1 1 1 3   9  18 o 53.10236 15.61754  8.902447       5.290427  8.902447       5.290427  0.000000       0.000000  53.10236 15.61754 ?        ?        ?              ?        
1 1 1 3   9  19 o 262.0154 9.790648  211.0964       15.29983  234.2209       22.28387  190.4740       21.04380  275.7371 13.51292 248.2937 14.17138 27.44337       19.58130 
1 1 1 3   9  20 o 309.3548 15.28466  298.5752       28.27866  0.000000       0.000000  298.5752       28.27866  ?        ?        309.3548 15.28466 ?              ?        
1 1 1 3   9  21 o 206.1907 9.037750  132.0047       11.08762  123.7503       16.16857  139.3322       15.23368  199.6662 13.54007 212.7153 11.97457 -13.04909      18.07550 
1 1 1 3   9  22 o 222.9456 8.362674  152.3501       11.06689  144.9842       14.64246  162.1639       16.90135  217.0201 11.28152 228.8710 12.34765 -11.85088      16.72535 
1 1 1 3   9  23 o 157.2216 8.600381  77.43056       7.990036  70.56126       11.89703  83.07467       10.78401  150.2804 13.23702 164.1628 10.98397 -13.88239      17.20076 
1 1 1 3   9  24 o 112.4466 8.035533  38.21270       5.324604  48.71504       8.233279  30.66224       6.980983  125.5366 10.96620 99.35661 11.74826 26.17999       16.07107 
1 1 1 3   9  25 o 150.3508 8.578901  70.88158       7.587401  69.49956       11.75990  71.86714       9.930894  148.4615 13.24474 152.2400 10.90720 -3.778564      17.15780 
1 1 1 3   9  26 o 182.9995 7.616580  105.3224       8.243631  117.7495       11.37765  91.58891       11.96070  195.1374 9.749125 170.8615 11.70486 24.27589       15.23316 
1 1 1 3   9  27 o 153.8204 11.89368  75.08432       10.94149  0.000000       0.000000  75.08432       10.94149  ?        ?        153.8204 11.89368 ?              ?        
1 1 1 3   9  28 o 51.41131 16.49332  9.177460       5.745611  0.000000       0.000000  9.177460       5.745611  ?        ?        51.41131 16.49332 ?              ?        
1 1 1 3   9  29 o 36.33236 12.76423  4.142777       3.435917  4.142777       3.435917  0.000000       0.000000  36.33236 12.76423 ?        ?        ?              ?        
1 1 1 3   9  30 o 95.86783 7.884798  30.88870       4.343089  31.92997       5.521533  29.19915       7.033373  99.50884 9.277943 92.22681 12.75147 7.282036       15.76960 
1 1 1 3   9  31 o 69.11510 12.40598  20.38788       5.121802  18.07644       8.385939  21.76311       6.468431  62.42884 19.91506 75.80135 14.79946 -13.37250      24.81197 
1 1 1 3   10 0  o 176.1373 7.481854  94.25023       7.686943  69.57640       10.74335  120.1324       11.00327  152.1492 11.80657 200.1254 9.193335 -47.97627      14.96371 
1 1 1 3   10 1  o 376.4691 11.61648  425.9215       26.15474  425.9215       26.15474  0.000000       0.000000  376.4691 11.61648 ?        ?        ?              ?        
1 1 1 3   10 2  o 516.0873 22.28092  811.3758       68.77058  811.3758       68.77058  0.000000       0.000000  516.0873 22.28092 ?        ?        ?              ?        
1 1 1 3   10 3  o 453.6581 14.00051  624.8843       37.98165  621.5620       54.01476  628.1335       53.41853  452.4085 19.96344 454.9077 19.63461 -2.499176      28.00102 
1 1 1 3   10 4  o 399.2832 12.52174  482.7692       29.87476  510.7454       42.61807  455.7408       41.88993  410.7561 17.34856 387.8103 18.06109 22.94586       25.04348 
1 1 1 3   10 5  o 364.8306 11.72406  402.8200       25.57578  400.7920       36.48188  404.7800       35.86522  363.8795 16.76383 365.7817 16.39476 -1.902222      23.44812 
1 1 1 3   10 6  o 123.4359 7.677509  47.28353       5.458744  33.73578       7.892490  59.70737       7.558027  105.8316 12.46959 141.0402 8.960234 -35.20856      15.35502 
1 1 1 3   10 7  o 264.5875 9.353453  211.0161       14.79448  219.2795       21.25386  203.2486       20.60628  269.6168 13.18088 259.5582 13.27451 10.05859       18.70691 
1 1 1 3   10 8  o 229.7453 8.770647  159.2979       12.03093  156.8599       17.44901  161.5072       16.61055  228.0063 12.79610 231.4843 11.99820 -3.477966      17.54129 
1 1 1 3   10 9  o 72.47943 8.913371  13.63389       3.514724  24.49295       6.666533  9.453534       4.136286  90.08858 12.37326 54.87028 12.83337 35.21830       17.82674 
1 1 1 3   10 10 o 306.9028 10.59027  286.8416       19.36499  263.2748       27.71437  309.3243       27.06948  294.3050 15.74567 319.5005 14.16648 -25.19559      21.18054 
1 1 1 3   10 11 o 304.6336 10.48993  282.7491       19.00837  248.0654       26.75693  318.0883       27.00863  285.4395 15.67386 323.8277 13.94577 -38.38818      20.97985 
1 1 1 3   10 12 o 346.4644 11.54924  367.1875       23.91228  358.2826       34.21186  375.6930       33.43564  342.1748 16.71792 350.7541 15.93898 -8.579224      23.09849 
1 1 1 3   10 13 o 268.6624 13.46725  219.5607       21.63873  0.000000       0.000000  219.5607       21.63873  ?        ?        268.6624 13.46725 ?              ?        
1 1 1 3   10 14 o 120.0055 10.32749  43.56398       7.412115  0.000000       0.000000  43.56398       7.412115  ?        ?        120.0055 10.32749 ?              ?        
1 1 1 3   10 15 o 86.61245 14.32390  23.00588       7.419726  23.00588       7.419726  0.000000       0.000000  86.61245 14.32390 ?        ?        ?              ?        
1 1 1 3   10 16 o 152.1065 7.125125  70.39178       6.456987  73.32684       8.877087  67.09428       9.409248  155.5954 9.539543 148.6176 10.58616 6.977768       14.25025 
1 1 1 3   10 17 o 76.99260 8.422401  19.61871       3.517239  23.44246       4.548404  13.93114       5.547246  88.02144 8.640210 65.96375 14.46009 22.05769       16.84480 
1 1 1 3   10 18 o 127.5154 7.064413  49.22707       5.370531  46.41899       7.251795  52.63786       7.992233  123.5472 9.814461 131.4836 10.16366 -7.936424      14.12883 
1 1 1 3   10 19 o 140.2572 7.425795  60.57694       6.175406  67.10621       8.548582  53.45103       8.930628  148.4619 9.627928 132.0525 11.30808 16.40933       14.85159 
1 1 1 3   10 20 o 264.6619 9.515110  218.7474       14.97810  237.3912       20.82280  198.7583       21.56094  277.0450 12.56731 252.2788 14.29027 24.76619       19.03022 
1 1 1 3   10 21 o 33.02148 13.15818  1.913890       3.905855  0.000000       0.000000  1.913890       3.905855  ?        ?        33.02148 13.15818 ?              ?        
1 1 1 3   10 22 o 75.76543 9.829003  19.00188       3.952941  16.63579       7.106906  20.06178       4.756615  70.64433 17.02216 80.88654 9.832759 -10.24222      19.65801 
1 1 1 3   10 23 o 45.32017 9.765598  3.206547       3.044751  13.50641       5.918683  -0.5001234     3.550597  63.82106 15.63077 26.81927 11.71097 37.00179       19.53120 
1 1 1 3   10 24 o 87.28751 10.00781  25.06981       4.835909  22.56181       7.917683  26.56208       6.107446  82.10349 16.69333 92.47152 11.04346 -10.36803      20.01563 
1 1 1 3   10 25 o 152.1190 11.18720  80.38203       9.041635  62.33369       15.79684  89.17566       11.02644  135.2056 19.53571 169.0324 10.90735 -33.82683      22.37441 
1 1 1 3   10 26 o 74.38667 17.76506  19.46073       7.794509  19.46073       7.794509  0.000000       0.000000  74.38667 17.76506 ?        ?        ?              ?        
1 1 1 3   10 27 o 66.06739 14.65183  15.02802       5.637601  15.02802       5.637601  0.000000       0.000000  66.06739 14.65183 ?        ?        ?              ?        
1 1 1 3   10 28 o 105.9185 10.96820  41.10302       6.305845  30.50080       9.748536  48.73069       8.268692  89.57215 18.79715 122.2649 11.30807 -32.69276      21.93640 
1 1 1 3   10 29 o 57.84978 10.30496  12.16787       3.474998  11.69772       4.368737  12.97772       5.733815  57.40107 13.02461 58.29848 15.97274 -0.8974113     20.60993 
1 1 1 3   10 30 o 37.60634 9.729236  3.322292       2.864573  0.6328755      3.458517  9.198574       5.112251  26.99681 11.67460 48.21587 15.56714 -21.21906      19.45847 
1 1 1 3   11 0  o 205.3602 6.927549  128.4644       8.028799  132.1112       9.919615  121.5376       13.67124  209.8302 7.904613 200.8902 11.37896 8.939957       13.85510 
1 1 1 3   11 1  o 345.4349 15.69633  361.6772       32.42730  0.000000       0.000000  361.6772       32.42730  ?        ?        345.4349 15.69633 ?              ?        
1 1 1 3   11 2  o 131.8871 5.890067  51.92209       4.440550  51.22824       5.503720  53.21614       7.516317  130.7050 7.040732 133.0691 9.444556 -2.364120      11.78013 
1 1 1 3   11 3  o 487.5563 14.75775  719.7633       43.03196  719.7633       43.03196  0.000000       0.000000  487.5563 14.75775 ?        ?        ?              ?        
1 1 1 3   11 4  o 357.0314 9.719452  378.7817       19.72428  364.6571       24.16602  406.9692       34.13857  347.8052 11.61777 366.2576 15.58520 -18.45245      19.43890 
1 1 1 3   11 5  o 200.7450 6.531452  115.8018       7.389243  106.2465       8.896637  137.0541       13.26804  188.1262 7.907337 213.3637 10.39776 -25.23749      13.06290 
1 1 1 3   11 6  o 118.1426 6.899962  42.28987       4.839231  47.07286       6.744844  37.21580       6.947047  125.1288 9.012978 111.1564 10.45008 13.97245       13.79992 
1 1 1 3   11 7  o 273.3535 9.735876  227.2187       15.76231  189.0435       22.04419  267.1548       22.54686  249.5044 14.77303 297.2026 12.68490 -47.69814      19.47175 
1 1 1 3   11 8  o 135.4943 7.388983  55.70275       5.923597  46.25948       8.352542  65.25849       8.402142  123.7748 11.28341 147.2139 9.543218 -23.43914      14.77797 
1 1 1 3   11 9  f 100.3160 8.003934  29.27596       4.711086  37.61442       7.559972  23.98212       6.023691  111.5550 11.33144 89.07697 11.30709 22.47798       16.00787 
1 1 1 3   11 10 o 71.78214 10.14555  15.55530       4.355501  0.000000       0.000000  15.55530       4.355501  ?        ?        71.78214 10.14555 ?              ?        
1 1 1 3   11 11 o 256.8973 13.03945  200.8146       20.03388  0.000000       0.000000  200.8146       20.03388  ?        ?        256.8973 13.03945 ?              ?        
1 1 1 3   11 12 f 255.5617 13.75449  199.5737       21.02261  199.5737       21.02261  0.000000       0.000000  255.5617 13.75449 ?        ?        ?              ?        
1 1 1 3   11 13 o 158.8936 10.77383  76.63030       10.23818  76.63030       10.23818  0.000000       0.000000  158.8936 10.77383 ?        ?        ?              ?        
1 1 1 3   11 14 o 101.9834 6.546129  31.52797       3.983609  32.23745       5.491103  30.73971       5.787961  103.2442 8.892987 100.7225 9.608435 2.521637       13.09226 
1 1 1 3   11 15 o 150.8218 7.077010  68.88477       6.367382  66.20219       8.643153  72.06859       9.416094  147.6727 9.786463 153.9709 10.22553 -6.298248      14.15402 
1 1 1 3   11 16 o 133.9778 7.179793  54.96012       5.670218  56.72014       7.488856  52.59560       8.680193  136.7270 9.158301 131.2286 11.05998 5.498352       14.35959 
1 1 1 3   11 17 o 67.07037 10.41368  15.87698       4.110995  8.273012       6.751319  20.35777       5.182578  52.50854 17.91901 81.63219 10.61544 -29.12364      20.82735 
1 1 1 3   11 18 o 118.6933 7.157012  42.81089       5.063680  40.34821       6.829948  45.81676       7.545674  114.9692 9.933206 122.4174 10.30644 -7.448143      14.31402 
1 1 1 3   11 19 o 135.8167 7.291775  56.96391       5.871264  61.66177       8.033313  51.57698       8.602303  142.1372 9.450191 129.4962 11.10738 12.64105       14.58355 
1 1 1 3   11 20 o 61.58987 10.85199  12.31321       3.823820  12.74310       6.623764  12.09834       4.682952  61.97761 17.24130 61.20212 13.18332 0.7754898      21.70397 
1 1 1 3   11 21 o 126.9850 8.549570  50.30775       6.333393  49.38617       10.06578  50.91171       8.148535  125.4535 13.41586 128.5165 10.60167 -3.062965      17.09914 
1 1 1 3   11 22 o 83.46756 14.17586  25.24862       5.715836  20.08756       14.20843  26.24512       6.243305  75.00069 25.97850 91.93443 11.35508 -16.93375      28.35172 
1 1 1 3   11 23 o 152.2507 10.99638  72.11404       10.01279  0.000000       0.000000  72.11404       10.01279  ?        ?        152.2507 10.99638 ?              ?        
1 1 1 3   11 24 o 147.9032 11.04797  68.51012       9.772516  68.51012       9.772516  0.000000       0.000000  147.9032 11.04797 ?        ?        ?              ?        
1 1 1 3   11 25 o 162.1923 8.999196  84.60761       8.682110  84.54022       12.93960  84.66281       11.70912  161.5197 13.39520 162.8650 12.02127 -1.345291      17.99839 
1 1 1 3   11 26 o 71.36674 10.63295  17.56318       4.381246  16.28893       5.906877  19.12152       6.532248  68.55994 14.83663 74.17355 15.23525 -5.613602      21.26590 
1 1 1 3   11 27 o 59.21880 11.62912  11.19172       4.062719  19.41199       7.515099  7.797234       4.829240  71.57116 17.66436 46.86643 15.12997 24.70473       23.25823 
1 1 1 3   11 28 o 49.70906 12.00833  9.737732       4.331602  8.083670       6.956453  10.78516       5.535724  46.54057 17.84163 52.87755 16.07720 -6.336975      24.01666 
1 1 1 3   11 29 o 99.42685 8.285480  33.19218       4.843345  26.56071       6.296841  42.79932       7.579054  87.21251 12.07251 111.6412 11.35126 -24.42868      16.57096 
1 1 1 3   12 0  o 184.9237 7.751700  103.0814       8.558358  105.6518       12.53490  100.8369       11.71350  187.0410 11.20567 182.8064 10.71394 4.234619       15.50340 
1 1 1 3   12 1  o 216.3570 6.965262  138.0224       8.626347  131.0920       10.62737  151.4082       14.76961  208.7769 8.511327 223.9371 11.02800 -15.16022      13.93052 
1 1 1 3   12 2  o 339.4804 11.03441  351.4206       22.40088  345.0983       31.63427  357.7792       31.72518  336.3671 15.72527 342.5938 15.48383 -6.226624      22.06882 
1 1 1 3   12 3  o 150.2557 6.249822  67.94539       5.333405  67.93568       6.583655  67.96393       9.096795  150.3924 7.319728 150.1190 10.13226 0.2733154      12.49964 
1 1 1 3   12 4  o 200.0349 8.067849  120.3253       9.651833  120.3253       9.651833  0.000000       0.000000  200.0349 8.067849 ?        ?        ?              ?        
1 1 1 3   12 5  o 292.3734 8.530143  257.0632       14.15685  252.9585       17.40372  265.0912       24.33904  289.5296 10.05085 295.2173 13.78527 -5.687622      17.06029 
1 1 1 3   12 6  o 36.05631 8.922452  3.508258       2.298827  3.634171       2.832592  3.265320       3.934561  35.35482 11.59897 36.75781 13.56114 -1.402988      17.84490 
1 1 1 3   12 7  o 165.8848 6.537866  83.30196       6.110066  83.90112       7.494466  82.11431       10.55149  167.0234 7.502690 164.7462 10.70908 2.277206       13.07573 
1 1 1 3   12 8  o 108.1824 10.20113  35.39888       6.600106  0.000000       0.000000  35.39888       6.600106  ?        ?        108.1824 10.20113 ?              ?        
1 1 1 3   12 9  o 114.5852 12.22210  39.96391       8.375686  39.96391       8.375686  0.000000       0.000000  114.5852 12.22210 ?        ?        ?              ?        
1 1 1 3   12 10 o 56.50497 17.12866  10.01545       6.290363  10.01545       6.290363  0.000000       0.000000  56.50497 17.12866 ?        ?        ?              ?        
1 1 1 3   12 11 o 72.94132 9.843802  16.35917       4.040209  19.11067       6.629908  14.73378       5.095679  77.55190 14.83505 68.33074 12.94307 9.221161       19.68760 
1 1 1 3   12 12 o 54.08527 10.60647  9.798824       3.718000  5.039375       6.126636  12.57345       4.677847  45.20087 16.87323 62.96967 12.85623 -17.76880      21.21293 
1 1 1 3   12 13 o 275.3511 9.955201  234.5426       16.35209  215.9112       23.13222  253.1519       23.11848  264.0413 14.64870 286.6610 13.48480 -22.61972      19.91040 
1 1 1 3   12 14 o 32.45948 8.963914  1.201407       2.725645  4.218248       3.873851  -1.756336      3.835720  38.85224 13.55868 26.06672 11.72899 12.78552       17.92783 
1 1 1 3   12 15 o 46.54406 8.984700  6.524909       2.431622  5.819799       2.930192  8.084502       4.357859  42.81684 11.28392 50.27127 13.98472 -7.454430      17.96940 
1 1 1 3   12 16 o 39.30476 10.74775  3.423488       3.392461  2.834002       6.214847  3.673686       4.048892  40.94107 16.49904 37.66844 13.77817 3.272629       21.49550 
1 1 1 3   12 17 o 115.6307 7.001342  40.29218       4.792961  36.92729       6.261555  45.05360       7.448439  109.9821 9.519490 121.2792 10.26910 -11.29710      14.00268 
1 1 1 3   12 18 o 165.1545 7.769472  83.99725       7.670258  83.19470       10.65934  84.85904       11.04574  164.4007 10.84128 165.9083 11.13218 -1.507614      15.53894 
1 1 1 3   12 19 o 155.5503 7.604243  74.76599       7.053637  77.28754       9.725767  71.96791       10.24519  158.5350 10.25776 152.5656 11.22838 5.969482       15.20849 
1 1 1 3   12 20 o 134.1457 9.729987  53.99771       7.277592  64.65817       13.33489  49.47559       8.685055  142.0614 15.69520 126.2299 11.50440 15.83153       19.45997 
1 1 1 3   12 21 o 76.55145 16.84966  19.71456       7.505134  19.71456       7.505134  0.000000       0.000000  76.55145 16.84966 ?        ?        ?              ?        
1 1 1 3   12 22 o 120.0606 11.20621  45.05835       8.046474  45.05835       8.046474  0.000000       0.000000  120.0606 11.20621 ?        ?        ?              ?        
1 1 1 3   12 23 o 94.03529 14.05052  26.63573       6.467213  42.19226       14.55797  22.81085       7.218608  105.6380 23.63379 82.43258 15.20236 23.20544       28.10103 
1 1 1 3   12 24 o 70.94340 12.08518  17.45720       4.988845  20.16538       7.931975  15.68473       6.416994  74.96776 17.93242 66.91904 16.20601 8.048721       24.17036 
1 1 1 3   12 25 o 62.59023 10.92796  14.61258       5.027714  2.234916       7.725153  23.70794       6.622133  40.59579 17.50192 84.58466 13.09061 -43.98888      21.85592 
1 1 1 3   12 26 o 84.31511 11.55289  28.53504       5.550077  15.44669       8.513273  38.20966       7.319325  61.02896 20.11249 107.6012 11.37385 -46.57228      23.10577 
1 1 1 3   12 27 o 37.76344 10.55855  3.602639       3.848908  -0.8541722     5.657153  7.443615       5.251780  30.91430 14.04399 44.61258 15.77019 -13.69828      21.11711 
1 1 1 3   13 0  o 98.78233 5.785413  27.58130       3.300347  22.60098       4.072312  37.11264       5.633646  86.62561 7.860469 110.9391 8.490998 -24.31345      11.57083 
1 1 1 3   13 1  o 46.38848 8.506901  6.960536       2.354932  7.720975       2.960624  5.650689       3.885632  49.60873 10.31514 43.16823 13.53024 6.440502       17.01380 
1 1 1 3   13 2  o 129.1985 5.995713  48.77060       4.463360  44.87978       5.518671  56.12869       7.589213  122.0942 7.557758 136.3027 9.309919 -14.20847      11.99143 
1 1 1 3   13 3  o 167.1367 7.577788  85.32484       7.425481  65.21193       10.34892  106.6668       10.66044  146.4339 11.81700 187.8395 9.489471 -41.40558      15.15558 
1 1 1 3   13 4  o 142.1924 6.229972  60.41512       5.085034  58.84478       6.318611  63.30164       8.566641  139.7788 7.558474 144.6060 9.905539 -4.827194      12.45994 
1 1 1 3   13 5  o 255.0224 12.87485  198.6960       19.63662  198.6960       19.63662  0.000000       0.000000  255.0224 12.87485 ?        ?        ?              ?        
1 1 1 3   13 6  o 176.0758 6.497155  90.84095       6.523770  84.60711       7.975125  103.4489       11.34180  167.4827 7.961983 184.6690 10.26932 -17.18628      12.99431 
1 1 1 3   13 7  o 184.4405 7.913293  102.6417       8.728909  102.6417       8.728909  0.000000       0.000000  184.4405 7.913293 ?        ?        ?              ?        
1 1 1 3   13 8  o 54.85448 8.030009  10.97411       2.768563  16.88712       3.566526  2.008453       4.391696  74.78853 7.973777 34.92044 13.94070 39.86808       16.06002 
1 1 1 3   13 9  o 247.6563 9.331329  188.2640       13.80233  193.4471       20.14662  183.6796       18.94743  250.7414 13.43476 244.5712 12.95384 6.170197       18.66266 
1 1 1 3   13 10 o 271.5818 8.018242  216.6922       12.38590  199.0037       15.06859  253.5359       21.74746  255.8709 9.847034 287.2927 12.65720 -31.42178      16.03648 
1 1 1 3   13 11 o 156.7325 8.170089  75.82300       7.567489  70.64385       11.37011  79.94164       10.13941  151.5594 12.54398 161.9057 10.47138 -10.34634      16.34018 
1 1 1 3   13 12 o 86.31054 8.918273  22.17305       4.473101  26.31042       7.461865  19.85230       5.588557  92.18362 13.53466 80.43745 11.61703 11.74617       17.83655 
1 1 1 3   13 13 o 102.1710 8.372851  31.82216       5.020475  33.65790       7.991531  30.62530       6.452787  104.3380 12.80681 100.0039 10.78907 4.334114       16.74570 
1 1 1 3   13 14 o 149.6006 8.066477  67.84584       7.145314  76.01491       11.09847  62.06280       9.338025  157.0250 11.81811 142.1763 10.98201 14.84871       16.13295 
1 1 1 3   13 15 o 31.49620 9.347692  0.6974889      2.976002  0.9302813      4.229396  0.4691977      4.188308  31.99754 13.32912 30.99487 13.10923 1.002674       18.69538 
1 1 1 3   13 16 o 167.0677 7.019441  85.19038       6.985365  81.67996       9.393338  89.53355       10.44825  163.3606 9.614490 170.7748 10.22995 -7.414154      14.03888 
1 1 1 3   13 17 o 47.44167 10.09906  6.623598       2.948318  9.322269       5.239539  5.373162       3.566554  53.42276 15.49405 41.46058 12.95756 11.96218       20.19811 
1 1 1 3   13 18 o 164.8841 11.09420  84.20208       10.94010  0.000000       0.000000  84.20208       10.94010  ?        ?        164.8841 11.09420 ?              ?        
1 1 1 3   13 19 o 34.09431 13.46763  2.301556       4.058853  2.301556       4.058853  0.000000       0.000000  34.09431 13.46763 ?        ?        ?              ?        
1 1 1 3   13 20 o 125.0191 8.376854  48.34812       6.143615  52.67025       9.840266  45.58718       7.864760  129.0654 12.74826 120.9729 10.87054 8.092522       16.75371 
1 1 1 3   13 21 o 101.4673 9.605533  32.89961       5.776225  34.54118       8.856315  31.68436       7.620010  103.2515 14.34202 99.68297 12.78169 3.568565       19.21107 
1 1 1 3   13 22 o 104.9924 8.616094  35.79936       5.314882  39.57418       7.177174  31.21580       7.908720  112.0001 10.71492 97.98477 13.49588 14.01533       17.23219 
1 1 1 3   13 23 o 34.88544 10.72714  0.5081679      4.203922  -2.189784      6.779376  2.193777       5.358596  33.62893 15.31450 36.14194 15.02504 -2.513004      21.45428 
1 1 1 3   13 24 o 110.3676 12.04996  40.23507       7.953777  0.000000       0.000000  40.23507       7.953777  ?        ?        110.3676 12.04996 ?              ?        
1 1 1 3   13 25 o 64.32271 18.93286  17.07950       7.772163  17.07950       7.772163  0.000000       0.000000  64.32271 18.93286 ?        ?        ?              ?        
1 1 1 3   13 26 f 62.41776 10.23008  14.92387       4.238332  6.422770       5.933218  23.78191       6.056497  42.14427 16.39021 82.69125 12.24660 -40.54699      20.46016 
1 1 1 3   14 0  o 220.2576 8.591891  148.8762       11.27454  143.5555       16.49687  153.5396       15.44432  216.2965 12.75281 224.2187 11.51730 -7.922241      17.18378 
1 1 1 3   14 1  o 30.62496 8.281106  1.935914       2.056264  1.632418       2.588084  2.455455       3.386198  28.22680 10.86736 33.02313 12.49830 -4.796331      16.56221 
1 1 1 3   14 2  o 149.1604 7.253033  67.88140       6.442196  60.97388       9.139043  74.70370       9.082502  141.4570 10.80264 156.8637 9.681369 -15.40668      14.50607 
1 1 1 3   14 3  o 105.2068 6.232116  33.56871       3.806666  33.71541       4.842775  33.33150       6.158035  105.6710 7.662884 104.7426 9.830427 0.9283524      12.46423 
1 1 1 3   14 4  o 170.7338 7.794967  88.06367       7.959397  88.06367       7.959397  0.000000       0.000000  170.7338 7.794967 ?        ?        ?              ?        
1 1 1 3   14 5  o 191.0197 6.746540  109.0468       7.270545  105.5760       8.849989  116.2525       12.75169  186.8831 7.918197 195.1562 10.92545 -8.273041      13.49308 
1 1 1 3   14 6  o 44.33142 12.10663  6.226794       3.300332  6.226794       3.300332  0.000000       0.000000  44.33142 12.10663 ?        ?        ?              ?        
1 1 1 3   14 7  o 243.8197 7.697847  179.5629       10.69564  174.7892       13.17896  188.7737       18.30643  239.8877 9.186008 247.7516 12.35494 -7.863876      15.39569 
1 1 1 3   14 8  o 156.2322 6.588426  74.64518       5.836975  75.59956       7.221769  72.84707       9.912611  158.1066 7.637428 154.3578 10.73774 3.748795       13.17685 
1 1 1 3   14 9  o 124.3781 7.966437  46.99271       5.843619  50.19963       9.169896  44.79984       7.582736  127.7030 12.00652 121.0532 10.47378 6.649811       15.93287 
1 1 1 3   14 10 o 63.48535 8.378482  12.61712       3.023454  11.84263       3.919522  13.75511       4.751090  61.24836 11.10933 65.72234 12.54507 -4.473980      16.75696 
1 1 1 3   14 11 o 23.59267 7.567580  -1.764825      2.305972  -1.726427      3.146275  -1.809391      3.389574  23.12692 10.49363 24.05843 10.90673 -0.9315071     15.13516 
1 1 1 3   14 12 o 125.9229 6.650638  49.79473       4.733161  53.23163       5.935476  43.79209       7.844102  132.5383 7.488035 119.3075 10.99333 13.23080       13.30128 
1 1 1 3   14 13 o 62.76710 8.255463  12.01573       2.881852  10.67471       3.561723  14.55802       4.904051  58.08103 10.64600 67.45317 12.62035 -9.372139      16.51093 
1 1 1 3   14 14 o 87.50682 6.743550  22.93867       3.362186  21.82475       4.122917  25.15007       5.809138  84.68645 8.140375 90.32719 10.75343 -5.640747      13.48710 
1 1 1 3   14 15 o 147.2754 6.795163  67.10099       5.816076  69.09170       7.468320  64.03301       9.271394  150.5509 8.294560 143.9999 10.76556 6.550964       13.59033 
1 1 1 3   14 16 o 52.43697 16.93923  8.874473       6.052534  8.874473       6.052534  0.000000       0.000000  52.43697 16.93923 ?        ?        ?              ?        
1 1 1 3   14 17 o 75.62736 14.96173  18.86565       6.527518  18.86565       6.527518  0.000000       0.000000  75.62736 14.96173 ?        ?        ?              ?        
1 1 1 3   14 18 o 151.2103 8.502815  71.91057       7.556436  72.08572       11.81228  71.78924       9.831220  150.6586 13.10972 151.7619 10.83174 -1.103271      17.00563 
1 1 1 3   14 19 o 127.8539 8.094878  52.06182       6.086607  55.44300       8.099294  47.67466       9.225836  133.3716 10.15401 122.3362 12.60969 11.03544       16.18976 
1 1 1 3   14 20 o 32.58545 9.562593  1.237833       2.935076  0.4659174      3.629384  2.696841       4.989726  28.52851 12.14053 36.64239 14.77769 -8.113874      19.12519 
1 1 1 3   14 21 o 146.8215 8.354846  69.98624       7.278527  75.02341       9.975598  64.25184       10.64363  153.3273 10.87860 140.3156 12.68345 13.01172       16.70969 
1 1 1 3   14 22 o 39.56166 10.80101  4.108496       3.719275  1.777583       5.121604  6.709240       5.409931  34.47144 14.53345 44.65187 15.98206 -10.18043      21.60202 
1 1 1 3   14 23 o 106.0200 8.534064  38.27734       5.282202  41.39542       6.999324  34.15197       8.050900  112.6161 10.39224 99.42381 13.53966 13.19232       17.06813 
1 1 1 3   14 24 o 82.12686 11.52087  27.35014       5.341956  19.65653       8.461008  32.44973       6.888505  66.82201 19.77802 97.43171 11.82166 -30.60970      23.04174 
1 1 1 3   15 0  o 81.12811 7.981839  19.94179       3.872760  19.94179       3.872760  0.000000       0.000000  81.12811 7.981839 ?        ?        ?              ?        
1 1 1 3   15 1  f 74.46536 7.641274  16.78312       3.403035  16.78312       3.403035  0.000000       0.000000  74.46536 7.641274 ?        ?        ?              ?        
1 1 1 3   15 2  o 119.6309 6.051071  42.41336       4.232474  38.85039       5.358041  48.32608       6.902300  113.2411 7.911439 126.0207 9.158109 -12.77952      12.10214 
1 1 1 3   15 3  o 99.00067 7.762291  30.55552       4.487215  27.31367       6.911819  32.91729       5.899494  94.07374 12.28507 103.9276 9.491560 -9.853859      15.52458 
1 1 1 3   15 4  o 99.56812 7.387792  30.45558       4.380928  27.73240       6.258620  33.07171       6.134382  95.06148 11.00849 104.0748 9.855510 -9.013275      14.77558 
1 1 1 3   15 5  o 53.54305 8.241656  9.560492       2.619247  12.37049       3.463063  5.804345       4.003857  63.73738 9.084895 43.34870 13.75370 20.38868       16.48331 
1 1 1 3   15 6  o 38.02337 9.240514  3.572242       2.589769  6.441782       4.123030  1.702356       3.328264  45.26906 13.89650 30.77767 12.18342 14.49139       18.48103 
1 1 1 3   15 7  o 48.91570 8.543000  7.998043       2.626676  10.35595       3.372554  4.362442       4.187779  58.20982 9.687602 39.62158 14.07415 18.58825       17.08600 
1 1 1 3   15 8  o 29.34006 7.938315  1.408434       2.153306  3.502597       2.770739  -1.785390      3.421730  34.47306 11.47947 24.20706 10.96764 10.26600       15.87663 
1 1 1 3   15 9  o 42.62684 9.671347  5.505379       2.812356  4.358473       3.833625  6.841879       4.138380  38.91686 13.49335 46.33681 13.85891 -7.419949      19.34269 
1 1 1 3   15 10 o 190.6886 7.012433  112.1175       7.670711  113.6692       9.625875  109.4179       12.69709  193.2132 8.330232 188.1640 11.28291 5.049240       14.02487 
1 1 1 3   15 11 o 42.96159 13.32734  5.808068       3.780927  5.808068       3.780927  0.000000       0.000000  42.96159 13.32734 ?        ?        ?              ?        
1 1 1 3   15 12 o 140.5771 7.358130  60.99092       6.178342  62.84443       8.616443  59.02947       8.863798  142.9074 10.08154 138.2469 10.72058 4.660568       14.71626 
1 1 1 3   15 13 o 123.0201 7.537066  46.02945       5.545297  46.02945       5.545297  0.000000       0.000000  123.0201 7.537066 ?        ?        ?              ?        
1 1 1 3   15 14 o 128.1869 7.863275  50.11458       6.028281  50.11458       6.028281  0.000000       0.000000  128.1869 7.863275 ?        ?        ?              ?        
1 1 1 3   15 15 o 44.52511 9.855860  6.443479       2.788467  6.946445       3.270504  5.104451       5.336300  46.21895 11.79309 42.83127 15.79478 3.387680       19.71172 
1 1 1 3   15 16 o 49.84098 11.69979  7.516800       3.972661  10.72449       6.621183  5.712544       4.965792  56.18500 17.67058 43.49697 15.33919 12.68803       23.39958 
1 1 1 3   15 17 o 39.96026 9.595925  5.004426       2.490762  5.460524       2.783166  3.169562       5.582288  40.94029 11.09160 38.98023 15.66217 1.960060       19.19185 
1 1 1 3   15 18 o 60.35883 8.350630  10.54555       2.683497  8.491015       3.139409  16.11862       5.170575  51.01796 10.63387 69.69971 12.87839 -18.68175      16.70126 
1 1 1 3   15 19 o 59.72157 10.71538  11.66371       3.686606  11.66371       3.686606  0.000000       0.000000  59.72157 10.71538 ?        ?        ?              ?        
1 1 1 3   15 20 o 46.08238 9.901296  7.522966       2.788442  7.955523       3.187284  6.111811       5.756874  48.62181 11.19263 43.54295 16.33608 5.078865       19.80259 
1 1 1 3   15 21 o 43.24155 8.618198  2.696218       2.582247  -1.263214      2.978187  14.68816       5.182989  22.36364 10.17121 64.11945 13.91545 -41.75581      17.23640 
1 1 1 3   15 22 o 75.21776 10.83418  19.50465       4.494947  28.13572       7.989683  15.50775       5.436997  85.76850 16.16900 64.66701 14.42502 21.10149       21.66836 
1 1 1 3   15 23 o 110.9063 11.09707  48.04553       6.637209  43.22620       11.00824  50.79811       8.319459  100.5703 18.99842 121.2424 11.47345 -20.67216      22.19415 
1 1 1 3   16 0  o 83.37925 8.420948  21.17196       4.199188  21.17196       4.199188  0.000000       0.000000  83.37925 8.420948 ?        ?        ?              ?        
1 1 1 3   16 1  o 120.7821 7.782815  44.31163       5.621931  44.31163       5.621931  0.000000       0.000000  120.7821 7.782815 ?        ?        ?              ?        
1 1 1 3   16 2  o 108.1786 7.961923  35.57573       5.151168  35.57573       5.151168  0.000000       0.000000  108.1786 7.961923 ?        ?        ?              ?        
1 1 1 3   16 3  o 23.89267 10.70777  -1.276173      3.161878  -1.276173      3.161878  0.000000       0.000000  23.89267 10.70777 ?        ?        ?              ?        
1 1 1 3   16 4  o 67.81726 7.687894  14.70166       2.958174  16.27700       3.916397  12.60896       4.513926  72.99411 8.971243 62.64041 12.48726 10.35370       15.37579 
1 1 1 3   16 5  o 235.8589 7.718212  170.9478       10.40815  168.9763       12.92665  174.5820       17.55040  235.0132 9.197027 236.7047 12.39749 -1.691528      15.43642 
1 1 1 3   16 6  o 50.52062 8.719239  8.060711       2.590080  6.894814       3.378922  9.721809       4.033162  46.23938 12.08420 54.80186 12.57270 -8.562485      17.43848 
1 1 1 3   16 7  o 59.14196 12.67802  11.31509       4.349567  0.000000       0.000000  11.31509       4.349567  ?        ?        59.14196 12.67802 ?              ?        
1 1 1 3   16 8  o 52.42633 10.95473  8.993110       3.531172  8.395616       6.331320  9.262887       4.254312  51.58695 17.35391 53.26571 13.37408 -1.678757      21.90946 
1 1 1 3   16 9  o 59.95647 15.28233  11.93653       5.496146  11.93653       5.496146  0.000000       0.000000  59.95647 15.28233 ?        ?        ?              ?        
1 1 1 3   16 10 o 144.2056 8.043596  63.47634       6.937109  63.47634       6.937109  0.000000       0.000000  144.2056 8.043596 ?        ?        ?              ?        
1 1 1 3   16 11 o 78.87564 9.010406  19.11839       4.250436  19.11839       4.250436  0.000000       0.000000  78.87564 9.010406 ?        ?        ?              ?        
1 1 1 3   16 12 o 50.43430 9.782132  7.235369       3.578408  0.7623898      4.834625  15.07809       5.321623  33.14037 14.05428 67.72823 13.61020 -34.58785      19.56426 
1 1 1 3   16 13 o 72.31401 9.341477  17.00436       3.642673  17.05467       4.392989  16.89364       6.516996  74.08082 9.915348 70.54720 15.83473 3.533623       18.68295 
1 1 1 3   16 14 o 121.7307 7.345511  47.33153       4.954354  49.08590       6.052028  43.76720       8.626389  126.3424 8.009501 117.1189 12.31560 9.223473       14.69102 
1 1 1 3   16 15 o 92.45335 7.804685  23.91982       4.048321  16.49948       4.880477  40.28708       7.248338  72.02083 11.33073 112.8859 10.73625 -40.86505      15.60937 
1 1 1 3   16 16 o 28.71992 8.851895  -0.9146728E-01 2.777495  -0.4772709     3.526312  0.5390459      4.508008  26.24592 11.55987 31.19392 13.40871 -4.948004      17.70379 
1 1 1 3   16 17 o 189.6974 7.991410  116.1656       9.033880  103.5656       12.40117  130.4122       13.18665  178.3521 11.62621 201.0427 10.96730 -22.69067      15.98282 
1 1 1 3   16 18 o 33.85094 9.609578  2.736523       2.769268  2.929725       3.252376  2.227213       5.280632  32.45520 12.25716 35.24669 14.80331 -2.791489      19.21916 
1 1 1 3   16 19 o 76.89938 8.413363  19.57585       3.438889  18.77659       4.091719  21.49846       6.346129  76.50652 8.942543 77.29225 14.25376 -0.7857285     16.82673 
1 1 1 3   16 20 o 49.12217 9.546898  7.759782       2.489668  6.767404       2.801041  11.49369       5.433290  44.18830 10.71064 54.05605 15.80681 -9.867752      19.09380 
1 1 1 3   17 0  o 68.78275 10.06440  14.60754       4.140128  14.60754       4.140128  0.000000       0.000000  68.78275 10.06440 ?        ?        ?              ?        
1 1 1 3   17 1  o 44.15992 12.54847  6.297884       3.470123  6.297884       3.470123  0.000000       0.000000  44.15992 12.54847 ?        ?        ?              ?        
1 1 1 3   17 2  o 57.85486 11.57195  10.77308       3.864128  10.77308       3.864128  0.000000       0.000000  57.85486 11.57195 ?        ?        ?              ?        
1 1 1 3   17 3  o 58.91365 11.10057  11.11275       3.767705  11.11275       3.767705  0.000000       0.000000  58.91365 11.10057 ?        ?        ?              ?        
1 1 1 3   17 4  o 127.6057 7.928800  49.72134       6.050954  49.72134       6.050954  0.000000       0.000000  127.6057 7.928800 ?        ?        ?              ?        
1 1 1 3   17 5  o 59.35369 11.24673  11.31265       3.846140  11.31265       3.846140  0.000000       0.000000  59.35369 11.24673 ?        ?        ?              ?        
1 1 1 3   17 6  o 135.2874 7.561245  56.84859       6.110433  59.46760       8.913423  54.52651       8.392956  138.1743 10.78626 132.4004 10.59935 5.773911       15.12249 
1 1 1 3   17 7  o 90.22847 8.813963  25.05100       4.756211  25.05100       4.756211  0.000000       0.000000  90.22847 8.813963 ?        ?        ?              ?        
1 1 1 3   17 8  o 60.66322 14.19565  12.29193       5.058913  12.29193       5.058913  0.000000       0.000000  60.66322 14.19565 ?        ?        ?              ?        
1 1 1 3   17 9  o 169.2020 7.134515  88.11138       6.907046  85.36317       8.549672  93.27528       11.71963  166.4045 8.590890 171.9994 11.39306 -5.594955      14.26903 
1 1 1 3   17 10 o 45.28507 12.50775  6.777883       3.499453  6.777883       3.499453  0.000000       0.000000  45.28507 12.50775 ?        ?        ?              ?        
1 1 1 3   17 11 o 69.70116 11.14538  17.54384       4.666551  11.48724       7.239944  21.84842       6.103602  56.96847 18.53655 82.43386 12.38039 -25.46539      22.29076 
1 1 1 3   17 12 o 68.18295 11.82238  17.01895       4.787580  13.77753       7.593461  19.15760       6.167974  61.23894 18.86892 75.12698 14.24915 -13.88804      23.64475 
1 1 1 3   17 13 o 37.14983 10.92854  2.326839       3.919726  3.516425       6.316663  1.581929       4.998523  40.13754 16.46226 34.16212 14.37797 5.975422       21.85708 
1 1 1 3   17 14 o 62.69880 9.320553  12.89084       3.217395  11.62915       3.904742  15.55877       5.678102  58.96887 11.48493 66.42872 14.68289 -7.459846      18.64111 
1 1 1 3   17 15 o 38.94836 10.05310  4.214457       2.818897  3.062555       3.335571  7.092961       5.272854  32.95132 12.42057 44.94539 15.81103 -11.99407      20.10620 
1 1 1 3   17 16 o 45.65035 9.349581  7.914047       3.027647  10.82519       3.789147  2.773318       5.035260  56.05461 11.68161 35.24609 14.60132 20.80852       18.69916 
1 1 1 3   17 17 o 25.28613 7.979158  -1.562415      2.290090  -3.199424      2.737491  2.254390       4.180007  18.38428 8.794238 32.18797 13.31650 -13.80370      15.95832 
1 1 1 3   17 18 o 28.06940 8.665419  0.6451755      2.353071  0.3259958      2.680581  1.717184       4.912588  23.80814 10.28690 32.33065 13.94768 -8.522511      17.33084 
1 1 1 3   18 0  o 103.5687 8.533235  33.15405       5.285531  33.15405       5.285531  0.000000       0.000000  103.5687 8.533235 ?        ?        ?              ?        
1 1 1 3   18 1  o 130.1097 8.382764  52.27212       6.522937  52.27212       6.522937  0.000000       0.000000  130.1097 8.382764 ?        ?        ?              ?        
1 1 1 3   18 2  o 25.38164 11.21931  -0.6878515     3.350929  -0.6878515     3.350929  0.000000       0.000000  25.38164 11.21931 ?        ?        ?              ?        
1 1 1 3   18 3  o 35.73132 14.75140  2.056053       5.113833  2.056053       5.113833  0.000000       0.000000  35.73132 14.75140 ?        ?        ?              ?        
1 1 1 3   18 4  f 24.08091 11.05524  -2.179739      3.627967  -2.179739      3.627967  0.000000       0.000000  24.08091 11.05524 ?        ?        ?              ?        
1 1 1 3   18 5  o 42.78289 13.74005  6.000670       3.986643  6.000670       3.986643  0.000000       0.000000  42.78289 13.74005 ?        ?        ?              ?        
1 1 1 3   18 6  o 36.69640 13.27329  3.938533       3.742485  3.938533       3.742485  0.000000       0.000000  36.69640 13.27329 ?        ?        ?              ?        
1 1 1 3   18 7  o 45.16822 17.33449  6.076375       6.571087  6.076375       6.571087  0.000000       0.000000  45.16822 17.33449 ?        ?        ?              ?        
1 1 1 3   18 8  o 22.10214 10.34612  -2.900120      3.419674  -2.900120      3.419674  0.000000       0.000000  22.10214 10.34612 ?        ?        ?              ?        
1 1 1 3   18 9  o 53.75225 9.134519  10.87884       3.154527  14.51548       3.956096  4.529621       5.227294  67.57138 9.789437 39.93313 15.42481 27.63825       18.26904 
1 1 1 3   18 10 o 55.73176 10.25180  11.22082       3.364837  11.71988       4.141903  10.25217       5.770444  58.68560 12.19910 52.77791 16.47966 5.907696       20.50360 
1 1 1 3   18 11 o 79.84882 9.732930  20.50296       4.647917  20.50296       4.647917  0.000000       0.000000  79.84882 9.732930 ?        ?        ?              ?        
1 1 1 3   18 12 o 51.35856 9.118257  10.82208       3.471730  0.000000       6.365147  15.40491       4.142097  33.94363 15.20377 68.77349 10.07054 -34.82986      18.23651 
1 1 1 3   18 13 o 49.56030 10.34002  8.724448       3.237031  6.772047       4.116557  11.88757       5.239710  43.19205 13.97165 55.92853 15.24653 -12.73648      20.68003 
1 1 1 3   18 14 o 33.73869 9.598430  2.974623       2.883067  2.464972       3.629467  3.846109       4.746097  31.34507 12.61676 36.13231 14.46848 -4.787241      19.19686 
1 1 1 3   19 0  o 74.91378 14.93511  20.04462       6.456607  20.04462       6.456607  0.000000       0.000000  74.91378 14.93511 ?        ?        ?              ?        
1 1 1 3   19 1  o 25.93871 11.66182  -0.9961695     3.782817  -0.9961695     3.782817  0.000000       0.000000  25.93871 11.66182 ?        ?        ?              ?        
1 1 1 3   19 2  o 50.48639 17.21269  9.511793       6.229510  9.511793       6.229510  0.000000       0.000000  50.48639 17.21269 ?        ?        ?              ?        
1 1 1 3   19 3  o 82.95779 16.37221  25.40156       7.834482  25.40156       7.834482  0.000000       0.000000  82.95779 16.37221 ?        ?        ?              ?        
1 1 1 3   19 4  o 86.75932 9.748413  24.27146       5.058204  24.27146       5.058204  0.000000       0.000000  86.75932 9.748413 ?        ?        ?              ?        
1 1 1 3   19 5  o 125.2968 8.969689  50.18263       6.721464  50.18263       6.721464  0.000000       0.000000  125.2968 8.969689 ?        ?        ?              ?        
1 1 1 3   19 6  o 104.0193 9.145480  34.78750       5.689402  34.78750       5.689402  0.000000       0.000000  104.0193 9.145480 ?        ?        ?              ?        
1 1 1 3   19 7  o 27.23145 11.84144  0.3451656      3.597641  0.3451656      3.597641  0.000000       0.000000  27.23145 11.84144 ?        ?        ?              ?        
1 1 1 3   19 8  o 41.45766 14.29088  6.187334       4.297173  6.187334       4.297173  0.000000       0.000000  41.45766 14.29088 ?        ?        ?              ?        
1 1 1 3   19 9  o 30.71723 12.37901  2.303680       3.498564  2.303680       3.498564  0.000000       0.000000  30.71723 12.37901 ?        ?        ?              ?        
1 1 1 3   19 10 o 48.77033 13.13572  8.815528       3.917080  8.815528       3.917080  0.000000       0.000000  48.77033 13.13572 ?        ?        ?              ?        
1 1 1 4   0  0  o 194.5018 15.73777  118.0867       17.67627  119.9035       24.79575  116.2094       25.20533  196.2402 21.81698 192.7635 22.68764 -0.000000      0.000000 
1 1 1 4   0  1  o 87.03331 5.750737  23.57868       2.861175  28.04944       4.009710  18.94087       4.083937  96.05380 7.067907 78.01283 9.073510 -0.000000      0.000000 
1 1 1 4   0  2  o 507.2980 44.45586  834.8571       129.1254  802.6278       182.6766  867.0401       182.5453  496.0663 64.60231 518.5297 61.08875 -0.000000      0.000000 
1 1 1 4   0  3  f 103.4520 8.416678  33.63637       4.874029  31.70352       7.660404  34.95108       6.317827  100.2666 13.45510 106.6373 10.11544 -0.000000      0.000000 
1 1 1 4   0  4  o 30.03075 10.45012  3.920186       2.219194  3.550634       2.922487  4.423484       3.410570  28.38559 14.15544 31.67590 15.37671 -0.000000      0.000000 
1 1 1 4   0  5  o 507.3331 21.66805  787.6177       65.18716  797.2228       91.92849  777.9031       92.45087  510.5868 30.35022 504.0795 30.93349 -0.000000      0.000000 
1 1 1 4   0  6  o 104.6907 8.625855  34.08842       5.202733  32.83984       7.141272  35.50078       7.595243  102.6165 12.07448 106.7649 12.32187 -0.000000      0.000000 
1 1 1 4   0  7  o 93.13184 9.661963  28.40975       4.769650  33.66930       6.503213  22.28698       7.016613  104.4069 10.67023 81.85675 16.11087 -0.000000      0.000000 
1 1 1 4   0  8  o 46.40566 12.75131  7.749410       3.060118  7.749410       3.060118  0.000000       0.000000  46.40566 12.75131 46.40566 12.75131 -0.000000      0.000000 
1 1 1 4   0  9  o 344.6885 16.18423  359.5498       33.19541  359.5498       33.19541  0.000000       0.000000  344.6885 16.18423 344.6885 16.18423 -0.000000      0.000000 
1 1 1 4   0  10 o 565.6187 34.10645  989.9651       114.4129  0.000000       0.000000  989.9651       114.4129  565.6187 34.10645 565.6187 34.10645 -0.000000      0.000000 
1 1 1 4   0  11 o 282.5095 18.85857  243.4661       31.53726  0.000000       0.000000  243.4661       31.53726  282.5095 18.85857 282.5095 18.85857 -0.000000      0.000000 
1 1 1 4   0  12 o 533.8162 32.17110  876.2667       101.8536  0.000000       0.000000  876.2667       101.8536  533.8162 32.17110 533.8162 32.17110 -0.000000      0.000000 
1 1 1 4   0  13 o 108.9205 13.06203  37.06298       8.184971  0.000000       0.000000  37.06298       8.184971  108.9205 13.06203 108.9205 13.06203 -0.000000      0.000000 
1 1 1 4   0  14 o 598.6119 21.95158  1095.074       74.05743  1099.450       91.50188  1086.765       126.0937  602.2823 25.50696 594.9417 35.73349 -0.000000      0.000000 
1 1 1 4   0  15 o 63.90742 11.07029  12.10871       3.512057  7.893712       4.147303  22.79401       6.603285  44.10203 16.73928 83.71282 14.49144 -0.000000      0.000000 
1 1 1 4   0  16 o 168.6235 10.96040  86.23774       10.94616  86.23774       10.94616  0.000000       0.000000  168.6235 10.96040 168.6235 10.96040 -0.000000      0.000000 
1 1 1 4   0  17 o 138.7100 8.962849  59.73032       6.940198  61.31810       8.708544  56.96664       11.48931  141.9409 10.38651 135.4791 14.60997 -0.000000      0.000000 
1 1 1 4   0  18 o 98.12732 9.329282  29.68550       4.939091  28.11849       6.065355  32.76981       8.509405  94.96674 11.07231 101.2879 15.01819 -0.000000      0.000000 
1 1 1 4   0  19 o 22.72212 14.19851  0.8977439      3.954773  0.8977439      3.954773  0.000000       0.000000  22.72212 14.19851 22.72212 14.19851 -0.000000      0.000000 
1 1 1 4   0  20 o 374.4455 15.02424  433.8689       31.60176  443.7470       39.18830  415.5002       53.43914  382.1920 17.22430 366.6991 24.62184 -0.000000      0.000000 
1 1 1 4   0  21 o 746.0726 28.28427  1778.649       118.6332  1760.550       146.1400  1813.625       203.1508  748.8923 32.77177 743.2530 46.10869 -0.000000      0.000000 
1 1 1 4   0  22 o 206.2250 12.11656  129.4342       14.82592  129.4342       14.82592  0.000000       0.000000  206.2250 12.11656 206.2250 12.11656 -0.000000      0.000000 
1 1 1 4   0  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 4   0  24 o 193.7113 16.74806  117.0228       19.06920  0.000000       0.000000  117.0228       19.06920  193.7113 16.74806 193.7113 16.74806 -0.000000      0.000000 
1 1 1 4   0  25 o 245.8038 19.11435  189.6224       27.70844  0.000000       0.000000  189.6224       27.70844  245.8038 19.11435 245.8038 19.11435 -0.000000      0.000000 
1 1 1 4   0  26 o 407.9536 16.70753  530.0068       38.15062  529.0590       46.94008  531.8514       65.48219  411.7331 19.15706 404.1740 27.37835 -0.000000      0.000000 
1 1 1 4   0  27 o 71.84615 14.53509  18.19423       4.805573  17.13659       5.511206  21.54932       9.815906  70.90020 14.73705 72.79208 25.05784 -0.000000      0.000000 
1 1 1 4   0  28 o 33.01081 17.37810  4.933699       4.556985  4.933699       4.556985  0.000000       0.000000  33.01081 17.37810 33.01081 17.37810 -0.000000      0.000000 
1 1 1 4   0  29 o 108.4244 10.97096  35.69092       6.354514  30.56718       7.656790  47.02982       11.39038  96.98650 14.06057 119.8623 16.84484 -0.000000      0.000000 
1 1 1 4   0  30 o 29.51722 17.08157  3.521451       4.901708  3.521451       4.901708  0.000000       0.000000  29.51722 17.08157 29.51722 17.08157 -0.000000      0.000000 
1 1 1 4   0  31 o 136.9227 11.50320  58.74429       9.266804  58.74429       9.266804  0.000000       0.000000  136.9227 11.50320 136.9227 11.50320 -0.000000      0.000000 
1 1 1 4   0  32 o 28.84720 19.17146  -0.8695396     8.834081  0.000000       0.000000  -0.8695396     8.834081  28.84720 19.17146 28.84720 19.17146 -0.000000      0.000000 
1 1 1 4   0  33 o 26.46036 15.60981  2.882827       4.225512  2.882827       4.225512  0.000000       0.000000  26.46036 15.60981 26.46036 15.60981 -0.000000      0.000000 
1 1 1 4   0  34 o 128.3989 11.57665  53.57420       8.723587  53.57420       8.723587  0.000000       0.000000  128.3989 11.57665 128.3989 11.57665 -0.000000      0.000000 
1 1 1 4   1  0  o 185.0369 7.811736  102.7402       8.635969  100.1199       12.39415  105.2127       12.03977  182.7289 11.34131 187.3449 10.74558 -4.616013      15.62347 
1 1 1 4   1  1  o 238.9075 9.390262  171.3167       13.41145  178.0163       19.07281  164.7643       18.86224  243.5399 13.09478 234.2752 13.46234 9.264694       18.78052 
1 1 1 4   1  2  o 567.3207 21.84369  983.0990       74.08445  953.4487       104.9121  1012.591       104.6309  558.5891 31.40413 576.0523 30.37050 -17.46320      43.68737 
1 1 1 4   1  3  o 692.8243 25.57336  1478.790       105.9542  1502.017       149.9155  1455.609       149.7682  698.4141 35.89115 687.2346 36.43916 11.17950       51.14672 
1 1 1 4   1  4  o 274.0140 9.763491  221.1997       15.54760  243.7229       25.67699  208.1615       19.53609  284.6886 15.08092 263.3395 12.40439 21.34915       19.52698 
1 1 1 4   1  5  o 484.0375 16.21532  720.8708       45.07538  672.4977       73.55603  749.9602       57.04045  469.7968 26.17953 498.2782 19.14101 -28.48138      32.43063 
1 1 1 4   1  6  o 171.6975 8.538642  88.63673       7.932508  88.38744       14.78642  88.73748       9.399623  171.3585 14.42816 172.0364 9.135740 -0.6778870     17.07728 
1 1 1 4   1  7  o 279.1768 11.43935  233.5310       18.34422  241.5092       30.76588  229.1300       22.85037  282.4993 18.20982 275.8544 13.85055 6.644897       22.87871 
1 1 1 4   1  8  o 200.5891 11.58613  120.3013       10.10483  119.7071       10.99635  123.5261       25.61875  199.7418 9.205203 201.4364 21.26541 -1.694626      23.17225 
1 1 1 4   1  9  o 298.0136 14.60473  267.9567       26.03011  267.9567       26.03011  0.000000       0.000000  298.0136 14.60473 ?        ?        ?              ?        
1 1 1 4   1  10 f 173.2049 7.699639  90.26125       7.963700  87.71142       11.48184  92.62502       11.05503  170.8170 11.23917 175.5928 10.52705 -4.775757      15.39928 
1 1 1 4   1  11 o 44.96786 7.611598  6.150229       1.955290  6.942750       3.287549  5.716440       2.432237  47.13749 11.71319 42.79824 9.723520 4.339249       15.22320 
1 1 1 4   1  12 o 118.0195 6.361288  41.22699       4.336947  43.80736       7.223203  39.77236       5.423315  120.8322 9.995411 115.2068 7.871193 5.625473       12.72258 
1 1 1 4   1  13 o 319.0282 8.138077  306.1999       15.40715  311.2563       20.64404  299.8422       23.14836  322.0893 10.71697 315.9671 12.24989 6.122162       16.27615 
1 1 1 4   1  14 o 218.4462 9.038117  142.1376       9.916667  141.1826       11.27482  145.4007       20.84111  217.0799 8.684475 219.8124 15.85340 -2.732559      18.07623 
1 1 1 4   1  15 o 272.4882 8.990532  224.6849       14.14639  216.0077       23.01226  229.9559       17.93553  268.0748 14.35347 276.9016 10.83035 -8.826843      17.98106 
1 1 1 4   1  16 o 262.2667 7.172514  206.3482       11.18401  206.9179       15.03533  205.6426       16.73379  262.7136 9.569388 261.8197 10.68675 0.8939209      14.34503 
1 1 1 4   1  17 o 486.2307 18.53978  731.9764       51.06599  750.2120       63.35186  698.1478       86.28622  496.9200 21.31702 475.5414 30.33939 21.37857       37.07956 
1 1 1 4   1  18 o 257.1393 8.179384  199.6118       11.97553  201.2616       14.85615  196.5506       20.23645  258.9000 9.594623 255.3786 13.24962 3.521469       16.35877 
1 1 1 4   1  19 o 133.8627 6.681806  53.03914       5.158563  50.92064       6.430241  56.86450       8.640685  130.2471 8.254920 137.4782 10.50916 -7.231125      13.36361 
1 1 1 4   1  20 o 191.6118 7.582715  110.0230       8.497293  113.6007       13.60971  107.7373       10.87806  194.0042 11.72982 189.2193 9.612576 4.784927       15.16543 
1 1 1 4   1  21 o 189.0805 7.412884  107.1590       8.216134  111.5488       13.09259  104.3072       10.55267  192.0960 11.39622 186.0651 9.483114 6.030899       14.82577 
1 1 1 4   1  22 o 57.06968 11.06929  8.934692       3.335515  7.832616       3.745923  13.15360       7.329139  49.81382 12.57281 64.32553 18.22200 -14.51171      22.13858 
1 1 1 4   1  23 o 321.3589 12.58923  322.4095       19.66926  323.2335       22.18305  319.3796       42.53884  326.0625 11.37560 316.6555 22.46220 9.407013       25.17846 
1 1 1 4   1  24 o 89.85998 9.875896  24.50896       5.307489  24.50896       5.307489  0.000000       0.000000  89.85998 9.875896 ?        ?        ?              ?        
1 1 1 4   1  25 f 163.9739 8.079706  82.32314       7.918353  79.29327       11.22915  85.31989       11.16758  160.8907 11.66997 167.0571 11.17758 -6.166473      16.15941 
1 1 1 4   1  26 o 175.8659 9.587434  94.96128       8.651061  98.01354       17.56103  93.98319       9.941009  176.0638 16.67761 175.6681 9.462180 0.3956299      19.17487 
1 1 1 4   1  27 o 355.1209 15.72429  438.6829       27.92454  379.8650       54.97445  459.1364       32.41823  327.3256 28.08242 382.9162 14.15596 -55.59061      31.44859 
1 1 1 4   1  28 o 155.3365 9.532118  73.42294       7.561814  71.41162       8.639446  80.01035       15.63515  152.7343 9.458078 157.9387 16.55264 -5.204361      19.06424 
1 1 1 4   1  29 o 182.5191 7.629192  102.9026       8.212657  103.9162       12.72693  102.1793       10.75052  182.7893 11.64197 182.2490 9.863204 0.5403290      15.25838 
1 1 1 4   1  30 o 174.5828 7.036637  94.24774       7.346966  93.63041       10.36959  94.87000       10.41090  174.0010 9.964679 175.1646 9.937920 -1.163559      14.07327 
1 1 1 4   1  31 o 171.8903 11.24984  98.16164       10.55245  96.44698       19.02780  98.92324       12.68125  167.2163 19.02670 176.5643 12.00917 -9.347977      22.49968 
1 1 1 4   1  32 o 126.1425 7.537658  50.80466       5.597400  48.78144       8.590478  52.29740       7.378803  123.2258 11.65653 129.0593 9.559834 -5.833466      15.07532 
1 1 1 4   1  33 o 70.27409 9.901168  17.79685       3.993756  13.41620       6.099308  21.08470       5.284058  60.07289 16.48018 80.47530 10.97890 -20.40240      19.80234 
1 1 1 4   1  34 o 40.03160 9.747714  5.649978       2.834019  5.145227       4.215831  6.066132       3.827997  38.84824 14.08217 41.21497 13.48200 -2.366726      19.49543 
1 1 1 4   2  0  o 295.3506 11.70624  259.9985       19.98313  272.0651       33.12303  253.0933       25.05678  300.4666 18.43264 290.2345 14.43543 10.23212       23.41248 
1 1 1 4   2  1  o 383.1729 10.24042  441.1196       23.46472  449.4723       33.42720  433.0056       32.94627  386.7520 14.45177 379.5937 14.51246 7.158325       20.48085 
1 1 1 4   2  2  o 654.0713 15.62646  1294.391       61.12642  1292.287       86.55930  1296.484       86.33278  653.5246 22.14652 654.6179 22.05167 -1.093323      31.25291 
1 1 1 4   2  3  f 308.0909 9.213468  285.1657       16.97049  278.1658       24.09612  292.0549       23.90482  304.3167 13.23960 311.8651 12.81658 -7.548492      18.42694 
1 1 1 4   2  4  o 365.5174 11.02125  402.4199       24.02585  405.2892       32.84533  399.1177       35.23584  367.0151 14.96385 364.0198 16.18502 2.995300       22.04250 
1 1 1 4   2  5  o 345.8101 21.34557  329.9004       30.06986  423.0443       86.47135  317.0875       32.07145  367.3639 39.35767 324.2562 16.53804 43.10776       42.69114 
1 1 1 4   2  6  o 251.3748 9.225045  190.7022       13.80166  169.4142       19.53589  211.9146       19.50115  237.2386 13.76897 265.5111 12.28093 -28.27252      18.45009 
1 1 1 4   2  7  f 639.8735 44.70784  1396.268       102.3359  1394.948       108.4528  1406.996       309.0854  673.6389 26.91952 606.1081 85.26723 67.53076       89.41567 
1 1 1 4   2  8  o 351.2473 20.87284  375.2156       29.49917  372.7524       31.62985  391.6728       81.75694  351.4210 15.04954 351.0735 38.93859 0.3475647      41.74569 
1 1 1 4   2  9  o 188.0499 7.537364  107.7142       8.310125  97.77167       12.73936  115.0786       10.96403  180.2894 11.81493 195.8104 9.362421 -15.52098      15.07473 
1 1 1 4   2  10 f 411.6103 11.77833  512.8617       28.36472  514.9371       36.56273  509.7247       44.95195  413.1403 14.79772 410.0803 18.32877 3.060059       23.55666 
1 1 1 4   2  11 o 634.9201 19.19560  1238.493       72.87923  1218.922       103.2969  1257.891       102.8382  629.7504 27.42664 640.0898 26.86379 -10.33948      38.39119 
1 1 1 4   2  12 f 217.7046 8.074100  142.2973       10.39852  142.4920       15.92413  142.1526       13.73005  217.7676 12.22689 217.6416 10.54834 0.1259766      16.14820 
1 1 1 4   2  13 o 74.85989 7.279702  17.75084       2.995085  14.50509       4.837571  19.76837       3.813993  68.48156 12.26184 81.23821 7.850066 -12.75665      14.55940 
1 1 1 4   2  14 o 310.9564 10.09591  290.1425       18.67496  295.0332       27.99626  286.2218       25.06669  313.2386 14.94440 308.6743 13.57845 4.564362       20.19181 
1 1 1 4   2  15 o 97.71273 7.622193  28.59336       4.454279  28.59336       4.454279  0.000000       0.000000  97.71273 7.622193 ?        ?        ?              ?        
1 1 1 4   2  16 o 365.7714 11.00604  405.4950       23.43736  391.4693       37.37247  414.5869       30.08973  360.2079 17.34811 371.3349 13.54897 -11.12701      22.01208 
1 1 1 4   2  17 f 688.4323 15.62099  1441.559       63.76187  1430.520       84.67548  1456.015       96.90196  686.1837 20.63341 690.6808 23.45897 -4.497192      31.24197 
1 1 1 4   2  18 o 214.6584 12.07453  138.7367       15.50116  0.000000       0.000000  138.7367       15.50116  ?        ?        214.6584 12.07453 ?              ?        
1 1 1 4   2  19 o 171.8895 8.066805  89.24146       8.253343  78.93962       11.62807  99.70045       11.71641  161.7967 12.01687 181.9822 10.76513 -20.18549      16.13361 
1 1 1 4   2  20 o 285.2662 10.32623  245.1902       17.61726  245.1902       17.61726  0.000000       0.000000  285.2662 10.32623 ?        ?        ?              ?        
1 1 1 4   2  21 f 46.70876 12.36855  6.846407       3.509702  6.846407       3.509702  0.000000       0.000000  46.70876 12.36855 ?        ?        ?              ?        
1 1 1 4   2  22 o 320.3228 10.14242  310.7163       18.89290  326.6591       30.83508  301.1338       23.90571  326.0780 15.81165 314.5675 12.70696 11.51053       20.28485 
1 1 1 4   2  23 o 98.66104 6.597878  29.22534       3.877970  26.27877       5.239195  32.79589       5.767320  93.19377 9.400077 104.1283 9.261023 -10.93453      13.19576 
1 1 1 4   2  24 o 245.6577 12.21562  190.1583       17.16359  193.2941       21.50252  184.6522       28.49318  250.1770 14.37129 241.1384 19.75732 9.038635       24.43124 
1 1 1 4   2  25 o 374.6705 11.93933  442.8820       25.87819  436.7777       42.02772  446.6096       32.84248  370.1187 18.98666 379.2224 14.48091 -9.103699      23.87865 
1 1 1 4   2  26 o 502.1629 17.10157  846.7361       51.34443  871.9996       73.66589  822.8683       71.60207  509.4608 24.17739 494.8649 24.19316 14.59595       34.20314 
1 1 1 4   2  27 o 169.9648 7.183455  88.62383       7.008798  88.88786       8.777063  88.15916       11.64354  170.9020 8.587285 169.0276 11.51810 1.874313       14.36691 
1 1 1 4   2  28 o 150.5754 8.270247  68.23146       7.077145  77.02353       12.35680  63.93964       8.633381  156.8605 13.17182 144.2903 10.00455 12.57021       16.54049 
1 1 1 4   2  29 o 78.44525 11.38779  21.59939       5.036767  15.24471       8.265945  25.35228       6.352261  66.68158 19.49601 90.20892 11.77423 -23.52734      22.77558 
1 1 1 4   2  30 o 191.0701 8.991595  116.1153       9.704627  113.0104       16.52097  117.7512       11.99157  187.3228 14.74683 194.8175 10.29205 -7.494705      17.98319 
1 1 1 4   2  31 o 95.67982 12.03960  29.11881       6.889354  0.000000       0.000000  29.11881       6.889354  ?        ?        95.67982 12.03960 ?              ?        
1 1 1 4   2  32 o 33.34455 13.82912  1.724576       4.524053  1.724576       4.524053  0.000000       0.000000  33.34455 13.82912 ?        ?        ?              ?        
1 1 1 4   2  33 o 68.03432 18.45113  16.61320       8.884669  10.07200       9.964465  41.98243       19.62361  52.17557 20.93900 83.89306 30.38643 -31.71749      36.90226 
1 1 1 4   2  34 o 59.96988 9.565145  13.39808       3.508658  17.78742       4.846479  8.563823       5.086177  72.67236 11.15092 47.26739 15.54429 25.40497       19.13029 
1 1 1 4   3  0  o 537.7683 16.25512  877.3333       52.26493  854.8560       73.98339  899.7260       73.84435  530.7855 23.30606 544.7512 22.66589 -13.96576      32.51023 
1 1 1 4   3  1  f 340.9095 11.07016  349.9885       22.56109  339.1537       31.95297  360.7601       31.85964  335.6075 15.91964 346.2115 15.38697 -10.60406      22.14032 
1 1 1 4   3  2  o 437.6733 12.75746  579.4626       33.26531  595.8616       45.49916  560.6302       48.75827  444.5426 17.11369 430.8040 18.92441 13.73868       25.51493 
1 1 1 4   3  3  o 801.5663 60.06727  2340.554       173.3913  2251.134       502.9550  2352.615       184.7150  732.7183 114.7746 870.4144 35.48378 -137.6960      120.1345 
1 1 1 4   3  4  o 428.9138 27.78402  606.6890       44.01154  539.0873       128.2758  615.7088       46.85575  406.3036 52.78954 451.5239 17.35145 -45.22037      55.56805 
1 1 1 4   3  5  o 112.0801 6.744950  36.39128       4.112126  34.69651       4.837265  40.80725       7.808340  107.6069 7.516459 116.5533 11.20180 -8.946388      13.48990 
1 1 1 4   3  6  o 237.6684 15.19054  176.2144       15.24046  178.0767       16.55110  165.8334       39.07752  243.4166 11.36921 231.9202 28.17358 11.49640       30.38107 
1 1 1 4   3  7  o 282.2629 9.329864  240.0021       15.67056  239.5451       23.34684  240.3768       21.14014  281.9160 13.84721 282.6098 12.50761 -0.6938171     18.65973 
1 1 1 4   3  8  o 572.2235 18.06490  1006.542       60.84909  787.9274       83.84380  1249.825       88.44790  505.1492 27.75269 639.2979 23.13332 -134.1487      36.12980 
1 1 1 4   3  9  o 238.0946 8.426682  171.5951       11.90312  181.2963       16.14555  160.0440       17.61773  245.6171 10.99127 230.5720 12.77607 15.04509       16.85336 
1 1 1 4   3  10 o 166.3065 6.962727  82.58179       6.894736  78.72277       9.246108  87.41531       10.34791  161.9713 9.544969 170.6416 10.13962 -8.670303      13.92545 
1 1 1 4   3  11 o 520.4537 14.42556  821.2285       43.99992  820.7897       56.84212  821.8845       69.49950  521.0009 18.24254 519.9066 22.35167 1.094299       28.85113 
1 1 1 4   3  12 o 400.9455 11.45662  484.1631       26.92144  483.2206       34.76099  485.5758       42.55634  400.7611 14.50308 401.1299 17.73915 -0.3688049     22.91325 
1 1 1 4   3  13 o 122.5133 7.279465  44.51046       5.300449  51.97564       7.948875  38.53344       7.112586  131.6680 10.09437 113.3586 10.49124 18.30945       14.55893 
1 1 1 4   3  14 o 394.5810 12.81202  471.7169       30.03273  411.6588       42.64195  530.8310       42.30545  369.3183 19.30589 419.8437 16.84855 -50.52539      25.62403 
1 1 1 4   3  15 o 447.8247 13.49746  605.6896       36.01864  605.0016       53.22743  606.2708       48.92074  447.4012 19.89263 448.2483 18.24854 -0.8470764     26.99492 
1 1 1 4   3  16 o 472.1900 30.60800  690.2894       72.34772  675.5356       82.11992  741.4481       152.9180  468.6807 29.29713 475.6994 53.75014 -7.018677      61.21601 
1 1 1 4   3  17 o 619.4409 18.38652  1181.348       67.85873  1158.770       99.80316  1200.760       92.54121  613.1176 27.21788 625.7643 24.72738 -12.64679      36.77303 
1 1 1 4   3  18 o 208.6544 12.69621  127.0714       10.26035  125.4587       10.90596  139.4958       30.27036  204.4096 8.921059 212.8992 23.77373 -8.489563      25.39243 
1 1 1 4   3  19 o 195.3978 12.52325  115.3005       14.63468  115.3005       14.63468  0.000000       0.000000  195.3978 12.52325 ?        ?        ?              ?        
1 1 1 4   3  20 o 235.9701 7.972950  168.7540       10.72902  170.2348       13.33823  166.0394       18.05885  237.7942 9.378873 234.1459 12.89606 3.648361       15.94590 
1 1 1 4   3  21 o 149.7402 11.70770  72.25885       7.130379  73.65697       7.709620  63.98944       18.74990  156.4393 8.240256 143.0411 21.91755 13.39825       23.41539 
1 1 1 4   3  22 o 122.2503 6.596343  45.24634       4.717588  45.62882       6.086739  44.67089       7.465865  123.0315 8.272223 121.4692 10.27703 1.562233       13.19269 
1 1 1 4   3  23 o 280.8257 10.75653  245.9797       17.87024  214.5213       25.95822  274.3198       24.63809  262.7867 16.51678 298.8647 13.78434 -36.07806      21.51307 
1 1 1 4   3  24 o 159.1827 6.620360  77.31465       6.239508  80.45143       8.362797  73.37595       9.371013  163.0294 8.577075 155.3360 10.08714 7.693466       13.24072 
1 1 1 4   3  25 o 93.48808 7.908172  26.91477       4.360626  25.75204       6.658365  27.78801       5.770258  91.50897 12.16627 95.46720 10.10636 -3.958229      15.81634 
1 1 1 4   3  26 o 93.27509 9.168470  26.87388       4.856385  27.31091       8.293512  26.64584       5.990908  93.32934 14.85847 93.22084 10.74567 0.1084976      18.33694 
1 1 1 4   3  27 o 275.6371 8.726245  230.8165       13.82988  218.3600       17.13942  254.0619       23.41344  266.4152 10.75699 284.8590 13.74324 -18.44382      17.45249 
1 1 1 4   3  28 o 223.4807 12.98846  156.3468       17.35977  0.000000       0.000000  156.3468       17.35977  ?        ?        223.4807 12.98846 ?              ?        
1 1 1 4   3  29 o 250.3914 13.86801  198.7697       20.76730  0.000000       0.000000  198.7697       20.76730  ?        ?        250.3914 13.86801 ?              ?        
1 1 1 4   3  30 o 57.44767 15.40192  10.47001       7.013136  12.68300       7.880571  2.045094       15.37624  60.63358 19.30178 54.26176 24.00662 6.371819       30.80384 
1 1 1 4   3  31 o 49.70546 15.35128  2.853585       6.795908  1.570408       7.499059  8.749476       16.07453  40.34159 17.31614 59.06932 25.35347 -18.72773      30.70256 
1 1 1 4   3  32 o 83.65869 7.788616  23.11740       3.741697  25.77383       4.878455  19.32205       5.831220  90.62634 9.000809 76.69103 12.71360 13.93531       15.57723 
1 1 1 4   3  33 o 185.8743 8.401495  115.0473       9.303210  118.5134       13.84206  112.1916       12.56405  187.6728 12.33256 184.0759 11.41264 3.596832       16.80299 
1 1 1 4   3  34 o 79.82800 10.29758  21.22523       4.916279  21.22523       4.916279  0.000000       0.000000  79.82800 10.29758 ?        ?        ?              ?        
1 1 1 4   4  0  o 377.2133 11.96018  429.7842       26.97668  421.9247       38.25151  437.5615       38.05085  373.7378 17.11336 380.6888 16.71276 -6.950928      23.92035 
1 1 1 4   4  1  o 218.1974 11.48548  143.0304       14.98804  0.000000       0.000000  143.0304       14.98804  ?        ?        218.1974 11.48548 ?              ?        
1 1 1 4   4  2  o 129.6693 6.628538  50.41982       5.139389  51.43878       7.359552  49.44992       7.180154  130.9465 9.397471 128.3921 9.350807 2.554443       13.25708 
1 1 1 4   4  3  f 361.5432 16.43896  394.8348       35.54518  394.8348       35.54518  0.000000       0.000000  361.5432 16.43896 ?        ?        ?              ?        
1 1 1 4   4  4  o 374.5580 11.56493  425.1407       25.79750  439.5436       35.28543  408.6014       37.81180  381.6002 15.46111 367.5158 17.20303 14.08432       23.12985 
1 1 1 4   4  5  o 43.41683 5.778586  5.431598       1.119751  5.260353       1.224974  6.301878       2.761522  41.92150 4.885890 44.91216 10.47360 -2.990662      11.55717 
1 1 1 4   4  6  o 257.9742 8.624399  201.4363       13.20918  212.7253       17.96314  188.1445       19.49152  266.0054 11.29134 249.9429 13.03943 16.06256       17.24880 
1 1 1 4   4  7  o 314.1529 11.22588  300.7773       20.90213  326.6187       28.58886  271.0996       30.63752  329.0410 14.52782 299.2648 17.11795 29.77612       22.45177 
1 1 1 4   4  8  o 142.4015 7.078639  61.03093       6.013347  56.97181       8.594404  64.92391       8.416694  137.7268 10.43400 147.0761 9.568704 -9.349289      14.15728 
1 1 1 4   4  9  o 238.2107 8.786690  170.7281       12.51335  167.7690       17.83587  173.5965       17.56043  236.1547 12.62849 240.2667 12.22068 -4.112015      17.57338 
1 1 1 4   4  10 o 208.6558 7.737615  130.4856       9.614579  128.3361       12.96301  133.1140       14.33430  206.7835 10.48199 210.5281 11.38466 -3.744568      15.47523 
1 1 1 4   4  11 o 288.0754 9.967266  249.9875       17.14232  234.7410       24.36601  264.9297       24.12163  279.3058 14.58674 296.8450 13.58722 -17.53922      19.93453 
1 1 1 4   4  12 f 427.8840 12.99881  553.9004       33.13234  575.0950       45.44471  529.8516       48.40795  436.8412 17.39456 418.9268 19.32111 17.91437       25.99762 
1 1 1 4   4  13 o 263.4705 9.614871  209.5823       15.06119  185.7304       21.48359  232.6348       21.12053  248.5768 14.45106 278.3642 12.68660 -29.78738      19.22974 
1 1 1 4   4  14 o 236.6012 12.09249  168.0424       17.11114  0.000000       0.000000  168.0424       17.11114  ?        ?        236.6012 12.09249 ?              ?        
1 1 1 4   4  15 o 63.01422 9.802518  11.90921       3.694218  0.000000       0.000000  11.90921       3.694218  ?        ?        63.01422 9.802518 ?              ?        
1 1 1 4   4  16 o 280.8653 11.41694  237.0759       19.17759  237.0759       19.17759  0.000000       0.000000  280.8653 11.41694 ?        ?        ?              ?        
1 1 1 4   4  17 o 469.4520 27.90837  646.7849       46.23429  632.4214       48.51232  789.0385       152.6706  456.4531 17.77091 482.4509 52.91222 -25.99783      55.81674 
1 1 1 4   4  18 o 105.7506 7.368634  33.47989       4.589037  32.69439       5.957815  34.62576       7.195827  104.2864 9.552409 107.2149 11.22224 -2.928429      14.73727 
1 1 1 4   4  19 o 321.5965 9.490110  312.0334       17.39869  309.3617       21.52961  317.0628       29.53907  320.2210 11.24191 322.9720 15.29275 -2.751068      18.98022 
1 1 1 4   4  20 o 187.7531 6.703434  105.1258       7.421666  100.0171       9.620965  112.6333       11.66298  182.2747 8.825632 193.2314 10.09219 -10.95670      13.40687 
1 1 1 4   4  21 f 168.5280 8.173302  86.99802       8.010111  82.20514       12.72449  90.14398       10.30906  164.3443 12.94611 172.7117 9.980463 -8.367416      16.34660 
1 1 1 4   4  22 o 180.6846 6.800012  99.13135       7.230333  100.7701       9.465611  96.83578       11.20303  182.6852 8.663610 178.6840 10.48344 4.001266       13.60002 
1 1 1 4   4  23 o 34.20969 10.32889  -0.3977919     3.709932  2.120065       5.864252  -2.077953      4.790408  39.15636 15.93785 29.26301 13.14263 9.893358       20.65778 
1 1 1 4   4  24 o 228.5039 7.400699  157.8684       9.954594  152.1033       12.88026  166.4196       15.68689  223.7012 9.627420 233.3066 11.24252 -9.605377      14.80140 
1 1 1 4   4  25 o 275.9485 10.15970  238.5526       16.51145  229.0403       25.33739  245.5738       21.76831  270.0723 15.68684 281.8249 12.91514 -11.75259      20.31940 
1 1 1 4   4  26 o 135.6394 10.17234  56.33520       8.251884  0.000000       0.000000  56.33520       8.251884  ?        ?        135.6394 10.17234 ?              ?        
1 1 1 4   4  27 o 83.34476 8.859671  21.58063       4.405473  19.60038       6.102366  23.73606       6.366591  79.26821 12.87220 87.42130 12.17709 -8.153084      17.71934 
1 1 1 4   4  28 o 35.21960 15.61546  -1.359952      6.539883  -1.359952      6.539883  0.000000       0.000000  35.21960 15.61546 ?        ?        ?              ?        
1 1 1 4   4  29 o 138.9728 8.820392  59.24299       7.331011  59.24299       7.331011  0.000000       0.000000  138.9728 8.820392 ?        ?        ?              ?        
1 1 1 4   4  30 o 52.80816 10.32583  9.119087       3.287736  8.359928       4.144189  10.40829       5.400502  50.18156 13.50919 55.43475 15.62028 -5.253189      20.65166 
1 1 1 4   4  31 o 82.80341 8.951676  23.66706       4.003625  27.45490       5.126232  17.74317       6.410706  93.84644 9.133435 71.76037 15.39839 22.08607       17.90335 
1 1 1 4   4  32 o 65.82596 13.16280  16.07552       5.216830  18.53287       8.923765  14.79968       6.430037  68.20050 20.34045 63.45142 16.71238 4.749081       26.32560 
1 1 1 4   4  33 o 91.64189 11.79226  32.43181       5.851668  28.36801       9.920825  34.59995       7.246447  82.06473 20.32078 101.2191 11.97062 -19.15433      23.58452 
1 1 1 4   4  34 o 132.2417 8.469308  60.91310       6.695923  62.53967       9.625789  59.38807       9.320519  133.8813 12.02182 130.6021 11.93284 3.279251       16.93862 
1 1 1 4   5  0  o 331.0062 15.27866  330.7849       30.24598  330.7849       30.24598  0.000000       0.000000  331.0062 15.27866 ?        ?        ?              ?        
1 1 1 4   5  1  o 162.4991 10.07569  79.29352       9.792020  79.29352       9.792020  0.000000       0.000000  162.4991 10.07569 ?        ?        ?              ?        
1 1 1 4   5  2  o 262.5287 9.272688  208.4357       14.47044  182.4602       20.49042  234.2791       20.43827  246.0244 13.92599 279.0331 12.24735 -33.00862      18.54538 
1 1 1 4   5  3  o 446.7480 13.82111  606.4236       36.92640  602.9218       52.33225  609.8962       52.11208  445.4277 19.64472 448.0684 19.44678 -2.640656      27.64222 
1 1 1 4   5  4  o 216.0412 8.216438  140.5686       10.59802  131.9550       15.05298  149.0347       14.92359  209.4264 12.01835 222.6560 11.20708 -13.22964      16.43288 
1 1 1 4   5  5  o 250.5641 8.691998  187.6231       12.94381  219.8521       19.11432  160.3264       17.59103  270.3603 11.82142 230.7678 12.74588 39.59245       17.38400 
1 1 1 4   5  6  o 232.6273 7.822062  163.0700       10.84601  177.1190       15.26474  148.7459       15.41350  242.8298 10.51093 222.4248 11.58702 20.40504       15.64412 
1 1 1 4   5  7  o 326.2528 9.521399  319.2800       18.54005  300.8432       25.25896  340.8149       27.29887  316.0985 13.36124 336.4071 13.56854 -20.30862      19.04280 
1 1 1 4   5  8  o 580.9249 17.51799  1031.175       60.84666  1060.489       86.22524  1002.099       85.87617  589.3024 24.46526 572.5473 25.07928 16.75513       35.03597 
1 1 1 4   5  9  o 87.41798 6.896763  24.81641       3.312405  30.03903       4.252190  16.75593       5.282616  100.1465 7.099545 74.68946 11.82615 25.45705       13.79353 
1 1 1 4   5  10 o 766.3228 22.94401  1814.134       104.7812  1952.202       146.6201  1670.017       149.7970  797.3522 30.74659 735.2935 34.06403 62.05872       45.88803 
1 1 1 4   5  11 o 303.4037 10.37271  280.8071       18.53924  234.8437       26.95200  322.0860       25.54169  279.3207 16.13398 327.4867 13.04097 -48.16592      20.74541 
1 1 1 4   5  12 o 322.5287 15.06374  312.8205       29.05679  0.000000       0.000000  312.8205       29.05679  ?        ?        322.5287 15.06374 ?              ?        
1 1 1 4   5  13 o 191.4420 11.04158  109.9475       12.64197  0.000000       0.000000  109.9475       12.64197  ?        ?        191.4420 11.04158 ?              ?        
1 1 1 4   5  14 o 411.5781 25.93998  515.7601       44.22170  511.2478       47.65952  543.6957       118.5851  411.1230 19.38347 412.0333 48.12288 -0.9102478     51.87997 
1 1 1 4   5  15 o 136.4217 7.718729  58.39181       5.923199  47.65839       9.693595  64.78728       7.482587  125.8512 12.87897 146.9922 8.511600 -21.14095      15.43746 
1 1 1 4   5  16 o 206.4967 8.637095  128.1449       10.65643  134.8576       15.46856  122.0814       14.70162  211.6331 12.22137 201.3603 12.20802 10.27277       17.27419 
1 1 1 4   5  17 o 316.0945 11.11769  304.4738       20.83461  289.4980       31.13384  316.6192       28.03791  308.6941 16.86390 323.4950 14.49211 -14.80084      22.23539 
1 1 1 4   5  18 o 152.3070 9.954567  64.05749       7.760972  58.88564       8.767791  82.77662       16.68055  139.8135 10.48564 164.8005 16.92410 -24.98703      19.90913 
1 1 1 4   5  19 o 208.1342 7.497700  130.6060       9.282333  129.6079       12.47315  131.8449       13.89627  207.3380 10.05891 208.9303 11.12117 -1.592239      14.99540 
1 1 1 4   5  20 o 173.5776 8.348563  92.41271       8.411824  86.59958       13.39280  96.20000       10.81011  168.7029 13.27402 178.4523 10.12889 -9.749390      16.69713 
1 1 1 4   5  21 o 129.2593 6.364952  50.34761       4.883644  42.39807       6.728487  59.19793       7.099468  118.4270 9.499931 140.0916 8.473591 -21.66460      12.72990 
1 1 1 4   5  22 o 407.4229 11.31317  515.6890       26.68225  518.7703       33.84721  510.6309       43.36656  410.9164 13.77283 403.9293 17.95161 6.987122       22.62633 
1 1 1 4   5  23 o 72.92934 9.566878  15.72609       3.726718  19.11127       7.081603  14.42951       4.382684  77.04416 15.89644 68.81452 10.64912 8.229637       19.13376 
1 1 1 4   5  24 o 42.27714 15.12020  4.885272       4.841277  0.000000       0.000000  4.885272       4.841277  ?        ?        42.27714 15.12020 ?              ?        
1 1 1 4   5  25 o 105.7868 7.802483  35.52995       4.723158  29.38080       7.447853  39.66648       6.108595  97.39548 12.78633 114.1782 8.945652 -16.78268      15.60497 
1 1 1 4   5  26 o 91.51122 9.489651  25.59910       5.193629  25.59910       5.193629  0.000000       0.000000  91.51122 9.489651 ?        ?        ?              ?        
1 1 1 4   5  27 o 36.91529 10.51192  1.305276       3.423667  5.298530       6.076777  -0.5517202     4.143957  44.87437 16.79398 28.95621 12.64770 15.91816       21.02384 
1 1 1 4   5  28 o 47.31225 9.597152  6.560047       2.989336  3.430737       3.881321  11.12296       4.686801  36.37009 13.45892 58.25441 13.68498 -21.88432      19.19430 
1 1 1 4   5  29 o 66.15947 9.319498  14.07333       3.474196  13.26287       4.399935  15.41533       5.661806  64.08721 11.91831 68.23172 14.33060 -4.144508      18.63900 
1 1 1 4   5  30 o 93.32005 7.066749  27.26768       3.921533  27.93561       5.315903  26.47022       5.808555  94.81575 9.374546 91.82436 10.57703 2.991394       14.13350 
1 1 1 4   5  31 o 121.2205 7.339625  44.37704       5.142126  38.30290       6.353625  55.90918       8.754554  110.2781 9.633540 132.1628 11.07589 -21.88467      14.67925 
1 1 1 4   5  32 o 49.17234 10.11809  8.098386       3.159338  5.757722       4.035941  11.80247       5.077100  41.15908 13.85547 57.18560 14.74887 -16.02652      20.23619 
1 1 1 4   5  33 o 27.64388 9.195202  -3.245764      3.327845  0.3463729E-03  6.472925  -4.412030      3.879875  33.64263 15.17794 21.64513 10.38447 11.99750       18.39040 
1 1 1 4   6  0  o 176.6222 7.299630  93.64391       7.707896  97.22249       11.03071  90.22932       10.77501  179.9233 10.25108 173.3211 10.39489 6.602188       14.59926 
1 1 1 4   6  1  f 211.5467 8.053576  134.7125       10.17209  126.2381       14.42661  143.0910       14.34476  204.8833 11.77366 218.2102 10.99188 -13.32689      16.10715 
1 1 1 4   6  2  o 257.9691 9.067066  200.3412       13.98704  198.6177       19.88404  202.0293       19.67888  256.8546 12.94407 259.0836 12.70030 -2.229034      18.13413 
1 1 1 4   6  3  o 299.7287 10.04386  270.7648       18.00290  275.4671       25.55905  266.1348       25.36198  302.3225 14.13605 297.1349 14.27195 5.187653       20.08771 
1 1 1 4   6  4  o 39.99820 7.988467  4.926888       1.997645  5.302314       2.844036  4.561297       2.806531  41.33664 11.21778 38.65976 11.37646 2.676880       15.97693 
1 1 1 4   6  5  o 193.0608 7.435512  111.0217       8.548409  98.75973       11.55018  125.8738       12.71167  181.3566 10.64901 204.7650 10.38008 -23.40843      14.87102 
1 1 1 4   6  6  o 473.8055 14.57331  681.2195       41.27872  660.8507       58.49092  701.4304       58.26360  466.6318 20.95886 480.9791 20.25465 -14.34726      29.14661 
1 1 1 4   6  7  o 284.4007 9.572142  242.2534       16.21743  274.5565       23.70851  213.8474       22.23242  302.1946 13.11811 266.6068 13.94342 35.58780       19.14428 
1 1 1 4   6  8  o 75.81549 7.542039  17.13210       3.394136  18.12813       5.181094  16.38330       4.492321  77.72187 11.14633 73.90910 10.16311 3.812767       15.08408 
1 1 1 4   6  9  o 443.8594 13.73432  594.8897       36.45060  611.4147       51.73014  578.5942       51.36960  450.0262 19.22028 437.6927 19.62414 12.33347       27.46863 
1 1 1 4   6  10 o 584.8079 24.78818  1038.278       86.69702  0.000000       0.000000  1038.278       86.69702  ?        ?        584.8079 24.78818 ?              ?        
1 1 1 4   6  11 o 542.3362 16.38541  891.7887       53.09803  938.5640       75.31483  845.5632       74.87104  556.6509 22.62305 528.0215 23.70915 28.62946       32.77082 
1 1 1 4   6  12 o 441.5939 19.52207  589.2171       51.55790  589.2171       51.55790  0.000000       0.000000  441.5939 19.52207 ?        ?        ?              ?        
1 1 1 4   6  13 o 755.5159 21.22078  1756.200       95.65697  1754.820       140.0953  1757.406       130.9283  754.4936 31.04715 756.5381 28.93719 -2.044556      42.44156 
1 1 1 4   6  14 o 251.5966 8.742846  191.4418       13.01219  182.8007       19.66142  198.1763       17.35724  246.3952 13.34247 256.7980 11.30167 -10.40276      17.48569 
1 1 1 4   6  15 o 337.9636 10.71730  347.0502       21.48680  328.7575       31.98582  362.0935       29.00610  329.5405 16.22939 346.3867 14.00173 -16.84616      21.43459 
1 1 1 4   6  16 o 147.0416 7.598831  65.98847       6.535759  60.13554       10.10340  70.20014       8.570523  141.2426 11.96067 152.8406 9.376100 -11.59804      15.19766 
1 1 1 4   6  17 o 251.5823 9.165516  191.9707       13.63896  187.2550       20.74495  195.5609       18.10104  248.6318 13.95113 254.5328 11.89086 -5.901016      18.33103 
1 1 1 4   6  18 o 96.30110 8.027225  27.65831       4.593342  24.33235       6.115887  31.96206       6.957036  89.74120 11.39518 102.8610 11.30908 -13.11980      16.05445 
1 1 1 4   6  19 o 144.6353 9.336974  60.34384       6.779574  57.76696       7.649111  69.78411       14.64051  138.4184 9.239978 150.8523 16.22773 -12.43399      18.67395 
1 1 1 4   6  20 o 31.24395 8.595830  1.245901       2.028428  3.730198       4.200922  0.4905974      2.316347  38.48710 14.04101 24.00079 9.919836 14.48631       17.19166 
1 1 1 4   6  21 o 167.0965 7.409722  83.44267       7.326941  76.08698       9.555126  93.94032       11.41486  158.3918 10.08689 175.8012 10.85682 -17.40939      14.81944 
1 1 1 4   6  22 o 173.5789 9.548856  92.89052       9.569989  92.20485       15.67178  93.29823       12.08485  172.4032 15.19941 174.7545 11.56289 -2.351334      19.09771 
1 1 1 4   6  23 o 172.5803 7.786070  90.85760       7.861881  92.05283       12.51080  90.07758       10.10675  173.1297 12.08279 172.0310 9.823326 1.098694       15.57214 
1 1 1 4   6  24 o 90.79142 9.476357  25.11518       5.145559  25.11518       5.145559  0.000000       0.000000  90.79142 9.476357 ?        ?        ?              ?        
1 1 1 4   6  25 o 139.4139 8.617381  59.53871       7.137829  65.71429       10.88342  54.87744       9.455377  145.5669 12.50134 133.2609 11.86396 12.30600       17.23476 
1 1 1 4   6  26 o 217.1473 9.431567  147.6476       12.19542  147.6374       18.08794  147.6560       16.51329  216.6754 13.95832 217.6191 12.68791 -0.9436951     18.86313 
1 1 1 4   6  27 o 78.19531 6.459399  18.55363       3.002030  20.31972       4.566501  17.20942       3.983906  81.39027 9.381338 75.00035 8.881769 6.389915       12.91880 
1 1 1 4   6  28 o 195.0613 7.013279  117.0642       8.094295  114.3553       10.64635  120.7751       12.46070  192.8145 9.232403 197.3082 10.55969 -4.493713      14.02656 
1 1 1 4   6  29 o 84.26212 6.979352  22.05858       3.514931  23.16762       5.025755  20.99670       4.917731  86.37997 9.728413 82.14427 10.01016 4.235703       13.95870 
1 1 1 4   6  30 o 92.58456 12.18164  30.12587       5.912286  28.99667       10.97819  30.58717       7.016762  87.56707 21.19129 97.60207 12.02075 -10.03500      24.36328 
1 1 1 4   6  31 f 123.5142 10.40567  54.21284       7.208520  42.81498       11.40812  61.78826       9.300485  109.0206 17.49682 138.0078 11.26823 -28.98719      20.81134 
1 1 1 4   6  32 o 39.64207 11.02630  4.682837       3.343718  4.324908       7.587578  4.769100       3.724916  41.47174 17.59819 37.81239 13.28987 3.659355       22.05259 
1 1 1 4   6  33 o 26.29436 11.51743  0.2570137      3.457951  0.000000       0.000000  0.2570137      3.457951  ?        ?        26.29436 11.51743 ?              ?        
1 1 1 4   7  0  o 303.4843 10.06274  277.3061       18.26124  276.6862       26.04135  277.9058       25.61452  303.1312 14.36437 303.8373 14.09609 -0.7061462     20.12548 
1 1 1 4   7  1  o 378.6597 11.99264  433.1024       27.14476  420.6596       38.59049  445.2881       38.18962  373.2030 17.28976 384.1163 16.62403 -10.91333      23.98529 
1 1 1 4   7  2  o 245.9719 8.804344  182.0114       12.93938  175.5873       18.47174  188.2008       18.13110  241.6730 12.78008 250.2707 12.11345 -8.597687      17.60869 
1 1 1 4   7  3  o 282.7017 9.644734  240.4306       16.30309  238.5659       23.24608  242.2355       22.87063  281.6029 13.80277 283.8005 13.47469 -2.197571      19.28947 
1 1 1 4   7  4  o 748.1667 22.22701  1724.711       99.32206  1828.817       140.7059  1621.321       140.2206  771.3149 30.50241 725.0186 32.33824 46.29639       44.45401 
1 1 1 4   7  5  o 358.7540 11.51710  387.7989       24.70891  387.6889       35.15583  387.9064       34.73532  358.6868 16.38836 358.8211 16.18628 -0.1342773     23.03419 
1 1 1 4   7  6  o 426.4268 13.25229  548.7720       33.79596  555.4899       47.99210  542.1635       47.59971  429.0233 18.70435 423.8304 18.77872 5.192932       26.50458 
1 1 1 4   7  7  o 572.2800 24.25793  993.8979       83.02495  0.000000       0.000000  993.8979       83.02495  ?        ?        572.2800 24.25793 ?              ?        
1 1 1 4   7  8  o 407.9435 18.03903  501.6571       44.01083  0.000000       0.000000  501.6571       44.01083  ?        ?        407.9435 18.03903 ?              ?        
1 1 1 4   7  9  o 604.5029 22.60222  1106.831       81.71387  1106.831       81.71387  0.000000       0.000000  604.5029 22.60222 ?        ?        ?              ?        
1 1 1 4   7  10 o 584.4623 22.14456  1034.942       77.40515  1034.942       77.40515  0.000000       0.000000  584.4623 22.14456 ?        ?        ?              ?        
1 1 1 4   7  11 o 418.7121 12.63458  529.0961       31.57796  525.6262       43.27114  533.0494       46.18732  417.3618 17.33562 420.0624 18.38496 -2.700562      25.26916 
1 1 1 4   7  12 o 348.3661 11.50925  366.8594       23.94018  345.9454       34.05294  387.2979       33.66348  338.4232 16.82474 358.3091 15.70923 -19.88593      23.01850 
1 1 1 4   7  13 o 311.6235 10.59790  293.0308       19.74283  305.3809       28.21329  281.1803       27.63680  318.0855 14.83077 305.1616 15.14299 12.92386       21.19580 
1 1 1 4   7  14 o 189.6009 8.258224  107.7389       9.264071  87.46846       12.65026  131.1826       13.60446  170.3717 12.41526 208.8301 10.89286 -38.45840      16.51645 
1 1 1 4   7  15 o 265.0279 9.645997  213.9224       15.16732  230.6145       20.75562  194.7939       22.21872  276.4252 12.55485 253.6306 14.64775 22.79468       19.29199 
1 1 1 4   7  16 o 254.5531 9.305365  198.3908       13.99497  221.3457       19.18768  172.2985       20.45699  270.7573 11.84939 238.3490 14.35100 32.40834       18.61073 
1 1 1 4   7  17 o 175.4490 7.748125  93.00886       8.073434  93.41722       10.81412  92.49467       12.13478  175.9877 10.27454 174.9103 11.60032 1.077362       15.49625 
1 1 1 4   7  18 o 198.5252 8.031764  117.4936       9.285102  127.3480       15.20040  111.6279       11.72732  204.8216 12.40889 192.2287 10.20080 12.59283       16.06353 
1 1 1 4   7  19 o 282.1074 8.613194  242.2090       14.49134  243.0432       19.79224  241.2450       21.27578  282.8182 11.70149 281.3966 12.64213 1.421600       17.22639 
1 1 1 4   7  20 o 82.31445 10.53028  20.57396       5.183969  0.000000       0.000000  20.57396       5.183969  ?        ?        82.31445 10.53028 ?              ?        
1 1 1 4   7  21 o 103.4634 7.146864  34.05122       4.209268  25.63095       6.476056  40.21065       5.538827  91.56035 11.82652 115.3665 8.027712 -23.80617      14.29373 
1 1 1 4   7  22 o 101.3437 14.00854  31.81135       8.490545  31.81135       8.490545  0.000000       0.000000  101.3437 14.00854 ?        ?        ?              ?        
1 1 1 4   7  23 o 37.97636 7.969158  2.151467       2.258588  9.326805       3.947166  -1.341551      2.754004  53.95840 12.48002 21.99431 9.913581 31.96409       15.93832 
1 1 1 4   7  24 o 44.44077 10.97244  5.032228       4.062814  -1.241402      6.357294  9.363510       5.282275  35.10660 15.48886 53.77493 15.54584 -18.66832      21.94488 
1 1 1 4   7  25 o 65.56686 11.58755  14.97029       4.571883  10.32592       7.454370  17.77068       5.788382  56.78991 18.82519 74.34380 13.51656 -17.55389      23.17510 
1 1 1 4   7  26 o 40.23819 8.941905  4.457094       2.170128  6.684149       4.284753  3.688708       2.516809  45.83253 14.18254 34.64385 10.89432 11.18868       17.88381 
1 1 1 4   7  27 o 209.9080 7.669642  130.6504       9.275353  115.5419       11.42294  159.8916       15.89152  193.5539 9.868015 226.2621 11.74376 -32.70824      15.33928 
1 1 1 4   7  28 o 235.8018 9.678597  179.8767       13.26313  169.4481       20.97338  186.8263       17.12124  227.9815 15.38235 243.6221 11.75093 -15.64059      19.35719 
1 1 1 4   7  29 o 32.30103 8.656384  1.776324       2.741706  4.974495       3.300781  -5.340032      4.923734  39.37238 12.48743 25.22968 11.99150 14.14271       17.31277 
1 1 1 4   7  30 o 156.3893 9.537603  77.33852       8.697777  101.3162       14.35103  63.41731       10.93498  174.3029 13.76677 138.4758 13.20377 35.82712       19.07521 
1 1 1 4   7  31 o 34.06479 14.17121  2.226804       4.771523  0.000000       0.000000  2.226804       4.771523  ?        ?        34.06479 14.17121 ?              ?        
1 1 1 4   7  32 o 37.53201 10.17381  4.553406       3.159636  4.543145       4.072144  4.568928       5.008636  37.02485 13.76900 38.03917 14.98134 -1.014324      20.34763 
1 1 1 4   8  0  o 484.4407 20.89343  709.6335       60.53362  709.6335       60.53362  0.000000       0.000000  484.4407 20.89343 ?        ?        ?              ?        
1 1 1 4   8  1  o 331.3108 10.72756  330.0611       21.24778  343.2443       30.31758  317.3351       29.78723  337.8316 15.00541 324.7899 15.33491 13.04163       21.45511 
1 1 1 4   8  2  o 608.7892 18.23197  1127.448       66.34039  1085.969       94.03589  1168.547       93.60455  597.4255 26.31865 620.1530 25.23782 -22.72748      36.46394 
1 1 1 4   8  3  o 601.6451 17.91594  1099.960       64.42678  1147.673       91.40182  1052.844       90.82735  614.7922 24.85880 588.4981 25.80627 26.29413       35.83188 
1 1 1 4   8  4  o 76.09438 8.031991  17.54459       3.383897  10.67379       4.518334  26.32089       5.106584  58.46595 13.23071 93.72281 9.110431 -35.25686      16.06398 
1 1 1 4   8  5  o 551.3237 23.38056  921.2753       77.09174  0.000000       0.000000  921.2753       77.09174  ?        ?        551.3237 23.38056 ?              ?        
1 1 1 4   8  6  o 490.2944 14.93400  726.9016       43.78919  733.6273       62.19276  720.2895       61.66515  492.5452 21.11288 488.0436 21.12685 4.501526       29.86800 
1 1 1 4   8  7  o 457.5238 20.10286  632.6033       55.00699  632.6033       55.00699  0.000000       0.000000  457.5238 20.10286 ?        ?        ?              ?        
1 1 1 4   8  8  o 391.5349 12.56531  463.9083       29.28423  412.4146       41.41428  515.4013       41.41402  369.5444 18.73860 413.5254 16.74553 -43.98099      25.13062 
1 1 1 4   8  9  o 341.4297 10.17594  349.9331       20.74752  334.0641       28.40342  368.0865       30.37894  333.1739 14.25455 349.6856 14.52608 -16.51178      20.35188 
1 1 1 4   8  10 o 309.2564 10.32313  287.3947       19.00237  328.6457       27.63108  250.3773       26.17482  330.3512 13.98543 288.1616 15.18803 42.18954       20.64627 
1 1 1 4   8  11 o 458.6088 14.09249  636.9180       38.56617  583.2157       52.85331  698.0715       56.40098  437.9177 20.18057 479.3000 19.67583 -41.38226      28.18499 
1 1 1 4   8  12 o 357.5817 11.94056  389.5510       25.31093  329.8067       35.69508  449.9695       35.89589  329.5009 18.11362 385.6624 15.56292 -56.16144      23.88112 
1 1 1 4   8  13 o 470.1834 14.86731  678.0513       41.70708  687.5220       57.29818  667.3787       60.82514  474.1116 20.20757 466.2553 21.81288 7.856262       29.73462 
1 1 1 4   8  14 o 112.4923 7.246891  37.94773       4.728868  37.49116       5.981641  38.70865       7.722115  111.6829 8.955446 113.3016 11.39604 -1.618652      14.49378 
1 1 1 4   8  15 o 319.4861 10.99234  311.3378       20.95958  293.9845       29.98912  327.9087       29.30534  310.5426 16.14717 328.4295 14.91964 -17.88696      21.98469 
1 1 1 4   8  16 o 63.64612 10.08606  13.51669       3.761484  16.41902       4.756013  8.668984       6.146637  73.72505 10.78653 53.56719 17.04598 20.15786       20.17212 
1 1 1 4   8  17 o 143.2046 8.399974  62.27269       7.162517  61.66712       10.60845  62.78000       9.709761  142.4623 12.45105 143.9468 11.27873 -1.484558      16.79995 
1 1 1 4   8  18 o 115.4977 14.12102  45.88767       7.424529  36.90270       16.21273  48.27194       8.351731  104.8868 25.98057 126.1086 11.07351 -21.22182      28.24204 
1 1 1 4   8  19 o 69.71052 16.91507  15.69876       6.980399  15.69876       6.980399  0.000000       0.000000  69.71052 16.91507 ?        ?        ?              ?        
1 1 1 4   8  20 o 234.1526 13.70553  168.9682       19.19293  168.9682       19.19293  0.000000       0.000000  234.1526 13.70553 ?        ?        ?              ?        
1 1 1 4   8  21 o 240.7758 13.20592  178.9211       19.01638  178.9211       19.01638  0.000000       0.000000  240.7758 13.20592 ?        ?        ?              ?        
1 1 1 4   8  22 o 317.4978 10.15068  312.6154       19.01427  304.1684       24.80098  324.6603       29.61555  313.2969 13.23630 321.6987 15.39303 -8.401825      20.30135 
1 1 1 4   8  23 o 172.2906 8.921700  93.03085       8.976816  86.85024       14.01363  97.33189       11.69019  166.6422 14.06110 177.9391 10.98509 -11.29697      17.84340 
1 1 1 4   8  24 o 164.4981 7.686493  81.72897       7.237984  89.10787       12.35875  77.87678       8.929615  169.4070 12.19823 159.5892 9.355843 9.817841       15.37299 
1 1 1 4   8  25 o 53.54619 8.586353  9.745561       2.542490  7.266785       4.731874  10.75165       3.014629  47.73303 14.92621 59.35935 8.491774 -11.62632      17.17271 
1 1 1 4   8  26 o 126.5062 6.294104  48.94575       4.755307  52.67524       6.895900  45.56430       6.566242  131.1280 8.793247 121.8845 9.007874 9.243515       12.58821 
1 1 1 4   8  27 o 226.5448 8.237216  159.4575       10.83396  154.1209       13.67738  168.4447       17.74947  222.7201 10.26827 230.3695 12.88292 -7.649338      16.47443 
1 1 1 4   8  28 f 103.3617 9.932302  34.34368       6.004416  37.03360       9.671179  32.65645       7.659435  105.8352 15.27929 100.8883 12.69433 4.946884       19.86460 
1 1 1 4   8  29 o 39.89419 9.096780  4.713659       2.997841  -1.516295      4.774962  8.766944       3.851511  28.88370 13.03304 50.90468 12.69431 -22.02099      18.19356 
1 1 1 4   8  30 o 56.49313 10.41391  11.61110       3.498755  12.10809       4.398018  10.75437       5.774340  59.20525 12.79421 53.78102 16.43491 5.424221       20.82782 
1 1 1 4   8  31 o 31.13498 14.96833  -6.858855      8.155177  -6.858855      8.155177  0.000000       0.000000  31.13498 14.96833 ?        ?        ?              ?        
1 1 1 4   9  0  o 326.3458 10.62625  320.1937       20.69689  349.1175       29.69171  292.8573       28.86542  340.7311 14.57059 311.9604 15.47148 28.77069       21.25250 
1 1 1 4   9  1  o 262.1389 13.21792  206.4390       20.72243  206.4390       20.72243  0.000000       0.000000  262.1389 13.21792 ?        ?        ?              ?        
1 1 1 4   9  2  o 786.4070 32.92919  1903.381       154.8727  0.000000       0.000000  1903.381       154.8727  ?        ?        786.4070 32.92919 ?              ?        
1 1 1 4   9  3  f 422.8478 18.50643  539.7310       46.80077  0.000000       0.000000  539.7310       46.80077  ?        ?        422.8478 18.50643 ?              ?        
1 1 1 4   9  4  o 510.0587 22.00597  788.8115       67.12850  788.8115       67.12850  0.000000       0.000000  510.0587 22.00597 ?        ?        ?              ?        
1 1 1 4   9  5  o 353.3245 16.30740  376.3403       34.45916  376.3403       34.45916  0.000000       0.000000  353.3245 16.30740 ?        ?        ?              ?        
1 1 1 4   9  6  o 210.1086 8.320572  132.3271       10.43692  143.9578       15.11731  121.7345       14.42696  218.9290 11.54582 201.2883 11.98422 17.64063       16.64114 
1 1 1 4   9  7  o 353.3411 11.47233  376.7804       24.23604  390.0032       34.60151  364.0453       33.95745  359.4512 16.09566 347.2310 16.35198 12.22021       22.94466 
1 1 1 4   9  8  o 161.7117 7.973898  78.96770       7.673466  73.52049       11.16377  83.84608       10.56483  156.3508 11.93890 167.0726 10.57330 -10.72188      15.94780 
1 1 1 4   9  9  o 272.5849 9.603870  223.9851       15.62080  204.2254       21.81972  244.7596       22.37295  260.1812 14.02255 284.9887 13.12651 -24.80750      19.20774 
1 1 1 4   9  10 o 327.2008 11.12281  325.3595       21.59486  277.0686       30.35560  374.8403       30.72729  302.2437 16.79327 352.1580 14.58950 -49.91434      22.24562 
1 1 1 4   9  11 o 182.1231 8.056754  99.33784       8.725558  85.46074       11.89601  115.4979       12.83729  168.3855 11.81273 195.8607 10.95922 -27.47517      16.11351 
1 1 1 4   9  12 o 236.5339 9.099354  168.9657       12.86615  173.0260       18.54413  165.1969       17.86580  239.2541 12.95988 233.8138 12.77633 5.440353       18.19871 
1 1 1 4   9  13 o 154.7885 7.908233  73.64427       7.177804  82.35381       9.654820  62.88216       10.73236  165.3779 9.761588 144.1992 12.44476 21.17873       15.81647 
1 1 1 4   9  14 o 216.1610 8.800974  141.3966       11.35475  139.2739       15.52232  143.8398       16.65337  214.4942 12.10026 217.8279 12.78328 -3.333664      17.60195 
1 1 1 4   9  15 o 40.28533 15.63484  3.223190       5.390345  0.000000       0.000000  3.223190       5.390345  ?        ?        40.28533 15.63484 ?              ?        
1 1 1 4   9  16 o 123.9965 9.352708  46.96855       6.709258  46.58889       10.94109  47.19735       8.493646  123.2803 14.83955 124.7127 11.38773 -1.432434      18.70542 
1 1 1 4   9  17 o 213.1033 12.25580  138.4954       15.61990  138.4954       15.61990  0.000000       0.000000  213.1033 12.25580 ?        ?        ?              ?        
1 1 1 4   9  18 o 76.93974 9.652784  18.40162       4.325600  15.76646       5.928221  21.40205       6.325755  70.28292 14.58143 83.59656 12.65254 -13.31364      19.30557 
1 1 1 4   9  19 o 153.5847 7.867291  71.61184       7.176267  60.66822       9.791111  84.31458       10.54873  140.8319 11.62478 166.3376 10.60385 -25.50572      15.73458 
1 1 1 4   9  20 o 171.6723 8.503786  90.27864       8.712450  94.63551       12.83843  86.55933       11.86195  175.4188 12.23741 167.9259 11.81115 7.492889       17.00757 
1 1 1 4   9  21 o 77.04668 10.74347  19.29698       4.747487  17.13484       7.419966  20.79561       6.177443  72.06950 17.41004 82.02385 12.59280 -9.954346      21.48693 
1 1 1 4   9  22 o 147.4430 9.683210  66.44575       8.538660  66.44575       8.538660  0.000000       0.000000  147.4430 9.683210 ?        ?        ?              ?        
1 1 1 4   9  23 o 104.6438 9.161082  33.09173       5.639016  40.94326       9.005518  28.02757       7.232440  114.4617 13.15534 94.82582 12.75299 19.63590       18.32216 
1 1 1 4   9  24 o 148.7868 7.655828  68.36958       6.686265  68.21079       8.668365  68.60284       10.50602  149.0379 9.725100 148.5357 11.82663 0.5022430      15.31166 
1 1 1 4   9  25 o 96.49906 10.48254  31.04666       5.667660  24.93295       8.627920  35.68732       7.516991  86.07436 17.35954 106.9238 11.75502 -20.84941      20.96507 
1 1 1 4   9  26 o 68.58136 10.44054  15.82014       4.081810  16.46061       5.248576  14.83991       6.493108  71.16550 12.80251 65.99722 16.49590 5.168274       20.88107 
1 1 1 4   9  27 o 159.4993 11.85821  80.86539       11.31160  0.000000       0.000000  80.86539       11.31160  ?        ?        159.4993 11.85821 ?              ?        
1 1 1 4   9  28 f 47.77713 18.29533  7.059057       7.309673  7.059057       7.309673  0.000000       0.000000  47.77713 18.29533 ?        ?        ?              ?        
1 1 1 4   9  29 o 82.77261 9.150652  21.81044       4.223188  14.26574       5.369078  34.05263       6.839244  63.40563 14.47703 102.1396 11.19613 -38.73395      18.30130 
1 1 1 4   9  30 o 41.59675 11.63794  5.674707       4.225149  4.236592       7.380480  6.375782       5.153115  40.75790 17.32799 42.43560 15.54051 -1.677692      23.27588 
1 1 1 4   9  31 f 78.92880 12.14491  25.05713       5.442824  27.35912       8.840970  23.65215       6.906873  79.55412 18.86763 78.30348 15.29731 1.250633       24.28982 
1 1 1 4   10 0  o 398.2679 12.34622  479.8286       29.40161  467.0873       41.40345  492.7898       41.75915  392.8924 17.62044 403.6435 17.29846 -10.75107      24.69244 
1 1 1 4   10 1  o 666.3813 28.38811  1369.303       113.1373  1369.303       113.1373  0.000000       0.000000  666.3813 28.38811 ?        ?        ?              ?        
1 1 1 4   10 2  o 437.5561 19.35996  581.0077       50.66227  581.0077       50.66227  0.000000       0.000000  437.5561 19.35996 ?        ?        ?              ?        
1 1 1 4   10 3  o 158.1884 7.507216  75.10286       7.078489  76.02231       10.47597  74.33042       9.602016  159.0508 11.01317 157.3260 10.20506 1.724792       15.01443 
1 1 1 4   10 4  o 245.2133 9.204806  182.6853       13.37157  157.6448       19.21731  206.1870       18.61747  228.6354 14.05409 261.7912 11.89102 -33.15576      18.40961 
1 1 1 4   10 5  o 83.26741 8.775652  22.21754       4.021999  17.23042       6.345452  25.56664       5.199979  74.25645 14.80774 92.27838 9.422266 -18.02193      17.55130 
1 1 1 4   10 6  o 346.4870 11.25137  362.9233       23.28035  391.8579       33.55207  336.0601       32.32877  359.8711 15.58928 333.1029 16.22798 26.76816       22.50274 
1 1 1 4   10 7  o 100.5654 8.046169  30.16564       4.755861  23.08986       6.412767  38.81402       7.089667  87.52691 12.25061 113.6040 10.43485 -26.07706      16.09234 
1 1 1 4   10 8  o 204.6721 8.424055  126.7167       10.26756  120.5062       14.99843  132.1943       14.08557  199.8458 12.54886 209.4983 11.24210 -9.652512      16.84811 
1 1 1 4   10 9  o 219.9662 8.765150  146.1056       11.52209  145.3256       16.59631  146.8314       16.00895  219.3558 12.65074 220.5766 12.13549 -1.220764      17.53030 
1 1 1 4   10 10 o 62.82778 11.42806  12.62398       4.347463  10.34861       6.502155  14.46359       5.846465  57.90380 17.38377 67.75176 14.83938 -9.847961      22.85612 
1 1 1 4   10 11 o 204.1600 8.604701  126.0233       10.49294  126.7687       15.24842  125.3529       14.46137  204.6782 12.45681 203.6418 11.87398 1.036377       17.20940 
1 1 1 4   10 12 o 259.9182 9.311107  206.0803       14.39202  226.9015       20.12434  184.2834       20.59046  273.6707 12.29552 246.1657 13.98596 27.50504       18.62221 
1 1 1 4   10 13 o 209.8544 13.52881  138.1191       13.66643  133.4386       29.78420  139.3674       15.38121  205.3466 24.25226 214.3623 11.99764 -9.015762      27.05763 
1 1 1 4   10 14 o 235.5053 11.63224  168.3895       16.38364  168.3895       16.38364  0.000000       0.000000  235.5053 11.63224 ?        ?        ?              ?        
1 1 1 4   10 15 o 64.04108 18.11582  13.14245       7.249278  13.14245       7.249278  0.000000       0.000000  64.04108 18.11582 ?        ?        ?              ?        
1 1 1 4   10 16 o 98.72459 8.324224  29.61524       4.903450  27.06686       6.715784  32.52497       7.176136  94.16847 11.92463 103.2807 11.61784 -9.112228      16.64845 
1 1 1 4   10 17 o 59.53058 11.15734  11.82273       4.063661  8.583745       6.616064  13.78488       5.149469  53.26606 17.73885 65.79510 13.53804 -12.52905      22.31469 
1 1 1 4   10 18 o 117.6498 7.653937  42.16947       5.310310  41.68829       6.938870  42.84967       8.249988  117.0383 9.913215 118.2614 11.66444 -1.223137      15.30787 
1 1 1 4   10 19 o 168.3792 8.692099  88.07897       8.667043  80.12936       12.78638  94.83613       11.78844  160.8730 13.28980 175.8854 11.20677 -15.01245      17.38420 
1 1 1 4   10 20 o 101.0007 8.169467  31.07803       4.895340  28.93953       6.450101  33.98331       7.518078  97.05476 11.11229 104.9465 11.97822 -7.891777      16.33893 
1 1 1 4   10 21 o 150.1917 7.838267  69.72234       7.013908  64.61159       10.08418  74.51173       9.761992  144.6081 11.66009 155.7754 10.47836 -11.16728      15.67653 
1 1 1 4   10 22 o 74.52256 11.39878  18.16393       4.831837  19.11946       7.785370  17.56529       6.162246  75.56377 17.56144 73.48135 14.53700 2.082428       22.79756 
1 1 1 4   10 23 o 98.26379 12.14051  30.11263       7.134716  30.11263       7.134716  0.000000       0.000000  98.26379 12.14051 ?        ?        ?              ?        
1 1 1 4   10 24 o 150.7029 10.94413  73.30448       8.953925  72.77032       16.39839  73.53138       10.68782  147.9451 18.53337 153.4606 11.64517 -5.515472      21.88825 
1 1 1 4   10 25 o 63.65408 12.21797  14.50400       4.506163  11.33329       8.986162  15.56914       5.208333  58.31281 20.62697 68.99535 13.10126 -10.68254      24.43594 
1 1 1 4   10 26 o 156.4356 14.10440  79.83856       13.19582  79.83856       13.19582  0.000000       0.000000  156.4356 14.10440 ?        ?        ?              ?        
1 1 1 4   10 27 f 85.78414 11.73522  26.45812       5.705652  22.49168       9.011612  29.11203       7.371322  77.39835 19.48216 94.16994 13.08841 -16.77159      23.47043 
1 1 1 4   10 28 o 38.85901 10.06627  2.254627       3.685995  -4.278078      5.049077  9.709051       5.393523  26.14958 12.34352 51.56844 15.90461 -25.41886      20.13254 
1 1 1 4   10 29 o 38.76757 9.057837  2.715997       3.094713  10.75572       4.688076  -3.493149      4.119932  53.98186 14.29510 23.55328 11.12779 30.42858       18.11567 
1 1 1 4   10 30 o 62.57798 9.844297  13.98344       3.733279  8.883844       4.856998  21.34639       5.836145  47.50317 15.15644 77.65279 12.56674 -30.14962      19.68859 
1 1 1 4   11 0  o 121.7135 5.938690  44.62883       4.109671  44.97381       5.088687  43.98182       6.968876  122.4690 6.947578 120.9580 9.633447 1.510925       11.87738 
1 1 1 4   11 1  o 183.3282 10.66264  101.1571       11.69069  0.000000       0.000000  101.1571       11.69069  ?        ?        183.3282 10.66264 ?              ?        
1 1 1 4   11 2  o 244.6277 7.383973  176.6535       10.29528  169.2306       12.63800  191.2979       17.75103  237.3449 8.903324 251.9106 11.78232 -14.56563      14.76795 
1 1 1 4   11 3  o 136.9037 11.38538  56.48163       9.322001  56.48163       9.322001  0.000000       0.000000  136.9037 11.38538 ?        ?        ?              ?        
1 1 1 4   11 4  o 143.5504 7.649239  62.18294       6.509437  61.16904       9.836057  62.97304       8.682879  142.4352 11.54669 144.6656 10.03580 -2.230423      15.29848 
1 1 1 4   11 5  o 346.0240 11.39578  364.6214       23.53750  340.0625       33.36623  388.9486       33.20844  334.1987 16.69383 357.8493 15.51680 -23.65060      22.79156 
1 1 1 4   11 6  o 85.40224 8.369956  21.47962       4.182150  24.58988       6.810676  19.59695       5.298818  90.18649 12.62707 80.61797 10.99008 9.568520       16.73991 
1 1 1 4   11 7  o 200.9499 8.429754  122.5298       10.07573  116.0355       14.79696  128.1442       13.75814  195.8360 12.63379 206.0638 11.16380 -10.22777      16.85951 
1 1 1 4   11 8  o 198.2993 8.326373  118.4772       9.855567  125.6821       14.49914  112.2892       13.43712  203.8622 11.89212 192.7365 11.65725 11.12570       16.65275 
1 1 1 4   11 9  o 330.7892 11.17104  334.3972       22.08830  332.0897       31.68913  336.5778       30.80478  329.5530 16.07825 332.0254 15.51317 -2.472443      22.34208 
1 1 1 4   11 10 o 200.2481 11.49781  121.4396       13.76987  0.000000       0.000000  121.4396       13.76987  ?        ?        200.2481 11.49781 ?              ?        
1 1 1 4   11 11 o 253.2339 13.08437  195.2856       19.81623  0.000000       0.000000  195.2856       19.81623  ?        ?        253.2339 13.08437 ?              ?        
1 1 1 4   11 12 o 167.0710 11.05167  84.68993       11.04270  84.68993       11.04270  0.000000       0.000000  167.0710 11.05167 ?        ?        ?              ?        
1 1 1 4   11 13 o 65.97905 9.945338  13.94694       3.831911  11.58562       5.870203  15.70023       5.058271  60.16096 16.02712 71.79713 11.78009 -11.63617      19.89068 
1 1 1 4   11 14 o 146.7239 6.739034  65.08655       5.899494  63.12825       8.024813  67.38963       8.702635  144.3757 9.293822 149.0721 9.761311 -4.696335      13.47807 
1 1 1 4   11 15 f 90.65729 7.097746  24.54370       3.773875  22.89460       4.818252  27.16107       6.070130  86.89394 9.271578 94.42064 10.74941 -7.526695      14.19549 
1 1 1 4   11 16 o 226.9494 8.757778  156.7246       11.82972  141.0747       15.85141  176.3975       17.77241  214.2928 12.36841 239.6059 12.40230 -25.31313      17.51556 
1 1 1 4   11 17 o 79.19061 7.551242  19.16453       3.518798  23.93061       5.128664  14.92544       4.836813  88.64717 9.673711 69.73405 11.59760 18.91312       15.10248 
1 1 1 4   11 18 o 245.3128 9.238573  186.5731       13.53983  186.5980       18.73140  186.5459       19.59414  245.5336 12.75596 245.0920 13.36752 0.4415894      18.47715 
1 1 1 4   11 19 o 62.34336 9.150542  12.74955       3.330645  15.56636       4.480065  9.269027       4.979986  71.22671 10.51708 53.46001 14.97734 17.76670       18.30108 
1 1 1 4   11 20 o 333.9712 11.75184  357.1000       23.44870  354.4648       32.40191  359.9977       33.97707  333.1490 16.26245 334.7934 16.96925 -1.644470      23.50367 
1 1 1 4   11 21 o 106.8333 8.980761  35.87278       5.587096  34.64766       8.877183  36.67638       7.189675  104.7516 14.16995 108.9151 11.03761 -4.163467      17.96152 
1 1 1 4   11 22 o 65.74720 13.30359  14.04426       5.051490  0.000000       0.000000  14.04426       5.051490  ?        ?        65.74720 13.30359 ?              ?        
1 1 1 4   11 23 o 196.9763 8.932861  123.3742       10.41987  110.8310       15.25597  134.3417       14.26567  186.6424 13.66732 207.3102 11.50602 -20.66785      17.86572 
1 1 1 4   11 24 o 57.50084 18.04886  11.35230       6.911509  11.35230       6.911509  0.000000       0.000000  57.50084 18.04886 ?        ?        ?              ?        
1 1 1 4   11 25 o 100.5587 10.91647  35.58041       5.926298  20.42114       8.448823  50.26286       8.314884  75.12177 18.83922 125.9956 11.03455 -50.87383      21.83294 
1 1 1 4   11 26 o 66.92220 11.35286  16.17047       4.554307  19.68827       6.325584  12.38425       6.562470  75.61899 14.51475 58.22540 17.46057 17.39359       22.70572 
1 1 1 4   11 27 o 33.22552 9.828955  -0.6758196     3.777152  -7.339453      5.394297  5.734110       5.290612  24.45149 11.85696 41.99956 15.67947 -17.54807      19.65791 
1 1 1 4   11 28 o 75.68999 10.19275  20.22453       4.481003  16.85895       5.825068  25.10316       7.013255  67.36005 14.85838 84.01991 13.95697 -16.65986      20.38550 
1 1 1 4   12 0  o 101.5164 7.442334  31.50173       4.454342  27.88159       6.629157  34.48158       6.014400  96.03704 11.54179 106.9957 9.398957 -10.95866      14.88467 
1 1 1 4   12 1  o 128.6428 5.830433  47.54543       4.325115  42.03400       5.331422  58.15525       7.397154  118.2838 7.536530 139.0017 8.898119 -20.71790      11.66087 
1 1 1 4   12 2  o 145.8107 6.168524  63.47540       5.120654  62.35511       6.311182  65.63377       8.760085  144.0794 7.324242 147.5420 9.927649 -3.462616      12.33705 
1 1 1 4   12 3  o 119.4480 5.750835  43.92450       3.997437  48.75209       5.277960  37.42958       6.121922  127.4213 6.925923 111.4747 9.182591 15.94665       11.50167 
1 1 1 4   12 4  o 85.72461 7.791770  22.09432       3.994735  22.09432       3.994735  0.000000       0.000000  85.72461 7.791770 ?        ?        ?              ?        
1 1 1 4   12 5  o 223.4532 8.764843  151.6725       11.67981  148.4605       17.06849  154.5010       16.01709  221.0909 12.90857 225.8155 11.85997 -4.724640      17.52969 
1 1 1 4   12 6  o 40.57629 9.926967  4.690861       2.997518  0.4425591      5.745676  6.279508       3.513558  36.30574 15.35478 44.84684 12.58608 -8.541107      19.85393 
1 1 1 4   12 7  o 353.8041 16.40033  385.0252       34.70257  0.000000       0.000000  385.0252       34.70257  ?        ?        353.8041 16.40033 ?              ?        
1 1 1 4   12 8  o 133.8701 10.20635  54.22896       8.171475  0.000000       0.000000  54.22896       8.171475  ?        ?        133.8701 10.20635 ?              ?        
1 1 1 4   12 9  o 63.60983 17.22143  12.96410       6.712203  12.96410       6.712203  0.000000       0.000000  63.60983 17.22143 ?        ?        ?              ?        
1 1 1 4   12 10 o 143.1328 10.68522  62.20174       9.146794  62.20174       9.146794  0.000000       0.000000  143.1328 10.68522 ?        ?        ?              ?        
1 1 1 4   12 11 o 135.0332 8.043265  54.95621       6.420107  59.36863       10.00766  51.87030       8.369245  139.4487 11.99974 130.6177 10.71367 8.831039       16.08653 
1 1 1 4   12 12 o 150.5910 8.210047  69.75984       7.312612  65.20480       10.96594  73.40743       9.813030  145.8620 12.57063 155.3200 10.56402 -9.458008      16.42009 
1 1 1 4   12 13 o 85.25864 7.517838  22.77768       3.718174  26.02935       4.951292  18.57264       5.630535  92.67088 8.933650 77.84639 12.09386 14.82449       15.03568 
1 1 1 4   12 14 o 153.6743 7.383885  71.77058       6.767271  79.74492       9.877236  64.71564       9.290429  161.7564 10.21004 145.5922 10.66968 16.16418       14.76777 
1 1 1 4   12 15 o 107.8474 7.335775  35.63758       4.682304  36.34658       6.229650  34.71698       7.098691  109.2607 9.533523 106.4340 11.15197 2.826645       14.67155 
1 1 1 4   12 16 o 222.1483 9.095232  152.5111       12.05298  157.7015       17.79957  148.1157       16.37977  225.4246 13.20267 218.8719 12.51329 6.552673       18.19046 
1 1 1 4   12 17 o 68.91557 7.312188  13.84794       2.931786  11.57642       3.664211  17.88939       4.887547  61.50657 9.961222 76.32456 10.70731 -14.81799      14.62438 
1 1 1 4   12 18 o 116.9536 7.243520  42.14276       5.043229  44.03429       6.916316  39.99514       7.369658  119.9394 9.641991 113.9677 10.81232 5.971626       14.48704 
1 1 1 4   12 19 o 81.64829 7.035079  20.44485       3.419703  17.92772       4.736847  23.18480       4.942058  76.31189 10.37889 86.98470 9.499892 -10.67281      14.07016 
1 1 1 4   12 20 o 91.94063 11.29245  26.22794       6.209289  0.000000       0.000000  26.22794       6.209289  ?        ?        91.94063 11.29245 ?              ?        
1 1 1 4   12 21 o 204.3072 11.98845  130.6642       14.64849  130.6642       14.64849  0.000000       0.000000  204.3072 11.98845 ?        ?        ?              ?        
1 1 1 4   12 22 o 235.8745 13.83868  178.2048       19.52190  178.2048       19.52190  0.000000       0.000000  235.8745 13.83868 ?        ?        ?              ?        
1 1 1 4   12 23 o 109.2449 15.74757  49.07051       8.201189  34.70530       17.88569  52.89494       9.228537  89.46475 29.13615 129.0251 11.95948 -39.56039      31.49514 
1 1 1 4   12 24 o 23.68298 8.284657  -11.39956      4.113513  -11.87774      6.709537  -11.11157      5.206864  25.71427 12.62949 21.65169 10.72559 4.062576       16.56931 
1 1 1 4   12 25 o 63.64539 11.46839  14.68495       4.376710  14.66245       6.110518  14.70865       6.271838  63.70581 16.04647 63.58498 16.38922 0.1208344      22.93678 
1 1 1 4   12 26 f 95.75911 10.03358  32.03081       5.699785  31.75425       8.552618  32.25179       7.644963  94.43181 15.14379 97.08640 13.16651 -2.654594      20.06717 
1 1 1 4   12 27 o 82.34350 10.90703  25.15273       5.234700  30.10095       7.802193  21.10186       7.059384  91.16831 14.30957 73.51868 16.46479 17.64963       21.81405 
1 1 1 4   13 0  o 157.7885 6.113777  72.82616       5.412598  68.81282       6.520119  81.72276       9.707683  151.2242 7.209211 164.3528 9.876252 -13.12854      12.22755 
1 1 1 4   13 1  o 148.5420 6.034414  64.65592       5.171145  59.81182       6.409645  73.68728       8.751925  140.9350 7.604465 156.1490 9.371696 -15.21393      12.06883 
1 1 1 4   13 2  o 34.69708 8.354457  3.429342       2.112369  4.359763       2.638962  1.770027       3.524177  37.57275 11.02451 31.82141 12.55579 5.751347       16.70891 
1 1 1 4   13 3  o 36.37051 8.375544  3.926544       2.201006  5.362815       2.766855  1.451352       3.632224  41.31349 11.00195 31.42754 12.63155 9.885952       16.75109 
1 1 1 4   13 4  o 85.34519 7.771840  22.14010       3.913430  27.09877       5.673454  17.63936       5.405141  94.57994 10.03003 76.11044 11.87453 18.46950       15.54368 
1 1 1 4   13 5  o 32.46485 8.922435  1.567107       2.639229  -0.9334385     3.826321  3.836446       3.645136  27.43935 12.06472 37.49035 13.14845 -10.05100      17.84487 
1 1 1 4   13 6  o 236.9195 8.917912  169.7284       12.63602  169.7284       12.63602  0.000000       0.000000  236.9195 8.917912 ?        ?        ?              ?        
1 1 1 4   13 7  o 160.2205 7.728487  77.44080       7.405576  77.44080       7.405576  0.000000       0.000000  160.2205 7.728487 ?        ?        ?              ?        
1 1 1 4   13 8  o 106.6269 7.706584  32.51620       4.635021  41.07952       8.383828  28.74673       5.562387  115.8953 12.09568 97.35850 9.553027 18.53681       15.41317 
1 1 1 4   13 9  o 70.76450 9.054542  15.65664       3.658598  16.95999       5.635290  14.70701       4.810196  73.19205 13.36631 68.33694 12.21804 4.855110       18.10908 
1 1 1 4   13 10 o 67.89241 10.66087  15.01553       4.074592  13.18304       7.126620  15.90546       4.966391  63.68088 17.94373 72.10394 11.51690 -8.423061      21.32174 
1 1 1 4   13 11 o 113.5101 8.127873  38.00372       5.412451  48.15052       8.725459  31.65758       6.900465  125.3327 11.64066 101.6876 11.34656 23.64511       16.25575 
1 1 1 4   13 12 o 93.53189 10.06941  29.69527       5.027350  20.54002       8.063726  35.51655       6.429977  79.13365 17.50264 107.9301 9.961403 -28.79647      20.13881 
1 1 1 4   13 13 o 41.24965 10.89382  3.175591       3.427780  7.404030       6.276598  1.378486       4.091863  49.97140 17.26887 32.52789 13.28484 17.44351       21.78763 
1 1 1 4   13 14 o 172.2955 8.435630  91.61376       8.601363  91.70772       13.13609  91.54324       11.38029  171.9804 12.77147 172.6106 11.02401 -0.6302185     16.87126 
1 1 1 4   13 15 o 198.6320 8.413861  119.9937       9.893096  136.5467       15.39437  108.3478       12.91249  209.9023 12.26305 187.3617 11.52345 22.54059       16.82772 
1 1 1 4   13 16 o 34.89657 10.50117  0.5196794      3.494674  1.841387       6.577697  -0.1254181E-03 4.125023  39.91957 16.62534 29.87358 12.83341 10.04599       21.00234 
1 1 1 4   13 17 o 88.19485 8.184215  24.21814       4.285695  20.97740       6.058634  27.46370       6.063144  82.04743 12.34706 94.34228 10.74596 -12.29485      16.36843 
1 1 1 4   13 18 o 143.6524 8.058962  64.17957       6.903336  62.46510       10.06835  65.70062       9.483460  141.6050 11.88868 145.6998 10.88333 -4.094757      16.11792 
1 1 1 4   13 19 o 69.65643 14.71969  16.01502       5.940061  16.01502       5.940061  0.000000       0.000000  69.65643 14.71969 ?        ?        ?              ?        
1 1 1 4   13 20 o 41.50019 11.36586  4.114657       3.922155  4.795156       6.397343  3.704821       4.964678  43.90720 17.03491 39.09318 15.05135 4.814022       22.73173 
1 1 1 4   13 21 o 74.66849 9.883854  18.53513       4.176229  19.34549       5.338218  17.25674       6.704833  78.33064 11.39510 71.00633 16.15283 7.324310       19.76771 
1 1 1 4   13 22 f 51.70450 12.02799  9.220338       4.255341  7.978701       7.198022  9.887431       5.276055  49.87078 18.35125 53.53822 15.55383 -3.667435      24.05597 
1 1 1 4   13 23 o 72.90976 11.23404  18.79062       4.755617  18.58322       6.568144  19.01914       6.894647  72.69067 15.57692 73.12885 16.19179 -0.4381714     22.46808 
1 1 1 4   13 24 o 98.85595 13.17720  33.02994       7.790626  0.000000       0.000000  33.02994       7.790626  ?        ?        98.85595 13.17720 ?              ?        
1 1 1 4   13 25 o 28.84423 9.187193  -0.8219693     3.343855  -1.599241      4.664256  -0.4486928E-04 4.796362  27.57112 12.61236 30.11733 13.36213 -2.546206      18.37439 
1 1 1 4   13 26 o 70.92186 11.03517  21.25364       4.975925  10.12438       7.480489  30.08625       6.664097  48.73114 18.54427 93.11257 11.96704 -44.38143      22.07034 
1 1 1 4   14 0  o 113.1154 7.300309  38.98901       4.910896  38.35062       7.307983  39.51465       6.631330  112.1593 10.89472 114.0715 9.720249 -1.912140      14.60062 
1 1 1 4   14 1  o 145.6989 7.724741  65.73820       6.620140  56.27541       9.783545  73.73023       8.991153  135.5654 12.06704 155.8323 9.647431 -20.26682      15.44948 
1 1 1 4   14 2  o 175.4785 7.633794  94.07518       7.963062  81.65784       11.17272  106.8951       11.35237  163.4816 11.42730 187.4755 10.12502 -23.99388      15.26759 
1 1 1 4   14 3  o 63.83229 9.685730  12.37764       3.697593  12.37764       3.697593  0.000000       0.000000  63.83229 9.685730 ?        ?        ?              ?        
1 1 1 4   14 4  o 234.9286 8.931273  167.3162       12.54861  167.3162       12.54861  0.000000       0.000000  234.9286 8.931273 ?        ?        ?              ?        
1 1 1 4   14 5  o 159.0160 7.123623  77.09492       6.740616  75.71252       9.993986  78.24861       9.129856  157.5536 10.60631 160.4784 9.512639 -2.924850      14.24725 
1 1 1 4   14 6  o 260.0361 8.205828  209.3413       12.04729  214.0684       14.88488  200.3638       20.51277  265.4250 9.376854 254.6472 13.46911 10.77779       16.41166 
1 1 1 4   14 7  o 122.3490 6.399194  45.29943       4.535337  44.81350       5.728702  46.11545       7.423696  121.7021 7.870675 122.9959 10.09214 -1.293892      12.79839 
1 1 1 4   14 8  o 25.71907 7.939768  -0.4856250     2.267862  -0.2351934     2.913806  -0.8704455     3.611979  24.86700 10.73477 26.57114 11.70147 -1.704145      15.87954 
1 1 1 4   14 9  o 98.51073 7.050275  31.12054       3.869535  34.76057       4.864337  24.84748       6.385732  107.1764 7.588892 89.84510 11.88420 17.33125       14.10055 
1 1 1 4   14 10 o 85.78489 6.939480  22.55276       3.410026  22.77057       4.265594  22.16709       5.676141  86.62291 8.233802 84.94687 11.17274 1.676041       13.87896 
1 1 1 4   14 11 o 161.3570 8.217303  79.08588       7.870530  91.65941       12.02170  69.65371       10.41221  172.3983 11.65967 150.3156 11.58224 22.08276       16.43461 
1 1 1 4   14 12 f 120.4522 8.259290  44.11443       5.835122  48.41405       9.367305  41.38813       7.459101  124.8758 12.54267 116.0285 10.74918 8.847298       16.51858 
1 1 1 4   14 13 f 160.4186 8.260912  78.56052       7.860310  88.31235       12.10293  71.44675       10.33707  168.7651 11.99118 152.0721 11.36584 16.69293       16.52182 
1 1 1 4   14 14 f 106.9209 10.43544  35.19385       6.672982  0.000000       0.000000  35.19385       6.672982  ?        ?        106.9209 10.43544 ?              ?        
1 1 1 4   14 15 o 138.7102 10.41372  61.15806       7.742465  60.86128       14.51696  61.27605       9.152917  136.6307 17.76564 140.7897 10.87032 -4.158997      20.82743 
1 1 1 4   14 16 o 116.5384 9.628398  41.76209       6.710726  41.76209       6.710726  0.000000       0.000000  116.5384 9.628398 ?        ?        ?              ?        
1 1 1 4   14 17 o 75.01768 9.019451  17.95266       3.854967  17.85584       4.950418  18.10182       6.144575  75.78387 10.92242 74.25148 14.35628 1.532394       18.03890 
1 1 1 4   14 18 o 40.86868 11.44007  3.483481       4.288627  0.000000       6.790356  5.795065       5.531472  37.22155 16.22582 44.51582 16.13145 -7.294277      22.88014 
1 1 1 4   14 19 o 101.6250 9.690561  33.50641       5.772897  32.33062       8.979574  34.33473       7.536843  99.28213 15.12302 103.9679 12.12115 -4.685760      19.38112 
1 1 1 4   14 20 o 99.52124 10.38047  34.07715       5.758220  26.64776       8.697996  39.87358       7.682861  87.15720 17.29708 111.8853 11.48163 -24.72809      20.76094 
1 1 1 4   14 21 o 55.05120 10.95250  8.493895       4.363739  19.95503       6.971830  1.111805       5.595290  75.20310 15.99321 34.89930 14.96818 40.30380       21.90500 
1 1 1 4   14 22 o 69.24469 10.21934  16.71825       4.051469  15.73103       5.297065  18.10985       6.289084  67.31683 13.62485 71.17255 15.23493 -3.855713      20.43868 
1 1 1 4   14 23 o 61.39194 10.63026  13.93134       4.096040  20.45051       5.951196  8.063287       5.646184  76.10727 13.57244 46.67662 16.36455 29.43064       21.26052 
1 1 1 4   14 24 o 58.68113 9.998970  12.77574       4.083831  4.395006       5.689394  21.68316       5.865448  38.40471 15.67269 78.95755 12.42113 -40.55285      19.99794 
1 1 1 4   15 0  o 179.5361 7.949823  97.67532       8.536025  97.67532       8.536025  0.000000       0.000000  179.5361 7.949823 ?        ?        ?              ?        
1 1 1 4   15 1  o 88.22508 7.689823  23.56751       4.057464  23.56751       4.057464  0.000000       0.000000  88.22508 7.689823 ?        ?        ?              ?        
1 1 1 4   15 2  o 56.49406 8.225889  10.51134       2.699546  13.15148       3.597564  7.108960       4.084005  65.73164 9.151403 47.25647 13.67161 18.47516       16.45178 
1 1 1 4   15 3  o 42.97652 9.083064  5.499804       2.673024  2.712424       3.701854  8.536393       3.863798  34.40026 13.05620 51.55278 12.63106 -17.15252      18.16613 
1 1 1 4   15 4  o 94.35106 8.442813  27.28484       4.632580  28.20859       7.527391  26.72165       5.877479  95.30666 13.20611 93.39546 10.52250 1.911201       16.88563 
1 1 1 4   15 5  o 84.45857 9.525331  23.86945       4.314222  18.43082       7.170734  26.95497       5.401115  74.95013 16.44869 93.96700 9.610849 -19.01687      19.05066 
1 1 1 4   15 6  o 40.86668 9.804354  4.929154       2.852916  4.515080       4.316167  5.250427       3.801858  40.25631 14.28948 41.47705 13.42804 -1.220737      19.60871 
1 1 1 4   15 7  o 185.7168 6.945349  105.6648       7.375517  106.0384       9.192151  104.9895       12.35792  186.8033 8.227849 184.6304 11.19169 2.172958       13.89070 
1 1 1 4   15 8  o 58.83176 10.69013  10.94557       3.622782  10.94557       3.622782  0.000000       0.000000  58.83176 10.69013 ?        ?        ?              ?        
1 1 1 4   15 9  o 82.35786 6.380787  20.62789       3.135049  19.62882       4.254345  21.81511       4.637675  80.21284 8.868344 84.50288 9.176615 -4.290039      12.76157 
1 1 1 4   15 10 o 115.2825 6.631103  40.92670       4.401256  41.65702       5.554743  39.69481       7.214260  117.0485 7.935087 113.5165 10.62640 3.532005       13.26221 
1 1 1 4   15 11 o 88.64275 6.736313  22.73063       3.469012  17.85151       4.349505  31.25972       5.750696  76.30701 9.530796 100.9785 9.522373 -24.67149      13.47263 
1 1 1 4   15 12 o 135.3559 7.385514  56.03329       5.912129  45.43321       8.002669  68.77013       8.772251  121.1352 11.04634 149.5766 9.806211 -28.44136      14.77103 
1 1 1 4   15 13 o 76.72247 17.55527  19.90348       7.880789  19.90348       7.880789  0.000000       0.000000  76.72247 17.55527 ?        ?        ?              ?        
1 1 1 4   15 14 o 66.23930 9.306151  13.49422       3.686652  13.49422       3.686652  0.000000       0.000000  66.23930 9.306151 ?        ?        ?              ?        
1 1 1 4   15 15 o 103.6038 6.682137  30.28599       3.747581  26.88311       4.349681  40.08859       7.382520  93.80931 7.752918 113.3983 10.88559 -19.58895      13.36427 
1 1 1 4   15 16 o 59.17896 12.68328  11.85376       4.810197  13.72945       7.583548  10.59112       6.222023  62.58955 18.76999 55.76838 17.06311 6.821175       25.36655 
1 1 1 4   15 17 o 134.7024 7.442360  57.25377       5.938205  66.08936       8.411435  48.47485       8.384411  145.6242 9.658066 123.7806 11.32593 21.84365       14.88472 
1 1 1 4   15 18 o 102.0255 8.675399  34.20691       5.131325  37.09660       6.707216  30.12854       7.968189  108.3964 10.34621 95.65454 13.92861 12.74184       17.35080 
1 1 1 4   15 19 o 82.97273 8.263492  22.12589       3.840948  21.78049       4.677376  22.84108       6.730530  83.11540 9.409671 82.83006 13.58673 0.2853394      16.52698 
1 1 1 4   15 20 o 36.65382 9.882578  3.883692       3.040548  5.101376       3.652071  1.133077       5.488919  39.19819 13.18017 34.10945 14.72904 5.088741       19.76516 
1 1 1 4   15 21 o 66.26385 10.09497  15.50973       3.813463  14.01714       4.876694  17.85897       6.118114  62.83284 13.38723 69.69486 15.11343 -6.862026      20.18994 
1 1 1 4   15 22 o 127.5056 11.22551  63.45755       7.573652  42.18803       11.29370  80.83990       10.20967  100.1418 19.55868 154.8694 11.02300 -54.72760      22.45102 
1 1 1 4   16 0  o 122.0372 7.494896  45.19388       5.470211  45.19388       5.470211  0.000000       0.000000  122.0372 7.494896 ?        ?        ?              ?        
1 1 1 4   16 1  o 165.0579 6.526273  82.59546       6.233758  80.55777       7.838862  86.10104       10.28167  162.7451 8.053762 167.3706 10.27160 -4.625519      13.05255 
1 1 1 4   16 2  o 173.2480 6.909458  94.22623       6.820611  100.3160       8.619860  84.02860       11.15444  181.6451 7.934695 164.8508 11.31384 16.79425       13.81892 
1 1 1 4   16 3  o 43.71289 8.817087  5.975657       2.630048  9.142994       3.646315  2.540823       3.797168  53.34311 11.74723 34.08266 13.15168 19.26045       17.63417 
1 1 1 4   16 4  o 130.9209 6.486405  52.89685       4.915672  54.43420       6.271160  50.44703       7.916433  133.8064 7.836547 128.0355 10.33839 5.770905       12.97281 
1 1 1 4   16 5  o 90.49503 7.295907  26.37337       3.755585  31.42023       4.965150  19.62505       5.741415  101.5698 8.173755 79.42029 12.08763 22.14948       14.59181 
1 1 1 4   16 6  o 158.0160 6.751804  76.92136       6.124004  77.82162       7.686520  75.35674       10.13323  159.8659 8.039472 156.1661 10.84962 3.699799       13.50361 
1 1 1 4   16 7  o 107.3281 7.560528  35.59432       4.851926  35.22784       6.911151  35.95047       6.813215  106.7398 10.82624 107.9164 10.55646 -1.176544      15.12106 
1 1 1 4   16 8  o 108.9706 8.047434  35.82642       5.024843  40.61229       8.622964  33.36567       6.183150  113.8363 12.66571 104.1048 9.930995 9.731529       16.09487 
1 1 1 4   16 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 4   16 10 o 80.69027 8.918559  19.97739       4.303900  19.97739       4.303900  0.000000       0.000000  80.69027 8.918559 ?        ?        ?              ?        
1 1 1 4   16 11 o 115.6844 8.153405  40.94686       5.641051  40.94686       5.641051  0.000000       0.000000  115.6844 8.153405 ?        ?        ?              ?        
1 1 1 4   16 12 o 61.62679 10.39106  12.92947       3.750174  14.06198       4.869488  11.27864       5.879137  65.59609 12.87219 57.65750 16.31574 7.938595       20.78212 
1 1 1 4   16 13 o 53.27916 9.415286  7.108024       3.055934  3.004292       3.624309  17.20148       5.684020  34.39315 12.95039 72.16517 13.67033 -37.77202      18.83057 
1 1 1 4   16 14 o 66.96612 9.107082  13.28891       3.296384  10.71399       3.911178  19.60317       6.124725  57.15046 11.83265 76.78178 13.84717 -19.63131      18.21416 
1 1 1 4   16 15 o 94.08031 9.861975  28.74334       5.502446  31.98467       8.475155  26.38149       7.234540  98.31693 14.41362 89.84369 13.46409 8.473244       19.72395 
1 1 1 4   16 16 o 42.48486 10.00180  5.985302       2.859569  6.404058       3.376488  4.923048       5.377736  43.66478 12.36766 41.30495 15.72212 2.359833       20.00360 
1 1 1 4   16 17 o 44.07045 9.686977  5.276630       2.392019  4.103395       2.672513  10.00217       5.363559  35.48589 11.23437 52.65501 15.78414 -17.16912      19.37395 
1 1 1 4   16 18 o 29.73156 8.477099  1.970872       2.255565  3.121997       2.486100  -3.386662      5.363395  31.61691 10.87157 27.84620 13.00976 3.770710       16.95420 
1 1 1 4   16 19 o 139.8816 7.615750  64.34798       6.334692  55.88654       8.571781  74.53007       9.403021  129.4418 11.07262 150.3214 10.45924 -20.87964      15.23150 
1 1 1 4   16 20 o 36.90908 10.42490  4.063707       3.492063  2.985737       4.833700  5.240531       5.050476  34.57245 14.31285 39.24571 15.16101 -4.673260      20.84979 
1 1 1 4   17 0  o 84.95161 8.643616  22.10797       4.391505  22.10797       4.391505  0.000000       0.000000  84.95161 8.643616 ?        ?        ?              ?        
1 1 1 4   17 1  o 88.04189 8.962359  23.79032       4.719087  23.79032       4.719087  0.000000       0.000000  88.04189 8.962359 ?        ?        ?              ?        
1 1 1 4   17 2  o 55.28185 13.09899  10.01242       4.264426  10.01242       4.264426  0.000000       0.000000  55.28185 13.09899 ?        ?        ?              ?        
1 1 1 4   17 3  f 45.18072 9.093954  6.277180       2.787620  2.785009       3.850342  10.12406       4.041156  34.60780 13.27210 55.75364 12.43589 -21.14583      18.18791 
1 1 1 4   17 4  o 101.5901 6.621642  32.01674       3.990180  34.35573       5.450459  29.31542       5.857427  105.8469 8.610112 97.33342 10.06233 8.513443       13.24328 
1 1 1 4   17 5  o 36.80088 8.959965  3.676533       2.544287  1.262603       3.631930  6.002736       3.565324  30.45339 12.48574 43.14836 12.85419 -12.69497      17.91993 
1 1 1 4   17 6  o 32.41552 9.197783  1.828366       2.750310  0.4461552      4.236246  2.835470       3.616023  30.76150 13.10416 34.06954 12.91038 -3.308039      18.39557 
1 1 1 4   17 7  o 81.62414 9.541909  20.61809       4.658008  20.61809       4.658008  0.000000       0.000000  81.62414 9.541909 ?        ?        ?              ?        
1 1 1 4   17 8  o 52.06421 12.86071  8.964670       3.981012  8.964670       3.981012  0.000000       0.000000  52.06421 12.86071 ?        ?        ?              ?        
1 1 1 4   17 9  o 103.1276 7.420089  33.05207       4.380055  32.41135       5.440573  34.23233       7.384066  102.3803 8.885504 103.8750 11.88607 -1.494698      14.84018 
1 1 1 4   17 10 o 22.05860 10.20243  -2.301069      3.172395  -2.301069      3.172395  0.000000       0.000000  22.05860 10.20243 ?        ?        ?              ?        
1 1 1 4   17 11 o 101.2017 7.379724  31.41350       4.281014  29.28204       5.273536  35.53278       7.331173  96.94539 9.095539 105.4580 11.62379 -8.512596      14.75945 
1 1 1 4   17 12 o 34.21262 10.61131  -0.7529886     4.149918  2.837956       6.526481  -3.190315      5.376895  39.68438 16.54673 28.74085 13.28931 10.94353       21.22263 
1 1 1 4   17 13 o 64.82554 12.31316  15.49754       4.797048  15.19390       7.829945  15.67999       6.069514  63.16333 19.10194 66.48775 15.54255 -3.324413      24.62631 
1 1 1 4   17 14 o 31.68490 9.318138  0.6597048      2.700294  -0.8095418     3.187271  4.396266       5.082855  24.15487 10.79323 39.21492 15.19266 -15.06005      18.63628 
1 1 1 4   17 15 o 72.97612 8.750360  17.03075       3.479026  15.24368       4.156303  21.21351       6.358690  68.59443 10.13146 77.35782 14.26985 -8.763390      17.50072 
1 1 1 4   17 16 o 40.99122 9.962803  5.980747       2.959159  6.735288       3.650678  4.535228       5.052941  43.47760 13.01962 38.50484 15.08374 4.972755       19.92561 
1 1 1 4   17 17 o 80.97751 8.431824  22.49926       3.663554  22.25803       4.430445  23.02085       6.514809  82.86084 8.940291 79.09418 14.29873 3.766655       16.86365 
1 1 1 4   17 18 o 56.81518 9.761318  11.32440       3.038705  10.04077       3.584414  14.60378       5.729211  53.12270 11.60665 60.50765 15.69774 -7.384953      19.52264 
1 1 1 4   18 0  o 35.38043 15.26969  0.6300138      5.892910  0.6300138      5.892910  0.000000       0.000000  35.38043 15.26969 ?        ?        ?              ?        
1 1 1 4   18 1  o 81.55950 9.206182  20.69661       4.490559  20.69661       4.490559  0.000000       0.000000  81.55950 9.206182 ?        ?        ?              ?        
1 1 1 4   18 2  o 54.03535 13.36545  9.824996       4.295304  9.824996       4.295304  0.000000       0.000000  54.03535 13.36545 ?        ?        ?              ?        
1 1 1 4   18 3  o 37.98563 14.84047  3.521751       4.881288  3.521751       4.881288  0.000000       0.000000  37.98563 14.84047 ?        ?        ?              ?        
1 1 1 4   18 4  f 47.96425 13.28688  7.744063       3.942504  7.744063       3.942504  0.000000       0.000000  47.96425 13.28688 ?        ?        ?              ?        
1 1 1 4   18 5  o 74.79007 10.92844  17.78340       4.888193  17.78340       4.888193  0.000000       0.000000  74.79007 10.92844 ?        ?        ?              ?        
1 1 1 4   18 6  o 31.09933 8.752632  0.9275863      2.667516  -2.202075      3.680746  4.389760       3.871342  24.15941 11.10754 38.03925 13.52985 -13.87984      17.50526 
1 1 1 4   18 7  o 152.4609 7.072609  72.91000       6.196993  71.09760       7.729767  76.17051       10.36772  150.9689 8.561161 153.9530 11.26027 -2.984070      14.14522 
1 1 1 4   18 8  o 27.09962 8.415432  -0.7869794     2.773773  1.539613       3.444525  -5.078679      4.678254  29.84999 12.18970 24.34925 11.60557 5.500742       16.83086 
1 1 1 4   18 9  o 69.69836 8.784511  15.22518       3.485114  11.92563       4.338134  21.23057       5.852569  59.11115 12.65316 80.28559 12.18885 -21.17445      17.56902 
1 1 1 4   18 10 o 55.53592 10.02640  10.74507       3.456717  6.988489       4.669442  15.29990       5.141678  44.71336 14.90303 66.35849 13.41695 -21.64513      20.05280 
1 1 1 4   18 11 o 55.63274 9.987081  9.704762       3.289872  6.147119       3.995879  17.19053       5.796282  42.02415 13.77581 69.24134 14.46355 -27.21719      19.97416 
1 1 1 4   18 12 f 61.82750 11.79491  15.72820       4.748422  9.806436       7.506441  19.67862       6.130989  49.92438 18.66892 73.73062 14.42050 -23.80624      23.58982 
1 1 1 4   18 13 o 56.33704 9.698500  11.24008       3.055763  10.55502       3.672276  12.78225       5.509850  55.10703 11.51361 57.56706 15.61027 -2.460033      19.39700 
1 1 1 4   18 14 o 40.70379 9.540881  5.863543       3.158577  9.475897       4.096086  0.5647099      4.960941  50.58049 13.34668 30.82709 13.63744 19.75340       19.08176 
1 1 1 4   19 0  o 40.58300 15.55485  5.110826       5.286885  5.110826       5.286885  0.000000       0.000000  40.58300 15.55485 ?        ?        ?              ?        
1 1 1 4   19 1  o 45.71769 13.46558  7.367034       3.930356  7.367034       3.930356  0.000000       0.000000  45.71769 13.46558 ?        ?        ?              ?        
1 1 1 4   19 2  o 75.79229 10.59383  18.73137       4.802025  18.73137       4.802025  0.000000       0.000000  75.79229 10.59383 ?        ?        ?              ?        
1 1 1 4   19 3  o 43.71431 16.88383  6.329980       6.262523  6.329980       6.262523  0.000000       0.000000  43.71431 16.88383 ?        ?        ?              ?        
1 1 1 4   19 4  o 87.52108 16.35009  28.48279       8.243432  28.48279       8.243432  0.000000       0.000000  87.52108 16.35009 ?        ?        ?              ?        
1 1 1 4   19 5  o 90.36655 9.662768  26.43673       5.222225  26.43673       5.222225  0.000000       0.000000  90.36655 9.662768 ?        ?        ?              ?        
1 1 1 4   19 6  o 41.65132 14.13089  6.146180       4.198309  6.146180       4.198309  0.000000       0.000000  41.65132 14.13089 ?        ?        ?              ?        
1 1 1 4   19 7  o 113.9345 8.818163  41.76518       6.008689  41.76518       6.008689  0.000000       0.000000  113.9345 8.818163 ?        ?        ?              ?        
1 1 1 4   19 8  o 42.82143 9.554463  6.686149       2.740045  7.094202       3.861327  6.272260       3.888837  44.03481 13.43603 41.60805 13.58765 2.426758       19.10893 
1 1 1 4   19 9  o 71.30487 8.249279  17.08020       3.395717  14.29784       4.380949  21.26760       5.374446  63.71033 11.93634 78.89941 11.38974 -15.18908      16.49856 
1 1 1 4   19 10 f 40.33416 9.502896  6.163782       2.781323  7.363558       3.411861  3.787066       4.802088  44.93267 12.32553 35.73565 14.46725 9.197018       19.00579 
1 1 1 5   0  0  o 42.78658 5.794581  4.935905       1.173139  11.36705       2.251988  2.540663       1.374348  60.65852 6.368299 24.91464 9.682637 -0.000000      0.000000 
1 1 1 5   0  1  o 95.40932 7.797540  28.43808       4.127640  21.39374       5.676083  36.34408       6.013224  81.82150 12.45534 108.9971 9.384614 -0.000000      0.000000 
1 1 1 5   0  2  o 461.4536 40.22293  687.6787       106.3982  667.5400       150.4818  707.8110       150.4579  453.7522 58.05205 469.1550 55.69107 -0.000000      0.000000 
1 1 1 5   0  3  o 207.7023 29.36441  137.7373       34.37492  0.000000       0.000000  137.7373       34.37492  207.7023 29.36441 207.7023 29.36441 -0.000000      0.000000 
1 1 1 5   0  4  o 407.8047 50.53345  786.0728       69.58925  939.9277       79.72115  293.5636       142.6347  556.9766 24.03444 258.6328 98.16753 -0.000000      0.000000 
1 1 1 5   0  5  o 333.6745 15.38022  339.5695       30.37603  343.5500       42.42758  335.3834       43.50923  335.8319 21.32122 331.5171 22.17229 -0.000000      0.000000 
1 1 1 5   0  6  o 269.7472 18.19132  221.7392       29.04090  221.7392       29.04090  0.000000       0.000000  269.7472 18.19132 269.7472 18.19132 -0.000000      0.000000 
1 1 1 5   0  7  o 72.90742 13.29432  17.43671       5.226289  17.43671       5.226289  0.000000       0.000000  72.90742 13.29432 72.90742 13.29432 -0.000000      0.000000 
1 1 1 5   0  8  o 369.1737 23.44181  416.9649       51.27845  0.000000       0.000000  416.9649       51.27845  369.1737 23.44181 369.1737 23.44181 -0.000000      0.000000 
1 1 1 5   0  9  o 175.9253 14.55656  94.83824       15.07433  0.000000       0.000000  94.83824       15.07433  175.9253 14.55656 175.9253 14.55656 -0.000000      0.000000 
1 1 1 5   0  10 f 141.8170 8.543368  60.78086       6.950867  58.01039       8.821784  65.31688       11.28797  137.8537 10.85501 145.7804 13.19565 -0.000000      0.000000 
1 1 1 5   0  11 o 738.4793 27.30173  1702.610       112.9406  1732.542       139.3620  1645.335       192.7775  752.5520 31.08488 724.4066 44.89174 -0.000000      0.000000 
1 1 1 5   0  12 o 221.6180 12.37149  148.5979       16.28051  148.5979       16.28051  0.000000       0.000000  221.6180 12.37149 221.6180 12.37149 -0.000000      0.000000 
1 1 1 5   0  13 o 738.4242 26.89669  1676.659       111.8148  1678.080       137.9273  1673.936       190.9762  742.1633 31.19989 734.6850 43.82118 -0.000000      0.000000 
1 1 1 5   0  14 o 600.3550 22.07468  1101.788       74.65834  1107.062       92.22659  1091.760       127.1633  604.3891 25.61955 596.3209 35.95560 -0.000000      0.000000 
1 1 1 5   0  15 o 871.3118 36.40452  2320.107       188.9505  2320.107       188.9505  0.000000       0.000000  871.3118 36.40452 871.3118 36.40452 -0.000000      0.000000 
1 1 1 5   0  16 o 209.6336 10.20926  134.9928       12.06703  138.3078       15.09284  129.1192       20.09032  213.8600 11.88426 205.4072 16.60361 -0.000000      0.000000 
1 1 1 5   0  17 o 242.9246 17.70889  180.2630       25.41396  0.000000       0.000000  180.2630       25.41396  242.9246 17.70889 242.9246 17.70889 -0.000000      0.000000 
1 1 1 5   0  18 o 24.83983 14.89727  1.884186       3.967922  1.884186       3.967922  0.000000       0.000000  24.83983 14.89727 24.83983 14.89727 -0.000000      0.000000 
1 1 1 5   0  19 o 126.4299 9.754221  49.91160       6.822378  50.40232       8.555860  49.05481       11.30541  128.1066 11.37343 124.7532 15.85006 -0.000000      0.000000 
1 1 1 5   0  20 o 291.3256 14.66077  257.6156       25.39597  257.6156       25.39597  0.000000       0.000000  291.3256 14.66077 291.3256 14.66077 -0.000000      0.000000 
1 1 1 5   0  21 o 35.44398 17.82183  5.595775       4.651486  5.595775       4.651486  0.000000       0.000000  35.44398 17.82183 35.44398 17.82183 -0.000000      0.000000 
1 1 1 5   0  22 o 149.7917 11.30651  68.68897       9.996227  68.68897       9.996227  0.000000       0.000000  149.7917 11.30651 149.7917 11.30651 -0.000000      0.000000 
1 1 1 5   0  23 o 309.9657 21.56609  300.1577       39.53449  0.000000       0.000000  300.1577       39.53449  309.9657 21.56609 309.9657 21.56609 -0.000000      0.000000 
1 1 1 5   0  24 o 122.2136 18.60918  48.72290       12.66636  0.000000       0.000000  48.72290       12.66636  122.2136 18.60918 122.2136 18.60918 -0.000000      0.000000 
1 1 1 5   0  25 o 21.92776 13.99240  0.3969990      4.073995  0.3969990      4.073995  0.000000       0.000000  21.92776 13.99240 21.92776 13.99240 -0.000000      0.000000 
1 1 1 5   0  26 o 231.8772 13.28858  165.3028       18.28974  165.3028       18.28974  0.000000       0.000000  231.8772 13.28858 231.8772 13.28858 -0.000000      0.000000 
1 1 1 5   0  27 o 40.58393 22.37110  7.402902       7.885562  0.000000       0.000000  7.402902       7.885562  40.58393 22.37110 40.58393 22.37110 -0.000000      0.000000 
1 1 1 5   0  28 o 167.7383 11.29484  92.14707       9.992980  97.44304       12.15178  81.08460       17.56278  177.8565 11.53545 157.6200 19.42233 -0.000000      0.000000 
1 1 1 5   0  29 o 90.46886 14.52272  30.65852       5.915432  32.43020       6.955046  26.02519       11.24743  101.0981 11.94072 79.83961 26.47748 -0.000000      0.000000 
1 1 1 5   0  30 o 36.21789 14.47001  5.229930       4.145029  4.630745       4.694220  7.350619       8.831237  32.01778 17.39512 40.41799 23.12864 -0.000000      0.000000 
1 1 1 5   0  31 o 97.74512 14.36607  31.49579       7.866347  31.49579       7.866347  0.000000       0.000000  97.74512 14.36607 97.74512 14.36607 -0.000000      0.000000 
1 1 1 5   0  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 5   0  33 o 152.7489 10.70053  69.03078       8.712707  58.07784       10.11992  100.4044       17.12752  133.5209 12.95296 171.9769 17.03602 -0.000000      0.000000 
1 1 1 5   0  34 o 15.35279 10.78720  -3.639540      3.818735  -3.639540      3.818735  0.000000       0.000000  15.35279 10.78720 15.35279 10.78720 -0.000000      0.000000 
1 1 1 5   1  0  o 168.3658 9.296974  84.98104       9.264645  85.93278       14.19276  84.27438       12.22969  169.1400 14.03053 167.5915 12.20161 1.548538       18.59395 
1 1 1 5   1  1  o 272.6909 10.89413  223.6021       17.76239  223.3062       25.39545  223.8856       24.85295  272.4969 15.58290 272.8849 15.22833 -0.3880310     21.78827 
1 1 1 5   1  2  o 299.5495 11.59471  270.0460       20.77106  273.1381       29.50393  267.0074       29.24718  301.2520 16.37584 297.8470 16.41891 3.405090       23.18941 
1 1 1 5   1  3  o 511.4658 18.75041  796.4582       57.34021  777.3692       81.21171  815.4344       80.97143  505.2301 26.87715 517.7014 26.15207 -12.47134      37.50083 
1 1 1 5   1  4  o 495.5176 18.02346  747.5232       53.40704  737.8945       75.69821  757.0661       75.36084  492.2631 25.71236 498.7722 25.26371 -6.509064      36.04692 
1 1 1 5   1  5  o 452.2816 28.72794  635.8554       59.78380  654.1689       139.8668  631.7617       66.12912  449.0941 52.07520 455.4691 24.27658 -6.375031      57.45588 
1 1 1 5   1  6  o 264.3474 15.40127  209.6965       17.53699  216.4155       44.95329  208.4903       19.04609  265.3189 28.33002 263.3759 12.09159 1.943024       30.80255 
1 1 1 5   1  7  o 327.3961 14.70254  323.2080       28.78804  323.2080       28.78804  0.000000       0.000000  327.3961 14.70254 ?        ?        ?              ?        
1 1 1 5   1  8  o 103.4718 8.452553  32.11018       5.230656  32.11018       5.230656  0.000000       0.000000  103.4718 8.452553 ?        ?        ?              ?        
1 1 1 5   1  9  o 142.1091 7.824721  61.91768       6.076940  57.65168       10.93603  63.82339       7.309322  138.3407 13.21792 145.8775 8.378038 -7.536819      15.64944 
1 1 1 5   1  10 o 332.8751 12.11206  330.7107       21.50096  345.4444       41.46480  325.2922       25.14566  337.0139 20.57243 328.7363 12.78996 8.277527       24.22412 
1 1 1 5   1  11 o 162.0828 8.776628  80.93310       8.153510  71.62254       13.16187  86.73106       10.38647  154.1860 14.27337 169.9796 10.21703 -15.79356      17.55326 
1 1 1 5   1  12 o 183.1315 7.446586  100.4637       8.127316  98.59685       10.99742  102.7102       12.06400  181.2838 10.14345 184.9793 10.90491 -3.695541      14.89317 
1 1 1 5   1  13 o 201.8500 7.754151  124.6576       9.003483  112.7304       14.51655  132.1140       11.47779  193.7470 12.52801 209.9530 9.140917 -16.20599      15.50830 
1 1 1 5   1  14 o 68.79091 6.232243  14.13981       2.558937  12.95511       3.527370  15.45596       3.717910  65.75504 8.969654 71.82677 8.654982 -6.071732      12.46449 
1 1 1 5   1  15 o 191.1925 6.620365  109.6501       7.558162  102.3283       10.66815  117.0290       10.70968  184.7652 9.654347 197.6199 9.061484 -12.85475      13.24073 
1 1 1 5   1  16 o 55.07494 7.589182  9.462538       2.427849  11.79765       3.391590  7.008345       3.476995  62.73477 9.039590 47.41510 12.19297 15.31968       15.17836 
1 1 1 5   1  17 f 248.6938 10.85155  185.6802       15.49978  189.8776       25.93434  183.3478       19.33235  250.5710 17.30605 246.8167 13.09676 3.754333       21.70310 
1 1 1 5   1  18 o 296.2239 9.389328  264.0575       16.28526  261.9753       20.95774  267.2308       25.87279  294.9988 11.87895 297.4489 14.54402 -2.450134      18.77866 
1 1 1 5   1  19 o 92.21848 7.698382  26.38778       4.085904  22.20736       6.415646  29.24035       5.299660  85.78442 12.50506 98.65255 8.982421 -12.86813      15.39676 
1 1 1 5   1  20 f 51.64645 9.675752  7.711533       3.101153  12.24946       4.929170  4.738561       3.989701  62.41216 13.59073 40.88073 13.77580 21.53143       19.35150 
1 1 1 5   1  21 o 288.9655 12.14423  261.5322       18.01165  267.0297       20.85739  245.4085       35.72016  297.0214 11.74157 280.9097 21.26181 16.11169       24.28846 
1 1 1 5   1  22 f 53.70568 14.20840  9.130423       4.634240  9.130423       4.634240  0.000000       0.000000  53.70568 14.20840 ?        ?        ?              ?        
1 1 1 5   1  23 o 51.76884 11.37750  7.816429       4.540099  -0.5276955     7.143980  13.46965       5.880276  38.70033 16.75733 64.83734 15.39420 -26.13701      22.75499 
1 1 1 5   1  24 o 197.5755 7.793477  117.7939       9.037643  125.1261       14.39863  113.0273       11.60940  202.2858 11.90172 192.8651 10.06490 9.420624       15.58695 
1 1 1 5   1  25 o 53.18974 11.63028  6.964509       3.712423  14.11594       7.513390  4.654593       4.270093  65.66055 18.39707 40.71893 14.23382 24.94162       23.26056 
1 1 1 5   1  26 o 129.1158 7.336287  50.04694       5.543096  55.48487       8.979003  46.69830       7.046040  134.4493 11.16666 123.7822 9.517890 10.66717       14.67257 
1 1 1 5   1  27 o 50.99210 9.505066  8.499066       3.086653  4.936431       4.501059  11.66179       4.240919  41.59680 14.60959 60.38739 12.16326 -18.79060      19.01013 
1 1 1 5   1  28 f 215.8535 8.423883  147.4012       10.55638  158.7921       13.75366  131.0700       16.46836  227.3102 10.11703 204.3969 13.47193 22.91330       16.84777 
1 1 1 5   1  29 o 37.33113 10.46040  2.255224       3.820874  -8.854429      7.967866  5.572833       4.354160  31.88890 15.18448 42.77336 14.39137 -10.88446      20.92080 
1 1 1 5   1  30 o 192.7953 8.368563  120.9675       9.214487  137.5637       12.00702  97.18943       14.37206  211.1090 9.510038 174.4817 13.77282 36.62738       16.73713 
1 1 1 5   1  31 o 88.50621 12.27745  27.41282       5.220947  25.85091       11.22608  27.84389       5.897561  82.77412 22.21367 94.23830 10.46402 -11.46418      24.55490 
1 1 1 5   1  32 o 78.78117 12.45658  20.21500       5.869047  0.000000       0.000000  20.21500       5.869047  ?        ?        78.78117 12.45658 ?              ?        
1 1 1 5   1  33 o 34.06068 14.31439  1.955772       4.942732  1.955772       4.942732  0.000000       0.000000  34.06068 14.31439 ?        ?        ?              ?        
1 1 1 5   1  34 o 63.04902 15.82613  16.49060       5.482545  15.67541       5.660187  28.86966       22.05690  64.47353 14.96707 61.62450 27.88999 2.849033       31.65225 
1 1 1 5   2  0  o 138.3015 8.038625  56.89259       6.519072  55.00262       8.365819  59.81453       10.40202  135.4413 10.32787 141.1617 12.32124 -5.720367      16.07725 
1 1 1 5   2  1  o 539.6383 18.02417  901.7516       55.61916  825.1575       91.09012  947.2833       70.23125  519.5980 29.31282 559.6787 20.98192 -40.08075      36.04833 
1 1 1 5   2  2  o 412.5550 13.41291  513.7519       32.11835  514.1415       52.11132  513.5132       40.78628  412.2080 21.13826 412.9020 16.51661 -0.6939697     26.82582 
1 1 1 5   2  3  f 232.4027 14.48597  179.9408       13.93408  140.8963       34.85918  187.3656       15.20134  214.8536 27.12865 249.9517 10.16903 -35.09813      28.97194 
1 1 1 5   2  4  o 448.3704 27.60480  649.4396       46.38345  602.0622       134.6859  655.8146       49.40562  430.7111 52.28653 466.0298 17.72623 -35.31866      55.20960 
1 1 1 5   2  5  o 256.3818 7.487242  197.2834       11.47830  202.6167       16.33453  192.0810       16.13288  259.8113 10.51241 252.9523 10.66417 6.858932       14.97448 
1 1 1 5   2  6  o 448.7832 19.04122  610.4737       51.10667  610.4737       51.10667  0.000000       0.000000  448.7832 19.04122 ?        ?        ?              ?        
1 1 1 5   2  7  o 101.3252 5.572814  29.24018       3.196299  26.37065       3.857161  35.52934       5.710295  93.81803 6.874406 108.8324 8.773116 -15.01440      11.14563 
1 1 1 5   2  8  o 116.0539 6.289758  41.47365       4.207804  45.22029       5.434220  35.86385       6.649508  122.8314 7.397444 109.2765 10.17458 13.55486       12.57952 
1 1 1 5   2  9  o 170.8335 7.022479  88.78194       7.006848  93.70505       9.135670  81.74838       10.91963  176.7458 8.642610 164.9211 11.07096 11.82472       14.04496 
1 1 1 5   2  10 f 503.7685 15.67973  774.7528       47.13554  719.3855       66.87161  829.4237       66.44981  485.4765 23.03177 522.0605 21.28270 -36.58395      31.35946 
1 1 1 5   2  11 o 406.4090 12.92686  499.5486       31.41794  504.7312       44.72308  494.4988       44.14589  408.4834 18.30674 404.3345 18.25590 4.148926       25.85371 
1 1 1 5   2  12 o 580.2853 17.52652  1026.450       60.67992  1113.292       86.19846  941.1388       85.43537  605.0406 23.82147 555.5300 25.71484 49.51062       35.05304 
1 1 1 5   2  13 o 315.3456 9.176608  298.0352       17.19344  293.3440       22.95339  304.0324       25.95224  312.5961 12.27770 318.0950 13.64180 -5.498871      18.35322 
1 1 1 5   2  14 o 513.5342 18.97904  805.9913       55.32621  791.8745       93.91380  813.4950       68.46899  508.6185 30.87386 518.4500 22.08212 -9.831421      37.95807 
1 1 1 5   2  15 o 146.5908 7.715080  64.19332       6.734320  67.21030       10.09135  61.77099       9.042310  149.6675 11.27393 143.5141 10.53510 6.153397       15.43016 
1 1 1 5   2  16 o 498.2219 15.01976  755.2373       44.51390  727.6151       65.73110  778.6366       60.49828  489.3653 22.45905 507.0785 19.94902 -17.71323      30.03951 
1 1 1 5   2  17 o 737.1536 28.92512  1679.672       127.5203  0.000000       0.000000  1679.672       127.5203  ?        ?        737.1536 28.92512 ?              ?        
1 1 1 5   2  18 o 386.5830 14.32696  451.4937       33.12402  0.000000       0.000000  451.4937       33.12402  ?        ?        386.5830 14.32696 ?              ?        
1 1 1 5   2  19 f 147.0579 9.500901  62.26649       6.538357  60.47172       7.214262  70.52072       15.47123  141.8916 8.501372 152.2242 16.99397 -10.33264      19.00180 
1 1 1 5   2  20 o 645.2114 23.61810  1362.968       71.88824  1374.580       80.59364  1317.759       159.0213  667.8624 20.17751 622.5603 42.70980 45.30212       47.23621 
1 1 1 5   2  21 o 325.2823 10.24039  318.3990       19.44491  341.5511       31.54380  304.2090       24.69506  334.1093 15.78626 316.4554 13.04822 17.65396       20.48077 
1 1 1 5   2  22 o 165.7273 6.612290  84.23734       6.450807  95.20269       8.805207  71.53368       9.477480  177.7273 8.283983 153.7273 10.30850 23.99992       13.22458 
1 1 1 5   2  23 o 419.0682 10.42583  542.2203       25.88826  549.8716       34.51846  532.3837       39.13822  423.3507 13.63342 414.7858 15.77724 8.564941       20.85165 
1 1 1 5   2  24 o 70.75923 10.27785  15.23161       4.349423  15.23161       4.349423  0.000000       0.000000  70.75923 10.27785 ?        ?        ?              ?        
1 1 1 5   2  25 o 317.4879 9.749336  310.6548       17.63507  306.9299       21.81389  317.6818       29.96164  316.4171 11.52728 318.5588 15.72641 -2.141754      19.49867 
1 1 1 5   2  26 o 143.0174 8.428502  62.71986       6.759194  64.01550       11.85540  62.09586       8.227368  143.3657 13.82689 142.6690 9.642397 0.6967316      16.85700 
1 1 1 5   2  27 o 141.1158 9.370418  62.30634       7.636282  61.37579       12.45896  62.86625       9.664357  139.4771 14.93594 142.7546 11.31974 -3.277512      18.74084 
1 1 1 5   2  28 o 126.3219 7.662803  49.03285       5.689198  50.50118       8.961299  48.04145       7.363468  127.5521 11.74728 125.0917 9.842546 2.460342       15.32561 
1 1 1 5   2  29 o 65.52695 9.119791  13.04856       3.454620  10.08835       4.388173  17.87374       5.602466  55.52021 13.37432 75.53368 12.40202 -20.01348      18.23958 
1 1 1 5   2  30 o 44.21331 16.06937  5.669348       5.494855  0.000000       0.000000  5.669348       5.494855  ?        ?        44.21331 16.06937 ?              ?        
1 1 1 5   2  31 o 63.19332 12.79103  14.02898       4.198640  14.42528       4.493400  11.30219       11.78660  67.56461 11.12012 58.82202 23.03877 8.742592       25.58207 
1 1 1 5   2  32 o 47.79677 13.29758  6.955493       4.493397  7.648977       4.752340  1.107062       13.80095  47.18049 14.98579 48.41304 21.97109 -1.232548      26.59516 
1 1 1 5   2  33 o 140.7653 7.365531  64.50396       6.178364  65.14522       8.427649  63.75886       9.084308  142.0507 9.920113 139.4798 10.89016 2.570953       14.73106 
1 1 1 5   2  34 o 28.17989 8.953341  -0.2158474     2.971171  0.1727538      3.568611  -1.093863      5.364118  26.62309 11.67986 29.73669 13.57314 -3.113600      17.90668 
1 1 1 5   3  0  o 848.0515 25.41594  2235.004       128.8459  2161.817       182.3956  2307.904       182.0361  833.6172 36.58486 862.4857 35.29062 -28.86841      50.83187 
1 1 1 5   3  1  o 634.0098 14.87465  1216.137       56.32399  1175.865       77.23697  1261.877       82.31348  622.9444 20.73145 645.0753 21.33606 -22.13086      29.74929 
1 1 1 5   3  2  o 391.9020 24.28168  484.8725       38.57521  464.3902       103.5977  488.1695       41.56408  381.6816 45.38398 402.1223 17.28278 -20.44070      48.56336 
1 1 1 5   3  3  o 408.3533 25.37073  535.2209       41.44882  498.7993       111.9975  541.0010       44.61674  393.5868 47.57970 423.1198 17.63146 -29.53299      50.74146 
1 1 1 5   3  4  o 347.7898 13.79560  364.2003       28.69484  364.2003       28.69484  0.000000       0.000000  347.7898 13.79560 ?        ?        ?              ?        
1 1 1 5   3  5  o 338.8193 15.28603  346.3891       30.97484  346.3891       30.97484  0.000000       0.000000  338.8193 15.28603 ?        ?        ?              ?        
1 1 1 5   3  6  o 149.4694 7.472151  68.66499       6.520249  77.68176       8.732306  57.30337       9.802204  160.9057 9.074262 138.0332 11.87392 22.87251       14.94430 
1 1 1 5   3  7  o 407.5638 13.21479  503.9158       32.13740  502.5672       43.96955  505.4625       47.08893  407.1748 18.05614 407.9528 19.30024 -0.7779846     26.42959 
1 1 1 5   3  8  o 160.5533 7.021218  78.48141       6.623936  84.67712       8.814560  70.44336       10.03992  168.0072 8.772564 153.0995 10.96504 14.90765       14.04244 
1 1 1 5   3  9  o 363.4880 11.15208  395.4337       24.11261  344.5490       32.54505  457.3584       35.90238  337.7161 16.11339 389.2600 15.42188 -51.54391      22.30416 
1 1 1 5   3  10 o 281.7815 10.28930  240.0029       17.21954  232.1842       25.67562  246.3944       23.21420  277.4581 15.47310 286.1049 13.56695 -8.646851      20.57860 
1 1 1 5   3  11 o 283.4818 9.617720  242.5452       16.17918  234.4806       24.21619  249.0475       21.74450  279.0972 14.50788 287.8663 12.63026 -8.769073      19.23544 
1 1 1 5   3  12 o 371.3004 12.18924  416.1972       26.93483  409.4145       39.94015  421.8549       36.47805  368.3627 18.12958 374.2380 16.29811 -5.875336      24.37848 
1 1 1 5   3  13 o 590.6550 16.15034  1058.411       55.82634  1064.811       72.04090  1048.792       88.32551  593.6924 20.28950 587.6176 25.13304 6.074890       32.30067 
1 1 1 5   3  14 f 307.5699 9.095095  284.2162       16.62350  285.3921       22.31304  282.7494       24.92093  308.3593 12.09916 306.7805 13.58283 1.578827       18.19019 
1 1 1 5   3  15 o 400.4022 14.65935  476.1096       32.76987  511.1053       58.76592  460.3167       39.47763  410.0563 23.96270 390.7481 16.89305 19.30823       29.31870 
1 1 1 5   3  16 f 229.4008 11.33894  158.0854       15.55656  0.000000       0.000000  158.0854       15.55656  ?        ?        229.4008 11.33894 ?              ?        
1 1 1 5   3  17 o 419.1818 28.59281  588.0519       47.69881  598.2094       51.46567  526.1840       127.0157  443.5648 19.40056 394.7987 53.79417 48.76605       57.18561 
1 1 1 5   3  18 o 305.7715 10.86243  281.3953       19.86416  281.3953       19.86416  0.000000       0.000000  305.7715 10.86243 ?        ?        ?              ?        
1 1 1 5   3  19 o 112.1202 7.010695  38.40794       4.605256  41.30865       6.082899  34.51264       7.049011  117.2404 8.675352 107.0001 11.01534 10.24031       14.02139 
1 1 1 5   3  20 o 323.6028 9.045637  311.2086       17.14455  289.1418       21.81509  346.8544       27.72629  309.2077 11.79670 337.9979 13.71613 -28.79016      18.09127 
1 1 1 5   3  21 o 271.9861 8.530039  220.9082       13.32587  212.1923       16.52712  237.1039       22.52885  264.9355 10.43064 279.0367 13.49993 -14.10123      17.06008 
1 1 1 5   3  22 f 148.2845 6.686742  66.34708       5.870494  65.56213       7.751436  67.40289       8.989795  147.3675 8.794966 149.2016 10.07465 -1.834061      13.37348 
1 1 1 5   3  23 o 199.6391 6.989202  119.6313       8.248986  113.0111       10.75815  129.0768       12.85036  193.1672 9.312321 206.1111 10.42480 -12.94389      13.97840 
1 1 1 5   3  24 o 94.66129 11.24891  30.22738       5.696758  23.04372       9.571861  34.16758       7.088962  83.56562 19.50727 105.7570 11.20798 -22.19135      22.49783 
1 1 1 5   3  25 o 191.1691 8.439847  109.2136       9.458303  128.3961       15.33705  97.44098       12.01510  204.0493 12.56784 178.2890 11.26826 25.76030       16.87969 
1 1 1 5   3  26 o 79.52486 9.902431  22.58522       4.119639  27.32623       5.099426  13.67740       6.989905  94.73151 9.000789 64.31820 17.64138 30.41331       19.80486 
1 1 1 5   3  27 o 176.5738 9.091389  97.17436       9.465586  97.04863       14.63345  97.26482       12.41192  175.8653 13.91298 177.2822 11.70651 -1.416946      18.18278 
1 1 1 5   3  28 o 72.87988 14.83469  17.38924       6.246095  0.000000       0.000000  17.38924       6.246095  ?        ?        72.87988 14.83469 ?              ?        
1 1 1 5   3  29 o 173.6484 15.10447  103.2961       13.38904  103.5728       15.50581  102.4851       26.54584  180.1940 14.38824 167.1027 26.56236 13.09131       30.20894 
1 1 1 5   3  30 o 154.0826 12.96776  79.81995       8.150972  79.83700       8.816751  79.71971       21.38164  160.8040 9.167808 147.3613 24.26114 13.44264       25.93553 
1 1 1 5   3  31 o 72.70738 9.274437  16.91298       3.865621  11.57441       5.088412  24.19903       5.944509  58.17818 14.63696 87.23658 11.39386 -29.05840      18.54887 
1 1 1 5   3  32 o 99.94817 7.801959  32.61360       4.577230  35.26566       6.111710  29.22600       6.907448  105.4652 9.689628 94.43111 12.23084 11.03411       15.60392 
1 1 1 5   3  33 o 76.90474 8.963226  19.84276       3.996012  17.22441       5.191992  23.64760       6.258759  70.37782 12.80718 83.43166 12.54328 -13.05384      17.92645 
1 1 1 5   3  34 o 33.22363 9.659599  2.778019       3.023442  3.146076       3.758094  2.102699       5.090547  33.03635 12.98785 33.41090 14.30200 -0.3745461     19.31920 
1 1 1 5   4  0  o 121.8057 9.261217  44.50795       6.746551  0.000000       0.000000  44.50795       6.746551  ?        ?        121.8057 9.261217 ?              ?        
1 1 1 5   4  1  o 419.1155 18.49767  532.0447       46.36573  0.000000       0.000000  532.0447       46.36573  ?        ?        419.1155 18.49767 ?              ?        
1 1 1 5   4  2  o 311.3995 14.74363  292.4035       27.45799  292.4035       27.45799  0.000000       0.000000  311.3995 14.74363 ?        ?        ?              ?        
1 1 1 5   4  3  o 113.0924 8.098745  38.34550       5.477693  38.34550       5.477693  0.000000       0.000000  113.0924 8.098745 ?        ?        ?              ?        
1 1 1 5   4  4  o 75.09329 5.526898  17.01579       2.275809  17.18691       2.728317  16.62439       4.126227  75.75615 6.021860 74.43043 9.269500 1.325722       11.05380 
1 1 1 5   4  5  o 193.9395 7.277461  113.0178       8.432634  119.2765       11.96411  106.8391       11.88735  199.2982 10.03762 188.5808 10.54002 10.71744       14.55492 
1 1 1 5   4  6  o 344.6863 9.833838  358.1519       20.26835  367.4081       28.79624  349.0642       28.53314  349.1227 13.79150 340.2500 14.02184 8.872711       19.66768 
1 1 1 5   4  7  o 299.5690 9.221437  270.2267       16.51318  281.6784       23.49208  259.0419       23.21668  305.8739 12.84200 293.2640 13.23717 12.60992       18.44287 
1 1 1 5   4  8  o 177.4951 7.331141  95.16912       7.725224  82.76544       11.00391  107.2238       10.84799  165.9696 11.08593 189.0207 9.596079 -23.05107      14.66228 
1 1 1 5   4  9  o 116.3346 7.043839  40.86961       4.866818  36.00318       6.970811  45.49761       6.797887  109.5064 10.64382 123.1628 9.228858 -13.65643      14.08768 
1 1 1 5   4  10 o 419.7159 13.50800  540.5007       33.40726  461.1107       48.98285  609.5452       45.67990  389.9852 21.00147 449.4467 16.99420 -59.46149      27.01600 
1 1 1 5   4  11 o 365.4467 11.26046  400.9044       24.53601  417.8074       36.41625  386.8519       33.20411  372.4094 16.35040 358.4840 15.48730 13.92538       22.52092 
1 1 1 5   4  12 f 479.1973 14.81166  694.6528       42.41859  668.9234       60.23961  719.9584       59.74137  470.2716 21.41840 488.1230 20.46443 -17.85138      29.62332 
1 1 1 5   4  13 o 37.87624 10.11989  2.292241       2.094871  5.467345       6.525467  1.927415       2.211952  47.67324 17.48341 28.07925 10.19702 19.59399       20.23978 
1 1 1 5   4  14 o 224.2945 11.50194  156.8629       13.37774  140.6720       25.90957  162.7482       15.62103  215.6995 20.08467 232.8895 11.21537 -17.18997      23.00388 
1 1 1 5   4  15 o 222.4270 13.42390  150.1736       12.62539  150.3704       13.67830  149.0406       32.81494  223.8568 10.21682 220.9971 24.82783 2.859680       26.84780 
1 1 1 5   4  16 o 182.4797 13.21314  97.45756       13.86329  88.99346       17.07645  113.8206       23.74321  171.5351 16.64556 193.4243 20.52495 -21.88922      26.42628 
1 1 1 5   4  17 o 229.4842 8.850270  159.2936       11.97721  155.1939       18.41595  162.2990       15.76744  226.7560 13.57967 232.2124 11.35349 -5.456482      17.70054 
1 1 1 5   4  18 o 701.0050 21.98162  1555.613       91.93340  1570.082       134.9585  1543.086       125.5750  702.7299 32.11187 699.2802 30.02656 3.449646       43.96324 
1 1 1 5   4  19 o 346.1530 10.17077  363.7757       20.91175  363.5109       27.99165  364.1102       31.45835  346.3174 13.51474 345.9887 15.20295 0.3287354      20.34153 
1 1 1 5   4  20 o 427.2342 12.03334  564.9154       29.02766  575.2623       35.82785  545.1473       49.52207  434.8673 13.77583 419.6011 19.73404 15.26624       24.06669 
1 1 1 5   4  21 o 217.0526 8.510771  141.9740       10.95984  152.3136       16.79826  134.3104       14.46193  223.7236 12.55469 210.3816 11.49402 13.34203       17.02154 
1 1 1 5   4  22 o 102.6067 7.120188  32.21105       4.305808  33.97913       5.725727  29.90972       6.532353  106.0137 9.030721 99.19973 11.01065 6.813957       14.24038 
1 1 1 5   4  23 o 130.3074 6.746027  51.33562       5.210673  50.23744       6.891801  52.80112       7.961393  128.7981 8.946992 131.8167 10.09886 -3.018661      13.49205 
1 1 1 5   4  24 o 146.7169 6.855597  64.79684       5.938198  61.47067       7.719582  69.61760       9.293507  142.3081 9.070220 151.1257 10.28241 -8.817612      13.71119 
1 1 1 5   4  25 o 190.4630 7.085469  110.5353       7.959825  109.4143       10.40887  112.1142       12.35291  189.6180 9.178629 191.3079 10.79668 -1.689865      14.17094 
1 1 1 5   4  26 o 151.8911 8.324761  71.34932       7.551528  68.76935       10.83005  73.79064       10.53501  149.0584 12.14864 154.7239 11.38495 -5.665436      16.64952 
1 1 1 5   4  27 o 41.36152 17.24034  2.049708       7.081789  2.049708       7.081789  0.000000       0.000000  41.36152 17.24034 ?        ?        ?              ?        
1 1 1 5   4  28 o 196.5212 9.341942  118.4690       10.97976  118.4690       10.97976  0.000000       0.000000  196.5212 9.341942 ?        ?        ?              ?        
1 1 1 5   4  29 o 103.9855 10.27120  34.48000       6.183213  35.43995       10.12038  33.90825       7.810473  104.2635 16.22999 103.7075 12.59275 0.5559769      20.54240 
1 1 1 5   4  30 o 113.4805 9.875634  41.08604       6.393233  43.58008       10.88970  39.77428       7.897545  114.8365 15.85585 112.1245 11.77729 2.712044       19.75127 
1 1 1 5   4  31 o 152.5941 9.513817  75.57880       8.464409  79.94501       13.68690  72.87473       10.77118  154.7246 14.79107 150.4636 11.96976 4.261002       19.02763 
1 1 1 5   4  32 o 200.5975 7.924188  131.6024       9.293342  134.1026       12.05632  127.9419       14.58822  204.8356 9.841538 196.3595 12.42236 8.476196       15.84838 
1 1 1 5   4  33 o 88.37049 8.182823  25.58497       4.256377  20.52947       5.558324  32.75257       6.618335  77.77217 11.95015 98.96881 11.18160 -21.19664      16.36565 
1 1 1 5   5  0  o 437.4234 19.27691  581.0982       50.42963  581.0982       50.42963  0.000000       0.000000  437.4234 19.27691 ?        ?        ?              ?        
1 1 1 5   5  1  o 24.69311 6.756350  1.161073       1.417849  0.9908425      2.112817  1.300541       1.912411  24.60972 9.718130 24.77650 9.388877 -0.1667805     13.51270 
1 1 1 5   5  2  o 325.9583 10.67561  320.8273       20.63032  378.9026       29.80505  267.4109       28.58456  354.4897 14.05853 297.4268 16.06960 57.06299       21.35122 
1 1 1 5   5  3  o 290.9516 9.906238  255.2432       17.22359  268.9559       24.51405  241.8746       24.20457  298.7179 13.72169 283.1852 14.29159 15.53271       19.81248 
1 1 1 5   5  4  o 100.4748 6.869822  30.77781       4.037936  23.55183       5.730319  37.90469       5.690893  88.53078 10.82276 112.4189 8.464372 -23.88814      13.73964 
1 1 1 5   5  5  o 78.10759 7.216034  18.69634       3.172672  25.09689       4.620328  12.98553       4.364282  91.47857 8.445147 64.73660 11.70317 26.74197       14.43207 
1 1 1 5   5  6  f 307.8206 10.34116  285.6695       19.03119  296.0873       27.09332  275.5227       26.73852  313.3889 14.45547 302.2523 14.79182 11.13666       20.68232 
1 1 1 5   5  7  o 314.7194 10.55444  299.0762       19.77863  334.3244       28.18036  264.8554       27.76663  333.1546 14.14342 296.2841 15.66998 36.87051       21.10888 
1 1 1 5   5  8  o 217.7586 8.097733  142.6340       10.52123  146.0928       14.50019  138.7881       15.28971  220.5883 10.99119 214.9290 11.89482 5.659348       16.19547 
1 1 1 5   5  9  o 217.8627 7.981165  143.1271       10.26686  138.1262       15.67618  146.8834       13.58614  214.4436 12.22309 221.2818 10.26607 -6.838211      15.96233 
1 1 1 5   5  10 o 208.8812 8.016475  130.3326       9.929087  135.2248       15.17885  126.6735       13.12722  212.2526 11.95748 205.5099 10.68055 6.742737       16.03295 
1 1 1 5   5  11 o 812.4564 30.71679  2020.219       149.2527  0.000000       0.000000  2020.219       149.2527  ?        ?        812.4564 30.71679 ?              ?        
1 1 1 5   5  12 f 667.0204 24.98532  1351.399       99.67137  0.000000       0.000000  1351.399       99.67137  ?        ?        667.0204 24.98532 ?              ?        
1 1 1 5   5  13 o 364.8923 15.28314  400.7146       33.35213  400.7146       33.35213  0.000000       0.000000  364.8923 15.28314 ?        ?        ?              ?        
1 1 1 5   5  14 o 243.5511 15.58973  172.7503       18.25202  167.8814       20.32121  193.0721       41.51612  236.1404 14.38908 250.9619 27.66067 -14.82149      31.17946 
1 1 1 5   5  15 f 921.6432 27.34883  2693.412       150.7342  2735.807       213.4584  2651.245       212.8833  929.2389 38.40958 914.0475 38.94275 15.19141       54.69765 
1 1 1 5   5  16 o 206.2696 10.43767  128.4550       12.12021  128.9899       21.05686  128.1899       14.82168  206.2216 17.07313 206.3175 12.01199 -0.9585571E-01 20.87533 
1 1 1 5   5  17 o 294.7643 11.74916  254.4895       19.64966  294.2591       34.62528  235.5976       23.86472  310.5201 18.64478 279.0085 14.30186 31.51166       23.49832 
1 1 1 5   5  18 o 450.9744 13.13434  617.7510       35.22385  575.8883       46.87119  672.0706       53.39135  433.8611 18.06379 468.0876 19.07205 -34.22641      26.26868 
1 1 1 5   5  19 o 413.5260 13.32904  526.6140       32.82705  530.4372       48.75182  523.4426       44.40145  414.3528 19.67316 412.6992 17.98943 1.653687       26.65807 
1 1 1 5   5  20 o 113.7477 8.560590  41.60877       5.276903  33.31164       9.183620  45.69846       6.447555  104.3680 14.71297 123.1273 8.755768 -18.75932      17.12118 
1 1 1 5   5  21 o 221.1281 7.816221  148.6324       10.29961  150.2704       14.03140  146.7186       15.16641  222.6042 10.53954 219.6521 11.54519 2.952042       15.63244 
1 1 1 5   5  22 o 88.09159 6.728743  23.81968       3.498073  20.33264       5.094150  26.93108       4.811948  81.79605 10.41341 94.38713 8.524362 -12.59108      13.45749 
1 1 1 5   5  23 o 224.5456 8.049092  155.5443       10.35572  159.3056       13.01108  149.0432       17.10536  229.0306 9.498904 220.0606 12.99701 8.969971       16.09818 
1 1 1 5   5  24 o 212.0093 11.14296  137.7117       14.12868  0.000000       0.000000  137.7117       14.12868  ?        ?        212.0093 11.14296 ?              ?        
1 1 1 5   5  25 o 84.39677 10.16975  21.79469       5.133133  21.79469       5.133133  0.000000       0.000000  84.39677 10.16975 ?        ?        ?              ?        
1 1 1 5   5  26 o 114.9400 9.145358  40.34087       6.286634  40.34087       6.286634  0.000000       0.000000  114.9400 9.145358 ?        ?        ?              ?        
1 1 1 5   5  27 o 110.9690 6.754655  37.67198       4.442902  31.28574       6.110999  44.83251       6.470858  100.8430 10.13258 121.0950 8.934892 -20.25200      13.50931 
1 1 1 5   5  28 o 35.69904 10.03911  2.483638       3.124866  2.562009       3.920717  2.347157       5.173953  34.32186 13.33039 37.07621 15.01451 -2.754353      20.07822 
1 1 1 5   5  29 o 84.81364 8.304574  21.95516       4.134244  19.31590       5.264824  26.20027       6.677084  78.54729 11.20744 91.08000 12.25794 -12.53271      16.60915 
1 1 1 5   5  30 o 141.2089 7.604839  63.82419       6.180201  67.08778       7.888906  58.63897       9.943806  147.0552 8.969948 135.3626 12.28309 11.69266       15.20968 
1 1 1 5   5  31 o 147.0128 9.018167  69.72024       7.410615  74.58132       13.13937  67.45261       8.974141  148.4259 14.80194 145.5996 10.30591 2.826294       18.03633 
1 1 1 5   5  32 o 75.88483 12.78161  23.56740       5.562033  18.69455       10.36071  25.54032       6.592549  64.82513 22.19767 86.94451 12.67841 -22.11938      25.56323 
1 1 1 5   5  33 o 88.61255 11.48978  30.36059       5.301932  29.01170       9.770953  30.92349       6.311996  81.45665 20.16459 95.76845 11.02041 -14.31180      22.97956 
1 1 1 5   6  0  o 388.9545 12.28019  457.8926       28.54651  479.4204       40.52356  436.6862       40.21987  398.1224 17.01941 379.7865 17.70740 18.33591       24.56038 
1 1 1 5   6  1  o 245.1023 8.817318  180.8055       12.92042  176.9749       18.37750  184.5497       18.16875  242.5100 12.67099 247.6946 12.26485 -5.184601      17.63464 
1 1 1 5   6  2  o 73.86310 6.726488  16.43480       2.959504  15.03258       4.239116  17.76809       4.133619  70.76360 10.01657 76.96259 8.980581 -6.198997      13.45298 
1 1 1 5   6  3  o 129.3377 6.829947  50.14426       5.269718  55.27363       7.590332  45.37125       7.321926  135.7303 9.350560 122.9451 9.957899 12.78519       13.65989 
1 1 1 5   6  4  o 340.5969 11.14549  350.3851       22.67593  332.2869       32.17358  368.2490       31.96465  331.7596 16.21547 349.4342 15.29531 -17.67468      22.29099 
1 1 1 5   6  5  o 543.3998 16.52286  900.0084       53.66193  865.1621       76.02019  934.6157       75.75933  532.6967 23.86177 554.1029 22.86122 -21.40625      33.04572 
1 1 1 5   6  6  f 361.6012 10.82687  394.9796       23.32258  407.3802       31.91874  380.7750       34.16159  367.8453 14.50889 355.3571 16.07410 12.48816       21.65375 
1 1 1 5   6  7  o 342.8616 11.19978  354.1223       22.96390  355.5337       32.69111  352.7473       32.26480  343.5243 15.91204 342.1989 15.76537 1.325378       22.39955 
1 1 1 5   6  8  o 408.9196 12.88577  506.6137       31.35646  532.6083       42.99722  477.0845       45.82743  420.3866 17.10193 397.4525 19.27942 22.93414       25.77154 
1 1 1 5   6  9  o 46.65374 8.003224  7.332262       1.914506  7.942128       2.127705  4.738417       4.387997  51.50502 6.907414 41.80247 14.43932 9.702553       16.00645 
1 1 1 5   6  10 o 193.7888 12.11370  113.8511       11.61223  111.7986       24.66107  114.4358       13.16279  192.2613 21.44736 195.3164 11.26842 -3.055084      24.22739 
1 1 1 5   6  11 o 369.3010 14.87659  410.1699       32.85717  410.1699       32.85717  0.000000       0.000000  369.3010 14.87659 ?        ?        ?              ?        
1 1 1 5   6  12 o 463.3582 30.53354  668.4441       53.87749  666.0892       57.33737  686.2088       157.4828  469.1327 20.43600 457.5838 57.54614 11.54886       61.06708 
1 1 1 5   6  13 o 124.8974 6.512129  47.20029       4.810927  43.36355       7.176728  50.33146       6.483345  120.2150 9.982093 129.5799 8.365950 -9.364906      13.02426 
1 1 1 5   6  14 o 272.4822 9.120886  223.3763       14.84276  207.4034       20.69163  240.3077       21.30342  262.4138 13.18444 282.5505 12.60686 -20.13669      18.24177 
1 1 1 5   6  15 o 88.02382 7.252964  22.27511       3.497343  25.82686       6.603508  20.89046       4.123079  92.60696 11.92298 83.44068 8.262235 9.166283       14.50593 
1 1 1 5   6  16 o 483.8758 13.58758  715.3937       39.31859  725.0444       55.92589  705.9617       55.28935  487.1122 19.19718 480.6393 19.23428 6.472900       27.17516 
1 1 1 5   6  17 o 386.9795 11.27432  455.7423       26.09060  461.0591       37.20955  450.6001       36.59354  389.1813 15.98660 384.7776 15.90187 4.403625       22.54864 
1 1 1 5   6  18 o 127.5518 10.14750  47.56852       7.296085  55.27573       13.04346  44.05884       8.801919  134.4754 16.21823 120.6281 12.20064 13.84740       20.29499 
1 1 1 5   6  19 o 351.5509 9.794283  375.1581       20.50420  360.0273       27.53701  393.9860       30.71768  343.8512 13.39060 359.2506 14.29699 -15.39944      19.58857 
1 1 1 5   6  20 o 272.3769 9.937016  228.6983       15.97752  216.9941       24.25725  237.6673       21.23450  265.5974 15.27114 279.1564 12.71886 -13.55905      19.87403 
1 1 1 5   6  21 o 135.4343 8.544077  58.60992       6.545611  46.06702       10.40141  66.83405       8.422451  122.3355 14.21652 148.5331 9.481326 -26.19753      17.08815 
1 1 1 5   6  22 o 284.0462 13.94129  249.1081       23.68309  0.000000       0.000000  249.1081       23.68309  ?        ?        284.0462 13.94129 ?              ?        
1 1 1 5   6  23 o 291.3029 20.53078  291.7507       21.87424  291.7464       23.26493  291.7833       64.23080  307.6970 12.64248 274.9088 39.06685 32.78818       41.06155 
1 1 1 5   6  24 o 416.7185 13.98334  541.2510       34.84978  541.2510       34.84978  0.000000       0.000000  416.7185 13.98334 ?        ?        ?              ?        
1 1 1 5   6  25 o 113.9661 7.731328  40.95721       4.954955  43.22030       6.159381  36.80656       8.341515  119.1436 8.644107 108.7886 12.82081 10.35503       15.46266 
1 1 1 5   6  26 f 204.5516 9.135368  128.3076       10.98108  143.9485       17.57232  118.2863       14.06571  214.0143 13.72903 195.0889 12.05543 18.92534       18.27074 
1 1 1 5   6  27 o 82.95889 8.368617  21.44163       4.031580  21.43603       5.131338  21.45066       6.516892  83.35220 10.29360 82.56558 13.19761 0.7866135      16.73723 
1 1 1 5   6  28 o 120.4400 6.580089  44.67746       4.739494  44.29735       6.667074  45.06579       6.738814  119.9260 9.295564 120.9541 9.315727 -1.028076      13.16018 
1 1 1 5   6  29 o 91.44502 8.588618  27.06841       4.552567  29.23641       5.933055  23.96424       7.099395  96.75551 10.25313 86.13454 13.78154 10.62096       17.17724 
1 1 1 5   6  30 o 38.48215 10.11775  4.206965       3.185117  5.632406       3.970274  1.632959       5.335201  41.64170 13.73553 35.32259 14.85970 6.319111       20.23550 
1 1 1 5   6  31 o 91.65362 8.102276  26.92214       4.346673  24.98471       5.530210  30.05354       7.030688  88.04432 10.50253 95.26292 12.34035 -7.218597      16.20455 
1 1 1 5   6  32 o 68.64886 10.99700  13.69256       4.774928  34.12517       8.786255  5.128657       5.688238  96.95256 15.15299 40.34518 15.94124 56.60738       21.99400 
1 1 1 5   6  33 f 27.60170 8.797090  -0.4822710     3.044400  -0.8634189     4.073493  0.000000       4.582112  26.28987 11.93317 28.91354 12.92883 -2.623667      17.59418 
1 1 1 5   7  0  o 441.8991 13.64763  590.8470       36.06597  600.5065       51.20279  581.3354       50.80945  445.5058 19.21737 438.2924 19.38359 7.213409       27.29525 
1 1 1 5   7  1  o 163.2462 7.239676  79.93545       7.067237  81.00640       10.09678  78.90677       9.895426  164.3160 10.27441 162.1763 10.20236 2.139709       14.47935 
1 1 1 5   7  2  o 399.6492 12.56661  482.2349       30.03529  482.0601       42.62646  482.4074       42.32776  399.5630 17.83806 399.7355 17.70542 -0.1724854     25.13321 
1 1 1 5   7  3  o 126.1846 6.817336  47.73334       5.143413  48.24171       7.374420  47.25178       7.177350  126.8357 9.721649 125.5334 9.560011 1.302277       13.63467 
1 1 1 5   7  4  o 209.6068 8.201324  131.8991       10.27666  131.4291       14.73503  132.3443       14.33980  209.2307 11.77550 209.9828 11.41861 -0.7520294     16.40265 
1 1 1 5   7  5  o 332.8651 10.93035  333.4596       21.75754  332.0950       30.94036  334.7946       30.60204  332.1754 15.57441 333.5549 15.34040 -1.379517      21.86070 
1 1 1 5   7  6  o 231.9179 8.750445  161.6870       12.11907  153.0755       17.25127  170.0777       17.02880  225.7830 12.77567 238.0528 11.96092 -12.26985      17.50089 
1 1 1 5   7  7  o 417.0193 25.76742  563.1166       42.60044  501.3456       115.3136  572.8795       45.84349  398.0135 48.44360 436.0251 17.58004 -38.01163      51.53485 
1 1 1 5   7  8  o 202.9224 7.538020  123.3181       9.101338  121.8990       12.23400  125.0768       13.61969  201.6440 10.14464 204.2009 11.15227 -2.556915      15.07604 
1 1 1 5   7  9  o 434.5516 17.94448  569.3854       46.63570  569.3854       46.63570  0.000000       0.000000  434.5516 17.94448 ?        ?        ?              ?        
1 1 1 5   7  10 o 293.0078 9.928588  260.0682       17.25858  291.1380       24.05941  227.1341       24.77076  311.2933 12.92317 274.7224 15.07645 36.57098       19.85718 
1 1 1 5   7  11 o 208.3250 7.616866  130.0993       9.442911  128.6413       12.70343  131.8998       14.11668  207.0585 10.25845 209.5915 11.26192 -2.533005      15.23373 
1 1 1 5   7  12 o 425.7838 13.45590  549.7042       34.25880  542.6942       48.68947  556.5776       48.21257  423.0287 19.24504 428.5388 18.81152 -5.510040      26.91180 
1 1 1 5   7  13 o 250.5337 9.443093  189.5675       14.12134  180.3530       20.26299  198.2687       19.69049  244.5264 13.85580 256.5411 12.83374 -12.01474      18.88619 
1 1 1 5   7  14 o 348.0201 11.12691  366.1696       23.12497  353.4305       31.67274  380.7138       33.84224  341.6175 15.50241 354.4226 15.96583 -12.80511      22.25381 
1 1 1 5   7  15 o 160.1891 12.27801  77.44971       11.76271  77.44971       11.76271  0.000000       0.000000  160.1891 12.27801 ?        ?        ?              ?        
1 1 1 5   7  16 o 155.8417 7.030849  73.08996       6.504022  73.60953       9.831017  72.68553       8.673498  156.2675 10.51922 155.4158 9.331527 0.8516846      14.06170 
1 1 1 5   7  17 o 256.5264 9.103439  201.7358       13.77932  183.3538       20.65275  216.4831       18.49854  245.5308 14.06455 267.5220 11.56196 -21.99126      18.20688 
1 1 1 5   7  18 o 126.8927 7.750058  47.04161       5.774992  37.82351       7.435971  61.05187       9.167267  111.7526 11.12586 142.0328 10.79207 -30.28020      15.50012 
1 1 1 5   7  19 f 150.3495 9.034989  68.27707       8.124111  0.000000       0.000000  68.27707       8.124111  ?        ?        150.3495 9.034989 ?              ?        
1 1 1 5   7  20 o 246.6526 17.69743  200.3009       23.85014  203.8337       28.73962  192.4859       42.74547  254.6043 18.87422 238.7010 29.94260 15.90326       35.39486 
1 1 1 5   7  21 o 373.3563 14.56460  431.4827       32.52135  431.4827       32.52135  0.000000       0.000000  373.3563 14.56460 ?        ?        ?              ?        
1 1 1 5   7  22 o 236.2427 15.67531  181.5150       15.09023  181.4103       16.28646  182.1502       40.11560  243.4577 11.18554 229.0277 29.28728 14.43001       31.35062 
1 1 1 5   7  23 o 137.1829 7.663033  56.58160       5.859320  60.74077       10.52703  54.71473       7.052775  140.1944 12.55535 134.1714 8.789289 6.023010       15.32607 
1 1 1 5   7  24 o 116.1678 9.240024  41.23915       6.310870  46.09082       10.07765  38.10903       8.094566  121.3955 13.88066 110.9401 12.19997 10.45541       18.48005 
1 1 1 5   7  25 o 148.2762 7.711384  68.94211       6.496694  71.79290       8.128740  63.90121       10.80924  153.3597 8.862695 143.1928 12.62198 10.16687       15.42277 
1 1 1 5   7  26 o 36.72495 8.909980  3.552223       2.223076  5.296310       4.021898  2.784936       2.667632  41.65909 13.82856 31.79081 11.23931 9.868280       17.81996 
1 1 1 5   7  27 o 82.61118 6.852242  21.26505       3.303933  19.91276       5.173943  22.19617       4.293263  80.06612 10.80504 85.15624 8.429944 -5.090118      13.70448 
1 1 1 5   7  28 o 79.05325 10.48530  18.60595       4.163787  24.91737       8.844635  16.80892       4.719477  84.79707 17.99709 73.30943 10.76435 11.48764       20.97061 
1 1 1 5   7  29 o 47.90794 12.19209  6.386017       4.373647  11.12304       7.382356  3.824169       5.428987  56.17547 18.73943 39.64040 15.60199 16.53506       24.38419 
1 1 1 5   7  30 o 70.54641 11.63927  16.17023       4.910740  0.000000       0.000000  16.17023       4.910740  ?        ?        70.54641 11.63927 ?              ?        
1 1 1 5   7  31 o 66.61292 10.70684  16.32205       4.173977  17.63470       5.804887  14.91684       6.006042  70.13968 14.32268 63.08616 15.91876 7.053516       21.41369 
1 1 1 5   7  32 o 47.34343 18.66283  9.145273       7.779381  9.145273       7.779381  0.000000       0.000000  47.34343 18.66283 ?        ?        ?              ?        
1 1 1 5   8  0  o 214.9090 11.69915  138.5830       15.03679  138.5830       15.03679  0.000000       0.000000  214.9090 11.69915 ?        ?        ?              ?        
1 1 1 5   8  1  o 739.3823 22.30203  1680.487       98.14627  1498.109       138.9868  1861.886       138.6135  698.2249 33.28372 780.5397 29.69370 -82.31476      44.60406 
1 1 1 5   8  2  f 292.2891 9.922821  256.7758       17.33971  254.4232       24.78500  259.0312       24.26731  290.9559 14.24345 293.6222 13.81932 -2.666229      19.84564 
1 1 1 5   8  3  o 420.3287 13.12040  532.9490       32.97486  523.9462       46.85015  541.7874       46.41983  416.7635 18.79642 423.8939 18.31049 -7.130402      26.24080 
1 1 1 5   8  4  o 305.8585 14.19227  281.1420       25.96083  0.000000       0.000000  281.1420       25.96083  ?        ?        305.8585 14.19227 ?              ?        
1 1 1 5   8  5  o 185.6187 10.98420  103.3423       12.19372  0.000000       0.000000  103.3423       12.19372  ?        ?        185.6187 10.98420 ?              ?        
1 1 1 5   8  6  o 270.4510 13.66266  219.7812       22.09886  219.7812       22.09886  0.000000       0.000000  270.4510 13.66266 ?        ?        ?              ?        
1 1 1 5   8  7  o 701.5483 29.63075  1507.128       124.3216  1507.128       124.3216  0.000000       0.000000  701.5483 29.63075 ?        ?        ?              ?        
1 1 1 5   8  8  o 186.1479 8.145007  103.9406       9.063157  106.8397       13.07225  101.2571       12.57659  188.6408 11.58693 183.6550 11.45023 4.985886       16.29001 
1 1 1 5   8  9  o 337.1665 10.50461  339.3605       21.04962  291.3183       28.41876  397.7542       31.33121  310.8969 15.28419 363.4362 14.41460 -52.53928      21.00922 
1 1 1 5   8  10 o 601.5332 17.70276  1107.829       63.57268  1101.014       87.23235  1115.547       92.84013  599.9675 24.31104 603.0990 25.73954 -3.131531      35.40552 
1 1 1 5   8  11 o 199.7870 8.708211  118.1918       10.30497  106.4157       13.47962  134.7533       15.98559  188.0438 11.98594 211.5301 12.63601 -23.48624      17.41642 
1 1 1 5   8  12 o 400.0049 14.17989  491.5105       33.67794  528.3062       46.19140  449.7534       49.20712  416.6799 18.53584 383.3298 21.46392 33.35010       28.35978 
1 1 1 5   8  13 o 130.2751 8.325807  52.88049       6.252930  60.21408       8.223804  42.83075       9.627010  141.5099 9.717165 119.0403 13.52231 22.46959       16.65161 
1 1 1 5   8  14 o 56.37634 9.561662  11.17361       3.396582  14.92937       4.148863  3.540246       5.914778  70.42721 9.850140 42.32546 16.39135 28.10175       19.12332 
1 1 1 5   8  15 o 226.3458 8.808855  153.7766       11.85186  144.0184       15.74372  166.5394       18.00509  218.2128 12.06371 234.4789 12.83942 -16.26611      17.61771 
1 1 1 5   8  16 o 253.4558 9.270103  194.7167       14.02904  187.9080       19.18884  202.5351       20.56242  248.7703 12.89746 258.1413 13.31897 -9.370987      18.54021 
1 1 1 5   8  17 o 217.5776 14.54234  147.5975       14.86168  148.7331       33.73351  147.3240       16.55487  215.0871 26.22412 220.0682 12.57831 -4.981049      29.08467 
1 1 1 5   8  18 o 85.90120 14.38173  18.35265       5.346534  33.74262       15.09769  16.14589       5.717017  100.3470 25.19391 71.45535 13.87815 28.89170       28.76345 
1 1 1 5   8  19 o 263.1728 13.05592  212.3462       20.54919  212.3462       20.54919  0.000000       0.000000  263.1728 13.05592 ?        ?        ?              ?        
1 1 1 5   8  20 o 114.8667 10.48145  40.18437       7.200485  0.000000       0.000000  40.18437       7.200485  ?        ?        114.8667 10.48145 ?              ?        
1 1 1 5   8  21 o 90.81239 12.10547  25.34610       6.574657  25.34610       6.574657  0.000000       0.000000  90.81239 12.10547 ?        ?        ?              ?        
1 1 1 5   8  22 o 100.6632 7.602863  28.05832       4.165321  38.58918       8.175539  24.36643       4.840700  111.8337 12.22355 89.49273 9.044283 22.34102       15.20573 
1 1 1 5   8  23 o 110.1566 7.887750  37.02685       5.160303  34.69729       6.829975  40.12544       7.877059  106.2692 10.74646 114.0440 11.54903 -7.774750      15.77550 
1 1 1 5   8  24 o 112.4960 8.785474  38.61237       5.910834  0.000000       0.000000  38.61237       5.910834  ?        ?        112.4960 8.785474 ?              ?        
1 1 1 5   8  25 o 152.6818 6.669726  71.55879       6.078690  70.45447       8.831812  72.55284       8.379169  151.4298 9.751965 153.9338 9.101659 -2.504028      13.33945 
1 1 1 5   8  26 o 133.6845 7.016160  54.98135       5.590771  57.21559       8.312632  53.13596       7.554693  136.0310 10.21773 131.3380 9.617900 4.693024       14.03232 
1 1 1 5   8  27 f 78.28441 7.153394  18.70393       3.317232  22.56160       5.074421  15.82513       4.383584  85.25446 9.952291 71.31435 10.27794 13.94011       14.30679 
1 1 1 5   8  28 o 159.7948 11.99650  81.55170       11.46472  0.000000       0.000000  81.55170       11.46472  ?        ?        159.7948 11.99650 ?              ?        
1 1 1 5   8  29 o 34.56638 9.726672  2.706787       2.978735  2.639993       4.672640  2.752514       3.866160  35.34954 14.28493 33.78322 13.20505 1.566319       19.45334 
1 1 1 5   8  30 f 44.10350 11.09206  5.565219       3.499887  3.352126       4.185156  10.71276       6.382811  35.20908 13.74548 52.99792 17.41255 -17.78885      22.18412 
1 1 1 5   8  31 o 27.42787 9.143918  -2.261466      3.354394  -6.233461      7.352977  -1.217592      3.769492  29.73953 14.27524 25.11621 11.43077 4.623316       18.28784 
1 1 1 5   9  0  o 456.6590 14.11423  630.9990       38.50951  604.0591       54.76241  657.3531       54.16389  446.8746 20.49040 466.4433 19.41622 -19.56866      28.22847 
1 1 1 5   9  1  o 338.3971 15.77155  344.7914       31.91885  344.7914       31.91885  0.000000       0.000000  338.3971 15.77155 ?        ?        ?              ?        
1 1 1 5   9  2  o 385.4139 17.16074  447.8904       39.55575  0.000000       0.000000  447.8904       39.55575  ?        ?        385.4139 17.16074 ?              ?        
1 1 1 5   9  3  o 194.6753 8.055264  113.7241       9.369370  114.4821       13.57435  113.0344       12.94838  195.2796 11.62294 194.0709 11.15601 1.208664       16.11053 
1 1 1 5   9  4  o 376.6928 17.17534  428.1480       38.69359  428.1480       38.69359  0.000000       0.000000  376.6928 17.17534 ?        ?        ?              ?        
1 1 1 5   9  5  o 468.7921 14.57898  667.3110       40.79682  624.2932       57.94756  709.5881       57.44653  453.5526 21.36295 484.0315 19.84467 -30.47888      29.15796 
1 1 1 5   9  6  o 222.9721 8.633575  149.2556       11.50534  156.0171       16.61750  143.0300       15.94532  227.8174 12.19643 218.1269 12.22300 9.690430       17.26715 
1 1 1 5   9  7  o 154.7755 7.918334  72.10860       7.313347  69.68663       10.59087  74.31608       10.11107  152.2574 11.63073 157.2935 10.74831 -5.036148      15.83667 
1 1 1 5   9  8  o 99.69146 8.438142  30.22702       4.974927  26.67673       7.300289  33.30537       6.797779  94.11116 12.97038 105.2718 10.79714 -11.16060      16.87628 
1 1 1 5   9  9  o 336.0622 11.28720  342.4622       22.64107  322.1705       32.29610  362.0728       31.74952  326.1006 16.55968 346.0237 15.34211 -19.92303      22.57440 
1 1 1 5   9  10 o 138.0913 7.534742  59.13833       6.028101  68.27792       8.038407  47.39370       9.112265  150.7850 8.913854 125.3975 12.15042 25.38754       15.06948 
1 1 1 5   9  11 o 441.8148 17.86879  594.9009       47.21518  594.9009       47.21518  0.000000       0.000000  441.8148 17.86879 ?        ?        ?              ?        
1 1 1 5   9  12 o 137.8360 7.592437  57.64145       6.164853  59.71812       8.135599  54.84095       9.447610  140.8734 9.656380 134.7986 11.71899 6.074753       15.18487 
1 1 1 5   9  13 o 379.9531 13.21555  444.7388       29.90635  464.6958       41.11193  422.3094       43.58418  389.5756 17.64533 370.3305 19.67855 19.24509       26.43110 
1 1 1 5   9  14 o 52.41909 11.66089  7.995428       3.963331  9.950417       6.588353  6.886738       4.961464  56.89137 17.58352 47.94681 15.32075 8.944561       23.32178 
1 1 1 5   9  15 o 318.8405 21.35834  325.2120       28.80293  341.6898       74.20834  322.2894       31.25311  313.6980 39.55439 323.9829 16.12965 -10.28494      42.71668 
1 1 1 5   9  16 o 353.0685 17.12822  385.8559       36.16743  385.8559       36.16743  0.000000       0.000000  353.0685 17.12822 ?        ?        ?              ?        
1 1 1 5   9  17 o 79.52094 11.34973  19.24506       5.397759  19.24506       5.397759  0.000000       0.000000  79.52094 11.34973 ?        ?        ?              ?        
1 1 1 5   9  18 o 155.0248 8.370670  73.53235       7.570507  53.82254       10.37526  95.97507       11.07122  132.3974 13.10308 177.6522 10.42026 -45.25475      16.74134 
1 1 1 5   9  19 o 411.6672 13.30452  537.1398       32.72316  514.7954       45.06849  562.0540       47.58942  402.7636 18.71012 420.5709 18.92016 -17.80722      26.60904 
1 1 1 5   9  20 o 265.0501 10.07938  218.1083       15.96041  225.0782       23.23029  211.8767       21.96562  268.9193 14.44396 261.1809 14.06228 7.738434       20.15876 
1 1 1 5   9  21 o 342.1196 16.73912  371.3956       34.24970  0.000000       0.000000  371.3956       34.24970  ?        ?        342.1196 16.73912 ?              ?        
1 1 1 5   9  22 f 25.47071 12.29663  -8.390117      5.642129  -8.390117      5.642129  0.000000       0.000000  25.47071 12.29663 ?        ?        ?              ?        
1 1 1 5   9  23 o 119.3533 9.764779  46.63635       6.618893  32.47348       9.756789  58.71126       9.008931  100.7560 16.19160 137.9507 10.91951 -37.19467      19.52956 
1 1 1 5   9  24 o 110.3741 7.688157  37.23551       5.029372  34.53802       6.600480  40.96978       7.766033  105.8106 10.43037 114.9376 11.29771 -9.127014      15.37631 
1 1 1 5   9  25 o 158.8475 7.922940  79.00661       7.457294  82.77218       10.05655  74.40658       11.11514  163.5727 10.27997 154.1223 12.05878 9.450424       15.84588 
1 1 1 5   9  26 f 168.6402 12.19730  89.89079       12.30187  0.000000       0.000000  89.89079       12.30187  ?        ?        168.6402 12.19730 ?              ?        
1 1 1 5   9  27 o 55.92040 12.15681  6.464710       4.244082  21.33998       8.995955  2.205995       4.813423  76.51205 19.57855 35.32876 14.41640 41.18328       24.31362 
1 1 1 5   9  28 o 111.3858 15.86285  42.61169       10.56714  42.61169       10.56714  0.000000       0.000000  111.3858 15.86285 ?        ?        ?              ?        
1 1 1 5   9  29 f 31.54489 9.677471  0.3258134      3.449868  -1.672346      4.882540  2.317944       4.875168  28.50886 12.98818 34.58091 14.34995 -6.072050      19.35494 
1 1 1 5   9  30 o 51.89534 11.76241  11.26863       4.429412  6.098353       7.891849  13.64640       5.351880  43.54890 18.17990 60.24179 14.93011 -16.69289      23.52482 
1 1 1 5   10 0  o 463.4433 20.09651  652.8458       55.70108  0.000000       0.000000  652.8458       55.70108  ?        ?        463.4433 20.09651 ?              ?        
1 1 1 5   10 1  o 323.6970 15.38601  316.3755       29.78593  316.3755       29.78593  0.000000       0.000000  323.6970 15.38601 ?        ?        ?              ?        
1 1 1 5   10 2  f 168.6760 11.39344  85.54461       11.49356  85.54461       11.49356  0.000000       0.000000  168.6760 11.39344 ?        ?        ?              ?        
1 1 1 5   10 3  o 56.37281 9.366278  9.969091       3.120833  8.260100       4.396847  11.70426       4.430394  51.49062 13.93734 61.25500 12.51636 -9.764385      18.73256 
1 1 1 5   10 4  o 300.7276 10.24576  272.8035       18.41948  283.2230       26.47169  263.0238       25.64608  306.2973 14.45081 295.1579 14.52848 11.13947       20.49153 
1 1 1 5   10 5  o 214.4706 8.534706  138.1631       10.92866  149.8963       15.86983  127.5802       15.07194  223.1309 11.89231 205.8104 12.24491 17.32051       17.06941 
1 1 1 5   10 6  o 241.3427 8.816977  175.5856       12.72234  176.2367       17.79220  174.9045       18.19890  241.8260 12.30213 240.8594 12.63384 0.9666595      17.63395 
1 1 1 5   10 7  o 293.9662 10.08272  261.3008       17.69895  262.0096       25.77039  260.6680       24.35014  294.2535 14.64377 293.6790 13.86380 0.5744934      20.16544 
1 1 1 5   10 8  o 182.1988 8.292208  100.1391       9.022213  99.13715       13.08506  101.0472       12.45678  181.2853 12.06888 183.1124 11.37475 -1.827087      16.58442 
1 1 1 5   10 9  f 192.6758 8.379240  111.7523       9.642454  119.6894       14.02740  104.6422       13.27654  199.1559 11.77708 186.1957 11.92254 12.96014       16.75848 
1 1 1 5   10 10 o 232.5798 9.100445  163.6116       12.65057  166.0914       18.26864  161.3270       17.53510  234.2351 13.04091 230.9245 12.69673 3.310669       18.20089 
1 1 1 5   10 11 o 277.0380 9.299726  232.1904       15.38453  223.5076       21.05525  242.1356       22.53395  271.5484 12.96483 282.5275 13.33614 -10.97910      18.59945 
1 1 1 5   10 12 o 103.2251 10.52629  32.18612       6.498405  0.000000       0.000000  32.18612       6.498405  ?        ?        103.2251 10.52629 ?              ?        
1 1 1 5   10 13 o 112.9703 8.863875  36.82599       5.780474  46.48793       9.879978  31.79729       7.127737  123.5409 13.37208 102.3998 11.63875 21.14111       17.72775 
1 1 1 5   10 14 o 54.13543 11.96476  9.251044       3.770659  9.251044       3.770659  0.000000       0.000000  54.13543 11.96476 ?        ?        ?              ?        
1 1 1 5   10 15 o 120.0945 12.65463  44.05757       9.089058  44.05757       9.089058  0.000000       0.000000  120.0945 12.65463 ?        ?        ?              ?        
1 1 1 5   10 16 o 133.9739 7.505188  54.11823       5.957497  51.35663       7.827526  57.92040       9.184602  130.0599 10.06317 137.8879 11.13750 -7.828033      15.01038 
1 1 1 5   10 17 o 160.7064 7.709840  78.39894       7.378527  74.97757       9.906447  82.66187       11.05787  156.8851 10.55820 164.5277 11.23792 -7.642654      15.41968 
1 1 1 5   10 18 o 198.1414 8.306410  120.8933       9.789691  126.2800       13.37045  114.6681       14.37331  203.2234 11.00084 193.0592 12.44858 10.16420       16.61282 
1 1 1 5   10 19 o 58.20491 11.64585  10.40008       4.109658  13.64930       6.923546  8.632481       5.106578  64.44700 17.50818 51.96282 15.36122 12.48418       23.29170 
1 1 1 5   10 20 o 165.5026 7.830612  84.20529       7.749496  85.85438       10.95134  82.55130       10.96756  167.1746 10.95344 163.8307 11.19357 3.343933       15.66122 
1 1 1 5   10 21 o 101.1518 8.733613  31.64721       5.265069  35.54039       7.678262  28.19200       7.233492  107.1107 11.98626 95.19297 12.70565 11.91772       17.46723 
1 1 1 5   10 22 o 42.53196 15.96562  4.641850       5.500218  0.000000       0.000000  4.641850       5.500218  ?        ?        42.53196 15.96562 ?              ?        
1 1 1 5   10 23 f 117.0294 12.05410  42.72726       8.436772  42.72726       8.436772  0.000000       0.000000  117.0294 12.05410 ?        ?        ?              ?        
1 1 1 5   10 24 o 87.83659 13.16081  25.43135       6.089412  27.82285       11.94196  24.59103       7.078873  87.61955 22.63040 88.05363 13.44221 -0.4340744     26.32162 
1 1 1 5   10 25 f 128.8836 11.44893  52.23239       8.824878  52.23239       8.824878  0.000000       0.000000  128.8836 11.44893 ?        ?        ?              ?        
1 1 1 5   10 26 o 47.02677 19.56870  4.613158       9.101912  4.613158       9.101912  0.000000       0.000000  47.02677 19.56870 ?        ?        ?              ?        
1 1 1 5   10 27 f 38.26376 11.03248  -1.711131      4.281223  9.647244       7.389222  -7.450758      5.252698  52.29052 18.68227 24.23700 11.74034 28.05353       22.06497 
1 1 1 5   10 28 o 49.84711 10.89625  8.792266       3.832402  13.03175       5.463976  4.687061       5.376746  59.78351 15.23716 39.91072 15.58017 19.87279       21.79250 
1 1 1 5   10 29 o 48.00093 11.58485  9.203329       4.476250  2.593805       7.708789  12.56557       5.498133  38.84431 17.10090 57.15756 15.63312 -18.31325      23.16970 
1 1 1 5   11 0  o 406.1124 12.83333  502.6929       31.16359  515.5344       44.54584  490.3837       43.61290  411.2055 18.11348 401.0193 18.18459 10.18616       25.66666 
1 1 1 5   11 1  o 179.2809 7.897542  97.09989       8.428111  93.73693       12.40979  99.97903       11.48245  176.3181 11.76851 182.2436 10.53503 -5.925568      15.79508 
1 1 1 5   11 2  o 103.0169 9.970437  31.92724       6.142836  0.000000       0.000000  31.92724       6.142836  ?        ?        103.0169 9.970437 ?              ?        
1 1 1 5   11 3  o 107.3896 7.755807  34.80419       4.890503  34.43614       7.660236  35.05742       6.353925  106.8311 11.98942 107.9481 9.841947 -1.116997      15.51161 
1 1 1 5   11 4  o 305.2021 10.40116  282.9123       18.93583  259.3753       26.75261  306.5435       26.80609  292.2858 15.30426 318.1185 14.08959 -25.83273      20.80233 
1 1 1 5   11 5  o 137.7691 6.997970  57.39649       5.709596  55.12405       8.603247  59.18515       7.632763  135.2499 10.63602 140.2883 9.097334 -5.038315      13.99594 
1 1 1 5   11 6  o 347.2436 11.62186  368.2296       24.09227  348.7946       34.41658  386.9044       33.73682  338.0007 17.02566 356.4865 15.82394 -18.48587      23.24371 
1 1 1 5   11 7  o 122.8992 8.279274  45.51197       6.067901  47.34951       8.992449  43.97586       8.221851  125.1357 12.01574 120.6628 11.39331 4.472870       16.55855 
1 1 1 5   11 8  o 198.7199 8.631349  120.0277       10.21445  112.6697       14.83747  126.6563       14.08287  192.7711 12.86979 204.6688 11.50518 -11.89766      17.26270 
1 1 1 5   11 9  o 174.4440 8.027471  92.64240       8.255103  88.43485       12.62926  95.78117       10.90794  170.7739 12.36545 178.1140 10.23996 -7.340073      16.05494 
1 1 1 5   11 10 o 130.0439 10.30158  51.11496       8.011983  0.000000       0.000000  51.11496       8.011983  ?        ?        130.0439 10.30158 ?              ?        
1 1 1 5   11 11 o 309.5894 15.49510  294.3571       28.68975  294.3571       28.68975  0.000000       0.000000  309.5894 15.49510 ?        ?        ?              ?        
1 1 1 5   11 12 o 120.2050 9.658382  43.71259       6.943417  43.71259       6.943417  0.000000       0.000000  120.2050 9.658382 ?        ?        ?              ?        
1 1 1 5   11 13 o 173.8666 7.404857  89.86297       7.619034  77.42238       9.967710  107.3466       11.81656  159.7027 10.43607 188.0306 10.50791 -28.32788      14.80971 
1 1 1 5   11 14 o 278.3644 9.303544  237.7927       15.46029  236.8031       21.21923  238.9124       22.57169  277.9588 12.76448 278.7701 13.53853 -0.8112793     18.60709 
1 1 1 5   11 15 o 98.92242 7.984613  29.42881       4.634564  27.65065       5.929274  32.22133       7.430420  95.29760 10.40335 102.5472 12.11555 -7.249649      15.96923 
1 1 1 5   11 16 o 41.66339 9.516436  3.033869       3.149376  -1.708137      4.057491  10.22047       4.995032  27.00495 12.11429 56.32182 14.67972 -29.31687      19.03287 
1 1 1 5   11 17 o 112.1316 8.005879  39.23365       5.226180  42.08598       6.823537  35.18614       8.128388  117.5215 9.708359 106.7417 12.73280 10.77980       16.01176 
1 1 1 5   11 18 o 272.3494 10.21310  232.3252       16.60294  216.8739       23.52217  247.6665       23.43826  262.8746 14.96175 281.8242 13.90595 -18.94965      20.42620 
1 1 1 5   11 19 o 143.5986 7.375799  63.12241       6.239510  62.35626       8.132288  64.21891       9.728767  142.8495 9.518917 144.3477 11.26942 -1.498138      14.75160 
1 1 1 5   11 20 o 48.36252 10.52629  7.414247       3.335235  6.801307       4.518965  8.147604       4.942970  46.42550 14.59784 50.29954 15.16950 -3.874043      21.05257 
1 1 1 5   11 21 o 41.13829 11.44622  3.506226       4.111719  4.667082       6.217350  2.603862       5.481595  43.83430 16.85221 38.44228 15.49409 5.392017       22.89244 
1 1 1 5   11 22 o 148.8629 16.81821  85.73436       10.70924  64.81266       23.81281  91.03867       11.99019  126.8691 31.52335 170.8568 11.73404 -43.98761      33.63643 
1 1 1 5   11 23 o 182.3436 12.09230  104.5679       13.18699  104.5679       13.18699  0.000000       0.000000  182.3436 12.09230 ?        ?        ?              ?        
1 1 1 5   11 24 o 76.77728 16.41085  20.16286       7.307009  20.16286       7.307009  0.000000       0.000000  76.77728 16.41085 ?        ?        ?              ?        
1 1 1 5   11 25 o 56.60794 13.20197  10.22258       5.006206  15.96054       8.694521  7.376785       6.123059  65.47681 20.19328 47.73906 17.01176 17.73775       26.40395 
1 1 1 5   11 26 o 84.97256 12.76416  28.68946       6.061448  19.94416       10.54520  33.00469       7.407460  69.59854 22.34605 100.3466 12.34299 -30.74805      25.52833 
1 1 1 5   11 27 o 50.34003 12.11276  9.460741       4.650063  5.115149       6.945064  12.99183       6.260455  42.40400 17.31169 58.27606 16.94643 -15.87207      24.22552 
1 1 1 5   11 28 o 134.2522 8.724844  61.42895       6.931530  50.76397       9.321174  74.62243       10.36741  120.4810 12.93617 148.0234 11.71099 -27.54237      17.44969 
1 1 1 5   12 0  o 119.0499 7.720753  43.82991       5.347642  37.30801       8.186468  48.68425       7.062763  110.9745 12.33466 127.1254 9.289580 -16.15088      15.44151 
1 1 1 5   12 1  o 403.1460 10.74067  490.0071       24.57350  477.9381       30.15075  513.8854       42.40968  397.0259 12.69793 409.2661 17.32658 -12.24023      21.48134 
1 1 1 5   12 2  o 96.43360 8.191139  28.77493       4.568852  25.25558       7.187410  31.16134       5.918530  91.20762 13.17635 101.6596 9.734625 -10.45197      16.38228 
1 1 1 5   12 3  o 118.4298 9.924521  42.31477       7.029377  0.000000       0.000000  42.31477       7.029377  ?        ?        118.4298 9.924521 ?              ?        
1 1 1 5   12 4  o 148.4283 7.780399  65.84225       6.857442  73.31170       10.49148  60.27105       9.060826  155.6496 11.27049 141.2070 10.72915 14.44255       15.56080 
1 1 1 5   12 5  o 149.4931 7.438756  66.63721       6.487975  71.66414       10.55038  63.58010       8.227575  153.8128 11.46910 145.1733 9.476297 8.639481       14.87751 
1 1 1 5   12 6  f 119.6191 7.939909  42.43454       5.597556  48.72958       8.884885  38.29159       7.207883  126.7498 11.72083 112.4884 10.71405 14.26138       15.87982 
1 1 1 5   12 7  o 113.5070 10.32903  38.98481       7.011790  0.000000       0.000000  38.98481       7.011790  ?        ?        113.5070 10.32903 ?              ?        
1 1 1 5   12 8  o 30.17716 12.21392  1.213246       3.421784  0.000000       0.000000  1.213246       3.421784  ?        ?        30.17716 12.21392 ?              ?        
1 1 1 5   12 9  o 192.5165 11.46014  112.7095       13.19484  112.7095       13.19484  0.000000       0.000000  192.5165 11.46014 ?        ?        ?              ?        
1 1 1 5   12 10 o 180.0658 8.429998  98.95757       9.003376  98.25144       13.60150  99.50826       12.01160  179.2616 12.68683 180.8699 11.10423 -1.608292      16.86000 
1 1 1 5   12 11 o 132.3633 8.338935  54.54081       6.424042  48.00586       9.937335  59.23245       8.419981  125.0507 13.28733 139.6759 10.07960 -14.62530      16.67787 
1 1 1 5   12 12 o 88.62410 9.924513  25.87951       4.816117  19.78545       7.657707  29.86738       6.194628  78.18394 16.87195 99.06425 10.45567 -20.88030      19.84903 
1 1 1 5   12 13 o 104.7193 10.45012  39.21244       5.532297  19.72291       8.613636  52.89734       7.217828  77.39997 18.79561 132.0386 9.140279 -54.63859      20.90023 
1 1 1 5   12 14 o 203.3582 8.810812  126.2379       10.65104  147.3979       15.80906  108.6496       14.41321  219.0132 12.06951 187.7032 12.83934 31.30997       17.62162 
1 1 1 5   12 15 o 40.84922 9.796960  3.600769       3.085280  0.2194901      3.997900  8.579885       4.851405  29.96206 12.74609 51.73637 14.88150 -21.77431      19.59392 
1 1 1 5   12 16 o 129.3263 7.506968  51.70749       5.724082  54.39342       7.616105  48.22075       8.677498  133.5247 9.537287 125.1279 11.59562 8.396835       15.01394 
1 1 1 5   12 17 o 165.9607 7.260379  84.37957       7.191971  83.33137       9.840254  85.58157       10.53747  164.9712 9.973600 166.9502 10.55366 -1.979065      14.52076 
1 1 1 5   12 18 o 208.4421 8.208304  134.5796       10.22113  137.3644       14.22406  131.6063       14.69726  210.8709 11.27874 206.0133 11.92875 4.857544       16.41661 
1 1 1 5   12 19 o 96.89964 11.14306  29.05075       6.457627  0.000000       0.000000  29.05075       6.457627  ?        ?        96.89964 11.14306 ?              ?        
1 1 1 5   12 20 o 87.33417 12.15888  23.82555       6.350737  0.000000       0.000000  23.82555       6.350737  ?        ?        87.33417 12.15888 ?              ?        
1 1 1 5   12 21 o 112.9741 14.64909  40.91441       9.897736  40.91441       9.897736  0.000000       0.000000  112.9741 14.64909 ?        ?        ?              ?        
1 1 1 5   12 22 o 35.83721 10.72991  0.6500919      3.948918  3.215114       6.198882  -1.101770      5.122921  40.60408 16.43754 31.07034 13.79605 9.533745       21.45982 
1 1 1 5   12 23 o 87.80259 10.21809  25.93931       5.114914  22.51776       7.702608  28.63819       6.840970  80.83760 16.49091 94.76758 12.07012 -13.92998      20.43619 
1 1 1 5   12 24 o 40.92148 11.52864  2.588079       4.055838  8.481792       7.342360  0.000000       4.865528  50.44436 18.53855 31.39860 13.70985 19.04576       23.05727 
1 1 1 5   12 25 o 69.45759 20.00557  19.17039       8.762228  19.17039       8.762228  0.000000       0.000000  69.45759 20.00557 ?        ?        ?              ?        
1 1 1 5   12 26 o 112.0171 11.16320  46.50171       6.926103  41.37708       11.03486  49.83291       8.896840  102.6505 18.66206 121.3837 12.25545 -18.73322      22.32640 
1 1 1 5   12 27 o 68.05411 11.43010  16.86038       4.480558  24.69851       7.595586  12.67740       5.548790  79.33286 16.54459 56.77536 15.77547 22.55750       22.86020 
1 1 1 5   13 0  f 127.3655 5.966161  46.27669       4.416767  37.35807       5.523497  62.09161       7.355273  111.2927 8.298532 143.4384 8.574071 -32.14570      11.93232 
1 1 1 5   13 1  o 185.1136 6.721049  103.6657       7.088706  103.7338       8.785771  103.5387       11.99908  185.5199 7.918501 184.7072 10.86220 0.8126984      13.44210 
1 1 1 5   13 2  o 48.70262 8.598991  7.765270       2.502622  9.041114       3.211663  5.793052       3.993085  53.73916 10.36859 43.66608 13.72089 10.07309       17.19798 
1 1 1 5   13 3  o 209.3069 7.026045  130.5396       8.404200  125.6328       10.36108  139.9775       14.36951  204.0106 8.491920 214.6031 11.19592 -10.59256      14.05209 
1 1 1 5   13 4  o 117.0212 10.23072  41.52726       7.160068  0.000000       0.000000  41.52726       7.160068  ?        ?        117.0212 10.23072 ?              ?        
1 1 1 5   13 5  o 204.8890 11.52307  127.8630       14.11995  0.000000       0.000000  127.8630       14.11995  ?        ?        204.8890 11.52307 ?              ?        
1 1 1 5   13 6  o 156.3813 12.16359  74.70656       11.37609  74.70656       11.37609  0.000000       0.000000  156.3813 12.16359 ?        ?        ?              ?        
1 1 1 5   13 7  o 42.69501 16.79148  3.546972       6.283879  3.546972       6.283879  0.000000       0.000000  42.69501 16.79148 ?        ?        ?              ?        
1 1 1 5   13 8  o 87.58726 8.418591  22.67676       4.183109  25.94796       7.356432  21.11359       5.085282  91.83992 13.39336 83.33459 10.20336 8.505325       16.83718 
1 1 1 5   13 9  o 365.1412 12.30218  418.8045       26.85535  432.4956       38.58007  405.9344       37.40557  370.9337 17.39083 359.3488 17.40499 11.58496       24.60436 
1 1 1 5   13 10 o 110.5893 8.102813  37.23400       5.098728  38.07883       8.696320  36.79146       6.294045  111.1550 13.08158 110.0237 9.565272 1.131264       16.20563 
1 1 1 5   13 11 o 179.6918 8.165998  98.40585       8.643309  102.4387       13.55258  95.64092       11.22166  182.4271 12.42185 176.9565 10.60338 5.470535       16.33200 
1 1 1 5   13 12 o 229.3526 9.098819  161.3958       12.43453  180.0179       18.49260  146.0279       16.79926  241.3731 12.81040 217.3320 12.92469 24.04112       18.19764 
1 1 1 5   13 13 o 222.4652 8.729730  152.9884       11.60073  155.5561       16.10633  150.2203       16.72286  224.6082 11.99015 220.3222 12.69129 4.285965       17.45946 
1 1 1 5   13 14 o 39.51246 9.471388  4.010087       2.646824  6.797610       4.392219  2.420582       3.316694  46.46381 14.35623 32.56110 12.35829 13.90271       18.94278 
1 1 1 5   13 15 o 140.6154 7.177575  60.42573       6.024858  57.12582       8.221294  64.25380       8.854803  136.5107 10.06995 144.7200 10.23067 -8.209320      14.35515 
1 1 1 5   13 16 o 102.1700 9.067886  31.46171       5.378546  37.23427       8.992599  28.24648       6.711308  108.8768 13.81031 95.46317 11.75506 13.41365       18.13577 
1 1 1 5   13 17 o 47.45094 14.57436  7.203983       4.534364  0.000000       0.000000  7.203983       4.534364  ?        ?        47.45094 14.57436 ?              ?        
1 1 1 5   13 18 o 131.6421 13.01984  54.47575       10.25054  54.47575       10.25054  0.000000       0.000000  131.6421 13.01984 ?        ?        ?              ?        
1 1 1 5   13 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 5   13 20 o 99.67238 7.738643  29.95021       4.463307  26.98804       5.542634  35.41424       7.527793  93.28790 9.934466 106.0568 11.86814 -12.76894      15.47729 
1 1 1 5   13 21 o 165.3216 8.102045  86.39285       8.007620  89.64310       11.40315  83.23077       11.24742  168.4992 11.31568 162.1439 11.59862 6.355331       16.20409 
1 1 1 5   13 22 o 72.93361 11.00056  18.78833       4.753623  23.83949       6.503472  12.99386       6.965567  85.78610 12.67599 60.08112 17.98245 25.70499       22.00113 
1 1 1 5   13 23 o 131.4237 8.500095  56.31559       6.674405  55.25124       9.205517  57.49524       9.691273  130.3047 11.81250 132.5426 12.22585 -2.237885      17.00019 
1 1 1 5   13 24 f 40.75178 11.27576  4.611850       4.231646  0.6325898      6.455471  7.610044       5.603465  35.30623 15.59087 46.19732 16.29403 -10.89109      22.55151 
1 1 1 5   13 25 o 77.08457 11.96232  24.86072       5.516028  15.75918       8.707307  30.96173       7.128977  59.42323 20.34953 94.74592 12.58115 -35.32269      23.92465 
1 1 1 5   13 26 o 108.5493 12.62453  41.75589       8.195745  41.75589       8.195745  0.000000       0.000000  108.5493 12.62453 ?        ?        ?              ?        
1 1 1 5   14 0  o 243.3103 7.612098  177.0536       10.63555  168.6950       13.16812  192.7373       18.03770  235.7864 9.338105 250.8343 12.02397 -15.04788      15.22420 
1 1 1 5   14 1  o 70.14313 11.23732  15.02751       4.714049  0.000000       0.000000  15.02751       4.714049  ?        ?        70.14313 11.23732 ?              ?        
1 1 1 5   14 2  o 117.4244 9.934167  41.92870       6.976474  0.000000       0.000000  41.92870       6.976474  ?        ?        117.4244 9.934167 ?              ?        
1 1 1 5   14 3  o 104.5040 8.092907  33.02956       5.058055  33.02956       5.058055  0.000000       0.000000  104.5040 8.092907 ?        ?        ?              ?        
1 1 1 5   14 4  f 91.43620 7.819564  25.27245       4.276092  25.27245       4.276092  0.000000       0.000000  91.43620 7.819564 ?        ?        ?              ?        
1 1 1 5   14 5  o 89.10794 7.430512  24.25252       3.954641  23.20243       5.647152  25.26307       5.539805  87.15739 10.83376 91.05849 10.17250 -3.901100      14.86102 
1 1 1 5   14 6  o 180.4832 6.890754  99.95711       7.070846  101.8676       8.788929  96.45163       11.90520  183.4629 8.010164 177.5034 11.21460 5.959488       13.78151 
1 1 1 5   14 7  o 157.7528 12.32702  76.62977       11.63005  76.62977       11.63005  0.000000       0.000000  157.7528 12.32702 ?        ?        ?              ?        
1 1 1 5   14 8  o 263.1160 9.823326  214.1073       15.41664  236.1080       22.67245  195.1869       21.02544  275.7284 13.74899 250.5035 14.03411 25.22487       19.64665 
1 1 1 5   14 9  o 143.2467 8.119455  62.77476       6.889649  65.31065       10.57738  60.90604       9.080006  145.5110 12.15447 140.9824 10.76899 4.528549       16.23891 
1 1 1 5   14 10 o 90.35621 8.698126  24.07298       4.576951  30.76267       7.607359  20.27759       5.730059  99.62364 12.76807 81.08878 11.81550 18.53487       17.39625 
1 1 1 5   14 11 o 40.04686 9.888605  4.321337       2.872134  5.932504       4.603455  3.294439       3.675168  44.31800 14.79818 35.77572 13.12067 8.542274       19.77721 
1 1 1 5   14 12 o 80.59654 9.523861  19.36319       4.061675  23.64030       7.807935  17.77638       4.755806  85.11787 15.92337 76.07520 10.45285 9.042671       19.04772 
1 1 1 5   14 13 o 53.09629 10.75348  9.855694       3.738295  4.335378       6.789772  12.25703       4.478157  44.44575 17.46251 61.74683 12.55427 -17.30107      21.50695 
1 1 1 5   14 14 o 78.15332 16.91577  20.33584       7.677156  20.33584       7.677156  0.000000       0.000000  78.15332 16.91577 ?        ?        ?              ?        
1 1 1 5   14 15 o 62.02959 10.40461  12.52053       3.756022  13.66468       5.870675  11.72763       4.887177  64.20596 15.47113 59.85321 13.91645 4.352741       20.80921 
1 1 1 5   14 16 o 50.16375 18.36317  7.340263       7.194019  7.340263       7.194019  0.000000       0.000000  50.16375 18.36317 ?        ?        ?              ?        
1 1 1 5   14 17 o 89.49205 8.655184  25.01019       4.513831  24.42981       5.747220  25.94454       7.292174  88.61665 10.84417 90.36744 13.49270 -1.750786      17.31037 
1 1 1 5   14 18 o 64.93271 12.08148  14.64402       4.746735  13.29222       7.290733  15.63863       6.253747  61.87206 18.36998 67.99335 15.69690 -6.121296      24.16297 
1 1 1 5   14 19 o 47.63006 10.67751  7.630807       3.357410  8.372500       4.065170  6.039360       5.954737  50.08417 13.33479 45.17595 16.67995 4.908218       21.35503 
1 1 1 5   14 20 o 64.60844 12.49576  14.92493       4.920736  15.47924       7.624767  14.52928       6.441794  65.12622 18.63370 64.09065 16.65416 1.035568       24.99151 
1 1 1 5   14 21 o 48.48531 11.72291  7.243278       4.443457  12.88772       6.494164  2.274650       6.092996  59.30718 17.26375 37.66344 15.86409 21.64374       23.44582 
1 1 1 5   14 22 o 109.5392 9.749482  40.83265       6.279913  42.17276       9.835922  39.91042       8.159449  109.8106 14.97698 109.2678 12.48597 0.5428467      19.49896 
1 1 1 5   14 23 o 25.18578 8.712291  -8.564549      4.183588  -7.249113      6.684217  -9.411732      5.364186  27.73560 13.38859 22.63596 11.15175 5.099648       17.42458 
1 1 1 5   14 24 o 63.18765 12.52239  16.71938       4.897410  16.68062       7.553412  16.74748       6.432747  61.78347 18.77884 64.59184 16.57096 -2.808365      25.04479 
1 1 1 5   15 0  o 114.7990 7.594391  39.90075       5.214077  39.90075       5.214077  0.000000       0.000000  114.7990 7.594391 ?        ?        ?              ?        
1 1 1 5   15 1  o 101.0176 8.151284  30.95511       4.924580  30.95511       4.924580  0.000000       0.000000  101.0176 8.151284 ?        ?        ?              ?        
1 1 1 5   15 2  o 73.88969 7.237248  16.69340       3.141555  16.66130       4.078825  16.74021       4.925694  73.95847 9.221485 73.82093 11.15685 0.1375351      14.47450 
1 1 1 5   15 3  o 174.8875 6.963563  95.28854       6.924137  100.0619       8.687095  86.97335       11.46571  181.6413 7.996754 168.1337 11.40249 13.50752       13.92713 
1 1 1 5   15 4  o 59.81143 8.705553  11.47410       2.984523  11.75033       3.952592  11.10771       4.552125  60.92432 11.26274 58.69854 13.27770 2.225780       17.41111 
1 1 1 5   15 5  o 29.15554 8.988178  0.1085200      2.582721  -2.798836      5.664509  0.8715512      2.901912  31.06199 14.08874 27.24908 11.16498 3.812910       17.97636 
1 1 1 5   15 6  f 98.90051 8.642990  30.15522       4.959790  30.83065       8.082405  29.74725       6.281586  99.38266 13.59827 98.41836 10.67203 0.9643021      17.28598 
1 1 1 5   15 7  o 23.14711 7.517881  -2.703554      2.368136  -4.034843      3.127338  -0.9140894     3.625769  19.82710 9.460846 26.46712 11.68617 -6.640017      15.03576 
1 1 1 5   15 8  o 39.69794 12.67688  4.842182       3.397248  4.842182       3.397248  0.000000       0.000000  39.69794 12.67688 ?        ?        ?              ?        
1 1 1 5   15 9  o 38.27070 8.942188  3.647842       2.469777  1.454044       3.157418  7.106110       3.964269  29.53037 11.80947 47.01102 13.43083 -17.48065      17.88438 
1 1 1 5   15 10 o 28.58949 8.427833  0.6409641      2.422783  1.699172       3.120594  -0.9648226     3.844110  30.00289 11.82240 27.17609 12.01434 2.826805       16.85567 
1 1 1 5   15 11 o 113.5197 10.71952  39.78931       7.277682  0.000000       0.000000  39.78931       7.277682  ?        ?        113.5197 10.71952 ?              ?        
1 1 1 5   15 12 f 42.55164 14.30826  5.502185       4.303992  0.000000       0.000000  5.502185       4.303992  ?        ?        42.55164 14.30826 ?              ?        
1 1 1 5   15 13 o 130.7137 13.25410  53.91418       10.36139  53.91418       10.36139  0.000000       0.000000  130.7137 13.25410 ?        ?        ?              ?        
1 1 1 5   15 14 o 142.2711 8.575952  64.20377       7.196711  53.66855       10.33124  74.13512       10.03078  130.1425 13.27356 154.3997 10.86280 -24.25725      17.15190 
1 1 1 5   15 15 o 67.66806 9.983412  15.98532       3.855960  19.03087       4.909421  11.08140       6.229715  78.19291 10.49824 57.14321 16.98414 21.04970       19.96682 
1 1 1 5   15 16 o 120.9970 9.190379  47.82202       6.458308  36.68324       9.347702  57.99494       8.933241  106.0902 14.73273 135.9037 10.99085 -29.81352      18.38076 
1 1 1 5   15 17 o 28.83589 9.204342  -1.710229      3.365321  -0.1697020     4.228837  -4.370782      5.557407  29.40089 12.81100 28.27089 13.21960 1.130005       18.40868 
1 1 1 5   15 18 o 77.72407 9.088921  18.73090       4.018832  14.94896       5.008909  25.56477       6.733160  66.80102 13.00541 88.64712 12.70013 -21.84610      18.17784 
1 1 1 5   15 19 o 31.08245 9.410197  0.2931196      2.923361  -0.8645955     3.528754  2.826073       5.219562  25.46486 11.36923 36.70005 14.99826 -11.23518      18.82039 
1 1 1 5   15 20 o 84.36491 8.992356  23.70542       4.458939  22.65205       5.754611  25.28801       7.053614  82.81900 11.61822 85.91084 13.72832 -3.091835      17.98471 
1 1 1 5   15 21 o 68.99319 9.872930  17.11430       3.924648  16.75936       5.346446  17.52905       5.779382  68.56422 13.51879 69.42216 14.39241 -0.8579483     19.74586 
1 1 1 5   15 22 o 52.76427 12.65683  10.88754       4.597942  15.82376       7.855031  8.314669       5.671006  59.52278 19.30464 46.00577 16.37413 13.51701       25.31365 
1 1 1 5   16 0  o 142.6991 6.399747  61.80010       5.312040  60.41513       6.736637  64.07697       8.637518  140.9376 7.992266 144.4607 9.997537 -3.523071      12.79949 
1 1 1 5   16 1  o 151.3026 6.640358  70.14584       5.840710  70.37756       7.447526  69.77562       9.413713  152.0470 8.190077 150.5582 10.45467 1.488724       13.28072 
1 1 1 5   16 2  o 134.9760 8.100585  55.44654       6.539121  55.44654       6.539121  0.000000       0.000000  134.9760 8.100585 ?        ?        ?              ?        
1 1 1 5   16 3  o 143.4290 6.486336  62.58509       5.419580  61.41917       6.896530  64.46770       8.763480  142.0416 8.118368 144.8164 10.11841 -2.774826      12.97267 
1 1 1 5   16 4  o 86.51088 7.017070  23.00305       3.587667  23.07651       4.732756  22.90381       5.500900  86.85375 9.111277 86.16800 10.67435 0.6857529      14.03414 
1 1 1 5   16 5  o 155.5309 6.490188  71.71042       5.893343  63.96867       7.423048  84.91026       9.692749  144.7666 8.573687 166.2953 9.745874 -21.52866      12.98038 
1 1 1 5   16 6  o 51.29974 8.778369  8.538914       2.677719  7.250410       3.782223  9.833765       3.791527  47.32601 12.97531 55.27346 11.82711 -7.947456      17.55674 
1 1 1 5   16 7  o 257.1610 8.022707  199.6822       11.77698  187.3118       14.44250  224.2320       20.34575  246.8091 9.784411 267.5129 12.71694 -20.70378      16.04541 
1 1 1 5   16 8  o 34.85600 9.425016  2.456929       2.974969  -1.987263      5.024748  4.855630       3.691526  29.77857 13.40941 39.93344 13.24808 -10.15487      18.85003 
1 1 1 5   16 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 5   16 10 o 104.5698 14.30723  34.95495       8.947633  34.95495       8.947633  0.000000       0.000000  104.5698 14.30723 ?        ?        ?              ?        
1 1 1 5   16 11 o 38.71741 15.72135  2.688314       5.688970  2.688314       5.688970  0.000000       0.000000  38.71741 15.72135 ?        ?        ?              ?        
1 1 1 5   16 12 o 35.30437 9.746574  1.976686       2.758826  0.7014616      3.253508  5.240052       5.204649  27.87687 11.65819 42.73187 15.62272 -14.85500      19.49315 
1 1 1 5   16 13 o 109.2559 7.127671  34.08035       4.390719  28.38393       5.247655  47.37635       8.017237  95.72574 9.166220 122.7861 10.91765 -27.06032      14.25534 
1 1 1 5   16 14 o 76.55155 9.388189  20.29257       3.832355  22.39087       4.718170  16.22380       6.570090  84.80835 9.302264 68.29475 16.31013 16.51360       18.77638 
1 1 1 5   16 15 o 129.6027 9.069411  54.98306       6.927718  52.15981       10.53055  57.13724       9.198533  125.6335 14.01521 133.5720 11.51481 -7.938530      18.13882 
1 1 1 5   16 16 o 38.22218 10.62744  3.542039       3.480598  2.624515       4.429381  5.023135       5.627635  34.73717 13.95348 41.70718 16.03341 -6.970016      21.25487 
1 1 1 5   16 17 o 29.06232 9.181029  -1.262841      3.294641  -3.244982      4.453254  1.133945       4.896938  25.35586 11.84908 32.76879 14.02728 -7.412930      18.36206 
1 1 1 5   16 18 o 90.41719 8.382778  27.34838       4.527337  28.78300       6.406377  25.91711       6.398873  93.06086 11.51063 87.77352 12.18972 5.287338       16.76556 
1 1 1 5   16 19 o 56.60215 10.17510  11.80175       3.430394  10.98395       4.557878  12.87025       5.209848  54.66417 13.90793 58.54013 14.85599 -3.875957      20.35021 
1 1 1 5   16 20 o 96.86514 11.28489  32.08690       6.537491  0.000000       0.000000  32.08690       6.537491  ?        ?        96.86514 11.28489 ?              ?        
1 1 1 5   17 0  o 49.93655 8.875800  8.064597       2.779651  4.589633       3.868100  11.77523       3.997113  39.32588 13.55850 60.54722 11.45803 -21.22134      17.75160 
1 1 1 5   17 1  o 107.1649 6.679289  35.59831       4.198186  36.63708       5.481237  34.12414       6.529703  109.4021 8.377347 104.9276 10.40537 4.474533       13.35858 
1 1 1 5   17 2  o 67.24431 8.191203  14.24887       3.211613  13.58518       4.305920  15.08103       4.821497  66.08045 10.89549 68.40817 12.23403 -2.327721      16.38241 
1 1 1 5   17 3  o 106.8469 6.881018  35.74446       4.283557  37.80608       5.574521  32.77202       6.693589  111.0964 8.389987 102.5973 10.90879 8.499054       13.76204 
1 1 1 5   17 4  o 66.41167 8.055570  13.75178       3.112649  12.20247       4.099171  15.86161       4.783551  61.56274 11.55797 71.26060 11.22418 -9.697865      16.11114 
1 1 1 5   17 5  o 34.91152 8.525178  2.332891       2.604772  -2.333627      3.750365  6.681771       3.620476  24.55846 11.26182 45.26458 12.80180 -20.70613      17.05036 
1 1 1 5   17 6  o 112.9041 7.694579  39.99467       5.169704  37.29112       7.509978  42.42962       7.127165  108.9679 11.52375 116.8403 10.19948 -7.872437      15.38916 
1 1 1 5   17 7  o 107.5689 8.569125  35.60809       5.512767  35.60809       5.512767  0.000000       0.000000  107.5689 8.569125 ?        ?        ?              ?        
1 1 1 5   17 8  o 67.17626 10.53934  14.12248       4.234240  14.12248       4.234240  0.000000       0.000000  67.17626 10.53934 ?        ?        ?              ?        
1 1 1 5   17 9  f 39.93024 10.62272  3.633014       3.691632  -0.2126532E-03 5.235773  7.224855       5.205867  32.79680 14.27338 47.06368 15.73656 -14.26688      21.24544 
1 1 1 5   17 10 o 85.98006 7.581403  21.45369       3.639159  18.44282       4.315361  28.86687       6.771314  76.91429 9.381317 95.04582 11.91225 -18.13153      15.16281 
1 1 1 5   17 11 o 60.94589 9.994200  11.99366       3.387304  10.64025       4.093097  14.93493       6.033998  56.43822 12.45968 65.45356 15.62986 -9.015339      19.98840 
1 1 1 5   17 12 o 40.22525 10.18274  4.475958       2.933297  3.319598       3.532678  7.043209       5.263706  34.53900 12.82852 45.91150 15.81715 -11.37249      20.36549 
1 1 1 5   17 13 o 51.36617 9.947259  9.518438       3.062966  10.29685       3.660728  7.701422       5.592957  55.53518 11.40363 47.19715 16.30181 8.338028       19.89452 
1 1 1 5   17 14 o 36.78551 11.03961  2.303773       4.159759  1.506334       6.750313  2.791991       5.281800  37.23091 16.20500 36.34011 14.99633 0.8907967      22.07922 
1 1 1 5   17 15 f 48.43195 12.37520  8.783445       4.596228  8.431910       6.873840  9.067713       6.181276  47.81473 17.86792 49.04916 17.12659 -1.234428      24.75040 
1 1 1 5   17 16 o 70.31820 9.637241  19.63431       3.270830  21.44620       3.744535  13.80136       6.718569  82.42200 7.596410 58.21439 17.71441 24.20761       19.27448 
1 1 1 5   17 17 o 77.39993 9.337460  22.89087       3.700272  25.37970       4.474154  17.50407       6.582314  88.75230 8.429173 66.04755 16.66438 22.70476       18.67492 
1 1 1 5   18 0  o 94.06219 14.28237  29.11911       8.034552  29.11911       8.034552  0.000000       0.000000  94.06219 14.28237 ?        ?        ?              ?        
1 1 1 5   18 1  o 68.86205 11.41792  15.09694       4.702334  15.09694       4.702334  0.000000       0.000000  68.86205 11.41792 ?        ?        ?              ?        
1 1 1 5   18 2  o 35.12426 9.201419  3.094208       2.643452  5.002092       3.843013  1.380785       3.641901  39.86540 13.51976 30.38311 12.48522 9.482288       18.40284 
1 1 1 5   18 3  o 126.4543 8.114644  52.13089       5.976328  41.63528       8.774851  61.21162       8.161997  113.2172 12.95929 139.6915 9.769677 -26.47433      16.22929 
1 1 1 5   18 4  o 49.97652 13.13992  8.440145       3.979442  8.440145       3.979442  0.000000       0.000000  49.97652 13.13992 ?        ?        ?              ?        
1 1 1 5   18 5  o 94.75214 9.317039  28.13247       5.279748  28.13247       5.279748  0.000000       0.000000  94.75214 9.317039 ?        ?        ?              ?        
1 1 1 5   18 6  o 58.58781 8.344688  11.37329       2.858343  12.51796       3.912670  10.06326       4.185748  62.75412 10.42521 54.42149 13.03266 8.332623       16.68938 
1 1 1 5   18 7  o 38.33579 10.08482  4.051437       3.271179  6.355941       4.342243  1.027374       4.974173  43.54038 14.36469 33.13120 14.15875 10.40918       20.16964 
1 1 1 5   18 8  o 59.03345 9.606888  12.78491       3.375267  15.37020       4.251518  8.377774       5.550948  69.33140 10.25340 48.73549 16.24922 20.59591       19.21378 
1 1 1 5   18 9  o 70.71407 9.289061  17.70241       3.545099  19.10101       4.349472  14.93443       6.118881  77.51794 9.381839 63.91019 16.03520 13.60775       18.57812 
1 1 1 5   18 10 o 55.28556 11.65882  11.48548       4.146265  11.57319       5.864662  11.39782       5.862746  55.49861 16.47528 55.07251 16.50085 0.4261017      23.31765 
1 1 1 5   18 11 o 36.90719 9.624568  3.103280       2.831499  0.6955406      3.491809  7.726552       4.838609  27.74281 11.85961 46.07156 15.16176 -18.32875      19.24914 
1 1 1 5   18 12 o 26.63905 11.56303  0.3278190      3.418200  0.3278190      3.418200  0.000000       0.000000  26.63905 11.56303 ?        ?        ?              ?        
1 1 1 5   18 13 o 34.03617 9.843925  2.920112       3.102087  2.961409       3.883418  2.847302       5.156460  33.03761 13.13427 35.03473 14.66637 -1.997120      19.68785 
1 1 1 5   18 14 o 32.98005 8.733880  2.829199       2.533158  -0.1360768E-06 3.545354  5.779907       3.620687  26.09593 11.53736 39.86417 13.11533 -13.76824      17.46776 
1 1 1 5   19 0  o 25.07813 11.76515  -3.350195      4.463960  -3.350195      4.463960  0.000000       0.000000  25.07813 11.76515 ?        ?        ?              ?        
1 1 1 5   19 1  o 81.37131 9.812303  21.37575       4.775167  21.37575       4.775167  0.000000       0.000000  81.37131 9.812303 ?        ?        ?              ?        
1 1 1 5   19 2  o 51.04191 13.15514  9.229418       4.041045  9.229418       4.041045  0.000000       0.000000  51.04191 13.15514 ?        ?        ?              ?        
1 1 1 5   19 3  o 77.30708 17.72880  23.20661       8.022187  23.20661       8.022187  0.000000       0.000000  77.30708 17.72880 ?        ?        ?              ?        
1 1 1 5   19 4  o 40.11856 16.50114  4.405340       6.368936  4.405340       6.368936  0.000000       0.000000  40.11856 16.50114 ?        ?        ?              ?        
1 1 1 5   19 5  o 87.16439 8.837643  22.04652       4.092752  43.13800       7.527813  13.19585       4.876445  113.8785 11.05302 60.45031 13.79299 53.42817       17.67529 
1 1 1 5   19 6  o 80.47009 7.696173  21.94101       3.602528  24.03809       4.766825  19.14800       5.501215  86.18104 9.248498 74.75914 12.30405 11.42190       15.39235 
1 1 1 5   19 7  o 32.61177 9.244862  2.728021       2.724044  2.848261       4.154000  2.637304       3.608169  33.36922 13.47439 31.85433 12.66139 1.514883       18.48972 
1 1 1 5   19 8  o 94.48921 6.896333  28.88848       3.861775  24.82244       5.092191  34.39249       5.924587  86.74762 9.815237 102.2308 9.690138 -15.48319      13.79267 
1 1 1 5   19 9  o 29.59149 9.005944  0.5628328      2.841284  -1.092467      3.603658  3.282517       4.619176  24.55388 11.17548 34.62910 14.12575 -10.07523      18.01189 
1 1 1 6   0  0  o 108.0446 8.014069  36.83489       4.750876  48.31019       6.784447  25.79354       6.654932  126.0639 9.107899 90.02538 13.18891 -0.000000      0.000000 
1 1 1 6   0  1  o 480.7110 42.30589  751.1942       116.5447  751.8547       164.5924  750.5300       165.0468  481.0219 59.68692 480.4001 59.97187 -0.000000      0.000000 
1 1 1 6   0  2  o 30.64913 11.19981  4.061839       2.677564  3.226786       3.795118  4.889478       3.778232  28.00548 15.48993 33.29278 16.18039 -0.000000      0.000000 
1 1 1 6   0  3  o 298.9185 25.09076  282.6754       43.18063  278.3572       61.14304  286.9720       60.99049  296.3646 35.89713 301.4724 35.06540 -0.000000      0.000000 
1 1 1 6   0  4  o 366.5141 23.54835  410.0079       51.12893  410.0079       51.12893  0.000000       0.000000  366.5141 23.54835 366.5141 23.54835 -0.000000      0.000000 
1 1 1 6   0  5  o 266.6611 18.33165  216.8257       28.91806  216.8257       28.91806  0.000000       0.000000  266.6611 18.33165 266.6611 18.33165 -0.000000      0.000000 
1 1 1 6   0  6  o 390.8920 17.49913  467.5171       40.51909  467.8356       56.58946  467.1820       58.04350  391.1508 24.40834 390.6331 25.08209 -0.000000      0.000000 
1 1 1 6   0  7  o 285.3311 19.69875  248.7867       33.24718  0.000000       0.000000  248.7867       33.24718  285.3311 19.69875 285.3311 19.69875 -0.000000      0.000000 
1 1 1 6   0  8  o 142.4796 13.88138  62.65132       11.57078  0.000000       0.000000  62.65132       11.57078  142.4796 13.88138 142.4796 13.88138 -0.000000      0.000000 
1 1 1 6   0  9  o 127.3589 9.394660  50.15165       6.948861  49.12215       9.450336  51.36347       10.25301  126.0386 12.84272 128.6791 13.71507 -0.000000      0.000000 
1 1 1 6   0  10 o 237.1257 12.04428  171.8235       16.85674  175.8966       23.46670  167.4813       24.22965  240.2225 16.51314 234.0288 17.53780 -0.000000      0.000000 
1 1 1 6   0  11 o 239.7090 10.74911  173.1253       14.75260  169.1034       18.52529  180.0974       24.39103  236.3546 13.19967 243.0635 16.96887 -0.000000      0.000000 
1 1 1 6   0  12 o 295.8442 14.71222  264.5008       25.88396  264.5008       25.88396  0.000000       0.000000  295.8442 14.71222 295.8442 14.71222 -0.000000      0.000000 
1 1 1 6   0  13 o 57.91481 12.02655  12.38232       3.490049  12.51996       4.285714  12.11136       6.013371  60.63113 13.53030 55.19849 19.88674 -0.000000      0.000000 
1 1 1 6   0  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 6   0  15 o 399.7695 15.31734  478.2169       34.87597  461.8373       43.22286  508.7794       59.04118  390.7897 18.58958 408.7494 24.34977 -0.000000      0.000000 
1 1 1 6   0  16 o 303.3632 12.47486  274.5787       21.60158  262.7339       26.83262  296.3939       36.41483  294.6852 15.31957 312.0411 19.69262 -0.000000      0.000000 
1 1 1 6   0  17 o 281.6241 12.09336  238.7870       19.29296  233.2969       23.87139  249.1274       32.76087  277.6161 14.46732 285.6322 19.38284 -0.000000      0.000000 
1 1 1 6   0  18 o 167.3928 10.45767  90.54490       9.397121  99.72559       11.68190  73.71149       15.81836  181.3876 10.85769 153.3980 17.87629 -0.000000      0.000000 
1 1 1 6   0  19 o 106.8055 10.51266  35.48733       6.119369  33.46392       7.639886  39.10902       10.22117  103.1934 12.92881 110.4177 16.58042 -0.000000      0.000000 
1 1 1 6   0  20 o 93.16688 13.45698  27.68780       7.043395  27.68780       7.043395  0.000000       0.000000  93.16688 13.45698 93.16688 13.45698 -0.000000      0.000000 
1 1 1 6   0  21 o 27.81073 18.55032  -2.567093      8.404206  0.000000       0.000000  -2.567093      8.404206  27.81073 18.55032 27.81073 18.55032 -0.000000      0.000000 
1 1 1 6   0  22 o 34.49500 20.73169  3.800870       7.717464  0.000000       0.000000  3.800870       7.717464  34.49500 20.73169 34.49500 20.73169 -0.000000      0.000000 
1 1 1 6   0  23 o 343.1469 14.54773  368.8132       27.90761  374.7143       34.44058  357.5298       47.62400  349.5230 16.56059 336.7707 23.92264 -0.000000      0.000000 
1 1 1 6   0  24 o 95.01534 13.06344  30.43192       6.183040  30.42446       7.593793  30.44661       10.65027  97.37894 13.84880 92.65173 22.15457 -0.000000      0.000000 
1 1 1 6   0  25 f 259.1631 20.04385  211.8771       30.63971  0.000000       0.000000  211.8771       30.63971  259.1631 20.04385 259.1631 20.04385 -0.000000      0.000000 
1 1 1 6   0  26 o 248.1708 12.23414  194.5047       16.78259  198.2210       20.58802  187.1445       28.97384  253.8517 13.65109 242.4900 20.30626 -0.000000      0.000000 
1 1 1 6   0  27 o 127.4092 12.47542  50.81712       9.296890  50.81712       9.296890  0.000000       0.000000  127.4092 12.47542 127.4092 12.47542 -0.000000      0.000000 
1 1 1 6   0  28 o 31.08667 12.52013  3.329009       4.251079  6.515921       4.912077  -6.179726      8.484800  37.66196 18.42410 24.51137 16.95782 -0.000000      0.000000 
1 1 1 6   0  29 o 187.4366 10.58466  102.6117       11.02615  88.36428       13.20316  135.4500       20.04477  168.1212 13.32384 206.7521 16.45038 -0.000000      0.000000 
1 1 1 6   0  30 o 213.8394 11.73262  143.7668       13.73800  140.1097       16.56881  151.8118       24.57475  211.9484 13.18820 215.7304 19.40848 -0.000000      0.000000 
1 1 1 6   0  31 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 6   0  32 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 6   0  33 o 57.89418 17.33116  13.30522       5.227110  13.30522       5.227110  0.000000       0.000000  57.89418 17.33116 57.89418 17.33116 -0.000000      0.000000 
1 1 1 6   0  34 o 26.76502 18.78397  -6.660271      11.47819  0.000000       0.000000  -6.660271      11.47819  26.76502 18.78397 26.76502 18.78397 -0.000000      0.000000 
1 1 1 6   1  0  o 159.0348 10.25373  77.90582       8.975645  81.08885       10.88558  71.14581       15.86370  164.4129 11.07056 153.6566 17.26264 10.75636       20.50746 
1 1 1 6   1  1  o 254.2461 12.26206  191.8722       18.04870  206.4014       29.96514  183.5999       22.61027  261.4645 19.16272 247.0276 15.30432 14.43683       24.52411 
1 1 1 6   1  2  o 531.2587 14.50049  720.0997       3.053874  719.8335       3.055324  1000.341       99.12689  490.6270 1.041261 571.8904 28.98227 -81.26337      29.00097 
1 1 1 6   1  3  o 651.5836 46.70602  1436.315       144.6609  1400.859       314.5963  1445.823       162.9051  623.3934 84.38110 679.7737 40.07043 -56.38037      93.41204 
1 1 1 6   1  4  f 383.8570 27.78662  496.5260       51.13970  400.7584       106.0707  525.5286       58.37195  352.1317 50.36679 415.5823 23.48556 -63.45062      55.57324 
1 1 1 6   1  5  o 260.8760 14.67527  205.0472       22.89636  205.0472       22.89636  0.000000       0.000000  260.8760 14.67527 ?        ?        ?              ?        
1 1 1 6   1  6  o 398.7261 21.31715  483.6628       50.83352  483.6628       50.83352  0.000000       0.000000  398.7261 21.31715 ?        ?        ?              ?        
1 1 1 6   1  7  o 301.4179 19.83475  282.8265       31.04549  285.4716       36.05645  275.2447       61.04546  306.5577 19.66638 296.2780 34.45146 10.27972       39.66951 
1 1 1 6   1  8  o 370.5074 14.21426  421.0492       29.22547  407.6320       51.63746  427.3727       35.44960  364.9320 23.65955 376.0828 15.76092 -11.15073      28.42853 
1 1 1 6   1  9  o 207.6213 9.290172  130.9487       10.71800  126.7444       18.91547  132.9369       13.00767  204.8638 15.43851 210.3788 10.33835 -5.514984      18.58034 
1 1 1 6   1  10 o 297.4388 9.537044  266.2632       16.96001  272.9089       24.35068  260.0021       23.63546  301.0354 13.52531 293.8423 13.44942 7.193146       19.07409 
1 1 1 6   1  11 o 476.2518 17.81740  694.3674       48.29354  687.8618       81.68195  697.8638       59.88065  472.9558 28.87748 479.5478 20.87893 -6.592010      35.63480 
1 1 1 6   1  12 o 354.8012 10.25384  378.0217       21.51864  383.8206       33.08033  373.7679       28.33230  357.0000 15.49371 352.6025 13.43539 4.397461       20.50767 
1 1 1 6   1  13 o 187.4413 9.243483  105.2927       10.36209  0.000000       0.000000  105.2927       10.36209  ?        ?        187.4413 9.243483 ?              ?        
1 1 1 6   1  14 o 564.8187 13.86416  963.1082       46.83127  971.3892       66.21542  954.8203       66.24342  567.2724 19.51737 562.3651 19.69600 4.907288       27.72833 
1 1 1 6   1  15 o 153.5429 9.029629  71.82477       7.064489  72.78294       8.124187  68.85375       14.30572  155.8522 8.716066 151.2336 15.81667 4.618607       18.05926 
1 1 1 6   1  16 o 487.9382 13.74425  722.9216       39.16896  731.3984       50.43212  710.0349       62.18172  492.2153 17.13191 483.6610 21.49687 8.554230       27.48851 
1 1 1 6   1  17 o 506.9808 17.86560  778.6742       54.16959  0.000000       0.000000  778.6742       54.16959  ?        ?        506.9808 17.86560 ?              ?        
1 1 1 6   1  18 o 98.27023 7.615721  28.46776       4.426694  33.19068       6.911812  25.18327       5.763947  105.0297 11.00357 91.51075 10.53178 13.51895       15.23144 
1 1 1 6   1  19 o 151.1288 7.255200  67.46024       6.474865  76.84219       10.18970  61.10661       8.385431  159.7368 10.66621 142.5207 9.837872 17.21609       14.51040 
1 1 1 6   1  20 o 293.6401 12.63160  262.8742       21.09356  260.1048       26.03254  268.1682       35.99293  292.4666 14.88312 294.8137 20.41377 -2.347137      25.26320 
1 1 1 6   1  21 o 172.5602 15.78514  91.14451       16.29054  91.14451       16.29054  0.000000       0.000000  172.5602 15.78514 ?        ?        ?              ?        
1 1 1 6   1  22 o 154.5946 10.10750  75.97255       8.708295  64.66280       14.67388  82.12124       10.81955  144.6326 16.96416 164.5566 10.99379 -19.92404      20.21500 
1 1 1 6   1  23 o 212.2925 10.14193  137.8087       11.21916  140.4973       22.22686  136.8894       12.99624  212.1969 17.51430 212.3881 10.23154 -0.1911926     20.28386 
1 1 1 6   1  24 o 152.2386 9.253779  70.57838       7.418275  72.75782       14.50750  69.80676       8.632143  152.8238 15.87287 151.6534 9.517443 1.170395       18.50756 
1 1 1 6   1  25 o 180.5589 6.953288  99.36552       7.501867  103.5980       10.57402  95.07619       10.64482  184.5158 9.582086 176.6020 10.07852 7.913864       13.90658 
1 1 1 6   1  26 o 248.2422 7.857212  189.2218       11.66303  184.2870       16.36729  194.3125       16.62374  244.9180 11.17403 251.5663 11.04918 -6.648300      15.71442 
1 1 1 6   1  27 f 87.97948 7.404174  23.64031       3.862591  19.67181       5.267022  28.25806       5.681556  79.91000 11.02092 96.04896 9.890730 -16.13896      14.80835 
1 1 1 6   1  28 o 211.9468 7.419427  138.4913       9.367647  123.2370       13.09747  154.4668       13.40354  199.7023 10.96625 224.1913 9.996651 -24.48904      14.83885 
1 1 1 6   1  29 o 65.25812 9.173302  12.90335       3.576379  5.654469       4.634107  23.57953       5.623909  43.28823 14.84521 87.22800 10.78043 -43.93976      18.34660 
1 1 1 6   1  30 f 144.7655 7.576845  64.02333       6.478495  57.27822       8.393082  73.96604       10.19012  135.7279 10.33966 153.8031 11.07817 -18.07527      15.15369 
1 1 1 6   1  31 o 58.65118 11.76607  12.10570       4.348124  10.41914       6.540607  13.44135       5.820539  54.85515 17.59734 62.44722 15.62355 -7.592072      23.53214 
1 1 1 6   1  32 o 66.22329 13.97127  17.52210       5.804701  18.80625       6.682943  13.57680       11.71387  72.93909 15.77874 59.50749 23.06116 13.43161       27.94254 
1 1 1 6   1  33 o 38.46398 14.03680  4.764402       4.198852  4.764402       4.198852  0.000000       0.000000  38.46398 14.03680 ?        ?        ?              ?        
1 1 1 6   1  34 o 37.62187 14.48139  4.639986       4.594936  4.639986       4.594936  0.000000       0.000000  37.62187 14.48139 ?        ?        ?              ?        
1 1 1 6   2  0  o 355.9880 15.19261  384.4345       32.08396  387.9555       42.86160  379.9474       48.38622  358.1511 20.01040 353.8250 22.86583 4.326111       30.38523 
1 1 1 6   2  1  o 523.3499 19.29885  840.5435       59.82141  867.9839       80.08789  805.9115       89.97276  533.9166 25.08113 512.7832 29.33803 21.13342       38.59771 
1 1 1 6   2  2  o 661.0740 46.65837  1518.620       143.7683  1389.491       313.9756  1552.877       161.7181  617.1203 85.07066 705.0278 38.35360 -87.90747      93.31675 
1 1 1 6   2  3  f 399.9141 24.68718  603.8517       36.29323  364.5334       95.35340  644.3953       39.24728  337.1228 47.29353 462.7054 14.18269 -125.5825      49.37435 
1 1 1 6   2  4  o 91.02693 7.444482  24.82552       4.052759  24.82552       4.052759  0.000000       0.000000  91.02693 7.444482 ?        ?        ?              ?        
1 1 1 6   2  5  f 447.9033 23.91049  612.8129       64.04999  612.8129       64.04999  0.000000       0.000000  447.9033 23.91049 ?        ?        ?              ?        
1 1 1 6   2  6  o 273.1301 10.37758  224.4679       16.85115  229.8968       25.37506  220.1850       22.53856  275.9627 15.37483 270.2975 13.94242 5.665253       20.75515 
1 1 1 6   2  7  o 219.4105 9.248063  145.0053       11.34278  144.9362       19.96130  145.0382       13.78452  219.0934 15.23397 219.7275 10.48965 -0.6340637     18.49613 
1 1 1 6   2  8  o 103.8812 7.365712  32.34285       4.576128  0.000000       0.000000  32.34285       4.576128  ?        ?        103.8812 7.365712 ?              ?        
1 1 1 6   2  9  o 231.8752 8.421390  160.6296       11.59080  170.0412       17.69508  153.5567       15.33980  237.7248 12.44606 226.0257 11.34790 11.69905       16.84278 
1 1 1 6   2  10 o 73.98888 6.730643  16.16070       2.951890  13.66392       3.917936  19.43891       4.489374  67.48019 9.708112 80.49757 9.325169 -13.01738      13.46129 
1 1 1 6   2  11 o 213.8112 7.197939  136.0969       9.139975  115.2554       12.39130  160.9678       13.53621  195.9685 10.57266 231.6539 9.770372 -35.68539      14.39588 
1 1 1 6   2  12 o 181.0623 8.012156  98.22247       8.668142  102.3727       12.59084  94.48313       11.95136  184.6882 11.39907 177.4366 11.26232 7.251602       16.02431 
1 1 1 6   2  13 o 501.0996 13.53012  757.9190       40.17789  759.0435       53.37205  756.4485       61.03633  501.8385 17.78294 500.3607 20.39666 1.477844       27.06024 
1 1 1 6   2  14 f 211.5211 9.377688  133.5992       11.07867  136.5784       19.64374  132.2097       13.41587  213.0761 15.41498 209.9660 10.68375 3.110123       18.75538 
1 1 1 6   2  15 o 87.87823 8.249815  23.52215       4.115908  22.06479       6.907907  24.32429       5.124938  85.68056 13.48087 90.07590 9.513354 -4.395348      16.49963 
1 1 1 6   2  16 o 528.9399 67.46313  969.3206       213.4121  0.000000       0.000000  969.3206       213.4121  ?        ?        528.9399 67.46313 ?              ?        
1 1 1 6   2  17 o 188.0328 8.078695  106.1620       8.947429  107.2948       13.94930  105.3702       11.66266  188.7933 12.35434 187.2723 10.41305 1.521057       16.15739 
1 1 1 6   2  18 o 117.1970 10.59571  36.96848       5.188966  35.31815       5.551366  48.38479       14.60084  108.4634 8.557960 125.9306 19.38654 -17.46718      21.19143 
1 1 1 6   2  19 o 148.7198 10.12625  65.61348       6.754058  64.89878       7.395741  69.20422       16.57719  146.9784 8.413600 150.4612 18.42215 -3.482727      20.25251 
1 1 1 6   2  20 o 177.4994 6.827024  95.41908       7.133357  97.95998       9.370810  91.91778       11.00012  180.4501 8.683075 174.5487 10.53742 5.901428       13.65405 
1 1 1 6   2  21 o 214.4412 7.759630  138.5549       9.541074  137.0587       11.88186  141.2709       16.00889  213.1717 9.319847 215.7106 12.40918 -2.538971      15.51926 
1 1 1 6   2  22 o 221.5697 7.950028  149.4011       10.05563  150.2060       12.50884  147.9307       16.90623  222.9268 9.382280 220.2126 12.83685 2.714188       15.90006 
1 1 1 6   2  23 o 178.9624 7.361684  92.62204       7.566825  81.77863       9.274953  114.2037       13.08493  164.3025 9.438894 193.6223 11.29977 -29.31972      14.72337 
1 1 1 6   2  24 o 206.2976 8.133024  131.3736       9.795529  136.4721       12.70908  123.9125       15.37429  211.8201 10.03230 200.7751 12.80380 11.04495       16.26605 
1 1 1 6   2  25 o 94.53416 11.66563  28.10868       5.397575  29.51465       11.30349  27.69340       6.143213  93.91698 20.68355 95.15134 10.79529 -1.234367      23.33125 
1 1 1 6   2  26 o 63.53479 12.09330  12.82061       4.332042  14.17242       8.323449  12.31838       5.073334  65.38573 19.67695 61.68386 14.06448 3.701866       24.18661 
1 1 1 6   2  27 o 217.0785 7.477657  144.8473       9.704953  142.5558       13.52206  147.2816       13.93711  215.3515 10.49901 218.8055 10.65045 -3.453949      14.95531 
1 1 1 6   2  28 o 115.9297 7.171835  41.84155       4.907312  45.92481       6.663589  37.00280       7.253903  122.5038 9.095206 109.3556 11.09135 13.14818       14.34367 
1 1 1 6   2  29 o 48.37143 11.10455  7.272841       3.665641  5.943187       4.849793  9.044682       5.598427  44.24319 15.18594 52.49967 16.20591 -8.256477      22.20911 
1 1 1 6   2  30 o 198.6154 12.80731  125.3888       15.21307  125.3888       15.21307  0.000000       0.000000  198.6154 12.80731 ?        ?        ?              ?        
1 1 1 6   2  31 o 32.80429 13.80616  1.156280       4.608667  1.156280       4.608667  0.000000       0.000000  32.80429 13.80616 ?        ?        ?              ?        
1 1 1 6   2  32 o 41.83069 12.09449  4.256949       4.292921  3.730690       8.973428  4.413142       4.888651  44.36984 18.99077 39.29154 14.98190 5.078300       24.18898 
1 1 1 6   2  33 o 51.68537 10.39326  9.546936       3.386982  7.408622       4.491212  12.36669       5.157431  45.33078 14.58631 58.03997 14.80942 -12.70919      20.78652 
1 1 1 6   2  34 o 37.35285 12.90869  -7.153053      7.641659  -10.53142      8.819132  3.025366       15.30780  29.73505 14.57899 44.97065 21.30704 -15.23560      25.81738 
1 1 1 6   3  0  o 508.8221 32.87104  834.9128       65.44913  822.4203       182.3362  836.7604       70.12224  493.1317 61.82495 524.5125 22.35392 -31.38086      65.74209 
1 1 1 6   3  1  o 367.8390 22.75955  427.6027       34.38163  406.6090       90.82080  431.1147       37.14626  357.7452 42.44878 377.9329 16.43441 -20.18768      45.51910 
1 1 1 6   3  2  o 152.9109 6.037127  70.18052       5.514619  67.63530       7.890053  72.61137       7.710738  150.1856 8.784261 155.6361 8.283984 -5.450470      12.07425 
1 1 1 6   3  3  o 321.4045 20.18886  372.1667       24.94881  393.8310       27.05383  248.9803       64.51169  361.8578 12.50099 280.9511 38.39382 80.90668       40.37772 
1 1 1 6   3  4  o 133.4401 5.539515  52.43029       4.378249  60.57449       6.788557  46.63004       5.728979  142.1494 7.985208 124.7308 7.679932 17.41862       11.07903 
1 1 1 6   3  5  o 321.3902 10.01637  310.9103       19.17336  316.7854       28.55138  306.0847       25.87605  324.0442 14.73250 318.7362 13.57439 5.308014       20.03274 
1 1 1 6   3  6  o 122.3636 6.216542  44.40492       4.401814  46.92072       7.291336  42.96220       5.521538  125.0138 9.752209 119.7134 7.712068 5.300308       12.43308 
1 1 1 6   3  7  o 434.5198 13.49958  573.1784       34.96590  573.8365       51.58194  572.6190       47.56094  434.4850 19.85074 434.5546 18.30037 -0.6964111E-01 26.99917 
1 1 1 6   3  8  o 242.6237 8.962436  178.1334       12.86996  169.8259       19.39568  184.6686       17.20275  237.4156 13.65996 247.8319 11.60631 -10.41629      17.92487 
1 1 1 6   3  9  o 148.2006 7.487948  66.28468       6.602728  60.07450       9.491751  72.10738       9.190854  141.4026 11.22387 154.9986 9.914747 -13.59604      14.97590 
1 1 1 6   3  10 o 103.9283 5.751553  32.33762       3.565891  32.81727       5.249376  31.92665       4.859073  104.6358 8.388438 103.2207 7.871185 1.415062       11.50311 
1 1 1 6   3  11 o 124.6354 5.684074  46.77794       4.150884  45.31398       6.509090  47.78133       5.388798  122.9583 8.851481 126.3124 7.133447 -3.354103      11.36815 
1 1 1 6   3  12 o 128.6991 6.220232  49.60757       4.785379  50.26715       6.893813  48.99419       6.647977  129.5214 8.899625 127.8769 8.692630 1.644524       12.44046 
1 1 1 6   3  13 o 110.6440 6.073133  36.78621       3.988068  35.71303       5.974017  37.64894       5.356361  109.1703 9.149887 112.1178 7.988202 -2.947525      12.14627 
1 1 1 6   3  14 o 386.4722 15.24327  462.9452       32.26020  424.2390       57.52480  480.7032       38.96405  373.4028 25.75914 399.5415 16.30631 -26.13876      30.48654 
1 1 1 6   3  15 o 47.44166 10.35894  6.792896       3.453199  2.626276       5.486900  9.525630       4.443589  39.68849 15.66457 55.19482 13.55918 -15.50633      20.71788 
1 1 1 6   3  16 o 223.3833 14.62569  149.2336       15.68816  147.5815       17.53042  155.8783       35.15595  221.4048 13.23912 225.3618 26.08388 -3.957031      29.25138 
1 1 1 6   3  17 o 680.2396 29.56447  1441.772       120.2758  1441.772       120.2758  0.000000       0.000000  680.2396 29.56447 ?        ?        ?              ?        
1 1 1 6   3  18 o 718.3181 19.03224  1609.945       80.90295  1619.925       107.2638  1596.775       123.2159  723.1077 24.80297 713.5284 28.87415 9.579346       38.06447 
1 1 1 6   3  19 o 272.4793 8.278914  225.9803       13.12394  232.4663       16.86131  216.0118       20.90347  277.8057 10.14855 267.1529 13.08315 10.65277       16.55783 
1 1 1 6   3  20 o 305.8897 9.313521  283.6400       16.23405  282.7877       20.10874  285.2352       27.50960  305.9196 10.99085 305.8598 15.03888 0.5987549E-01  18.62704 
1 1 1 6   3  21 o 138.3464 6.804357  57.22784       5.594474  52.91831       7.420510  62.90324       8.515625  132.4070 9.370799 144.2859 9.868394 -11.87889      13.60871 
1 1 1 6   3  22 f 313.9274 9.950525  312.3069       17.44988  334.2686       21.65461  271.6357       29.46864  331.7695 10.91359 296.0853 16.64167 35.68420       19.90105 
1 1 1 6   3  23 o 280.8718 10.23014  242.2663       16.94830  251.1679       26.42020  236.0418       22.09308  284.5670 15.52406 277.1766 13.32765 7.390381       20.46027 
1 1 1 6   3  24 o 71.88603 11.63091  16.27277       4.790098  19.38841       7.796721  14.38374       6.070981  77.09057 17.33193 66.68150 15.51504 10.40907       23.26182 
1 1 1 6   3  25 o 288.2905 9.183271  257.0598       15.10325  256.9807       18.76456  257.2053       25.45052  289.6930 10.83064 286.8879 14.83331 2.805023       18.36654 
1 1 1 6   3  26 o 58.41929 12.24753  11.14258       4.481624  10.67587       7.528436  11.39876       5.577567  57.81111 18.90673 59.02748 15.57382 -1.216370      24.49506 
1 1 1 6   3  27 o 232.6226 12.04535  167.9600       16.75782  0.000000       0.000000  167.9600       16.75782  ?        ?        232.6226 12.04535 ?              ?        
1 1 1 6   3  28 o 57.63731 9.998853  11.75083       3.732092  15.95727       4.699177  4.565249       6.141797  71.81164 10.94160 43.46298 16.73887 28.34866       19.99771 
1 1 1 6   3  29 o 98.12962 18.40638  35.03878       9.259055  34.63558       10.12105  37.10792       22.92773  103.0812 16.41723 93.17804 32.94926 9.903160       36.81276 
1 1 1 6   3  30 f 55.59501 10.62976  10.48449       3.605292  10.94528       4.756074  9.862017       5.527819  57.20721 14.01223 53.98282 15.98826 3.224388       21.25952 
1 1 1 6   3  31 o 104.6026 8.138218  34.31436       5.042232  30.25966       6.601255  39.99331       7.812346  97.42410 11.32958 111.7812 11.68602 -14.35709      16.27644 
1 1 1 6   3  32 o 150.6182 7.939229  72.45165       7.064792  66.13746       9.169353  81.67579       11.08263  143.2211 10.70497 158.0153 11.72728 -14.79422      15.87846 
1 1 1 6   3  33 o 98.52301 8.382429  32.01727       4.883006  27.33398       6.373287  38.67402       7.598343  90.01102 11.83918 107.0350 11.86989 -17.02396      16.76486 
1 1 1 6   3  34 o 95.48306 8.607252  31.89381       4.844150  31.51866       6.351233  32.41557       7.490098  96.04403 11.05710 94.92209 13.19392 1.121941       17.21450 
1 1 1 6   4  0  o 356.1903 16.29475  383.4138       34.71172  0.000000       0.000000  383.4138       34.71172  ?        ?        356.1903 16.29475 ?              ?        
1 1 1 6   4  1  o 383.6209 17.41145  445.4437       39.94695  445.4437       39.94695  0.000000       0.000000  383.6209 17.41145 ?        ?        ?              ?        
1 1 1 6   4  2  o 340.7891 15.35226  350.6284       31.28992  350.6284       31.28992  0.000000       0.000000  340.7891 15.35226 ?        ?        ?              ?        
1 1 1 6   4  3  o 272.5268 9.579427  223.8199       15.61059  221.1657       22.19605  226.4177       21.95926  270.9045 13.69977 274.1491 13.39321 -3.244629      19.15885 
1 1 1 6   4  4  o 186.8414 7.371611  103.3342       8.174319  118.3701       12.52711  92.18446       10.78744  198.4945 10.55252 175.1882 10.29597 23.30626       14.74322 
1 1 1 6   4  5  o 104.3710 6.326245  33.45363       3.735071  30.19761       6.245572  35.26650       4.660276  100.2618 10.41575 108.4801 7.183152 -8.218384      12.65249 
1 1 1 6   4  6  o 192.6217 7.374513  112.1192       8.424875  95.92178       11.94858  128.1335       11.88085  178.6385 11.18395 206.6049 9.615252 -27.96648      14.74903 
1 1 1 6   4  7  o 258.6203 10.06279  205.8315       15.16173  155.4705       21.73121  253.5974       21.16390  226.8733 16.01601 290.3674 12.18713 -63.49411      20.12557 
1 1 1 6   4  8  o 329.1679 10.29514  325.6675       20.23027  312.9619       27.61250  340.3903       29.72389  322.2961 14.32532 336.0397 14.79002 -13.74365      20.59028 
1 1 1 6   4  9  o 189.5447 7.085613  107.7504       8.030608  110.6319       11.47618  104.9856       11.24145  192.0286 9.992751 187.0608 10.04831 4.967834       14.17123 
1 1 1 6   4  10 o 337.0264 10.28892  340.6483       20.66100  354.2178       30.80652  329.5549       27.85417  343.0388 15.01596 331.0140 14.07011 12.02478       20.57783 
1 1 1 6   4  11 o 281.2007 9.467434  235.6517       15.84502  256.9462       23.88774  218.9216       21.17347  292.4271 13.65876 269.9743 13.11364 22.45282       18.93487 
1 1 1 6   4  12 o 318.9424 20.35928  314.5637       26.17930  304.6190       71.35421  316.1106       28.14181  313.5963 38.04543 324.2887 14.51022 -10.69241      40.71856 
1 1 1 6   4  13 o 60.53563 10.60049  14.22630       3.094714  2.674931       9.065687  15.74994       3.292491  48.55123 19.79526 72.52003 7.591374 -23.96880      21.20097 
1 1 1 6   4  14 o 147.7814 9.671967  60.94937       7.593551  56.00671       8.743553  76.11906       15.31779  136.6244 10.70073 158.9383 16.11466 -22.31390      19.34393 
1 1 1 6   4  15 o 393.6086 23.26959  438.0863       33.83009  426.8538       35.63766  540.4631       107.5901  376.1101 15.84338 411.1072 43.75938 -34.99710      46.53919 
1 1 1 6   4  16 o 223.6077 10.60001  150.0947       13.03726  153.3897       23.75341  148.6741       15.59638  224.9219 17.65826 222.2935 11.73143 2.628464       21.20001 
1 1 1 6   4  17 o 154.4017 6.895510  71.66380       6.364017  68.63567       8.960603  74.74589       9.040082  151.0967 9.915985 157.7066 9.584648 -6.609894      13.79102 
1 1 1 6   4  18 o 466.2805 32.74695  747.1870       59.74393  751.4636       64.26626  719.9685       162.1314  493.6926 21.76608 438.8684 61.77126 54.82419       65.49390 
1 1 1 6   4  19 o 262.3013 8.763114  207.5330       13.52147  204.3804       17.54402  212.1454       21.22085  260.1271 11.27710 264.4754 13.41625 -4.348358      17.52623 
1 1 1 6   4  20 o 148.4109 6.855123  66.29980       6.070185  60.19304       8.379071  73.04457       8.805900  141.2048 9.922019 155.6169 9.461733 -14.41206      13.71025 
1 1 1 6   4  21 o 146.9652 6.869218  65.13528       5.998696  63.81520       8.004742  66.82625       9.059754  145.3540 9.208183 148.5763 10.19578 -3.222275      13.73844 
1 1 1 6   4  22 o 255.0948 8.082747  198.4304       12.09203  199.3928       15.66795  197.0129       19.01550  256.3271 10.22048 253.8625 12.52457 2.464676       16.16549 
1 1 1 6   4  23 o 48.60413 10.50915  7.439663       3.427172  9.247451       4.533791  5.029448       5.234986  53.75823 13.97293 43.45002 15.70115 10.30820       21.01830 
1 1 1 6   4  24 o 122.0787 7.013400  44.96237       5.092868  41.27590       6.785447  49.71825       7.707063  116.4423 9.743646 127.7151 10.09022 -11.27280      14.02680 
1 1 1 6   4  25 f 295.3800 15.18372  273.9300       26.82288  0.000000       0.000000  273.9300       26.82288  ?        ?        295.3800 15.18372 ?              ?        
1 1 1 6   4  26 o 79.85487 8.567982  19.16598       4.021610  16.67134       5.139255  23.10663       6.459220  73.44567 11.70005 86.26406 12.51999 -12.81839      17.13596 
1 1 1 6   4  27 o 165.5531 9.417451  83.94189       9.324314  83.94189       9.324314  0.000000       0.000000  165.5531 9.417451 ?        ?        ?              ?        
1 1 1 6   4  28 o 93.08931 10.97648  28.38540       5.799793  26.97930       9.149095  29.33007       7.499099  89.58968 17.70325 96.58894 12.98182 -6.999252      21.95296 
1 1 1 6   4  29 o 116.7611 9.596537  42.18188       6.551013  49.54643       10.71324  37.78353       8.279280  124.1969 14.42327 109.3253 12.66268 14.87166       19.19307 
1 1 1 6   4  30 o 104.8996 7.747709  34.29554       4.801274  32.51101       6.255291  36.85440       7.490472  101.9356 10.26066 107.8635 11.61150 -5.927910      15.49542 
1 1 1 6   4  31 o 85.69263 9.034742  24.79100       4.325382  27.12062       5.609012  21.37316       6.793917  92.58337 10.12994 78.80189 14.96297 13.78148       18.06948 
1 1 1 6   4  32 o 79.28319 9.749177  21.03358       4.319756  19.42780       5.324894  24.12452       7.387781  76.79269 11.59431 81.77368 15.67667 -4.980988      19.49835 
1 1 1 6   4  33 o 76.95106 16.83330  25.71932       5.820738  24.73309       5.932639  51.12588       30.11130  85.38741 11.61737 68.51470 31.59869 16.87271       33.66660 
1 1 1 6   5  0  o 363.1881 16.61619  399.0330       36.09187  399.0330       36.09187  0.000000       0.000000  363.1881 16.61619 ?        ?        ?              ?        
1 1 1 6   5  1  o 306.7408 10.36385  284.2967       18.98079  267.1165       26.95640  301.1905       26.73081  297.4422 15.15350 316.0394 14.14245 -18.59723      20.72770 
1 1 1 6   5  2  o 144.3624 7.091794  62.66461       6.114699  59.97802       8.740102  65.24027       8.557761  141.3086 10.34193 147.4163 9.706629 -6.107712      14.18359 
1 1 1 6   5  3  o 119.4342 6.820623  42.75130       4.860711  46.99141       7.018274  38.84258       6.738429  125.1289 9.378346 113.7394 9.906071 11.38953       13.64125 
1 1 1 6   5  4  o 187.0042 7.545825  104.8749       8.405771  103.1054       11.34914  107.0251       12.51067  185.2938 10.24132 188.7146 11.08482 -3.420761      15.09165 
1 1 1 6   5  5  o 295.5896 9.024756  262.2863       15.92092  253.4373       21.69422  272.6149       23.43790  290.2383 12.49808 300.9410 13.02240 -10.70273      18.04951 
1 1 1 6   5  6  o 221.3840 7.850120  146.5148       10.35949  138.8851       13.97686  155.8160       15.43206  215.0404 10.86784 227.7277 11.33083 -12.68729      15.70024 
1 1 1 6   5  7  o 572.9611 15.45718  997.8610       52.85003  1001.975       72.47773  993.1897       77.23097  574.5374 21.09308 571.3848 22.60042 3.152527       30.91435 
1 1 1 6   5  8  o 91.58823 5.134441  25.03787       2.801929  28.28218       4.084303  22.15356       3.851031  97.17820 7.027531 85.99827 7.487572 11.17993       10.26888 
1 1 1 6   5  9  o 24.57194 6.381403  0.7148699      1.561466  2.901789       1.837996  -4.957225      2.960057  30.94994 9.231338 18.19394 8.813152 12.75600       12.76281 
1 1 1 6   5  10 o 687.2291 40.17379  1383.969       105.6212  1729.565       320.0233  1341.722       111.8909  711.2631 75.23241 663.1952 28.21025 48.06793       80.34759 
1 1 1 6   5  11 o 53.88814 7.672356  8.607228       1.933819  9.326936       4.505877  8.444733       2.141027  54.66461 13.78503 53.11166 6.740405 1.552948       15.34471 
1 1 1 6   5  12 o 347.6146 21.62867  346.1845       30.45488  337.9403       32.54532  404.2451       86.36839  335.0222 16.24309 360.2069 40.09188 -25.18466      43.25733 
1 1 1 6   5  13 o 368.0298 22.30838  433.3920       32.06495  439.1938       34.37621  394.5467       88.94990  381.9598 15.04853 354.0998 42.00234 27.86002       44.61676 
1 1 1 6   5  14 o 611.5781 18.50991  1145.975       67.67909  1184.730       96.06374  1107.781       95.36546  622.0423 25.82220 601.1140 26.52699 20.92828       37.01982 
1 1 1 6   5  15 o 481.1664 14.73948  702.6584       42.31828  643.1271       57.94608  770.6974       61.94836  459.3060 21.09481 503.0269 20.59170 -43.72098      29.47896 
1 1 1 6   5  16 o 418.0531 11.98130  520.4609       29.54910  473.1005       38.16758  591.3172       46.68481  395.0490 16.15464 441.0573 17.69841 -46.00836      23.96260 
1 1 1 6   5  17 o 183.4005 9.991875  105.7983       9.693103  93.10939       18.09013  110.9086       11.48022  174.8179 17.30252 191.9830 9.998646 -17.16505      19.98375 
1 1 1 6   5  18 o 368.0374 10.76796  412.7216       23.52849  417.3912       31.54431  406.8659       35.32421  370.7900 14.22482 365.2849 16.16942 5.505127       21.53591 
1 1 1 6   5  19 f 62.48431 9.698049  11.90815       3.953099  3.228120       5.440776  21.61423       5.753365  40.44994 15.70529 84.51868 11.38211 -44.06874      19.39610 
1 1 1 6   5  20 o 202.5797 8.696092  124.5846       10.31935  125.7948       16.35620  123.7843       13.30065  203.0609 13.46821 202.0984 11.00433 0.9624176      17.39218 
1 1 1 6   5  21 o 158.6719 7.587942  76.08063       7.100678  74.30467       9.253511  78.62388       11.07354  156.6143 9.879363 160.7295 11.51979 -4.115250      15.17588 
1 1 1 6   5  22 o 100.3891 8.676228  30.78557       4.775302  30.99661       8.701738  30.69463       5.712291  100.1708 14.52508 100.6074 9.493670 -0.4365692     17.35246 
1 1 1 6   5  23 o 107.7321 7.509561  34.81873       4.716514  38.01745       7.704800  32.90170       5.964687  111.4249 11.56199 104.0392 9.586152 7.385712       15.01912 
1 1 1 6   5  24 o 33.94674 9.535530  1.764299       2.962472  3.490547       4.207453  0.6709489E-01  4.171908  37.59681 13.99308 30.29667 12.95758 7.300137       19.07106 
1 1 1 6   5  25 o 150.2486 11.00923  74.48292       7.433786  76.43142       8.245807  66.02586       17.17878  158.4891 8.699363 142.0081 20.22706 16.48096       22.01847 
1 1 1 6   5  26 o 189.1883 8.850251  109.6525       9.718093  118.5930       16.02140  104.4483       12.22355  194.4095 13.77960 183.9671 11.10992 10.44247       17.70050 
1 1 1 6   5  27 o 101.8539 8.725648  33.82129       4.878122  36.68872       6.003232  28.24788       8.369489  109.4525 9.170925 94.25526 14.84728 15.19722       17.45130 
1 1 1 6   5  28 o 250.4195 10.48461  200.4587       15.64123  207.0422       23.30058  195.0588       21.10249  253.5299 15.36707 247.3090 14.26749 6.220901       20.96922 
1 1 1 6   5  29 o 63.41568 11.97682  13.93383       4.260414  12.81377       8.575340  14.30090       4.909143  60.74563 20.19370 66.08573 12.88376 -5.340099      23.95364 
1 1 1 6   5  30 o 165.1456 9.960516  91.00330       9.558265  80.67660       14.75856  98.46409       12.54457  154.8847 15.93269 175.4066 11.95814 -20.52185      19.92103 
1 1 1 6   5  31 f 89.11287 11.97415  29.28832       5.956673  24.67922       9.642275  32.13291       7.574979  79.64297 20.21017 98.58276 12.84796 -18.93979      23.94830 
1 1 1 6   5  32 o 77.20322 11.88685  21.10024       5.055551  27.74606       9.033962  18.06998       6.100198  83.95714 18.49154 70.44930 14.94160 13.50784       23.77370 
1 1 1 6   5  33 o 41.20979 11.27987  6.050578       4.208881  0.9712170      7.591350  8.304912       5.057356  36.22849 16.38223 46.19108 15.51015 -9.962597      22.55975 
1 1 1 6   6  0  o 168.5498 7.401182  85.27541       7.451050  91.31823       10.65705  79.49658       10.42165  174.4057 10.21716 162.6939 10.71073 11.71179       14.80236 
1 1 1 6   6  1  o 235.1321 8.682619  166.3177       12.20549  163.5759       17.39858  168.9745       17.12697  233.2021 12.47484 237.0621 12.08014 -3.859985      17.36524 
1 1 1 6   6  2  o 236.6986 8.508473  167.5303       11.98373  145.3874       16.36038  193.1641       17.60285  219.8697 12.44176 253.5275 11.60945 -33.65785      17.01695 
1 1 1 6   6  3  o 427.1202 13.35786  552.4714       34.12117  552.4645       48.41321  552.4783       48.09757  427.0997 18.95345 427.1407 18.82807 -0.4095459E-01 26.71572 
1 1 1 6   6  4  o 37.00059 7.998239  3.963949       1.904497  4.973176       3.050628  3.319395       2.437952  40.36169 11.85622 33.63949 10.73859 6.722198       15.99648 
1 1 1 6   6  5  o 394.7637 11.57772  469.6068       27.28415  463.0028       37.35659  477.1574       39.94450  391.8807 15.93922 397.6466 16.79629 -5.765930      23.15543 
1 1 1 6   6  6  o 160.3036 6.563970  77.52240       6.166853  79.59991       8.022706  74.52216       9.641137  162.9891 8.230308 157.6181 10.22765 5.370972       13.12794 
1 1 1 6   6  7  o 444.2426 13.82241  597.2234       36.60624  656.1363       52.03096  539.4820       51.51102  466.1726 18.66245 422.3127 20.39482 43.85995       27.64481 
1 1 1 6   6  8  o 491.5623 21.24917  730.8864       62.46935  0.000000       0.000000  730.8864       62.46935  ?        ?        491.5623 21.24917 ?              ?        
1 1 1 6   6  9  o 383.0726 23.00851  515.0613       34.06579  366.7269       89.35471  540.2875       36.84879  342.1915 43.66183 423.9536 14.53311 -81.76208      46.01702 
1 1 1 6   6  10 f 311.9420 12.56706  292.1429       23.44519  292.1429       23.44519  0.000000       0.000000  311.9420 12.56706 ?        ?        ?              ?        
1 1 1 6   6  11 o 201.3182 12.91017  119.8689       11.51607  118.7011       12.57252  125.9548       28.70092  198.9346 10.56734 203.7017 23.55889 -4.767059      25.82034 
1 1 1 6   6  12 o 339.9961 10.36183  347.9215       21.06692  355.5786       30.02511  340.4966       29.56642  343.6871 14.60747 336.3051 14.70005 7.381958       20.72366 
1 1 1 6   6  13 o 98.55550 7.923862  29.64430       4.170372  28.14625       7.841945  30.23503       4.924465  96.68433 13.56193 100.4267 8.199052 -3.742348      15.84772 
1 1 1 6   6  14 o 213.4240 7.726325  136.8519       9.850527  138.7054       14.31953  135.1868       13.57201  214.7715 11.14822 212.0764 10.70053 2.695129       15.45265 
1 1 1 6   6  15 f 295.2045 10.52734  266.6455       18.33030  241.4647       27.48016  286.8306       24.60364  282.1666 16.28423 308.2423 13.34630 -26.07571      21.05469 
1 1 1 6   6  16 o 122.1123 7.853720  45.75928       5.306452  42.71451       9.344713  47.20837       6.446692  118.8702 13.14458 125.3545 8.599058 -6.484222      15.70744 
1 1 1 6   6  17 o 122.4067 7.536468  45.29370       4.963096  44.93480       9.321250  45.43571       5.863343  121.8402 12.79196 122.9731 7.972394 -1.132904      15.07294 
1 1 1 6   6  18 o 233.6072 12.03084  177.9119       14.54323  145.2906       27.36540  190.7517       17.16841  216.1173 21.17220 251.0972 11.43252 -34.97987      24.06168 
1 1 1 6   6  19 o 267.4837 8.652767  218.8611       13.73652  233.4035       18.74026  201.9752       20.19382  277.4672 11.29322 257.5002 13.11277 19.96698       17.30553 
1 1 1 6   6  20 o 322.9236 16.19912  322.4604       31.28510  322.4604       31.28510  0.000000       0.000000  322.9236 16.19912 ?        ?        ?              ?        
1 1 1 6   6  21 o 113.8200 9.925960  41.85555       5.638983  36.18315       11.36148  43.70960       6.495499  107.4816 17.67479 120.1583 9.038836 -12.67667      19.85192 
1 1 1 6   6  22 o 69.23558 10.20638  15.59682       3.413079  14.16953       7.534401  15.96533       3.828421  65.89131 18.40903 72.57986 8.819770 -6.688545      20.41276 
1 1 1 6   6  23 o 53.52322 11.08821  6.986629       3.943123  16.03910       6.868812  2.537079       4.815664  70.03230 16.64478 37.01414 14.65416 33.01815       22.17641 
1 1 1 6   6  24 o 54.86213 10.94573  9.812332       3.741528  10.43721       4.951595  8.980751       5.712174  56.69606 14.53495 53.02819 16.36983 3.667870       21.89146 
1 1 1 6   6  25 o 143.0154 7.451454  63.39562       6.185077  65.26355       7.925664  60.48623       9.891406  146.2368 9.062181 139.7941 11.83104 6.442719       14.90291 
1 1 1 6   6  26 o 156.5458 8.463511  76.82361       7.493388  74.09098       12.71888  78.27636       9.273763  153.3728 13.86609 159.7188 9.708531 -6.346008      16.92702 
1 1 1 6   6  27 o 80.44475 10.47271  20.38223       4.122339  22.15207       8.750392  19.87740       4.673441  80.52542 18.55160 80.36407 9.723634 0.1613541      20.94543 
1 1 1 6   6  28 o 40.48512 11.46746  2.946301       4.466356  -3.093064      7.670415  6.044392       5.493769  35.89980 16.32591 45.07045 16.10823 -9.170650      22.93491 
1 1 1 6   6  29 o 130.6705 7.896753  55.42844       5.912797  61.01400       7.635542  47.06191       9.345001  140.2864 9.100767 121.0546 12.90778 19.23178       15.79351 
1 1 1 6   6  30 o 60.76998 10.18620  13.44746       3.823922  17.07852       4.931634  7.972992       6.055427  72.97753 11.29940 48.56243 16.95164 24.41510       20.37240 
1 1 1 6   6  31 f 96.64285 10.24728  30.55779       5.004481  36.78326       10.15016  28.55838       5.752250  99.18230 17.76406 94.10339 10.22083 5.078918       20.49457 
1 1 1 6   6  32 o 109.6267 9.977144  39.45323       6.541375  0.000000       0.000000  39.45323       6.541375  ?        ?        109.6267 9.977144 ?              ?        
1 1 1 6   7  0  o 231.4761 8.607205  161.0262       11.90807  156.9412       16.99549  164.9656       16.68978  228.5687 12.43285 234.3835 11.90631 -5.814819      17.21441 
1 1 1 6   7  1  o 581.9160 17.68323  1033.280       61.36518  946.5892       86.91430  1119.451       86.65324  557.0651 26.08789 606.7670 23.87902 -49.70190      35.36645 
1 1 1 6   7  2  o 84.32639 7.068632  21.49967       3.456346  28.58757       5.022099  15.12126       4.764120  97.67117 8.597508 70.98159 11.22253 26.68958       14.13726 
1 1 1 6   7  3  o 370.4146 11.79082  413.3458       26.03629  459.1944       37.38791  370.1769       36.27887  390.4626 16.01052 350.3665 17.31350 40.09610       23.58165 
1 1 1 6   7  4  o 728.0359 22.03365  1636.031       95.18330  1835.257       133.1659  1427.926       136.1011  775.0118 28.73018 681.0599 33.41412 93.95190       44.06730 
1 1 1 6   7  5  o 250.7455 9.151173  188.8644       13.71798  186.7030       19.60502  190.9378       19.20157  249.3224 13.14800 252.1686 12.73208 -2.846207      18.30235 
1 1 1 6   7  6  o 386.1907 17.32384  449.3211       40.01219  0.000000       0.000000  449.3211       40.01219  ?        ?        386.1907 17.32384 ?              ?        
1 1 1 6   7  7  o 576.5200 36.87807  1115.515       80.21702  982.3610       226.3539  1134.640       85.78455  541.2182 69.93092 611.8218 23.44433 -70.60358      73.75615 
1 1 1 6   7  8  o 237.5038 12.66267  169.3668       17.98631  169.3668       17.98631  0.000000       0.000000  237.5038 12.66267 ?        ?        ?              ?        
1 1 1 6   7  9  o 471.7278 16.46403  670.3190       46.44874  670.3190       46.44874  0.000000       0.000000  471.7278 16.46403 ?        ?        ?              ?        
1 1 1 6   7  10 o 267.8458 9.647103  216.0983       15.39666  220.2957       21.01389  211.2332       22.62343  270.7302 12.97847 264.9614 14.27676 5.768799       19.29421 
1 1 1 6   7  11 o 210.7101 8.679467  133.3040       10.92979  140.3355       15.75638  126.7826       15.17416  216.0664 12.19334 205.3539 12.35536 10.71255       17.35893 
1 1 1 6   7  12 o 343.7437 11.75047  357.7921       24.09270  363.6813       33.05770  351.1202       35.18628  346.9211 15.93293 340.5663 17.27530 6.354828       23.50094 
1 1 1 6   7  13 o 145.6222 7.452883  63.77364       6.488509  64.70595       9.099889  62.80941       9.254335  146.7176 10.37068 144.5268 10.70658 2.190857       14.90577 
1 1 1 6   7  14 o 127.2478 8.583182  48.57991       6.512142  54.14197       9.568031  43.77975       8.888577  134.0168 11.93760 120.4788 12.33603 13.53800       17.16636 
1 1 1 6   7  15 o 123.4982 6.577226  46.11878       4.828846  41.06577       6.913280  50.93274       6.747765  116.8102 9.895943 130.1862 8.666599 -13.37599      13.15445 
1 1 1 6   7  16 o 62.23703 9.312547  10.20721       2.899536  16.39680       6.346970  8.574738       3.259554  72.09993 15.19824 52.37413 10.76603 19.72580       18.62509 
1 1 1 6   7  17 o 311.6819 10.18308  296.0659       18.95809  295.6723       27.48999  296.4229       26.17957  311.3352 14.76386 312.0285 14.02884 -0.6933594     20.36615 
1 1 1 6   7  18 o 98.45227 8.853581  29.78420       5.135992  35.36892       7.237185  24.11786       7.289880  108.0124 11.20340 88.89215 13.71231 19.12024       17.70716 
1 1 1 6   7  19 o 329.7391 15.16117  334.8725       29.89850  0.000000       0.000000  334.8725       29.89850  ?        ?        329.7391 15.16117 ?              ?        
1 1 1 6   7  20 o 36.43966 10.33235  2.035300       3.507174  -4.510891      6.929594  4.289559       4.066450  33.36787 15.30403 39.51144 13.88585 -6.143566      20.66471 
1 1 1 6   7  21 o 112.1776 8.430851  38.83871       5.528814  40.04753       7.174599  37.07132       8.675266  114.6507 10.46344 109.7045 13.22246 4.946251       16.86170 
1 1 1 6   7  22 o 82.09910 11.20586  21.72628       5.252607  21.94294       8.049547  21.56562       6.931764  82.06469 16.96160 82.13351 14.64886 -0.6881714E-01 22.41171 
1 1 1 6   7  23 o 93.90649 6.991364  26.93344       3.816632  26.94280       6.161647  26.92762       4.861569  93.68587 10.99706 94.12711 8.636056 -0.4412460     13.98273 
1 1 1 6   7  24 o 38.04724 8.772332  1.913115       2.578781  9.024057       4.494880  -1.575827      3.148484  52.73666 14.01278 23.35782 10.55734 29.37884       17.54466 
1 1 1 6   7  25 o 72.69034 7.512127  15.36358       3.137747  19.72787       5.436724  13.18383       3.842238  79.83065 11.38731 65.55002 9.800882 14.28063       15.02425 
1 1 1 6   7  26 o 147.5364 7.675762  62.58278       6.386765  82.40110       11.60619  53.97474       7.649062  162.5617 11.93782 132.5111 9.651831 30.05064       15.35152 
1 1 1 6   7  27 o 33.37630 10.45619  -0.2894389     3.303299  0.1687467E-02  7.624332  -0.3567154     3.665159  39.35766 17.17418 27.39494 11.93209 11.96272       20.91237 
1 1 1 6   7  28 o 162.1557 7.803785  81.10140       7.451278  74.47350       9.586897  91.21465       11.84228  154.3906 10.38271 169.9207 11.65313 -15.53012      15.60757 
1 1 1 6   7  29 o 102.8713 8.037637  33.00021       4.857754  29.84211       6.208648  37.98525       7.800432  97.04367 10.69753 108.6990 11.99905 -11.65528      16.07527 
1 1 1 6   7  30 o 32.96138 10.26962  -1.554937      3.794649  -4.318453      4.636734  4.049731       6.603227  24.87966 11.76997 41.04310 16.83236 -16.16344      20.53924 
1 1 1 6   7  31 o 116.6194 9.759583  44.13821       6.806882  44.13821       6.806882  0.000000       0.000000  116.6194 9.759583 ?        ?        ?              ?        
1 1 1 6   7  32 o 41.92612 17.83532  5.696361       7.827507  5.696361       7.827507  0.000000       0.000000  41.92612 17.83532 ?        ?        ?              ?        
1 1 1 6   8  0  o 273.4374 13.54750  224.5966       22.15457  224.5966       22.15457  0.000000       0.000000  273.4374 13.54750 ?        ?        ?              ?        
1 1 1 6   8  1  o 385.1016 12.20521  446.7118       28.10924  451.6259       39.95608  441.8967       39.55193  387.1992 17.25449 383.0038 17.26706 4.195404       24.41042 
1 1 1 6   8  2  o 394.2231 12.45047  468.2577       29.35210  476.6660       41.72853  460.0231       41.29514  397.7367 17.54249 390.7095 17.67253 7.027252       24.90095 
1 1 1 6   8  3  o 213.4750 8.398341  136.7030       10.71966  140.9668       15.31076  132.6032       15.01339  216.7431 11.81150 210.2070 11.94223 6.536163       16.79668 
1 1 1 6   8  4  o 282.1970 13.79761  239.2806       23.28642  0.000000       0.000000  239.2806       23.28642  ?        ?        282.1970 13.79761 ?              ?        
1 1 1 6   8  5  o 442.8245 13.74033  592.3317       36.34818  628.0251       51.63328  557.2652       51.17793  456.1645 18.92613 429.4845 19.92457 26.67999       27.48067 
1 1 1 6   8  6  o 212.0955 12.17602  135.0590       15.44482  135.0590       15.44482  0.000000       0.000000  212.0955 12.17602 ?        ?        ?              ?        
1 1 1 6   8  7  o 209.1369 8.514442  131.4189       10.64190  129.0080       15.25568  133.7040       14.85226  207.2478 12.30823 211.0261 11.76820 -3.778244      17.02888 
1 1 1 6   8  8  o 315.6138 9.913450  297.6159       18.64261  273.9635       25.09629  326.7373       27.84702  301.7390 13.90695 329.4886 14.13162 -27.74960      19.82690 
1 1 1 6   8  9  o 320.0279 10.06104  307.8082       19.22314  296.7728       26.26521  320.5384       28.21014  313.9045 13.99062 326.1513 14.46238 -12.24683      20.12207 
1 1 1 6   8  10 o 134.6370 6.926773  53.23364       5.475577  48.62403       6.990248  60.55320       8.808517  127.2920 9.182166 141.9819 10.37346 -14.68990      13.85355 
1 1 1 6   8  11 o 35.66993 10.12199  1.842879       3.174792  1.822120       3.939607  1.881334       5.361925  33.47376 13.25378 37.86609 15.30217 -4.392334      20.24399 
1 1 1 6   8  12 o 126.9846 8.409502  48.56386       6.376046  49.10047       9.309972  48.08984       8.750217  127.6194 12.19791 126.3498 11.57972 1.269585       16.81900 
1 1 1 6   8  13 o 189.6065 8.667726  109.4197       9.698698  129.8223       13.72692  89.08165       13.70516  207.5689 11.05769 171.6441 13.35085 35.92485       17.33545 
1 1 1 6   8  14 o 47.51874 9.775949  6.991776       2.972987  8.114400       4.107473  5.756511       4.308613  50.84771 13.34031 44.18978 14.29380 6.657928       19.55190 
1 1 1 6   8  15 o 137.3956 7.818198  56.45604       6.388167  51.71984       8.501773  62.59740       9.681157  130.8681 10.86249 143.9230 11.24737 -13.05486      15.63640 
1 1 1 6   8  16 o 150.5344 12.02200  74.18309       9.196241  60.71193       17.77548  79.10654       10.74615  139.4015 21.32100 161.6672 11.11437 -22.26567      24.04400 
1 1 1 6   8  17 o 224.2051 17.03304  173.2207       16.65462  139.9700       38.73631  180.7612       18.44665  204.8003 31.62579 243.6099 12.66124 -38.80965      34.06608 
1 1 1 6   8  18 o 130.5793 11.45002  51.89128       8.941846  51.89128       8.941846  0.000000       0.000000  130.5793 11.45002 ?        ?        ?              ?        
1 1 1 6   8  19 o 57.25512 18.36900  10.19037       7.126676  10.19037       7.126676  0.000000       0.000000  57.25512 18.36900 ?        ?        ?              ?        
1 1 1 6   8  20 o 79.04443 13.73723  8.932497       3.243548  40.90294       15.94283  7.552058       3.312834  109.3472 24.93213 48.74163 11.54273 60.60559       27.47445 
1 1 1 6   8  21 o 224.5853 8.537016  155.1638       11.14000  155.0316       17.99376  155.2459       14.18548  223.7565 13.44621 225.4140 10.52245 -1.657501      17.07403 
1 1 1 6   8  22 o 75.10473 7.685899  16.62203       3.363082  20.41895       5.581494  14.45779       4.213926  81.46613 11.45584 68.74333 10.24967 12.72279       15.37180 
1 1 1 6   8  23 o 79.75114 8.901238  20.89637       3.822684  17.46544       6.456559  22.74816       4.743419  73.17063 15.24883 86.33167 9.187028 -13.16103      17.80248 
1 1 1 6   8  24 o 113.8885 6.780404  39.42020       4.597086  43.30753       6.917499  36.34550       6.152122  118.8335 9.733389 108.9436 9.442281 9.889870       13.56081 
1 1 1 6   8  25 o 53.29085 11.29212  8.621556       3.256433  9.968101       7.679576  8.326358       3.595709  55.85625 19.11098 50.72544 12.03407 5.130814       22.58425 
1 1 1 6   8  26 o 31.29547 9.310391  0.4640413      2.791414  2.318612       4.938876  -0.4064624     3.383699  36.34706 14.68688 26.24387 11.44680 10.10319       18.62078 
1 1 1 6   8  27 o 60.29524 11.15029  12.29730       4.048806  11.48076       5.429565  13.32007       6.076677  58.19467 15.37141 62.39582 16.15659 -4.201149      22.30058 
1 1 1 6   8  28 o 47.24889 11.09722  7.747572       4.019034  0.5919110E-03  7.819820  10.52852       4.685186  38.87128 17.16262 55.62649 14.07258 -16.75521      22.19444 
1 1 1 6   8  29 o 56.73617 14.61034  11.32044       4.987477  11.32044       4.987477  0.000000       0.000000  56.73617 14.61034 ?        ?        ?              ?        
1 1 1 6   8  30 o 102.3755 18.45637  40.62550       10.88456  40.62550       10.88456  0.000000       0.000000  102.3755 18.45637 ?        ?        ?              ?        
1 1 1 6   8  31 o 64.73225 12.85709  17.46440       5.018497  18.48881       8.735909  16.95981       6.131129  63.35181 20.33874 66.11269 15.73388 -2.760880      25.71418 
1 1 1 6   9  0  o 312.7766 14.60725  294.3739       27.32429  0.000000       0.000000  294.3739       27.32429  ?        ?        312.7766 14.60725 ?              ?        
1 1 1 6   9  1  o 50.05658 13.87182  7.758868       4.296402  0.000000       0.000000  7.758868       4.296402  ?        ?        50.05658 13.87182 ?              ?        
1 1 1 6   9  2  o 147.3116 10.43876  65.10609       9.196707  0.000000       0.000000  65.10609       9.196707  ?        ?        147.3116 10.43876 ?              ?        
1 1 1 6   9  3  o 528.0228 22.80445  847.3448       72.01426  847.3448       72.01426  0.000000       0.000000  528.0228 22.80445 ?        ?        ?              ?        
1 1 1 6   9  4  o 370.4525 17.02173  414.3201       37.71225  414.3201       37.71225  0.000000       0.000000  370.4525 17.02173 ?        ?        ?              ?        
1 1 1 6   9  5  o 229.8239 8.850186  158.7546       12.15930  161.0334       17.49952  156.6274       16.90746  231.4047 12.64468 228.2431 12.38610 3.161575       17.70037 
1 1 1 6   9  6  o 167.8791 8.019226  84.62885       8.045479  86.25715       11.64591  83.14222       11.12782  169.4115 11.49434 166.3467 11.18535 3.064804       16.03845 
1 1 1 6   9  7  o 266.3914 9.416712  213.0522       14.97630  227.4187       21.96822  200.5779       20.47038  274.7449 13.36962 258.0379 13.26466 16.70700       18.83342 
1 1 1 6   9  8  o 186.2279 8.061623  103.6709       8.906553  86.56522       12.12138  123.7436       13.13060  169.5818 11.95161 202.8741 10.82210 -33.29224      16.12325 
1 1 1 6   9  9  o 408.8250 13.05297  508.4368       31.91187  517.9229       45.43519  499.2011       44.83127  412.6057 18.41241 405.0442 18.50684 7.561584       26.10594 
1 1 1 6   9  10 o 237.8561 9.049286  170.6526       12.77106  169.8947       17.00978  171.6319       19.33480  237.3874 11.98104 238.3249 13.56514 -0.9374237     18.09857 
1 1 1 6   9  11 o 205.6913 7.491726  127.4660       9.212902  129.9235       12.95060  124.9481       13.10886  207.7225 10.42462 203.6601 10.76249 4.062378       14.98345 
1 1 1 6   9  12 o 250.0868 9.087713  188.8419       13.56062  183.6971       18.45826  194.8749       19.98820  246.4681 12.52229 253.7054 13.17340 -7.237305      18.17543 
1 1 1 6   9  13 o 103.8716 7.487772  31.94264       4.542727  29.87408       5.753716  35.36617       7.402040  99.57088 9.662060 108.1723 11.44166 -8.601440      14.97554 
1 1 1 6   9  14 o 176.5679 12.05528  90.89923       11.21665  106.4168       22.57204  85.81087       12.92550  185.0438 20.39623 168.0921 12.85742 16.95178       24.11057 
1 1 1 6   9  15 o 60.17458 10.84608  11.14368       3.997020  7.517973       5.341586  15.75686       6.025241  49.84654 15.89355 70.50262 14.76297 -20.65608      21.69216 
1 1 1 6   9  16 f 220.3584 11.94210  147.8202       15.73825  147.8202       15.73825  0.000000       0.000000  220.3584 11.94210 ?        ?        ?              ?        
1 1 1 6   9  17 o 122.3732 8.802761  44.98214       6.382647  54.15908       9.751179  38.10320       8.442458  133.1460 12.24567 111.6003 12.64903 21.54572       17.60552 
1 1 1 6   9  18 o 199.9104 8.457678  122.7999       10.06237  129.7080       13.83903  115.0513       14.65683  206.1721 11.22353 193.6487 12.65550 12.52347       16.91536 
1 1 1 6   9  19 o 152.4351 8.856284  71.56609       8.006715  70.59358       12.07341  72.32957       10.69745  151.2224 13.34958 153.6478 11.64147 -2.425400      17.71257 
1 1 1 6   9  20 o 68.41185 10.80850  15.27740       4.343264  18.80832       6.143734  11.74977       6.140874  76.76680 13.89321 60.05690 16.56121 16.70990       21.61700 
1 1 1 6   9  21 o 183.9800 12.05431  104.5281       13.26353  0.000000       0.000000  104.5281       13.26353  ?        ?        183.9800 12.05431 ?              ?        
1 1 1 6   9  22 f 180.3407 8.170585  100.6647       8.765994  113.2937       12.48870  88.40009       12.30727  191.8376 10.88522 168.8438 12.18794 22.99382       16.34117 
1 1 1 6   9  23 o 124.9317 8.171862  48.30761       6.097808  47.17342       8.375897  49.58665       8.894670  123.4535 11.34441 126.4100 11.76528 -2.956558      16.34372 
1 1 1 6   9  24 o 171.9305 8.216951  93.76408       8.263777  108.3158       11.26181  76.78827       12.16372  187.5178 10.04198 156.3433 13.00891 31.17451       16.43390 
1 1 1 6   9  25 o 63.19810 12.19945  14.19588       4.844060  9.597353       7.968651  16.89115       6.100666  54.93971 19.42514 71.45650 14.76382 -16.51679      24.39890 
1 1 1 6   9  26 o 203.6617 11.82537  140.0898       13.31525  130.5974       23.10651  144.8091       16.29236  194.1330 19.90163 213.1903 12.77822 -19.05733      23.65075 
1 1 1 6   9  27 o 49.58512 16.10612  8.316019       5.466754  8.316019       5.466754  0.000000       0.000000  49.58512 16.10612 ?        ?        ?              ?        
1 1 1 6   9  28 o 56.31310 9.758973  12.25956       3.452147  5.415827       6.197374  15.33841       4.156761  43.14848 16.75933 69.47771 10.00376 -26.32924      19.51795 
1 1 1 6   9  29 o 54.44632 11.81759  9.388547       3.523787  15.52322       8.088350  7.951406       3.914839  61.48176 19.55276 47.41088 13.27823 14.07088       23.63518 
1 1 1 6   9  30 o 38.15160 10.34411  4.443073       3.302934  2.835045       4.315537  6.717053       5.131937  33.56254 13.66791 42.74065 15.53032 -9.178104      20.68822 
1 1 1 6   10 0  o 283.7523 9.958405  243.5615       16.84947  226.9258       24.15377  259.3310       23.51651  274.1717 14.73045 293.3329 13.40497 -19.16119      19.91681 
1 1 1 6   10 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 6   10 2  o 197.3203 8.308578  117.4897       9.772138  111.9749       14.19887  122.4526       13.46972  192.8486 12.31093 201.7921 11.16113 -8.943420      16.61716 
1 1 1 6   10 3  o 281.8567 9.867643  239.5604       16.62761  246.1072       23.90914  233.4282       23.13971  285.5754 13.99899 278.1379 13.91078 7.437500       19.73529 
1 1 1 6   10 4  o 221.1321 8.773287  147.6484       11.57416  141.1868       16.72363  153.5885       16.03477  216.4085 12.92141 225.8557 11.87095 -9.447144      17.54657 
1 1 1 6   10 5  o 445.2294 14.08124  605.6260       37.44336  575.2567       53.29245  635.2336       52.61977  433.9095 20.53621 456.5494 19.27147 -22.63986      28.16248 
1 1 1 6   10 6  o 235.4065 8.882943  167.7194       12.42767  161.5348       18.44201  172.8643       16.82046  231.2892 13.33235 239.5238 11.74202 -8.234604      17.76589 
1 1 1 6   10 7  o 219.5827 8.707178  145.3366       11.33941  121.3868       15.66325  171.7126       16.43746  200.4686 13.06439 238.6969 11.51441 -38.22824      17.41436 
1 1 1 6   10 8  o 206.5099 8.655953  128.3571       10.67322  138.4197       15.56651  119.4295       14.66246  214.1386 12.15486 198.8812 12.32727 15.25743       17.31191 
1 1 1 6   10 9  o 177.3823 8.366998  94.88776       8.854379  96.69427       13.03734  93.34111       12.06327  178.8953 12.18551 175.8693 11.46909 3.026047       16.73400 
1 1 1 6   10 10 o 244.3634 9.412932  181.2830       13.73235  174.5085       19.76505  187.6048       19.09331  239.8253 13.78023 248.9016 12.82647 -9.076263      18.82586 
1 1 1 6   10 11 o 116.3025 7.561102  41.66354       5.044502  44.07236       6.406483  37.73321       8.183348  120.9936 8.853415 111.6113 12.25961 9.382385       15.12220 
1 1 1 6   10 12 o 171.5175 11.61471  89.12428       11.91415  0.000000       0.000000  89.12428       11.91415  ?        ?        171.5175 11.61471 ?              ?        
1 1 1 6   10 13 o 188.7036 7.653567  107.4241       8.606120  103.0589       11.59768  112.7733       12.83847  184.5237 10.50927 192.8835 11.12940 -8.359741      15.30713 
1 1 1 6   10 14 o 70.85497 17.13615  16.15766       7.182096  16.15766       7.182096  0.000000       0.000000  70.85497 17.13615 ?        ?        ?              ?        
1 1 1 6   10 15 o 136.7623 8.666510  57.01777       7.059553  58.18029       10.51162  56.06263       9.528116  137.9147 12.74420 135.6099 11.74815 2.304871       17.33302 
1 1 1 6   10 16 o 139.4883 7.464360  58.53409       6.097884  56.05237       7.795167  62.44753       9.788781  135.9317 9.588674 143.0450 11.44220 -7.113327      14.92872 
1 1 1 6   10 17 o 109.2327 7.532083  36.65401       4.881309  40.56242       6.770038  32.42219       7.044570  115.5052 9.800387 102.9601 11.44035 12.54509       15.06417 
1 1 1 6   10 18 o 64.67933 9.447169  13.59743       3.579155  17.06835       4.896614  9.615555       5.244670  74.69092 10.96180 54.66774 15.38945 20.02318       18.89434 
1 1 1 6   10 19 o 75.51183 10.57533  18.41274       4.606614  19.12592       6.521528  17.70252       6.507965  77.09518 14.68029 73.92847 15.22626 3.166710       21.15065 
1 1 1 6   10 20 o 80.48305 9.634290  20.44068       4.540945  19.34750       6.298991  21.62353       6.552223  77.60094 14.09145 83.36516 13.14189 -5.764221      19.26858 
1 1 1 6   10 21 o 152.0828 8.476575  71.71006       7.559646  54.59539       10.38278  91.01904       11.02831  132.2231 13.12985 171.9425 10.72456 -39.71936      16.95315 
1 1 1 6   10 22 o 150.2542 16.19950  81.01603       10.31358  71.82052       24.08735  83.08033       11.41266  136.9069 30.22653 163.6014 11.66416 -26.69447      32.39901 
1 1 1 6   10 23 f 169.1121 11.95307  89.26543       12.08928  0.000000       0.000000  89.26543       12.08928  ?        ?        169.1121 11.95307 ?              ?        
1 1 1 6   10 24 o 55.01312 14.71918  7.604907       5.272124  12.71104       13.00154  6.600079       5.767588  63.31486 24.36274 46.71139 16.52495 16.60347       29.43836 
1 1 1 6   10 25 o 83.81003 16.41299  23.90410       7.932415  23.90410       7.932415  0.000000       0.000000  83.81003 16.41299 ?        ?        ?              ?        
1 1 1 6   10 26 o 114.7376 11.70685  45.92076       7.160326  42.13824       12.44144  47.79415       8.755746  107.3963 20.10929 122.0789 11.99241 -14.68256      23.41370 
1 1 1 6   10 27 o 101.2478 7.998981  33.33424       4.799391  37.64262       6.730897  28.87819       6.845276  108.5530 10.36776 93.94269 12.18377 14.61027       15.99796 
1 1 1 6   10 28 o 65.95071 10.41556  16.22317       4.222531  22.25026       5.821901  9.533886       6.133388  81.62762 11.92563 50.27380 17.07967 31.35382       20.83112 
1 1 1 6   10 29 f 44.69611 11.03451  7.200253       3.877758  3.439521       5.477770  10.97808       5.490206  36.58625 15.19893 52.80598 16.00105 -16.21973      22.06901 
1 1 1 6   11 0  o 89.05200 7.986972  23.78010       4.178761  24.56476       6.601435  23.25546       5.397903  90.20953 12.23600 87.89446 10.26874 2.315071       15.97394 
1 1 1 6   11 1  o 252.9785 9.268187  193.0670       13.99816  209.7911       20.26391  177.8019       19.35981  263.4871 12.85931 242.4699 13.35048 21.01723       18.53637 
1 1 1 6   11 2  o 435.0276 19.28732  579.5728       50.18052  0.000000       0.000000  579.5728       50.18052  ?        ?        435.0276 19.28732 ?              ?        
1 1 1 6   11 3  o 150.3461 7.534449  68.03227       6.770118  64.70122       9.418220  71.59380       9.738602  146.5323 10.74704 154.1599 10.56280 -7.627518      15.06890 
1 1 1 6   11 4  o 162.0844 11.86081  79.32419       11.49746  79.32419       11.49746  0.000000       0.000000  162.0844 11.86081 ?        ?        ?              ?        
1 1 1 6   11 5  o 331.0734 11.14178  333.5728       22.05600  337.6835       31.59720  329.6666       30.80179  333.0219 15.86461 329.1248 15.64837 3.897095       22.28357 
1 1 1 6   11 6  o 167.1801 8.339780  84.80428       8.295752  80.41021       12.16572  88.62314       11.34152  163.0108 12.47887 171.3494 11.06732 -8.338638      16.67956 
1 1 1 6   11 7  o 116.5981 9.265475  43.24449       6.054414  26.75054       8.702208  58.71832       8.428804  93.65329 15.53675 139.5428 10.09978 -45.88956      18.53095 
1 1 1 6   11 8  o 168.5117 8.161833  86.18913       8.184378  76.32161       11.56835  96.07753       11.58058  158.7113 12.18757 178.3121 10.85933 -19.60083      16.32367 
1 1 1 6   11 9  o 181.8496 11.48601  100.1609       12.49188  0.000000       0.000000  100.1609       12.49188  ?        ?        181.8496 11.48601 ?              ?        
1 1 1 6   11 10 o 119.1522 11.57104  43.06557       8.245572  0.000000       0.000000  43.06557       8.245572  ?        ?        119.1522 11.57104 ?              ?        
1 1 1 6   11 11 o 229.1834 13.29433  160.3738       18.22199  160.3738       18.22199  0.000000       0.000000  229.1834 13.29433 ?        ?        ?              ?        
1 1 1 6   11 12 o 70.69463 10.28686  15.15325       4.349260  15.15325       4.349260  0.000000       0.000000  70.69463 10.28686 ?        ?        ?              ?        
1 1 1 6   11 13 o 134.5395 7.514914  54.50153       5.993498  51.37696       7.882024  58.78481       9.228518  130.1102 10.12932 138.9687 11.10372 -8.858536      15.02983 
1 1 1 6   11 14 o 83.79464 7.889084  19.79127       3.681317  17.29797       4.359315  25.98941       6.873250  75.49838 9.654600 92.09090 12.47956 -16.59251      15.77817 
1 1 1 6   11 15 o 114.4941 6.889522  39.93815       4.666835  40.49849       6.190982  39.20071       7.102273  115.5706 8.957070 113.4176 10.47057 2.152939       13.77904 
1 1 1 6   11 16 o 132.2258 9.782449  55.06737       7.349296  51.11177       12.22554  57.30567       9.196486  127.6558 16.01332 136.7958 11.24094 -9.140068      19.56490 
1 1 1 6   11 17 o 189.1084 7.346915  109.4094       8.303746  113.2262       11.69728  105.5321       11.78980  192.5267 10.15893 185.6901 10.61626 6.836563       14.69383 
1 1 1 6   11 18 f 105.9737 9.066188  38.28307       5.042206  46.90410       6.473848  24.98888       8.039224  124.1698 8.717666 87.77766 15.89922 36.39215       18.13238 
1 1 1 6   11 19 o 190.7786 9.084275  113.9150       10.29403  106.1510       15.10922  120.6410       14.06295  184.1508 13.71899 197.4064 11.91157 -13.25566      18.16855 
1 1 1 6   11 20 o 164.7275 8.042665  83.94286       7.862173  83.75957       10.49111  84.17771       11.87455  164.8688 10.63988 164.5862 12.06361 0.2826233      16.08533 
1 1 1 6   11 21 f 83.04601 16.28265  22.22376       6.491555  27.49761       17.57333  21.39040       6.985641  85.18578 28.91069 80.90623 14.98902 4.279549       32.56530 
1 1 1 6   11 22 o 59.88726 15.00730  11.97014       5.129164  -7.541810      21.68755  13.12617       5.278922  56.69523 26.37810 63.07928 14.32034 -6.384056      30.01460 
1 1 1 6   11 23 o 102.9873 26.56867  41.27302       16.47263  41.27302       16.47263  0.000000       0.000000  102.9873 26.56867 ?        ?        ?              ?        
1 1 1 6   11 24 o 46.27373 19.39648  3.832024       9.037083  3.832024       9.037083  0.000000       0.000000  46.27373 19.39648 ?        ?        ?              ?        
1 1 1 6   11 25 o 100.6640 11.63902  33.47286       6.436840  39.62677       11.44980  30.62922       7.783217  104.6804 18.98811 96.64761 13.46548 8.032761       23.27805 
1 1 1 6   11 26 o 81.91261 10.59826  22.04013       4.768089  28.68451       8.419694  18.90333       5.785127  89.51539 16.32890 74.30984 13.51515 15.20555       21.19652 
1 1 1 6   11 27 o 109.2363 9.067915  40.85598       5.872912  35.72071       8.354614  45.87236       8.257344  101.3785 13.77953 117.0942 11.79122 -15.71573      18.13583 
1 1 1 6   11 28 o 63.99311 11.28105  16.12933       4.342865  13.66553       6.208403  18.49008       6.077176  58.00027 16.87860 69.98596 14.97203 -11.98569      22.56211 
1 1 1 6   12 0  o 194.9599 8.463447  116.5351       9.742617  102.4734       14.36476  128.5135       13.25797  183.6936 13.07550 206.2262 10.74947 -22.53268      16.92689 
1 1 1 6   12 1  o 108.6544 7.711888  34.79453       4.936632  41.03647       7.853403  30.71691       6.347483  116.4685 11.27465 100.8403 10.52497 15.62814       15.42378 
1 1 1 6   12 2  o 205.8377 8.439925  127.9514       10.36446  134.3694       15.32100  122.5359       14.07346  210.5277 12.16835 201.1477 11.69875 9.380005       16.87985 
1 1 1 6   12 3  o 148.5554 10.42397  66.68100       9.261212  0.000000       0.000000  66.68100       9.261212  ?        ?        148.5554 10.42397 ?              ?        
1 1 1 6   12 4  o 224.6156 8.946957  153.7773       11.96818  146.5036       17.48204  160.1933       16.41904  219.4084 13.32271 229.8229 11.94560 -10.41455      17.89391 
1 1 1 6   12 5  o 209.5081 12.62485  133.4407       15.81879  133.4407       15.81879  0.000000       0.000000  209.5081 12.62485 ?        ?        ?              ?        
1 1 1 6   12 6  o 35.12411 10.44615  0.6224181      3.676415  0.9457315      5.725339  0.3955685      4.795770  37.00386 15.46931 33.24435 14.04237 3.759502       20.89229 
1 1 1 6   12 7  o 210.9027 11.36839  135.0324       14.33928  0.000000       0.000000  135.0324       14.33928  ?        ?        210.9027 11.36839 ?              ?        
1 1 1 6   12 8  o 125.5198 12.45505  48.03461       9.349836  48.03461       9.349836  0.000000       0.000000  125.5198 12.45505 ?        ?        ?              ?        
1 1 1 6   12 9  o 39.27275 16.26473  1.536809       6.245258  1.536809       6.245258  0.000000       0.000000  39.27275 16.26473 ?        ?        ?              ?        
1 1 1 6   12 10 o 162.1295 8.399631  80.33869       8.114684  78.70475       11.92534  81.74760       11.07372  160.4373 12.42851 163.8217 11.30253 -3.384384      16.79926 
1 1 1 6   12 11 f 110.3826 8.771216  37.22207       5.758379  38.17434       8.652614  36.46501       7.714961  111.5249 12.97267 109.2403 11.80876 2.284515       17.54243 
1 1 1 6   12 12 o 44.37284 10.45169  5.285018       3.200191  3.621986       4.014504  8.183987       5.300334  37.61255 13.72533 51.13313 15.76599 -13.52058      20.90338 
1 1 1 6   12 13 o 110.1178 7.768903  37.50002       5.046503  33.38355       7.503386  40.90005       6.819236  104.2982 12.02913 115.9374 9.834809 -11.63918      15.53781 
1 1 1 6   12 14 o 188.4369 8.912700  110.4640       9.945623  98.80378       14.56137  120.6601       13.61658  178.5462 13.63657 198.3275 11.47992 -19.78122      17.82540 
1 1 1 6   12 15 o 213.6507 8.926373  140.8367       11.32475  143.3960       17.11962  138.8454       15.10089  214.9803 13.31524 212.3211 11.89222 2.659210       17.85275 
1 1 1 6   12 16 o 95.59872 9.536870  28.57906       5.387030  27.67263       8.194511  29.26893       7.148905  93.93371 14.58664 97.26373 12.28973 -3.330017      19.07374 
1 1 1 6   12 17 o 213.6893 9.650709  144.7695       12.13713  121.0019       17.61448  166.2544       16.74731  195.7433 15.04654 231.6353 12.08910 -35.89197      19.30142 
1 1 1 6   12 18 o 47.05263 11.69277  5.895568       3.965376  9.144995       6.698747  4.142691       4.920011  53.72437 17.84734 40.38089 15.11145 13.34348       23.38553 
1 1 1 6   12 19 o 153.1894 11.86430  72.99445       10.86969  0.000000       0.000000  72.99445       10.86969  ?        ?        153.1894 11.86430 ?              ?        
1 1 1 6   12 20 o 223.9362 14.09756  159.2202       18.88055  159.2202       18.88055  0.000000       0.000000  223.9362 14.09756 ?        ?        ?              ?        
1 1 1 6   12 21 o 130.8905 11.69815  53.67337       9.157390  53.67337       9.157390  0.000000       0.000000  130.8905 11.69815 ?        ?        ?              ?        
1 1 1 6   12 22 o 80.51404 10.85304  21.18811       5.099214  25.29038       7.725452  18.02110       6.787924  88.23554 14.63976 72.79253 16.02597 15.44302       21.70609 
1 1 1 6   12 23 o 147.2702 8.971498  70.23421       7.844683  65.10755       11.48609  74.71617       10.73961  141.4381 13.57874 153.1024 11.72898 -11.66426      17.94300 
1 1 1 6   12 24 o 166.6402 12.21918  90.30093       12.17778  0.000000       0.000000  90.30093       12.17778  ?        ?        166.6402 12.21918 ?              ?        
1 1 1 6   12 25 f 45.47109 19.42801  4.944282       9.361754  4.944282       9.361754  0.000000       0.000000  45.47109 19.42801 ?        ?        ?              ?        
1 1 1 6   12 26 o 47.90953 12.83543  8.711177       4.901772  7.668013       9.069324  9.141651       5.826025  46.99324 19.54243 48.82582 16.64593 -1.832581      25.67087 
1 1 1 6   12 27 o 43.20849 12.20416  6.906650       5.009973  1.761825       8.874683  9.313168       6.069629  38.63408 17.56606 47.78290 16.94696 -9.148819      24.40831 
1 1 1 6   13 0  o 147.6100 6.210426  65.03490       5.277687  63.02181       6.576296  68.67748       8.846133  144.6247 7.603133 150.5952 9.821912 -5.970490      12.42085 
1 1 1 6   13 1  o 93.78627 6.551038  27.07475       3.510980  28.35463       4.423863  24.89667       5.771030  97.00415 7.625443 90.56838 10.65444 6.435768       13.10208 
1 1 1 6   13 2  o 27.91615 8.733830  -1.050430      2.820755  -6.063459      5.494439  0.7436776      3.286983  27.23934 12.86358 28.59295 11.81726 -1.353607      17.46766 
1 1 1 6   13 3  o 147.9154 7.410159  63.50406       6.381021  79.65514       10.62182  54.38367       7.981868  161.8811 10.97126 133.9498 9.963600 27.93135       14.82032 
1 1 1 6   13 4  o 37.26462 13.54385  3.548690       3.903399  0.000000       0.000000  3.548690       3.903399  ?        ?        37.26462 13.54385 ?              ?        
1 1 1 6   13 5  o 117.8189 10.10446  42.12794       7.119913  0.000000       0.000000  42.12794       7.119913  ?        ?        117.8189 10.10446 ?              ?        
1 1 1 6   13 6  o 160.1847 12.16710  78.45342       11.65613  78.45342       11.65613  0.000000       0.000000  160.1847 12.16710 ?        ?        ?              ?        
1 1 1 6   13 7  o 265.0160 9.814866  216.1794       15.53527  221.2597       22.66203  211.6753       21.33808  267.7959 14.14974 262.2362 13.60556 5.559692       19.62973 
1 1 1 6   13 8  o 160.0675 8.261062  78.85583       7.798901  75.00375       11.88923  81.76520       10.33251  156.2848 12.72010 163.8503 10.54417 -7.565521      16.52212 
1 1 1 6   13 9  o 63.07574 11.02147  11.80210       3.964015  16.84813       6.978798  9.398644       4.816410  72.01855 16.55004 54.13294 14.55979 17.88561       22.04294 
1 1 1 6   13 10 f 138.5170 8.150482  57.52092       6.677460  68.41229       10.40554  49.89564       8.706653  149.3894 11.64659 127.6446 11.40519 21.74478       16.30096 
1 1 1 6   13 11 o 144.8716 8.027025  63.25212       6.847140  70.51525       10.87667  58.48418       8.812506  151.4289 12.00994 138.3143 10.65335 13.11459       16.05405 
1 1 1 6   13 12 f 126.4893 7.372707  48.85798       5.573103  46.77487       7.709179  51.13842       8.066042  123.6704 10.42308 129.3083 10.43008 -5.637970      14.74541 
1 1 1 6   13 13 o 189.7570 8.595967  111.1680       9.738145  110.2191       13.35978  112.2438       14.22450  189.0612 11.81546 190.4528 12.48830 -1.391632      17.19193 
1 1 1 6   13 14 o 80.41043 9.366151  22.15574       4.068166  27.98713       5.320597  13.94830       6.312160  95.76425 9.289892 65.05660 16.26644 30.70765       18.73230 
1 1 1 6   13 15 o 164.3097 8.107066  83.56146       7.944582  85.54504       10.92459  81.33496       11.57419  166.6100 10.96372 162.0094 11.94549 4.600510       16.21413 
1 1 1 6   13 16 o 36.27559 10.05376  2.224537       3.221904  0.3902463      4.263254  4.667380       4.919885  31.00689 13.17577 41.54429 15.18920 -10.53740      20.10753 
1 1 1 6   13 17 o 148.2768 10.62562  72.32417       8.508716  63.88079       15.21694  76.16495       10.26310  139.6374 18.22130 156.9162 10.93615 -17.27878      21.25124 
1 1 1 6   13 18 o 159.7980 10.89476  79.17934       10.41203  79.17934       10.41203  0.000000       0.000000  159.7980 10.89476 ?        ?        ?              ?        
1 1 1 6   13 19 o 148.1094 8.504916  68.81520       7.530610  71.25041       10.81747  66.52525       10.48987  150.6630 12.00529 145.5557 12.05020 5.107330       17.00983 
1 1 1 6   13 20 o 103.4853 9.533713  33.28352       5.728740  38.65486       9.542934  30.25724       7.163023  109.2164 14.60992 97.75412 12.25223 11.46228       19.06743 
1 1 1 6   13 21 o 81.03419 12.25787  22.67207       5.704837  24.83378       8.829512  21.12296       7.474458  83.86419 18.13225 78.20419 16.49978 5.660004       24.51573 
1 1 1 6   13 22 o 31.11855 10.03565  -3.183317      4.333588  -9.324772      7.029621  0.5814694      5.503848  28.20099 13.64137 34.03611 14.72312 -5.835121      20.07130 
1 1 1 6   13 23 o 57.90836 12.35346  12.29230       4.614459  14.44649       7.021867  10.65488       6.121961  61.90331 17.93193 53.91339 16.99642 7.989918       24.70693 
1 1 1 6   13 24 o 49.27628 11.25424  4.840230       4.617071  19.06504       7.561925  -3.614584      5.829902  69.71576 18.00920 28.83679 13.50187 40.87897       22.50848 
1 1 1 6   13 25 o 43.07341 16.28852  6.741711       5.748373  0.000000       0.000000  6.741711       5.748373  ?        ?        43.07341 16.28852 ?              ?        
1 1 1 6   14 0  o 62.51837 7.545385  11.70249       2.721437  9.754390       3.500074  14.68086       4.327729  55.62442 10.91101 69.41232 10.42503 -13.78789      15.09077 
1 1 1 6   14 1  o 45.48667 8.641900  6.134369       2.605405  2.564728       3.532573  10.39223       3.858111  33.68235 12.76129 57.29099 11.65673 -23.60864      17.28380 
1 1 1 6   14 2  o 32.96690 12.60103  2.363297       3.463640  0.000000       0.000000  2.363297       3.463640  ?        ?        32.96690 12.60103 ?              ?        
1 1 1 6   14 3  o 37.30904 15.41155  1.547085       5.586395  1.547085       5.586395  0.000000       0.000000  37.30904 15.41155 ?        ?        ?              ?        
1 1 1 6   14 4  o 114.6986 12.76625  40.51757       8.757248  40.51757       8.757248  0.000000       0.000000  114.6986 12.76625 ?        ?        ?              ?        
1 1 1 6   14 5  o 115.8987 7.608958  40.96750       5.252134  41.87617       7.826879  40.22317       7.083857  116.9651 11.18887 114.8324 10.31476 2.132668       15.21792 
1 1 1 6   14 6  o 70.98341 10.29609  15.45998       4.144700  20.26402       6.770579  12.58070       5.241603  79.51348 14.78175 62.45335 14.33658 17.06013       20.59218 
1 1 1 6   14 7  o 77.66868 15.84156  19.55396       7.109168  19.55396       7.109168  0.000000       0.000000  77.66868 15.84156 ?        ?        ?              ?        
1 1 1 6   14 8  o 68.89624 10.03864  13.51561       3.953285  21.65650       6.905964  9.547601       4.821414  83.43735 13.83941 54.35513 14.54536 29.08222       20.07727 
1 1 1 6   14 9  o 38.71426 10.72005  2.724569       3.388861  4.650632       6.087672  1.859689       4.079379  43.95336 16.72832 33.47516 13.41049 10.47820       21.44010 
1 1 1 6   14 10 o 183.0434 8.576847  103.3481       9.317741  105.5485       14.12808  101.6542       12.39576  184.4174 12.80958 181.6694 11.40894 2.748032       17.15369 
1 1 1 6   14 11 o 177.9427 8.581273  97.87492       9.062025  99.57404       13.73257  96.56432       12.06083  178.9465 12.83164 176.9389 11.39745 2.007660       17.16255 
1 1 1 6   14 12 o 128.5830 8.248757  49.82071       6.258684  60.49454       9.854606  42.60480       8.102612  139.7788 11.78831 117.3872 11.54139 22.39162       16.49751 
1 1 1 6   14 13 o 37.88786 9.182144  3.697964       2.700184  0.9151318      3.788106  6.572352       3.849916  30.44223 12.64230 45.33349 13.31988 -14.89126      18.36429 
1 1 1 6   14 14 o 172.2809 12.21003  96.52547       10.50996  95.21884       21.68248  96.92675       12.01594  167.7190 21.61625 176.8428 11.36120 -9.123749      24.42006 
1 1 1 6   14 15 o 35.93954 14.00930  2.778759       4.342296  2.778759       4.342296  0.000000       0.000000  35.93954 14.00930 ?        ?        ?              ?        
1 1 1 6   14 16 f 118.0599 14.18091  44.38831       10.01274  44.38831       10.01274  0.000000       0.000000  118.0599 14.18091 ?        ?        ?              ?        
1 1 1 6   14 17 o 139.4261 7.817455  60.22172       6.484449  56.57127       8.650517  64.90379       9.796891  134.8073 10.72957 144.0449 11.37219 -9.237579      15.63491 
1 1 1 6   14 18 o 55.91164 12.50309  10.76509       4.904222  6.471693       7.560158  13.88436       6.444020  48.32633 18.58222 63.49695 16.73350 -15.17062      25.00618 
1 1 1 6   14 19 o 110.7729 10.09767  40.87146       6.528414  33.26314       9.573994  47.48362       8.925251  99.68995 16.05815 121.8558 12.24695 -22.16582      20.19535 
1 1 1 6   14 20 o 51.00265 10.40732  9.151400       3.144812  9.687035       3.612964  7.476963       6.387976  54.11675 11.51674 47.88855 17.33822 6.228203       20.81464 
1 1 1 6   14 21 o 41.95151 11.51346  4.821558       4.357977  0.7860429      6.820904  7.605237       5.665027  36.89242 16.16730 47.01060 16.39688 -10.11819      23.02692 
1 1 1 6   14 22 o 46.97347 11.65404  7.752320       4.202655  10.75254       5.946706  4.758654       5.940204  53.31553 16.74286 40.63142 16.21553 12.68411       23.30809 
1 1 1 6   14 23 o 43.30032 11.19578  5.661562       4.193318  0.4121661      5.781479  11.48831       6.091124  32.88005 14.62512 53.72058 16.95547 -20.84054      22.39156 
1 1 1 6   14 24 o 69.00975 14.18391  17.83239       5.658337  0.000000       0.000000  17.83239       5.658337  ?        ?        69.00975 14.18391 ?              ?        
1 1 1 6   15 0  o 186.7383 8.240695  105.8526       9.203300  105.8526       9.203300  0.000000       0.000000  186.7383 8.240695 ?        ?        ?              ?        
1 1 1 6   15 1  f 228.6625 8.906939  159.1248       12.18063  159.1248       12.18063  0.000000       0.000000  228.6625 8.906939 ?        ?        ?              ?        
1 1 1 6   15 2  o 87.70888 6.830661  23.39115       3.542781  22.85975       4.651236  24.12550       5.467709  86.65070 8.975320 88.76706 10.29929 -2.116356      13.66132 
1 1 1 6   15 3  o 164.2476 6.571278  80.40734       6.250855  75.25317       7.807879  89.60751       10.43162  157.4059 8.294031 171.0892 10.19489 -13.68330      13.14256 
1 1 1 6   15 4  o 39.04342 9.286537  4.442143       2.567497  3.749205       3.505203  5.244312       3.771369  36.66391 12.89164 41.42294 13.37029 -4.759029      18.57307 
1 1 1 6   15 5  o 49.13464 9.209232  7.813729       2.752096  8.380764       3.722625  7.130277       4.086939  51.04536 12.33205 47.22393 13.68066 3.821430       18.41846 
1 1 1 6   15 6  o 101.0241 8.584227  31.46009       5.060863  32.33104       8.133680  30.90991       6.464668  101.7892 13.36100 100.2589 10.78144 1.530281       17.16845 
1 1 1 6   15 7  o 59.85386 13.34567  11.59317       4.655488  0.000000       0.000000  11.59317       4.655488  ?        ?        59.85386 13.34567 ?              ?        
1 1 1 6   15 8  o 186.8728 8.619640  108.1695       9.574676  110.9600       14.42597  105.9724       12.80055  188.6751 12.78452 185.0705 11.56499 3.604584       17.23928 
1 1 1 6   15 9  o 141.0749 7.838696  58.21844       6.400080  75.13449       10.86232  49.22314       7.921019  155.6964 11.66534 126.4534 10.47380 29.24296       15.67739 
1 1 1 6   15 10 o 127.3578 8.380046  49.17889       6.269267  56.91855       10.08033  44.29684       8.005989  135.0705 12.47866 119.6451 11.18855 15.42535       16.76009 
1 1 1 6   15 11 o 112.4994 10.88412  39.14351       7.323013  0.000000       0.000000  39.14351       7.323013  ?        ?        112.4994 10.88412 ?              ?        
1 1 1 6   15 12 o 97.83257 10.96097  29.66757       6.413259  0.000000       0.000000  29.66757       6.413259  ?        ?        97.83257 10.96097 ?              ?        
1 1 1 6   15 13 o 67.40180 18.06548  15.54709       7.430390  15.54709       7.430390  0.000000       0.000000  67.40180 18.06548 ?        ?        ?              ?        
1 1 1 6   15 14 o 98.69827 10.75989  33.39942       5.829390  24.14433       8.904461  40.34095       7.711608  83.78875 18.28336 113.6078 11.34986 -29.81905      21.51977 
1 1 1 6   15 15 o 30.94926 10.01635  -3.090480      4.099385  -2.114093      6.364106  -3.782898      5.359329  33.41020 15.06359 28.48832 13.20596 4.921875       20.03271 
1 1 1 6   15 16 o 78.84958 9.285456  20.19075       4.226721  20.07278       5.572317  20.35058       6.486201  79.59754 11.70550 78.10161 14.41735 1.495934       18.57091 
1 1 1 6   15 17 o 61.55850 10.93449  13.04409       3.964154  12.78695       5.116199  13.43038       6.270640  61.33185 14.22418 61.78515 16.61098 -0.4532967     21.86898 
1 1 1 6   15 18 o 62.56146 10.31448  12.84424       3.658473  10.92545       4.516494  16.50559       6.238919  56.53456 13.53717 68.58837 15.56594 -12.05381      20.62895 
1 1 1 6   15 19 o 43.75891 10.75906  6.552088       3.511847  7.862303       4.335125  4.050791       5.989810  47.43638 14.18378 40.08144 16.18177 7.354946       21.51812 
1 1 1 6   15 20 o 81.68501 8.491343  22.24497       4.140852  20.56013       5.707300  24.11768       6.017071  78.29813 12.18802 85.07188 11.82641 -6.773758      16.98269 
1 1 1 6   15 21 f 97.85805 9.559014  34.41258       5.284127  39.06404       7.115851  28.69443       7.889684  108.1165 11.00496 87.59956 15.63297 20.51697       19.11803 
1 1 1 6   15 22 o 38.39669 15.20898  4.858834       5.189579  0.000000       0.000000  4.858834       5.189579  ?        ?        38.39669 15.20898 ?              ?        
1 1 1 6   16 0  o 136.9961 6.595608  58.72985       5.158564  62.31209       6.526007  52.76376       8.422003  143.2192 7.619033 130.7729 10.76840 12.44632       13.19122 
1 1 1 6   16 1  o 69.92058 7.913447  15.27706       3.118038  10.17162       4.206793  21.50104       4.644817  56.02867 12.83057 83.81249 9.266453 -27.78382      15.82689 
1 1 1 6   16 2  o 97.18478 7.205582  30.28298       3.995342  35.32413       5.248632  23.33711       6.160910  107.7035 8.148358 86.66608 11.88638 21.03741       14.41116 
1 1 1 6   16 3  o 194.0760 7.128574  114.9502       7.982847  112.5257       10.00711  119.1928       13.23787  191.9592 8.716721 196.1929 11.28207 -4.233627      14.25715 
1 1 1 6   16 4  o 188.3851 7.167744  110.7254       7.721681  114.8761       9.720294  103.6261       12.71244  194.0829 8.374249 182.6873 11.63521 11.39554       14.33549 
1 1 1 6   16 5  o 172.4690 7.117278  93.78564       6.975018  99.79771       8.788759  83.55553       11.46450  180.9747 8.120136 163.9633 11.69128 17.01141       14.23456 
1 1 1 6   16 6  o 147.3515 6.713171  66.37008       5.690715  65.62341       7.121131  67.68952       9.466266  146.7229 8.115305 147.9801 10.69619 -1.257172      13.42634 
1 1 1 6   16 7  o 79.27919 8.060452  20.41938       3.544775  22.61479       4.563532  17.07979       5.628457  85.94160 8.878740 72.61678 13.45554 13.32482       16.12090 
1 1 1 6   16 8  o 62.23586 9.495028  12.63424       3.435204  14.47423       4.943193  10.91570       4.777279  66.88715 12.82382 57.58456 14.00614 9.302586       18.99006 
1 1 1 6   16 9  o 52.69448 10.10745  9.161917       3.265789  9.244984       4.655011  9.081405       4.582881  52.91607 14.34799 52.47289 14.23998 0.4431763      20.21489 
1 1 1 6   16 10 o 82.21158 8.972601  20.77896       4.411615  20.77896       4.411615  0.000000       0.000000  82.21158 8.972601 ?        ?        ?              ?        
1 1 1 6   16 11 o 77.19689 11.52190  20.65352       5.137119  16.45070       8.102316  23.47878       6.643047  68.42815 19.08048 85.96564 12.92100 -17.53749      23.04380 
1 1 1 6   16 12 o 86.97723 10.69149  24.15581       5.353578  31.69141       8.448557  19.09987       6.920296  98.93278 14.27894 75.02168 15.91676 23.91109       21.38297 
1 1 1 6   16 13 o 80.12694 11.14902  21.99416       5.068609  20.07864       8.163208  23.19598       6.466029  75.19730 18.32022 85.05658 12.71111 -9.859283      22.29805 
1 1 1 6   16 14 f 87.10019 10.73387  25.29849       5.376154  27.03183       8.472400  24.13009       6.955979  88.20795 16.67112 85.99242 13.52545 2.215530       21.46774 
1 1 1 6   16 15 o 80.04237 11.23884  24.48602       5.003857  14.90297       8.231427  30.10302       6.301958  62.92615 19.68813 97.15860 10.84546 -34.23245      22.47769 
1 1 1 6   16 16 o 45.38771 9.860252  5.089181       3.610112  -1.663677      4.835002  13.59716       5.427077  28.67819 13.01092 62.09724 14.81939 -33.41905      19.72050 
1 1 1 6   16 17 o 50.09451 10.99006  8.836987       3.580170  7.478202       4.594312  10.93786       5.712743  45.94702 14.74945 54.24199 16.29661 -8.294964      21.98012 
1 1 1 6   16 18 o 50.18665 12.35909  9.807157       4.561592  8.749045       7.168319  10.52722       5.913417  48.16577 18.19537 52.20754 16.73072 -4.041775      24.71818 
1 1 1 6   16 19 o 46.30591 16.69225  8.316799       5.911475  0.000000       0.000000  8.316799       5.911475  ?        ?        46.30591 16.69225 ?              ?        
1 1 1 6   16 20 o 70.21503 11.76777  20.49918       4.918911  16.69631       7.386608  23.52928       6.593532  61.41459 18.54885 79.01546 14.48661 -17.60088      23.53554 
1 1 1 6   17 0  o 37.84006 9.244488  3.801157       2.643238  6.334718       3.947681  1.742268       3.558712  44.36979 13.59401 31.31034 12.53176 13.05945       18.48898 
1 1 1 6   17 1  o 44.94017 9.487268  6.408601       2.852818  8.828111       4.052124  4.030745       4.017093  51.83908 13.07254 38.04126 13.75288 13.79782       18.97454 
1 1 1 6   17 2  o 107.1490 6.663535  35.18204       4.213141  34.07743       5.491035  36.76317       6.569518  105.3523 8.714933 108.9458 10.08270 -3.593552      13.32707 
1 1 1 6   17 3  o 85.16203 7.455725  23.15246       3.684034  26.56609       4.926296  18.82104       5.549166  92.95714 8.861178 77.36692 11.99295 15.59022       14.91145 
1 1 1 6   17 4  o 199.9497 7.276828  122.7676       8.409307  118.7417       10.54241  129.8102       13.94344  196.3896 8.975839 203.5098 11.45614 -7.120178      14.55366 
1 1 1 6   17 5  o 96.39442 7.930756  29.17196       4.560409  27.37333       6.524620  30.88998       6.376709  93.29203 11.69403 99.49682 10.71621 -6.204788      15.86151 
1 1 1 6   17 6  o 125.6533 7.661005  49.40942       5.754700  47.88292       8.145341  50.93071       8.131427  123.6205 11.01723 127.6861 10.64822 -4.065628      15.32201 
1 1 1 6   17 7  o 44.14489 13.32775  6.362843       3.814054  6.362843       3.814054  0.000000       0.000000  44.14489 13.32775 ?        ?        ?              ?        
1 1 1 6   17 8  o 122.2677 8.498612  46.11895       6.214499  46.11895       6.214499  0.000000       0.000000  122.2677 8.498612 ?        ?        ?              ?        
1 1 1 6   17 9  o 112.5577 8.573286  40.17647       5.534060  26.84522       7.448242  56.60593       8.268565  90.82822 13.71155 134.2872 10.29554 -43.45895      17.14657 
1 1 1 6   17 10 o 34.92522 9.621986  2.910349       2.914241  4.080484       3.559681  0.5320666      5.074870  36.88554 12.98936 32.96489 14.19884 3.920658       19.24397 
1 1 1 6   17 11 o 39.47156 12.98032  5.024605       3.546674  5.024605       3.546674  0.000000       0.000000  39.47156 12.98032 ?        ?        ?              ?        
1 1 1 6   17 12 o 50.11649 12.14037  8.797337       4.518136  5.983037       6.752117  11.07913       6.079846  44.89803 17.47821 55.33496 16.85427 -10.43693      24.28074 
1 1 1 6   17 13 o 41.21530 10.29549  5.064598       2.943172  4.138414       3.498623  7.306802       5.443603  36.41988 12.87186 46.01072 16.07182 -9.590836      20.59097 
1 1 1 6   17 14 o 70.29497 11.68038  17.96698       4.798594  22.43847       7.471740  14.82790       6.260315  77.73212 16.57807 62.85782 16.45881 14.87431       23.36075 
1 1 1 6   17 15 o 50.34151 10.27035  9.132632       3.414932  12.91423       4.984219  5.786823       4.688246  59.61432 14.18532 41.06871 14.85587 18.54562       20.54070 
1 1 1 6   17 16 f 49.88556 11.33430  9.986201       4.475491  2.409984       7.236448  14.67915       5.695371  37.80769 16.60834 61.96344 15.42818 -24.15575      22.66860 
1 1 1 6   17 17 o 38.00780 11.19051  4.227220       4.150093  3.247378       6.967107  4.766094       5.166757  37.83534 16.46561 38.18026 15.15896 -0.3449173     22.38103 
1 1 1 6   18 0  o 81.31325 11.09271  22.77837       4.676462  22.04907       8.962497  23.05121       5.481861  77.33151 19.40902 85.29499 10.74628 -7.963478      22.18542 
1 1 1 6   18 1  o 86.61339 10.08998  26.03114       4.611952  22.32626       8.086064  27.81748       5.614773  79.17857 17.53801 94.04819 9.982410 -14.86962      20.17995 
1 1 1 6   18 2  o 50.51577 10.69823  8.613485       3.410688  9.489527       5.546360  8.080754       4.325142  52.27192 16.12951 48.75962 14.05873 3.512291       21.39647 
1 1 1 6   18 3  o 34.61260 10.08646  1.915790       3.137324  2.973093       5.717736  1.460343       3.752695  38.43044 15.70068 30.79477 12.66630 7.635677       20.17291 
1 1 1 6   18 4  o 40.40310 13.71888  5.222378       3.957098  5.222378       3.957098  0.000000       0.000000  40.40310 13.71888 ?        ?        ?              ?        
1 1 1 6   18 5  o 30.71669 12.61011  1.529041       3.710662  1.529041       3.710662  0.000000       0.000000  30.71669 12.61011 ?        ?        ?              ?        
1 1 1 6   18 6  o 69.80620 8.744450  16.65107       3.452856  19.55611       4.617689  12.96686       5.200197  78.58723 9.824861 61.02517 14.46837 17.56206       17.48890 
1 1 1 6   18 7  o 46.75003 10.39928  7.600969       3.228271  7.131913       5.053207  7.924420       4.196230  45.68033 15.50297 47.81972 13.86500 -2.139389      20.79857 
1 1 1 6   18 8  o 41.52012 10.34553  5.248614       3.077344  4.060549       3.796419  7.524885       5.254918  36.60400 13.34884 46.43624 15.80912 -9.832245      20.69105 
1 1 1 6   18 9  o 116.1339 7.364906  43.59749       4.860047  43.54178       6.024961  43.70126       8.223057  117.4448 8.577764 114.8229 11.97453 2.621918       14.72981 
1 1 1 6   18 10 o 43.12360 10.33876  5.692535       3.005513  4.063259       3.601274  9.431664       5.455618  35.95514 13.01812 50.29206 16.06512 -14.33692      20.67752 
1 1 1 6   18 11 o 97.39046 7.968931  31.94001       4.334026  32.72895       5.333668  30.40662       7.435903  101.1250 8.819036 93.65590 13.27554 7.469109       15.93786 
1 1 1 6   18 12 o 31.89769 12.45679  2.773514       3.438058  2.773514       3.438058  0.000000       0.000000  31.89769 12.45679 ?        ?        ?              ?        
1 1 1 6   18 13 o 23.13054 7.716505  -2.455707      2.500334  -2.281360      2.953754  -2.896450      4.696352  20.46708 9.591808 25.79399 12.09029 -5.326908      15.43301 
1 1 1 6   19 0  o 47.21273 15.86922  8.231908       5.294284  8.231908       5.294284  0.000000       0.000000  47.21273 15.86922 ?        ?        ?              ?        
1 1 1 6   19 1  o 27.68506 12.07295  0.2220711      3.762309  0.2220711      3.762309  0.000000       0.000000  27.68506 12.07295 ?        ?        ?              ?        
1 1 1 6   19 2  o 38.40341 13.47027  4.944512       3.825808  4.944512       3.825808  0.000000       0.000000  38.40341 13.47027 ?        ?        ?              ?        
1 1 1 6   19 3  o 21.58888 7.164631  -2.766666      2.353724  -3.546204      3.350116  -2.006775      3.307628  20.68699 9.849245 22.49077 10.40770 -1.803782      14.32926 
1 1 1 6   19 4  o 41.10875 10.39288  6.063776       3.381411  1.509111       6.598536  7.685795       3.937744  36.06726 15.85124 46.15024 13.44566 -10.08298      20.78575 
1 1 1 6   19 5  o 33.57878 10.09231  2.224937       3.134119  0.7638937      6.825347  2.615316       3.528066  35.39267 15.80602 31.76489 12.55343 3.627779       20.18462 
1 1 1 6   19 6  o 27.79766 8.767885  -0.2574986     2.941117  -6.181333      6.018939  1.600620       3.370972  26.62584 12.81528 28.96947 11.96962 -2.343626      17.53577 
1 1 1 6   19 7  o 62.66870 8.970553  14.55272       3.281861  19.17459       4.488949  9.245686       4.810189  76.26933 9.841208 49.06808 15.00113 27.20124       17.94111 
1 1 1 6   19 8  o 27.10472 8.306304  0.5651022      2.493835  1.066271       3.425611  0.000000       3.637555  27.77542 11.80682 26.43401 11.68665 1.341408       16.61261 
1 1 1 6   19 9  o 46.54612 9.641670  6.285406       2.919933  2.740443       3.484699  14.64134       5.350039  31.45157 12.46130 61.64068 14.71609 -30.18911      19.28334 
1 1 1 7   0  0  o 189.6508 21.62173  112.3605       23.70032  112.3605       23.70032  0.000000       0.000000  189.6508 21.62173 189.6508 21.62173 -0.000000      0.000000 
1 1 1 7   0  1  o 255.2341 29.91281  205.0686       44.02019  205.0686       44.02019  0.000000       0.000000  255.2341 29.91281 255.2341 29.91281 -0.000000      0.000000 
1 1 1 7   0  2  o 321.4863 38.55317  328.7641       71.30497  328.7641       71.30497  0.000000       0.000000  321.4863 38.55317 321.4863 38.55317 -0.000000      0.000000 
1 1 1 7   0  3  o 361.7116 44.09055  419.8578       91.59541  419.8578       91.59541  0.000000       0.000000  361.7116 44.09055 361.7116 44.09055 -0.000000      0.000000 
1 1 1 7   0  4  o 302.5455 38.63761  293.4316       66.79571  0.000000       0.000000  293.4316       66.79571  302.5455 38.63761 302.5455 38.63761 -0.000000      0.000000 
1 1 1 7   0  5  o 164.7867 18.52171  84.72927       17.66084  0.000000       0.000000  84.72927       17.66084  164.7867 18.52171 164.7867 18.52171 -0.000000      0.000000 
1 1 1 7   0  6  o 494.5880 64.07658  822.8461       180.7629  0.000000       0.000000  822.8461       180.7629  494.5880 64.07658 494.5880 64.07658 -0.000000      0.000000 
1 1 1 7   0  7  o 375.9723 23.70798  432.6145       52.82262  432.6145       52.82262  0.000000       0.000000  375.9723 23.70798 375.9723 23.70798 -0.000000      0.000000 
1 1 1 7   0  8  o 161.8682 10.34124  80.07720       9.787629  74.62592       13.17754  86.78523       14.61782  155.6746 14.43925 168.0618 14.80787 -0.000000      0.000000 
1 1 1 7   0  9  o 422.1291 12.40056  487.3763       2.757331  487.1846       2.759829  593.1115       64.81596  403.6247 1.143315 440.6334 24.77476 -0.000000      0.000000 
1 1 1 7   0  10 o 558.0756 25.12379  971.4471       81.96980  1130.429       115.4424  809.7911       116.4093  606.7903 32.01475 509.3608 38.72823 -0.000000      0.000000 
1 1 1 7   0  11 o 725.9175 30.63534  1639.319       131.9091  1616.567       185.9916  1662.344       187.1087  720.6761 43.51598 731.1588 43.13299 -0.000000      0.000000 
1 1 1 7   0  12 o 507.8071 22.22915  780.7905       67.21560  780.7905       67.21560  0.000000       0.000000  507.8071 22.22915 507.8071 22.22915 -0.000000      0.000000 
1 1 1 7   0  13 o 40.47760 12.49912  7.361533       3.385180  8.712004       4.035862  4.156635       6.217286  47.54283 15.91146 33.41236 19.28049 -0.000000      0.000000 
1 1 1 7   0  14 o 144.0163 15.45940  64.31525       12.92765  0.000000       0.000000  64.31525       12.92765  144.0163 15.45940 144.0163 15.45940 -0.000000      0.000000 
1 1 1 7   0  15 o 762.1359 28.15078  1807.474       120.0407  1845.611       148.0513  1734.294       205.0869  778.0831 31.93791 746.1887 46.36633 -0.000000      0.000000 
1 1 1 7   0  16 o 258.6797 11.65098  204.2931       17.03696  206.3244       21.23558  200.6240       28.54036  261.1802 13.68066 256.1791 18.86321 -0.000000      0.000000 
1 1 1 7   0  17 o 178.5977 9.992337  95.94925       10.16119  91.58372       12.69553  103.7305       16.94949  173.4049 12.38696 183.7905 15.68281 -0.000000      0.000000 
1 1 1 7   0  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 7   0  19 o 178.7879 12.15353  97.36257       12.85747  97.36257       12.85747  0.000000       0.000000  178.7879 12.15353 178.7879 12.15353 -0.000000      0.000000 
1 1 1 7   0  20 o 347.0722 23.34014  372.8689       47.94443  0.000000       0.000000  372.8689       47.94443  347.0722 23.34014 347.0722 23.34014 -0.000000      0.000000 
1 1 1 7   0  21 o 582.6382 37.19728  1096.711       128.4040  0.000000       0.000000  1096.711       128.4040  582.6382 37.19728 582.6382 37.19728 -0.000000      0.000000 
1 1 1 7   0  22 o 34.22781 21.63409  1.763543       9.472444  0.000000       0.000000  1.763543       9.472444  34.22781 21.63409 34.22781 21.63409 -0.000000      0.000000 
1 1 1 7   0  23 o 24.02296 11.35319  -1.299032      4.019076  -0.8628954     4.702572  -2.480823      7.740954  21.58607 14.22591 26.45986 17.69756 -0.000000      0.000000 
1 1 1 7   0  24 o 218.4984 11.29851  147.2551       13.80033  145.4930       16.97135  150.6942       23.70997  217.8234 13.13707 219.1733 18.38595 -0.000000      0.000000 
1 1 1 7   0  25 o 102.7919 14.48193  39.81739       6.657510  45.02194       8.031291  28.38590       11.90269  120.3829 11.38936 85.20084 26.63057 -0.000000      0.000000 
1 1 1 7   0  26 o 182.6624 11.51186  107.3692       11.37011  112.0502       13.94206  98.07363       19.64696  190.7946 12.33670 174.5303 19.43960 -0.000000      0.000000 
1 1 1 7   0  27 o 186.6077 10.70019  104.5781       11.11317  96.03983       13.43680  123.0635       19.77085  175.9973 12.92592 197.2181 17.05570 -0.000000      0.000000 
1 1 1 7   0  28 o 164.1335 10.77256  82.82015       9.655456  78.86073       11.60977  91.70224       17.38860  159.3187 12.35548 168.9483 17.65034 -0.000000      0.000000 
1 1 1 7   0  29 o 108.6002 14.51339  38.35255       7.100956  36.37141       8.083294  45.04979       14.86202  106.5503 13.23494 110.6502 25.83390 -0.000000      0.000000 
1 1 1 7   0  30 o 144.9775 11.38743  63.96338       8.907323  57.40668       10.59550  79.76367       16.44793  134.3434 13.50001 155.6116 18.34240 -0.000000      0.000000 
1 1 1 7   0  31 o 47.53040 21.70485  10.74234       6.712091  10.74234       6.712091  0.000000       0.000000  47.53040 21.70485 47.53040 21.70485 -0.000000      0.000000 
1 1 1 7   0  32 o 119.6469 12.48359  46.23434       8.710170  46.23434       8.710170  0.000000       0.000000  119.6469 12.48359 119.6469 12.48359 -0.000000      0.000000 
1 1 1 7   0  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 7   0  34 o 106.1439 28.71307  51.90426       15.75422  0.000000       0.000000  51.90426       15.75422  106.1439 28.71307 106.1439 28.71307 -0.000000      0.000000 
1 1 1 7   1  0  o 372.7675 20.23829  420.9943       42.39190  412.0559       51.54449  439.6772       74.52058  368.2001 23.40734 377.3350 33.02196 -9.134918      40.47658 
1 1 1 7   1  1  o 142.1667 10.56801  60.35104       8.937655  65.69059       13.51779  56.20387       11.91322  147.6837 15.30478 136.6496 14.57721 11.03407       21.13602 
1 1 1 7   1  2  o 519.6873 35.59305  885.5837       89.50551  845.9919       191.1002  896.7097       101.3041  500.2219 63.87811 539.1526 31.41732 -38.93073      71.18610 
1 1 1 7   1  3  o 62.62684 8.212779  12.41739       2.824257  13.28566       3.494042  10.78084       4.796939  66.56817 8.776377 58.68551 13.88431 7.882656       16.42556 
1 1 1 7   1  4  f 435.3857 29.33376  618.2279       62.75580  632.4897       71.55943  570.7278       130.5952  454.2112 26.34285 416.5604 52.42072 37.65079       58.66751 
1 1 1 7   1  5  o 455.3181 30.93684  668.0588       69.57372  670.5341       79.11810  659.6162       146.1180  466.3106 28.36967 444.3257 54.98649 21.98495       61.87368 
1 1 1 7   1  6  o 164.2983 7.309360  73.91602       6.018467  94.58482       13.33370  68.62756       6.744624  177.2761 12.57633 151.3204 7.452703 25.95569       14.61872 
1 1 1 7   1  7  o 334.9499 13.00766  341.1388       24.76260  343.1393       30.65169  337.3800       42.01610  337.1127 15.20313 332.7871 21.11071 4.325531       26.01533 
1 1 1 7   1  8  o 164.0146 7.388429  80.56847       7.236032  76.42452       9.903579  85.31419       10.59830  159.5086 10.38154 168.5207 10.51566 -9.012024      14.77686 
1 1 1 7   1  9  o 142.1662 6.488382  61.43843       5.443446  52.41573       7.936546  69.45317       7.480105  132.1335 10.04321 152.1990 8.217688 -20.06554      12.97676 
1 1 1 7   1  10 o 479.2868 14.09839  696.6445       40.38459  697.7103       58.21009  695.6554       56.07461  479.5180 20.29771 479.0556 19.57195 0.4624634      28.19678 
1 1 1 7   1  11 f 191.7826 7.826339  110.3547       8.940391  109.8506       12.09899  110.9611       13.26911  191.3322 10.57340 192.2330 11.54164 -0.9008179     15.65268 
1 1 1 7   1  12 o 967.4598 27.76942  2917.680       160.4381  2874.700       232.1347  2956.987       221.9926  959.4479 40.45501 975.4719 38.05199 -16.02399      55.53884 
1 1 1 7   1  13 o 281.7468 14.09962  238.5481       23.75815  0.000000       0.000000  238.5481       23.75815  ?        ?        281.7468 14.09962 ?              ?        
1 1 1 7   1  14 o 444.1888 12.38550  590.7518       32.53274  619.6848       50.39853  570.0839       42.59595  453.2334 18.59301 435.1442 16.36774 18.08920       24.77101 
1 1 1 7   1  15 o 297.6579 10.92635  247.9360       17.24669  228.3829       19.84562  308.2682       34.86031  275.7802 12.03248 319.5356 18.24172 -43.75543      21.85271 
1 1 1 7   1  16 o 329.9922 10.44506  332.7162       19.99142  308.2894       31.80584  348.6688       25.70341  319.4941 16.64553 340.4903 12.62233 -20.99615      20.89012 
1 1 1 7   1  17 o 111.2140 8.388816  37.20097       5.464035  27.81676       7.473629  47.97706       8.008717  96.08228 13.00595 126.3457 10.59879 -30.26337      16.77763 
1 1 1 7   1  18 o 478.7177 12.01537  696.3537       34.39566  708.7797       48.61121  683.8954       48.67448  483.0684 16.82602 474.3669 17.15697 8.701538       24.03074 
1 1 1 7   1  19 o 282.6505 11.61236  241.0688       19.62983  241.0688       19.62983  0.000000       0.000000  282.6505 11.61236 ?        ?        ?              ?        
1 1 1 7   1  20 o 64.45385 15.88696  13.17386       6.084830  0.000000       0.000000  13.17386       6.084830  ?        ?        64.45385 15.88696 ?              ?        
1 1 1 7   1  21 o 139.0625 9.696524  61.30611       7.169766  53.52372       13.22127  64.54816       8.533491  131.9121 16.75878 146.2129 9.758765 -14.30080      19.39305 
1 1 1 7   1  22 o 240.7504 11.46730  177.8339       15.71650  182.9571       26.79453  175.1468       19.40527  242.2225 18.49632 239.2783 13.56032 2.944168       22.93461 
1 1 1 7   1  23 o 68.18207 12.96243  14.69037       5.092504  0.000000       0.000000  14.69037       5.092504  ?        ?        68.18207 12.96243 ?              ?        
1 1 1 7   1  24 o 78.18007 10.96592  19.64334       5.003850  24.49722       7.055744  14.73188       7.097465  89.16725 13.23095 67.19289 17.49136 21.97436       21.93184 
1 1 1 7   1  25 o 53.45987 11.34221  9.106437       3.810700  9.301547       4.712790  8.737950       6.476633  53.73425 14.38116 53.18549 17.54325 0.5487671      22.68443 
1 1 1 7   1  26 f 179.1917 7.066130  98.19631       7.571314  97.97117       10.60480  98.43040       10.81315  179.0171 9.905169 179.3664 10.08010 -0.3492737     14.13226 
1 1 1 7   1  27 f 82.51703 8.652089  22.03277       4.012547  26.96475       5.506909  16.45071       5.858604  93.80710 9.815805 71.22696 14.25077 22.58014       17.30418 
1 1 1 7   1  28 o 68.31044 10.50227  14.91302       4.083916  17.43639       6.622886  13.36485       5.187587  72.63435 15.70359 63.98652 13.94947 8.647835       21.00453 
1 1 1 7   1  29 o 92.36655 9.150629  28.07224       4.721801  20.87162       6.959542  34.21386       6.427425  79.53896 15.18422 105.1941 10.21643 -25.65517      18.30126 
1 1 1 7   1  30 o 188.8800 10.88226  111.6338       12.29281  0.000000       0.000000  111.6338       12.29281  ?        ?        188.8800 10.88226 ?              ?        
1 1 1 7   1  31 o 173.2305 12.79862  103.0180       10.34730  102.5333       11.57103  104.9528       23.11809  180.0847 10.74358 166.3763 23.23348 13.70845       25.59725 
1 1 1 7   1  32 o 46.08507 13.74999  4.622519       5.395226  3.785123       6.022287  8.027146       12.14313  39.81288 16.17203 52.35726 22.24218 -12.54438      27.49999 
1 1 1 7   1  33 o 89.39709 11.09383  26.48704       5.931316  26.48704       5.931316  0.000000       0.000000  89.39709 11.09383 ?        ?        ?              ?        
1 1 1 7   1  34 o 83.60562 13.73138  33.14980       6.530838  25.70345       12.68644  35.83464       7.617765  66.48367 24.37820 100.7276 12.64541 -34.24389      27.46276 
1 1 1 7   2  0  o 473.4730 31.52285  656.2144       70.56104  817.4491       166.5929  620.9658       77.89304  497.4962 55.99129 449.4497 28.97819 48.04645       63.04569 
1 1 1 7   2  1  o 457.8307 32.19999  778.9741       60.46818  512.8326       141.8877  838.0381       66.84200  390.3054 60.78466 525.3561 21.27401 -135.0508      64.39999 
1 1 1 7   2  2  o 305.2737 12.14751  282.7277       21.83412  274.6728       33.72199  288.5420       28.65042  301.2201 18.71901 309.3273 15.48697 -8.107178      24.29501 
1 1 1 7   2  3  o 365.1767 23.55912  426.8882       42.85298  437.7311       49.08646  392.1446       87.86710  379.3504 21.63590 351.0031 41.85709 28.34729       47.11824 
1 1 1 7   2  4  o 106.2508 7.791482  33.30666       4.905214  39.92949       7.516755  28.39450       6.473583  115.2899 10.90167 97.21166 11.13474 18.07820       15.58296 
1 1 1 7   2  5  o 307.4126 10.43131  279.7741       18.09003  301.0346       31.81651  269.6178       21.99043  315.4683 16.86361 299.3569 12.28282 16.11136       20.86262 
1 1 1 7   2  6  o 344.4194 13.58519  350.9728       26.15548  386.2722       47.03436  335.1700       31.47016  355.7847 22.10455 333.0540 15.79930 22.73065       27.17037 
1 1 1 7   2  7  o 397.9256 13.33437  479.8610       30.84021  483.7364       49.93293  477.4709       39.21363  398.5344 20.94956 397.3167 16.50266 1.217712       26.66874 
1 1 1 7   2  8  o 348.9236 12.02887  366.6219       24.48080  376.2048       39.44227  360.6169       31.22277  352.1839 18.72605 345.6634 15.10330 6.520447       24.05773 
1 1 1 7   2  9  o 219.7904 8.549120  146.6835       10.97331  138.2302       17.22969  152.4524       14.23331  214.2665 13.44549 225.3143 10.56260 -11.04778      17.09824 
1 1 1 7   2  10 o 231.8488 8.639528  161.1187       11.96068  149.5186       16.47416  174.0490       17.39313  223.0349 12.35049 240.6626 12.08434 -17.62761      17.27906 
1 1 1 7   2  11 o 336.4069 10.58543  341.1433       21.25925  330.5861       30.69339  350.8784       29.47392  331.3187 15.49004 341.4950 14.43136 -10.17633      21.17086 
1 1 1 7   2  12 o 175.0714 8.743693  92.24133       8.462506  91.41907       15.17537  92.61243       10.19483  174.3712 14.55185 175.7717 9.698059 -1.400589      17.48739 
1 1 1 7   2  13 o 408.4631 12.70774  502.6068       31.02794  493.8112       43.07474  512.0925       44.73245  404.7832 17.79319 412.1431 18.14799 -7.359894      25.41549 
1 1 1 7   2  14 o 116.1547 8.212654  41.30638       4.892330  38.88912       9.768841  42.11562       5.652230  113.7321 14.36196 118.5773 7.970251 -4.845207      16.42531 
1 1 1 7   2  15 o 132.6093 8.791424  52.57726       6.880052  54.39578       10.71130  51.30004       8.976648  134.5054 13.31545 130.7131 11.48283 3.792328       17.58285 
1 1 1 7   2  16 o 318.3506 37.33488  319.2913       71.08316  0.000000       0.000000  319.2913       71.08316  ?        ?        318.3506 37.33488 ?              ?        
1 1 1 7   2  17 o 94.91394 15.35106  31.15712       8.005810  35.35400       9.367600  19.78761       15.41828  108.1933 14.47710 81.63455 27.07459 26.55877       30.70212 
1 1 1 7   2  18 o 116.1805 15.30739  40.91400       10.63606  40.91400       10.63606  0.000000       0.000000  116.1805 15.30739 ?        ?        ?              ?        
1 1 1 7   2  19 o 100.6614 8.061704  30.12186       4.816356  26.68806       6.361698  34.73312       7.372184  94.04769 11.31042 107.2752 11.49081 -13.22746      16.12341 
1 1 1 7   2  20 o 236.3326 7.950656  168.9631       11.17720  170.0421       15.07629  167.6464       16.65529  237.3081 10.62272 235.3570 11.83256 1.951096       15.90131 
1 1 1 7   2  21 o 211.6611 8.013065  134.5040       9.983619  128.8241       12.90171  142.9815       15.76185  206.3582 10.45392 216.9641 12.14711 -10.60594      16.02613 
1 1 1 7   2  22 o 164.0431 7.462259  80.53506       7.218617  75.45718       9.339203  88.07092       11.37717  157.8489 9.892863 170.2373 11.17464 -12.38838      14.92452 
1 1 1 7   2  23 o 248.6008 11.44456  193.6000       15.66711  188.5567       28.01940  195.8940       18.89733  244.2781 19.17909 252.9234 12.49295 -8.645386      22.88911 
1 1 1 7   2  24 o 121.9764 9.877235  46.45961       6.513945  44.97876       12.00654  47.07730       7.754378  119.6801 16.77450 124.2728 10.43337 -4.592636      19.75447 
1 1 1 7   2  25 o 180.3399 10.83134  108.3434       10.19010  87.32270       18.75881  117.1429       12.13696  164.8942 19.02188 195.7856 10.36532 -30.89137      21.66268 
1 1 1 7   2  26 o 127.3810 7.235582  49.23389       5.485160  43.67088       7.374766  56.12166       8.206022  119.3746 10.32975 135.3874 10.13463 -16.01279      14.47116 
1 1 1 7   2  27 o 182.7132 10.93788  106.3297       11.33278  105.0813       19.21582  106.9955       14.03307  180.1134 17.83884 185.3130 12.66195 -5.199524      21.87576 
1 1 1 7   2  28 o 61.26892 11.37502  12.24412       4.219718  15.03548       6.412241  10.11193       5.604211  67.17191 16.15858 55.36593 16.01453 11.80598       22.75005 
1 1 1 7   2  29 o 145.4855 16.00375  75.86834       12.90529  80.90247       16.49304  67.91928       20.72508  156.5751 17.61293 134.3958 26.72573 22.17934       32.00750 
1 1 1 7   2  30 o 79.48578 15.84083  21.87190       5.764480  21.72095       6.061051  23.30211       18.65662  82.75037 12.24706 76.22118 29.21879 6.529198       31.68167 
1 1 1 7   2  31 o 41.32491 10.46344  4.822556       3.334116  2.809091       4.430619  7.451425       5.062638  35.46574 14.05136 47.18407 15.50786 -11.71833      20.92689 
1 1 1 7   2  32 o 35.93027 10.25936  2.838632       3.437585  1.639649       4.896850  4.003590       4.826866  33.73787 14.21687 38.12267 14.79521 -4.384792      20.51871 
1 1 1 7   2  33 o 112.8829 11.20383  42.48014       7.563817  0.000000       0.000000  42.48014       7.563817  ?        ?        112.8829 11.20383 ?              ?        
1 1 1 7   2  34 o 42.07909 14.95198  6.708436       4.726838  6.708436       4.726838  0.000000       0.000000  42.07909 14.95198 ?        ?        ?              ?        
1 1 1 7   3  0  o 183.5669 11.02293  101.2299       12.10146  0.000000       0.000000  101.2299       12.10146  ?        ?        183.5669 11.02293 ?              ?        
1 1 1 7   3  1  f 248.2459 16.83180  186.2897       24.98957  186.2897       24.98957  0.000000       0.000000  248.2459 16.83180 ?        ?        ?              ?        
1 1 1 7   3  2  o 206.6182 13.69609  129.9429       15.49652  130.5611       18.54770  128.5137       28.20126  208.0466 14.90675 205.1898 22.98087 2.856827       27.39218 
1 1 1 7   3  3  o 282.2646 10.35458  241.1116       16.34051  238.0256       28.65196  242.5992       19.89277  280.4844 17.08045 284.0447 11.71015 -3.560272      20.70916 
1 1 1 7   3  4  o 138.6393 7.257224  56.83141       5.569159  60.08740       10.12108  55.41745       6.669669  141.3344 11.97382 135.9442 8.203465 5.390213       14.51445 
1 1 1 7   3  5  o 174.8090 7.051706  92.49360       7.296896  77.98598       10.38419  106.6446       10.25575  161.0984 10.77792 188.5196 9.096299 -27.42116      14.10341 
1 1 1 7   3  6  o 487.6939 14.18776  723.4817       41.36576  703.9998       58.68142  742.7242       58.32028  481.0301 20.39774 494.3576 19.72568 -13.32751      28.37552 
1 1 1 7   3  7  o 233.4934 7.920695  163.8621       11.05865  163.9589       15.79560  163.7691       15.48753  233.5496 11.30865 233.4373 11.09343 0.1123505      15.84139 
1 1 1 7   3  8  o 206.1075 7.463621  127.8620       9.176058  118.3005       13.05756  137.1910       12.89773  198.4395 11.00241 213.7754 10.08809 -15.33592      14.92724 
1 1 1 7   3  9  o 391.5812 12.13744  470.6660       27.93582  547.1868       38.54501  385.9972       40.54529  426.0928 15.12578 357.0695 18.98634 69.02325       24.27489 
1 1 1 7   3  10 o 456.0544 13.29340  628.6342       36.23731  656.8696       51.54487  601.0415       50.95483  466.2605 18.48462 445.8483 19.10961 20.41214       26.58681 
1 1 1 7   3  11 o 830.5785 23.64781  2122.208       117.2454  2160.474       171.7664  2088.825       160.4332  836.9448 34.31587 824.2122 32.54685 12.73260       47.29562 
1 1 1 7   3  12 o 329.0246 9.975420  324.1802       19.54448  313.7272       26.26919  337.1406       29.25071  323.1629 13.59186 334.8862 14.60471 -11.72330      19.95084 
1 1 1 7   3  13 o 432.6521 17.23927  581.6833       40.68991  534.0034       73.03470  603.1443       48.99892  418.0914 29.20866 447.2128 18.32002 -29.12140      34.47853 
1 1 1 7   3  14 o 513.7185 20.26728  798.3138       62.26829  0.000000       0.000000  798.3138       62.26829  ?        ?        513.7185 20.26728 ?              ?        
1 1 1 7   3  15 o 389.5217 14.29593  456.9036       33.30353  456.9036       33.30353  0.000000       0.000000  389.5217 14.29593 ?        ?        ?              ?        
1 1 1 7   3  16 o 503.8923 17.72874  769.4518       53.42714  769.4518       53.42714  0.000000       0.000000  503.8923 17.72874 ?        ?        ?              ?        
1 1 1 7   3  17 o 413.2283 25.08370  509.9220       44.40838  495.3342       48.02578  595.9592       116.6339  402.8416 19.93397 423.6151 46.03699 -20.77347      50.16740 
1 1 1 7   3  18 f 264.6225 9.021580  211.9313       14.01269  213.6063       18.19737  209.4912       21.96358  266.1746 11.43130 263.0705 13.95998 3.104126       18.04316 
1 1 1 7   3  19 o 656.8658 18.51712  1364.384       70.99222  1391.745       91.68600  1323.422       112.1835  668.9523 22.91720 644.7794 29.09186 24.17291       37.03424 
1 1 1 7   3  20 o 207.5450 7.289639  128.5798       8.929626  121.3355       11.59026  139.1602       14.00705  200.5600 9.662788 214.5299 10.91723 -13.96991      14.57928 
1 1 1 7   3  21 o 128.6594 8.773289  49.76058       6.587724  53.15583       10.68546  47.67884       8.367014  131.9423 13.54138 125.3765 11.15856 6.565773       17.54658 
1 1 1 7   3  22 o 50.11440 10.64816  7.787448       3.656124  10.92708       4.938144  3.978402       5.439173  58.49901 14.24702 41.72978 15.82896 16.76923       21.29633 
1 1 1 7   3  23 o 257.2807 8.756248  205.8574       12.79535  213.2349       15.96973  192.6294       21.38394  264.8661 10.08149 249.6953 14.31960 15.17082       17.51250 
1 1 1 7   3  24 o 204.0177 9.452372  129.0272       11.45483  124.4953       17.03477  132.7678       15.47631  200.3045 14.21998 207.7310 12.45718 -7.426453      18.90474 
1 1 1 7   3  25 o 89.91991 11.57899  24.86837       6.226914  0.000000       0.000000  24.86837       6.226914  ?        ?        89.91991 11.57899 ?              ?        
1 1 1 7   3  26 o 180.6855 10.92061  100.4318       11.80093  0.000000       0.000000  100.4318       11.80093  ?        ?        180.6855 10.92061 ?              ?        
1 1 1 7   3  27 f 158.4980 10.70375  77.44187       10.14626  0.000000       0.000000  77.44187       10.14626  ?        ?        158.4980 10.70375 ?              ?        
1 1 1 7   3  28 o 112.7328 17.30784  51.91142       7.347804  53.67811       7.742636  35.90255       23.30715  132.0895 9.801089 93.37611 33.19915 38.71335       34.61568 
1 1 1 7   3  29 o 50.62145 13.21067  7.247558       4.843580  8.465809       9.371293  6.803492       5.657897  54.20461 20.72514 47.03829 16.38768 7.166317       26.42135 
1 1 1 7   3  30 o 173.4338 11.35928  101.1908       10.42817  96.12521       19.51090  103.2167       12.33838  166.0636 19.64521 180.8040 11.41048 -14.74037      22.71857 
1 1 1 7   3  31 o 91.44783 11.65085  26.87550       6.372025  26.87550       6.372025  0.000000       0.000000  91.44783 11.65085 ?        ?        ?              ?        
1 1 1 7   3  32 o 71.14064 13.79267  19.76798       5.603394  20.73526       11.13213  19.43974       6.484803  68.55906 23.01147 73.72223 15.21259 -5.163170      27.58533 
1 1 1 7   3  33 o 52.08385 11.10797  10.23630       3.780613  8.044427       5.075652  12.96783       5.666141  46.21399 15.53808 57.95372 15.87817 -11.73973      22.21594 
1 1 1 7   4  0  o 215.6659 12.10799  139.9365       15.61708  139.9365       15.61708  0.000000       0.000000  215.6659 12.10799 ?        ?        ?              ?        
1 1 1 7   4  1  o 217.5654 7.903220  142.7702       10.22333  147.3954       13.86723  137.2635       15.13127  221.5081 10.46776 213.6227 11.84354 7.885361       15.80644 
1 1 1 7   4  2  o 339.1182 10.42624  345.9860       21.11042  329.0223       28.85327  365.5276       30.96807  330.2282 14.60948 348.0083 14.87915 -17.78012      20.85248 
1 1 1 7   4  3  o 194.3770 7.219150  113.4736       8.348625  113.4241       11.24798  113.5343       12.45800  194.3732 9.675913 194.3807 10.71640 -0.7522583E-02 14.43830 
1 1 1 7   4  4  o 350.4121 9.754054  370.2633       20.43219  360.8243       29.05916  379.4926       28.73454  345.9425 14.04536 354.8817 13.53862 -8.939240      19.50811 
1 1 1 7   4  5  o 96.60600 5.350306  27.94230       3.086973  30.07694       4.440970  25.94658       4.294017  100.1766 7.412510 93.03541 7.717368 7.141190       10.70061 
1 1 1 7   4  6  o 244.7200 8.701870  179.1687       12.69818  198.7523       18.71461  162.4606       17.28620  257.0605 12.17304 232.3795 12.43814 24.68100       17.40374 
1 1 1 7   4  7  o 208.2440 8.264658  130.8440       10.23929  116.0157       14.52801  145.4800       14.43353  196.4117 12.36780 220.0764 10.96612 -23.66476      16.52932 
1 1 1 7   4  8  o 285.1250 10.09925  245.3323       17.15288  251.8659       23.42790  237.7832       25.18271  289.3250 13.53946 280.9251 14.98876 8.399872       20.19851 
1 1 1 7   4  9  o 692.7554 24.54834  1500.350       100.5014  1729.470       140.7058  1261.710       143.5991  749.4557 31.39205 636.0551 37.74947 113.4006       49.09667 
1 1 1 7   4  10 o 196.3519 7.604997  114.2664       8.820859  124.1535       13.80159  107.4390       11.46895  203.4127 11.34500 189.2910 10.13089 14.12169       15.20999 
1 1 1 7   4  11 o 314.4585 18.33886  307.5240       23.52913  291.0791       62.94078  310.1955       25.36840  307.5373 34.22063 321.3797 13.19861 -13.84244      36.67772 
1 1 1 7   4  12 o 97.79842 7.462631  28.64096       4.364858  0.000000       0.000000  28.64096       4.364858  ?        ?        97.79842 7.462631 ?              ?        
1 1 1 7   4  13 o 310.4453 19.40594  283.2931       27.02404  277.8800       29.54667  310.9949       66.84003  303.7417 16.26514 317.1489 35.23929 -13.40723      38.81188 
1 1 1 7   4  14 f 482.2180 30.25963  716.3013       56.24774  710.0385       59.90783  762.9078       163.4266  483.9307 20.69923 480.5053 56.86936 3.425446       60.51927 
1 1 1 7   4  15 o 342.6158 11.96980  353.5021       24.37713  368.4774       36.86086  341.8616       32.49866  348.8639 17.66701 336.3678 16.15491 12.49603       23.93960 
1 1 1 7   4  16 o 155.0701 7.010165  72.50282       6.458166  82.59516       9.175395  62.59389       9.091635  165.8501 9.250450 144.2901 10.53560 21.55997       14.02033 
1 1 1 7   4  17 o 171.3283 8.706001  88.51331       8.888224  89.07634       13.15935  88.04097       12.05307  171.7667 12.81000 170.8900 11.79329 0.8766937      17.41200 
1 1 1 7   4  18 o 248.2108 14.72839  179.3445       15.32888  175.2422       16.49758  205.2594       41.46536  240.9715 11.44744 255.4501 27.14145 -14.47861      29.45679 
1 1 1 7   4  19 o 360.9424 10.98451  396.0113       23.30383  389.1111       30.17386  406.2108       36.68533  357.7015 14.10470 364.1832 16.84326 -6.481689      21.96902 
1 1 1 7   4  20 o 316.8865 10.72937  307.8010       20.14846  305.1378       30.53509  309.8547       26.81452  315.1506 16.20074 318.6224 14.07173 -3.471863      21.45874 
1 1 1 7   4  21 o 154.9188 7.070393  72.64083       6.539609  67.01563       9.131580  78.56339       9.369828  148.7121 10.26723 161.1254 9.723469 -12.41328      14.14079 
1 1 1 7   4  22 o 328.1361 9.521644  331.7942       18.19536  335.6625       23.32480  325.7809       29.08131  331.6170 11.76074 324.6552 14.97771 6.961884       19.04329 
1 1 1 7   4  23 o 210.8253 8.102987  140.0468       9.755620  152.8022       12.46869  119.9135       15.66503  224.3828 9.291477 197.2679 13.27788 27.11497       16.20597 
1 1 1 7   4  24 o 91.72581 8.985234  26.01343       4.917839  24.34142       7.011344  27.63263       6.899748  88.70264 13.21656 94.74898 12.17622 -6.046333      17.97047 
1 1 1 7   4  25 o 251.8483 9.874585  199.9710       14.66453  182.6717       22.02041  213.7571       19.65768  240.9148 15.28325 262.7819 12.50808 -21.86705      19.74917 
1 1 1 7   4  26 o 94.99722 16.32626  31.87371       8.357824  32.78729       9.550740  28.88654       17.27011  101.5857 15.72021 88.40879 28.61925 13.17686       32.65252 
1 1 1 7   4  27 o 134.3539 9.145101  56.64454       7.040707  55.99316       11.69896  57.01443       8.815989  132.8543 14.72399 135.8535 10.85061 -2.999161      18.29020 
1 1 1 7   4  28 o 123.7131 7.656439  45.76966       5.561481  38.19823       7.105926  57.73977       8.934722  111.0309 10.70115 136.3952 10.95307 -25.36421      15.31288 
1 1 1 7   4  29 o 49.83409 12.84881  6.383889       4.680549  11.46398       8.538640  4.201723       5.596247  58.38375 20.14365 41.28444 15.95622 17.09932       25.69762 
1 1 1 7   4  30 o 79.11072 9.912724  21.95497       4.341152  26.96395       5.705601  15.06882       6.689828  92.69446 10.29204 65.52698 16.94468 27.16748       19.82545 
1 1 1 7   4  31 o 58.43852 17.90720  8.656384       5.031103  8.492678       5.078539  17.29710       36.89616  49.33932 15.46898 67.53772 32.30141 -18.19839      35.81440 
1 1 1 7   4  32 o 91.77625 9.962022  29.28693       5.197351  37.73585       7.617342  21.92751       7.109261  106.3171 11.97992 77.23539 15.92008 29.08170       19.92404 
1 1 1 7   4  33 o 75.35011 14.19436  31.75713       6.260445  32.53004       6.356127  6.663167       36.21693  98.42613 10.79781 52.27409 26.25502 46.15205       28.38871 
1 1 1 7   5  0  o 497.9772 15.43026  756.9952       45.88070  710.6207       65.03277  802.9508       64.73843  482.4542 22.53875 513.5003 21.08022 -31.04611      30.86051 
1 1 1 7   5  1  o 335.0064 11.07022  338.9383       22.17211  351.2156       31.54594  326.9522       31.16963  341.0413 15.46643 328.9715 15.84262 12.06979       22.14045 
1 1 1 7   5  2  f 251.2315 9.218569  190.4730       13.81042  174.6401       19.60387  206.0721       19.45870  240.7654 13.61449 261.6976 12.43276 -20.93228      18.43714 
1 1 1 7   5  3  o 59.32418 5.856555  9.988235       1.978075  8.854324       2.398335  12.40053       3.498122  54.35679 7.377507 64.29156 9.097764 -9.934772      11.71311 
1 1 1 7   5  4  o 135.7737 7.061316  55.54100       5.644014  56.54816       7.395898  54.13659       8.733512  137.3013 9.006786 134.2461 10.87780 3.055283       14.12263 
1 1 1 7   5  5  o 168.3304 6.665692  84.99280       6.650128  84.91583       8.831102  85.09361       10.10688  168.2785 8.774854 168.3821 10.03632 -0.1035919     13.33138 
1 1 1 7   5  6  o 159.7366 7.164339  76.68096       6.784653  77.46921       9.044617  75.66669       10.25975  160.7148 9.409966 158.7584 10.80572 1.956375       14.32868 
1 1 1 7   5  7  o 435.7681 12.96030  575.5118       33.64087  597.9923       46.14377  550.0076       49.14905  445.1167 17.33377 426.4195 19.27222 18.69714       25.92061 
1 1 1 7   5  8  o 637.2289 20.52898  1256.228       77.17950  1037.373       110.1641  1467.193       108.1601  580.7000 31.72065 693.7578 26.06831 -113.0579      41.05796 
1 1 1 7   5  9  o 107.6123 7.432394  34.67846       4.783404  0.000000       0.000000  34.67846       4.783404  ?        ?        107.6123 7.432394 ?              ?        
1 1 1 7   5  10 o 79.47077 7.196873  18.90990       3.420563  0.000000       0.000000  18.90990       3.420563  ?        ?        79.47077 7.196873 ?              ?        
1 1 1 7   5  11 o 344.7496 21.39456  364.6889       29.62674  365.0920       31.79943  362.0381       81.55061  348.3889 15.26190 341.1103 39.97478 7.278687       42.78912 
1 1 1 7   5  12 o 116.5721 9.495589  40.73697       6.620074  40.73697       6.620074  0.000000       0.000000  116.5721 9.495589 ?        ?        ?              ?        
1 1 1 7   5  13 o 424.3436 13.40988  542.4154       33.93687  575.6169       50.34715  514.7690       45.94265  436.1044 19.30359 412.5829 18.61909 23.52148       26.81975 
1 1 1 7   5  14 o 133.2229 6.809508  52.41801       5.362636  58.76991       8.393847  48.03738       6.970717  139.9127 10.03131 126.5331 9.211430 13.37959       13.61902 
1 1 1 7   5  15 o 476.3745 13.85009  691.0757       39.45476  686.2670       56.08924  695.7856       55.51018  474.6588 19.75840 478.0902 19.41406 -3.431458      27.70018 
1 1 1 7   5  16 f 252.7844 8.791783  192.8093       13.28109  191.5778       19.12986  193.9552       18.45302  251.9580 12.69513 253.6108 12.16616 -1.652756      17.58357 
1 1 1 7   5  17 o 131.7668 7.716935  51.16018       5.705671  55.72967       10.16967  49.06107       6.892708  135.7969 12.52192 127.7367 9.022521 8.060211       15.43387 
1 1 1 7   5  18 o 158.5322 7.023287  75.78504       6.655996  74.49499       9.501863  77.02794       9.326585  157.1846 10.10771 159.8798 9.754002 -2.695206      14.04657 
1 1 1 7   5  19 o 265.9106 16.80682  205.9630       18.12950  199.9227       19.38110  248.2500       51.28081  256.5572 12.63130 275.2642 31.15006 -18.70700      33.61363 
1 1 1 7   5  20 o 206.7701 9.026167  131.4633       10.89367  124.7567       17.14532  136.0037       14.10721  201.8395 14.20343 211.7008 11.14223 -9.861313      18.05233 
1 1 1 7   5  21 o 152.7346 8.509604  70.94152       7.460640  72.07661       12.46715  70.30825       9.312067  153.2570 13.60193 152.2121 10.22941 1.044861       17.01921 
1 1 1 7   5  22 o 145.9363 9.487245  66.72425       7.454600  62.75642       13.73669  68.38056       8.875151  141.8513 16.19207 150.0213 9.891827 -8.169952      18.97449 
1 1 1 7   5  23 o 41.00101 11.17331  1.069926       3.549011  8.873066       7.339859  -1.311104      4.054483  54.40538 18.68157 27.59665 12.26256 26.80873       22.34662 
1 1 1 7   5  24 o 152.7181 9.434463  71.06370       8.616959  71.06370       8.616959  0.000000       0.000000  152.7181 9.434463 ?        ?        ?              ?        
1 1 1 7   5  25 o 77.75148 9.509450  18.82936       4.304486  16.86453       5.673915  21.49357       6.606993  72.46714 13.59096 83.03582 13.30430 -10.56868      19.01890 
1 1 1 7   5  26 o 67.21178 12.49124  15.49020       5.031876  13.08607       8.333174  16.86983       6.312664  62.68075 19.83718 71.74281 15.18588 -9.062054      24.98248 
1 1 1 7   5  27 o 220.7235 9.955915  154.7930       12.78952  151.4961       20.40669  156.9257       16.41291  217.2878 15.70330 224.1593 12.24285 -6.871445      19.91183 
1 1 1 7   5  28 o 167.9812 9.147655  89.39809       8.678778  88.45111       14.84682  89.88964       10.69666  165.7602 14.97638 170.2022 10.50840 -4.442032      18.29531 
1 1 1 7   5  29 o 71.33231 9.078714  16.43564       3.792036  17.55614       5.478034  15.40473       5.254449  74.32472 12.32381 68.33988 13.33476 5.984840       18.15743 
1 1 1 7   5  30 f 62.46300 10.50506  13.03973       3.760894  11.78460       4.713807  15.23806       6.238412  58.95742 13.63961 65.96858 15.98081 -7.011166      21.01012 
1 1 1 7   5  31 o 108.0789 7.330498  37.52930       4.734419  36.00848       6.709531  39.03745       6.681519  105.7192 10.61187 110.4386 10.11598 -4.719391      14.66100 
1 1 1 7   5  32 o 45.16538 10.35639  7.474391       3.245461  8.665799       4.416241  6.075409       4.785515  48.60838 14.26137 41.72239 15.02108 6.885994       20.71278 
1 1 1 7   5  33 o 47.21222 11.10781  8.870331       3.659442  9.077648       5.441446  8.699143       4.944621  47.45630 16.08759 46.96814 15.32068 0.4881554      22.21562 
1 1 1 7   6  0  o 130.7966 6.985734  51.25173       5.450634  56.58395       7.869339  46.33455       7.556875  137.3388 9.580729 124.2543 10.16915 13.08455       13.97147 
1 1 1 7   6  1  o 317.9122 10.60282  304.5735       20.13657  323.9714       28.69867  285.7625       28.26119  327.9413 14.63253 307.8830 15.34823 20.05829       21.20564 
1 1 1 7   6  2  o 150.3315 7.234710  67.76868       6.502012  70.25796       9.335813  65.42389       9.060819  153.0119 10.20189 147.6511 10.26087 5.360764       14.46942 
1 1 1 7   6  3  o 105.9885 6.895343  33.69781       4.364573  33.68216       6.342961  33.71188       6.014969  105.9562 10.00966 106.0207 9.486291 -0.6447601E-01 13.79069 
1 1 1 7   6  4  f 247.4240 8.502821  182.6850       12.54078  167.0257       16.96245  201.5634       18.62451  235.8060 12.02784 259.0419 12.02177 -23.23592      17.00564 
1 1 1 7   6  5  f 178.4064 7.108916  96.40278       7.501509  103.9478       10.15369  87.33536       11.13102  186.2153 9.117211 170.5975 10.90978 15.61784       14.21783 
1 1 1 7   6  6  o 275.3831 9.194705  226.9592       15.11338  213.1850       20.61185  242.9760       22.22646  266.3876 12.93769 284.3786 13.06854 -17.99100      18.38941 
1 1 1 7   6  7  o 506.9694 32.22327  787.9787       65.32723  838.6764       182.3000  780.5092       69.97443  506.5052 60.18061 507.4337 23.05758 -0.9284973     64.44655 
1 1 1 7   6  8  o 80.09554 11.81349  19.25022       5.658910  0.000000       0.000000  19.25022       5.658910  ?        ?        80.09554 11.81349 ?              ?        
1 1 1 7   6  9  o 718.6525 34.76506  1591.125       149.4198  1591.125       149.4198  0.000000       0.000000  718.6525 34.76506 ?        ?        ?              ?        
1 1 1 7   6  10 o 540.1035 23.24667  884.7356       75.09032  884.7356       75.09032  0.000000       0.000000  540.1035 23.24667 ?        ?        ?              ?        
1 1 1 7   6  11 o 197.1879 7.252635  116.7235       8.546211  113.3440       12.21110  119.9683       11.96499  194.3732 10.50442 200.0027 10.00300 -5.629517      14.50527 
1 1 1 7   6  12 o 457.8907 14.38698  637.1559       39.23546  621.4980       57.76021  650.5708       53.46323  452.3295 21.35146 463.4520 19.28875 -11.12250      28.77396 
1 1 1 7   6  13 o 448.8102 13.53447  612.0247       36.17826  604.6887       53.46691  618.2200       49.13475  446.0041 20.04472 451.6162 18.19168 -5.612122      27.06895 
1 1 1 7   6  14 o 80.84825 7.076567  18.93769       3.251286  21.87807       5.712366  17.52872       3.954266  85.27384 11.20092 76.42267 8.651619 8.851173       14.15313 
1 1 1 7   6  15 o 116.7091 7.098982  39.76535       4.794107  45.64722       8.061698  36.54722       5.963083  123.1259 10.94790 110.2923 9.040224 12.83355       14.19796 
1 1 1 7   6  16 o 50.67949 10.07433  5.820843       2.696853  12.85470       6.225931  4.196241       2.992132  63.78565 16.26911 37.57332 11.88634 26.21233       20.14867 
1 1 1 7   6  17 o 461.4918 13.13257  654.5084       36.18596  704.7200       51.67681  606.2021       50.68691  479.2155 18.03095 443.7682 19.09824 35.44730       26.26514 
1 1 1 7   6  18 o 168.9520 7.987087  86.72362       7.779641  85.21070       12.77013  87.61648       9.810245  167.4938 12.74824 170.4101 9.625828 -2.916336      15.97417 
1 1 1 7   6  19 o 34.78837 9.838429  1.909793       2.842620  2.245866       5.382749  1.779818       3.347475  38.29325 15.38197 31.28349 12.27085 7.009758       19.67686 
1 1 1 7   6  20 o 59.38649 15.49636  11.29138       5.562051  0.000000       0.000000  11.29138       5.562051  ?        ?        59.38649 15.49636 ?              ?        
1 1 1 7   6  21 o 132.6897 9.029282  53.33240       7.165336  0.000000       0.000000  53.33240       7.165336  ?        ?        132.6897 9.029282 ?              ?        
1 1 1 7   6  22 o 137.1649 9.674455  56.88231       7.175821  55.19267       8.450465  61.25040       13.58720  134.5185 10.50394 139.8114 16.24954 -5.292938      19.34891 
1 1 1 7   6  23 o 323.5413 10.80988  324.3239       20.79308  292.5703       27.65521  365.6184       31.53749  305.6860 15.12708 341.3965 15.44620 -35.71042      21.61975 
1 1 1 7   6  24 o 279.0555 9.670147  243.9310       16.03122  253.5403       21.75673  232.5164       23.71243  285.8701 12.72561 272.2410 14.56385 13.62912       19.34029 
1 1 1 7   6  25 o 126.1671 9.845774  51.36653       7.182998  42.28707       10.96892  58.18328       9.504351  115.2043 15.92021 137.1298 11.58895 -21.92551      19.69155 
1 1 1 7   6  26 o 133.2814 7.610210  53.57781       5.974087  47.78970       7.676690  62.46592       9.512842  124.5471 10.30609 142.0156 11.20025 -17.46852      15.22042 
1 1 1 7   6  27 o 106.6890 11.23442  38.99433       6.545459  29.24132       10.21940  45.77835       8.523137  92.31522 19.13827 121.0627 11.77179 -28.74753      22.46883 
1 1 1 7   6  28 o 74.79977 13.46384  20.52828       6.291756  12.99872       9.607869  26.18152       8.325126  61.46927 21.35859 88.13028 16.39849 -26.66101      26.92768 
1 1 1 7   6  29 o 179.2421 10.68529  109.5401       10.99537  86.70482       16.64802  127.2079       14.64370  159.1979 17.48554 199.2863 12.28647 -40.08839      21.37058 
1 1 1 7   6  30 o 56.21811 11.79996  11.98820       4.112120  8.008318       8.669080  13.14367       4.671059  50.14726 19.72245 62.28896 12.96076 -12.14170      23.59992 
1 1 1 7   6  31 o 74.94642 10.62308  21.41133       4.426875  15.70052       7.347746  24.66545       5.546534  62.96986 18.37288 86.92298 10.66942 -23.95312      21.24616 
1 1 1 7   6  32 o 94.42969 11.90515  34.42942       5.410545  34.17155       11.12679  34.50927       6.191884  86.75700 21.54321 102.1024 10.14006 -15.34538      23.81031 
1 1 1 7   7  0  o 165.7576 7.500790  82.29768       7.393101  94.90753       10.70495  70.79868       10.22257  177.9057 10.06117 153.6094 11.12745 24.29628       15.00158 
1 1 1 7   7  1  o 36.32988 8.291905  3.761248       2.120185  2.263168       3.076376  5.116508       2.926059  31.89787 11.94687 40.76188 11.50196 -8.864008      16.58381 
1 1 1 7   7  2  o 533.9263 16.21322  864.3771       51.76624  853.2675       73.41396  875.3632       73.00478  530.4458 23.14149 537.4067 22.71444 -6.960876      32.42644 
1 1 1 7   7  3  o 442.5359 13.73740  591.5834       36.30542  632.0036       51.61163  551.9921       51.07975  457.6292 18.85765 427.4425 19.98135 30.18674       27.47481 
1 1 1 7   7  4  o 98.40900 7.458102  28.93757       4.381398  30.86565       6.434637  27.27093       5.982503  101.4528 10.60507 95.36516 10.48931 6.087669       14.91620 
1 1 1 7   7  5  o 571.0516 24.31222  989.4612       83.03216  0.000000       0.000000  989.4612       83.03216  ?        ?        571.0516 24.31222 ?              ?        
1 1 1 7   7  6  o 175.9948 11.11428  96.00401       9.989546  87.73657       19.89897  98.78954       11.55048  170.4851 19.51632 181.5044 10.64061 -11.01929      22.22857 
1 1 1 7   7  7  o 510.5541 22.55690  789.5322       68.87595  789.5322       68.87595  0.000000       0.000000  510.5541 22.55690 ?        ?        ?              ?        
1 1 1 7   7  8  o 226.6126 10.52003  154.0163       14.25763  154.0163       14.25763  0.000000       0.000000  226.6126 10.52003 ?        ?        ?              ?        
1 1 1 7   7  9  o 393.2146 11.54713  467.3614       27.05031  485.7320       37.13688  446.5992       39.48042  401.6284 15.46090 384.8008 17.15534 16.82751       23.09427 
1 1 1 7   7  10 o 101.7229 6.934399  29.27691       4.012394  25.77715       4.856854  36.79969       7.120751  92.72616 8.758031 110.7196 10.75363 -17.99346      13.86880 
1 1 1 7   7  11 o 460.4869 14.42299  645.6005       39.52980  723.6514       56.26920  569.5457       55.54501  488.4176 19.26341 432.5562 21.47120 55.86139       28.84599 
1 1 1 7   7  12 o 402.1448 12.74297  489.7259       30.60677  472.1022       41.97881  509.7265       44.72014  394.5107 17.79201 409.7790 18.24766 -15.26828      25.48593 
1 1 1 7   7  13 o 206.4792 9.120790  128.3268       11.22781  125.2519       15.21110  132.0075       16.64228  203.8252 12.47833 209.1331 13.30589 -5.307892      18.24158 
1 1 1 7   7  14 o 263.1322 9.616838  210.1300       15.06435  219.2170       20.63407  199.7586       22.04420  269.4121 12.80624 256.8523 14.35042 12.55984       19.23368 
1 1 1 7   7  15 o 154.4246 8.870286  73.41669       8.037354  60.07552       11.73640  85.19930       11.02957  140.7711 13.94039 168.0780 10.97239 -27.30682      17.74057 
1 1 1 7   7  16 o 99.87708 7.149671  28.76844       3.987669  33.75852       7.280604  26.62996       4.766135  105.6671 11.52077 94.08706 8.470131 11.58002       14.29934 
1 1 1 7   7  17 o 129.8673 7.368164  51.22611       5.620102  49.59029       8.740910  52.37895       7.337951  127.9516 11.42259 131.7831 9.310411 -3.831497      14.73633 
1 1 1 7   7  18 o 41.76601 12.90703  5.314229       3.550045  0.000000       0.000000  5.314229       3.550045  ?        ?        41.76601 12.90703 ?              ?        
1 1 1 7   7  19 o 186.4442 10.70886  105.5945       11.94094  0.000000       0.000000  105.5945       11.94094  ?        ?        186.4442 10.70886 ?              ?        
1 1 1 7   7  20 o 178.8966 11.73821  99.40162       10.18850  99.07625       11.46657  100.6219       22.20683  180.4149 10.62710 177.3783 20.93340 3.036530       23.47642 
1 1 1 7   7  21 o 203.8041 13.42249  133.2542       12.20574  133.9083       13.43962  130.1750       29.16154  209.4608 10.72848 198.1474 24.60797 11.31337       26.84497 
1 1 1 7   7  22 o 227.4044 7.728579  158.8202       10.47977  168.3751       14.60253  148.6724       15.04880  234.7304 10.40190 220.0785 11.43347 14.65192       15.45716 
1 1 1 7   7  23 f 154.4257 9.154636  79.19907       7.753688  57.73414       12.69020  91.98592       9.794562  135.2116 15.69308 173.6398 9.431688 -38.42824      18.30927 
1 1 1 7   7  24 o 98.41257 7.281955  28.51407       4.135966  34.45114       7.045707  25.39256       5.108824  105.6842 11.14726 91.14091 9.372625 14.54332       14.56391 
1 1 1 7   7  25 o 154.2630 7.938711  72.96665       7.283504  67.20016       9.695711  80.43564       11.03454  147.4410 10.99550 161.0849 11.45389 -13.64389      15.87742 
1 1 1 7   7  26 o 70.74828 12.87870  17.01436       5.393919  17.33912       8.634173  16.80649       6.907745  70.76203 19.68454 70.73451 16.61212 0.2751923E-01  25.75740 
1 1 1 7   7  27 o 40.16689 10.29833  4.256404       3.183476  6.232419       4.950754  2.863335       4.156831  44.86873 15.34443 35.46506 13.73938 9.403671       20.59666 
1 1 1 7   7  28 o 40.60632 10.72626  4.570927       3.502372  4.470167       4.921232  4.674340       4.985599  40.32647 15.10895 40.88617 15.22926 -0.5597000     21.45253 
1 1 1 7   7  29 o 41.15910 16.92635  3.573323       6.700036  0.000000       0.000000  3.573323       6.700036  ?        ?        41.15910 16.92635 ?              ?        
1 1 1 7   7  30 o 68.11760 10.64461  19.67239       4.832094  4.494444       8.144401  27.91749       6.002755  43.49917 18.33273 92.73602 10.82320 -49.23685      21.28921 
1 1 1 7   7  31 o 63.47590 20.66681  18.04005       8.999103  18.04005       8.999103  0.000000       0.000000  63.47590 20.66681 ?        ?        ?              ?        
1 1 1 7   8  0  o 406.2627 12.94857  501.5193       30.95720  611.3408       44.17867  395.5736       43.39211  450.6349 16.39236 361.8905 20.04875 88.74448       25.89714 
1 1 1 7   8  1  o 360.9781 11.76236  393.4265       25.24531  342.4918       35.49331  445.5786       35.91494  337.1176 17.60430 384.8386 15.60452 -47.72095      23.52472 
1 1 1 7   8  2  o 305.0868 10.35095  279.7552       18.88300  287.0921       26.95456  272.6843       26.46146  309.0197 14.58478 301.1539 14.69194 7.865814       20.70190 
1 1 1 7   8  3  o 344.6324 15.89006  357.4655       32.75126  0.000000       0.000000  357.4655       32.75126  ?        ?        344.6324 15.89006 ?              ?        
1 1 1 7   8  4  o 871.1127 36.62141  2349.280       190.7901  0.000000       0.000000  2349.280       190.7901  ?        ?        871.1127 36.62141 ?              ?        
1 1 1 7   8  5  o 466.5285 20.56949  658.3912       57.39156  658.3912       57.39156  0.000000       0.000000  466.5285 20.56949 ?        ?        ?              ?        
1 1 1 7   8  6  o 432.5331 19.31246  565.5537       49.95781  565.5537       49.95781  0.000000       0.000000  432.5331 19.31246 ?        ?        ?              ?        
1 1 1 7   8  7  o 307.6096 9.833873  285.4197       18.02061  294.1295       24.65439  275.4286       26.40561  312.7572 13.18077 302.4620 14.59752 10.29520       19.66775 
1 1 1 7   8  8  o 111.0353 7.107822  36.77328       4.587607  36.05804       5.811514  37.95597       7.473137  109.6561 8.861563 112.4146 11.11563 -2.758484      14.21564 
1 1 1 7   8  9  o 252.6815 9.274558  191.7482       13.98017  173.4563       19.28503  212.0073       20.29556  239.9710 13.43740 265.3920 12.78695 -25.42093      18.54912 
1 1 1 7   8  10 o 248.3837 8.997888  185.5758       13.33231  182.1182       18.14565  189.6320       19.65402  245.9282 12.33724 250.8392 13.10116 -4.910995      17.99578 
1 1 1 7   8  11 o 384.2585 11.75954  447.5007       26.98021  441.5994       37.00430  454.1984       39.42190  381.6918 16.21037 386.8251 17.04027 -5.133301      23.51908 
1 1 1 7   8  12 o 164.2720 7.709957  81.42730       7.512631  82.62666       10.04644  79.90585       11.31532  165.7249 10.13626 162.8192 11.62023 2.905701       15.41991 
1 1 1 7   8  13 o 277.0521 10.39341  234.5586       17.09108  257.0860       23.61878  209.7965       24.76264  291.4161 13.55182 262.6880 15.76197 28.72812       20.78681 
1 1 1 7   8  14 o 226.0773 8.927038  154.7517       12.02876  155.1031       16.36218  154.3385       17.74422  226.4727 12.08034 225.6819 13.14662 0.7908173      17.85408 
1 1 1 7   8  15 o 37.28778 10.25323  0.2051712      3.625808  -4.243519      4.723233  6.588253       5.657681  26.44485 12.30584 48.13072 16.40370 -21.68587      20.50647 
1 1 1 7   8  16 o 174.7890 11.99698  92.74812       12.54100  0.000000       0.000000  92.74812       12.54100  ?        ?        174.7890 11.99698 ?              ?        
1 1 1 7   8  17 o 223.0403 8.807453  151.7619       11.64333  152.7750       15.50224  150.4507       17.63559  224.1855 11.56220 221.8952 13.28911 2.290314       17.61491 
1 1 1 7   8  18 o 87.55765 13.33361  23.50707       6.982134  23.50707       6.982134  0.000000       0.000000  87.55765 13.33361 ?        ?        ?              ?        
1 1 1 7   8  19 o 146.9091 7.391892  64.82306       6.406386  70.76730       10.07819  60.79250       8.298829  152.3335 11.06218 141.4846 9.807566 10.84891       14.78378 
1 1 1 7   8  20 o 130.4243 13.38923  56.15144       7.165339  52.64278       17.92901  56.81836       7.816727  124.1384 25.01367 136.7103 9.560430 -12.57192      26.77845 
1 1 1 7   8  21 o 148.6217 9.145882  69.80846       7.925803  55.00596       11.56807  82.90485       10.88101  132.7797 14.56742 164.4637 11.06249 -31.68398      18.29176 
1 1 1 7   8  22 o 135.7967 10.67416  57.95330       8.463440  57.75726       10.86618  58.25564       13.49456  136.2416 13.33585 135.3518 16.67050 0.8898621      21.34831 
1 1 1 7   8  23 o 126.7570 7.197470  49.97257       5.376752  42.50818       7.851680  56.56375       7.378143  117.3860 11.18407 136.1280 9.062610 -18.74197      14.39494 
1 1 1 7   8  24 o 70.21617 9.715492  17.20177       3.667634  12.10138       6.421543  19.67106       4.468099  60.28654 17.04901 80.14579 9.321713 -19.85925      19.43098 
1 1 1 7   8  25 o 102.8164 10.24024  33.80901       6.190821  32.60621       9.549117  34.68112       8.131123  100.6062 15.87056 105.0266 12.94509 -4.420380      20.48048 
1 1 1 7   8  26 o 69.87459 11.97250  17.69328       5.195268  10.04425       8.509511  22.23863       6.559706  56.01318 20.04468 83.73600 13.09863 -27.72282      23.94501 
1 1 1 7   8  27 o 99.65143 13.36976  31.95291       7.968073  0.000000       0.000000  31.95291       7.968073  ?        ?        99.65143 13.36976 ?              ?        
1 1 1 7   8  28 o 112.2021 12.34911  47.48005       7.295114  29.43865       11.34992  60.17997       9.522658  87.36407 21.79459 137.0402 11.61887 -49.67616      24.69822 
1 1 1 7   8  29 o 46.70000 14.93978  7.631602       4.716735  7.631602       4.716735  0.000000       0.000000  46.70000 14.93978 ?        ?        ?              ?        
1 1 1 7   8  30 o 71.74086 11.54949  21.81144       4.382263  14.68342       9.358711  23.81328       4.959592  57.76790 20.97518 85.71382 9.674952 -27.94592      23.09898 
1 1 1 7   8  31 o 60.06192 11.17400  12.80492       3.385586  17.27054       7.970181  11.82174       3.739757  61.82697 19.37791 58.29687 11.13236 3.530098       22.34799 
1 1 1 7   9  0  f 371.7506 16.84659  417.0137       37.45502  0.000000       0.000000  417.0137       37.45502  ?        ?        371.7506 16.84659 ?              ?        
1 1 1 7   9  1  o 432.4326 19.04412  565.7497       49.25219  0.000000       0.000000  565.7497       49.25219  ?        ?        432.4326 19.04412 ?              ?        
1 1 1 7   9  2  o 419.1322 18.77547  531.4791       47.06392  531.4791       47.06392  0.000000       0.000000  419.1322 18.77547 ?        ?        ?              ?        
1 1 1 7   9  3  o 129.2822 11.31037  50.20112       8.745041  50.20112       8.745041  0.000000       0.000000  129.2822 11.31037 ?        ?        ?              ?        
1 1 1 7   9  4  o 466.8348 14.47792  661.6102       40.41951  671.5190       57.41321  651.8730       56.91371  470.3219 20.41128 463.3477 20.53826 6.974243       28.95584 
1 1 1 7   9  5  o 677.4156 20.49654  1417.392       83.02071  1388.243       117.6437  1446.309       117.1757  670.2052 29.35044 684.6260 28.61790 -14.42084      40.99308 
1 1 1 7   9  6  o 65.10451 11.00360  13.32403       4.206412  13.10119       6.337408  13.49951       5.623842  64.59203 16.38120 65.61700 14.69603 -1.024971      22.00721 
1 1 1 7   9  7  o 413.8036 13.17056  520.1034       32.58123  540.7636       46.40169  500.0118       45.75867  421.9910 18.38588 405.6161 18.86305 16.37485       26.34113 
1 1 1 7   9  8  o 202.1736 7.669919  120.5000       9.172075  106.6633       11.94308  140.3948       14.32083  188.3333 10.60335 216.0140 11.08511 -27.68073      15.33984 
1 1 1 7   9  9  o 256.2797 8.336184  197.2944       12.74915  188.9399       17.34719  207.1072       18.80040  250.4328 11.58222 262.1266 11.99250 -11.69380      16.67237 
1 1 1 7   9  10 o 234.5103 8.389573  162.3249       11.62298  133.0384       15.29880  202.3052       17.87499  209.9728 12.18282 259.0479 11.53770 -49.07506      16.77915 
1 1 1 7   9  11 o 119.9251 7.967856  43.42282       5.598222  43.59235       7.234259  43.16975       8.838779  120.3227 10.05310 119.5275 12.36455 0.7952805      15.93571 
1 1 1 7   9  12 o 283.0089 10.33546  243.8321       17.46434  233.5672       25.05653  253.5303       24.35503  277.0456 15.12249 288.9723 14.09244 -11.92667      20.67091 
1 1 1 7   9  13 o 296.4460 10.63519  268.1872       18.83913  263.0696       27.04488  273.0112       26.25766  293.5553 15.40455 299.3368 14.66728 -5.781555      21.27038 
1 1 1 7   9  14 o 253.1397 13.51854  195.1715       20.46615  0.000000       0.000000  195.1715       20.46615  ?        ?        253.1397 13.51854 ?              ?        
1 1 1 7   9  15 o 105.5337 9.399274  33.64856       5.932418  33.64856       5.932418  0.000000       0.000000  105.5337 9.399274 ?        ?        ?              ?        
1 1 1 7   9  16 o 163.9660 10.46983  81.57561       10.26690  81.57561       10.26690  0.000000       0.000000  163.9660 10.46983 ?        ?        ?              ?        
1 1 1 7   9  17 o 201.2582 8.242034  123.8654       9.851375  142.4126       14.08649  106.1104       13.78238  216.2936 10.88962 186.2228 12.37500 30.07083       16.48407 
1 1 1 7   9  18 f 100.6625 8.687083  30.84338       5.199752  26.60788       7.054013  35.88336       7.694822  93.07027 12.67299 108.2548 11.88516 -15.18453      17.37417 
1 1 1 7   9  19 o 36.56739 10.55937  -0.2004051     3.995333  5.341764       5.855692  -5.027742      5.465025  45.10531 16.55881 28.02948 13.10753 17.07583       21.11875 
1 1 1 7   9  20 o 54.03127 11.42934  9.096531       4.320747  3.819255       6.268377  13.87359       5.963904  42.80849 16.79160 65.25405 15.51004 -22.44556      22.85868 
1 1 1 7   9  21 o 142.8195 11.81045  62.97734       10.08789  0.000000       0.000000  62.97734       10.08789  ?        ?        142.8195 11.81045 ?              ?        
1 1 1 7   9  22 o 61.74682 11.79014  12.54917       4.474746  14.60111       6.508360  10.70965       6.162304  66.36356 16.47467 57.13008 16.87054 9.233479       23.58028 
1 1 1 7   9  23 o 44.10849 17.06456  4.615075       6.405589  4.615075       6.405589  0.000000       0.000000  44.10849 17.06456 ?        ?        ?              ?        
1 1 1 7   9  24 o 161.0013 9.249035  81.99527       8.836334  77.77847       13.11146  85.50430       11.96061  156.6022 13.99931 165.4004 12.09123 -8.798141      18.49807 
1 1 1 7   9  25 o 39.47432 15.57917  3.395067       5.426948  0.000000       0.000000  3.395067       5.426948  ?        ?        39.47432 15.57917 ?              ?        
1 1 1 7   9  26 o 91.01326 12.51855  26.41543       6.814047  26.41543       6.814047  0.000000       0.000000  91.01326 12.51855 ?        ?        ?              ?        
1 1 1 7   9  27 o 114.5656 15.85911  44.42399       10.86624  44.42399       10.86624  0.000000       0.000000  114.5656 15.85911 ?        ?        ?              ?        
1 1 1 7   9  28 o 43.52927 11.35260  5.979901       4.012342  8.049266       5.483570  3.595296       5.886446  47.88327 16.15014 39.17526 15.95929 8.708012       22.70520 
1 1 1 7   9  29 o 42.68499 10.74410  5.847974       3.485383  3.573422       4.523386  9.171756       5.468043  35.99966 14.21834 49.37033 16.11152 -13.37067      21.48819 
1 1 1 7   9  30 o 26.03996 8.622916  -3.089815      3.426210  -0.9497100     4.439276  -6.242640      5.388210  27.40249 12.44560 24.67742 11.93842 2.725075       17.24583 
1 1 1 7   10 0  o 427.6703 19.18214  556.5148       49.06281  556.5148       49.06281  0.000000       0.000000  427.6703 19.18214 ?        ?        ?              ?        
1 1 1 7   10 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 7   10 2  o 79.95261 9.857721  20.82475       4.396502  12.73055       6.450985  27.84508       6.007829  63.66431 16.72572 96.24090 10.43786 -32.57658      19.71544 
1 1 1 7   10 3  o 104.3833 12.25804  32.82975       7.652407  32.82975       7.652407  0.000000       0.000000  104.3833 12.25804 ?        ?        ?              ?        
1 1 1 7   10 4  o 166.5481 8.123432  83.49243       8.076421  84.04356       11.80356  83.00726       11.07480  167.0313 11.81596 166.0649 11.15095 0.9664459      16.24686 
1 1 1 7   10 5  o 270.2556 9.534049  219.8851       15.37971  232.4703       22.63299  209.0883       20.96326  277.3837 13.64315 263.1274 13.32129 14.25623       19.06810 
1 1 1 7   10 6  o 438.3121 13.87894  587.5464       36.38004  592.0988       51.77594  583.1072       51.12846  439.9642 19.67725 436.6599 19.57821 3.304291       27.75789 
1 1 1 7   10 7  o 251.6002 9.222978  189.7357       13.80927  217.9574       20.53617  166.4418       18.65726  268.5883 12.78457 234.6121 13.29692 33.97623       18.44596 
1 1 1 7   10 8  o 272.9578 9.988153  226.2570       16.16143  189.2038       22.51333  265.6533       23.21421  249.5986 15.08173 296.3169 13.09939 -46.71826      19.97631 
1 1 1 7   10 9  o 128.6634 6.972208  49.92755       5.343315  50.62545       7.267119  49.10620       7.883656  129.6886 9.369452 127.6381 10.32764 2.050461       13.94442 
1 1 1 7   10 10 o 332.0455 11.56123  337.4900       22.89487  344.3633       31.43443  329.7243       33.41248  335.9555 15.64507 328.1355 17.02587 7.820007       23.12247 
1 1 1 7   10 11 f 274.4336 18.00481  220.1983       21.99422  268.4685       55.79499  211.3176       23.93209  285.8423 32.63791 263.0248 15.21380 22.81754       36.00962 
1 1 1 7   10 12 o 242.8525 15.67432  198.7654       17.01040  163.9748       38.83263  207.0262       18.92245  224.5777 28.91239 261.1274 12.11654 -36.54976      31.34863 
1 1 1 7   10 13 o 157.0541 10.00600  74.63033       9.398450  74.63033       9.398450  0.000000       0.000000  157.0541 10.00600 ?        ?        ?              ?        
1 1 1 7   10 14 o 198.6322 11.99578  120.2379       14.25031  120.2379       14.25031  0.000000       0.000000  198.6322 11.99578 ?        ?        ?              ?        
1 1 1 7   10 15 o 96.06269 8.208903  28.11124       4.392780  28.04908       5.322558  28.24402       7.779312  96.24095 9.247284 95.88443 13.56584 0.3565216      16.41781 
1 1 1 7   10 16 o 44.57470 10.03529  5.960124       2.905228  5.807325       3.575761  6.256894       4.983310  43.17410 12.87552 45.97529 15.39639 -2.801189      20.07057 
1 1 1 7   10 17 o 50.36021 10.10866  7.486835       3.292961  4.402862       4.311331  11.80520       5.101710  40.16280 14.27878 60.55761 14.31281 -20.39481      20.21732 
1 1 1 7   10 18 o 87.57995 8.841837  23.41729       4.584449  19.20038       6.185266  28.55799       6.829244  78.78127 13.12771 96.37862 11.84801 -17.59735      17.68367 
1 1 1 7   10 19 o 69.55408 17.85887  16.04709       7.467171  16.04709       7.467171  0.000000       0.000000  69.55408 17.85887 ?        ?        ?              ?        
1 1 1 7   10 20 o 177.6792 8.140790  96.73028       8.575208  116.0661       12.66963  80.38444       11.64892  194.2317 10.90680 161.1266 12.08849 33.10510       16.28158 
1 1 1 7   10 21 o 100.9383 9.730726  32.10874       5.844634  30.47006       8.553026  33.54425       8.005259  98.22590 14.55953 103.6508 12.91387 -5.424881      19.46145 
1 1 1 7   10 22 o 129.8158 13.45161  54.16740       8.317890  59.55064       17.94689  52.69470       9.386959  129.5739 24.04457 130.0578 12.06819 -0.4838867     26.90321 
1 1 1 7   10 23 o 53.40873 15.68978  9.420150       5.342174  0.000000       0.000000  9.420150       5.342174  ?        ?        53.40873 15.68978 ?              ?        
1 1 1 7   10 24 o 142.2500 13.86645  64.75927       11.79679  64.75927       11.79679  0.000000       0.000000  142.2500 13.86645 ?        ?        ?              ?        
1 1 1 7   10 25 o 89.31989 17.79857  27.77407       9.173972  27.77407       9.173972  0.000000       0.000000  89.31989 17.79857 ?        ?        ?              ?        
1 1 1 7   10 26 o 35.67839 10.70497  1.433220       3.971160  1.700039       5.677585  1.177659       5.556508  36.23426 15.29068 35.12253 14.98602 1.111725       21.40994 
1 1 1 7   10 27 o 69.93420 11.27412  17.66299       4.623657  15.51545       6.516477  19.84026       6.561432  64.95995 16.68550 74.90845 15.16631 -9.948494      22.54823 
1 1 1 7   10 28 o 95.85387 9.099654  31.48387       5.201782  30.97566       7.586900  31.93470       7.145763  94.60246 13.40960 97.10528 12.30437 -2.502823      18.19931 
1 1 1 7   10 29 o 88.24495 10.47123  28.63500       5.237473  20.17269       7.071342  38.91867       7.795274  70.84000 16.92278 105.6499 12.33718 -34.80991      20.94246 
1 1 1 7   11 0  o 216.1493 8.668788  141.0395       11.19641  143.1798       16.22536  139.0939       15.46987  217.6773 12.46336 214.6213 12.05223 3.055984       17.33758 
1 1 1 7   11 1  o 101.8701 8.296305  30.97934       5.007459  37.61449       7.484548  25.60270       6.737457  111.6784 11.20599 92.06193 12.23685 19.61645       16.59261 
1 1 1 7   11 2  o 158.4713 10.87024  75.71179       10.30235  0.000000       0.000000  75.71179       10.30235  ?        ?        158.4713 10.87024 ?              ?        
1 1 1 7   11 3  o 110.4417 8.494433  37.32653       5.534945  32.64560       8.169866  41.29771       7.525024  103.8464 13.15458 117.0369 10.75075 -13.19048      16.98887 
1 1 1 7   11 4  o 268.9074 14.04810  219.3928       22.59263  219.3928       22.59263  0.000000       0.000000  268.9074 14.04810 ?        ?        ?              ?        
1 1 1 7   11 5  o 163.2952 7.856813  79.38843       7.591018  87.98141       11.82316  73.36195       9.901336  170.6411 11.58520 155.9493 10.61608 14.69183       15.71363 
1 1 1 7   11 6  o 170.0868 8.309139  86.93466       8.413668  99.51768       12.41291  76.24018       11.44356  181.4499 11.43854 158.7236 12.05516 22.72629       16.61828 
1 1 1 7   11 7  o 360.0434 11.98993  397.5345       25.80979  395.1704       36.89196  399.8009       36.12136  358.8717 17.18882 361.2151 16.72060 -2.343445      23.97987 
1 1 1 7   11 8  o 303.4825 10.73671  281.9670       19.45290  268.4862       27.85337  294.8040       27.18009  296.1506 15.72602 310.8143 14.62189 -14.66370      21.47342 
1 1 1 7   11 9  o 238.0272 12.91569  172.3791       18.38614  0.000000       0.000000  172.3791       18.38614  ?        ?        238.0272 12.91569 ?              ?        
1 1 1 7   11 10 o 132.5068 8.492822  53.20816       6.709505  55.42110       9.960798  51.37014       9.077888  134.9607 12.34072 130.0529 11.67128 4.907761       16.98564 
1 1 1 7   11 11 o 379.2739 18.16152  448.1319       41.19566  448.1319       41.19566  0.000000       0.000000  379.2739 18.16152 ?        ?        ?              ?        
1 1 1 7   11 12 o 110.2307 10.28585  40.13459       6.108408  24.79829       8.956656  53.47066       8.352176  87.76058 17.67599 132.7008 10.52397 -44.94025      20.57170 
1 1 1 7   11 13 o 193.2715 8.907235  114.5592       10.26801  112.0164       14.97834  116.8136       14.10344  191.0560 13.10861 195.4871 12.06315 -4.431076      17.81447 
1 1 1 7   11 14 o 120.0227 8.888622  43.97190       6.359066  47.11633       9.478399  41.39808       8.575406  123.8478 12.79677 116.1976 12.33989 7.650200       17.77724 
1 1 1 7   11 15 o 82.53278 11.03299  21.69068       5.188750  23.11292       8.055311  20.68209       6.783502  84.56567 16.51976 80.49987 14.62890 4.065804       22.06598 
1 1 1 7   11 16 o 68.41739 11.22400  15.18729       4.530873  18.33960       6.545794  12.28777       6.277846  75.44967 15.03424 61.38512 16.66987 14.06455       22.44800 
1 1 1 7   11 17 o 77.51635 11.17183  21.08574       5.085500  10.09137       7.690507  29.62919       6.779328  56.89880 19.12623 98.13390 11.55105 -41.23510      22.34367 
1 1 1 7   11 18 o 172.9019 9.376148  95.50616       9.409849  74.19997       13.82989  113.8721       12.84022  153.4675 15.06801 192.3362 11.16260 -38.86868      18.75230 
1 1 1 7   11 19 f 141.5364 8.285027  62.50171       6.949896  67.66431       9.505406  56.57187       10.18726  148.2585 10.72025 134.8143 12.63499 13.44411       16.57005 
1 1 1 7   11 20 o 160.2167 9.235046  81.49202       8.683920  72.79147       13.13328  88.25104       11.57553  151.6852 14.47717 168.7483 11.46978 -17.06310      18.47009 
1 1 1 7   11 21 o 127.1337 16.39820  58.61562       8.336873  53.28914       21.81441  59.52664       9.021703  115.6183 30.93915 138.6491 10.87991 -23.03075      32.79640 
1 1 1 7   11 22 o 134.8882 12.74519  57.37114       10.28174  57.37114       10.28174  0.000000       0.000000  134.8882 12.74519 ?        ?        ?              ?        
1 1 1 7   11 23 o 170.0921 12.41032  91.67646       12.62448  0.000000       0.000000  91.67646       12.62448  ?        ?        170.0921 12.41032 ?              ?        
1 1 1 7   11 24 o 95.92790 11.04856  31.51590       6.004956  27.07878       9.134007  34.89353       7.969237  87.70471 18.01654 104.1511 12.79401 -16.44637      22.09711 
1 1 1 7   11 25 o 44.37480 12.14360  5.690250       4.686484  1.405647       8.260619  7.723830       5.690992  40.93813 17.86980 47.81146 16.44804 -6.873329      24.28720 
1 1 1 7   11 26 o 61.07682 12.54906  14.80433       5.055501  10.20551       8.215728  17.60683       6.413507  52.39987 19.54353 69.75377 15.74692 -17.35390      25.09811 
1 1 1 7   11 27 o 31.43639 10.02268  -1.217422      4.146966  -5.534832      6.427521  1.861401       5.427804  28.44359 13.56984 34.42919 14.75384 -5.985600      20.04536 
1 1 1 7   11 28 o 84.70694 10.51247  26.90122       5.081622  19.51282       7.010035  35.08339       7.376997  69.26067 17.04011 100.1532 12.31597 -30.89252      21.02495 
1 1 1 7   12 0  o 293.8299 10.39158  264.3061       18.20728  250.3010       26.28675  277.2209       25.24291  286.0457 15.36580 301.6140 13.99399 -15.56833      20.78316 
1 1 1 7   12 1  o 169.3449 8.199718  87.18259       8.268389  82.96094       12.08475  90.89831       11.33752  165.3554 12.22005 173.3344 10.93672 -7.978973      16.39944 
1 1 1 7   12 2  o 132.7801 8.053939  53.23008       6.372127  55.36328       9.497184  51.48353       8.593523  135.1369 11.75100 130.4233 11.01716 4.713516       16.10788 
1 1 1 7   12 3  o 173.3796 8.317594  91.31449       8.589063  89.41657       12.65920  92.93346       11.69192  171.5862 12.33609 175.1730 11.16021 -3.586761      16.63519 
1 1 1 7   12 4  o 155.3622 8.114027  72.77647       7.515620  78.59988       11.18160  67.97758       10.15045  160.9728 11.61462 149.7516 11.33359 11.22115       16.22805 
1 1 1 7   12 5  o 111.8736 12.92840  38.12418       8.650045  38.12418       8.650045  0.000000       0.000000  111.8736 12.92840 ?        ?        ?              ?        
1 1 1 7   12 6  o 97.71167 10.97182  28.95511       6.411676  0.000000       0.000000  28.95511       6.411676  ?        ?        97.71167 10.97182 ?              ?        
1 1 1 7   12 7  o 64.66218 15.24125  13.36090       5.797748  0.000000       0.000000  13.36090       5.797748  ?        ?        64.66218 15.24125 ?              ?        
1 1 1 7   12 8  o 158.0797 11.10371  75.95540       10.49761  75.95540       10.49761  0.000000       0.000000  158.0797 11.10371 ?        ?        ?              ?        
1 1 1 7   12 9  o 103.0979 13.70284  32.63734       8.449025  32.63734       8.449025  0.000000       0.000000  103.0979 13.70284 ?        ?        ?              ?        
1 1 1 7   12 10 o 60.76617 11.42011  11.08590       4.143515  15.66470       6.897510  8.500572       5.182925  69.56828 16.77363 51.96406 15.50230 17.60423       22.84022 
1 1 1 7   12 11 o 176.6108 7.671724  94.89843       8.072798  93.15865       10.91098  97.00278       11.99986  174.9527 10.42790 178.2688 11.25524 -3.316086      15.34345 
1 1 1 7   12 12 o 144.7173 7.420966  62.98845       6.377773  56.54611       8.437389  71.57638       9.741611  136.2355 10.35551 153.1991 10.63233 -16.96364      14.84193 
1 1 1 7   12 13 o 68.96706 9.697709  16.01143       3.688032  18.18800       4.571537  11.95451       6.241285  77.27796 9.891457 60.65616 16.68357 16.62180       19.39542 
1 1 1 7   12 14 o 302.6795 10.74840  286.6788       19.43145  283.4760       26.74797  290.2580       28.27611  301.2018 14.84865 304.1572 15.54445 -2.955353      21.49679 
1 1 1 7   12 15 o 189.9713 7.957217  110.7491       9.018301  108.5463       12.28010  113.3278       13.28692  188.0752 10.91752 191.8673 11.57916 -3.792068      15.91443 
1 1 1 7   12 16 o 188.5491 8.711443  108.0689       9.729764  129.5187       14.94962  92.30606       12.81552  204.5288 12.22164 172.5694 12.41727 31.95938       17.42289 
1 1 1 7   12 17 o 165.1076 8.644255  84.93980       8.467794  72.68629       11.92508  97.40175       12.02609  152.6189 13.06493 177.5963 11.32256 -24.97740      17.28851 
1 1 1 7   12 18 o 141.5948 11.79498  62.23664       9.988282  0.000000       0.000000  62.23664       9.988282  ?        ?        141.5948 11.79498 ?              ?        
1 1 1 7   12 19 f 230.4226 12.64467  166.2253       17.42525  0.000000       0.000000  166.2253       17.42525  ?        ?        230.4226 12.64467 ?              ?        
1 1 1 7   12 20 o 58.29294 20.83595  10.86256       9.192028  10.86256       9.192028  0.000000       0.000000  58.29294 20.83595 ?        ?        ?              ?        
1 1 1 7   12 21 o 31.64949 10.14394  -0.7297834     3.271496  -4.481889      8.107368  0.000000       3.575521  35.61978 16.41668 27.67920 11.92018 7.940578       20.28788 
1 1 1 7   12 22 o 62.87653 13.59198  13.55454       5.294258  15.41000       9.537106  12.72808       6.365058  65.15824 21.27860 60.59481 16.91711 4.563427       27.18396 
1 1 1 7   12 23 o 70.74060 12.57494  20.06669       5.754047  8.743645       10.37789  25.09267       6.914133  53.66935 21.42862 87.81185 13.16553 -34.14250      25.14989 
1 1 1 7   12 24 o 40.17588 15.96073  4.172533       5.730894  0.000000       0.000000  4.172533       5.730894  ?        ?        40.17588 15.96073 ?              ?        
1 1 1 7   12 25 o 59.05852 13.68003  13.91121       5.289103  13.65108       10.46457  14.00047       6.129678  57.05657 21.88041 61.06047 16.42620 -4.003899      27.36005 
1 1 1 7   12 26 f 58.18098 13.20947  14.43533       5.107959  13.21147       9.636528  14.91356       6.023829  54.29579 20.95137 62.06617 16.09348 -7.770378      26.41893 
1 1 1 7   12 27 o 41.13192 12.30200  3.673466       4.727527  11.83326       9.074860  0.6341920      5.538414  50.32832 20.05596 31.93552 14.25184 18.39280       24.60399 
1 1 1 7   13 0  o 85.00424 9.506244  23.84799       4.335692  18.41955       7.211316  26.92118       5.425905  75.72852 16.39738 94.27995 9.622911 -18.55143      19.01249 
1 1 1 7   13 1  o 114.7117 8.186007  40.47989       5.477967  38.13717       8.616631  42.06902       7.096729  111.6432 12.90502 117.7801 10.07488 -6.136887      16.37201 
1 1 1 7   13 2  o 105.8072 8.038596  32.74881       4.984507  41.86961       8.063619  27.10848       6.341111  117.2392 11.50034 94.37521 11.23469 22.86402       16.07719 
1 1 1 7   13 3  o 168.1049 8.062162  84.66477       8.036127  100.8284       12.26488  72.50564       10.63764  181.9672 11.27000 154.2425 11.53174 27.72467       16.12432 
1 1 1 7   13 4  o 114.2820 10.34870  39.67385       7.073106  0.000000       0.000000  39.67385       7.073106  ?        ?        114.2820 10.34870 ?              ?        
1 1 1 7   13 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 7   13 6  o 134.7371 12.54594  55.64259       10.10966  55.64259       10.10966  0.000000       0.000000  134.7371 12.54594 ?        ?        ?              ?        
1 1 1 7   13 7  o 157.3040 8.219303  76.33319       7.573253  71.91051       11.76957  79.45827       9.893478  152.9937 12.86295 161.6142 10.23583 -8.620483      16.43861 
1 1 1 7   13 8  o 35.62791 10.61887  0.7220402      3.821272  1.097784       5.888254  0.4486567      5.022582  37.41902 15.66922 33.83681 14.33585 3.582214       21.23773 
1 1 1 7   13 9  o 191.4120 8.751153  112.1852       9.996960  119.5933       14.73048  105.8599       13.61141  197.1993 12.49009 185.6248 12.26085 11.57443       17.50231 
1 1 1 7   13 10 o 69.65974 10.89600  15.71224       4.419026  15.51844       6.222869  15.90938       6.276369  69.21491 15.42703 70.10458 15.39150 -0.8896637     21.79201 
1 1 1 7   13 11 f 124.0537 8.698934  46.66021       6.397007  55.92707       9.745744  39.64521       8.479348  134.7609 12.09218 113.3464 12.50859 21.41454       17.39787 
1 1 1 7   13 12 o 165.0827 7.590817  83.16518       7.467838  79.42429       10.06538  87.74597       11.13815  161.0773 10.44839 169.0881 11.01422 -8.010773      15.18163 
1 1 1 7   13 13 o 106.1062 7.537656  33.77405       4.703153  30.55835       6.022800  38.79933       7.529056  99.92368 10.07822 112.2887 11.21136 -12.36499      15.07531 
1 1 1 7   13 14 o 34.63322 9.733716  1.635379       3.264322  4.401820       4.117507  -3.045207      5.355793  39.55315 13.96564 29.71329 13.56252 9.839861       19.46743 
1 1 1 7   13 15 o 273.1976 9.820353  233.4246       16.00941  215.4645       21.85087  254.2384       23.52292  261.8401 13.95360 284.5551 13.82224 -22.71497      19.64071 
1 1 1 7   13 16 o 131.7527 11.69030  53.88017       9.211524  0.000000       0.000000  53.88017       9.211524  ?        ?        131.7527 11.69030 ?              ?        
1 1 1 7   13 17 o 245.5191 11.88221  187.8000       17.44732  187.8000       17.44732  0.000000       0.000000  245.5191 11.88221 ?        ?        ?              ?        
1 1 1 7   13 18 o 198.8228 13.80606  125.4862       16.41657  125.4862       16.41657  0.000000       0.000000  198.8228 13.80606 ?        ?        ?              ?        
1 1 1 7   13 19 o 152.7874 8.564512  71.70509       7.711804  84.44785       12.25086  63.34153       9.924999  163.4858 12.52969 142.0890 11.67948 21.39674       17.12902 
1 1 1 7   13 20 o 89.43614 8.388693  24.84099       4.267596  23.81468       5.238221  26.86683       7.359471  87.44628 10.01604 91.42599 13.45955 -3.979713      16.77739 
1 1 1 7   13 21 o 136.2171 8.771785  59.96787       7.069367  69.14198       9.974823  50.70951       10.02052  147.5528 11.30346 124.8814 13.41673 22.67141       17.54357 
1 1 1 7   13 22 f 74.30322 11.68496  19.78811       5.037722  18.51966       7.569658  20.79658       6.749502  71.12748 17.82913 77.47896 15.10877 -6.351479      23.36991 
1 1 1 7   13 23 o 53.47335 12.89642  10.35727       4.780060  12.69366       8.047459  9.083573       5.941824  56.95645 19.56113 49.99026 16.81167 6.966194       25.79283 
1 1 1 7   13 24 o 52.64115 12.48669  11.43037       5.114753  4.517473       8.927373  14.80832       6.240510  43.23358 18.72639 62.04872 16.52247 -18.81514      24.97338 
1 1 1 7   13 25 o 85.28430 15.28327  34.64055       7.052512  35.00096       16.61399  34.56133       7.789117  71.89489 27.56992 98.67371 13.19898 -26.77882      30.56655 
1 1 1 7   14 0  o 161.1626 6.465833  78.07225       5.999877  76.04958       7.487028  81.70256       10.03040  158.5805 7.894293 163.7447 10.24247 -5.164169      12.93167 
1 1 1 7   14 1  o 32.23455 8.134851  2.697893       2.077521  3.987225       2.594569  0.3942567      3.468086  36.03753 11.01729 28.43158 11.97174 7.605947       16.26970 
1 1 1 7   14 2  o 105.1271 9.893951  33.64315       6.220580  0.000000       0.000000  33.64315       6.220580  ?        ?        105.1271 9.893951 ?              ?        
1 1 1 7   14 3  f 46.46486 16.82951  5.852336       6.019492  5.852336       6.019492  0.000000       0.000000  46.46486 16.82951 ?        ?        ?              ?        
1 1 1 7   14 4  o 119.6214 7.992177  42.67563       5.638590  51.52827       8.910758  36.76363       7.281915  129.6463 11.49233 109.5964 11.10972 20.04990       15.98435 
1 1 1 7   14 5  o 120.8572 8.186226  44.19539       5.811362  48.11243       9.275335  41.66407       7.456298  124.9730 12.40986 116.7413 10.67954 8.231735       16.37245 
1 1 1 7   14 6  o 145.4940 10.49694  64.70974       9.133854  0.000000       0.000000  64.70974       9.133854  ?        ?        145.4940 10.49694 ?              ?        
1 1 1 7   14 7  o 132.5209 8.205032  53.39530       6.411322  57.51542       10.08212  50.59804       8.307368  136.5245 12.34795 128.5174 10.80825 8.007156       16.41006 
1 1 1 7   14 8  o 36.51960 10.42094  1.341142       3.252476  4.694931       6.085416  -0.9103450E-05 3.848232  44.04729 16.73453 28.99191 12.42334 15.05538       20.84188 
1 1 1 7   14 9  o 140.1251 7.833205  58.09805       6.358940  69.49289       10.70988  51.89379       7.902707  150.0323 11.93586 130.2179 10.14750 19.81447       15.66641 
1 1 1 7   14 10 o 93.41248 8.462708  23.13542       4.374417  39.77108       8.272850  16.67897       5.153852  113.3340 12.20531 73.49100 11.72604 39.84296       16.92542 
1 1 1 7   14 11 o 26.85223 8.876846  -3.755696      3.133180  -3.126706      5.888025  -4.004154      3.700618  31.32423 14.26778 22.38022 10.56523 8.944010       17.75369 
1 1 1 7   14 12 o 162.0780 8.715495  82.12746       8.330506  78.66475       12.71777  84.72970       11.02496  158.4950 13.41681 165.6609 11.12784 -7.165955      17.43099 
1 1 1 7   14 13 o 105.6953 9.584369  34.98732       5.416365  35.31316       10.25209  34.86116       6.379350  104.8795 16.34465 106.5111 10.01464 -1.631584      19.16874 
1 1 1 7   14 14 o 54.57018 12.24585  8.911820       4.428087  13.31993       7.315938  6.363272       5.562759  62.85638 18.33115 46.28396 16.24229 16.57242       24.49169 
1 1 1 7   14 15 o 239.0721 12.16238  178.7341       17.38977  178.7341       17.38977  0.000000       0.000000  239.0721 12.16238 ?        ?        ?              ?        
1 1 1 7   14 16 o 123.8820 7.900115  47.25544       5.794119  44.07103       7.580121  51.73104       8.986446  119.1545 10.63700 128.6095 11.68338 -9.454956      15.80023 
1 1 1 7   14 17 o 98.47916 9.870862  30.26905       5.733449  36.94702       9.043304  25.78068       7.413940  107.2485 14.09905 89.70985 13.81856 17.53861       19.74172 
1 1 1 7   14 18 o 100.2527 10.47681  33.50510       5.846946  22.40903       8.087998  45.65213       8.462360  80.42723 17.32626 120.0783 11.78368 -39.65102      20.95362 
1 1 1 7   14 19 o 60.11429 10.53574  11.18876       3.448539  9.557995       4.025712  15.68437       6.684067  53.46487 12.76624 66.76371 16.76397 -13.29884      21.07148 
1 1 1 7   14 20 o 125.0538 7.836033  49.12745       5.799629  43.34886       7.568547  57.34692       9.026572  116.4799 10.86463 133.6277 11.29484 -17.14777      15.67207 
1 1 1 7   14 21 o 93.92236 8.501082  26.92024       4.593975  20.03359       5.698781  39.70131       7.763572  77.86552 12.23744 109.9792 11.80333 -32.11369      17.00216 
1 1 1 7   14 22 o 27.40945 9.235397  -6.110852      4.240320  -9.652626      5.946730  -2.447438      6.047987  24.28202 11.91872 30.53688 14.11079 -6.254864      18.47079 
1 1 1 7   14 23 o 73.34040 11.16540  21.23359       4.943440  13.29168       7.121763  28.61820       6.867338  56.01094 18.39244 90.66986 12.66424 -34.65892      22.33080 
1 1 1 7   15 0  o 93.38100 7.792436  26.43956       4.351892  26.43956       4.351892  0.000000       0.000000  93.38100 7.792436 ?        ?        ?              ?        
1 1 1 7   15 1  o 69.50999 8.927497  14.71381       3.711276  14.71381       3.711276  0.000000       0.000000  69.50999 8.927497 ?        ?        ?              ?        
1 1 1 7   15 2  o 79.57306 7.663714  20.99825       3.269155  24.51095       4.164536  15.35797       5.277109  89.91113 7.744740 69.23499 13.22683 20.67613       15.32743 
1 1 1 7   15 3  o 48.30409 8.714631  7.641500       2.495480  8.303429       3.158754  6.542361       4.070394  51.11415 10.67737 45.49403 13.77581 5.620117       17.42926 
1 1 1 7   15 4  f 185.7654 8.448607  105.4546       9.326439  118.6303       14.19683  95.45122       12.37020  195.7598 12.12611 175.7710 11.76747 19.98874       16.89721 
1 1 1 7   15 5  o 131.8822 8.761577  56.26831       6.569067  44.00191       10.26433  64.77790       8.549208  118.2928 14.50861 145.4716 9.826559 -27.17875      17.52315 
1 1 1 7   15 6  o 77.24759 10.05638  18.17212       4.273471  22.99503       7.508070  15.86086       5.197539  84.07410 15.50325 70.42108 12.81298 13.65302       20.11276 
1 1 1 7   15 7  o 50.06709 14.34735  8.104624       4.517033  0.000000       0.000000  8.104624       4.517033  ?        ?        50.06709 14.34735 ?              ?        
1 1 1 7   15 8  o 131.6962 8.521618  54.10465       6.551568  52.69077       10.36984  55.04395       8.452120  129.6923 13.36938 133.7000 10.57031 -4.007706      17.04324 
1 1 1 7   15 9  o 100.5673 14.33248  31.95403       8.620343  31.95403       8.620343  0.000000       0.000000  100.5673 14.33248 ?        ?        ?              ?        
1 1 1 7   15 10 o 61.93504 11.09542  11.81005       3.876113  15.63499       7.035627  10.14318       4.644533  68.20818 17.23914 55.66191 13.97303 12.54627       22.19084 
1 1 1 7   15 11 o 92.15332 11.39987  26.37793       6.282856  0.000000       0.000000  26.37793       6.282856  ?        ?        92.15332 11.39987 ?              ?        
1 1 1 7   15 12 o 49.18427 18.35840  6.782855       7.252274  6.782855       7.252274  0.000000       0.000000  49.18427 18.35840 ?        ?        ?              ?        
1 1 1 7   15 13 f 60.54349 18.18726  12.47222       7.115530  12.47222       7.115530  0.000000       0.000000  60.54349 18.18726 ?        ?        ?              ?        
1 1 1 7   15 14 f 121.6901 7.961774  45.10844       5.715045  37.31601       7.438160  56.33809       8.929192  109.1365 11.39592 134.2438 11.12171 -25.10725      15.92355 
1 1 1 7   15 15 o 110.4454 8.622013  39.52619       5.526730  43.61388       7.278402  33.95975       8.493483  118.2468 10.29201 102.6440 13.83586 15.60283       17.24403 
1 1 1 7   15 16 o 80.33643 9.158879  19.83024       4.269176  17.04821       5.308412  24.92449       7.183291  73.07430 12.14657 87.59856 13.71135 -14.52425      18.31776 
1 1 1 7   15 17 o 63.58491 13.09496  14.76850       5.247603  14.46799       8.164554  14.98002       6.849826  62.53030 19.61513 64.63951 17.35393 -2.109211      26.18992 
1 1 1 7   15 18 o 55.22357 10.73493  11.37227       3.803576  13.86225       4.771133  7.030325       6.300361  64.00562 12.90945 46.44153 17.15521 17.56408       21.46987 
1 1 1 7   15 19 o 72.33829 12.53328  19.92121       5.236628  19.31546       8.838683  20.24885       6.500324  69.12843 20.14546 75.54816 14.91620 -6.419731      25.06656 
1 1 1 7   15 20 o 86.37604 9.123459  26.30954       4.339577  28.37201       5.527473  22.99580       7.006336  93.50964 9.883801 79.24244 15.33820 14.26720       18.24692 
1 1 1 7   15 21 o 41.66539 10.88441  6.208508       3.861003  1.701601       6.552085  8.606084       4.778883  35.77672 15.75751 47.55407 15.01941 -11.77735      21.76883 
1 1 1 7   16 0  o 74.73937 7.298093  16.51524       3.064111  11.45692       3.911638  24.54811       4.929364  59.93320 11.32809 89.54555 9.204508 -29.61235      14.59619 
1 1 1 7   16 1  o 136.1864 6.525269  56.58341       5.135667  55.98594       6.467314  57.60329       8.449702  135.6210 7.973531 136.7517 10.33147 -1.130707      13.05054 
1 1 1 7   16 2  o 41.26260 9.309374  5.090084       2.671260  3.202110       3.690164  7.168539       3.871845  35.42621 13.12059 47.09899 13.21014 -11.67278      18.61875 
1 1 1 7   16 3  o 94.65794 7.143765  28.42121       3.895737  31.91786       5.097939  23.51306       6.039860  102.3028 8.332218 87.01305 11.60636 15.28979       14.28753 
1 1 1 7   16 4  o 114.7928 6.786383  40.08174       4.554724  38.72436       5.814786  42.23689       7.326909  112.5858 8.635824 116.9997 10.47103 -4.413940      13.57277 
1 1 1 7   16 5  o 49.27946 9.433997  8.000320       2.864738  9.003005       3.806180  6.690070       4.350956  52.71100 12.29863 45.84792 14.30891 6.863079       18.86799 
1 1 1 7   16 6  o 59.01131 8.216456  10.64104       2.722718  8.970007       3.400205  13.62733       4.545459  52.87342 11.10605 65.14919 12.11182 -12.27576      16.43291 
1 1 1 7   16 7  o 92.27193 9.702561  28.07307       4.909512  24.38830       8.067491  30.24030       6.187068  85.66479 16.34306 98.87907 10.46247 -13.21429      19.40512 
1 1 1 7   16 8  o 59.45259 13.67215  11.61421       4.759864  0.000000       0.000000  11.61421       4.759864  ?        ?        59.45259 13.67215 ?              ?        
1 1 1 7   16 9  o 20.94295 10.14603  -6.171407      3.926137  0.000000       0.000000  -6.171407      3.926137  ?        ?        20.94295 10.14603 ?              ?        
1 1 1 7   16 10 o 40.30541 16.89354  2.080518       6.854453  2.080518       6.854453  0.000000       0.000000  40.30541 16.89354 ?        ?        ?              ?        
1 1 1 7   16 11 o 99.82028 10.01020  32.54859       5.838425  29.65984       8.990362  34.65536       7.677702  95.03500 15.81784 104.6056 12.27242 -9.570580      20.02040 
1 1 1 7   16 12 o 40.60534 11.64811  3.027875       4.368326  5.037077       6.816793  1.627904       5.690203  44.59535 17.50491 36.61532 15.37180 7.980034       23.29622 
1 1 1 7   16 13 o 118.2938 10.27607  47.49684       6.580279  29.35410       9.230015  66.24890       9.383730  91.70252 17.46752 144.8850 10.82943 -53.18250      20.55215 
1 1 1 7   16 14 o 84.84885 9.209279  22.92899       4.613026  20.21979       5.967682  26.95123       7.271427  78.96728 12.63608 90.73042 13.40048 -11.76315      18.41856 
1 1 1 7   16 15 o 50.03851 11.58894  8.734161       3.980050  8.417508       5.328673  9.133721       5.985733  49.16702 15.89522 50.91002 16.86879 -1.743000      23.17788 
1 1 1 7   16 16 o 49.56251 10.74610  8.438208       3.415577  7.213972       4.334556  10.44351       5.547551  45.55074 14.29268 53.57428 16.05098 -8.023548      21.49220 
1 1 1 7   16 17 o 64.25085 10.45913  15.09825       3.869346  15.69465       4.937053  14.14861       6.229886  67.42045 12.71035 61.08125 16.61388 6.339195       20.91827 
1 1 1 7   16 18 o 82.09607 9.405294  22.34862       4.392710  17.21017       5.529469  31.13930       7.232331  69.13011 13.85683 95.06202 12.72111 -25.93191      18.81059 
1 1 1 7   16 19 o 37.69506 10.30439  3.067523       3.588847  8.947843       5.528106  -1.216237      4.718332  47.53534 16.21470 27.85479 12.72028 19.68054       20.60878 
1 1 1 7   17 0  o 87.05960 7.242846  23.78427       3.711917  25.42679       4.953316  21.68041       5.605939  90.85728 9.115700 83.26192 11.25786 7.595360       14.48569 
1 1 1 7   17 1  o 31.12674 8.913719  1.297346       2.614046  2.828043       3.859475  0.000000       3.553134  34.65354 13.28826 27.59993 11.88444 7.053604       17.82744 
1 1 1 7   17 2  o 33.19611 9.326118  2.076202       2.770636  1.414358       3.789252  2.836541       4.061433  31.23920 12.77428 35.15303 13.59131 -3.913830      18.65224 
1 1 1 7   17 3  o 86.59679 7.358572  23.44014       3.753043  24.01941       4.940732  22.64994       5.770578  88.18740 9.367818 85.00617 11.35070 3.181229       14.71714 
1 1 1 7   17 4  o 44.61081 9.062035  6.372355       2.497507  7.145567       4.017603  5.885365       3.188433  46.65489 13.57805 42.56673 12.00493 4.088161       18.12407 
1 1 1 7   17 5  o 33.27208 9.035263  1.740195       2.855148  -2.668193      4.384817  4.985108       3.761951  26.45593 12.14861 40.08823 13.37741 -13.63230      18.07053 
1 1 1 7   17 6  o 101.7742 8.020731  32.64108       4.857207  36.80685       6.952406  28.66910       6.788774  108.3951 10.72455 95.15324 11.92948 13.24187       16.04146 
1 1 1 7   17 7  o 105.0869 8.893622  34.16031       5.589509  34.16031       5.589509  0.000000       0.000000  105.0869 8.893622 ?        ?        ?              ?        
1 1 1 7   17 8  o 80.60202 8.322601  20.02761       3.790549  18.76782       4.600198  22.69205       6.690057  77.47739 9.927851 83.72665 13.36041 -6.249260      16.64520 
1 1 1 7   17 9  f 67.55141 8.757041  15.12201       3.334123  15.86894       4.254249  13.93283       5.367926  71.10313 10.00433 63.99968 14.37555 7.103458       17.51408 
1 1 1 7   17 10 f 44.81201 10.29580  6.259236       2.980764  5.404753       3.587794  8.163285       5.355682  40.70591 13.03058 48.91811 15.94422 -8.212208      20.59160 
1 1 1 7   17 11 o 83.79140 17.84813  25.51533       8.670223  25.51533       8.670223  0.000000       0.000000  83.79140 17.84813 ?        ?        ?              ?        
1 1 1 7   17 12 o 56.05062 12.15095  10.59242       4.521492  16.79881       7.303208  6.734972       5.757633  66.95912 17.89472 45.14212 16.44268 21.81701       24.30191 
1 1 1 7   17 13 o 34.99953 10.80103  0.8177787      4.081309  2.332603       6.892900  0.000000       5.064526  38.62626 16.59131 31.37279 13.83392 7.253475       21.60206 
1 1 1 7   17 14 o 46.42883 11.81371  7.473831       4.042377  9.508986       6.805957  6.364563       5.024681  49.98081 17.92205 42.87683 15.39658 7.103977       23.62742 
1 1 1 7   17 15 o 37.66196 10.94714  3.755776       3.931412  3.232986       6.177590  4.111629       5.096726  37.69120 15.93003 37.63272 15.01977 0.5847549E-01  21.89428 
1 1 1 7   17 16 o 28.96465 12.88878  0.000000       4.494623  0.000000       0.000000  0.000000       4.494623  ?        ?        28.96465 12.88878 ?              ?        
1 1 1 7   18 0  o 89.10098 8.365648  27.24568       3.992684  36.23066       5.452121  16.85441       5.863288  107.9929 8.441586 70.20909 14.44562 37.78378       16.73130 
1 1 1 7   18 1  o 78.23138 9.857258  18.24048       4.272995  28.35169       7.817102  13.93192       5.102816  92.42583 14.14185 64.03695 13.73573 28.38888       19.71452 
1 1 1 7   18 2  o 86.00606 10.98553  23.60852       5.650624  0.000000       0.000000  23.60852       5.650624  ?        ?        86.00606 10.98553 ?              ?        
1 1 1 7   18 3  f 66.06779 9.976135  15.04468       3.779320  14.29719       5.850421  15.58000       4.950999  63.79998 15.48845 68.33559 12.57780 -4.535618      19.95227 
1 1 1 7   18 4  o 98.30454 9.251513  30.35845       5.439171  30.35845       5.439171  0.000000       0.000000  98.30454 9.251513 ?        ?        ?              ?        
1 1 1 7   18 5  o 105.6959 7.228260  36.31687       4.412529  39.38890       5.729623  31.83919       6.917357  112.2795 8.532556 99.11217 11.66989 13.16737       14.45652 
1 1 1 7   18 6  o 88.55074 7.191420  25.51875       3.711124  30.29103       5.104542  20.16817       5.404978  98.26977 8.685415 78.83170 11.46428 19.43806       14.38284 
1 1 1 7   18 7  o 102.2086 6.922462  32.24604       4.163478  26.87568       5.358087  40.43033       6.614531  91.83200 9.755947 112.5852 9.823614 -20.75324      13.84492 
1 1 1 7   18 8  o 89.04088 7.897000  25.02237       4.016164  23.03055       4.920354  28.99835       6.951745  84.84467 9.696733 93.23710 12.46691 -8.392433      15.79400 
1 1 1 7   18 9  o 80.43550 8.145438  20.33698       3.766061  17.71379       4.620643  25.52810       6.500058  73.77627 10.47224 87.09473 12.47898 -13.31846      16.29088 
1 1 1 7   18 10 o 48.69237 10.14538  8.361378       3.134696  6.765624       4.068997  10.69116       4.916564  43.57791 13.86925 53.80683 14.81078 -10.22892      20.29077 
1 1 1 7   18 11 o 33.54794 9.921229  1.968217       3.181032  0.9025643      3.915453  4.037232       5.455768  29.15508 12.51335 37.94079 15.39933 -8.785717      19.84246 
1 1 1 7   18 12 o 76.18582 11.43452  24.51623       5.138893  14.58717       8.184905  30.97704       6.602423  57.04769 19.71974 95.32394 11.58124 -38.27625      22.86905 
1 1 1 7   18 13 o 32.23518 10.14841  0.6520301      3.861206  1.648203       6.138792  -0.5744883E-04 4.966706  34.52056 15.22583 29.94981 13.42144 4.570753       20.29683 
1 1 1 7   19 0  o 47.43507 9.340374  8.717074       3.129692  2.720290       5.216073  12.09043       3.912148  35.42746 14.78395 59.44267 11.41951 -24.01521      18.68075 
1 1 1 7   19 1  o 61.90359 11.65103  13.16025       4.155178  13.16025       4.155178  0.000000       0.000000  61.90359 11.65103 ?        ?        ?              ?        
1 1 1 7   19 2  o 54.28928 8.971835  10.52115       3.027178  14.32651       4.246511  6.589313       4.316500  65.74394 10.80016 42.83463 14.32940 22.90931       17.94367 
1 1 1 7   19 3  o 53.46876 7.995295  9.966911       3.007169  19.03158       4.268740  1.036556       4.236996  76.68182 9.308098 30.25569 13.00224 46.42613       15.99059 
1 1 1 7   19 4  o 41.37281 9.467700  6.079684       2.680487  5.351208       3.705046  6.879719       3.882757  39.15516 13.27487 43.59046 13.50285 -4.435299      18.93540 
1 1 1 7   19 5  o 49.21811 11.36607  6.555287       3.579907  17.27659       7.364953  3.238563       4.096387  64.33377 18.28117 34.10245 13.51106 30.23132       22.73213 
1 1 1 7   19 6  o 38.59361 9.312473  5.290478       3.119621  -3.177710      6.134773  8.243978       3.623028  29.38167 13.78673 47.80556 12.52257 -18.42389      18.62495 
1 1 1 7   19 7  o 38.47837 10.78559  4.784616       3.432734  4.019564       6.952698  5.031224       3.947409  39.01339 16.70770 37.94336 13.64437 1.070023       21.57119 
1 1 1 7   19 8  o 47.98239 9.451138  8.797846       2.919174  10.92692       3.954440  6.248243       4.327394  54.99267 12.32827 40.97211 14.32863 14.02057       18.90228 
1 1 1 8   0  0  f 440.0486 55.15889  633.6185       138.9853  633.6185       138.9853  0.000000       0.000000  440.0486 55.15889 440.0486 55.15889 -0.000000      0.000000 
1 1 1 8   0  1  o 15.74451 10.79621  -2.225280      3.262012  0.000000       0.000000  -2.225280      3.262012  15.74451 10.79621 15.74451 10.79621 -0.000000      0.000000 
1 1 1 8   0  2  f 346.8589 42.39482  386.3689       84.43211  0.000000       0.000000  386.3689       84.43211  346.8589 42.39482 346.8589 42.39482 -0.000000      0.000000 
1 1 1 8   0  3  o 369.8643 45.47237  441.8879       96.50943  0.000000       0.000000  441.8879       96.50943  369.8643 45.47237 369.8643 45.47237 -0.000000      0.000000 
1 1 1 8   0  4  o 306.1329 26.06278  299.4457       45.74172  281.3132       64.70936  317.5550       64.66779  295.7074 38.37286 316.5584 35.27884 -0.000000      0.000000 
1 1 1 8   0  5  o 289.3712 19.68552  258.7934       29.50208  256.1000       34.62224  265.9335       56.37091  289.3661 20.23324 289.3763 33.77417 -0.000000      0.000000 
1 1 1 8   0  6  o 95.29234 16.19947  35.62252       7.085154  40.43189       8.455898  24.28941       12.98047  113.9861 12.82114 76.59862 29.75416 -0.000000      0.000000 
1 1 1 8   0  7  o 336.5311 23.36526  358.2843       38.74214  361.0309       44.67125  349.9489       77.82139  343.7001 21.93703 329.3621 41.26146 -0.000000      0.000000 
1 1 1 8   0  8  o 297.3126 14.91792  218.2253       5.269799  217.2522       5.292817  329.3775       56.56737  269.4512 3.285533 325.1740 29.65438 -0.000000      0.000000 
1 1 1 8   0  9  o 92.07762 11.43924  26.85779       5.601959  22.02208       7.238105  34.08134       8.846472  80.82945 17.00782 103.3258 15.30225 -0.000000      0.000000 
1 1 1 8   0  10 o 548.0662 23.60499  924.6746       76.69179  934.8555       107.6023  914.1631       109.3356  551.3892 32.89814 544.7433 33.85992 -0.000000      0.000000 
1 1 1 8   0  11 o 70.31591 13.20678  17.71871       5.049913  10.08376       6.722281  27.60844       7.650784  48.10559 21.73363 92.52623 15.01084 -0.000000      0.000000 
1 1 1 8   0  12 o 34.98650 13.31020  4.647328       3.829730  2.878738       4.869743  7.514359       6.200241  28.73867 16.84986 41.23433 20.60893 -0.000000      0.000000 
1 1 1 8   0  13 o 611.8645 26.22031  1135.147       95.54797  1135.147       95.54797  0.000000       0.000000  611.8645 26.22031 611.8645 26.22031 -0.000000      0.000000 
1 1 1 8   0  14 f 761.2104 45.52721  1798.340       205.5654  0.000000       0.000000  1798.340       205.5654  761.2104 45.52721 761.2104 45.52721 -0.000000      0.000000 
1 1 1 8   0  15 f 139.9943 11.47924  59.89762       9.462359  59.89762       9.462359  0.000000       0.000000  139.9943 11.47924 139.9943 11.47924 -0.000000      0.000000 
1 1 1 8   0  16 o 259.8605 11.66758  202.3531       17.29698  194.4858       21.53646  216.6501       29.03259  253.3162 14.32026 266.4047 18.42443 -0.000000      0.000000 
1 1 1 8   0  17 o 90.91983 14.64158  26.67458       7.342256  26.67458       7.342256  0.000000       0.000000  90.91983 14.64158 90.91983 14.64158 -0.000000      0.000000 
1 1 1 8   0  18 o 460.3792 20.70821  645.6446       56.75440  645.6446       56.75440  0.000000       0.000000  460.3792 20.70821 460.3792 20.70821 -0.000000      0.000000 
1 1 1 8   0  19 o 106.9075 20.20528  38.02523       11.57300  0.000000       0.000000  38.02523       11.57300  106.9075 20.20528 106.9075 20.20528 -0.000000      0.000000 
1 1 1 8   0  20 o 178.8900 17.63750  99.71220       18.44893  0.000000       0.000000  99.71220       18.44893  178.8900 17.63750 178.8900 17.63750 -0.000000      0.000000 
1 1 1 8   0  21 o 49.48881 19.88141  10.30630       5.724721  10.30630       5.724721  0.000000       0.000000  49.48881 19.88141 49.48881 19.88141 -0.000000      0.000000 
1 1 1 8   0  22 o 145.1400 11.58821  68.78316       8.791939  73.35492       10.79634  59.78255       15.14853  154.5868 11.83733 135.6932 19.92546 -0.000000      0.000000 
1 1 1 8   0  23 f 317.5649 14.13649  317.5792       25.01637  324.5778       30.86786  304.1855       42.70246  325.1105 15.96333 310.0193 23.33524 -0.000000      0.000000 
1 1 1 8   0  24 o 83.12315 15.89347  23.16570       7.063830  23.16570       7.063830  0.000000       0.000000  83.12315 15.89347 83.12315 15.89347 -0.000000      0.000000 
1 1 1 8   0  25 o 31.57162 13.94059  0.9525616      5.050728  -1.460090      6.134344  6.030512       8.899488  24.08537 15.99638 39.05786 22.83583 -0.000000      0.000000 
1 1 1 8   0  26 o 226.9291 11.77369  156.6684       14.81451  148.1946       17.89635  175.1166       26.40590  218.9453 13.79277 234.9129 19.08504 -0.000000      0.000000 
1 1 1 8   0  27 o 47.45740 16.39319  8.281425       4.772918  6.106764       5.404868  15.98378       10.17188  36.49149 19.00324 58.42331 26.71748 -0.000000      0.000000 
1 1 1 8   0  28 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 8   0  29 o 30.17743 14.10792  0.5920675      4.638357  0.5352646      5.000588  0.9420798      12.41303  24.05842 15.41109 36.29644 23.63541 -0.000000      0.000000 
1 1 1 8   0  30 o 200.6358 13.39457  126.3410       15.90810  126.3410       15.90810  0.000000       0.000000  200.6358 13.39457 200.6358 13.39457 -0.000000      0.000000 
1 1 1 8   0  31 o 65.11437 18.83997  16.36931       6.365767  16.36931       6.365767  0.000000       0.000000  65.11437 18.83997 65.11437 18.83997 -0.000000      0.000000 
1 1 1 8   0  32 o 108.5356 27.88384  48.64729       15.64471  0.000000       0.000000  48.64729       15.64471  108.5356 27.88384 108.5356 27.88384 -0.000000      0.000000 
1 1 1 8   0  33 o 72.56250 15.44276  28.54472       6.382373  32.22770       7.170618  14.50147       14.00201  98.09808 12.82979 47.02692 28.09468 -0.000000      0.000000 
1 1 1 8   1  0  o 459.3607 26.28309  646.4808       72.20654  0.000000       0.000000  646.4808       72.20654  ?        ?        459.3607 26.28309 ?              ?        
1 1 1 8   1  1  o 186.7924 13.69694  106.0309       15.25770  112.8393       21.31180  98.87179       21.85369  193.0754 18.45640 180.5094 20.24317 12.56596       27.39388 
1 1 1 8   1  2  o 63.83866 6.682386  8.873893       1.818061  17.74266       5.404014  7.741979       1.930597  76.83269 11.76046 50.84464 6.348924 25.98805       13.36477 
1 1 1 8   1  3  o 318.4863 25.77179  318.8029       49.08391  320.8064       69.08855  316.7611       69.74639  319.6252 36.14255 317.3475 36.74857 2.277679       51.54358 
1 1 1 8   1  4  o 469.6576 11.82904  638.1011       3.570648  637.9359       3.575661  696.8964       67.45310  461.8658 1.294477 477.4494 23.62263 -15.58365      23.65807 
1 1 1 8   1  5  o 377.2996 14.29787  432.8042       32.25933  439.8402       46.03396  426.0147       45.22009  380.3061 20.23945 374.2931 20.20102 6.012970       28.59574 
1 1 1 8   1  6  o 220.4468 9.370310  146.2131       12.29382  166.7036       17.76774  127.3932       17.02802  235.3206 12.62484 205.5729 13.85006 29.74770       18.74062 
1 1 1 8   1  7  o 231.1615 7.742286  146.2982       8.728799  137.0107       9.693812  186.1024       20.06813  213.7959 7.581393 248.5271 13.50165 -34.73126      15.48457 
1 1 1 8   1  8  o 221.5023 8.820715  146.8436       11.62750  140.2663       15.55607  155.1704       17.50313  215.9578 12.04439 227.0469 12.89003 -11.08916      17.64143 
1 1 1 8   1  9  o 136.5058 7.001497  55.90146       5.714872  54.93316       7.988061  56.91672       8.179436  135.2967 9.872059 137.7148 9.931077 -2.418091      14.00299 
1 1 1 8   1  10 o 371.8471 7.749339  370.0847       2.815627  369.5166       2.824175  463.4954       36.21479  351.5168 1.343381 392.1774 15.44035 -40.66068      15.49868 
1 1 1 8   1  11 o 306.4739 9.935094  282.7553       18.18827  274.1918       26.10744  290.8313       25.35334  301.9096 14.45909 311.0383 13.62934 -9.128693      19.87019 
1 1 1 8   1  12 o 330.2956 10.25199  328.0351       20.23833  325.7713       29.09477  330.1573       28.17025  329.1571 14.77969 331.4341 14.21174 -2.276978      20.50397 
1 1 1 8   1  13 o 588.2091 20.99492  1045.804       68.86082  1089.742       122.8003  1025.650       83.16705  594.8981 34.51520 581.5201 23.91334 13.37805       41.98984 
1 1 1 8   1  14 o 183.9740 8.963709  99.44498       9.371441  108.6467       16.29287  94.89555       11.45622  190.0852 14.33187 177.8629 10.76985 12.22234       17.92742 
1 1 1 8   1  15 o 159.8761 13.08145  80.13980       11.45110  85.08466       13.92482  69.81039       20.12568  168.1616 13.84575 151.5905 22.19893 16.57106       26.16290 
1 1 1 8   1  16 o 260.1465 9.035863  204.5658       13.78497  199.1838       21.58339  208.2737       17.91491  257.0681 14.03864 263.2249 11.37998 -6.156738      18.07173 
1 1 1 8   1  17 o 180.7166 9.947330  97.22406       9.116611  96.00423       10.39729  101.2808       18.96102  178.7591 9.725358 182.6742 17.35555 -3.915070      19.89466 
1 1 1 8   1  18 o 278.4488 11.69897  233.7679       19.48226  233.7679       19.48226  0.000000       0.000000  278.4488 11.69897 ?        ?        ?              ?        
1 1 1 8   1  19 o 243.2185 8.791702  180.9370       12.44496  188.6617       16.06759  169.3544       19.67499  250.1261 10.74102 236.3109 13.92145 13.81528       17.58340 
1 1 1 8   1  20 o 108.4004 10.28733  36.28017       5.922001  34.73954       11.23158  36.87339       6.969503  106.3060 17.66595 110.4949 10.54662 -4.188927      20.57467 
1 1 1 8   1  21 o 120.8698 10.36916  47.27469       6.448836  39.48809       12.32942  50.20717       7.566346  112.8490 18.26831 128.8906 9.815642 -16.04153      20.73832 
1 1 1 8   1  22 o 76.37549 11.75612  22.87481       5.171724  6.827358       9.749379  29.15876       6.100849  54.71321 21.08452 98.03776 10.40520 -43.32454      23.51224 
1 1 1 8   1  23 o 266.4852 9.184625  217.0964       14.35862  213.3394       18.52036  222.7572       22.73346  264.2508 11.71890 268.7196 14.14555 -4.468781      18.36925 
1 1 1 8   1  24 f 153.9076 9.797345  72.06553       7.887956  75.92837       15.64937  70.74989       9.132977  155.3849 16.83999 152.4303 10.01832 2.954590       19.59469 
1 1 1 8   1  25 o 54.36336 13.22990  8.448144       4.776629  10.20743       9.200923  7.799055       5.588759  58.56282 20.85520 50.16389 16.28440 8.398926       26.45980 
1 1 1 8   1  26 o 162.1215 7.177042  80.50636       6.957706  80.87019       9.935906  80.15630       9.746202  162.4515 10.22674 161.7915 10.07241 0.6600342      14.35408 
1 1 1 8   1  27 o 171.4799 7.327556  90.40199       7.502516  97.47911       10.73771  83.65144       10.48705  178.1638 10.07734 164.7959 10.64047 13.36794       14.65511 
1 1 1 8   1  28 o 73.14088 10.63780  17.61944       4.498256  19.30132       6.354239  15.92986       6.368775  77.00192 14.32520 69.27985 15.73020 7.722076       21.27559 
1 1 1 8   1  29 o 173.7738 12.50793  95.12689       12.99918  0.000000       0.000000  95.12689       12.99918  ?        ?        173.7738 12.50793 ?              ?        
1 1 1 8   1  30 o 184.3331 22.07226  122.2635       24.33304  122.2635       24.33304  0.000000       0.000000  184.3331 22.07226 ?        ?        ?              ?        
1 1 1 8   1  31 o 75.22568 15.14022  19.02241       5.848633  17.31423       6.420389  27.35198       14.17768  70.56164 15.62623 79.88972 25.93695 -9.328079      30.28043 
1 1 1 8   1  32 f 69.07001 10.36103  16.73005       4.509232  6.886621       6.128479  28.34963       6.658473  45.40283 16.89011 92.73721 12.00534 -47.33438      20.72207 
1 1 1 8   1  33 o 63.97249 10.36440  15.26720       4.198642  8.209744       5.873508  22.64222       6.004202  46.59104 16.65522 81.35394 12.34043 -34.76290      20.72879 
1 1 1 8   2  0  o 35.16098 6.984574  3.834419       1.416972  0.000000       0.000000  3.834419       1.416972  ?        ?        35.16098 6.984574 ?              ?        
1 1 1 8   2  1  o 323.1980 20.33899  339.0830       33.35137  356.7817       38.78386  288.8461       65.34189  343.0694 18.90265 303.3267 36.01926 39.74271       40.67797 
1 1 1 8   2  2  o 245.9754 16.28382  185.4920       21.59028  186.5914       25.57648  182.7664       40.27184  248.3553 17.21952 243.5954 27.64306 4.759949       32.56763 
1 1 1 8   2  3  o 544.3011 19.23366  912.3679       62.60938  918.5852       88.86142  906.2390       88.22803  546.1393 27.20592 542.4630 27.19507 3.676392       38.46732 
1 1 1 8   2  4  o 135.7468 6.208953  55.33967       5.027354  60.37757       7.146527  50.40415       7.073539  141.8870 8.421824 129.6066 9.125638 12.28036       12.41791 
1 1 1 8   2  5  o 488.4815 13.21804  647.8533       3.337218  647.5837       3.340068  805.6889       80.80527  465.3467 1.200141 511.6163 26.40882 -46.26956      26.43608 
1 1 1 8   2  6  o 312.9264 10.40938  291.2364       19.10186  316.5302       30.65486  275.1811       24.42316  323.6521 15.83706 302.2007 13.51326 21.45145       20.81876 
1 1 1 8   2  7  o 370.4677 12.78944  425.4932       27.15993  378.8210       43.87289  454.4934       34.58347  352.8301 20.79143 388.1052 14.89954 -35.27502      25.57889 
1 1 1 8   2  8  o 126.2734 6.319372  47.72429       4.704406  48.42849       7.319349  47.22861       6.140817  127.0342 9.633976 125.5127 8.180732 1.521461       12.63874 
1 1 1 8   2  9  o 506.9850 16.72392  781.4788       49.09642  791.1519       80.31000  775.7061       62.03970  508.2983 26.41829 505.6716 20.51421 2.626648       33.44785 
1 1 1 8   2  10 o 256.6592 8.864446  197.7573       13.58872  201.0814       19.80103  194.7982       18.68242  258.6701 12.79957 254.6482 12.26722 4.021912       17.72889 
1 1 1 8   2  11 o 377.4909 8.192945  419.1808       3.013802  419.0675       3.023755  436.3171       37.17455  374.3461 1.350601 380.6358 16.33014 -6.289673      16.38589 
1 1 1 8   2  12 o 263.4017 11.03241  210.0386       16.14812  205.1277       28.56876  212.3442       19.57518  260.8254 18.31451 265.9780 12.30591 -5.152588      22.06483 
1 1 1 8   2  13 o 144.9624 6.973125  61.60798       5.748601  58.72981       7.031328  67.41001       9.983162  140.0178 8.396685 149.9071 11.13524 -9.889343      13.94625 
1 1 1 8   2  14 o 458.4355 17.00669  629.4749       44.66917  671.0541       75.82952  607.3791       55.27819  468.8829 27.04130 447.9881 20.63198 20.89478       34.01339 
1 1 1 8   2  15 o 208.9763 10.15149  136.5928       11.63190  118.2209       20.36711  145.4858       14.17018  197.8208 17.21516 220.1318 10.76332 -22.31099      20.30298 
1 1 1 8   2  16 o 157.1817 10.70204  62.66623       8.239907  55.19442       9.091515  97.03757       19.49942  135.4938 11.21943 178.8697 18.22799 -43.37593      21.40409 
1 1 1 8   2  17 o 103.5543 7.743863  32.32922       4.783026  33.25682       6.586945  31.29457       6.956625  105.1562 10.47376 101.9523 11.40920 3.203896       15.48773 
1 1 1 8   2  18 o 79.98408 11.36088  20.14727       5.024118  18.81491       8.722429  20.80880       6.146088  76.95157 19.05353 83.01659 12.37906 -6.065018      22.72175 
1 1 1 8   2  19 f 319.8253 10.07317  312.6460       18.82298  320.7134       24.35101  300.6698       29.66941  325.5460 12.50715 314.1046 15.79386 11.44138       20.14634 
1 1 1 8   2  20 o 129.9625 7.954852  52.23175       6.008231  57.09661       7.870157  45.43561       9.302064  137.5885 9.564336 122.3364 12.71386 15.25214       15.90970 
1 1 1 8   2  21 o 113.4314 10.66887  38.98193       7.237655  0.000000       0.000000  38.98193       7.237655  ?        ?        113.4314 10.66887 ?              ?        
1 1 1 8   2  22 o 227.5436 11.02137  163.0288       13.64765  152.4435       24.64984  167.7080       16.38881  220.4851 18.69341 234.6021 11.68071 -14.11699      22.04274 
1 1 1 8   2  23 o 147.2438 6.954275  65.50461       6.106787  61.15334       8.268852  70.72552       9.057534  141.9143 9.742553 152.5733 9.926249 -10.65900      13.90855 
1 1 1 8   2  24 o 34.18954 9.772240  1.658844       3.128625  2.793845       4.193078  0.2333516      4.699127  35.97517 13.83743 32.40390 13.80262 3.571270       19.54448 
1 1 1 8   2  25 o 156.4823 7.178773  74.47191       6.691538  70.99641       8.994549  78.77975       10.01382  152.5088 9.861390 160.4558 10.43514 -7.946991      14.35755 
1 1 1 8   2  26 o 96.55122 16.08367  32.22602       8.920232  31.88168       11.26157  32.80588       14.61380  97.22835 20.03337 95.87408 25.16747 1.354263       32.16733 
1 1 1 8   2  27 o 137.5988 8.498771  58.86482       6.985539  62.11966       9.886590  55.61991       9.871516  141.5439 11.67909 133.6537 12.34970 7.890167       16.99754 
1 1 1 8   2  28 o 159.5123 12.38556  69.81356       8.468817  64.53580       9.084085  104.8632       23.40979  144.5216 10.50998 174.5030 22.43099 -29.98135      24.77113 
1 1 1 8   2  29 o 68.28458 13.96690  17.11669       5.108080  18.19249       5.419890  8.565752       15.28026  76.12638 11.90444 60.44279 25.27016 15.68359       27.93379 
1 1 1 8   2  30 o 142.9568 7.559501  63.70554       6.440850  58.81203       8.685206  69.68537       9.600959  136.9519 10.60391 148.9618 10.77689 -12.00990      15.11900 
1 1 1 8   2  31 o 29.18132 12.88700  -0.5442590     4.411226  0.000000       0.000000  -0.5442590     4.411226  ?        ?        29.18132 12.88700 ?              ?        
1 1 1 8   2  32 o 41.20566 10.81511  5.413703       3.545106  5.083763       4.877960  5.783056       5.161085  40.28750 15.05258 42.12382 15.53339 -1.836315      21.63022 
1 1 1 8   2  33 o 40.70311 11.14938  5.214885       3.823982  7.533021       6.051005  3.673506       4.934153  44.98095 16.77316 36.42526 14.69340 8.555691       22.29877 
1 1 1 8   3  0  o 275.3456 15.18970  228.8609       25.01344  228.8609       25.01344  0.000000       0.000000  275.3456 15.18970 ?        ?        ?              ?        
1 1 1 8   3  1  o 194.0045 12.42400  110.5512       12.50025  107.2344       14.35194  120.9745       25.44228  188.7400 12.71453 199.2690 21.34863 -10.52895      24.84801 
1 1 1 8   3  2  o 410.9143 13.75689  510.4899       32.84822  522.9714       53.42289  502.9025       41.65242  414.2047 21.56582 407.6239 17.08576 6.580811       27.51377 
1 1 1 8   3  3  o 111.7251 7.602149  37.57064       4.785378  37.69648       5.862848  37.31945       8.282919  112.0973 8.745150 111.3529 12.43757 0.7443466      15.20430 
1 1 1 8   3  4  o 61.38617 4.202249  11.03474       1.522876  12.89884       2.400563  9.779313       1.970037  65.62566 6.116360 57.14667 5.764174 8.478996       8.404497 
1 1 1 8   3  5  o 171.3835 7.206122  88.62037       7.271797  85.78645       11.22268  90.67123       9.547076  168.9414 11.10744 173.8256 9.183545 -4.884201      14.41224 
1 1 1 8   3  6  o 406.9465 14.34199  489.9656       34.15242  568.1380       55.66021  442.7632       43.25136  431.8527 21.55078 382.0404 18.92972 49.81226       28.68397 
1 1 1 8   3  7  o 212.7126 7.964876  135.3623       9.974651  139.3029       15.64008  132.6606       12.95017  215.2263 12.15059 210.1989 10.30146 5.027405       15.92975 
1 1 1 8   3  8  o 169.1452 7.018031  86.23174       6.979890  83.66304       10.82890  88.05745       9.129376  166.9243 10.84722 171.3661 8.907791 -4.441803      14.03606 
1 1 1 8   3  9  o 171.9903 6.871533  88.56805       6.966919  89.59312       10.83459  87.84541       9.097043  172.7957 10.48414 171.1848 8.885641 1.610962       13.74307 
1 1 1 8   3  10 o 308.0219 13.90487  285.2566       25.61503  0.000000       0.000000  285.2566       25.61503  ?        ?        308.0219 13.90487 ?              ?        
1 1 1 8   3  11 o 523.0852 17.50746  847.9909       53.59620  689.9414       78.77382  984.2161       73.13308  475.7633 27.68501 570.4071 21.43792 -94.64377      35.01491 
1 1 1 8   3  12 o 463.8881 18.81872  649.1735       52.20952  0.000000       0.000000  649.1735       52.20952  ?        ?        463.8881 18.81872 ?              ?        
1 1 1 8   3  13 o 383.5225 16.15904  465.7241       34.23974  390.0327       58.44446  505.2792       42.24944  357.6067 27.32696 409.4384 17.25385 -51.83163      32.31808 
1 1 1 8   3  14 o 299.8145 15.32540  270.7687       27.47961  270.7687       27.47961  0.000000       0.000000  299.8145 15.32540 ?        ?        ?              ?        
1 1 1 8   3  15 o 425.7151 27.66673  586.2438       47.96559  591.5887       51.81363  554.2161       126.8335  441.5262 19.62191 409.9040 51.73753 31.62225       55.33345 
1 1 1 8   3  16 o 141.2301 9.422973  59.39124       7.573746  62.58538       13.02115  57.75809       9.310768  143.8940 15.13074 138.5662 11.23523 5.327805       18.84595 
1 1 1 8   3  17 f 310.8142 20.39632  303.5440       27.74792  304.1194       30.35549  300.6200       68.43042  316.5898 16.03223 305.0385 37.51010 11.55133       40.79265 
1 1 1 8   3  18 o 225.7699 7.950249  152.6087       10.69504  139.0070       14.42287  169.2244       15.94095  214.6782 11.23356 236.8615 11.25313 -22.18335      15.90050 
1 1 1 8   3  19 o 130.9279 8.051195  52.15033       6.240104  54.59897       8.375682  49.09559       9.354985  134.5191 10.41094 127.3365 12.28411 7.182602       16.10239 
1 1 1 8   3  20 o 268.6660 9.187233  217.6155       14.52376  209.1901       18.76576  230.2009       22.93538  262.5887 11.94934 274.7432 13.95831 -12.15445      18.37447 
1 1 1 8   3  21 o 146.8381 8.308647  64.99001       7.258940  71.51888       10.96710  59.89981       9.683664  153.2971 11.96221 140.3791 11.53430 12.91801       16.61729 
1 1 1 8   3  22 o 236.0567 10.80520  169.3144       14.17741  180.7708       25.54471  164.2146       17.04327  240.3404 17.77165 231.7730 12.29543 8.567474       21.61040 
1 1 1 8   3  23 o 94.14462 12.25862  27.51983       6.000932  30.15184       11.67115  26.57396       6.996625  95.26530 21.04603 93.02393 12.57615 2.241371       24.51724 
1 1 1 8   3  24 o 73.67845 12.93481  16.84509       5.349388  21.29453       9.670798  14.88348       6.421196  79.77416 20.23817 67.58273 16.11376 12.19143       25.86961 
1 1 1 8   3  25 o 77.58998 10.15489  19.25822       4.582423  16.53342       6.543576  21.88047       6.419261  71.15000 15.79016 84.02997 12.77334 -12.87997      20.30979 
1 1 1 8   3  26 o 159.8927 7.488925  77.71535       7.120479  68.61572       9.523442  89.25093       10.72264  149.3689 10.66074 170.4166 10.52068 -21.04764      14.97785 
1 1 1 8   3  27 o 125.4100 17.74226  57.75551       7.987671  58.30961       8.435941  52.95352       24.83416  137.6437 10.24781 113.1764 33.97255 24.46728       35.48452 
1 1 1 8   3  28 o 38.07038 10.48098  3.113464       3.408773  2.341627       4.500190  4.152454       5.221242  35.35995 14.11320 40.78081 15.49908 -5.420864      20.96197 
1 1 1 8   3  29 o 193.7799 8.439508  118.6967       9.567021  120.8839       12.40131  115.4815       15.03570  197.0732 10.52190 190.4866 13.19814 6.586533       16.87902 
1 1 1 8   3  30 o 54.69076 13.02878  10.43961       4.883966  7.391354       9.633690  11.49407       5.666082  51.66741 20.64026 57.71411 15.90520 -6.046696      26.05755 
1 1 1 8   3  31 o 94.10212 8.623888  28.60559       4.817037  27.13404       6.373892  30.56545       7.355760  91.64823 11.62878 96.55601 12.73802 -4.907776      17.24778 
1 1 1 8   3  32 o 65.93016 10.89330  16.16411       4.159506  17.16897       5.309774  14.56795       6.692060  70.38024 13.09674 61.48008 17.41066 8.900158       21.78660 
1 1 1 8   3  33 f 70.79369 10.41038  18.86386       4.312214  21.17533       5.829729  16.07109       6.407986  78.06640 12.48642 63.52097 16.66114 14.54543       20.82076 
1 1 1 8   4  0  o 258.2877 9.834857  200.8072       15.09665  203.8531       22.73117  198.4035       20.19322  259.9274 14.62256 256.6480 13.15593 3.279358       19.66971 
1 1 1 8   4  1  o 171.7486 8.049155  88.52676       8.238119  99.42848       11.91919  78.55561       11.39913  181.8883 10.95710 161.6089 11.79397 20.27942       16.09831 
1 1 1 8   4  2  o 94.92285 6.333754  27.57621       3.489076  29.67673       4.529881  24.51240       5.470835  99.50031 7.612304 90.34539 10.12515 9.154915       12.66751 
1 1 1 8   4  3  o 346.1047 10.69745  361.0155       22.11518  387.3707       31.92968  336.7146       30.66012  358.2744 14.90159 333.9350 15.35203 24.33948       21.39491 
1 1 1 8   4  4  o 109.6056 5.256341  35.99168       3.443792  35.65247       4.784091  36.35647       4.961254  109.0730 7.333911 110.1382 7.531948 -1.065132      10.51268 
1 1 1 8   4  5  o 252.3605 8.987197  191.5452       13.52850  210.8821       19.41696  173.3026       18.85959  264.7871 12.26134 239.9340 13.14299 24.85310       17.97439 
1 1 1 8   4  6  o 284.7744 9.525479  243.8324       16.20241  227.0550       22.53399  261.7902       23.31322  274.6091 13.72072 294.9398 13.21669 -20.33072      19.05096 
1 1 1 8   4  7  o 400.3879 10.75712  483.3710       25.69018  529.4622       36.65677  438.8808       36.01455  419.2744 14.61873 381.5015 15.78467 37.77286       21.51425 
1 1 1 8   4  8  o 521.2176 13.37545  821.1486       41.68724  841.9403       59.25579  800.7743       58.65808  527.7918 18.77249 514.6434 19.05791 13.14844       26.75089 
1 1 1 8   4  9  f 446.6552 13.07420  602.2191       34.92257  600.7499       49.63420  603.6595       49.14536  446.0897 18.60427 447.2206 18.37445 -1.130981      26.14841 
1 1 1 8   4  10 o 308.0817 12.06662  284.8654       22.23298  0.000000       0.000000  284.8654       22.23298  ?        ?        308.0817 12.06662 ?              ?        
1 1 1 8   4  11 o 198.7298 11.62891  122.4455       10.64912  113.3108       24.47343  124.5790       11.82752  193.5879 21.13831 203.8716 9.700423 -10.28366      23.25782 
1 1 1 8   4  12 o 513.6705 32.23870  835.4839       62.43070  836.8601       66.43035  825.0773       182.6808  525.9423 21.11943 501.3987 60.92049 24.54367       64.47741 
1 1 1 8   4  13 o 117.9781 8.522384  40.91566       5.822632  38.46592       7.274498  45.28340       9.713394  113.2209 10.74311 122.7353 13.23290 -9.514404      17.04477 
1 1 1 8   4  14 o 231.5387 8.667054  160.7705       11.95313  165.6764       17.83129  156.7669       16.10828  234.6913 12.70397 228.3861 11.79324 6.305176       17.33411 
1 1 1 8   4  15 o 99.69758 8.000838  31.41447       4.527122  23.32031       6.990726  37.26067       5.941188  87.96532 13.28815 111.4298 8.915086 -23.46451      16.00168 
1 1 1 8   4  16 o 160.9026 7.165471  77.71227       6.868610  87.60651       9.935633  68.65526       9.505970  170.7300 9.730593 151.0752 10.52100 19.65485       14.33094 
1 1 1 8   4  17 o 135.4321 9.218496  56.35114       6.676810  53.37770       12.50402  57.53710       7.896865  132.5541 15.77284 138.3100 9.546736 -5.755844      18.43699 
1 1 1 8   4  18 o 263.5483 15.46590  192.1596       17.06569  183.5897       18.28238  250.1922       47.57545  246.3335 12.40975 280.7631 28.33327 -34.42963      30.93179 
1 1 1 8   4  19 f 307.6851 9.462026  288.0275       17.34437  290.3966       23.57837  285.2338       25.60392  309.2986 12.74646 306.0716 13.98740 3.226990       18.92405 
1 1 1 8   4  20 o 117.2377 7.254487  41.63613       5.073151  40.90637       7.410603  42.27979       6.959651  116.2146 10.66220 118.2608 9.840117 -2.046272      14.50897 
1 1 1 8   4  21 o 180.4965 8.158957  99.99484       8.658244  104.1883       11.40104  94.28107       13.30822  185.3332 10.28596 175.6597 12.66781 9.673477       16.31791 
1 1 1 8   4  22 o 193.9732 8.308805  115.2788       9.460451  116.6494       12.30614  113.2984       14.79260  195.8020 10.50893 192.1443 12.87274 3.657776       16.61761 
1 1 1 8   4  23 o 188.8110 12.29972  109.5309       13.88893  0.000000       0.000000  109.5309       13.88893  ?        ?        188.8110 12.29972 ?              ?        
1 1 1 8   4  24 o 280.2673 13.32930  243.5240       22.34222  0.000000       0.000000  243.5240       22.34222  ?        ?        280.2673 13.32930 ?              ?        
1 1 1 8   4  25 o 114.4236 15.29223  41.29441       10.46484  41.29441       10.46484  0.000000       0.000000  114.4236 15.29223 ?        ?        ?              ?        
1 1 1 8   4  26 o 132.3322 7.680188  55.37363       5.909064  63.82626       7.940806  44.88510       8.845579  144.5087 9.188073 120.1557 12.30937 24.35297       15.36038 
1 1 1 8   4  27 o 107.3867 9.411577  34.33030       5.812988  43.53922       10.03560  29.68048       7.131105  117.2358 14.31321 97.53767 12.22470 19.69810       18.82315 
1 1 1 8   4  28 o 56.37120 12.69988  9.314214       4.725016  15.43748       8.122034  6.181732       5.809216  66.78468 19.26818 45.95773 16.54948 20.82694       25.39977 
1 1 1 8   4  29 o 93.24720 12.51629  27.62075       6.980039  0.000000       0.000000  27.62075       6.980039  ?        ?        93.24720 12.51629 ?              ?        
1 1 1 8   4  30 f 105.4162 12.21922  36.75785       6.773736  42.84763       12.88366  34.43139       7.963183  107.7476 20.74610 103.0848 12.91653 4.662865       24.43844 
1 1 1 8   4  31 o 42.31880 11.24013  5.113523       3.888767  3.021903       5.144252  7.902612       5.940350  36.86003 14.95583 47.77758 16.78348 -10.91755      22.48026 
1 1 1 8   4  32 o 129.7625 8.638187  57.83946       6.539064  64.55522       8.779657  49.47302       9.799420  140.3718 10.45807 119.1533 13.75144 21.21852       17.27637 
1 1 1 8   4  33 o 40.45777 10.96821  5.814787       3.742993  6.667865       5.137330  4.849558       5.464598  42.21936 15.50830 38.69618 15.51448 3.523182       21.93641 
1 1 1 8   5  0  o 375.7026 12.12030  426.9195       27.19736  456.3053       38.77841  398.4709       38.15493  388.5375 16.68825 362.8676 17.58151 25.66992       24.24060 
1 1 1 8   5  1  o 171.4670 7.682443  88.17473       7.861974  96.47145       11.35168  80.52630       10.89915  179.2256 10.59043 163.7084 11.13205 15.51718       15.36489 
1 1 1 8   5  2  o 96.47172 5.622566  26.50517       3.140185  22.70679       3.888811  33.62307       5.323450  87.04801 7.469845 105.8954 8.405619 -18.84741      11.24513 
1 1 1 8   5  3  o 300.4532 8.677725  270.3569       15.55737  255.6526       21.14579  287.7080       22.97016  291.6027 12.12512 309.3038 12.41745 -17.70105      17.35545 
1 1 1 8   5  4  o 138.2768 6.477233  57.22597       5.290531  56.60005       6.939609  58.09464       8.175191  137.4063 8.444657 139.1472 9.823745 -1.740906      12.95447 
1 1 1 8   5  5  o 256.1779 8.915902  196.7644       13.62868  190.1064       18.53909  204.5935       20.10356  251.5049 12.32525 260.8509 12.88648 -9.346008      17.83180 
1 1 1 8   5  6  o 195.7479 6.524782  114.9839       7.631125  111.6148       10.92768  118.1908       10.66133  192.9330 9.470546 198.5628 8.977744 -5.629822      13.04956 
1 1 1 8   5  7  f 461.4146 12.41209  641.9741       34.18833  637.8359       46.87675  646.6768       49.97061  459.9423 17.04150 462.8869 18.05067 -2.944611      24.82417 
1 1 1 8   5  8  o 409.4163 11.65943  504.8815       28.54333  497.6242       40.56271  512.0001       40.17282  406.4667 16.68613 412.3658 16.28934 -5.899139      23.31887 
1 1 1 8   5  9  o 411.5920 15.35295  509.5513       37.79245  0.000000       0.000000  509.5513       37.79245  ?        ?        411.5920 15.35295 ?              ?        
1 1 1 8   5  10 o 762.0182 52.95436  2052.236       139.8530  2077.609       148.0997  1843.253       425.0341  824.2546 30.04322 699.7818 101.5582 124.4728       105.9087 
1 1 1 8   5  11 o 156.7370 9.926174  74.43354       8.007603  75.01057       9.239239  72.69167       16.05250  158.1794 9.766522 155.2946 17.28383 2.884781       19.85235 
1 1 1 8   5  12 o 202.1453 7.845982  122.6334       9.477117  123.0807       13.70390  122.2232       13.12047  202.4835 11.31640 201.8072 10.87092 0.6762390      15.69196 
1 1 1 8   5  13 o 75.46910 10.50813  20.44720       4.016331  11.72406       7.763688  23.63478       4.693124  62.16167 19.06698 88.77654 8.839293 -26.61486      21.01625 
1 1 1 8   5  14 o 457.4503 15.35442  646.3475       41.47084  568.1559       61.09818  713.1461       56.47188  430.5861 23.72585 484.3145 19.49658 -53.72836      30.70884 
1 1 1 8   5  15 o 266.7139 8.889243  214.5159       14.16890  213.5903       20.40883  215.3772       19.68641  266.1140 12.82343 267.3138 12.31399 -1.199860      17.77849 
1 1 1 8   5  16 o 131.4220 8.812033  55.05043       6.432602  43.21508       10.63920  61.86980       8.075892  119.3968 14.89944 143.4472 9.413522 -24.05038      17.62407 
1 1 1 8   5  17 o 241.4073 8.829126  177.7737       12.53869  185.7327       16.54225  167.0262       19.22292  248.0899 11.14908 234.7247 13.69350 13.36522       17.65825 
1 1 1 8   5  18 o 174.3401 10.49857  97.95770       9.550858  81.28423       17.86023  104.6352       11.30270  162.4653 18.38147 186.2150 10.14896 -23.74968      20.99713 
1 1 1 8   5  19 f 276.3542 17.82657  215.8665       20.10676  206.1184       21.45837  286.0156       57.56355  259.9059 13.80494 292.8025 32.87202 -32.89664      35.65314 
1 1 1 8   5  20 o 280.5493 9.521752  239.8880       15.93376  228.3102       21.59583  253.7210       23.60553  273.2675 13.21404 287.8310 13.71292 -14.56342      19.04350 
1 1 1 8   5  21 o 99.31803 13.15047  30.26396       7.811164  0.000000       0.000000  30.26396       7.811164  ?        ?        99.31803 13.15047 ?              ?        
1 1 1 8   5  22 o 141.8060 9.912434  58.53761       8.079363  75.90235       13.99516  49.85764       9.894702  156.3285 14.96902 127.2836 12.99822 29.04489       19.82487 
1 1 1 8   5  23 o 233.0813 11.13092  166.4052       15.51618  166.4052       15.51618  0.000000       0.000000  233.0813 11.13092 ?        ?        ?              ?        
1 1 1 8   5  24 o 279.2343 10.80527  244.3192       17.81706  251.2589       27.59328  239.3568       23.33333  281.5909 16.38470 276.8776 14.09103 4.713287       21.61054 
1 1 1 8   5  25 o 165.7497 8.790590  84.94743       8.282700  86.51948       14.12042  84.12279       10.22689  165.9618 14.22634 165.5375 10.33001 0.4242401      17.58118 
1 1 1 8   5  26 o 94.63664 11.46937  32.36665       5.454128  22.03741       9.938130  36.81861       6.524481  79.80183 20.66096 109.4715 9.965493 -29.66962      22.93875 
1 1 1 8   5  27 o 70.34196 9.956666  15.01463       4.061453  10.47103       5.156564  22.43913       6.591649  56.24538 15.03870 84.43854 13.05290 -28.19315      19.91333 
1 1 1 8   5  28 o 176.8391 9.243230  99.81898       9.284198  97.19954       15.62736  101.2479       11.54188  173.3474 15.07377 180.3308 10.70189 -6.983429      18.48646 
1 1 1 8   5  29 f 53.18885 11.77173  10.29638       4.340290  3.477367       8.612476  12.61776       5.025050  45.08501 18.91866 61.29268 14.01351 -16.20767      23.54346 
1 1 1 8   5  30 o 74.90392 11.87523  17.48616       4.653237  26.34698       9.425833  14.63083       5.350700  84.41632 19.11445 65.39150 14.09688 19.02482       23.75046 
1 1 1 8   5  31 o 52.70598 10.76758  10.05657       3.592093  11.03509       5.158914  9.135715       5.004576  55.15131 15.16754 50.26065 15.28755 4.890663       21.53517 
1 1 1 8   5  32 o 37.25871 10.38609  3.473838       3.399834  6.931060       5.490141  1.323375       4.329980  43.60002 16.02948 30.91740 13.21134 12.68262       20.77219 
1 1 1 8   6  0  o 90.83949 8.474933  26.94456       4.030625  13.72157       5.723667  39.95258       5.676949  66.21590 14.82271 115.4631 8.221018 -49.24718      16.94987 
1 1 1 8   6  1  o 213.0800 8.420060  136.4693       10.72171  133.4725       15.36122  139.3160       14.97186  210.7750 12.18598 215.3849 11.62289 -4.609940      16.84012 
1 1 1 8   6  2  o 316.2754 10.47503  300.9096       19.80263  287.1715       27.62518  315.4305       28.40124  308.8350 14.95658 323.7158 14.66990 -14.88080      20.95006 
1 1 1 8   6  3  o 568.3324 16.36367  980.6740       55.52604  970.5970       76.17606  992.0980       81.10706  565.4542 22.52552 571.2106 23.74194 -5.756348      32.72733 
1 1 1 8   6  4  o 188.8351 7.582334  107.5703       8.498373  112.7501       11.51016  101.3624       12.60077  193.9047 9.925375 183.7655 11.46534 10.13921       15.16467 
1 1 1 8   6  5  o 122.4526 7.073085  45.34765       5.001669  46.52443       6.345831  43.41757       8.126950  124.6130 8.514887 120.2922 11.29650 4.320770       14.14617 
1 1 1 8   6  6  o 338.6605 10.63440  342.3092       21.45665  310.8547       28.92512  380.7951       31.99518  321.4930 15.04379 355.8279 15.03482 -34.33487      21.26879 
1 1 1 8   6  7  o 359.9122 21.84562  417.4883       32.20594  367.3192       83.90794  426.1563       34.87733  343.4364 40.85173 376.3879 15.49392 -32.95154      43.69125 
1 1 1 8   6  8  o 218.3986 8.488883  142.4008       11.02874  123.0404       15.06431  164.7640       16.19049  202.4549 12.44156 234.3423 11.55215 -31.88748      16.97777 
1 1 1 8   6  9  o 824.4268 71.88007  2007.066       237.0452  1818.462       251.3948  3519.092       711.8047  749.7702 56.06371 899.0834 132.3776 -149.3132      143.7601 
1 1 1 8   6  10 o 181.1741 6.814331  97.65858       7.347532  105.9857       11.08014  91.12282       9.816244  188.0036 9.854457 174.3446 9.414357 13.65906       13.62866 
1 1 1 8   6  11 o 479.0987 13.32052  694.8109       38.14080  669.3699       54.16482  719.8322       53.71645  470.2698 19.25857 487.9276 18.40796 -17.65778      26.64105 
1 1 1 8   6  12 o 206.0310 8.220503  128.3382       9.942975  123.5506       15.46770  131.7097       12.98012  202.6272 12.76385 209.4348 10.36295 -6.807648      16.44101 
1 1 1 8   6  13 f 257.1815 8.599924  198.5038       13.16883  226.2855       19.17281  173.6924       18.11893  274.2292 11.69030 240.1338 12.61633 34.09547       17.19985 
1 1 1 8   6  14 o 358.0822 10.36126  387.6828       22.17214  409.2995       31.70709  366.9973       31.01660  367.9132 14.41003 348.2513 14.89208 19.66193       20.72252 
1 1 1 8   6  15 o 29.67020 9.449285  -1.953078      3.183146  -2.136223      6.005652  -1.881528      3.753790  33.58387 14.92357 25.75653 11.59495 7.827335       18.89857 
1 1 1 8   6  16 o 290.2736 10.50506  257.2106       18.04596  247.3653       27.26728  264.8837       24.07203  284.9366 16.00101 295.6105 13.61591 -10.67389      21.01012 
1 1 1 8   6  17 o 182.8117 8.591928  103.7617       9.026310  90.94051       14.42034  112.0212       11.57414  172.9233 13.94362 192.7001 10.04293 -19.77676      17.18386 
1 1 1 8   6  18 o 204.0728 8.965874  127.5388       10.68920  122.1777       16.83238  131.1619       13.83749  200.0612 14.06813 208.0844 11.11914 -8.023193      17.93175 
1 1 1 8   6  19 o 138.3320 11.40755  62.46971       8.518099  50.35020       14.89992  68.35374       10.38196  126.7280 19.65917 149.9359 11.57783 -23.20795      22.81511 
1 1 1 8   6  20 o 243.6360 16.99440  199.3823       22.92693  215.2305       28.45704  170.0658       38.70391  262.0273 18.15920 225.2448 28.73121 36.78256       33.98880 
1 1 1 8   6  21 o 146.0315 10.39600  64.92381       9.079441  64.92381       9.079441  0.000000       0.000000  146.0315 10.39600 ?        ?        ?              ?        
1 1 1 8   6  22 o 158.2034 8.006592  75.33855       7.498731  62.70274       9.942000  92.01268       11.42072  142.9798 11.62660 173.4270 11.01109 -30.44725      16.01318 
1 1 1 8   6  23 o 52.69983 12.10625  6.689613       4.573833  14.86864       7.616164  2.075882       5.720204  66.98421 18.43211 38.41546 15.70040 28.56875       24.21250 
1 1 1 8   6  24 o 190.8063 8.165397  111.8987       9.227181  109.1137       12.16620  115.6700       14.15739  188.3958 10.79785 193.2168 12.25158 -4.821045      16.33079 
1 1 1 8   6  25 o 162.1533 8.925784  79.49823       8.285318  90.60905       14.26085  73.83694       10.17958  169.6520 14.05529 154.6546 11.00578 14.99744       17.85157 
1 1 1 8   6  26 o 86.48768 13.84651  23.63145       7.162108  0.000000       0.000000  23.63145       7.162108  ?        ?        86.48768 13.84651 ?              ?        
1 1 1 8   6  27 o 187.7558 10.29576  115.2715       11.25140  97.98724       17.05263  128.5974       14.97317  173.2907 16.45394 202.2209 12.38059 -28.93024      20.59153 
1 1 1 8   6  28 o 77.45189 11.73457  20.60954       5.361465  16.80870       7.889719  23.87069       7.308148  68.99916 18.66701 85.90461 14.22475 -16.90545      23.46914 
1 1 1 8   6  29 o 94.12016 11.61118  28.51500       6.191882  38.04204       10.64127  23.63817       7.613481  105.4613 16.87150 82.77897 15.95713 22.68237       23.22235 
1 1 1 8   6  30 o 53.83779 11.03667  11.00624       3.947852  6.270961       6.803313  13.41025       4.847474  45.19801 17.55838 62.47756 13.37667 -17.27955      22.07334 
1 1 1 8   6  31 o 40.62101 11.16126  5.040812       3.952857  6.915805       5.601714  3.181175       5.578725  44.21731 16.20134 37.02472 15.35616 7.192593       22.32253 
1 1 1 8   6  32 o 50.70378 15.27809  10.06151       5.015595  10.06151       5.015595  0.000000       0.000000  50.70378 15.27809 ?        ?        ?              ?        
1 1 1 8   7  0  o 373.6858 17.08106  420.6678       38.17399  420.6678       38.17399  0.000000       0.000000  373.6858 17.08106 ?        ?        ?              ?        
1 1 1 8   7  1  o 205.8243 7.841889  125.8173       9.601494  139.8774       14.51837  114.8877       12.80043  215.9345 11.24216 195.7141 10.93594 20.22038       15.68378 
1 1 1 8   7  2  o 176.6206 7.842164  93.26048       8.221516  110.1299       12.00387  78.35501       11.28349  191.6446 10.47318 161.5966 11.67521 30.04796       15.68433 
1 1 1 8   7  3  o 412.3630 12.99460  512.6976       32.04132  526.4730       45.56689  499.2246       45.06383  417.8682 18.23324 406.8579 18.51992 11.01031       25.98920 
1 1 1 8   7  4  o 549.5488 23.49174  915.4348       77.20898  0.000000       0.000000  915.4348       77.20898  ?        ?        549.5488 23.49174 ?              ?        
1 1 1 8   7  5  o 383.5217 23.58492  458.3583       37.16463  442.8274       98.78228  460.9192       40.11175  375.8719 43.94332 391.1714 17.14582 -15.29944      47.16985 
1 1 1 8   7  6  o 702.8446 25.93925  1502.535       109.0343  1502.535       109.0343  0.000000       0.000000  702.8446 25.93925 ?        ?        ?              ?        
1 1 1 8   7  7  o 273.9733 14.03062  225.6384       22.98961  225.6384       22.98961  0.000000       0.000000  273.9733 14.03062 ?        ?        ?              ?        
1 1 1 8   7  8  o 427.4062 13.04621  548.5156       33.19500  479.9447       45.26573  628.2964       48.82578  398.5464 18.99084 456.2659 17.89307 -57.71948      26.09241 
1 1 1 8   7  9  o 150.6187 8.286220  68.79729       7.391758  60.41455       10.74542  76.32724       10.18419  141.7683 12.67354 159.4690 10.67835 -17.70073      16.57244 
1 1 1 8   7  10 o 242.6994 9.063646  173.9406       13.03194  148.7141       17.16908  208.2295       20.01682  222.3124 12.91330 263.0864 12.72185 -40.77405      18.12729 
1 1 1 8   7  11 o 239.0419 8.861094  172.3566       12.61196  175.7907       17.15093  168.3131       18.61034  241.7234 11.86377 236.3605 13.16537 5.362854       17.72219 
1 1 1 8   7  12 o 369.0080 12.36050  411.1215       27.20256  376.8724       36.95963  451.6044       40.18262  352.3117 17.54099 385.7042 17.41957 -33.39246      24.72100 
1 1 1 8   7  13 o 458.9839 15.33039  643.8482       41.81493  549.7012       57.18821  752.0049       61.29572  422.5616 22.62925 495.4062 20.68818 -72.84460      30.66079 
1 1 1 8   7  14 f 224.2024 8.512498  152.1110       11.36195  155.8835       15.46473  147.6863       16.74836  227.3447 11.37395 221.0602 12.66822 6.284546       17.02500 
1 1 1 8   7  15 o 160.1506 7.098652  77.67802       6.761309  72.41164       9.875338  82.32514       9.276594  154.9369 10.65739 165.3643 9.379951 -10.42737      14.19730 
1 1 1 8   7  16 o 161.8181 7.780206  79.88818       7.428668  73.98043       11.21424  84.50772       9.916498  156.2716 11.99895 167.3645 9.907146 -11.09294      15.56041 
1 1 1 8   7  17 o 161.2894 13.84672  82.20165       9.563352  79.08734       24.07525  82.78513       10.42077  157.1768 25.61156 165.4021 10.53447 -8.225266      27.69345 
1 1 1 8   7  18 o 369.1736 16.03076  420.8319       35.39410  0.000000       0.000000  420.8319       35.39410  ?        ?        369.1736 16.03076 ?              ?        
1 1 1 8   7  19 o 180.0283 12.03136  100.9642       10.90970  100.9323       12.46790  101.0685       22.53691  181.9748 11.45607 178.0817 21.16064 3.893066       24.06271 
1 1 1 8   7  20 o 212.0761 7.737645  137.2280       9.810123  140.9183       13.82974  133.4905       13.91790  215.0177 10.75458 209.1345 11.12760 5.883163       15.47529 
1 1 1 8   7  21 o 123.7067 13.58029  47.35132       10.04729  47.35132       10.04729  0.000000       0.000000  123.7067 13.58029 ?        ?        ?              ?        
1 1 1 8   7  22 f 194.4662 8.296814  116.3017       9.571181  115.7501       12.74457  117.0153       14.49517  194.2852 10.96830 194.6472 12.45170 -0.3620300     16.59363 
1 1 1 8   7  23 o 183.5355 7.848088  101.3500       8.517552  86.84593       11.11574  121.9779       13.25626  168.0025 11.06309 199.0685 11.13454 -31.06593      15.69618 
1 1 1 8   7  24 o 149.1806 8.098747  68.53603       7.174579  66.38523       9.534216  71.34407       10.89397  146.7429 10.86379 151.6182 12.01403 -4.875290      16.19749 
1 1 1 8   7  25 o 91.08955 12.23875  30.05016       6.204863  17.33209       9.745737  38.71974       8.046428  70.70211 21.29523 111.4770 12.06901 -40.77489      24.47750 
1 1 1 8   7  26 o 129.2716 8.741985  49.09421       6.211634  61.29415       11.77949  44.39502       7.310703  138.7040 14.20009 119.8392 10.20033 18.86484       17.48397 
1 1 1 8   7  27 o 100.1274 12.19772  36.05400       6.654566  24.58868       10.44293  43.89264       8.634751  82.43818 21.09416 117.8166 12.25455 -35.37838      24.39544 
1 1 1 8   7  28 o 100.8949 10.39410  31.98964       6.271945  0.000000       0.000000  31.98964       6.271945  ?        ?        100.8949 10.39410 ?              ?        
1 1 1 8   7  29 o 166.1410 9.943644  93.74707       9.551305  84.75787       15.00946  99.86436       12.38180  156.7208 16.01372 175.5612 11.79258 -18.84045      19.88729 
1 1 1 8   7  30 o 84.95573 15.06446  29.86697       7.881940  20.72660       10.60050  41.16838       11.78720  68.27941 22.44014 101.6321 20.10454 -33.35265      30.12893 
1 1 1 8   7  31 o 41.39878 10.66628  6.130110       3.452477  6.954773       4.700575  5.164127       5.087418  43.36773 14.94677 39.42983 15.22077 3.937904       21.33255 
1 1 1 8   8  0  o 472.1928 14.55428  674.0760       41.09973  676.6958       58.42957  671.5105       57.82278  473.0837 20.65135 471.3020 20.51414 1.781708       29.10856 
1 1 1 8   8  1  o 630.9158 26.82888  1212.763       101.2326  1212.763       101.2326  0.000000       0.000000  630.9158 26.82888 ?        ?        ?              ?        
1 1 1 8   8  2  o 40.18117 14.17373  4.230411       4.240137  0.000000       0.000000  4.230411       4.240137  ?        ?        40.18117 14.17373 ?              ?        
1 1 1 8   8  3  o 291.3477 13.85408  255.1539       24.13989  0.000000       0.000000  255.1539       24.13989  ?        ?        291.3477 13.85408 ?              ?        
1 1 1 8   8  4  o 660.6473 28.09425  1334.343       111.0026  1334.343       111.0026  0.000000       0.000000  660.6473 28.09425 ?        ?        ?              ?        
1 1 1 8   8  5  o 206.1905 11.30467  127.6207       13.94032  127.6207       13.94032  0.000000       0.000000  206.1905 11.30467 ?        ?        ?              ?        
1 1 1 8   8  6  o 246.9266 8.880853  183.7367       13.07242  167.7110       18.56535  199.4952       18.41000  236.1600 13.14470 257.6932 11.94551 -21.53328      17.76171 
1 1 1 8   8  7  o 98.39728 7.216889  28.40267       4.097186  26.71175       5.091314  31.51014       6.901954  94.37567 9.020353 102.4189 11.26797 -8.043221      14.43378 
1 1 1 8   8  8  o 189.4912 7.514761  107.5946       8.473677  105.3497       11.37445  110.3943       12.70240  187.3126 10.15353 191.6698 11.08117 -4.357239      15.02952 
1 1 1 8   8  9  o 109.7429 7.496744  36.21051       4.732554  36.25177       5.933650  36.13839       7.845558  109.9044 9.027351 109.5814 11.97128 0.3230515      14.99349 
1 1 1 8   8  10 o 387.2898 12.70826  456.5164       29.38388  430.1904       41.83716  482.1442       41.27864  376.0325 18.60332 398.5471 17.31807 -22.51459      25.41651 
1 1 1 8   8  11 o 167.0220 8.082520  83.91267       8.064979  81.46713       11.09860  86.64883       11.73957  164.4631 11.28375 169.5810 11.57521 -5.117828      16.16504 
1 1 1 8   8  12 o 215.5115 8.932450  141.7152       11.39022  159.9948       15.78983  121.8832       16.44664  230.3403 11.46202 200.6828 13.70316 29.65752       17.86490 
1 1 1 8   8  13 o 193.1702 8.299656  112.2869       9.561357  107.4643       12.94759  118.0711       14.17988  188.6679 11.47478 197.6725 11.99444 -9.004639      16.59931 
1 1 1 8   8  14 f 134.8000 7.597603  54.21611       6.058714  50.74100       7.908007  59.15501       9.427519  129.6966 10.19511 139.9033 11.26738 -10.20671      15.19521 
1 1 1 8   8  15 o 210.4035 13.33024  125.0884       13.31287  157.7092       31.52872  118.0104       14.68631  223.6439 23.57236 197.1632 12.45491 26.48068       26.66047 
1 1 1 8   8  16 o 173.0191 12.15699  85.08833       10.80656  107.8045       22.95414  78.61976       12.24892  185.3789 20.70401 160.6593 12.74811 24.71957       24.31399 
1 1 1 8   8  17 o 189.7639 12.60683  112.3913       11.76137  112.5640       13.31673  111.7787       25.07794  192.3158 11.57808 187.2120 22.39813 5.103790       25.21365 
1 1 1 8   8  18 o 185.3830 8.504752  104.8043       9.414387  96.95270       13.02245  113.4006       13.62595  178.0572 12.22889 192.7088 11.82276 -14.65158      17.00950 
1 1 1 8   8  19 o 160.0874 8.366213  78.85323       7.967288  84.77134       11.02339  72.38037       11.52847  166.6431 11.06067 153.5317 12.55530 13.11143       16.73243 
1 1 1 8   8  20 o 192.5073 8.877843  114.1600       10.13214  95.47009       14.04889  134.4185       14.62658  175.7074 13.36920 209.3073 11.68455 -33.59990      17.75569 
1 1 1 8   8  21 o 193.1285 8.634089  114.6516       9.953770  107.5607       13.59021  122.8574       14.61961  186.7309 12.16924 199.5261 12.25151 -12.79524      17.26818 
1 1 1 8   8  22 o 175.5025 11.43624  94.96139       12.00364  94.96139       12.00364  0.000000       0.000000  175.5025 11.43624 ?        ?        ?              ?        
1 1 1 8   8  23 o 45.66699 11.18396  5.024936       4.188919  -0.5661385     5.947907  10.52711       5.900431  34.71593 15.15831 56.61804 16.44839 -21.90211      22.36792 
1 1 1 8   8  24 o 142.8544 8.387457  63.14934       7.146814  57.93468       9.721705  69.28151       10.54234  136.4468 11.91332 149.2621 11.80976 -12.81528      16.77491 
1 1 1 8   8  25 o 141.8625 9.576712  63.27533       8.018984  66.44977       12.49368  61.05141       10.45723  144.3066 14.47632 139.4184 12.54152 4.888138       19.15342 
1 1 1 8   8  26 f 62.74666 11.83857  12.73484       4.279699  0.000000       0.000000  12.73484       4.279699  ?        ?        62.74666 11.83857 ?              ?        
1 1 1 8   8  27 o 137.7883 11.15513  59.98144       9.192494  0.000000       0.000000  59.98144       9.192494  ?        ?        137.7883 11.15513 ?              ?        
1 1 1 8   8  28 o 41.35265 12.01808  3.432607       4.939581  -0.8751451     7.969413  6.119931       6.294496  37.78099 16.96104 44.92432 17.03114 -7.143337      24.03615 
1 1 1 8   8  29 o 92.54446 11.85102  33.02036       5.099203  27.37675       10.78161  34.64649       5.787397  80.73858 21.81259 104.3504 9.273487 -23.61178      23.70204 
1 1 1 8   8  30 o 128.6669 7.073586  54.28247       5.438377  51.77091       7.678570  56.81041       7.703545  125.4125 10.23749 131.9213 9.764034 -6.508858      14.14717 
1 1 1 8   9  0  o 205.8254 11.70839  127.3038       14.41261  0.000000       0.000000  127.3038       14.41261  ?        ?        205.8254 11.70839 ?              ?        
1 1 1 8   9  1  o 404.4814 18.07925  495.0132       43.73461  0.000000       0.000000  495.0132       43.73461  ?        ?        404.4814 18.07925 ?              ?        
1 1 1 8   9  2  o 438.0605 19.58024  581.9959       51.29775  581.9959       51.29775  0.000000       0.000000  438.0605 19.58024 ?        ?        ?              ?        
1 1 1 8   9  3  o 407.0103 18.48230  501.8814       44.98912  501.8814       44.98912  0.000000       0.000000  407.0103 18.48230 ?        ?        ?              ?        
1 1 1 8   9  4  o 294.7699 10.27821  261.8412       18.09847  280.0292       25.97161  244.6709       25.23452  304.7620 14.24925 284.7778 14.81640 19.98416       20.55643 
1 1 1 8   9  5  o 124.5324 8.268102  46.52037       6.149350  49.35235       8.981739  44.02161       8.436806  128.0881 11.72479 120.9767 11.66084 7.111374       16.53620 
1 1 1 8   9  6  o 160.8537 8.297748  77.95272       7.964790  76.44217       11.59199  79.30358       10.96220  159.3378 12.16446 162.3697 11.28877 -3.031860      16.59550 
1 1 1 8   9  7  o 140.1773 6.842514  57.93926       5.652696  53.04609       7.284077  65.34760       8.962714  132.9089 9.163773 147.4457 10.16392 -14.53680      13.68503 
1 1 1 8   9  8  o 89.08322 9.617743  23.92382       5.102161  24.48214       7.611534  23.46826       6.875556  89.98866 14.14289 88.17777 13.03774 1.810890       19.23549 
1 1 1 8   9  9  o 280.7568 9.127000  238.1641       15.31424  240.7001       21.32804  235.4651       22.00295  282.3595 12.62996 279.1541 13.17925 3.205475       18.25400 
1 1 1 8   9  10 o 147.8379 7.551770  64.85848       6.603425  59.56613       8.600352  72.45954       10.30691  140.6482 10.22435 155.0276 11.11664 -14.37933      15.10354 
1 1 1 8   9  11 o 342.5395 11.33984  354.8619       23.13055  314.6120       31.30655  403.2459       34.32443  321.2071 16.29685 363.8719 15.77279 -42.66486      22.67969 
1 1 1 8   9  12 o 143.7331 8.743165  62.29626       7.497425  66.60144       11.08533  58.66660       10.17853  148.2697 12.50114 139.1965 12.22674 9.073227       17.48633 
1 1 1 8   9  13 o 230.2772 14.81655  170.2531       16.00399  156.5872       35.54527  173.7278       17.92348  221.3135 26.85515 239.2409 12.52681 -17.92735      29.63309 
1 1 1 8   9  14 o 46.34917 10.44075  5.953690       2.839313  5.552264       3.208756  7.402024       6.094920  42.24299 12.08853 50.45535 17.02659 -8.212357      20.88150 
1 1 1 8   9  15 o 238.1980 13.20715  173.3898       18.81455  173.3898       18.81455  0.000000       0.000000  238.1980 13.20715 ?        ?        ?              ?        
1 1 1 8   9  16 o 99.84956 8.355170  30.34035       4.937901  29.94314       6.514096  30.87691       7.570961  99.21657 10.97801 100.4826 12.59836 -1.265984      16.71034 
1 1 1 8   9  17 o 222.2749 9.082571  152.0871       11.96936  176.8937       17.09750  128.2447       16.76194  240.5159 11.88618 204.0339 13.73649 36.48196       18.16514 
1 1 1 8   9  18 o 164.2346 8.638622  83.23710       8.412573  95.33292       11.88849  71.10587       11.90588  176.5705 11.25803 151.8987 13.10572 24.67175       17.27724 
1 1 1 8   9  19 o 76.10666 11.12545  18.83325       4.977251  13.96817       7.142283  23.42648       6.939871  65.22131 17.80931 86.99200 13.33908 -21.77069      22.25090 
1 1 1 8   9  20 o 204.6864 8.632421  126.8192       10.44082  103.7032       13.79339  157.8342       15.97725  183.0640 12.59859 226.3088 11.80468 -43.24478      17.26484 
1 1 1 8   9  21 o 283.7561 10.92218  254.8645       18.50648  250.7339       26.77727  258.6418       25.60622  281.0603 15.93017 286.4519 14.94677 -5.391602      21.84437 
1 1 1 8   9  22 o 142.2632 8.468216  62.51078       7.172211  54.77258       9.807961  71.40482       10.51498  132.6763 12.36059 151.8501 11.57837 -19.17377      16.93643 
1 1 1 8   9  23 o 135.1468 11.73297  56.79013       9.483311  56.79013       9.483311  0.000000       0.000000  135.1468 11.73297 ?        ?        ?              ?        
1 1 1 8   9  24 o 107.7769 9.359793  35.71702       6.033069  0.000000       0.000000  35.71702       6.033069  ?        ?        107.7769 9.359793 ?              ?        
1 1 1 8   9  25 o 39.58994 13.56336  4.734393       3.868225  0.000000       0.000000  4.734393       3.868225  ?        ?        39.58994 13.56336 ?              ?        
1 1 1 8   9  26 o 73.41673 11.09476  17.87314       5.656444  2.476135       7.757245  35.35508       8.265789  42.14887 17.83451 104.6846 13.20247 -62.53571      22.18953 
1 1 1 8   9  27 f 54.82116 10.04977  12.44162       3.991601  -2.578765      8.657746  16.49623       4.498201  37.55106 17.17975 72.09126 10.43302 -34.54021      20.09954 
1 1 1 8   9  28 o 79.27165 11.53125  22.37420       4.529952  23.28521       9.573506  22.11138       5.142017  75.73994 20.59282 82.80335 10.38339 -7.063408      23.06251 
1 1 1 8   9  29 o 35.49658 11.14249  0.8869445      4.408301  2.799524       7.832139  0.9121859E-04  5.333306  39.55989 17.33061 31.43327 14.00966 8.126629       22.28498 
1 1 1 8   9  30 o 62.70381 10.97656  17.46289       4.101255  10.70917       8.423479  19.56135       4.695377  49.06667 19.39528 76.34094 10.28411 -27.27427      21.95312 
1 1 1 8   10 0  o 104.9979 12.10784  33.21808       7.603148  33.21808       7.603148  0.000000       0.000000  104.9979 12.10784 ?        ?        ?              ?        
1 1 1 8   10 1  o 269.6755 9.841426  219.6117       15.85778  221.2722       22.96320  218.0979       21.92537  270.5962 14.18941 268.7549 13.64094 1.841339       19.68285 
1 1 1 8   10 2  o 260.3392 9.599926  204.7019       14.93880  203.8796       21.46033  205.4751       20.80807  259.7872 13.81250 260.8913 13.33601 -1.104156      19.19985 
1 1 1 8   10 3  o 47.35213 16.43750  6.131237       5.689884  6.131237       5.689884  0.000000       0.000000  47.35213 16.43750 ?        ?        ?              ?        
1 1 1 8   10 4  o 44.57169 11.05249  4.708433       3.940654  0.4214262      5.759249  8.482305       5.403590  36.49773 15.40097 52.64565 15.85686 -16.14792      22.10497 
1 1 1 8   10 5  o 248.4623 9.178387  185.2263       13.59098  202.6597       20.26667  170.9790       18.32132  258.9948 13.08414 237.9299 12.87542 21.06488       18.35677 
1 1 1 8   10 6  o 128.1073 7.976162  49.33723       6.098800  47.38919       8.311702  51.60942       8.976637  125.3934 11.08329 130.8211 11.47333 -5.427704      15.95232 
1 1 1 8   10 7  o 204.6407 8.808171  126.4509       10.76921  128.9401       15.64421  124.2089       14.84696  206.5165 12.66638 202.7649 12.24330 3.751587       17.61634 
1 1 1 8   10 8  o 115.2111 8.693350  39.92865       5.973277  44.12399       8.797538  36.34040       8.136153  120.8088 12.17633 109.6135 12.41106 11.19534       17.38670 
1 1 1 8   10 9  o 79.58051 11.02412  19.80543       5.098387  18.57558       7.677773  20.77549       6.818828  76.44637 17.20818 82.71465 13.78418 -6.268280      22.04824 
1 1 1 8   10 10 o 171.8783 8.639602  89.61907       8.858221  88.13179       12.93672  90.93198       12.15465  170.4445 12.69098 173.3122 11.72647 -2.867737      17.27920 
1 1 1 8   10 11 o 283.1917 13.98052  244.5326       23.67827  0.000000       0.000000  244.5326       23.67827  ?        ?        283.1917 13.98052 ?              ?        
1 1 1 8   10 12 f 148.6831 13.00452  67.36750       11.56385  67.36750       11.56385  0.000000       0.000000  148.6831 13.00452 ?        ?        ?              ?        
1 1 1 8   10 13 o 160.9682 11.52333  78.78593       11.09339  78.78593       11.09339  0.000000       0.000000  160.9682 11.52333 ?        ?        ?              ?        
1 1 1 8   10 14 o 181.0904 9.149907  101.2862       9.813108  90.83028       14.38803  110.3802       13.41833  171.9175 13.99377 190.2632 11.79226 -18.34575      18.29981 
1 1 1 8   10 15 o 102.3016 10.76280  34.73112       6.018051  24.56602       9.231381  42.24414       7.936298  86.91380 18.33618 117.6895 11.27546 -30.77565      21.52559 
1 1 1 8   10 16 o 255.6118 10.32718  204.3444       15.62520  176.6171       22.50954  230.1299       21.70705  237.9417 15.81793 273.2820 13.28139 -35.34027      20.65436 
1 1 1 8   10 17 o 131.2855 9.994928  56.06506       7.406999  37.57892       10.90147  71.91755       10.09510  109.2470 16.68511 153.3240 11.00916 -44.07696      19.98986 
1 1 1 8   10 18 o 185.0453 9.112591  106.1835       10.03575  103.2852       14.81273  108.6428       13.64453  182.3619 13.58172 187.7287 12.15294 -5.366821      18.22518 
1 1 1 8   10 19 o 107.4533 9.702873  36.77789       5.836614  25.29653       8.082466  49.28978       8.437406  88.31531 15.88660 126.5913 11.14446 -38.27596      19.40575 
1 1 1 8   10 20 o 34.55553 10.48814  -0.3249768     4.067095  -6.183021      6.944510  2.733240       5.017639  31.40929 14.71584 37.70178 14.94820 -6.292494      20.97629 
1 1 1 8   10 21 o 69.16395 11.85265  16.75124       5.139675  9.225307       8.142618  21.73563       6.626583  55.06219 19.61804 83.26571 13.30691 -28.20352      23.70530 
1 1 1 8   10 22 o 83.29034 15.18970  22.71549       7.287623  0.000000       0.000000  22.71549       7.287623  ?        ?        83.29034 15.18970 ?              ?        
1 1 1 8   10 23 o 50.43798 16.98555  8.096730       6.065454  0.000000       0.000000  8.096730       6.065454  ?        ?        50.43798 16.98555 ?              ?        
1 1 1 8   10 24 o 47.38222 18.79386  5.502656       7.934402  5.502656       7.934402  0.000000       0.000000  47.38222 18.79386 ?        ?        ?              ?        
1 1 1 8   10 25 o 97.25099 11.99553  34.72059       6.359751  22.80882       9.916103  43.04412       8.289091  78.31043 20.81543 116.1916 11.92850 -37.88113      23.99107 
1 1 1 8   10 26 o 125.6484 10.21191  53.13837       7.441389  51.54069       11.88673  54.16805       9.542652  122.2860 16.25321 129.0108 12.36792 -6.724785      20.42382 
1 1 1 8   10 27 o 84.88498 12.46013  28.87706       6.042195  19.41638       9.785794  34.70610       7.681275  67.84953 21.49928 101.9204 12.60160 -34.07088      24.92026 
1 1 1 8   10 28 o 58.53753 11.77815  14.04083       4.480626  10.10015       7.308039  16.41436       5.671691  50.22646 18.48962 66.84860 14.59566 -16.62214      23.55631 
1 1 1 8   10 29 o 58.67862 13.45763  15.11583       5.185159  17.20158       9.233147  14.15503       6.266645  59.02727 20.90543 58.32998 16.95271 0.6972923      26.91526 
1 1 1 8   11 0  o 93.33629 8.816077  26.57812       4.857477  24.66330       7.325789  28.08052       6.489081  90.21224 13.57821 96.46033 11.24833 -6.248085      17.63215 
1 1 1 8   11 1  o 264.0919 9.732064  211.9627       15.33179  201.5832       22.11423  221.5693       21.27495  257.6940 14.34899 270.4898 13.15138 -12.79578      19.46413 
1 1 1 8   11 2  o 282.6801 10.06566  242.3744       17.00963  249.9273       24.49405  235.3394       23.63920  286.9183 14.27434 278.4419 14.19554 8.476349       20.13132 
1 1 1 8   11 3  o 75.29054 14.29337  17.76455       6.200681  0.000000       0.000000  17.76455       6.200681  ?        ?        75.29054 14.29337 ?              ?        
1 1 1 8   11 4  o 131.8218 7.587348  52.68839       5.921250  43.78308       8.310942  61.86880       8.438336  120.3607 11.54567 143.2830 9.847272 -22.92230      15.17470 
1 1 1 8   11 5  o 38.69491 10.92623  2.329363       3.794830  2.783870       5.723382  1.972799       5.069344  40.33895 15.97402 37.05087 14.91175 3.288078       21.85245 
1 1 1 8   11 6  o 185.1241 8.774720  105.1312       9.594023  90.15016       13.95278  118.5665       13.21339  172.2233 13.54636 198.0249 11.15702 -25.80164      17.54944 
1 1 1 8   11 7  o 186.1154 8.824132  106.0156       9.735022  95.14281       14.22696  115.5889       13.34968  176.8438 13.45166 195.3871 11.42428 -18.54326      17.64826 
1 1 1 8   11 8  o 120.6049 11.84443  44.12865       8.543294  0.000000       0.000000  44.12865       8.543294  ?        ?        120.6049 11.84443 ?              ?        
1 1 1 8   11 9  o 220.5414 14.54132  144.8256       15.47059  165.7953       35.00297  139.7348       17.24655  227.0979 25.77184 213.9848 13.47637 13.11311       29.08265 
1 1 1 8   11 10 o 401.1954 18.14021  500.8829       43.52559  500.8829       43.52559  0.000000       0.000000  401.1954 18.14021 ?        ?        ?              ?        
1 1 1 8   11 11 o 86.18243 10.41218  22.53617       5.366695  22.53617       5.366695  0.000000       0.000000  86.18243 10.41218 ?        ?        ?              ?        
1 1 1 8   11 12 o 116.3829 8.057573  40.59919       5.507271  37.90232       7.052714  44.81314       8.816001  111.6669 10.56052 121.0989 12.17265 -9.432007      16.11515 
1 1 1 8   11 13 o 118.3291 7.849896  41.49687       5.442459  37.09284       6.906355  48.71301       8.840487  110.4083 10.45926 126.2500 11.70843 -15.84170      15.69979 
1 1 1 8   11 14 o 114.8875 7.865503  40.19817       5.277791  39.74636       6.758118  40.90453       8.450056  114.3182 9.884713 115.4569 12.23752 -1.138641      15.73101 
1 1 1 8   11 15 o 37.60746 10.39621  2.910755       3.283722  3.363249       4.027483  2.013483       5.671381  36.91796 13.70039 38.29697 15.64047 -1.379013      20.79243 
1 1 1 8   11 16 o 120.4113 7.371343  42.50803       5.198013  34.43064       6.621245  55.48220       8.391584  106.1144 10.43324 134.7083 10.41606 -28.59389      14.74269 
1 1 1 8   11 17 o 33.91774 10.57514  -1.305151      4.220575  -3.918692      6.578757  0.5229425      5.502099  32.64257 14.94935 35.19291 14.96168 -2.550339      21.15029 
1 1 1 8   11 18 o 44.71605 11.90487  5.070970       4.325768  5.379272       6.311121  4.797788       5.940781  45.61680 17.10631 43.81530 16.56134 1.801502       23.80974 
1 1 1 8   11 19 o 136.4377 9.525403  59.67023       7.570998  48.89489       11.29089  68.47304       10.20524  124.1243 15.20986 148.7511 11.47141 -24.62683      19.05081 
1 1 1 8   11 20 o 126.9490 10.94744  49.83978       8.311667  0.000000       0.000000  49.83978       8.311667  ?        ?        126.9490 10.94744 ?              ?        
1 1 1 8   11 21 o 148.7671 9.778666  72.53528       8.350946  54.84893       12.47324  86.90351       11.24247  130.3252 16.00311 167.2090 11.24231 -36.88374      19.55733 
1 1 1 8   11 22 o 139.4984 16.01610  63.45141       13.36203  63.45141       13.36203  0.000000       0.000000  139.4984 16.01610 ?        ?        ?              ?        
1 1 1 8   11 23 o 160.8707 9.479447  81.99418       9.048326  92.33965       13.90502  74.39617       11.91644  169.2776 13.73491 152.4637 13.06874 16.81389       18.95889 
1 1 1 8   11 24 o 65.22466 12.84251  16.50814       5.586781  8.156110       9.519765  20.89575       6.899921  52.24963 20.62979 78.19968 15.30137 -25.95006      25.68502 
1 1 1 8   11 25 o 98.90018 17.81880  35.43322       10.15188  35.43322       10.15188  0.000000       0.000000  98.90018 17.81880 ?        ?        ?              ?        
1 1 1 8   11 26 o 87.07146 11.04932  26.45702       5.334903  29.70387       9.211746  24.81842       6.544070  88.31107 18.05076 85.83184 12.74833 2.479225       22.09863 
1 1 1 8   11 27 o 52.19062 10.86453  10.90260       4.336254  2.307223       6.922617  16.45282       5.562791  37.40369 16.34198 66.97755 14.32102 -29.57387      21.72906 
1 1 1 8   11 28 o 77.10001 10.52138  23.97103       4.972517  9.319324       6.944758  39.38462       7.123033  46.99057 17.87125 107.2095 11.10927 -60.21889      21.04275 
1 1 1 8   12 0  o 138.9910 7.956703  58.03448       6.582295  66.38030       9.804058  51.18515       8.881683  148.0397 11.07341 129.9423 11.42874 18.09747       15.91341 
1 1 1 8   12 1  o 41.65281 10.12569  3.920616       3.584671  -2.686523      5.619241  8.454465       4.654838  31.46481 14.17351 51.84081 14.46477 -20.37600      20.25137 
1 1 1 8   12 2  o 83.04029 9.568425  20.85292       4.581278  26.62665       7.039108  16.61007       6.034178  93.56798 12.57894 72.51260 14.42183 21.05537       19.13685 
1 1 1 8   12 3  o 87.34514 9.600296  23.21279       4.825954  29.65272       7.302866  18.22028       6.430016  98.74738 12.36578 75.94291 14.68844 22.80447       19.20059 
1 1 1 8   12 4  o 64.14724 15.55527  13.13529       5.906062  0.000000       0.000000  13.13529       5.906062  ?        ?        64.14724 15.55527 ?              ?        
1 1 1 8   12 5  f 61.60770 11.11114  11.35374       4.342734  18.80597       6.618412  5.719358       5.754845  77.06186 14.89943 46.15355 16.48747 30.90831       22.22228 
1 1 1 8   12 6  f 110.7456 11.58801  37.29712       7.675062  0.000000       0.000000  37.29712       7.675062  ?        ?        110.7456 11.58801 ?              ?        
1 1 1 8   12 7  o 119.9175 8.526677  44.00341       6.075012  42.16214       9.008403  45.53922       8.227353  117.4582 12.82384 122.3767 11.24126 -4.918503      17.05335 
1 1 1 8   12 8  o 94.24384 14.26585  27.32689       8.040754  27.32689       8.040754  0.000000       0.000000  94.24384 14.26585 ?        ?        ?              ?        
1 1 1 8   12 9  o 117.1388 8.945415  41.58569       6.032863  58.85345       9.081030  27.94402       8.071441  139.0431 10.92042 95.23454 14.17132 43.80858       17.89083 
1 1 1 8   12 10 o 46.11185 10.43030  6.544735       3.433875  8.869393       4.364335  2.766967       5.563604  52.70000 13.71488 39.52370 15.71835 13.17630       20.86060 
1 1 1 8   12 11 o 81.28230 8.968716  20.91611       4.063449  21.86368       5.141266  19.33907       6.632653  84.76146 10.14204 77.80313 14.79495 6.958328       17.93743 
1 1 1 8   12 12 o 42.35295 10.48467  5.098661       3.237223  5.776286       4.024796  3.857047       5.448068  43.43713 13.79045 41.26878 15.79673 2.168350       20.96935 
1 1 1 8   12 13 o 121.1132 7.892619  44.31805       5.667320  40.39184       7.440279  49.74441       8.746938  114.8985 10.82751 127.3279 11.48646 -12.42944      15.78524 
1 1 1 8   12 14 o 37.61242 10.16222  3.300019       3.045752  3.843577       3.632001  2.012001       5.590932  37.24279 13.12005 37.98205 15.52247 -0.7392540     20.32444 
1 1 1 8   12 15 o 71.95454 8.926426  14.79971       3.587808  11.72844       4.326550  21.56159       6.419726  60.56147 12.36364 83.34760 12.87885 -22.78614      17.85285 
1 1 1 8   12 16 o 178.9547 8.733706  98.75530       9.306221  86.90078       12.67275  112.6306       13.71038  167.1977 12.67344 190.7117 12.02059 -23.51405      17.46741 
1 1 1 8   12 17 o 119.1155 8.713283  44.26999       6.183069  41.81512       8.971215  46.49118       8.533552  115.7149 12.96330 122.5160 11.64637 -6.801140      17.42657 
1 1 1 8   12 18 o 83.57366 9.054527  21.17469       4.320769  16.21822       5.537727  28.88742       6.907956  70.79569 13.57304 96.35163 11.98793 -25.55594      18.10905 
1 1 1 8   12 19 o 125.4101 16.23338  50.80749       12.17552  50.80749       12.17552  0.000000       0.000000  125.4101 16.23338 ?        ?        ?              ?        
1 1 1 8   12 20 o 137.6567 12.29817  59.56070       10.12475  59.56070       10.12475  0.000000       0.000000  137.6567 12.29817 ?        ?        ?              ?        
1 1 1 8   12 21 o 131.6492 10.03159  54.73198       7.654940  60.49682       12.69687  51.43990       9.594858  135.9841 15.61214 127.3144 12.60128 8.669693       20.06318 
1 1 1 8   12 22 o 164.4214 10.04036  88.12064       9.589779  88.59810       15.45494  87.82171       12.22863  163.0941 15.84465 165.7486 12.33621 -2.654434      20.08072 
1 1 1 8   12 23 o 45.71778 12.85802  5.433990       4.904636  6.930425       9.035204  4.808811       5.839975  49.47372 19.90907 41.96183 16.27710 7.511894       25.71604 
1 1 1 8   12 24 o 72.56994 12.86903  21.03173       5.377905  16.11595       10.70805  22.68992       6.219143  62.33408 22.46646 82.80579 12.55809 -20.47171      25.73806 
1 1 1 8   12 25 o 66.64955 13.93909  17.58557       5.544221  21.01534       10.52699  16.26905       6.522065  67.97076 22.36334 65.32834 16.64553 2.642418       27.87817 
1 1 1 8   12 26 o 59.24705 17.29782  14.36822       6.511152  14.36822       6.511152  0.000000       0.000000  59.24705 17.29782 ?        ?        ?              ?        
1 1 1 8   13 0  o 117.4161 7.819184  40.87409       5.415750  49.24086       8.553205  35.27479       6.997079  127.1491 11.24784 107.6831 10.86483 19.46599       15.63837 
1 1 1 8   13 1  o 62.36810 10.06329  13.08886       4.137362  3.390187       6.247296  20.66588       5.521857  42.36355 16.71657 82.37265 11.20871 -40.00910      20.12658 
1 1 1 8   13 2  o 44.59186 11.29838  5.181010       3.744385  6.438314       6.047149  4.399200       4.768493  47.99719 16.92704 41.18652 14.96958 6.810669       22.59675 
1 1 1 8   13 3  o 95.51662 11.63396  27.84361       6.645882  0.000000       0.000000  27.84361       6.645882  ?        ?        95.51662 11.63396 ?              ?        
1 1 1 8   13 4  o 56.06068 15.63053  10.04932       5.437490  0.000000       0.000000  10.04932       5.437490  ?        ?        56.06068 15.63053 ?              ?        
1 1 1 8   13 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 8   13 6  o 177.3131 12.64794  96.51987       13.41242  96.51987       13.41242  0.000000       0.000000  177.3131 12.64794 ?        ?        ?              ?        
1 1 1 8   13 7  o 37.42067 15.89170  0.5549784      6.195237  0.5549784      6.195237  0.000000       0.000000  37.42067 15.89170 ?        ?        ?              ?        
1 1 1 8   13 8  o 186.4995 8.768600  107.3573       9.723756  101.7328       14.29766  112.1976       13.26344  181.6146 13.16339 191.3844 11.58786 -9.769852      17.53720 
1 1 1 8   13 9  o 73.31158 10.64207  17.34084       4.509145  18.62871       6.348927  16.03002       6.405233  76.29676 14.44275 70.32639 15.63400 5.970367       21.28415 
1 1 1 8   13 10 o 77.67682 10.63599  20.24560       4.606020  15.50650       7.509822  23.10338       5.831700  68.55038 18.06397 86.80325 11.23344 -18.25286      21.27199 
1 1 1 8   13 11 o 92.78639 8.065333  26.22944       4.370231  25.42756       5.571224  27.51216       7.046276  91.20650 10.21359 94.36629 12.48523 -3.159798      16.13067 
1 1 1 8   13 12 o 114.9686 7.620130  40.55334       5.162872  40.51287       6.753590  40.61026       8.008585  115.1522 9.806550 114.7850 11.66607 0.3671799      15.24026 
1 1 1 8   13 13 o 86.05479 8.628636  21.75010       4.181342  15.61735       5.264760  32.22712       6.881290  69.83617 13.08611 102.2734 11.25021 -32.43725      17.25727 
1 1 1 8   13 14 o 90.39995 8.232063  24.58574       4.356987  22.08992       5.522312  28.70114       7.091213  84.67558 10.90477 96.12431 12.33505 -11.44873      16.46413 
1 1 1 8   13 15 o 113.3434 9.491187  40.31424       6.314144  40.11352       9.892623  40.45222       8.202164  112.5838 14.69228 114.1030 12.01947 -1.519119      18.98237 
1 1 1 8   13 16 o 59.64864 11.03972  11.74684       3.940652  11.61082       5.130662  11.94251       6.153628  59.41841 14.55342 59.87888 16.60421 -0.4604683     22.07944 
1 1 1 8   13 17 o 107.0037 10.88455  35.48688       6.965549  35.48688       6.965549  0.000000       0.000000  107.0037 10.88455 ?        ?        ?              ?        
1 1 1 8   13 18 o 53.35250 10.47585  9.564895       3.692656  13.26698       4.989306  5.080714       5.491091  63.60965 13.53107 43.09535 15.99638 20.51430       20.95171 
1 1 1 8   13 19 o 78.74096 9.167492  19.06565       4.132833  16.13094       5.185019  24.17836       6.843747  70.37949 12.78961 87.10242 13.13764 -16.72293      18.33498 
1 1 1 8   13 20 o 103.7877 8.858024  34.67692       5.448700  37.24868       7.439656  31.70144       8.002324  108.5137 11.46363 99.06165 13.50717 9.452034       17.71605 
1 1 1 8   13 21 o 72.98819 11.75873  18.65325       5.015425  20.85297       7.377322  16.76286       6.838995  77.15942 16.48720 68.81696 16.77030 8.342468       23.51746 
1 1 1 8   13 22 o 86.70696 11.31169  26.16438       5.594999  29.47090       8.679843  23.81384       7.318290  90.94860 16.56810 82.46532 15.40505 8.483276       22.62338 
1 1 1 8   13 23 o 28.37549 9.244545  -2.282765      3.554899  -2.016399      5.620380  -2.460386      4.589577  30.14156 13.80898 26.60943 12.29466 3.532135       18.48909 
1 1 1 8   13 24 o 51.35294 13.28325  10.20149       5.051035  13.22250       8.936526  8.783326       6.122871  54.95414 20.40517 47.75173 17.01200 7.202404       26.56651 
1 1 1 8   13 25 o 62.62695 11.64273  20.80401       6.495737  -12.80585      15.92526  27.51179       7.114471  38.12453 18.86281 87.12936 13.65312 -49.00483      23.28547 
1 1 1 8   14 0  o 88.33988 8.979310  24.90725       4.422982  22.07860       7.111631  26.69157       5.648275  83.10032 14.85456 93.57944 10.09228 -10.47913      17.95862 
1 1 1 8   14 1  o 115.3559 10.34055  40.60130       7.133944  0.000000       0.000000  40.60130       7.133944  ?        ?        115.3559 10.34055 ?              ?        
1 1 1 8   14 2  o 182.4785 12.64735  102.6317       13.80249  102.6317       13.80249  0.000000       0.000000  182.4785 12.64735 ?        ?        ?              ?        
1 1 1 8   14 3  o 76.80572 15.75660  19.08927       6.994980  19.08927       6.994980  0.000000       0.000000  76.80572 15.75660 ?        ?        ?              ?        
1 1 1 8   14 4  o 113.0198 8.610697  40.65121       5.580628  33.39475       8.728314  45.66876       7.257950  103.6509 14.08026 122.3886 9.915774 -18.73767      17.22139 
1 1 1 8   14 5  o 71.73682 10.71099  16.66244       4.347398  16.47296       7.043408  16.77905       5.525535  70.86774 16.86276 72.60589 13.21167 -1.738152      21.42197 
1 1 1 8   14 6  f 33.36063 14.33381  -0.1517207E-03 5.147489  0.000000       0.000000  -0.1517207E-03 5.147489  ?        ?        33.36063 14.33381 ?              ?        
1 1 1 8   14 7  o 161.1089 8.488561  79.00934       8.123073  92.38580       12.27901  68.59965       10.83208  173.1358 11.85852 149.0819 12.14900 24.05383       16.97712 
1 1 1 8   14 8  o 100.4201 13.84535  31.46468       8.315171  31.46468       8.315171  0.000000       0.000000  100.4201 13.84535 ?        ?        ?              ?        
1 1 1 8   14 9  o 42.24302 11.29260  4.384852       3.894911  4.329998       5.802159  4.429847       5.254886  42.67665 16.31001 41.80939 15.62290 0.8672600      22.58521 
1 1 1 8   14 10 o 158.0742 8.709761  77.77543       8.165815  75.28857       12.23723  79.77165       10.96383  155.3804 13.16863 160.7680 11.40293 -5.387604      17.41952 
1 1 1 8   14 11 o 103.9558 8.078737  33.56357       4.866674  34.08710       6.198398  32.72210       7.858280  105.4590 9.827650 102.4526 12.82502 3.006355       16.15747 
1 1 1 8   14 12 f 73.21822 9.447635  16.07828       3.951923  12.81778       4.939080  21.88010       6.588491  62.83880 13.54159 83.59763 13.17789 -20.75883      18.89527 
1 1 1 8   14 13 o 111.0445 9.887320  37.95025       6.380551  43.04789       10.57072  35.02843       8.002872  116.2306 15.20680 105.8584 12.64079 10.37213       19.77464 
1 1 1 8   14 14 o 30.08407 12.44315  1.005549       3.648457  1.005549       3.648457  0.000000       0.000000  30.08407 12.44315 ?        ?        ?              ?        
1 1 1 8   14 15 o 111.9360 10.60398  38.82589       7.098802  38.82589       7.098802  0.000000       0.000000  111.9360 10.60398 ?        ?        ?              ?        
1 1 1 8   14 16 o 63.59925 10.19115  12.61253       3.701378  9.944833       4.620894  17.38850       6.182853  54.77552 14.04044 72.42298 14.77513 -17.64746      20.38231 
1 1 1 8   14 17 o 58.99669 9.743204  9.899657       3.192735  7.025718       3.773622  17.13912       5.989255  46.23469 13.06751 71.75868 14.45545 -25.52399      19.48641 
1 1 1 8   14 18 f 123.5429 9.538861  48.22556       6.964213  58.87292       10.83446  40.72904       9.091096  134.9345 13.42573 112.1513 13.55394 22.78326       19.07772 
1 1 1 8   14 19 o 113.0165 8.395757  40.43712       5.619102  33.56268       7.509925  49.18067       8.469558  101.9610 12.31559 124.0719 11.41408 -22.11095      16.79151 
1 1 1 8   14 20 o 29.43821 9.271100  -0.4240519     3.053992  -0.1028588     3.626849  -1.206805      5.661855  27.15795 11.84807 31.71847 14.26312 -4.560520      18.54220 
1 1 1 8   14 21 o 131.5733 8.422493  57.07242       6.608291  53.96293       8.938859  60.82003       9.813298  127.8765 11.68813 135.2700 12.13018 -7.393471      16.84499 
1 1 1 8   14 22 o 82.17639 13.26934  26.04558       6.019600  31.11516       10.80604  23.76459       7.248399  84.48933 21.37056 79.86346 15.73534 4.625862       26.53868 
1 1 1 8   14 23 o 59.37045 13.84429  15.36233       5.345317  17.49265       10.61933  14.63941       6.186148  58.53419 22.13806 60.20670 16.63021 -1.672501      27.68858 
1 1 1 8   15 0  o 64.34972 9.378488  12.64176       3.609323  12.64176       3.609323  0.000000       0.000000  64.34972 9.378488 ?        ?        ?              ?        
1 1 1 8   15 1  f 149.2290 6.391786  67.08839       5.454080  65.20908       6.744344  70.64030       9.271932  146.6391 7.690304 151.8188 10.21170 -5.179718      12.78357 
1 1 1 8   15 2  o 54.45718 10.92869  8.699730       3.496394  12.68664       6.431169  7.026868       4.165830  61.97609 16.88966 46.93828 13.87387 15.03781       21.85738 
1 1 1 8   15 3  o 36.70081 9.600554  3.048400       3.143407  -4.697031      6.095444  5.854525       3.668901  30.28111 14.05352 43.12051 13.08362 -12.83940      19.20111 
1 1 1 8   15 4  o 89.88520 8.735142  23.63840       4.401253  29.29822       8.036305  21.21341       5.260292  96.69231 13.89691 83.07809 10.58710 13.61423       17.47028 
1 1 1 8   15 5  o 35.88760 9.563666  2.465516       3.210727  -5.481007      5.991975  5.666097       3.802733  29.14566 13.65978 42.62954 13.38899 -13.48389      19.12733 
1 1 1 8   15 6  f 80.63696 10.11276  21.05239       4.526284  19.85516       7.549966  21.72412       5.655261  77.41177 16.79084 83.86214 11.27562 -6.450363      20.22553 
1 1 1 8   15 7  o 38.61842 9.694622  3.800412       3.234839  -3.793813      6.003719  6.906977       3.839890  30.88016 14.19323 46.35669 13.20965 -15.47652      19.38924 
1 1 1 8   15 8  o 206.1424 9.002944  131.5013       11.04410  145.7160       16.65978  120.3569       14.75121  215.8691 12.90425 196.4156 12.55756 19.45343       18.00589 
1 1 1 8   15 9  f 184.6928 13.43297  107.2219       14.83776  107.2219       14.83776  0.000000       0.000000  184.6928 13.43297 ?        ?        ?              ?        
1 1 1 8   15 10 o 89.05007 11.31376  24.60641       6.025424  0.000000       0.000000  24.60641       6.025424  ?        ?        89.05007 11.31376 ?              ?        
1 1 1 8   15 11 o 119.1350 9.932656  43.73643       7.077032  0.000000       0.000000  43.73643       7.077032  ?        ?        119.1350 9.932656 ?              ?        
1 1 1 8   15 12 o 92.90022 11.71215  26.97064       6.507284  26.97064       6.507284  0.000000       0.000000  92.90022 11.71215 ?        ?        ?              ?        
1 1 1 8   15 13 o 39.07144 10.12702  4.136178       3.110265  4.985802       4.439568  3.317222       4.358704  41.15162 14.50460 36.99127 14.13658 4.160347       20.25404 
1 1 1 8   15 14 o 44.22345 11.04596  5.411608       3.654709  3.371303       4.728559  8.438827       5.759745  37.78862 14.64983 50.65828 16.53588 -12.86965      22.09192 
1 1 1 8   15 15 o 31.57266 9.885352  -0.7975141     3.669705  0.1835932      4.724706  -2.289402      5.826188  31.64334 13.66470 31.50199 14.28834 0.1413498      19.77070 
1 1 1 8   15 16 o 37.80379 10.88921  2.778480       3.867912  3.141873       5.201092  2.328823       5.785580  37.89944 15.15673 37.70813 15.63883 0.1913109      21.77842 
1 1 1 8   15 17 o 31.10648 10.24192  -5.098647      4.614850  -0.7924672     7.074559  -8.288208      6.088618  35.96810 16.07539 26.24485 12.69525 9.723244       20.48384 
1 1 1 8   15 18 o 44.79460 9.915167  6.325807       3.514816  11.54094       4.747503  0.000000       5.228661  57.52832 13.94400 32.06088 14.09989 25.46744       19.83033 
1 1 1 8   15 19 o 59.09622 12.94938  13.76251       5.036941  13.33937       7.723196  14.07571       6.644504  57.71862 19.16300 60.47382 17.42196 -2.755199      25.89875 
1 1 1 8   15 20 o 38.17794 11.03597  3.443813       4.384682  -4.279628      7.932353  6.841924       5.261570  32.77504 15.47115 43.58085 15.74211 -10.80581      22.07194 
1 1 1 8   15 21 o 50.73925 11.63554  10.87720       4.991859  -0.4572979E-02 8.586751  16.43218       6.135086  36.80207 16.93688 64.67642 15.95885 -27.87435      23.27107 
1 1 1 8   16 0  o 197.5800 7.092028  117.3337       8.039895  110.6690       9.928527  130.0285       13.70272  190.2990 8.723727 204.8611 11.18410 -14.56212      14.18406 
1 1 1 8   16 1  o 142.0387 6.381262  60.03164       5.267743  54.94166       6.596790  68.98888       8.751081  134.2418 8.216721 149.8357 9.765630 -15.59384      12.76252 
1 1 1 8   16 2  o 45.06396 8.889601  6.367525       2.895623  10.79501       3.898634  0.9200716      4.324449  58.00891 11.64225 32.11902 13.43719 25.88988       17.77920 
1 1 1 8   16 3  o 90.13455 7.127818  25.57853       3.732945  28.13671       4.907186  22.06489       5.751027  95.97217 8.549503 84.29694 11.40742 11.67522       14.25564 
1 1 1 8   16 4  o 104.0125 9.914166  36.63366       5.529446  27.60826       8.967204  42.17081       7.023720  91.02585 17.09986 116.9991 10.03780 -25.97321      19.82833 
1 1 1 8   16 5  o 147.6461 8.342723  66.69155       7.265809  75.72124       11.48234  60.66142       9.383344  155.5379 12.34377 139.7542 11.22655 15.78363       16.68545 
1 1 1 8   16 6  o 150.4949 8.009849  67.00882       6.964452  84.30958       11.87023  57.92700       8.600287  164.1707 12.08974 136.8191 10.51042 27.35159       16.01970 
1 1 1 8   16 7  o 44.64321 11.00222  6.116803       3.652692  2.701553       6.574880  7.641445       4.392993  40.87841 16.78414 48.40800 14.22983 -7.529594      22.00444 
1 1 1 8   16 8  o 175.4133 11.43642  96.12293       11.99773  0.000000       0.000000  96.12293       11.99773  ?        ?        175.4133 11.43642 ?              ?        
1 1 1 8   16 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 8   16 10 f 65.36189 18.80944  14.97980       7.748819  14.97980       7.748819  0.000000       0.000000  65.36189 18.80944 ?        ?        ?              ?        
1 1 1 8   16 11 o 117.8555 9.036715  44.45515       6.325909  38.54871       8.889968  50.51338       9.003485  109.4182 13.58515 126.2928 11.92026 -16.87461      18.07343 
1 1 1 8   16 12 o 79.01640 11.47790  20.45808       5.341014  30.43040       8.300451  13.41158       6.977348  96.43653 14.39176 61.59628 17.88423 34.84025       22.95579 
1 1 1 8   16 13 o 91.82718 11.66046  30.47929       5.971001  21.22350       9.084526  37.51907       7.922737  75.66383 19.83388 107.9905 12.26714 -32.32668      23.32093 
1 1 1 8   16 14 o 51.64682 10.54825  4.676405       4.434777  20.13104       7.234967  -4.625109      5.612857  75.35751 16.50969 27.93613 13.13364 47.42139       21.09650 
1 1 1 8   16 15 o 73.82394 10.48046  19.35791       4.425683  21.33361       5.737064  16.45427       6.955047  80.86349 11.86290 66.78439 17.28096 14.07910       20.96091 
1 1 1 8   16 16 o 125.6207 10.01377  55.29828       7.288013  47.14194       11.08556  61.50721       9.672049  114.8355 16.14117 136.4059 11.85602 -21.57045      20.02755 
1 1 1 8   16 17 o 33.81554 9.795464  2.039405       3.427610  4.820314       4.264928  -3.032943      5.760005  38.49658 14.13189 29.13449 13.56813 9.362085       19.59093 
1 1 1 8   16 18 o 32.67123 10.45886  -0.3586246     4.334539  -0.1629427E-03 6.700590  -0.6165697     5.684016  34.09906 15.40778 31.24340 14.14747 2.855654       20.91771 
1 1 1 8   16 19 o 43.92689 16.51526  7.505013       5.889956  0.000000       0.000000  7.505013       5.889956  ?        ?        43.92689 16.51526 ?              ?        
1 1 1 8   17 0  o 69.83119 8.246336  16.18675       3.221896  19.42338       4.303970  12.06101       4.859305  79.36301 9.067860 60.29937 13.77614 19.06365       16.49267 
1 1 1 8   17 1  o 61.97561 8.751808  12.23190       3.179457  9.836620       4.297599  15.12815       4.725688  54.52236 13.29851 69.42886 11.38096 -14.90650      17.50362 
1 1 1 8   17 2  o 83.47807 7.546780  22.22091       3.673450  24.93777       4.906847  18.75666       5.540818  89.88311 9.128054 77.07303 12.02057 12.81008       15.09356 
1 1 1 8   17 3  o 94.26746 7.110417  27.47525       3.961520  26.62760       5.186589  28.66224       6.137587  92.77815 9.347378 95.75677 10.71721 -2.978615      14.22083 
1 1 1 8   17 4  o 210.3803 7.691514  139.2511       9.246257  140.7249       11.55182  136.6236       15.42469  213.4178 9.050515 207.3428 12.43888 6.075089       15.38303 
1 1 1 8   17 5  f 131.7199 7.587672  54.51365       5.943676  47.87598       8.365200  61.28120       8.446647  123.2420 11.34936 140.1977 10.07389 -16.95569      15.17534 
1 1 1 8   17 6  o 83.71794 9.676208  21.81986       4.844735  21.81986       4.844735  0.000000       0.000000  83.71794 9.676208 ?        ?        ?              ?        
1 1 1 8   17 7  o 112.1925 8.533759  38.90755       5.725988  38.90755       5.725988  0.000000       0.000000  112.1925 8.533759 ?        ?        ?              ?        
1 1 1 8   17 8  o 35.67228 10.76200  0.9010413      4.157625  -2.931795      6.769337  3.222636       5.268405  33.16628 15.18006 38.17827 15.25937 -5.011990      21.52400 
1 1 1 8   17 9  o 86.87197 10.95245  25.56028       5.532172  26.82948       8.373741  24.57725       7.369472  87.63148 16.58504 86.11246 14.30949 1.519012       21.90491 
1 1 1 8   17 10 o 67.59269 15.77322  16.10398       6.259848  0.000000       0.000000  16.10398       6.259848  ?        ?        67.59269 15.77322 ?              ?        
1 1 1 8   17 11 o 60.27661 9.336567  12.08061       4.604633  -4.631006      6.835160  25.96679       6.230615  31.13819 14.59224 89.41504 11.65129 -58.27685      18.67313 
1 1 1 8   17 12 o 62.22106 12.42020  15.03365       4.920110  11.79662       7.759204  17.21047       6.362887  55.43730 19.19797 69.00482 15.76334 -13.56752      24.84039 
1 1 1 8   17 13 o 96.03359 8.961022  31.12183       5.133149  31.32525       7.038952  30.89078       7.501879  96.80257 12.15835 95.26461 13.16716 1.537964       17.92204 
1 1 1 8   17 14 o 102.6317 8.429416  34.66211       5.081732  27.04882       6.697508  44.99205       7.801458  88.99361 12.58369 116.2698 11.21922 -27.27618      16.85883 
1 1 1 8   17 15 o 75.19197 11.84967  19.30038       5.328733  19.30038       5.328733  0.000000       0.000000  75.19197 11.84967 ?        ?        ?              ?        
1 1 1 8   17 16 o 58.06421 17.14280  14.03399       6.363393  0.000000       0.000000  14.03399       6.363393  ?        ?        58.06421 17.14280 ?              ?        
1 1 1 8   18 0  o 68.33067 8.237337  15.14851       3.277856  13.17779       4.465581  17.45077       4.826617  62.79796 12.33021 73.86338 10.92616 -11.06542      16.47467 
1 1 1 8   18 1  o 24.88176 8.009248  -1.844225      2.640874  -0.7899383     3.671983  -2.973820      3.800870  26.20975 11.65694 23.55377 10.98672 2.655989       16.01850 
1 1 1 8   18 2  o 31.62481 12.69360  2.022042       3.662576  0.000000       0.000000  2.022042       3.662576  ?        ?        31.62481 12.69360 ?              ?        
1 1 1 8   18 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 8   18 4  o 40.92886 16.90122  3.695620       6.715324  3.695620       6.715324  0.000000       0.000000  40.92886 16.90122 ?        ?        ?              ?        
1 1 1 8   18 5  o 38.54948 9.747313  4.633971       2.833569  4.517464       3.811706  4.777887       4.236399  37.95596 13.43323 39.14300 14.12759 -1.187035      19.49463 
1 1 1 8   18 6  o 69.05472 8.335441  15.54384       3.335425  12.86002       4.429223  19.05943       5.069314  61.47984 12.47260 76.62959 11.06131 -15.14976      16.67088 
1 1 1 8   18 7  o 49.88857 9.112787  8.885413       3.078469  13.65544       4.193877  3.312503       4.533111  63.85125 11.40075 35.92589 14.21951 27.92536       18.22557 
1 1 1 8   18 8  o 54.26921 8.971048  10.52444       3.039564  14.27218       4.143573  6.158214       4.472423  66.25067 10.45775 42.28775 14.57924 23.96292       17.94210 
1 1 1 8   18 9  o 30.13681 9.128261  1.051198       2.878262  1.855346       3.521277  -0.5677267     4.996267  30.24033 12.33415 30.03329 13.45992 0.2070370      18.25652 
1 1 1 8   18 10 o 46.82988 9.752647  8.441781       3.102288  10.48593       3.841021  4.606268       5.261406  54.79668 12.04853 38.86308 15.33915 15.93360       19.50529 
1 1 1 8   18 11 o 39.97184 10.72410  5.383871       3.536412  4.462505       4.857397  6.423073       5.158672  37.75547 14.78932 42.18821 15.53388 -4.432739      21.44820 
1 1 1 8   18 12 o 39.80093 11.22626  5.091733       3.919396  6.670430       6.402029  4.145311       4.956905  42.72097 16.90176 36.88089 14.77991 5.840080       22.45251 
1 1 1 8   19 0  o 40.95025 8.648039  5.559813       2.591803  1.636398       3.658890  9.511111       3.671869  29.87649 12.41753 52.02401 12.03990 -22.14752      17.29608 
1 1 1 8   19 1  o 26.62292 11.60501  0.2521887      3.473124  0.2521887      3.473124  0.000000       0.000000  26.62292 11.60501 ?        ?        ?              ?        
1 1 1 8   19 2  o 23.83091 7.683341  -1.898740      2.504106  0.3662735      3.530317  -4.192268      3.552468  26.98612 11.73243 20.67570 9.923958 6.310419       15.36668 
1 1 1 8   19 3  o 63.18070 8.446936  13.63884       3.105587  10.83269       4.176723  17.10847       4.644324  54.85430 12.94082 71.50710 10.85993 -16.65281      16.89387 
1 1 1 8   19 4  o 54.81042 8.948249  10.77770       2.909438  13.61514       4.203549  8.168414       4.031005  62.55972 11.66415 47.06114 13.57321 15.49858       17.89650 
1 1 1 8   19 5  o 66.27749 8.657512  15.71235       3.278208  17.58955       4.367296  13.28956       4.961517  72.87240 10.02082 59.68258 14.12067 13.18982       17.31502 
1 1 1 8   19 6  o 33.34851 9.152352  3.174655       2.640012  2.004017       3.623243  4.499542       3.854566  30.21986 12.43975 36.47717 13.42813 -6.257309      18.30470 
1 1 1 8   19 7  o 48.00479 10.32108  9.762048       3.654821  3.289974       6.657086  12.55451       4.372767  37.35680 16.17590 58.65279 12.82339 -21.29599      20.64217 
1 1 1 9   0  0  o 251.7758 30.34435  200.8338       43.93311  0.000000       0.000000  200.8338       43.93311  251.7758 30.34435 251.7758 30.34435 -0.000000      0.000000 
1 1 1 9   0  1  f 275.2198 23.49052  240.7823       37.16891  239.0443       52.31355  242.5540       52.81966  274.1892 33.19562 276.2505 33.24559 -0.000000      0.000000 
1 1 1 9   0  2  o 328.5898 38.40073  374.9312       63.40583  255.1340       90.05617  492.6922       89.28755  262.4242 66.35497 394.7554 38.67144 -0.000000      0.000000 
1 1 1 9   0  3  o 198.0086 16.78663  123.7122       18.99218  111.9918       26.79453  135.5461       26.92394  187.5774 25.15475 208.4398 22.23518 -0.000000      0.000000 
1 1 1 9   0  4  o 359.3165 34.74428  429.5478       67.31239  529.3145       95.39999  330.6379       94.98953  408.5952 39.91429 310.0379 56.88154 -0.000000      0.000000 
1 1 1 9   0  5  o 35.92515 13.01249  4.821248       4.275957  9.109550       5.567366  -1.346781      6.676984  46.13607 19.74999 25.71422 16.94807 -0.000000      0.000000 
1 1 1 9   0  6  o 51.85565 14.61079  11.34028       4.465332  12.53321       5.886841  9.723907       6.852445  56.74002 19.33920 46.97127 21.90652 -0.000000      0.000000 
1 1 1 9   0  7  o 446.5106 31.12827  634.8151       66.53214  635.1094       75.73744  633.8204       139.2410  454.7815 28.09151 438.2397 55.55847 -0.000000      0.000000 
1 1 1 9   0  8  o 265.8215 14.09778  188.6095       8.435766  186.4968       8.584214  248.1144       45.55734  249.4576 5.760773 282.1854 27.60078 -0.000000      0.000000 
1 1 1 9   0  9  o 578.4919 42.40642  1105.944       112.1063  1121.060       126.6093  1051.070       241.2275  603.0267 35.38499 553.9571 77.07867 -0.000000      0.000000 
1 1 1 9   0  10 o 34.07918 13.69239  3.615169       4.048790  2.007069       4.839338  7.366843       7.391659  26.85956 16.27942 41.29879 22.02059 -0.000000      0.000000 
1 1 1 9   0  11 o 154.3237 11.29521  74.56541       9.915089  78.93452       13.08741  68.67922       15.19057  160.5039 13.87236 148.1436 17.82932 -0.000000      0.000000 
1 1 1 9   0  12 o 459.6285 20.26188  645.9113       55.14423  661.3198       76.94995  629.6443       79.06447  465.5968 27.86303 453.6601 29.42493 -0.000000      0.000000 
1 1 1 9   0  13 o 436.6399 26.82962  581.7437       69.45620  581.7437       69.45620  0.000000       0.000000  436.6399 26.82962 436.6399 26.82962 -0.000000      0.000000 
1 1 1 9   0  14 o 535.4518 20.25759  877.4753       60.98211  883.1729       75.24169  866.5677       104.1073  539.7965 23.40691 531.1071 33.06958 -0.000000      0.000000 
1 1 1 9   0  15 o 385.1063 18.01020  448.9537       41.27394  448.9537       41.27394  0.000000       0.000000  385.1063 18.01020 385.1063 18.01020 -0.000000      0.000000 
1 1 1 9   0  16 o 520.1289 22.93477  823.0927       71.02738  823.0927       71.02738  0.000000       0.000000  520.1289 22.93477 520.1289 22.93477 -0.000000      0.000000 
1 1 1 9   0  17 o 179.7203 16.61596  99.73779       17.50856  0.000000       0.000000  99.73779       17.50856  179.7203 16.61596 179.7203 16.61596 -0.000000      0.000000 
1 1 1 9   0  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 9   0  19 o 149.6825 11.01042  68.78156       9.048243  66.82697       11.07108  72.71354       15.70244  147.3971 12.78001 151.9679 17.93289 -0.000000      0.000000 
1 1 1 9   0  20 o 438.3646 17.45221  596.6389       43.00955  596.3394       53.06263  597.2124       73.43537  440.8767 20.22140 435.8525 28.45019 -0.000000      0.000000 
1 1 1 9   0  21 o 202.2140 18.66083  127.8098       22.12596  0.000000       0.000000  127.8098       22.12596  202.2140 18.66083 202.2140 18.66083 -0.000000      0.000000 
1 1 1 9   0  22 o 26.93736 16.82302  1.411981       5.544130  1.411981       5.544130  0.000000       0.000000  26.93736 16.82302 26.93736 16.82302 -0.000000      0.000000 
1 1 1 9   0  23 o 169.4012 11.85583  92.15966       10.83787  96.20574       13.35106  84.34192       18.55833  176.8392 12.77711 161.9631 19.97468 -0.000000      0.000000 
1 1 1 9   0  24 o 110.0706 13.60914  40.90701       7.196559  41.70934       8.610244  39.04749       13.10817  115.1390 12.92201 105.0022 23.95530 -0.000000      0.000000 
1 1 1 9   0  25 o 112.6711 13.35205  40.21652       8.664531  40.21652       8.664531  0.000000       0.000000  112.6711 13.35205 112.6711 13.35205 -0.000000      0.000000 
1 1 1 9   0  26 o 156.8123 19.71944  80.17203       17.69983  0.000000       0.000000  80.17203       17.69983  156.8123 19.71944 156.8123 19.71944 -0.000000      0.000000 
1 1 1 9   0  27 o 45.39017 17.48950  7.183626       5.351832  5.444292       5.895539  15.33014       12.75903  35.03930 19.33302 55.74105 29.15074 -0.000000      0.000000 
1 1 1 9   0  28 o 149.5535 12.44002  68.14323       9.444274  63.44292       10.91318  82.16321       18.84783  142.1150 13.09563 156.9920 21.15468 -0.000000      0.000000 
1 1 1 9   0  29 o 116.1721 13.21574  43.08297       8.875160  43.08297       8.875160  0.000000       0.000000  116.1721 13.21574 116.1721 13.21574 -0.000000      0.000000 
1 1 1 9   0  30 o 112.0256 14.65628  41.60202       7.481253  39.46175       8.560019  48.52434       15.39452  110.4778 13.49352 113.5734 26.02213 -0.000000      0.000000 
1 1 1 9   0  31 o 48.27550 27.70180  12.63849       12.72271  0.000000       0.000000  12.63849       12.72271  48.27550 27.70180 48.27550 27.70180 -0.000000      0.000000 
1 1 1 9   0  32 o 37.60749 16.42410  4.977073       4.760544  4.298896       5.019979  11.03419       15.00250  30.39736 17.41930 44.81762 27.84910 -0.000000      0.000000 
1 1 1 9   0  33 o 24.75050 17.53632  -9.176443      10.79515  0.000000       0.000000  -9.176443      10.79515  24.75050 17.53632 24.75050 17.53632 -0.000000      0.000000 
1 1 1 9   1  0  o 308.3380 21.02519  280.6304       36.86057  253.0208       44.73054  339.0514       65.06662  287.0279 26.05756 329.6480 33.00362 -42.62009      42.05039 
1 1 1 9   1  1  o 220.5419 9.677877  146.7713       12.73778  157.2196       17.97365  136.2288       18.05452  228.5028 13.15220 212.5809 14.20088 15.92189       19.35575 
1 1 1 9   1  2  o 398.1432 18.17496  483.2225       40.71345  497.4327       71.12644  476.2975       49.65249  400.7244 29.67830 395.5620 20.98844 5.162415       36.34991 
1 1 1 9   1  3  f 366.1337 19.81150  422.1422       40.07296  390.9356       70.33543  437.1404       48.76097  353.5485 33.26434 378.7190 21.52826 -25.17050      39.62300 
1 1 1 9   1  4  o 469.5405 22.36366  684.9125       58.09035  692.2733       104.0520  681.5793       70.01779  467.7363 37.19660 471.3447 24.83839 -3.608398      44.72731 
1 1 1 9   1  5  o 95.85265 6.826656  26.99183       3.656669  29.22963       6.563604  25.98467       4.403308  98.60999 11.12949 93.09531 7.908698 5.514687       13.65331 
1 1 1 9   1  6  o 407.0858 15.54021  505.3098       37.82842  516.5859       54.04744  494.4811       52.96394  411.5429 21.95906 402.6286 21.99527 8.914276       31.08042 
1 1 1 9   1  7  o 191.9409 8.665529  110.4890       9.928248  120.5058       14.44997  101.5318       13.66428  200.1738 12.07017 183.7080 12.43690 16.46579       17.33106 
1 1 1 9   1  8  o 380.1613 13.33331  436.6105       29.84911  431.2218       38.85070  444.3744       46.63293  377.7146 17.19843 382.6079 20.37945 -4.893311      26.66661 
1 1 1 9   1  9  o 397.0409 19.40344  422.5211       3.205937  422.3828       3.207689  548.9874       97.00832  375.8204 1.427137 418.2613 38.78064 -42.44086      38.80689 
1 1 1 9   1  10 o 469.5776 15.89289  657.0916       43.95955  604.4662       56.59917  737.1023       69.78890  446.6870 21.18656 492.4684 23.69527 -45.78140      31.78579 
1 1 1 9   1  11 o 125.7767 6.747771  47.37926       5.049118  47.78202       7.552015  47.05370       6.789724  126.2452 10.00234 125.3083 9.059956 0.9368896      13.49554 
1 1 1 9   1  12 o 343.1105 8.227050  314.2219       3.035175  313.6248       3.046332  395.2959       35.49683  323.8424 1.572886 362.3786 16.37875 -38.53622      16.45410 
1 1 1 9   1  13 o 163.8069 7.321316  80.47913       7.164020  80.09822       10.37303  80.82650       9.906008  163.4247 10.61308 164.1891 10.08807 -0.7644348     14.64263 
1 1 1 9   1  14 o 166.5243 9.285779  84.77905       8.780584  78.62206       14.67971  88.20905       10.95671  161.5910 15.18986 171.4575 10.68507 -9.866470      18.57156 
1 1 1 9   1  15 o 236.0778 10.58600  169.5045       13.95804  163.8484       24.38733  172.2600       17.02178  232.7659 17.51856 239.3896 11.88922 -6.623657      21.17200 
1 1 1 9   1  16 o 502.5530 21.47788  771.0812       64.55347  771.0812       64.55347  0.000000       0.000000  502.5530 21.47788 ?        ?        ?              ?        
1 1 1 9   1  17 o 306.9994 15.52067  285.5914       28.49669  285.5914       28.49669  0.000000       0.000000  306.9994 15.52067 ?        ?        ?              ?        
1 1 1 9   1  18 o 378.3882 15.62683  451.3538       33.23051  412.5144       56.27654  472.1458       41.17540  363.4057 25.89342 393.3708 17.50207 -29.96512      31.25366 
1 1 1 9   1  19 o 257.7996 11.59148  207.2007       15.48769  194.4131       30.30475  211.7214       18.01853  250.8897 20.19676 264.7096 11.38160 -13.81990      23.18297 
1 1 1 9   1  20 o 217.3878 7.591062  142.9645       9.842476  129.5699       13.77830  156.9220       14.06485  206.8941 11.13529 227.8816 10.31999 -20.98755      15.18212 
1 1 1 9   1  21 o 134.5171 7.162736  54.66700       5.752914  50.46564       7.956994  59.26855       8.327335  129.0838 10.30697 139.9503 9.949149 -10.86647      14.32547 
1 1 1 9   1  22 o 351.7955 9.891742  380.5840       20.80821  384.5082       29.26235  376.5701       29.59497  353.7381 13.83187 349.8529 14.14445 3.885162       19.78348 
1 1 1 9   1  23 o 170.6346 7.214735  88.55923       7.357423  87.94678       10.19967  89.22358       10.62318  170.0695 10.02798 171.1997 10.37541 -1.130188      14.42947 
1 1 1 9   1  24 o 89.16004 12.72679  22.07738       5.335309  19.89403       5.870591  32.43866       12.78870  80.42213 12.20562 97.89795 22.33624 -17.47581      25.45358 
1 1 1 9   1  25 o 237.7206 8.056067  173.7760       11.45291  172.0955       16.10297  175.4964       16.29241  236.5641 11.38180 238.8771 11.40419 -2.313034      16.11213 
1 1 1 9   1  26 o 47.00576 10.95638  6.634860       3.592296  8.454975       5.349043  5.139549       4.848330  51.37540 15.83787 42.63613 15.14366 8.739269       21.91275 
1 1 1 9   1  27 o 180.0116 8.405208  101.9709       8.833125  93.67707       13.72636  107.8330       11.54003  172.8463 13.27850 187.1770 10.30881 -14.33064      16.81042 
1 1 1 9   1  28 o 74.60658 10.07087  18.05187       4.312237  19.50031       6.465525  16.89129       5.787499  77.22795 14.53186 71.98520 13.94687 5.242752       20.14175 
1 1 1 9   1  29 o 166.7328 11.86218  87.58856       9.361061  85.02620       10.41249  98.38866       21.37706  165.3318 10.53057 168.1339 21.25918 -2.802109      23.72437 
1 1 1 9   1  30 o 117.6855 11.24508  43.76857       7.914648  43.76857       7.914648  0.000000       0.000000  117.6855 11.24508 ?        ?        ?              ?        
1 1 1 9   1  31 o 61.75155 10.21568  13.67468       4.034184  19.61987       5.479241  6.636590       5.961631  77.93710 11.75519 45.56599 16.71095 32.37111       20.43136 
1 1 1 9   1  32 o 63.27689 13.75439  17.50271       5.882672  10.29005       12.48650  19.56031       6.669185  53.29290 22.59273 73.26089 15.69399 -19.96798      27.50878 
1 1 1 9   1  33 o 33.40987 11.00026  -0.2454391     4.071074  -3.747676      10.84097  0.3295296      4.392559  37.50572 17.81667 29.31403 12.90694 8.191696       22.00052 
1 1 1 9   2  0  o 209.0597 14.19447  133.2168       16.62465  133.8851       20.28003  131.8476       29.02781  210.4704 16.11132 207.6490 23.37428 2.821442       28.38893 
1 1 1 9   2  1  o 172.8386 7.777979  89.46987       7.963333  91.96622       12.20301  87.61832       10.50949  174.8772 11.66777 170.8000 10.28839 4.077164       15.55596 
1 1 1 9   2  2  o 167.2159 7.838189  84.21633       7.817214  81.20397       11.35769  86.92787       10.77568  164.3316 11.55640 170.1002 10.59238 -5.768616      15.67638 
1 1 1 9   2  3  o 43.58987 5.345161  5.250969       1.294226  7.509221       2.355615  4.274533       1.548960  50.04652 7.870170 37.13322 7.234874 12.91330       10.69032 
1 1 1 9   2  4  o 530.9580 18.38781  867.0678       58.38833  871.3812       82.92543  862.8270       82.22614  532.2407 26.05154 529.6753 25.95696 2.565430       36.77563 
1 1 1 9   2  5  o 280.9028 9.048621  237.4983       15.19532  239.7303       21.84325  235.4053       21.15226  282.1592 12.94424 279.6464 12.64740 2.512878       18.09724 
1 1 1 9   2  6  o 310.6990 12.45745  292.4744       23.12998  282.2971       32.93280  302.3817       32.49309  305.2687 18.03849 316.1293 17.18620 -10.86066      24.91491 
1 1 1 9   2  7  o 212.0388 9.706166  135.2839       12.30176  141.6316       17.67841  129.3245       17.12922  216.8673 13.63022 207.2102 13.82230 9.657089       19.41233 
1 1 1 9   2  8  o 379.5680 13.54685  442.3472       29.61141  412.2620       48.00842  460.8208       37.61980  368.3096 21.79506 390.8263 16.09483 -22.51666      27.09369 
1 1 1 9   2  9  o 308.7533 10.83473  286.0753       19.51736  291.8472       31.38694  282.4364       24.92155  311.0482 16.87233 306.4584 13.59744 4.589783       21.66947 
1 1 1 9   2  10 o 493.6818 10.05658  641.1453       3.822966  640.4387       3.830034  832.0399       62.95290  462.7743 1.383844 524.5894 20.06550 -61.81516      20.11316 
1 1 1 9   2  11 o 246.3680 7.372709  186.4835       8.641294  189.5272       9.685732  174.6099       19.13039  251.6239 6.436269 241.1121 13.26657 10.51181       14.74542 
1 1 1 9   2  12 f 519.3818 21.40643  888.8558       58.72197  676.5496       104.6897  986.3160       70.93105  467.5226 37.44166 571.2411 20.76207 -103.7184      42.81286 
1 1 1 9   2  13 o 529.8629 20.59542  898.3433       58.90099  760.4252       104.9143  961.8221       71.17677  495.9695 35.36987 563.7563 21.11060 -67.78683      41.19084 
1 1 1 9   2  14 o 107.0725 14.99865  37.06809       8.536459  39.38789       10.16676  31.52411       15.71696  114.3670 14.86399 99.77790 26.05572 14.58914       29.99731 
1 1 1 9   2  15 o 445.2170 27.66121  583.1292       63.62377  541.4810       72.44586  723.5725       133.0351  418.7037 28.93080 471.7303 47.15484 -53.02664      55.32242 
1 1 1 9   2  16 o 296.9651 9.834474  266.7835       17.42389  252.8276       25.06834  279.8271       24.23500  289.3176 14.48787 304.6126 13.30298 -15.29504      19.66895 
1 1 1 9   2  17 o 52.26095 11.68777  8.151887       4.102342  7.252267       5.742659  9.089405       5.862368  49.99821 16.52063 54.52369 16.53738 -4.525475      23.37555 
1 1 1 9   2  18 o 215.5855 8.735322  140.3965       11.22639  139.6893       15.25919  141.2310       16.57539  215.0823 11.86261 216.0887 12.82582 -1.006454      17.47064 
1 1 1 9   2  19 f 479.2116 18.91734  730.7045       51.30383  719.3091       87.26312  736.7241       63.42275  471.7417 30.93002 486.6814 21.78984 -14.93970      37.83468 
1 1 1 9   2  20 o 221.2532 10.83582  146.6650       13.86082  162.6604       23.20820  137.7960       17.28144  229.8641 16.88201 212.6424 13.58888 17.22173       21.67164 
1 1 1 9   2  21 o 184.6259 10.48416  104.8400       11.11690  104.3900       18.44833  105.0965       13.93015  183.6092 16.80027 185.6425 12.54677 -2.033310      20.96832 
1 1 1 9   2  22 o 180.8253 10.66827  102.1823       10.93108  97.44813       18.43707  104.7485       13.57415  176.5528 17.46107 185.0978 12.26211 -8.544922      21.33655 
1 1 1 9   2  23 f 177.4476 7.735182  97.31857       8.098274  108.1487       11.04177  84.71151       11.91319  188.6256 9.787947 166.2697 11.98033 22.35587       15.47036 
1 1 1 9   2  24 o 66.82167 11.69060  14.36178       4.543301  15.61335       7.397154  13.60365       5.757182  68.86097 17.82343 64.78237 15.13295 4.078598       23.38120 
1 1 1 9   2  25 o 87.95406 9.031621  24.00835       4.713161  23.72561       7.096075  24.23154       6.304712  87.28422 13.59365 88.62391 11.89510 -1.339691      18.06324 
1 1 1 9   2  26 o 99.26511 9.218759  30.89421       5.438805  27.86126       7.832415  33.71850       7.558177  94.25702 13.89427 104.2732 12.11987 -10.01618      18.43752 
1 1 1 9   2  27 o 34.44994 12.47964  -12.45577      4.288545  -12.97550      4.453014  -5.807240      15.92678  18.30635 9.196090 50.59353 23.20339 -32.28718      24.95927 
1 1 1 9   2  28 o 115.4787 14.13168  40.94064       7.108633  38.71131       7.747807  52.80413       17.87302  111.4281 11.62619 119.5293 25.76138 -8.101151      28.26335 
1 1 1 9   2  29 o 214.1354 11.95428  149.3617       13.50695  156.6801       26.13003  146.6933       15.77845  212.7399 20.53736 215.5310 12.24076 -2.791138      23.90857 
1 1 1 9   2  30 f 47.30395 10.04552  6.230031       3.949953  13.78084       5.326702  -2.994220      5.887451  63.84695 14.30470 30.76095 14.10764 33.08600       20.09104 
1 1 1 9   2  31 f 78.95192 14.10831  24.98866       6.232926  20.30511       13.19569  26.33371       7.071512  68.67826 24.91116 89.22558 13.25185 -20.54732      28.21662 
1 1 1 9   2  32 o 105.1594 8.981920  37.68073       5.572939  40.18982       7.511714  34.60891       8.311481  110.2781 11.38947 100.0406 13.89171 10.23745       17.96384 
1 1 1 9   2  33 o 33.17900 9.378525  0.4844500      3.265558  -4.926516      4.407740  7.068182       4.861996  22.89439 11.00605 43.46360 15.18861 -20.56921      18.75705 
1 1 1 9   3  0  o 332.1991 14.10871  335.4908       28.02738  340.0103       40.00846  331.1354       39.27510  334.3808 20.00618 330.0173 19.89914 4.363464       28.21742 
1 1 1 9   3  1  o 258.4706 9.838641  201.2341       15.19905  211.5603       21.82376  191.5081       21.18008  264.9249 13.77402 252.0163 14.05247 12.90857       19.67728 
1 1 1 9   3  2  o 88.31023 5.162250  23.49745       2.711742  21.29786       3.906181  25.54367       3.767541  84.28718 7.748981 92.33328 6.822654 -8.046104      10.32450 
1 1 1 9   3  3  o 135.7316 6.408568  55.32470       5.136536  54.98991       7.904821  55.56937       6.757648  135.3386 9.766168 136.1246 8.300660 -0.7860565     12.81714 
1 1 1 9   3  4  o 344.2371 10.75614  357.5236       21.55380  358.5498       34.72492  356.8804       27.49045  344.2674 16.86549 344.2068 13.35415 0.6063843E-01  21.51228 
1 1 1 9   3  5  o 263.4534 9.548081  207.3831       14.75927  217.4170       23.48808  200.8361       18.97291  268.5150 14.62624 258.3918 12.27748 10.12320       19.09616 
1 1 1 9   3  6  o 208.9522 7.091904  130.2358       8.701326  135.2658       13.78943  126.9078       11.21636  212.2157 10.86482 205.6887 9.117904 6.526947       14.18381 
1 1 1 9   3  7  o 304.1337 6.586083  238.6135       2.281949  237.9592       2.291099  320.0335       25.55902  282.0846 1.358057 326.1829 13.10197 -44.09830      13.17217 
1 1 1 9   3  8  o 333.4519 12.03776  326.9546       23.53819  378.5905       38.09008  295.0540       29.93885  354.0335 17.98959 312.8704 16.00016 41.16309       24.07552 
1 1 1 9   3  9  o 459.6560 15.01461  634.0959       40.14349  664.5457       65.46890  615.7498       50.81765  467.7961 23.40088 451.5159 18.81894 16.28018       30.02921 
1 1 1 9   3  10 o 303.6826 11.35999  281.1219       20.28872  254.4896       30.75111  301.6514       26.99885  290.5721 17.69541 316.7930 14.25028 -26.22092      22.71999 
1 1 1 9   3  11 f 225.8209 13.67137  149.9982       13.26430  159.6203       34.43638  148.3220       14.37335  229.2514 25.11651 222.3904 10.80676 6.861008       27.34274 
1 1 1 9   3  12 o 368.9039 22.22709  394.4681       33.09734  449.7448       93.68279  386.5848       35.37880  379.5185 41.27438 358.2892 16.51060 21.22928       44.45418 
1 1 1 9   3  13 o 540.8728 33.55251  900.1250       71.66326  889.3189       76.58955  976.1117       203.0975  540.9039 23.67571 540.8417 62.78967 0.6225586E-01  67.10501 
1 1 1 9   3  14 o 546.2332 32.76420  878.7245       72.23012  850.3738       77.16058  1079.536       205.3563  527.6773 24.45011 564.7890 60.79608 -37.11169      65.52840 
1 1 1 9   3  15 o 289.7772 9.611231  253.1180       16.64324  253.1861       24.02496  253.0552       23.07779  289.7681 13.86327 289.7863 13.31588 -0.1821899E-01 19.22246 
1 1 1 9   3  16 o 191.9650 9.679543  109.6868       10.37843  115.7444       18.52831  106.9172       12.52830  195.4526 15.85068 188.4775 11.11441 6.975067       19.35909 
1 1 1 9   3  17 o 126.6174 7.313521  47.32214       5.481989  41.50311       7.165841  55.53335       8.512269  117.4266 10.20362 135.8081 10.48029 -18.38145      14.62704 
1 1 1 9   3  18 o 149.6382 8.207352  67.51179       7.327174  65.93329       9.972239  69.36383       10.80178  147.7822 11.28299 151.4942 11.92211 -3.712051      16.41470 
1 1 1 9   3  19 o 358.1545 11.97461  395.0069       25.54420  429.1559       35.80003  359.5894       36.45890  374.4784 15.98491 341.8307 17.83390 32.64771       23.94922 
1 1 1 9   3  20 f 113.9044 10.48039  39.42409       6.858268  40.92495       11.49451  38.59443       8.546160  115.2101 16.68221 112.5987 12.69086 2.611351       20.96078 
1 1 1 9   3  21 o 173.6516 10.67733  95.98458       10.38924  83.20338       17.40876  103.0546       12.94767  163.3631 17.81835 183.9402 11.76979 -20.57709      21.35466 
1 1 1 9   3  22 o 112.4632 9.847742  35.93998       6.262300  48.77160       11.34219  30.31306       7.510897  125.4803 15.11385 99.44606 12.62868 26.03423       19.69548 
1 1 1 9   3  23 o 277.0044 9.397696  234.4991       15.33503  224.2789       19.85566  249.6068       24.14102  270.2167 12.28643 283.7920 14.22359 -13.57529      18.79539 
1 1 1 9   3  24 o 182.5345 8.686254  103.2766       9.371758  98.61046       14.18319  106.8927       12.48581  178.3850 13.29442 186.6839 11.18313 -8.298950      17.37251 
1 1 1 9   3  25 o 131.5053 10.57150  55.08465       7.627822  52.49640       13.62088  56.26722       9.206939  127.8620 17.81219 135.1485 11.39089 -7.286514      21.14300 
1 1 1 9   3  26 o 49.78901 15.23431  2.817461       4.269501  2.542249       4.397285  7.347360       17.84002  35.69817 14.04432 63.87984 27.03876 -28.18167      30.46863 
1 1 1 9   3  27 o 73.20570 10.68090  16.96599       4.637011  10.18923       6.159858  25.82825       7.044202  55.65091 16.96799 90.76050 12.97743 -35.10959      21.36180 
1 1 1 9   3  28 o 56.39786 13.26483  10.77585       5.266239  6.106877       9.709762  12.72165       6.268267  51.39545 20.65421 61.40028 16.65012 -10.00483      26.52966 
1 1 1 9   3  29 o 108.0718 8.374002  35.97267       5.331908  31.92412       6.856657  42.16586       8.480462  100.7841 11.37559 115.3594 12.29193 -14.57530      16.74800 
1 1 1 9   3  30 o 113.5508 12.62694  44.23888       7.639743  46.64099       13.84362  43.18697       9.161060  111.8707 21.47205 115.2309 13.29323 -3.360138      25.25389 
1 1 1 9   3  31 o 122.9189 8.750103  48.37005       6.288004  43.79933       7.957018  55.97134       10.26128  116.1876 11.45102 129.6503 13.23372 -13.46266      17.50021 
1 1 1 9   3  32 o 128.6762 8.281537  55.97379       6.275707  62.90493       8.623511  48.17002       9.150273  138.6904 10.39660 118.6621 12.89364 20.02825       16.56307 
1 1 1 9   3  33 f 87.57782 9.891740  27.59765       4.989456  22.15210       6.676908  34.48388       7.508361  76.26176 15.17318 98.89387 12.69491 -22.63210      19.78348 
1 1 1 9   4  0  o 172.7207 8.895267  89.37010       9.092658  108.6003       13.35129  72.73611       12.41736  190.0409 11.74708 155.4005 13.36074 34.64038       17.79053 
1 1 1 9   4  1  o 184.5529 7.445808  102.3478       8.214227  100.3630       11.72593  104.2604       11.51041  182.7797 10.72687 186.3260 10.32930 -3.546310      14.89162 
1 1 1 9   4  2  o 365.7998 10.60828  402.7399       22.97865  410.4747       35.19344  396.9921       30.33792  368.6403 15.96293 362.9594 13.97596 5.680908       21.21656 
1 1 1 9   4  3  f 158.8716 6.789548  75.25709       6.385994  79.07555       9.851144  72.48942       8.386860  162.2918 10.14948 155.4513 9.021082 6.840500       13.57910 
1 1 1 9   4  4  o 157.2991 6.965197  71.72097       6.363382  84.79345       10.63282  64.42620       7.942831  168.0411 10.58002 146.5571 9.061957 21.48395       13.93039 
1 1 1 9   4  5  o 189.5321 6.553725  103.8081       6.964646  97.08092       8.367682  118.9771       12.56509  179.9884 7.773459 199.0759 10.55361 -19.08746      13.10745 
1 1 1 9   4  6  o 475.7125 14.19575  676.9854       39.31886  723.2808       64.21106  649.2131       49.73318  487.9307 22.00419 463.4942 17.94137 24.43643       28.39150 
1 1 1 9   4  7  o 100.2394 5.252664  30.54846       3.101791  25.85265       4.539575  34.66063       4.248106  92.88783 8.171656 107.5909 6.601967 -14.70310      10.50533 
1 1 1 9   4  8  o 54.79588 5.444218  7.127365       1.561392  13.54657       3.368282  5.370433       1.762160  67.24142 8.375780 42.35034 6.957324 24.89109       10.88844 
1 1 1 9   4  9  o 297.8392 20.83702  311.9814       24.57484  217.5647       62.38664  329.3225       26.73654  264.5828 39.42609 331.0957 13.50222 -66.51288      41.67405 
1 1 1 9   4  10 o 570.3936 32.99546  996.1353       71.45350  1063.232       211.6790  987.5067       75.90894  569.6159 62.13686 571.1712 22.22186 -1.555298      65.99091 
1 1 1 9   4  11 o 141.2012 9.489660  58.70147       7.371043  56.93454       8.774031  62.93967       13.58880  137.7831 10.64773 144.6194 15.71116 -6.836304      18.97932 
1 1 1 9   4  12 o 341.2767 21.58377  319.7487       31.18049  305.3269       33.46165  414.8344       85.92020  318.1308 17.58714 364.4227 39.42245 -46.29193      43.16755 
1 1 1 9   4  13 o 241.0899 8.598704  174.3800       12.38467  186.0301       17.90866  163.7019       17.14540  248.8062 12.03526 233.3736 12.28427 15.43260       17.19741 
1 1 1 9   4  14 o 110.8338 7.539882  37.12535       4.916195  35.61713       7.589221  38.21584       6.453208  108.8320 11.65988 112.8355 9.562765 -4.003479      15.07976 
1 1 1 9   4  15 o 587.6525 16.13665  1063.025       56.10871  1087.200       74.67207  1031.676       85.03313  596.5275 20.93059 578.7776 24.56576 17.74988       32.27330 
1 1 1 9   4  16 o 222.5992 8.116348  149.3046       10.79697  148.7924       14.96946  149.8599       15.58775  222.2334 11.26291 222.9650 11.68962 -0.7316589     16.23270 
1 1 1 9   4  17 o 350.5877 13.64744  368.8915       26.61356  399.9380       48.09897  355.1927       31.94994  359.4483 22.37448 341.7270 15.63308 17.72131       27.29488 
1 1 1 9   4  18 o 230.4626 8.646085  159.1091       11.80128  149.2781       15.46360  172.8210       18.26249  222.1636 11.63835 238.7616 12.78937 -16.59802      17.29217 
1 1 1 9   4  19 o 164.0668 7.940229  80.52734       7.738741  72.92896       10.24678  90.61533       11.80672  155.2042 11.03920 172.9294 11.41600 -17.72520      15.88046 
1 1 1 9   4  20 o 255.8752 10.17704  200.0694       15.54096  211.7825       22.90780  190.0818       21.15336  262.7053 14.58036 249.0452 14.20217 13.66006       20.35408 
1 1 1 9   4  21 o 217.3015 9.652008  147.7336       12.16044  132.3213       19.11079  158.2198       15.76348  206.7903 15.45262 227.8126 11.56986 -21.02228      19.30402 
1 1 1 9   4  22 o 293.3464 15.17585  267.2675       26.62441  0.000000       0.000000  267.2675       26.62441  ?        ?        293.3464 15.17585 ?              ?        
1 1 1 9   4  23 o 189.9530 10.90200  110.3520       12.38507  0.000000       0.000000  110.3520       12.38507  ?        ?        189.9530 10.90200 ?              ?        
1 1 1 9   4  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 9   4  25 o 181.9977 7.482610  101.6794       8.137761  99.84161       11.24343  103.7013       11.79331  180.3437 10.42442 183.6517 10.73729 -3.308060      14.96522 
1 1 1 9   4  26 o 86.93542 9.905931  24.28756       4.980010  27.08325       6.911392  21.26867       7.181994  93.24248 12.39383 80.62836 15.45649 12.61411       19.81186 
1 1 1 9   4  27 o 142.4574 10.81865  65.36907       8.154693  63.88260       15.49918  65.93806       9.589244  139.0559 18.63687 145.8589 10.99272 -6.802948      21.63730 
1 1 1 9   4  28 o 53.04167 11.70866  9.255534       4.132208  8.042590       5.705911  10.59327       5.992249  49.93956 16.46607 56.14379 16.65050 -6.204235      23.41731 
1 1 1 9   4  29 o 100.0089 16.01820  38.91672       7.340813  33.69458       18.59392  39.88095       7.989837  87.88187 29.73878 112.1358 11.91371 -24.25397      32.03641 
1 1 1 9   4  30 o 148.0846 8.410610  70.56739       7.346195  70.39091       9.642645  70.81152       11.34092  148.7596 10.83839 147.4096 12.86401 1.350037       16.82122 
1 1 1 9   4  31 o 108.7143 8.014144  38.71853       5.189212  40.96617       7.192545  36.27851       7.494044  112.5236 10.68791 104.9051 11.94465 7.618454       16.02829 
1 1 1 9   4  32 o 47.11995 15.81294  8.386779       5.256715  0.000000       0.000000  8.386779       5.256715  ?        ?        47.11995 15.81294 ?              ?        
1 1 1 9   5  0  o 441.8888 16.47255  588.7405       41.70485  617.5544       70.52626  573.2470       51.71579  448.9810 26.26495 434.7967 19.88798 14.18433       32.94510 
1 1 1 9   5  1  o 537.6089 14.99215  878.6520       48.08833  890.8618       66.04974  864.8795       70.14960  541.9028 20.37996 533.3150 21.99354 8.587830       29.98431 
1 1 1 9   5  2  o 276.7054 9.727377  229.2807       16.05513  209.4526       21.87996  252.4112       23.63189  263.7946 13.86865 289.6162 13.64361 -25.82162      19.45475 
1 1 1 9   5  3  o 607.9347 17.65842  1127.657       64.09344  1121.668       88.01636  1134.417       93.51717  606.5622 24.26285 609.3072 25.66308 -2.744995      35.31684 
1 1 1 9   5  4  o 37.44813 7.618791  4.264717       1.756127  4.212934       2.210311  4.353364       2.891966  36.84510 9.843541 38.05116 11.63136 -1.206059      15.23758 
1 1 1 9   5  5  o 295.2289 7.713044  261.4900       13.61552  264.6158       19.50294  258.5181       19.01677  296.9424 10.98200 293.5153 10.83327 3.427185       15.42609 
1 1 1 9   5  6  o 694.5291 18.12982  1470.233       75.15823  1581.196       106.6257  1360.658       105.9571  721.0362 24.72626 668.0220 26.52119 53.01416       36.25964 
1 1 1 9   5  7  o 131.6185 8.209818  52.12519       5.709678  51.67675       11.04402  52.28878       6.670263  131.1235 14.08317 132.1134 8.442084 -0.9899445     16.41964 
1 1 1 9   5  8  o 226.3654 12.91357  153.0758       13.23396  156.6907       31.90654  152.3247       14.54401  227.3590 23.46504 225.3718 10.79042 1.987213       25.82714 
1 1 1 9   5  9  o 787.1718 54.40156  2191.957       156.4708  2219.762       166.9222  1990.548       449.2554  850.1863 32.82870 724.1573 103.7323 126.0291       108.8031 
1 1 1 9   5  10 o 430.7732 26.77851  581.0226       44.63139  582.8458       47.66290  568.0424       127.1757  439.5887 18.12957 421.9577 50.39517 17.63098       53.55702 
1 1 1 9   5  11 o 334.5537 10.63109  339.8611       21.08259  372.8858       28.98218  302.7461       30.72464  352.1453 13.76141 316.9621 16.20814 35.18323       21.26217 
1 1 1 9   5  12 o 206.3709 8.038092  128.8955       9.823290  109.0156       13.97139  148.3312       13.81440  190.4385 12.26701 222.3032 10.39058 -31.86467      16.07618 
1 1 1 9   5  13 o 308.4875 11.20827  290.1234       20.42306  239.7551       29.02299  339.5285       28.74417  281.4328 17.24332 335.5423 14.32373 -54.10947      22.41655 
1 1 1 9   5  14 o 263.1284 9.287022  207.8684       14.57626  221.5410       21.59411  196.4242       19.75617  271.0096 13.32307 255.2472 12.94182 15.76237       18.57404 
1 1 1 9   5  15 o 255.7665 9.603142  198.1242       14.65724  186.6325       20.97457  209.0919       20.49082  248.3934 14.11909 263.1397 13.02047 -14.74629      19.20628 
1 1 1 9   5  16 o 218.9825 8.814260  145.6411       11.30255  141.1904       17.74786  148.6776       14.65969  215.9063 13.74467 222.0588 11.03851 -6.152542      17.62852 
1 1 1 9   5  17 o 242.6082 8.749895  177.9045       12.68434  168.3597       17.56998  188.2940       18.33095  235.8025 12.45881 249.4138 12.28905 -13.61137      17.49979 
1 1 1 9   5  18 o 97.33290 13.17199  28.80741       7.667565  0.000000       0.000000  28.80741       7.667565  ?        ?        97.33290 13.17199 ?              ?        
1 1 1 9   5  19 f 255.5988 9.150599  198.4237       13.83570  194.1405       18.18692  204.3080       21.31702  252.6687 12.03543 258.5290 13.78703 -5.860336      18.30120 
1 1 1 9   5  20 o 263.9597 12.55140  219.7372       18.59057  210.1764       31.95290  224.6298       22.85754  257.5545 20.74411 270.3648 14.13621 -12.81033      25.10280 
1 1 1 9   5  21 o 150.6458 10.08908  68.96697       9.089812  0.000000       0.000000  68.96697       9.089812  ?        ?        150.6458 10.08908 ?              ?        
1 1 1 9   5  22 f 137.5260 12.95645  58.28553       10.65656  58.28553       10.65656  0.000000       0.000000  137.5260 12.95645 ?        ?        ?              ?        
1 1 1 9   5  23 o 58.85801 12.00062  11.54751       4.283600  9.080319       8.075345  12.51357       5.053122  55.40330 19.55843 62.31272 13.91139 -6.909420      24.00123 
1 1 1 9   5  24 o 114.8411 8.792465  40.39739       5.883503  38.87847       7.461753  42.89373       9.565893  112.4252 11.09765 117.2570 13.64082 -4.831787      17.58493 
1 1 1 9   5  25 o 62.48666 12.82687  11.78936       4.986894  18.24141       8.457844  8.350957       6.174325  73.35976 19.09301 51.61356 17.13394 21.74619       25.65375 
1 1 1 9   5  26 o 116.4350 7.467839  41.90162       5.158628  35.47908       7.198961  48.68024       7.395826  107.0056 11.24908 125.8645 9.825105 -18.85887      14.93568 
1 1 1 9   5  27 o 48.96726 11.72876  7.155774       4.101418  5.142148       5.394149  9.915193       6.314549  43.14687 15.88483 54.78765 17.26058 -11.64078      23.45752 
1 1 1 9   5  28 o 93.94397 13.09171  31.88406       6.600209  25.90547       11.74250  34.64522       7.980095  83.46880 22.85345 104.4191 12.77855 -20.95033      26.18342 
1 1 1 9   5  29 o 35.99253 10.28207  1.827034       3.632266  -1.664706      5.257689  5.015127       5.023882  30.44955 13.71365 41.53551 15.32384 -11.08596      20.56415 
1 1 1 9   5  30 o 51.48172 13.51121  8.591100       5.126079  11.29023       9.633157  7.524909       6.054446  55.67352 21.07810 47.28993 16.90931 8.383583       27.02242 
1 1 1 9   5  31 o 56.74481 11.17411  11.22818       4.343731  19.48115       6.576492  4.841693       5.785225  72.96999 15.54554 40.51964 16.05550 32.45035       22.34822 
1 1 1 9   5  32 o 62.25655 10.54861  13.05335       3.874943  22.97136       6.700160  8.068879       4.749877  78.47361 14.81947 46.03948 15.01586 32.43413       21.09722 
1 1 1 9   6  0  o 468.4025 14.62957  664.8674       40.93289  631.9412       58.16028  697.1837       57.61921  456.7307 21.29217 480.0744 20.06839 -23.34366      29.25913 
1 1 1 9   6  1  o 549.3441 16.83653  917.9822       55.24149  868.1699       78.37697  967.1547       77.87199  534.2512 24.52995 564.4370 23.06851 -30.18579      33.67305 
1 1 1 9   6  2  o 60.49640 5.798258  9.557966       1.830767  8.304937       2.073203  13.99531       3.901423  52.66795 6.581868 68.32486 9.547681 -15.65691      11.59652 
1 1 1 9   6  3  o 175.4376 7.244406  92.59399       7.553835  95.30327       10.21965  89.33121       11.21507  178.3062 9.583485 172.5691 10.86658 5.737045       14.48881 
1 1 1 9   6  4  o 168.2374 7.179387  84.41534       7.196698  79.97215       9.682767  89.89922       10.75714  163.3279 9.912721 173.1470 10.38809 -9.819092      14.35877 
1 1 1 9   6  5  o 549.6279 17.74767  935.6626       57.14888  1081.159       77.99335  766.9738       83.97968  597.7283 21.81763 501.5274 27.99840 96.20084       35.49534 
1 1 1 9   6  6  o 398.1776 24.05707  539.2622       37.61482  419.2091       99.28091  559.3835       40.64495  365.1717 45.45926 431.1834 15.76153 -66.01178      48.11414 
1 1 1 9   6  7  f 98.95989 8.396391  29.33603       4.969334  29.33603       4.969334  0.000000       0.000000  98.95989 8.396391 ?        ?        ?              ?        
1 1 1 9   6  8  o 278.1280 17.71064  213.5529       22.94691  201.9228       25.15904  271.0996       55.96456  258.9690 16.24426 297.2870 31.47683 -38.31796      35.42127 
1 1 1 9   6  9  o 170.5014 6.918147  87.20599       7.042572  86.42737       10.23679  87.90567       9.703956  169.7642 10.08258 171.2385 9.475477 -1.474289      13.83629 
1 1 1 9   6  10 o 232.2826 8.096859  162.5707       11.20774  149.3610       16.03609  175.1849       15.67051  222.9769 12.02520 241.5883 10.84579 -18.61139      16.19372 
1 1 1 9   6  11 o 305.5271 9.988601  281.4753       18.23393  272.6209       26.08151  289.9402       25.50161  300.7624 14.49983 310.2918 13.74203 -9.529449      19.97720 
1 1 1 9   6  12 o 419.1037 12.61681  532.5305       31.62180  534.6585       45.02479  530.4591       44.42128  419.9020 17.92906 418.3054 17.75625 1.596619       25.23362 
1 1 1 9   6  13 o 341.2105 11.32420  354.9129       22.90549  302.9348       32.51540  406.1172       32.27247  315.9123 17.20982 366.5087 14.72318 -50.59634      22.64840 
1 1 1 9   6  14 o 336.2925 10.78814  341.6502       21.65657  315.9697       29.69612  370.8237       31.65133  322.8035 15.38208 349.7816 15.13034 -26.97806      21.57628 
1 1 1 9   6  15 o 285.2930 9.992029  246.6060       17.04032  250.8499       24.56091  242.6672       23.66154  287.6176 14.27851 282.9684 13.98166 4.649200       19.98406 
1 1 1 9   6  16 o 338.9434 10.30281  349.0753       20.85950  373.9167       29.99281  325.8028       29.03030  350.7161 14.29931 327.1708 14.83647 23.54529       20.60561 
1 1 1 9   6  17 o 60.47680 10.95235  10.62848       3.237411  12.80525       7.828511  10.17942       3.555697  63.84298 19.05375 57.11062 10.80604 6.732353       21.90470 
1 1 1 9   6  18 o 312.8396 23.84277  351.2287       30.13984  294.8409       75.98969  361.7554       32.83284  282.8846 44.91579 342.7947 16.01504 -59.91013      47.68554 
1 1 1 9   6  19 o 119.1230 12.14109  41.13685       7.636770  50.76604       15.46569  38.03194       8.782111  126.7723 20.39852 111.4736 13.17287 15.29863       24.28218 
1 1 1 9   6  20 o 64.61218 17.04939  13.51472       6.684019  13.51472       6.684019  0.000000       0.000000  64.61218 17.04939 ?        ?        ?              ?        
1 1 1 9   6  21 o 145.3514 11.24679  64.59156       9.776739  64.59156       9.776739  0.000000       0.000000  145.3514 11.24679 ?        ?        ?              ?        
1 1 1 9   6  22 o 184.4716 8.999893  104.1559       9.656441  108.9610       15.72669  101.2479       12.23429  187.2266 14.04505 181.7167 11.25739 5.509903       17.99979 
1 1 1 9   6  23 o 259.4003 10.69393  213.9945       16.22409  197.7612       25.10248  225.6402       21.26156  249.3348 16.83400 269.4659 13.19305 -20.13103      21.38785 
1 1 1 9   6  24 o 152.0674 9.388638  71.24525       8.450352  78.88785       13.13604  65.84968       11.03729  158.6500 13.84452 145.4848 12.68524 13.16516       18.77728 
1 1 1 9   6  25 o 28.35650 9.303045  -4.266694      3.769526  -5.501833      5.144275  -2.834496      5.539463  26.23657 12.40745 30.47642 13.86513 -4.239847      18.60609 
1 1 1 9   6  26 o 122.8852 8.775565  48.00113       6.339483  54.32627       8.655207  40.68040       9.311489  132.3752 10.93262 113.3951 13.73026 18.98017       17.55113 
1 1 1 9   6  27 o 107.1300 11.34327  39.84781       6.165207  32.92699       11.27642  42.79863       7.363147  96.90824 20.11499 117.3518 10.49125 -20.44360      22.68654 
1 1 1 9   6  28 o 111.1665 7.415594  38.97553       4.892432  34.98582       7.086046  42.60991       6.763133  105.3107 11.25084 117.0223 9.663468 -11.71158      14.83119 
1 1 1 9   6  29 o 110.3573 7.446303  38.40323       4.896760  41.34408       7.316363  36.01696       6.590503  114.0426 10.72709 106.6721 10.33050 7.370445       14.89261 
1 1 1 9   6  30 o 85.80966 11.12916  28.88368       4.954562  19.25746       8.728659  33.45946       6.017999  69.33678 19.96617 102.2825 9.837944 -32.94576      22.25833 
1 1 1 9   6  31 o 63.45031 13.80834  17.82267       6.456118  9.035769       9.689114  24.83931       8.658263  48.86216 20.24933 78.03846 18.77885 -29.17630      27.61667 
1 1 1 9   6  32 o 97.07133 7.677530  31.67583       4.421637  37.64587       6.647864  26.93946       5.921290  105.5178 10.53441 88.62486 11.17158 16.89297       15.35506 
1 1 1 9   7  0  f 217.0065 12.27394  141.3454       15.92952  141.3454       15.92952  0.000000       0.000000  217.0065 12.27394 ?        ?        ?              ?        
1 1 1 9   7  1  o 325.9661 10.89988  319.4566       21.24293  330.2648       30.37917  309.1152       29.71589  331.3693 15.32912 320.5629 15.49991 10.80643       21.79975 
1 1 1 9   7  2  o 212.9972 8.532999  135.8969       10.85933  143.6600       15.74264  128.8498       14.99915  218.7917 12.03096 207.2027 12.10389 11.58904       17.06600 
1 1 1 9   7  3  o 199.7797 8.483697  119.4204       10.12123  127.5412       14.78484  112.2583       13.88470  206.1527 11.99172 193.4067 12.00380 12.74602       16.96739 
1 1 1 9   7  4  o 235.2386 14.77811  157.1321       16.49598  184.5076       38.64589  151.0330       18.24126  246.2628 26.23966 224.2144 13.60332 22.04837       29.55622 
1 1 1 9   7  5  o 104.0381 6.334406  29.91122       3.730592  25.19665       4.479178  40.58762       6.740459  91.71438 8.166098 116.3617 9.685745 -24.64735      12.66881 
1 1 1 9   7  6  o 190.7292 10.45364  109.1038       11.92425  109.1038       11.92425  0.000000       0.000000  190.7292 10.45364 ?        ?        ?              ?        
1 1 1 9   7  7  f 272.6097 9.877557  223.3889       16.09973  228.5373       23.09880  218.5249       22.45188  275.6581 14.01111 269.5614 13.92672 6.096710       19.75511 
1 1 1 9   7  8  o 287.9138 9.998787  247.8955       16.73818  175.8447       22.57493  335.8680       24.94482  241.5360 15.62781 334.2915 12.47696 -92.75549      19.99757 
1 1 1 9   7  9  o 130.9459 8.186208  51.74828       6.329896  41.73969       8.827962  62.33897       9.081054  117.8031 12.53019 144.0887 10.53805 -26.28560      16.37242 
1 1 1 9   7  10 o 133.2094 7.459066  52.14331       5.872041  45.75738       7.625627  61.44617       9.203899  123.4221 10.33086 142.9968 10.76216 -19.57475      14.91813 
1 1 1 9   7  11 o 132.8990 7.345233  51.97490       5.757292  46.75921       7.427191  59.82715       9.113101  124.7492 9.954986 141.0488 10.80315 -16.29963      14.69047 
1 1 1 9   7  12 o 69.09510 8.149687  14.74464       3.255442  13.29366       4.794793  15.98554       4.434113  65.28413 12.73783 72.90607 10.16943 -7.621948      16.29937 
1 1 1 9   7  13 o 154.0198 7.532575  71.84876       6.894367  66.77228       10.10343  76.27242       9.431435  148.8254 11.35130 159.2143 9.904885 -10.38889      15.06515 
1 1 1 9   7  14 o 203.9787 7.987705  125.5038       9.729494  126.8007       14.18776  124.3525       13.36797  204.9258 11.57633 203.0316 11.00919 1.894211       15.97541 
1 1 1 9   7  15 o 188.9416 8.368116  107.8865       9.448359  104.8133       13.04798  111.2743       13.69983  186.1375 11.72096 191.7458 11.94657 -5.608322      16.73623 
1 1 1 9   7  16 f 194.0754 12.36856  114.3521       14.35608  0.000000       0.000000  114.3521       14.35608  ?        ?        194.0754 12.36856 ?              ?        
1 1 1 9   7  17 o 35.53522 15.20014  -0.6156392E-05 5.742343  0.000000       0.000000  -0.6156392E-05 5.742343  ?        ?        35.53522 15.20014 ?              ?        
1 1 1 9   7  18 o 138.1844 11.22141  58.08336       9.273698  58.08336       9.273698  0.000000       0.000000  138.1844 11.22141 ?        ?        ?              ?        
1 1 1 9   7  19 f 179.9216 11.60762  98.84138       12.49030  98.84138       12.49030  0.000000       0.000000  179.9216 11.60762 ?        ?        ?              ?        
1 1 1 9   7  20 o 162.4354 11.27309  80.66847       10.95140  0.000000       0.000000  80.66847       10.95140  ?        ?        162.4354 11.27309 ?              ?        
1 1 1 9   7  21 o 173.1984 8.790893  92.55710       9.091709  87.11214       12.89400  97.94102       12.82154  167.9564 12.83645 178.4405 12.01436 -10.48410      17.58179 
1 1 1 9   7  22 o 32.00652 9.966797  -0.5189263E-01 3.190202  -4.877548      7.387975  1.054127       3.536948  34.02234 15.67710 29.99068 12.31165 4.031658       19.93359 
1 1 1 9   7  23 o 73.33330 10.99131  19.10982       4.054617  13.77196       8.417202  20.72266       4.626800  64.31424 19.87424 82.35236 9.394168 -18.03812      21.98262 
1 1 1 9   7  24 o 147.4468 9.191200  70.96511       7.446013  59.42845       12.75809  76.92480       9.169750  136.5113 15.62683 158.3824 9.680647 -21.87106      18.38240 
1 1 1 9   7  25 o 195.9441 9.686437  119.9177       11.26767  132.4518       17.25784  110.6047       14.87593  204.4475 14.11427 187.4406 13.27010 17.00690       19.37287 
1 1 1 9   7  26 o 101.2469 9.242096  32.48884       5.568614  36.38499       7.937015  28.71173       7.814825  107.5374 12.34102 94.95628 13.76098 12.58115       18.48419 
1 1 1 9   7  27 o 68.28166 11.60675  18.46461       4.744405  7.750405       9.285562  22.24991       5.519228  52.35023 20.46404 84.21308 10.95853 -31.86285      23.21350 
1 1 1 9   7  28 o 37.10872 15.61028  1.875002       5.887281  0.000000       0.000000  1.875002       5.887281  ?        ?        37.10872 15.61028 ?              ?        
1 1 1 9   7  29 o 37.39228 15.26033  3.047004       5.394316  3.047004       5.394316  0.000000       0.000000  37.39228 15.26033 ?        ?        ?              ?        
1 1 1 9   7  30 o 101.9066 8.884163  34.78483       5.358654  31.98182       6.999743  38.75348       8.328959  97.55341 11.99757 106.2597 13.10617 -8.706306      17.76833 
1 1 1 9   7  31 o 105.6530 11.73091  43.06973       6.455958  42.93586       11.70489  43.12825       7.739708  99.07507 20.43265 112.2309 11.53097 -13.15583      23.46181 
1 1 1 9   8  0  o 318.3196 10.72105  304.8368       20.36876  331.8647       29.19047  279.1882       28.43589  332.1276 14.69569 304.5115 15.61410 27.61606       21.44209 
1 1 1 9   8  1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 9   8  2  o 243.1615 12.87356  177.6613       18.72146  0.000000       0.000000  177.6613       18.72146  ?        ?        243.1615 12.87356 ?              ?        
1 1 1 9   8  3  o 249.4100 13.41401  187.0227       20.00870  187.0227       20.00870  0.000000       0.000000  249.4100 13.41401 ?        ?        ?              ?        
1 1 1 9   8  4  o 189.3042 11.74161  107.6294       13.29334  107.6294       13.29334  0.000000       0.000000  189.3042 11.74161 ?        ?        ?              ?        
1 1 1 9   8  5  o 336.7570 10.53151  342.5695       21.15142  358.7449       29.31971  325.0163       30.54304  345.1822 14.20251 328.3317 15.55439 16.85043       21.06301 
1 1 1 9   8  6  o 275.9187 9.978740  229.3088       16.46236  230.2385       23.57003  228.4234       23.00292  276.4440 14.25629 275.3934 13.96636 1.050568       19.95748 
1 1 1 9   8  7  o 220.0034 8.190769  145.5516       10.73234  145.8417       14.54000  145.2044       15.90769  220.2993 11.03583 219.7076 12.10641 0.5916138      16.38154 
1 1 1 9   8  8  o 435.2471 13.04375  576.5718       33.83146  595.7972       46.42485  554.7997       49.40381  443.3277 17.50973 427.1665 19.33824 16.16116       26.08751 
1 1 1 9   8  9  o 273.7452 9.934415  227.2640       16.18244  249.9573       22.68879  203.7668       23.08725  287.8752 13.17834 259.6151 14.86949 28.26010       19.86883 
1 1 1 9   8  10 o 135.7494 7.693066  55.16053       6.170337  53.56343       8.068812  57.40989       9.575778  133.4569 10.10933 138.0419 11.59890 -4.584976      15.38613 
1 1 1 9   8  11 o 30.33653 8.247680  1.264858       2.439051  3.832159       2.743082  -8.428883      5.330233  35.95019 11.38177 24.72288 11.93952 11.22731       16.49536 
1 1 1 9   8  12 o 277.3171 9.937824  235.3321       16.32340  259.9578       22.46114  207.7681       23.76342  293.1576 12.81104 261.4767 15.19601 31.68082       19.87565 
1 1 1 9   8  13 o 217.5764 9.075467  143.7819       11.75141  147.4318       15.97432  139.4768       17.34862  220.7511 12.09966 214.4017 13.52977 6.349335       18.15093 
1 1 1 9   8  14 o 442.7409 36.08865  754.8960       56.47485  645.5757       154.3559  771.7918       60.68230  386.9109 69.24878 498.5708 20.35115 -111.6599      72.17730 
1 1 1 9   8  15 o 92.50554 12.64958  31.49398       6.339714  15.18170       10.76023  40.16731       7.846163  69.91241 22.58596 115.0987 11.39832 -45.18625      25.29915 
1 1 1 9   8  16 f 25.13105 12.28852  -11.47472      6.140447  -11.47472      6.140447  0.000000       0.000000  25.13105 12.28852 ?        ?        ?              ?        
1 1 1 9   8  17 o 251.7830 13.37874  194.4058       20.14595  194.4058       20.14595  0.000000       0.000000  251.7830 13.37874 ?        ?        ?              ?        
1 1 1 9   8  18 o 68.05222 12.04261  13.96550       4.997523  22.21181       7.942483  8.561006       6.429899  83.05560 16.57056 53.04885 17.47895 30.00674       24.08521 
1 1 1 9   8  19 o 204.7189 7.811022  126.9141       9.516909  144.9716       14.20679  112.2145       12.81798  217.8659 10.90337 191.5720 11.18771 26.29384       15.62204 
1 1 1 9   8  20 o 103.9658 9.116506  33.48506       4.840635  33.21207       9.798970  33.57319       5.567371  102.7972 15.93870 105.1344 8.854401 -2.337204      18.23301 
1 1 1 9   8  21 o 235.7915 11.35762  171.0519       16.01629  0.000000       0.000000  171.0519       16.01629  ?        ?        235.7915 11.35762 ?              ?        
1 1 1 9   8  22 o 108.9051 9.294139  38.77914       5.292490  32.96167       9.885443  41.11662       6.266194  101.7154 16.25037 116.0948 9.024947 -14.37944      18.58828 
1 1 1 9   8  23 o 234.1388 9.343599  170.2664       12.85536  179.4393       20.35250  164.1775       16.58187  238.4597 14.27107 229.8179 12.06433 8.641785       18.68720 
1 1 1 9   8  24 o 91.29399 12.05952  29.51125       6.121049  19.35527       9.583378  36.50939       7.955166  74.50066 20.74326 108.0873 12.30632 -33.58666      24.11904 
1 1 1 9   8  25 o 81.91441 9.915884  17.12618       4.138950  32.21469       9.158039  13.25317       4.639846  99.91044 15.32658 63.91837 12.58550 35.99207       19.83177 
1 1 1 9   8  26 o 71.05443 13.31976  18.30015       4.609979  14.21267       12.97326  18.89086       4.931855  64.35210 24.43748 77.75675 10.60537 -13.40466      26.63952 
1 1 1 9   8  27 o 89.65044 12.35137  28.14453       6.312118  27.05064       10.08234  28.84965       8.094769  85.76202 20.02115 93.53886 14.46992 -7.776848      24.70273 
1 1 1 9   8  28 o 49.04420 12.80878  8.186454       4.897541  6.425808       8.564923  9.041810       5.969819  47.54165 19.29512 50.54674 16.85105 -3.005089      25.61756 
1 1 1 9   8  29 o 168.3614 7.932606  94.19209       7.896920  82.61111       11.45454  104.6824       10.90182  156.9843 12.20043 179.7384 10.14172 -22.75404      15.86521 
1 1 1 9   8  30 o 68.86948 9.098013  16.64177       3.537149  17.28786       5.817068  16.26274       4.455475  67.99210 14.73112 69.74686 10.68127 -1.754768      18.19603 
1 1 1 9   9  0  o 270.4451 13.57921  220.3376       21.96341  0.000000       0.000000  220.3376       21.96341  ?        ?        270.4451 13.57921 ?              ?        
1 1 1 9   9  1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 9   9  2  o 66.41370 15.98934  13.85914       6.274674  13.85914       6.274674  0.000000       0.000000  66.41370 15.98934 ?        ?        ?              ?        
1 1 1 9   9  3  o 126.9835 7.868921  48.46354       5.949240  42.53974       8.275734  54.79887       8.558375  118.9237 11.63568 135.0433 10.59673 -16.11961      15.73784 
1 1 1 9   9  4  o 78.21792 10.32199  19.02477       4.679672  16.82731       6.912655  20.88384       6.358173  73.17451 16.22151 83.26133 12.76858 -10.08682      20.64398 
1 1 1 9   9  5  o 413.1141 13.61153  522.8923       33.29578  440.9119       47.19416  604.1346       46.98125  380.0658 20.76267 446.1623 17.60700 -66.09653      27.22306 
1 1 1 9   9  6  o 87.64663 9.813392  23.50307       4.779867  13.98238       6.397194  35.53608       7.191882  66.62240 16.20983 108.6709 11.06581 -42.04846      19.62678 
1 1 1 9   9  7  o 52.89014 10.62073  9.198381       3.675051  4.056022       6.345371  11.79399       4.508122  44.36280 17.03208 61.41747 12.69284 -17.05467      21.24146 
1 1 1 9   9  8  o 46.98664 11.79799  5.490349       4.184250  7.900749       6.347568  3.638095       5.564332  52.24839 17.37399 41.72489 15.96605 10.52350       23.59598 
1 1 1 9   9  9  o 255.3426 9.926915  198.8767       15.04403  174.9262       21.60711  221.4112       20.95866  240.0727 15.04900 270.6124 12.94999 -30.53975      19.85383 
1 1 1 9   9  10 o 93.12889 9.764556  26.74679       5.176637  19.76900       7.122647  34.55925       7.536621  79.29373 15.57522 106.9640 11.78128 -27.67031      19.52911 
1 1 1 9   9  11 o 191.5082 8.793665  110.9236       9.917048  86.64525       13.60735  138.4281       14.48324  168.9756 13.46490 214.0408 11.31418 -45.06520      17.58733 
1 1 1 9   9  12 o 266.2720 13.98074  215.8353       22.26393  0.000000       0.000000  215.8353       22.26393  ?        ?        266.2720 13.98074 ?              ?        
1 1 1 9   9  13 o 138.4061 11.95868  58.14283       9.898855  0.000000       0.000000  58.14283       9.898855  ?        ?        138.4061 11.95868 ?              ?        
1 1 1 9   9  14 o 200.3374 13.36563  122.5832       16.01393  122.5832       16.01393  0.000000       0.000000  200.3374 13.36563 ?        ?        ?              ?        
1 1 1 9   9  15 o 183.1404 8.599365  99.25146       9.276223  124.8303       14.62241  82.02462       12.00001  202.3193 12.08468 163.9615 12.23752 38.35774       17.19873 
1 1 1 9   9  16 o 201.5726 9.517761  126.6497       11.28544  104.4559       16.33220  146.9297       15.61217  183.8349 14.85493 219.3104 11.90304 -35.47546      19.03552 
1 1 1 9   9  17 o 136.4585 9.042186  55.92186       7.269630  71.54589       11.17855  44.47179       9.569577  152.7564 12.23601 120.1606 13.31633 32.59583       18.08437 
1 1 1 9   9  18 o 109.6908 9.582507  37.08383       6.232249  38.25180       9.511752  36.20521       8.249806  110.9826 14.33044 108.3990 12.72542 2.583542       19.16501 
1 1 1 9   9  19 o 132.7381 9.211216  54.15258       7.267710  58.02977       11.03004  51.17778       9.661562  136.7438 13.48724 128.7324 12.54912 8.011368       18.42243 
1 1 1 9   9  20 o 36.21907 11.04773  -0.7486777E-01 4.377824  -2.746403      6.977533  1.659543       5.622086  35.06411 15.79446 37.37403 15.45135 -2.309921      22.09546 
1 1 1 9   9  21 o 127.4380 9.318976  50.41412       7.030971  52.64454       10.82211  48.78507       9.248808  129.5329 13.96965 125.3431 12.33783 4.189789       18.63795 
1 1 1 9   9  22 o 260.2683 13.92946  213.3761       21.68212  0.000000       0.000000  213.3761       21.68212  ?        ?        260.2683 13.92946 ?              ?        
1 1 1 9   9  23 o 50.70652 19.34789  6.889286       8.156657  6.889286       8.156657  0.000000       0.000000  50.70652 19.34789 ?        ?        ?              ?        
1 1 1 9   9  24 f 64.87581 12.11184  13.57871       4.526533  0.000000       0.000000  13.57871       4.526533  ?        ?        64.87581 12.11184 ?              ?        
1 1 1 9   9  25 o 130.5099 14.54882  55.99507       10.62313  38.02886       13.41026  86.26342       17.40617  101.4660 22.67016 159.5538 18.24105 -58.08780      29.09763 
1 1 1 9   9  26 o 63.03348 12.48687  14.09083       4.934171  11.78728       6.842516  16.58627       7.121804  57.70153 17.93361 68.36542 17.38026 -10.66388      24.97375 
1 1 1 9   9  27 o 79.66222 11.34955  21.76942       4.541492  23.24580       9.382062  21.31762       5.190074  77.67833 20.05676 81.64610 10.62899 -3.967766      22.69910 
1 1 1 9   9  28 o 44.76548 10.88534  5.007802       3.500250  12.81260       6.434227  1.727167       4.171522  57.74626 17.28285 31.78470 13.23880 25.96156       21.77068 
1 1 1 9   9  29 o 74.62914 10.32187  21.46179       4.316314  16.25199       6.916521  24.78494       5.523980  63.06733 17.64441 86.19095 10.71628 -23.12362      20.64374 
1 1 1 9   10 0  f 207.4635 12.58383  129.8726       15.61352  129.8726       15.61352  0.000000       0.000000  207.4635 12.58383 ?        ?        ?              ?        
1 1 1 9   10 1  o 177.3850 8.509755  95.91244       8.924029  81.99146       12.90156  108.6831       12.35701  164.7737 13.09206 189.9963 10.87482 -25.22263      17.01951 
1 1 1 9   10 2  o 124.1752 11.08185  46.44228       8.229883  0.000000       0.000000  46.44228       8.229883  ?        ?        124.1752 11.08185 ?              ?        
1 1 1 9   10 3  o 70.73058 10.98825  15.93229       4.602744  11.96127       6.899230  19.11722       6.178731  61.90955 17.72873 79.55160 12.98686 -17.64205      21.97650 
1 1 1 9   10 4  o 74.20068 11.00529  17.14606       4.699406  18.91185       7.144900  15.79974       6.238798  77.53824 15.94014 70.86314 15.17819 6.675102       22.01058 
1 1 1 9   10 5  o 366.0656 12.18733  408.8933       26.66080  395.6435       38.00254  421.7349       37.41249  360.0505 17.64830 372.0807 16.81254 -12.03015      24.37466 
1 1 1 9   10 6  o 258.3256 9.808708  202.6341       15.12353  192.3926       21.68602  212.3311       21.10175  251.8253 14.39906 264.8259 13.32329 -13.00055      19.61742 
1 1 1 9   10 7  o 240.2394 8.398832  175.0714       11.98726  198.7739       16.99753  151.6181       16.90792  256.6430 11.07414 223.8358 12.63032 32.80722       16.79766 
1 1 1 9   10 8  o 123.7678 6.999894  45.96718       5.161757  43.95202       6.947579  48.45000       7.711727  120.7811 9.618081 126.7545 10.17284 -5.973434      13.99979 
1 1 1 9   10 9  o 139.5782 7.657642  57.26880       6.251533  51.75787       7.909259  66.44362       10.20521  130.9677 10.09777 148.1888 11.51490 -17.22115      15.31528 
1 1 1 9   10 10 o 252.2084 16.53069  196.4597       19.27476  206.8139       45.06361  194.1413       21.32377  252.0932 29.88950 252.3237 14.13057 -0.2304993     33.06139 
1 1 1 9   10 11 o 153.8245 10.81390  71.54383       9.169859  75.27457       16.72759  69.94106       10.96407  155.9261 17.93776 151.7228 12.08300 4.203293       21.62781 
1 1 1 9   10 12 o 124.4479 13.40122  47.33191       9.974206  47.33191       9.974206  0.000000       0.000000  124.4479 13.40122 ?        ?        ?              ?        
1 1 1 9   10 13 o 178.4482 8.921062  97.33109       9.482940  96.84333       14.02572  97.74181       12.87044  177.8610 13.18554 179.0354 12.02010 -1.174332      17.84212 
1 1 1 9   10 14 o 137.0670 9.798663  60.54115       7.585733  40.11515       11.09508  78.47015       10.39482  113.5566 16.33698 160.5773 10.82397 -47.02076      19.59733 
1 1 1 9   10 15 o 298.9573 10.93228  277.4496       19.52373  269.6377       26.84358  286.2231       28.44763  294.6634 15.23239 303.2513 15.68546 -8.587830      21.86456 
1 1 1 9   10 16 o 116.2111 8.059874  41.53093       5.470112  42.28080       7.058171  40.40314       8.655840  117.8369 10.01531 114.5852 12.63090 3.251747       16.11975 
1 1 1 9   10 17 o 226.8586 8.823236  158.2483       11.95102  146.5595       16.45617  171.2934       17.38461  217.9372 12.62558 235.7800 12.32854 -17.84280      17.64647 
1 1 1 9   10 18 o 252.9795 9.826891  199.8812       14.81738  217.9358       20.94390  181.7886       20.96601  264.9309 13.21839 241.0282 14.54459 23.90269       19.65378 
1 1 1 9   10 19 o 181.7755 8.624828  102.4472       9.364660  105.9352       13.08790  98.78819       13.40506  185.1401 11.82015 178.4108 12.56322 6.729248       17.24966 
1 1 1 9   10 20 o 187.4333 8.782107  109.1187       9.826665  100.3922       13.63658  118.5453       14.17294  179.4816 12.70396 195.3849 12.12893 -15.90334      17.56421 
1 1 1 9   10 21 o 119.8081 9.578163  45.79802       6.740672  37.60133       9.755197  53.28750       9.324858  108.7265 15.00217 130.8896 11.91217 -22.16307      19.15633 
1 1 1 9   10 22 o 75.09664 16.68143  18.91286       7.297223  0.000000       0.000000  18.91286       7.297223  ?        ?        75.09664 16.68143 ?              ?        
1 1 1 9   10 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 9   10 24 o 115.6074 13.64370  43.04494       9.433313  43.04494       9.433313  0.000000       0.000000  115.6074 13.64370 ?        ?        ?              ?        
1 1 1 9   10 25 o 78.25740 12.13225  21.90678       5.527307  18.32524       8.130678  24.98411       7.536659  70.87247 18.85341 85.64233 15.27464 -14.76986      24.26449 
1 1 1 9   10 26 o 58.83972 11.50494  12.75252       4.696827  5.222150       6.957155  19.05889       6.366686  43.76432 17.51995 73.91512 14.91664 -30.15081      23.00989 
1 1 1 9   10 27 o 41.39520 11.07613  4.985964       3.496921  7.658917       6.432348  3.864528       4.166401  46.48046 17.30125 36.30994 13.83434 10.17052       22.15225 
1 1 1 9   10 28 o 87.43164 12.79494  32.50407       6.392523  23.85026       10.27172  37.97455       8.166800  70.87907 21.96330 103.9842 13.13222 -33.10513      25.58987 
1 1 1 9   11 0  o 346.5573 16.22170  366.6888       33.62156  0.000000       0.000000  366.6888       33.62156  ?        ?        346.5573 16.22170 ?              ?        
1 1 1 9   11 1  o 335.2669 11.32741  342.6931       22.67659  370.4049       32.61221  316.7520       31.55309  348.5319 15.64557 322.0019 16.38465 26.53006       22.65481 
1 1 1 9   11 2  o 68.59288 11.20458  14.80429       4.486356  16.15284       6.731831  13.72677       6.017436  71.36881 16.14878 65.81695 15.53665 5.551865       22.40917 
1 1 1 9   11 3  o 213.4297 12.34152  137.9687       15.75324  0.000000       0.000000  137.9687       15.75324  ?        ?        213.4297 12.34152 ?              ?        
1 1 1 9   11 4  o 178.7078 8.521585  96.16066       9.076393  107.8977       13.37483  86.14143       12.35738  188.7961 11.84538 168.6195 12.25384 20.17653       17.04317 
1 1 1 9   11 5  o 113.1239 13.11788  38.87504       8.874919  38.87504       8.874919  0.000000       0.000000  113.1239 13.11788 ?        ?        ?              ?        
1 1 1 9   11 6  o 266.3357 10.14870  217.7900       16.01479  185.1180       22.72876  250.0036       22.56876  245.9494 15.45196 286.7221 13.16134 -40.77271      20.29739 
1 1 1 9   11 7  o 288.1766 10.49989  254.1287       18.08305  252.6210       26.02797  255.5354       25.14166  287.2157 15.15255 289.1375 14.53929 -1.921783      20.99978 
1 1 1 9   11 8  o 233.7815 15.48913  188.5775       16.17075  146.2200       36.23512  199.1113       18.06995  211.5304 28.64248 256.0327 11.80091 -44.50227      30.97827 
1 1 1 9   11 9  o 170.3140 11.03017  88.03419       11.23515  88.03419       11.23515  0.000000       0.000000  170.3140 11.03017 ?        ?        ?              ?        
1 1 1 9   11 10 o 198.1378 11.32610  119.4033       13.42128  119.4033       13.42128  0.000000       0.000000  198.1378 11.32610 ?        ?        ?              ?        
1 1 1 9   11 11 o 126.7558 7.745457  48.55223       5.804008  46.80989       7.593173  51.00086       9.001593  124.1784 10.22424 129.3333 11.63758 -5.154900      15.49091 
1 1 1 9   11 12 o 114.6050 7.545559  40.08043       5.144040  41.09410       6.979000  38.87464       7.611645  116.3124 10.03277 112.8975 11.27322 3.414955       15.09112 
1 1 1 9   11 13 o 82.66241 11.52660  22.02614       5.505301  19.85580       8.425896  23.64284       7.272225  77.83033 18.39310 87.49451 13.89761 -9.664177      23.05319 
1 1 1 9   11 14 o 74.16486 8.979906  16.57367       3.637661  15.48068       4.376026  19.01799       6.544106  71.26272 10.26765 77.06699 14.73534 -5.804268      17.95981 
1 1 1 9   11 15 o 195.8660 7.921513  117.5969       9.249126  117.6010       12.58935  117.5922       13.63343  196.0650 10.73635 195.6669 11.65042 0.3981323      15.84303 
1 1 1 9   11 16 o 124.3635 7.436702  45.52440       5.420534  37.90002       6.893003  57.87987       8.774776  111.2918 10.35616 137.4352 10.67558 -26.14339      14.87340 
1 1 1 9   11 17 o 68.81752 9.894384  13.70858       3.732239  10.63342       4.471074  20.77615       6.778177  57.37095 13.29146 80.26409 14.66058 -22.89314      19.78877 
1 1 1 9   11 18 o 49.34620 11.25740  7.443054       3.710734  6.510015       4.740332  8.919580       5.963195  45.88399 15.00250 52.80840 16.78812 -6.924408      22.51479 
1 1 1 9   11 19 o 154.4011 11.89964  76.48400       9.724643  77.41382       18.63067  76.13580       11.40100  152.3949 20.44145 156.4072 12.18821 -4.012283      23.79927 
1 1 1 9   11 20 o 104.4509 13.64256  31.94058       7.154216  47.11199       15.41885  27.77826       8.076197  115.3623 23.15300 93.53938 14.43664 21.82296       27.28512 
1 1 1 9   11 21 o 91.30575 14.85551  26.73219       8.112074  26.73219       8.112074  0.000000       0.000000  91.30575 14.85551 ?        ?        ?              ?        
1 1 1 9   11 22 o 82.54994 12.14468  25.09728       5.889798  13.39946       9.085387  33.57701       7.735391  62.13330 20.78900 102.9666 12.56145 -40.83329      24.28935 
1 1 1 9   11 23 o 105.8016 9.390924  36.08030       5.940780  35.07235       8.364287  37.10640       8.439279  104.2311 13.41792 107.3721 13.14219 -3.140984      18.78185 
1 1 1 9   11 24 o 156.2911 12.53924  79.19337       11.72065  0.000000       0.000000  79.19337       11.72065  ?        ?        156.2911 12.53924 ?              ?        
1 1 1 9   11 25 o 45.21282 18.76114  5.228907       8.332670  5.228907       8.332670  0.000000       0.000000  45.21282 18.76114 ?        ?        ?              ?        
1 1 1 9   11 26 o 64.72859 12.50907  16.19025       4.961741  18.95242       7.540471  14.08101       6.589252  69.38111 18.01343 60.07607 17.36156 9.305038       25.01814 
1 1 1 9   11 27 o 50.53266 13.00968  9.942506       4.880113  14.13927       8.410990  7.812746       5.991770  55.93267 19.93760 45.13266 16.71824 10.80001       26.01936 
1 1 1 9   12 0  o 134.9385 8.163136  54.68739       6.551940  62.60032       9.850964  48.41010       8.773958  143.6115 11.46947 126.2655 11.61889 17.34603       16.32627 
1 1 1 9   12 1  o 189.6525 8.649214  109.8294       9.760803  104.2390       14.30837  114.6954       13.34921  184.9304 12.93706 194.3746 11.48338 -9.444183      17.29843 
1 1 1 9   12 2  f 254.6357 9.624405  197.7834       14.64407  205.8864       21.25657  190.4635       20.20325  259.5589 13.69339 249.7124 13.52804 9.846466       19.24881 
1 1 1 9   12 3  o 40.08808 10.98182  2.107283       3.863633  6.437012       6.090346  -0.8087436     4.998128  48.25275 16.99060 31.92340 13.91839 16.32935       21.96365 
1 1 1 9   12 4  o 124.3693 11.37426  46.99714       8.460238  0.000000       0.000000  46.99714       8.460238  ?        ?        124.3693 11.37426 ?              ?        
1 1 1 9   12 5  o 154.5442 11.49328  72.64336       10.62290  0.000000       0.000000  72.64336       10.62290  ?        ?        154.5442 11.49328 ?              ?        
1 1 1 9   12 6  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 9   12 7  o 186.4605 13.03748  106.4953       14.53874  106.4953       14.53874  0.000000       0.000000  186.4605 13.03748 ?        ?        ?              ?        
1 1 1 9   12 8  o 75.55737 17.10518  18.47654       7.549584  18.47654       7.549584  0.000000       0.000000  75.55737 17.10518 ?        ?        ?              ?        
1 1 1 9   12 9  o 84.98268 8.446778  22.01005       4.274392  19.30928       5.872948  25.05202       6.232904  79.39053 12.36919 90.57482 11.50632 -11.18429      16.89356 
1 1 1 9   12 10 o 113.3257 7.909322  38.99528       5.290896  37.86604       6.903614  40.60267       8.236529  111.5185 10.35103 115.1330 11.96185 -3.614525      15.81864 
1 1 1 9   12 11 o 109.8727 7.879679  35.65878       5.089067  29.26422       6.544115  45.44266       8.094707  97.82381 11.18562 121.9215 11.10132 -24.09767      15.75936 
1 1 1 9   12 12 o 124.5382 7.362159  47.04192       5.457416  41.15593       7.420802  53.97511       8.053916  116.0390 10.69302 133.0373 10.12249 -16.99833      14.72432 
1 1 1 9   12 13 o 112.7927 8.163765  39.91478       5.312671  42.80478       6.840417  35.52152       8.433862  118.5039 9.651694 107.0815 13.16940 11.42247       16.32753 
1 1 1 9   12 14 o 76.48928 11.41601  17.78868       5.157323  27.41198       8.223917  11.55103       6.621049  93.51982 14.70377 59.45874 17.46712 34.06108       22.83202 
1 1 1 9   12 15 o 87.15730 11.13867  25.21291       5.472572  20.76808       8.545242  28.30351       7.125540  78.78277 18.45910 95.53184 12.47163 -16.74907      22.27734 
1 1 1 9   12 16 o 61.33256 10.32580  11.34466       3.504297  9.697409       4.180301  15.23863       6.427222  54.74123 12.96797 67.92389 16.07235 -13.18266      20.65160 
1 1 1 9   12 17 o 133.6909 10.01747  60.45811       7.329448  42.67707       11.83436  71.52262       9.335381  114.8961 17.22238 152.4857 10.23662 -37.58960      20.03493 
1 1 1 9   12 18 o 158.9707 11.62681  84.33779       9.841334  74.31937       17.94051  88.65005       11.77031  149.0796 20.12195 168.8618 11.65494 -19.78217      23.25362 
1 1 1 9   12 19 o 103.2819 11.36811  33.21316       7.021968  33.21316       7.021968  0.000000       0.000000  103.2819 11.36811 ?        ?        ?              ?        
1 1 1 9   12 20 o 51.09273 11.73277  7.582811       4.400762  13.35923       6.587067  2.925969       5.914371  62.53665 17.11423 39.64881 16.05412 22.88784       23.46554 
1 1 1 9   12 21 o 119.8941 11.71480  51.38564       7.368194  37.42733       12.11675  59.57583       9.281470  102.2052 20.53556 137.5829 11.27992 -35.37768      23.42959 
1 1 1 9   12 22 o 40.95633 12.41334  1.388440       4.902076  5.048504       9.347235  -0.1302285E-03 5.757351  47.83756 19.86206 34.07510 14.89506 13.76246       24.82668 
1 1 1 9   12 23 o 134.4330 9.238195  59.24039       7.406415  65.61618       10.86135  53.69891       10.12580  141.3678 12.84656 127.4982 13.27942 13.86961       18.47639 
1 1 1 9   12 24 o 48.40662 12.24272  8.332648       4.744760  4.181048       7.341070  11.31124       6.218089  41.93651 17.52274 54.87672 17.10234 -12.94020      24.48544 
1 1 1 9   12 25 o 109.5602 10.84237  44.60846       6.607890  34.03506       9.702750  53.75440       9.024055  93.08593 18.08035 126.0344 11.97199 -32.94851      21.68473 
1 1 1 9   12 26 o 61.56295 18.57400  16.50332       7.409526  16.50332       7.409526  0.000000       0.000000  61.56295 18.57400 ?        ?        ?              ?        
1 1 1 9   13 0  o 45.96395 10.80977  5.000475       3.643776  10.43794       5.851875  1.557323       4.656665  57.14524 16.31528 34.78266 14.18505 22.36259       21.61953 
1 1 1 9   13 1  o 49.37785 11.25498  7.492105       3.795544  6.096808       5.902252  8.475974       4.956250  46.99288 16.70685 51.76282 15.08572 -4.769943      22.50995 
1 1 1 9   13 2  o 130.3009 8.377151  51.78620       6.494709  52.97660       9.733141  50.83072       8.719967  131.5192 12.37421 129.0826 11.29537 2.436539       16.75430 
1 1 1 9   13 3  o 102.5579 11.77711  32.15444       7.223612  0.000000       0.000000  32.15444       7.223612  ?        ?        102.5579 11.77711 ?              ?        
1 1 1 9   13 4  o 36.17834 15.52905  0.000000       6.031018  0.000000       6.031018  0.000000       0.000000  36.17834 15.52905 ?        ?        ?              ?        
1 1 1 9   13 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 9   13 6  o 99.22549 9.155113  29.81037       5.381948  34.08562       8.337908  26.75690       7.046484  105.1547 13.25812 93.29626 12.62880 11.85846       18.31023 
1 1 1 9   13 7  o 110.5638 13.57204  37.78386       8.974373  37.78386       8.974373  0.000000       0.000000  110.5638 13.57204 ?        ?        ?              ?        
1 1 1 9   13 8  o 127.0889 8.694692  49.21883       6.560588  53.55133       10.03397  45.98359       8.670746  131.7997 12.72952 122.3782 11.84693 9.421417       17.38938 
1 1 1 9   13 9  o 43.37202 11.06981  4.620509       3.336404  6.701125       6.493911  3.874339       3.888921  48.85486 17.50764 37.88918 13.55156 10.96569       22.13961 
1 1 1 9   13 10 o 205.2406 8.608015  129.8097       10.55092  128.2587       14.50293  131.5536       15.37798  204.0863 11.88217 206.3950 12.45816 -2.308716      17.21603 
1 1 1 9   13 11 o 93.62292 8.899228  25.91599       4.657431  17.58735       5.925637  39.37661       7.533222  74.04499 13.89140 113.2009 11.12717 -39.15588      17.79846 
1 1 1 9   13 12 o 31.68519 9.722353  -1.562537      3.665235  2.237097       4.948414  -6.180718      5.455450  36.61745 14.73440 26.75294 12.68835 9.864506       19.44471 
1 1 1 9   13 13 f 118.6403 8.129736  42.64490       5.712399  37.04898       7.489601  50.42764       8.832608  109.5352 11.43296 127.7454 11.56105 -18.21021      16.25947 
1 1 1 9   13 14 o 71.87731 10.02404  17.59941       3.965127  19.85866       4.914951  13.38807       6.710369  80.38978 10.22285 63.36484 17.24585 17.02494       20.04809 
1 1 1 9   13 15 f 135.9970 10.16057  58.02707       7.584629  59.68549       13.80720  57.31036       9.076764  135.9012 16.98775 136.0927 11.15193 -0.1914368     20.32115 
1 1 1 9   13 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 9   13 17 o 148.9906 10.80697  68.87918       9.629616  68.87918       9.629616  0.000000       0.000000  148.9906 10.80697 ?        ?        ?              ?        
1 1 1 9   13 18 o 64.77621 9.488512  14.32040       3.476398  16.29105       4.380247  10.96662       5.714282  72.49881 10.10233 57.05363 16.06457 15.44518       18.97702 
1 1 1 9   13 19 o 62.37628 10.47875  12.01923       3.602935  10.18434       4.282904  16.46130       6.663864  55.43251 13.12242 69.32006 16.34070 -13.88755      20.95749 
1 1 1 9   13 20 o 55.83219 11.32406  10.75422       4.085820  13.67812       5.755812  7.784335       5.800895  63.05548 15.39650 48.60889 16.60980 14.44659       22.64813 
1 1 1 9   13 21 o 81.75444 9.811759  22.22947       4.691277  24.05961       6.999560  20.73692       6.321126  85.28922 13.72241 78.21967 14.02776 7.069542       19.62352 
1 1 1 9   13 22 o 36.94703 11.61576  0.7602236      4.748446  -2.568047      9.515313  1.863932       5.479502  38.46719 17.74863 35.42686 14.98964 3.040329       23.23151 
1 1 1 9   13 23 o 88.54215 11.36404  27.79821       5.811201  35.43748       9.233508  22.78771       7.477927  99.18747 15.56552 77.89684 16.56140 21.29063       22.72808 
1 1 1 9   13 24 o 88.15063 11.43685  30.41792       5.530697  26.14158       9.128781  32.89786       6.951808  78.22057 19.56404 98.08070 11.85135 -19.86013      22.87370 
1 1 1 9   14 0  o 146.8806 10.61073  65.95538       9.320860  0.000000       0.000000  65.95538       9.320860  ?        ?        146.8806 10.61073 ?              ?        
1 1 1 9   14 1  o 155.4082 11.18694  74.02404       10.39756  0.000000       0.000000  74.02404       10.39756  ?        ?        155.4082 11.18694 ?              ?        
1 1 1 9   14 2  o 88.83637 14.10970  24.54547       7.496440  24.54547       7.496440  0.000000       0.000000  88.83637 14.10970 ?        ?        ?              ?        
1 1 1 9   14 3  o 129.9769 8.475854  51.37385       6.546937  58.05828       9.957330  46.28359       8.689219  137.2905 12.12707 122.6632 11.84460 14.62739       16.95171 
1 1 1 9   14 4  o 42.47975 11.32172  4.420764       3.930540  2.904364       6.178549  5.451645       5.094290  40.99931 16.47601 43.96019 15.53275 -2.960876      22.64344 
1 1 1 9   14 5  o 206.7054 8.646085  129.6604       10.59324  149.4439       16.35951  115.3761       13.90112  219.9466 12.43674 193.4642 12.01443 26.48242       17.29217 
1 1 1 9   14 6  o 110.9609 8.594421  38.25016       5.643732  32.09552       7.982857  44.40045       7.980027  101.6891 13.12615 120.2327 11.09777 -18.54353      17.18884 
1 1 1 9   14 7  o 41.64321 11.24288  3.969114       3.992571  1.237101       6.252057  5.850517       5.188271  38.34480 16.10614 44.94162 15.69082 -6.596821      22.48576 
1 1 1 9   14 8  o 84.50481 16.56988  23.38743       8.074985  23.38743       8.074985  0.000000       0.000000  84.50481 16.56988 ?        ?        ?              ?        
1 1 1 9   14 9  o 71.47588 11.38273  17.73729       4.998550  9.045493       7.618763  24.30622       6.623335  54.48463 19.01462 88.46711 12.51839 -33.98248      22.76545 
1 1 1 9   14 10 o 116.3224 8.526506  41.88816       5.925846  44.27101       8.596701  39.73088       8.179667  119.4777 12.03092 113.1671 12.08562 6.310547       17.05301 
1 1 1 9   14 11 o 43.08278 10.51300  5.008637       3.614268  8.544237       4.833779  0.5257081      5.442973  51.30339 14.88278 34.86217 14.85246 16.44121       21.02600 
1 1 1 9   14 12 o 53.51064 12.41699  9.033126       4.344423  8.859979       8.049280  9.104297       5.160633  54.22940 19.48569 52.79187 15.39593 1.437527       24.83398 
1 1 1 9   14 13 f 33.96605 10.50779  -0.7157332     4.019794  0.5339094      6.171606  -1.636512      5.297647  36.76066 15.74206 31.17143 13.92271 5.589228       21.01557 
1 1 1 9   14 14 o 143.1564 14.39478  65.25845       12.32430  65.25845       12.32430  0.000000       0.000000  143.1564 14.39478 ?        ?        ?              ?        
1 1 1 9   14 15 o 109.9218 8.313573  37.79737       5.441885  42.52361       7.831428  33.38451       7.567338  116.7850 11.21263 103.0586 12.27758 13.72643       16.62715 
1 1 1 9   14 16 o 38.26538 10.81667  2.907582       3.771922  3.943743       5.170331  1.728698       5.514936  39.94847 15.36559 36.58229 15.22826 3.366177       21.63334 
1 1 1 9   14 17 o 67.18756 10.27831  14.47936       4.111239  10.06208       5.405963  20.53854       6.331441  54.40695 15.72629 79.96817 13.23851 -25.56122      20.55661 
1 1 1 9   14 18 o 67.98796 11.17532  16.16549       4.403915  16.98291       5.685987  14.93996       6.962182  71.17077 13.85694 64.80515 17.53672 6.365616       22.35065 
1 1 1 9   14 19 o 57.39598 10.82948  10.98978       3.664272  9.373623       4.543344  13.99736       6.197875  52.14045 14.19039 62.65152 16.36287 -10.51106      21.65896 
1 1 1 9   14 20 f 74.76009 9.718324  19.26742       4.196007  20.83740       5.661777  17.35439       6.249803  79.74323 11.87169 69.77694 15.38981 9.966286       19.43665 
1 1 1 9   14 21 o 34.30404 10.05342  1.923244       3.226967  4.474103       5.565418  0.6313087      3.960727  39.50762 15.71809 29.10046 12.53902 10.40715       20.10684 
1 1 1 9   14 22 o 79.10555 10.69727  23.41860       4.872491  20.86668       7.366148  25.40378       6.496905  72.58649 17.22684 85.62461 12.68708 -13.03812      21.39453 
1 1 1 9   14 23 o 49.92749 16.82984  10.35103       5.954812  0.000000       0.000000  10.35103       5.954812  ?        ?        49.92749 16.82984 ?              ?        
1 1 1 9   15 0  o 114.6967 12.79606  40.93461       8.777553  40.93461       8.777553  0.000000       0.000000  114.6967 12.79606 ?        ?        ?              ?        
1 1 1 9   15 1  o 44.38205 10.76049  4.653376       3.284363  9.392226       6.044916  2.668509       3.912185  54.01439 16.86725 34.74971 13.36595 19.26468       21.52098 
1 1 1 9   15 2  o 47.71829 10.85516  7.248568       3.497531  5.379261       5.989730  8.215688       4.308311  45.04158 16.70926 50.39500 13.86140 -5.353424      21.71032 
1 1 1 9   15 3  o 70.29550 10.50342  15.19939       4.101884  19.47396       7.135093  13.08928       5.013109  77.00237 16.01535 63.58862 13.59395 13.41375       21.00683 
1 1 1 9   15 4  o 99.41051 8.176868  30.76882       4.798736  29.13118       7.273907  32.03083       6.385439  96.75224 12.57073 102.0688 10.46048 -5.316544      16.35374 
1 1 1 9   15 5  o 163.4603 8.755155  84.18169       8.369859  77.04967       12.92149  89.33727       10.98615  156.6564 13.79171 170.2642 10.78887 -13.60780      17.51031 
1 1 1 9   15 6  o 38.21362 11.23304  1.760006       4.195465  0.6451567      6.669478  2.490046       5.397060  38.32909 16.38791 38.09815 15.36755 0.2309456      22.46609 
1 1 1 9   15 7  o 98.37207 9.814096  30.73440       5.654526  28.97363       8.769520  31.98740       7.397754  95.37654 15.37404 101.3676 12.20266 -5.991058      19.62819 
1 1 1 9   15 8  o 33.75196 14.13049  1.034422       4.787066  0.000000       0.000000  1.034422       4.787066  ?        ?        33.75196 14.13049 ?              ?        
1 1 1 9   15 9  o 272.2048 10.42939  235.2306       16.91841  241.3471       25.11729  230.1508       22.89000  274.8382 15.28092 269.5714 14.19795 5.266815       20.85877 
1 1 1 9   15 10 o 67.07878 15.89125  15.00949       6.277218  0.000000       0.000000  15.00949       6.277218  ?        ?        67.07878 15.89125 ?              ?        
1 1 1 9   15 11 o 86.15969 17.39464  25.03002       8.654428  25.03002       8.654428  0.000000       0.000000  86.15969 17.39464 ?        ?        ?              ?        
1 1 1 9   15 12 o 29.93101 12.65591  0.5606278      3.901993  0.5606278      3.901993  0.000000       0.000000  29.93101 12.65591 ?        ?        ?              ?        
1 1 1 9   15 13 o 90.82083 9.201000  26.32968       4.973449  27.65646       6.837056  24.83863       7.247952  93.58208 12.21603 88.05957 13.76235 5.522514       18.40200 
1 1 1 9   15 14 o 122.5535 8.337637  46.89492       6.071121  41.94903       8.054575  53.40147       9.238375  115.2246 11.68829 129.8823 11.89322 -14.65762      16.67527 
1 1 1 9   15 15 o 121.7968 8.169002  47.36822       5.908581  50.49810       8.096730  43.80268       8.641875  126.6357 10.69073 116.9579 12.35470 9.677780       16.33800 
1 1 1 9   15 16 o 39.27097 10.21635  3.698983       3.624208  7.706344       4.668972  -2.376010      5.748637  47.67795 14.81322 30.86398 14.07352 16.81397       20.43271 
1 1 1 9   15 17 o 49.01662 13.11198  7.912219       5.057601  6.558526       9.436839  8.457737       5.990612  48.73071 20.06969 49.30253 16.87907 -0.5718231     26.22395 
1 1 1 9   15 18 o 121.8889 11.00095  52.98497       7.472212  48.70635       12.62020  55.29455       9.272154  114.3349 18.45616 129.4429 11.97722 -15.10806      22.00190 
1 1 1 9   15 19 o 47.01328 10.95043  8.203321       3.532740  8.842072       4.297734  6.872537       6.203374  49.50539 13.92923 44.52117 16.90041 4.984219       21.90085 
1 1 1 9   15 20 o 37.85470 9.445727  5.050693       2.841845  6.649306       3.316633  0.6352790      5.512027  43.23083 12.26202 32.47857 14.37115 10.75226       18.89145 
1 1 1 9   15 21 o 51.32656 16.85459  10.98004       5.980596  0.000000       0.000000  10.98004       5.980596  ?        ?        51.32656 16.85459 ?              ?        
1 1 1 9   16 0  o 90.19555 6.889299  25.38634       3.583169  26.57634       4.572298  23.49234       5.768339  93.34100 8.190601 87.05010 11.07988 6.290894       13.77860 
1 1 1 9   16 1  o 71.11127 7.339420  15.67767       3.056088  15.96498       3.964787  15.25707       4.797114  72.15884 9.187219 70.06370 11.44829 2.095139       14.67884 
1 1 1 9   16 2  o 150.1677 8.459115  70.29782       7.468478  70.65847       11.67523  70.04804       9.716529  149.9170 13.02171 150.4184 10.80099 -0.5014343     16.91823 
1 1 1 9   16 3  o 87.41390 9.495442  22.06199       4.612832  35.26211       8.003317  15.49563       5.644732  106.0312 12.62089 68.79661 14.19038 37.23459       18.99088 
1 1 1 9   16 4  o 109.6380 10.03692  41.06880       5.865743  29.88177       9.468419  48.03627       7.472361  94.47195 17.39934 124.8041 10.01112 -30.33218      20.07385 
1 1 1 9   16 5  o 128.7328 8.510759  50.56624       6.409869  58.08343       10.43712  46.01403       8.122024  135.8237 12.84869 121.6420 11.16437 14.18163       17.02152 
1 1 1 9   16 6  o 91.67632 10.37118  29.04767       5.134304  20.61268       8.152081  34.59333       6.610023  77.68949 17.91182 105.6632 10.46004 -27.97366      20.74236 
1 1 1 9   16 7  o 125.4158 10.96191  48.97842       8.222139  0.000000       0.000000  48.97842       8.222139  ?        ?        125.4158 10.96191 ?              ?        
1 1 1 9   16 8  o 72.52626 13.40188  17.17875       5.598963  0.000000       0.000000  17.17875       5.598963  ?        ?        72.52626 13.40188 ?              ?        
1 1 1 9   16 9  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 9   16 10 o 51.55621 12.73345  8.618212       4.775552  8.165242       7.671230  8.904833       6.102178  51.36488 18.93825 51.74754 17.02661 -0.3826599     25.46689 
1 1 1 9   16 11 o 92.71120 16.86918  29.52994       9.008883  29.52994       9.008883  0.000000       0.000000  92.71120 16.86918 ?        ?        ?              ?        
1 1 1 9   16 12 o 41.87971 10.83934  5.042560       3.723004  7.344112       4.846003  1.727447       5.815973  46.95600 15.15592 36.80342 15.50042 10.15258       21.67867 
1 1 1 9   16 13 o 53.49124 11.32724  8.672228       4.178067  3.689725       5.359682  16.38972       6.670424  39.02201 15.45637 67.96047 16.56279 -28.93847      22.65447 
1 1 1 9   16 14 o 104.8063 10.07404  36.30114       6.092594  39.49825       10.15575  34.50355       7.615140  106.9396 15.87915 102.6731 12.40152 4.266495       20.14808 
1 1 1 9   16 15 o 32.39318 10.30075  -1.615883      4.368693  -7.416770      7.167427  1.813187       5.510667  29.45419 14.12651 35.33216 14.99545 -5.877974      20.60151 
1 1 1 9   16 16 o 65.63992 13.07156  17.02488       5.288151  17.69021       8.339453  16.57744       6.838945  65.55742 19.68848 65.72241 17.19961 -0.1649933     26.14313 
1 1 1 9   16 17 o 30.64173 10.27477  -3.292351      4.096921  -1.723771      8.684737  -3.741333      4.646411  36.25753 16.80869 25.02593 11.82167 11.23160       20.54955 
1 1 1 9   16 18 o 81.76350 15.33789  25.32647       7.224665  0.000000       0.000000  25.32647       7.224665  ?        ?        81.76350 15.33789 ?              ?        
1 1 1 9   17 0  o 99.70068 9.728582  31.39915       5.317157  33.53637       9.771578  30.50014       6.337560  100.6798 16.22841 98.72158 10.73405 1.958206       19.45716 
1 1 1 9   17 1  o 41.08180 10.19686  4.921758       3.099293  3.846460       4.131432  6.305752       4.687088  37.58795 13.89052 44.57565 14.93176 -6.987694      20.39373 
1 1 1 9   17 2  o 123.2517 7.043293  47.55756       5.059465  48.62622       6.518856  45.93862       8.023567  125.5859 8.679289 120.9174 11.09513 4.668495       14.08659 
1 1 1 9   17 3  o 92.07745 7.300284  26.64206       3.934259  27.31698       5.113247  25.66272       6.159432  93.95599 9.099676 90.19892 11.41808 3.757072       14.60057 
1 1 1 9   17 4  o 126.7136 7.635645  50.47362       5.781650  52.19738       8.124138  48.70472       8.229861  129.0593 10.52548 124.3679 11.06466 4.691391       15.27129 
1 1 1 9   17 5  o 64.07603 12.93176  13.58250       4.784798  0.000000       0.000000  13.58250       4.784798  ?        ?        64.07603 12.93176 ?              ?        
1 1 1 9   17 6  f 66.73299 19.11220  16.14518       8.017595  16.14518       8.017595  0.000000       0.000000  66.73299 19.11220 ?        ?        ?              ?        
1 1 1 9   17 7  o 33.92133 9.830670  1.507521       3.171011  3.729112       4.987337  0.000000       4.108359  38.61079 15.02399 29.23187 12.68259 9.378916       19.66134 
1 1 1 9   17 8  o 86.65779 10.96311  25.53283       5.341000  25.77913       8.777311  25.38800       6.730486  84.88989 17.85457 88.42569 12.72687 -3.535797      21.92622 
1 1 1 9   17 9  o 45.90855 11.45597  5.933309       4.681972  -3.085387      7.458944  11.79710       6.014432  34.38254 15.80933 57.43456 16.58377 -23.05202      22.91193 
1 1 1 9   17 10 o 67.70467 16.58287  16.57261       6.661394  0.000000       0.000000  16.57261       6.661394  ?        ?        67.70467 16.58287 ?              ?        
1 1 1 9   17 11 o 42.75574 12.33228  4.703320       4.911726  5.616785       7.662885  4.066304       6.399135  44.81557 18.22751 40.69592 16.61620 4.119656       24.66455 
1 1 1 9   17 12 o 57.68498 16.00866  12.34807       5.717713  12.34807       5.717713  0.000000       0.000000  57.68498 16.00866 ?        ?        ?              ?        
1 1 1 9   17 13 o 35.17953 10.12486  2.015579       3.271120  -0.6493232E-01 4.036566  5.995440       5.582915  28.04954 12.36041 42.30954 16.03967 -14.26000      20.24971 
1 1 1 9   17 14 f 33.08399 9.776760  2.006737       3.296920  0.2590246      4.733500  3.653452       4.594695  30.23346 13.35066 35.93451 14.28636 -5.701050      19.55352 
1 1 1 9   17 15 o 39.22832 10.49415  4.530234       3.580791  1.089134       4.849798  8.654370       5.309353  31.44641 13.71036 47.01023 15.89135 -15.56382      20.98830 
1 1 1 9   18 0  o 78.55550 7.678722  19.68707       3.578717  18.78098       4.730221  20.89993       5.472723  76.72484 10.30859 80.38615 11.38350 -3.661308      15.35744 
1 1 1 9   18 1  o 60.93844 12.20481  12.48043       4.292957  12.48043       4.292957  0.000000       0.000000  60.93844 12.20481 ?        ?        ?              ?        
1 1 1 9   18 2  o 32.09839 8.876781  1.189095       2.885055  -3.954948      4.375526  5.145655       3.837398  24.42760 11.51847 39.76917 13.50977 -15.34157      17.75356 
1 1 1 9   18 3  o 119.0589 14.27724  48.10763       10.16605  48.10763       10.16605  0.000000       0.000000  119.0589 14.27724 ?        ?        ?              ?        
1 1 1 9   18 4  f 103.3400 16.77222  38.09690       10.36586  38.09690       10.36586  0.000000       0.000000  103.3400 16.77222 ?        ?        ?              ?        
1 1 1 9   18 5  f 56.14022 11.48335  9.407146       3.865185  18.54237       7.403341  5.984077       4.531856  70.05622 17.67168 42.22423 14.66903 27.83199       22.96669 
1 1 1 9   18 6  o 67.98185 8.542136  14.77114       3.300602  9.656729       4.239107  22.64505       5.259831  52.38163 13.45930 83.58208 10.52234 -31.20045      17.08427 
1 1 1 9   18 7  o 38.54103 9.260657  4.712554       2.821820  7.508710       3.763377  1.121641       4.264808  46.21925 13.04508 30.86281 13.14781 15.35644       18.52131 
1 1 1 9   18 8  f 45.29314 11.02706  7.294712       3.532125  8.078094       5.802245  6.833488       4.452103  46.81733 16.57322 43.76896 14.55034 3.048367       22.05412 
1 1 1 9   18 9  o 67.54712 11.67351  17.67045       4.698961  15.58828       6.723633  19.65837       6.569709  62.63865 17.35146 72.45559 15.62084 -9.816944      23.34703 
1 1 1 9   18 10 o 47.39863 11.95050  8.921422       4.500745  5.020535       7.461608  11.15241       5.642860  41.56440 17.53399 53.23286 16.24246 -11.66846      23.90101 
1 1 1 9   18 11 o 40.55389 11.28537  5.570920       4.211513  1.702204       7.020879  7.745435       5.263678  36.25985 16.12312 44.84794 15.79505 -8.588089      22.57075 
1 1 1 9   18 12 o 56.67525 10.16424  13.37118       4.746697  -0.8662000     7.626919  22.37218       6.064282  34.11960 15.79432 79.23089 12.79790 -45.11129      20.32847 
1 1 1 9   19 0  o 37.32115 13.17847  4.768703       3.666486  4.768703       3.666486  0.000000       0.000000  37.32115 13.17847 ?        ?        ?              ?        
1 1 1 9   19 1  o 33.96847 13.37959  3.287657       3.995289  3.287657       3.995289  0.000000       0.000000  33.96847 13.37959 ?        ?        ?              ?        
1 1 1 9   19 2  o 27.65632 8.262527  0.2100091      2.527698  3.162854       3.590157  -2.692541      3.559451  32.97469 12.77026 22.33794 10.48799 10.63675       16.52505 
1 1 1 9   19 3  o 56.89215 9.290908  11.70373       3.092440  10.51348       4.181315  13.14088       4.594580  53.62701 13.14014 60.15728 13.13852 -6.530270      18.58182 
1 1 1 9   19 4  o 46.02152 8.688937  7.308848       2.779784  2.488134       3.811721  12.78526       4.062687  31.69316 12.86882 60.34989 11.67835 -28.65673      17.37787 
1 1 1 9   19 5  o 74.60960 11.05195  20.37724       4.498087  25.62985       8.105304  18.03963       5.407136  78.95150 17.61335 70.26772 13.35484 8.683784       22.10389 
1 1 1 9   19 6  o 26.38770 7.749538  -0.2336316     2.299643  3.598446       3.266551  -3.999034      3.238009  33.32005 12.34376 19.45536 9.372995 13.86469       15.49908 
1 1 1 10  0  0  o 285.4767 26.20168  262.3486       42.44530  242.0389       59.76071  283.0239       60.29631  272.8224 38.91862 298.1310 35.09207 -0.000000      0.000000 
1 1 1 10  0  1  o 134.8960 15.50431  59.97328       10.69551  41.18604       14.77729  80.64328       15.50006  108.4747 26.28020 161.3173 16.45859 -0.000000      0.000000 
1 1 1 10  0  2  o 409.9622 36.13920  551.0404       84.84637  562.7553       119.7886  539.2460       120.1942  415.1060 50.20210 404.8183 51.99919 -0.000000      0.000000 
1 1 1 10  0  3  o 76.44633 12.20048  19.79473       4.824699  25.15823       7.272304  15.57806       6.448114  87.87595 15.20167 65.01672 19.08707 -0.000000      0.000000 
1 1 1 10  0  4  o 293.6450 25.57512  276.7989       42.60471  243.5378       60.19186  310.1936       60.31264  273.6293 39.09277 313.6608 32.98639 -0.000000      0.000000 
1 1 1 10  0  5  o 45.32671 22.53157  9.126011       7.394795  0.000000       0.000000  9.126011       7.394795  45.32671 22.53157 45.32671 22.53157 -0.000000      0.000000 
1 1 1 10  0  6  o 286.7048 18.41781  237.7625       28.45735  214.4065       33.45148  298.9375       54.13817  264.0300 21.51296 309.3797 29.90076 -0.000000      0.000000 
1 1 1 10  0  7  o 448.2916 29.23731  604.9919       65.27800  579.5475       74.37804  690.3062       136.1946  434.1757 28.93899 462.4075 50.81158 -0.000000      0.000000 
1 1 1 10  0  8  o 639.8370 57.93681  1527.895       148.4991  1627.552       167.4109  1160.052       321.6325  725.8301 38.81947 553.8439 109.1776 -0.000000      0.000000 
1 1 1 10  0  9  o 43.81664 14.92234  6.022454       4.683698  2.175642       5.634016  14.62894       8.427149  28.68095 17.47008 58.95232 24.19713 -0.000000      0.000000 
1 1 1 10  0  10 o 399.7553 29.44177  528.1303       54.76336  549.8217       62.68462  458.2062       112.5463  424.9519 24.85936 374.5587 53.37868 -0.000000      0.000000 
1 1 1 10  0  11 o 466.8489 30.59968  660.9753       69.99147  642.9241       79.47989  723.3265       147.7156  458.5355 29.25571 475.1624 53.75373 -0.000000      0.000000 
1 1 1 10  0  12 o 42.23417 21.87637  7.823513       7.133644  7.823513       7.133644  0.000000       0.000000  42.23417 21.87637 42.23417 21.87637 -0.000000      0.000000 
1 1 1 10  0  13 o 612.8723 36.66104  1156.045       133.2748  1156.045       133.2748  0.000000       0.000000  612.8723 36.66104 612.8723 36.66104 -0.000000      0.000000 
1 1 1 10  0  14 o 441.0517 27.25544  595.5005       71.26431  595.5005       71.26431  0.000000       0.000000  441.0517 27.25544 441.0517 27.25544 -0.000000      0.000000 
1 1 1 10  0  15 o 261.8943 20.19743  210.4223       31.20235  0.000000       0.000000  210.4223       31.20235  261.8943 20.19743 261.8943 20.19743 -0.000000      0.000000 
1 1 1 10  0  16 f 39.38590 23.59371  4.910264       9.929467  0.000000       0.000000  4.910264       9.929467  39.38590 23.59371 39.38590 23.59371 -0.000000      0.000000 
1 1 1 10  0  17 o 335.3303 23.32487  346.5183       46.25787  0.000000       0.000000  346.5183       46.25787  335.3303 23.32487 335.3303 23.32487 -0.000000      0.000000 
1 1 1 10  0  18 o 275.3848 12.91761  233.7965       19.89247  236.7613       24.56203  228.1448       33.91230  279.1211 14.80903 271.6485 21.16959 -0.000000      0.000000 
1 1 1 10  0  19 o 148.1745 19.67757  70.05984       16.57870  0.000000       0.000000  70.05984       16.57870  148.1745 19.67757 148.1745 19.67757 -0.000000      0.000000 
1 1 1 10  0  20 o 129.4348 14.14662  58.28447       8.599134  64.23210       10.41445  45.54250       15.24344  144.4621 12.25714 114.4074 25.50039 -0.000000      0.000000 
1 1 1 10  0  21 o 238.8521 12.70077  182.4022       16.52501  193.0862       20.30880  161.4687       28.42757  251.5279 13.59123 226.1763 21.45966 -0.000000      0.000000 
1 1 1 10  0  22 o 211.5782 12.36217  143.9956       14.09893  152.0778       17.22980  127.6163       24.52801  222.9647 13.02273 200.1918 21.01669 -0.000000      0.000000 
1 1 1 10  0  23 o 54.63572 17.10251  10.35981       5.323284  7.184728       6.077035  20.83035       11.03567  39.74072 20.28264 69.53073 27.54265 -0.000000      0.000000 
1 1 1 10  0  24 f 53.65831 16.55048  13.17786       5.582840  14.28220       6.509137  10.10483       10.85813  60.07462 20.26170 47.24200 26.17512 -0.000000      0.000000 
1 1 1 10  0  25 o 40.51717 15.74419  7.305814       5.275768  8.189343       6.032157  4.430641       10.88164  42.23079 20.45844 38.80355 23.93680 -0.000000      0.000000 
1 1 1 10  0  26 o 128.4566 14.57540  57.61038       8.689899  60.94506       10.32692  49.52144       16.08385  139.7359 12.59225 117.1773 26.29076 -0.000000      0.000000 
1 1 1 10  0  27 o 153.0928 12.96617  73.20435       11.67578  73.20435       11.67578  0.000000       0.000000  153.0928 12.96617 153.0928 12.96617 -0.000000      0.000000 
1 1 1 10  0  28 o 25.78672 16.54449  0.5913540      5.791182  0.5913540      5.791182  0.000000       0.000000  25.78672 16.54449 25.78672 16.54449 -0.000000      0.000000 
1 1 1 10  0  29 o 106.8096 29.75922  45.50047       16.44590  0.000000       0.000000  45.50047       16.44590  106.8096 29.75922 106.8096 29.75922 -0.000000      0.000000 
1 1 1 10  0  30 o 210.4742 23.19230  153.3840       28.28931  0.000000       0.000000  153.3840       28.28931  210.4742 23.19230 210.4742 23.19230 -0.000000      0.000000 
1 1 1 10  0  31 o 101.1759 18.77313  46.36900       8.830347  50.86086       10.30431  33.95037       17.13338  124.3630 14.35114 77.98875 34.69534 -0.000000      0.000000 
1 1 1 10  0  32 f 103.0393 14.35844  36.00751       8.356762  36.00751       8.356762  0.000000       0.000000  103.0393 14.35844 103.0393 14.35844 -0.000000      0.000000 
1 1 1 10  0  33 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 10  1  0  f 347.3332 22.37631  378.5319       45.89233  311.6406       64.83140  445.7137       64.97195  315.0771 34.40505 379.5893 28.61974 -64.51212      44.75262 
1 1 1 10  1  1  o 206.6274 10.68708  128.9855       13.19534  134.6942       18.62265  123.2295       18.69963  211.2702 14.73862 201.9845 15.47992 9.285690       21.37416 
1 1 1 10  1  2  o 128.5044 6.899557  49.52239       5.298630  52.24804       7.627094  46.97983       7.366490  131.9229 9.667024 125.0860 9.847041 6.836891       13.79911 
1 1 1 10  1  3  o 284.2336 14.18367  240.0657       23.26432  266.7897       39.16149  225.4911       28.92061  295.6599 22.14728 272.8072 17.72578 22.85269       28.36733 
1 1 1 10  1  4  o 259.8900 13.31792  208.2298       19.69072  193.7783       32.78334  216.3856       24.62800  252.0932 21.74432 267.6867 15.38353 -15.59355      26.63585 
1 1 1 10  1  5  o 76.43109 7.915986  18.71708       3.305119  14.70300       5.322158  21.23691       4.216778  68.70794 13.43334 84.15424 8.378348 -15.44630      15.83197 
1 1 1 10  1  6  o 227.0578 11.23345  156.5672       14.61908  152.4240       24.26795  158.9272       18.31524  224.3629 18.08572 229.7527 13.32924 -5.389862      22.46691 
1 1 1 10  1  7  o 230.8668 10.06181  160.8580       13.85475  155.2037       20.13205  165.9455       19.09613  226.9331 14.83351 234.8005 13.59878 -7.867462      20.12361 
1 1 1 10  1  8  o 543.3197 18.42131  907.4590       58.41325  927.8899       75.37259  876.7344       92.43049  552.3888 22.81509 534.2506 28.92837 18.13818       36.84262 
1 1 1 10  1  9  o 575.6779 11.22310  824.4063       4.019999  1191.146       83.97507  823.5640       4.024613  626.5722 22.40954 524.7834 1.282324 101.7888       22.44620 
1 1 1 10  1  10 o 154.7329 7.727943  71.83759       7.147916  72.59973       9.985293  71.03657       10.23676  155.5834 10.73127 153.8823 11.12314 1.701050       15.45589 
1 1 1 10  1  11 o 456.3129 15.45772  621.8846       41.52495  586.6702       53.54723  675.0093       65.76970  440.6823 20.31726 471.9436 23.30180 -31.26132      30.91545 
1 1 1 10  1  12 f 229.9231 10.64236  157.7616       14.21750  164.1526       23.22499  153.9312       17.98019  233.4717 16.63317 226.3745 13.28069 7.097229       21.28471 
1 1 1 10  1  13 o 504.7206 18.48471  768.7022       52.14994  799.1835       92.54734  754.5205       63.12638  510.3055 30.32407 499.1359 21.14686 11.16959       36.96943 
1 1 1 10  1  14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 10  1  15 o 254.5340 12.94175  195.1097       19.70086  195.1097       19.70086  0.000000       0.000000  254.5340 12.94175 ?        ?        ?              ?        
1 1 1 10  1  16 o 166.9468 11.70609  73.33937       9.618953  66.02010       10.65979  105.4241       22.31843  148.0383 12.04005 185.8553 20.07902 -37.81697      23.41217 
1 1 1 10  1  17 o 332.2899 13.74609  341.8728       25.10233  327.1753       44.94799  348.5346       30.26123  325.4892 23.09019 339.0906 14.92191 -13.60144      27.49218 
1 1 1 10  1  18 f 196.6716 10.99343  121.6188       11.45574  109.0234       21.41345  126.6690       13.55924  188.4509 18.99950 204.8923 11.06531 -16.44139      21.98686 
1 1 1 10  1  19 o 95.40950 8.636325  27.76241       4.893999  30.60755       6.804152  24.71279       7.044420  100.5967 11.30952 90.22235 13.05524 10.37431       17.27265 
1 1 1 10  1  20 o 266.1327 8.808615  214.5274       13.96729  206.0395       18.81137  224.9560       20.85123  260.4227 12.07801 271.8427 12.82530 -11.41998      17.61723 
1 1 1 10  1  21 o 133.2698 7.893345  53.58024       6.215751  51.49733       8.116145  56.53493       9.666512  130.3005 10.41495 136.2391 11.86374 -5.938583      15.78669 
1 1 1 10  1  22 f 232.6612 11.98217  175.9557       14.83848  152.5395       27.11583  185.9653       17.72849  218.6901 20.73230 246.6322 12.01921 -27.94208      23.96434 
1 1 1 10  1  23 o 103.4855 8.819270  33.56886       5.298992  36.32032       6.910904  29.64334       8.254704  109.1248 10.58925 97.84621 14.10624 11.27858       17.63854 
1 1 1 10  1  24 o 57.89552 10.67047  11.23923       4.102538  16.57553       5.450996  4.267461       6.230567  72.18979 13.10846 43.60124 16.84055 28.58855       21.34094 
1 1 1 10  1  25 o 94.68959 9.206189  27.91593       5.142383  28.22772       6.768664  27.49028       7.908507  95.62556 11.83539 93.75362 14.10458 1.871948       18.41238 
1 1 1 10  1  26 o 55.94550 10.98449  10.03769       4.545603  17.30226       6.042242  0.5650959      6.899656  73.04366 14.34339 38.84734 16.64041 34.19633       21.96898 
1 1 1 10  1  27 o 66.06026 14.27754  15.33009       6.154820  10.97131       10.97513  17.32979       7.433777  60.38368 22.57514 71.73685 17.48587 -11.35316      28.55508 
1 1 1 10  1  28 o 179.3795 10.84174  99.89981       11.63103  99.89981       11.63103  0.000000       0.000000  179.3795 10.84174 ?        ?        ?              ?        
1 1 1 10  1  29 o 184.7553 12.23926  112.8666       12.32601  116.4501       22.54668  111.3391       14.72051  182.7687 20.62692 186.7420 13.18058 -3.973343      24.47852 
1 1 1 10  1  30 o 172.8640 8.760365  96.37511       8.940622  98.35659       11.84251  93.74889       13.63376  175.9948 11.25117 169.7331 13.43083 6.261703       17.52073 
1 1 1 10  1  31 o 180.2734 12.94333  114.6331       12.58610  125.3848       23.50349  110.3104       14.90298  179.0908 21.94385 181.4561 13.73268 -2.365311      25.88666 
1 1 1 10  1  32 o 144.1922 13.01640  74.57519       9.429101  90.65073       19.78142  69.84880       10.72604  144.8173 22.83971 143.5671 12.49218 1.250275       26.03280 
1 1 1 10  1  33 o 60.74654 11.38945  14.46036       4.240589  11.49692       5.692890  18.15432       6.355944  53.36588 16.32035 68.12719 15.89103 -14.76131      22.77890 
1 1 1 10  2  0  o 198.1120 9.986577  116.7158       11.64630  127.3453       18.46827  109.6979       15.00620  205.3866 15.03515 190.8373 13.14805 14.54938       19.97315 
1 1 1 10  2  1  o 268.9465 14.71810  223.0747       22.15127  211.8718       38.32396  228.6951       27.14495  262.9166 24.37284 274.9763 16.50621 -12.05972      29.43621 
1 1 1 10  2  2  o 385.3573 17.82162  461.3537       38.06428  440.4760       67.05885  471.2780       46.23451  376.8849 29.75097 393.8297 19.62960 -16.94485      35.64325 
1 1 1 10  2  3  o 85.15807 5.729837  21.32358       2.889808  25.36285       4.461676  18.40448       3.792902  91.97061 8.111527 78.34553 8.094892 13.62508       11.45967 
1 1 1 10  2  4  o 36.57649 7.443319  3.836420       1.469908  4.375487       3.288138  3.701789       1.643242  38.70251 12.48354 34.45047 8.110064 4.252037       14.88664 
1 1 1 10  2  5  o 299.3651 11.35155  270.4352       20.29310  291.7101       29.14384  250.4120       28.27351  310.8530 15.67636 287.8771 16.42201 22.97595       22.70310 
1 1 1 10  2  6  o 344.8282 9.410061  279.8071       2.350726  446.7215       43.12505  279.3097       2.354226  384.0434 18.77599 305.6129 1.288042 78.43054       18.82012 
1 1 1 10  2  7  o 296.9443 11.57297  265.9677       20.54885  270.6889       29.40389  261.4609       28.72880  299.5113 16.41516 294.3774 16.31799 5.133942       23.14594 
1 1 1 10  2  8  o 300.6436 11.63377  272.3625       20.89875  288.9871       29.91139  256.5066       29.21163  309.6465 16.15192 291.6405 16.74795 18.00601       23.26753 
1 1 1 10  2  9  o 372.1441 7.470367  355.3951       3.078123  354.4441       3.089718  481.3925       35.56261  344.2725 1.500618 400.0157 14.86518 -55.74326      14.94073 
1 1 1 10  2  10 o 728.0205 23.48961  1626.531       98.60605  1637.975       162.6188  1619.877       124.0034  727.4233 37.37983 728.6177 28.45691 -1.194458      46.97923 
1 1 1 10  2  11 o 336.5896 14.30417  351.4857       26.93920  314.6164       45.87762  370.8882       33.28112  322.0970 23.81595 351.0823 15.85049 -28.98529      28.60835 
1 1 1 10  2  12 o 263.7739 11.14356  208.8911       16.27803  210.8231       29.22182  208.0219       19.60079  264.3333 18.48456 263.2145 12.45138 1.118835       22.28712 
1 1 1 10  2  13 o 287.2107 19.70919  249.5737       33.85445  249.5737       33.85445  0.000000       0.000000  287.2107 19.70919 ?        ?        ?              ?        
1 1 1 10  2  14 o 228.6203 13.49953  143.5193       14.53877  135.1632       15.98099  183.6475       35.02074  211.9842 12.60533 245.2565 23.87583 -33.27234      26.99906 
1 1 1 10  2  15 o 321.2734 13.16826  310.0439       24.31479  325.7720       40.85569  301.4179       30.25645  326.8746 20.89898 315.6722 16.02638 11.20245       26.33652 
1 1 1 10  2  16 o 573.2396 17.15924  1014.751       58.42149  868.1469       81.39561  1170.523       83.90233  529.4138 25.70748 617.0654 22.73508 -87.65155      34.31849 
1 1 1 10  2  17 f 363.9126 23.93896  410.6786       52.10130  410.6786       52.10130  0.000000       0.000000  363.9126 23.93896 ?        ?        ?              ?        
1 1 1 10  2  18 o 309.9106 12.98043  298.1709       22.13224  285.3357       39.53538  304.0291       26.70969  303.3874 21.78924 316.4339 14.11365 -13.04654      25.96086 
1 1 1 10  2  19 o 52.61791 12.72022  8.088696       5.001382  1.226984       9.201536  10.96590       5.958391  46.31221 19.50054 58.92361 16.33846 -12.61140      25.44044 
1 1 1 10  2  20 o 64.36357 13.74473  12.69092       5.456382  14.12417       9.687369  12.02495       6.603483  67.24748 21.39965 61.47966 17.25473 5.767818       27.48947 
1 1 1 10  2  21 o 146.3002 7.606946  65.30479       6.606833  67.77765       8.928024  62.31137       9.822897  149.5338 9.983198 143.0667 11.48034 6.467133       15.21389 
1 1 1 10  2  22 o 221.1429 8.243309  149.2599       10.88538  146.8125       14.93257  152.0352       15.90159  219.3192 11.38444 222.9666 11.92489 -3.647400      16.48662 
1 1 1 10  2  23 o 145.4446 8.309834  66.05983       7.068915  72.81361       9.409288  57.30884       10.71056  154.5871 10.17741 136.3022 13.13902 18.28487       16.61967 
1 1 1 10  2  24 f 108.0168 9.169668  36.83144       5.794172  30.68120       8.606324  41.93014       7.836119  99.13957 14.51525 116.8941 11.20888 -17.75455      18.33934 
1 1 1 10  2  25 o 75.32010 10.81173  18.20383       4.678689  20.96095       7.114422  16.10274       6.210618  80.36581 15.36203 70.27439 15.21783 10.09142       21.62347 
1 1 1 10  2  26 o 115.8683 18.38078  52.34814       8.039140  53.53878       8.450487  41.00383       26.08443  131.8265 10.71847 99.91000 35.16428 31.91652       36.76156 
1 1 1 10  2  27 o 177.7395 17.32624  113.8555       11.35646  115.2401       12.20858  104.9627       30.94027  193.1923 10.56645 162.2868 33.00219 30.90552       34.65248 
1 1 1 10  2  28 o 144.9639 7.888144  65.50185       6.810819  66.05908       9.253782  64.84321       10.06063  145.9160 10.60401 144.0117 11.68103 1.904297       15.77629 
1 1 1 10  2  29 o 193.6047 11.67968  121.7646       12.06473  130.2555       23.06388  118.5660       14.15598  193.8333 19.89562 193.3762 12.24026 0.4571381      23.35936 
1 1 1 10  2  30 o 105.8626 9.196514  36.42478       5.807551  36.97258       7.981917  35.80856       8.465649  107.0486 12.46751 104.6765 13.52274 2.372162       18.39303 
1 1 1 10  2  31 o 55.71830 22.39465  11.38324       11.41690  11.38324       11.41690  0.000000       0.000000  55.71830 22.39465 ?        ?        ?              ?        
1 1 1 10  2  32 o 126.5441 13.16273  59.61874       8.280803  67.47607       16.54745  56.99364       9.564576  123.5252 23.25227 129.5630 12.34350 -6.037895      26.32546 
1 1 1 10  2  33 o 45.09273 11.97745  8.057014       5.319685  -7.657460      11.33574  12.49518       6.024236  35.19093 17.09304 54.99453 16.78289 -19.80360      23.95490 
1 1 1 10  3  0  o 122.0312 7.177394  44.71049       5.218131  50.10128       7.494961  39.63940       7.269313  129.1908 9.700438 114.8716 10.58118 14.31921       14.35479 
1 1 1 10  3  1  o 252.1278 10.11365  191.9660       15.22443  184.7072       21.89736  198.7581       21.18167  247.4339 14.79743 256.8217 13.79057 -9.387802      20.22730 
1 1 1 10  3  2  o 100.7032 6.162126  30.34610       3.706856  32.04820       5.399901  28.82917       5.097713  103.3668 8.734912 98.03956 8.694163 5.327225       12.32425 
1 1 1 10  3  3  o 517.9640 14.65528  815.5294       45.38789  825.9517       65.03131  805.6306       63.37699  521.1317 20.86550 514.7963 20.58495 6.335449       29.31057 
1 1 1 10  3  4  o 216.5027 8.882077  141.7841       11.43076  126.0603       16.36151  156.7764       15.97643  204.6263 13.36951 228.3792 11.69706 -23.75285      17.76415 
1 1 1 10  3  5  o 174.1057 7.722347  90.65224       7.917357  93.16223       12.40194  88.92562       10.28619  176.0712 11.77755 172.1402 9.991393 3.931046       15.44469 
1 1 1 10  3  6  o 617.6586 20.17927  1134.062       72.92652  1357.341       119.1670  1000.376       92.20916  663.8234 30.01629 571.4938 26.97840 92.32959       40.35854 
1 1 1 10  3  7  o 227.9120 8.919444  154.9632       11.91897  161.6368       18.99168  150.6267       15.30929  231.8328 13.69753 223.9912 11.42820 7.841599       17.83889 
1 1 1 10  3  8  o 356.5349 7.671228  348.5644       2.915514  348.0618       2.926308  416.3159       33.97609  341.1595 1.434222 371.9102 15.27527 -30.75070      15.34246 
1 1 1 10  3  9  o 173.7674 15.91543  111.8989       11.05931  67.00926       25.38050  122.4196       12.28713  145.4669 30.16338 202.0680 10.16732 -56.60109      31.83086 
1 1 1 10  3  10 o 465.9451 34.68631  778.1365       60.05064  568.1176       163.8248  810.7351       64.54305  413.9785 66.16914 517.9116 20.83759 -103.9331      69.37262 
1 1 1 10  3  11 o 386.7216 13.32338  445.9122       30.06913  475.3885       48.77946  427.8472       38.18740  396.5721 20.56688 376.8710 16.94264 19.70111       26.64676 
1 1 1 10  3  12 o 386.7643 25.50836  447.2390       50.75102  431.7396       58.04993  497.5093       104.5445  376.4318 25.78512 397.0969 44.02083 -20.66513      51.01672 
1 1 1 10  3  13 o 318.8664 11.16049  305.9745       21.25381  318.2067       31.07010  295.2164       29.13774  324.8080 15.99446 312.9248 15.56932 11.88318       22.32099 
1 1 1 10  3  14 o 144.9091 7.699731  62.75468       6.612028  65.55061       10.14708  60.69145       8.716709  147.6593 11.49037 142.1589 10.25256 5.500397       15.39946 
1 1 1 10  3  15 o 182.1164 8.435790  99.70837       9.179498  94.23286       12.71144  105.6758       13.27012  176.8907 12.01554 187.3420 11.84386 -10.45125      16.87158 
1 1 1 10  3  16 o 254.9640 12.05794  201.7454       17.32570  184.9561       29.27208  210.7989       21.49530  245.8542 19.90809 264.0739 13.61043 -18.21964      24.11589 
1 1 1 10  3  17 o 233.2748 9.349430  165.6931       12.96209  178.3590       17.85525  151.5807       18.84729  242.9480 12.28871 223.6016 14.09379 19.34641       18.69886 
1 1 1 10  3  18 o 281.5117 20.44227  256.0117       29.77000  258.9607       34.61531  247.6339       58.34355  289.4672 19.99506 273.5563 35.66152 15.91089       40.88455 
1 1 1 10  3  19 o 224.0245 10.66727  150.6918       13.41923  161.9190       23.77980  145.4460       16.25468  229.2161 17.34669 218.8329 12.41994 10.38324       21.33454 
1 1 1 10  3  20 o 103.5144 9.767255  33.44720       5.906895  28.74588       8.948459  37.07764       7.863529  96.63403 15.48360 110.3948 11.91030 -13.76073      19.53451 
1 1 1 10  3  21 o 199.3251 8.382296  121.0287       9.972708  132.0944       14.39800  110.8240       13.82644  208.1644 11.56510 190.4858 12.13672 17.67865       16.76459 
1 1 1 10  3  22 o 125.8589 10.29977  48.25801       7.278470  51.38855       12.85951  46.78242       8.828745  128.1060 16.78451 123.6119 11.94242 4.494102       20.59954 
1 1 1 10  3  23 f 80.82764 11.11869  19.24331       5.161715  30.18628       8.568972  13.01132       6.466572  98.50123 14.54591 63.15405 16.82015 35.34718       22.23737 
1 1 1 10  3  24 o 107.4253 17.98943  37.82333       8.514282  37.02928       9.146481  42.97894       23.30615  108.9763 14.03381 105.8743 33.12901 3.101974       35.97887 
1 1 1 10  3  25 o 40.43622 14.90808  -4.873685      4.082268  -4.351808      4.123884  -30.34079      28.80792  23.71685 11.18303 57.15558 27.63952 -33.43873      29.81616 
1 1 1 10  3  26 o 167.2887 7.777645  86.16650       7.746912  83.71742       10.41598  89.19838       11.58928  164.8424 10.56538 169.7351 11.41665 -4.892715      15.55529 
1 1 1 10  3  27 o 98.37622 9.475420  31.87557       5.198130  36.81268       6.866963  25.25000       7.954996  109.1479 10.51970 87.60459 15.76294 21.54326       18.95084 
1 1 1 10  3  28 f 130.1192 9.124301  53.42812       7.089707  57.49550       10.31902  49.79152       9.757266  134.8573 12.79433 125.3811 13.01217 9.476250       18.24860 
1 1 1 10  3  29 o 124.4108 8.655412  48.63014       6.397840  43.79008       8.480740  55.02287       9.746581  117.4153 12.07710 131.4063 12.40194 -13.99100      17.31082 
1 1 1 10  3  30 o 55.72390 10.90769  11.18808       4.098871  15.61970       5.434870  5.342578       6.241927  67.87354 13.85758 43.57426 16.84870 24.29928       21.81539 
1 1 1 10  3  31 o 105.2383 9.411215  37.38499       5.790682  28.69682       8.033175  46.78282       8.354813  91.12137 14.74079 119.3551 11.70440 -28.23378      18.82243 
1 1 1 10  3  32 o 32.31574 9.901375  0.3553595      3.653425  3.785851       5.338942  -2.665632      5.010162  37.36494 15.20781 27.26654 12.68351 10.09839       19.80275 
1 1 1 10  4  0  o 585.7568 16.72074  1040.622       57.81324  1088.965       90.09801  1006.786       75.37775  596.4013 25.25982 575.1123 21.91514 21.28900       33.44147 
1 1 1 10  4  1  f 472.9399 16.35156  688.2636       45.20030  650.4282       70.77293  714.3280       58.74107  460.7917 25.68125 485.0881 20.24767 -24.29636      32.70313 
1 1 1 10  4  2  o 292.2163 10.22567  256.8194       17.43121  259.3002       27.97243  255.2445       22.28780  293.1305 15.95596 291.3021 12.79314 1.828369       20.45133 
1 1 1 10  4  3  o 141.2194 6.478131  59.47752       5.413641  62.02357       8.354995  57.63502       7.107496  143.7844 9.716013 138.6544 8.571104 5.130051       12.95626 
1 1 1 10  4  4  o 437.8748 14.74952  573.2952       37.58323  617.3538       61.55803  547.1127       47.45415  450.4683 22.84937 425.2813 18.65742 25.18695       29.49903 
1 1 1 10  4  5  o 171.9305 7.421263  88.46308       7.513550  90.01581       11.74378  87.38705       9.776269  173.1553 11.34033 170.7057 9.575882 2.449646       14.84253 
1 1 1 10  4  6  o 184.8626 7.509573  102.2606       8.180352  104.0767       12.75741  100.9924       10.66047  186.2032 11.45589 183.5220 9.712740 2.681213       15.01915 
1 1 1 10  4  7  o 560.8693 15.89355  962.2330       51.28530  919.0738       83.92904  987.9510       64.78789  549.6616 25.53116 572.0768 18.93621 -22.41522      31.78711 
1 1 1 10  4  8  o 547.9296 35.68494  871.1458       76.69653  1075.361       226.2875  844.6416       81.52179  568.8123 66.51894 527.0469 25.86296 41.76544       71.36989 
1 1 1 10  4  9  o 626.8148 52.49269  1537.051       108.7828  1057.753       308.5926  1605.063       116.2449  527.4225 101.5163 726.2072 26.76499 -198.7846      104.9854 
1 1 1 10  4  10 o 334.3881 21.19385  340.8971       33.66542  340.1535       37.58132  343.9177       75.74567  335.7662 18.71495 333.0100 38.03244 2.756165       42.38769 
1 1 1 10  4  11 o 168.5906 11.74701  86.83465       11.50867  91.22377       14.85437  80.24372       18.20282  174.1644 14.26095 163.0168 18.67067 11.14761       23.49401 
1 1 1 10  4  12 o 442.3989 14.78858  593.7565       37.88880  593.1890       61.77427  594.0988       47.97163  441.4420 23.39848 443.3558 18.09197 -1.913757      29.57715 
1 1 1 10  4  13 o 455.6710 15.76082  640.6277       41.29222  603.6543       67.36510  662.8802       52.26119  443.7153 25.38542 467.6267 18.68675 -23.91141      31.52164 
1 1 1 10  4  14 o 145.8924 7.828294  64.27122       6.802453  59.18727       9.784884  69.02661       9.463409  140.2401 11.66641 151.5448 10.44144 -11.30469      15.65659 
1 1 1 10  4  15 o 210.7977 10.91751  138.9096       13.01360  120.2713       21.46087  149.7485       16.36582  198.7503 18.05482 222.8452 12.27971 -24.09494      21.83502 
1 1 1 10  4  16 o 473.9623 17.73717  674.9762       48.45415  792.2188       82.47527  613.1801       59.87724  502.4260 27.44766 445.4985 22.47342 56.92752       35.47434 
1 1 1 10  4  17 o 116.2907 11.63146  39.40112       7.452231  46.21477       13.93981  36.67455       8.818114  122.6036 19.01110 109.9778 13.40678 12.62585       23.26292 
1 1 1 10  4  18 o 157.9729 9.637496  80.40562       8.218367  64.64286       14.41237  88.00073       10.00428  145.1647 16.60076 170.7811 9.794896 -25.61642      19.27499 
1 1 1 10  4  19 o 251.6755 17.97309  201.5384       24.55642  199.2226       29.18751  207.1491       45.43137  252.8464 19.30163 250.5047 30.32450 2.341690       35.94619 
1 1 1 10  4  20 o 148.2309 9.456941  65.46378       7.598073  71.66801       14.40401  63.07188       8.943571  152.2703 15.81692 144.1915 10.37111 8.078827       18.91388 
1 1 1 10  4  21 o 148.3824 9.621144  67.53777       7.730417  68.22134       14.38612  67.26025       9.166237  148.0185 16.25105 148.7463 10.30383 -0.7278290     19.24229 
1 1 1 10  4  22 f 66.27103 12.00686  15.14384       4.745119  10.36506       8.259581  17.49809       5.797297  58.31047 19.82016 74.23160 13.55802 -15.92113      24.01372 
1 1 1 10  4  23 o 71.75420 13.80470  16.71646       5.435551  16.60812       6.185773  17.08363       11.38714  71.72479 14.90700 71.78359 23.23920 -0.5879974E-01 27.60940 
1 1 1 10  4  24 o 214.9532 12.79677  161.2129       14.18756  118.4205       25.56369  180.2604       17.05527  188.2032 22.71173 241.7033 11.79858 -53.50011      25.59354 
1 1 1 10  4  25 o 152.2830 10.41136  71.26842       9.482116  71.26842       9.482116  0.000000       0.000000  152.2830 10.41136 ?        ?        ?              ?        
1 1 1 10  4  26 o 169.8790 7.606050  89.55519       7.682321  98.54990       10.73852  80.12586       10.99490  179.0109 10.03041 160.7471 11.43673 18.26382       15.21210 
1 1 1 10  4  27 o 261.5776 8.978746  213.5303       13.99556  194.3194       18.89232  236.8963       20.83546  248.6245 12.70560 274.5307 12.69013 -25.90614      17.95749 
1 1 1 10  4  28 o 60.37378 14.21817  11.57011       5.607747  15.74644       10.33298  9.826529       6.676492  66.43494 22.17071 54.31262 17.80690 12.12232       28.43635 
1 1 1 10  4  29 o 147.1354 10.59716  67.28577       8.557685  82.71571       16.16102  61.27338       10.08812  155.8089 17.34325 138.4619 12.18242 17.34692       21.19433 
1 1 1 10  4  30 o 36.26154 10.45805  2.661956       3.580680  3.247781       4.782112  1.914392       5.402068  36.82295 14.59524 35.70013 14.98205 1.122814       20.91609 
1 1 1 10  4  31 o 61.26493 11.22274  14.12812       4.198712  16.24665       5.693866  11.60306       6.216211  67.36745 14.55716 55.16242 17.08475 12.20502       22.44548 
1 1 1 10  4  32 o 44.44952 11.29329  7.454948       3.831285  7.909893       5.193351  6.911676       5.675160  45.55502 15.71013 43.34403 16.22791 2.210995       22.58657 
1 1 1 10  5  0  o 198.9575 9.222217  118.1348       10.92864  133.7331       16.20526  105.1229       14.80090  210.9318 12.84599 186.9832 13.23547 23.94861       18.44443 
1 1 1 10  5  1  o 112.4574 7.261699  38.95677       4.723840  49.19955       6.590363  28.13368       6.774477  128.1229 8.600747 96.79179 11.70283 31.33114       14.52340 
1 1 1 10  5  2  o 325.7089 11.83642  323.6644       22.63743  297.4833       34.67162  343.1181       29.88693  313.7951 18.47488 337.6227 14.80142 -23.82758      23.67284 
1 1 1 10  5  3  o 366.8896 11.41727  414.1292       24.46376  355.1545       37.14588  459.3014       32.50974  342.9765 18.10923 390.8027 13.90944 -47.82620      22.83455 
1 1 1 10  5  4  o 300.9185 11.13154  271.9911       19.84935  277.6494       30.32465  267.7495       26.25546  303.5178 16.70572 298.3191 14.71608 5.198639       22.26307 
1 1 1 10  5  5  o 717.6283 15.14266  1558.147       64.92960  1651.198       92.69098  1468.497       90.98152  738.8326 20.97708 696.4239 21.84405 42.40875       30.28532 
1 1 1 10  5  6  o 485.2526 36.19081  973.5013       56.32775  498.5534       154.3763  1046.443       60.49869  381.1314 70.31721 589.3738 17.16362 -208.2424      72.38163 
1 1 1 10  5  7  o 166.3561 9.657567  76.78553       8.199214  95.60727       17.59337  71.56335       9.267124  178.2062 16.50744 154.5061 10.02890 23.70016       19.31513 
1 1 1 10  5  8  o 301.0520 13.20391  272.2050       23.77335  272.2050       23.77335  0.000000       0.000000  301.0520 13.20391 ?        ?        ?              ?        
1 1 1 10  5  9  f 515.6534 32.30151  866.4590       65.49275  876.9886       70.35448  798.0743       179.2935  538.1701 21.85878 493.1366 60.79262 45.03348       64.60301 
1 1 1 10  5  10 o 327.5775 11.05073  323.0917       21.63606  325.1501       31.19928  321.1847       30.03021  328.5451 15.87827 326.6100 15.37385 1.935150       22.10147 
1 1 1 10  5  11 o 293.0860 10.19442  259.1918       17.71679  217.2913       24.69745  303.6121       25.42924  268.4924 15.38062 317.6796 13.38436 -49.18716      20.38884 
1 1 1 10  5  12 f 425.4380 12.45868  547.9800       31.69432  545.2521       45.17165  550.6254       44.48140  424.3416 17.79935 426.5345 17.43725 -2.192871      24.91735 
1 1 1 10  5  13 o 244.0860 9.331285  175.8566       13.38504  135.6245       17.69097  229.7231       20.47035  211.9985 13.95316 276.1735 12.39358 -64.17502      18.66257 
1 1 1 10  5  14 o 242.1487 9.068577  173.9006       12.99058  142.9534       17.24421  214.5087       19.75324  217.5919 13.25117 266.7056 12.38397 -49.11375      18.13715 
1 1 1 10  5  15 o 419.1858 13.06805  537.6874       32.68493  548.2467       44.99686  525.8928       47.55619  423.8988 17.74899 414.4727 19.18513 9.426056       26.13610 
1 1 1 10  5  16 o 339.2198 11.12460  350.3082       22.54142  346.2236       31.04397  354.8635       32.78391  337.2633 15.39083 341.1763 16.06703 -3.912994      22.24920 
1 1 1 10  5  17 o 55.53688 11.55372  9.602516       4.364383  13.55464       5.851778  4.648448       6.551695  65.37502 15.24686 45.69874 17.36337 19.67628       23.10743 
1 1 1 10  5  18 o 190.7714 11.46303  110.3696       13.07853  0.000000       0.000000  110.3696       13.07853  ?        ?        190.7714 11.46303 ?              ?        
1 1 1 10  5  19 o 142.2458 10.01230  61.28338       8.517644  0.000000       0.000000  61.28338       8.517644  ?        ?        142.2458 10.01230 ?              ?        
1 1 1 10  5  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 10  5  21 o 69.43074 11.91772  17.46380       5.256620  6.068965       9.182297  23.01864       6.411112  52.24730 20.37033 86.61419 12.37651 -34.36689      23.83544 
1 1 1 10  5  22 o 206.5001 13.58003  126.4453       12.99708  120.7350       14.29008  153.7849       31.26816  198.1744 12.05704 214.8257 24.33715 -16.65135      27.16006 
1 1 1 10  5  23 f 51.18215 10.89791  8.429145       3.559836  7.431053       5.913623  8.996369       4.458059  49.57016 16.77123 52.79414 13.92063 -3.223976      21.79583 
1 1 1 10  5  24 f 54.56046 11.74418  9.684145       3.705695  7.601048       8.495784  10.17358       4.118083  52.90135 19.84560 56.21957 12.56405 -3.318218      23.48836 
1 1 1 10  5  25 o 107.1835 9.107154  35.78902       5.827588  34.16450       7.957149  37.66839       8.558585  104.6256 12.71667 109.7414 13.04022 -5.115860      18.21431 
1 1 1 10  5  26 o 230.1123 7.755448  163.5408       10.59714  160.0142       14.10734  168.1078       16.05388  227.7043 10.35923 232.5202 11.54444 -4.815948      15.51090 
1 1 1 10  5  27 o 138.3052 12.58169  60.30644       10.40695  0.000000       0.000000  60.30644       10.40695  ?        ?        138.3052 12.58169 ?              ?        
1 1 1 10  5  28 o 56.32799 12.31205  12.05897       4.866267  0.2369532E-02  11.07389  14.94432       5.417354  45.65255 20.27668 67.00343 13.97148 -21.35088      24.62410 
1 1 1 10  5  29 o 42.63346 12.58196  2.442441       4.287920  7.995067       9.943483  1.174005       4.752515  52.15091 20.92123 33.11601 13.98302 19.03490       25.16392 
1 1 1 10  5  30 o 229.2090 10.80401  181.5981       14.78835  187.4315       21.61534  176.4648       20.27657  232.0529 15.57503 226.3651 14.97748 5.687775       21.60802 
1 1 1 10  5  31 o 37.44913 15.56817  3.333110       5.752843  0.000000       0.000000  3.333110       5.752843  ?        ?        37.44913 15.56817 ?              ?        
1 1 1 10  5  32 o 37.56293 15.20013  4.358780       5.298354  4.358780       5.298354  0.000000       0.000000  37.56293 15.20013 ?        ?        ?              ?        
1 1 1 10  6  0  o 481.6231 14.88355  701.4402       42.86236  721.1201       61.03261  682.2879       60.20884  488.3264 20.89803 474.9197 21.19794 13.40671       29.76711 
1 1 1 10  6  1  o 487.6375 13.22127  718.2664       38.46353  730.6055       52.85162  704.3723       56.08343  492.2643 17.95203 483.0107 19.41474 9.253632       26.44254 
1 1 1 10  6  2  o 228.4068 8.328259  156.3448       11.35278  153.5206       15.50151  159.6120       16.67293  226.2064 11.45837 230.6073 12.08906 -4.400909      16.65652 
1 1 1 10  6  3  o 547.8246 17.37337  933.6461       55.42513  1109.855       75.77922  730.9520       81.27497  605.9237 20.91153 489.7256 27.74966 116.1981       34.74674 
1 1 1 10  6  4  o 304.0747 18.49867  292.1709       24.23148  265.1628       60.06867  297.4201       26.48175  293.5471 34.21558 314.6023 14.07468 -21.05515      36.99733 
1 1 1 10  6  5  o 475.3284 29.65425  713.2009       56.16762  692.6223       154.1505  716.3513       60.31391  463.7999 55.57354 486.8570 20.71428 -23.05710      59.30851 
1 1 1 10  6  6  o 535.0743 23.91890  868.5483       76.54231  868.5483       76.54231  0.000000       0.000000  535.0743 23.91890 ?        ?        ?              ?        
1 1 1 10  6  7  o 46.33139 10.34148  6.691502       2.792916  6.691502       2.792916  0.000000       0.000000  46.33139 10.34148 ?        ?        ?              ?        
1 1 1 10  6  8  o 245.8809 8.867963  182.3764       12.96270  160.0084       18.37419  204.5404       18.29015  230.7369 13.31512 261.0250 11.71626 -30.28813      17.73593 
1 1 1 10  6  9  o 211.1031 7.919491  133.5590       9.935051  113.9545       13.71258  155.2211       14.41423  194.7811 11.77134 227.4250 10.59759 -32.64388      15.83898 
1 1 1 10  6  10 o 177.8307 7.445046  94.57742       7.897996  104.5051       11.54875  85.85470       10.82523  186.5753 10.34986 169.0860 10.70491 17.48926       14.89009 
1 1 1 10  6  11 o 74.65370 7.779153  17.54134       3.216321  14.99287       5.193582  19.12676       4.096368  69.45629 12.98013 79.85112 8.577716 -10.39483      15.55831 
1 1 1 10  6  12 o 357.2583 11.88720  386.5650       25.36625  379.0892       34.87076  394.9669       36.96759  353.6881 16.48522 360.8285 17.13066 -7.140411      23.77439 
1 1 1 10  6  13 o 242.2978 9.210192  176.6007       13.30672  158.5891       18.27052  196.9479       19.41905  229.1335 13.33263 255.4620 12.71029 -26.32854      18.42038 
1 1 1 10  6  14 o 183.8219 8.355784  102.9285       9.098037  91.25159       13.27478  113.2720       12.49383  173.7564 12.77439 193.8873 10.77457 -20.13083      16.71157 
1 1 1 10  6  15 f 125.1507 9.940069  49.80211       7.080923  35.74002       10.64903  60.94720       9.480408  108.2113 16.45474 142.0900 11.15622 -33.87865      19.88014 
1 1 1 10  6  16 o 41.32433 11.33739  0.8512971      4.495970  7.821692       6.621871  -5.110003      6.123821  52.20512 17.74673 30.44354 14.11378 21.76158       22.67477 
1 1 1 10  6  17 o 199.5574 15.48235  134.9399       14.31804  108.6779       31.00318  142.0597       16.14262  182.9487 28.33549 216.1660 12.48649 -33.21735      30.96469 
1 1 1 10  6  18 o 102.3976 13.16827  32.04014       8.064263  0.000000       0.000000  32.04014       8.064263  ?        ?        102.3976 13.16827 ?              ?        
1 1 1 10  6  19 o 77.24307 13.98788  18.87029       6.223952  0.000000       0.000000  18.87029       6.223952  ?        ?        77.24307 13.98788 ?              ?        
1 1 1 10  6  20 o 189.1436 13.23773  113.8909       13.42085  114.8885       15.89196  111.4102       25.06007  192.9900 13.76881 185.2971 22.61348 7.692886       26.47546 
1 1 1 10  6  21 o 178.8124 13.39090  98.25780       13.19473  92.51293       15.67614  112.2190       24.43773  172.1809 15.22326 185.4439 22.03444 -13.26297      26.78179 
1 1 1 10  6  22 o 52.11642 11.06222  9.522240       3.676877  2.153726       8.318187  11.31159       4.099078  44.59798 18.64515 59.63485 11.91006 -15.03687      22.12445 
1 1 1 10  6  23 o 85.99068 12.26350  25.78762       5.998323  17.18773       9.473315  31.54285       7.749734  71.22727 20.88458 100.7541 12.86109 -29.52682      24.52699 
1 1 1 10  6  24 o 193.7983 8.317415  111.2364       9.197580  133.7865       16.09533  100.3021       11.20780  206.9817 13.00235 180.6150 10.37577 26.36671       16.63483 
1 1 1 10  6  25 o 187.9172 8.642912  110.7066       9.604297  114.5921       12.81901  105.7345       14.50104  192.3500 11.14336 183.4844 13.21459 8.865540       17.28582 
1 1 1 10  6  26 o 47.98235 11.67313  6.832856       4.284283  10.10915       5.841017  3.017659       6.303118  55.14260 16.45857 40.82211 16.55789 14.32048       23.34627 
1 1 1 10  6  27 f 97.02449 10.74834  29.47808       5.346163  34.28881       10.61864  27.84459       6.187596  99.69886 18.48952 94.35012 10.96562 5.348740       21.49668 
1 1 1 10  6  28 o 133.3316 8.411038  57.61187       6.519922  61.67068       8.510441  51.84490       10.14441  140.2460 10.14648 126.4173 13.41757 13.82871       16.82208 
1 1 1 10  6  29 o 142.2053 8.694483  62.79965       7.064723  77.17477       12.34014  55.79100       8.616515  152.4695 13.53290 131.9411 10.91956 20.52832       17.38897 
1 1 1 10  6  30 o 59.51617 12.65961  13.61142       4.754856  13.04034       5.951861  14.61888       7.905219  58.93298 16.32538 60.09937 19.35316 -1.166393      25.31922 
1 1 1 10  6  31 o 125.1342 16.10764  70.13159       11.59181  64.36230       14.96031  78.79900       18.33682  123.0310 20.33198 127.2374 24.98869 -4.206421      32.21528 
1 1 1 10  7  0  o 409.6260 13.18931  507.2674       32.23206  471.2114       45.89260  542.3666       45.27960  395.0793 19.42282 424.1727 17.84899 -29.09341      26.37863 
1 1 1 10  7  1  o 175.0531 8.054685  91.67440       8.419978  96.95634       12.32350  87.04975       11.53124  179.7652 11.46257 170.3410 11.31906 9.424164       16.10937 
1 1 1 10  7  2  o 111.4202 8.267558  37.92533       5.409854  31.53530       7.947512  43.44255       7.384819  102.4718 12.96823 120.3686 10.25842 -17.89684      16.53512 
1 1 1 10  7  3  o 298.2248 18.32000  272.2386       23.89200  268.1485       59.40326  273.0278       26.09574  295.1096 33.65740 301.3399 14.47994 -6.230255      36.64000 
1 1 1 10  7  4  o 204.0878 10.55730  124.9269       12.88594  124.9269       12.88594  0.000000       0.000000  204.0878 10.55730 ?        ?        ?              ?        
1 1 1 10  7  5  o 357.2262 12.26877  383.2270       26.21142  383.2270       26.21142  0.000000       0.000000  357.2262 12.26877 ?        ?        ?              ?        
1 1 1 10  7  6  o 475.9260 14.56674  693.1913       41.02013  767.7285       56.30916  608.9075       59.87758  504.0114 18.68067 447.8405 22.35602 56.17090       29.13347 
1 1 1 10  7  7  o 181.5747 7.445541  99.92554       7.993904  107.4162       10.79720  90.83864       11.89212  189.2398 9.540087 173.9097 11.43377 15.33012       14.89108 
1 1 1 10  7  8  o 257.6681 9.305077  199.1624       14.31322  188.6976       19.53835  211.2830       21.02748  250.4017 13.04681 264.9344 13.27097 -14.53273      18.61015 
1 1 1 10  7  9  o 169.3158 8.680411  85.39569       8.718118  102.4538       13.00589  71.47678       11.74835  184.5569 11.78321 154.0748 12.74968 30.48210       17.36082 
1 1 1 10  7  10 o 83.93927 8.217725  22.35303       3.764987  24.46719       4.732118  18.70628       6.214996  90.28944 8.763392 77.58911 13.90421 12.70033       16.43545 
1 1 1 10  7  11 o 112.0604 7.840760  37.59402       5.037403  37.08049       6.266508  38.53195       8.468832  111.0876 9.432211 113.0331 12.52771 -1.945442      15.68152 
1 1 1 10  7  12 o 41.99249 10.98080  4.214143       3.649223  4.795883       4.844921  3.451382       5.547745  42.68222 15.14066 41.30276 15.90825 1.379459       21.96160 
1 1 1 10  7  13 o 157.1175 8.185662  73.74335       7.650842  65.18651       10.26042  84.45943       11.48223  146.9451 11.67518 167.2899 11.47652 -20.34480      16.37132 
1 1 1 10  7  14 o 81.59311 12.00431  21.32273       5.694622  17.38166       8.698018  24.27932       7.533705  73.79324 19.43816 89.39299 14.09155 -15.59975      24.00862 
1 1 1 10  7  15 o 178.9189 8.343492  97.33128       8.885075  86.96394       12.61719  107.5301       12.51423  169.2994 12.46123 188.5384 11.09834 -19.23894      16.68698 
1 1 1 10  7  16 o 220.8740 11.26325  147.9261       14.87834  0.000000       0.000000  147.9261       14.87834  ?        ?        220.8740 11.26325 ?              ?        
1 1 1 10  7  17 o 153.0832 11.24528  73.16905       9.887828  75.54169       12.49963  69.20180       16.16313  157.1625 13.29848 149.0038 18.13768 8.158691       22.49055 
1 1 1 10  7  18 o 155.9389 11.12901  77.04816       9.946821  82.29842       12.68523  68.66657       16.02771  163.8824 12.94254 147.9953 18.10828 15.88712       22.25802 
1 1 1 10  7  19 o 185.7502 9.518782  109.0631       10.23941  91.94744       15.77521  121.5239       13.46019  172.0138 15.33435 199.4867 11.28213 -27.47285      19.03756 
1 1 1 10  7  20 o 180.1153 10.00369  98.82697       10.77599  0.000000       0.000000  98.82697       10.77599  ?        ?        180.1153 10.00369 ?              ?        
1 1 1 10  7  21 o 89.95796 10.51520  25.65002       5.415774  33.02241       7.926119  19.19380       7.417297  103.3203 12.82710 76.59558 16.66562 26.72476       21.03039 
1 1 1 10  7  22 o 171.5715 12.90108  88.83757       11.88972  81.62601       13.81836  109.3989       23.33283  161.4008 14.31543 181.7421 21.46672 -20.34126      25.80216 
1 1 1 10  7  23 o 234.9308 9.143070  172.5177       12.73373  175.0730       17.01660  169.2657       19.19618  237.6039 11.97493 232.2576 13.81970 5.346313       18.28614 
1 1 1 10  7  24 o 73.79649 9.547915  16.52615       3.854349  19.94896       6.990445  15.03104       4.620090  77.89598 15.54990 69.69701 11.08384 8.198975       19.09583 
1 1 1 10  7  25 o 38.81119 11.46714  1.345058       4.464161  3.830693       6.736649  -0.6010472     5.960852  43.13408 17.24984 34.48830 15.11373 8.645775       22.93429 
1 1 1 10  7  26 o 108.6025 10.95125  38.44048       6.951708  37.89875       10.96675  38.80437       8.988228  106.9759 17.14138 110.2292 13.63425 -3.253288      21.90250 
1 1 1 10  7  27 o 72.54523 16.82944  18.27476       7.160367  0.000000       0.000000  18.27476       7.160367  ?        ?        72.54523 16.82944 ?              ?        
1 1 1 10  7  28 o 143.4480 17.89968  72.51981       15.35628  72.51981       15.35628  0.000000       0.000000  143.4480 17.89968 ?        ?        ?              ?        
1 1 1 10  7  29 o 164.6813 10.84847  88.01590       10.68463  88.01590       10.68463  0.000000       0.000000  164.6813 10.84847 ?        ?        ?              ?        
1 1 1 10  7  30 o 133.3757 12.16652  70.91169       7.988678  55.90139       14.34619  77.65804       9.617811  113.3283 21.95966 153.4230 10.48188 -40.09474      24.33303 
1 1 1 10  7  31 o 39.63575 11.98841  4.503993       4.770408  5.301390       8.625935  4.152662       5.725676  41.76595 18.24511 37.50554 15.55647 4.260410       23.97682 
1 1 1 10  8  0  o 354.8952 16.39510  379.8566       34.79851  0.000000       0.000000  379.8566       34.79851  ?        ?        354.8952 16.39510 ?              ?        
1 1 1 10  8  1  o 104.6524 11.05832  32.87937       6.921255  0.000000       0.000000  32.87937       6.921255  ?        ?        104.6524 11.05832 ?              ?        
1 1 1 10  8  2  o 142.4953 11.82166  60.99963       10.07454  60.99963       10.07454  0.000000       0.000000  142.4953 11.82166 ?        ?        ?              ?        
1 1 1 10  8  3  o 163.9191 11.97282  80.74637       11.73740  80.74637       11.73740  0.000000       0.000000  163.9191 11.97282 ?        ?        ?              ?        
1 1 1 10  8  4  o 108.5067 8.903848  36.47463       5.603457  28.16915       8.288771  43.46516       7.604362  96.69571 14.33298 120.3177 10.56786 -23.62199      17.80770 
1 1 1 10  8  5  o 393.7394 12.82965  470.0822       30.17378  448.0370       42.96524  491.5359       42.38501  384.4689 18.68571 403.0099 17.58532 -18.54092      25.65929 
1 1 1 10  8  6  o 285.5573 10.30006  246.2467       17.57015  240.2944       25.27015  251.8172       24.44622  282.1414 14.97596 288.9731 14.14517 -6.831757      20.60013 
1 1 1 10  8  7  o 107.5324 8.995930  35.08989       5.737133  32.28919       8.459387  37.47520       7.806899  103.4687 13.67048 111.5962 11.69723 -8.127510      17.99186 
1 1 1 10  8  8  o 480.4325 15.55713  711.5537       44.29837  608.2847       62.95200  812.8477       62.34709  444.7794 23.66566 516.0855 20.19985 -71.30609      31.11426 
1 1 1 10  8  9  o 353.0620 12.00404  379.6776       25.27959  353.7019       36.11604  404.6284       35.39631  340.9460 17.71203 365.1781 16.20716 -24.23218      24.00808 
1 1 1 10  8  10 o 163.5837 8.489797  80.46972       8.178308  62.69577       11.16938  101.0123       12.00783  144.0524 12.96469 183.1151 10.96464 -39.06267      16.97959 
1 1 1 10  8  11 o 60.67000 12.81934  11.15584       4.969927  13.26041       7.686302  9.643785       6.515090  65.04803 18.73756 56.29197 17.49989 8.756058       25.63869 
1 1 1 10  8  12 o 361.8796 12.34832  402.0408       26.57969  353.6573       37.48582  450.9627       37.69376  339.4230 18.46628 384.3361 16.39880 -44.91306      24.69664 
1 1 1 10  8  13 f 93.12052 13.83940  26.37150       7.707420  0.000000       0.000000  26.37150       7.707420  ?        ?        93.12052 13.83940 ?              ?        
1 1 1 10  8  14 o 97.51610 13.43239  28.96205       7.833863  0.000000       0.000000  28.96205       7.833863  ?        ?        97.51610 13.43239 ?              ?        
1 1 1 10  8  15 f 180.7082 13.32845  99.70169       14.40468  99.70169       14.40468  0.000000       0.000000  180.7082 13.32845 ?        ?        ?              ?        
1 1 1 10  8  16 o 100.4937 10.86875  31.17343       6.530164  30.77569       9.313930  31.55797       9.158135  99.81582 15.60225 101.1717 15.13568 -1.355843      21.73750 
1 1 1 10  8  17 o 86.57116 10.42536  26.21765       4.611091  17.48784       8.182465  30.28008       5.581804  73.17892 18.64353 99.96339 9.336569 -26.78447      20.85073 
1 1 1 10  8  18 o 199.1685 9.211570  122.0365       10.89179  122.2899       16.42175  121.8374       14.55355  199.0110 13.79736 199.3260 12.20840 -0.3150787     18.42314 
1 1 1 10  8  19 o 155.2599 8.687997  75.55722       7.586914  69.73985       12.87274  78.65355       9.391408  149.7947 14.36905 160.7251 9.770138 -10.93040      17.37599 
1 1 1 10  8  20 o 267.8232 9.052176  221.7859       14.48171  225.1537       21.06647  218.7686       19.94035  269.5609 13.06739 266.0856 12.53040 3.475220       18.10435 
1 1 1 10  8  21 o 150.6894 14.79070  77.73976       10.13042  70.86086       21.99228  79.59248       11.41340  140.8759 27.08662 160.5030 11.89010 -19.62712      29.58141 
1 1 1 10  8  22 o 64.03784 10.18248  15.51315       3.896442  5.738475       6.934613  20.02293       4.710304  47.23339 17.88347 80.84230 9.742355 -33.60891      20.36497 
1 1 1 10  8  23 o 296.9896 9.271953  276.9980       16.43660  287.0059       22.85045  266.2681       23.66042  303.0777 12.60650 290.9014 13.59973 12.17627       18.54391 
1 1 1 10  8  24 o 104.8758 9.643087  34.78782       6.046474  35.29518       8.681307  34.30981       8.426401  105.5706 13.74978 104.1811 13.52405 1.389465       19.28617 
1 1 1 10  8  25 o 53.99187 12.94816  9.900257       4.348723  1.526182       12.66177  11.02017       4.630391  50.23673 22.02099 57.74701 13.62703 -7.510277      25.89633 
1 1 1 10  8  26 o 154.1765 11.86519  80.66862       9.723266  82.28772       11.54039  76.70696       18.05184  160.9713 11.98742 147.3817 20.48007 13.58958       23.73039 
1 1 1 10  8  27 o 140.8238 11.24477  63.64295       8.568752  58.81116       10.03812  76.61891       16.45008  134.7606 12.45499 146.8869 18.72572 -12.12633      22.48954 
1 1 1 10  8  28 o 71.07385 10.10150  14.57080       3.972752  27.31144       7.590130  9.763357       4.662412  89.59620 14.16489 52.55150 14.40546 37.04470       20.20301 
1 1 1 10  8  29 o 113.5081 8.791055  45.90884       5.544505  31.41417       8.359526  57.29330       7.408552  93.62490 14.92945 133.3913 9.286655 -39.76644      17.58211 
1 1 1 10  8  30 o 53.81936 11.67825  12.35778       3.982770  9.322103       9.024507  13.09206       4.438391  47.41738 19.58768 60.22133 12.72200 -12.80395      23.35651 
1 1 1 10  9  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 10  9  1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 10  9  2  o 232.2002 9.180947  162.7182       12.73056  157.5586       18.32167  167.5346       17.70180  228.5767 13.40253 235.8238 12.55115 -7.247101      18.36189 
1 1 1 10  9  3  o 144.6091 12.11596  62.98024       10.47851  62.98024       10.47851  0.000000       0.000000  144.6091 12.11596 ?        ?        ?              ?        
1 1 1 10  9  4  o 348.8942 11.77690  369.6865       24.53516  350.7395       34.99584  388.0019       34.40755  339.9236 17.21428 357.8648 16.07639 -17.94125      23.55380 
1 1 1 10  9  5  o 240.0994 9.508987  175.1305       13.52965  148.3732       19.15456  201.7721       19.11313  221.5033 14.45925 258.6956 12.35369 -37.19228      19.01797 
1 1 1 10  9  6  o 80.44643 9.996749  24.04864       4.117929  30.89737       5.072689  10.81350       7.051763  101.4454 8.361030 59.44751 18.16131 41.99784       19.99350 
1 1 1 10  9  7  o 110.9570 7.541406  36.32920       4.878019  33.96062       6.156199  40.32535       7.996307  106.2623 9.686954 115.6517 11.56089 -9.389404      15.08281 
1 1 1 10  9  8  o 43.79713 10.34445  5.486384       2.956084  5.778910       3.432969  4.647410       5.813824  43.28794 12.53784 44.30632 16.45701 -1.018383      20.68890 
1 1 1 10  9  9  o 166.6536 7.971100  84.75459       7.843391  91.68484       10.57979  76.29767       11.68716  174.4482 10.14061 158.8590 12.30129 15.58922       15.94220 
1 1 1 10  9  10 o 46.53537 10.48216  6.401871       2.998709  6.598832       3.439875  5.778342       6.120417  45.90736 12.28646 47.16338 16.98663 -1.256020      20.96432 
1 1 1 10  9  11 o 50.71436 11.06255  8.008027       3.853678  10.46596       4.918511  4.100224       6.201752  57.51596 14.34662 43.91277 16.84323 13.60319       22.12510 
1 1 1 10  9  12 o 196.7027 12.76894  128.0290       12.44199  103.6059       24.81885  136.2272       14.37938  181.3534 22.88283 212.0520 11.33839 -30.69859      25.53787 
1 1 1 10  9  13 o 84.07832 13.44023  21.58072       6.758291  21.58072       6.758291  0.000000       0.000000  84.07832 13.44023 ?        ?        ?              ?        
1 1 1 10  9  14 o 177.1195 10.29356  95.10953       10.90381  95.10953       10.90381  0.000000       0.000000  177.1195 10.29356 ?        ?        ?              ?        
1 1 1 10  9  15 o 113.0210 8.338816  38.46809       5.565010  35.98062       7.224482  42.09776       8.726918  108.7133 11.11163 117.3288 12.43684 -8.615501      16.67763 
1 1 1 10  9  16 o 128.5068 8.345750  50.62916       6.371714  51.74096       8.592644  49.27102       9.497005  130.2583 11.02999 126.7552 12.52779 3.503113       16.69150 
1 1 1 10  9  17 o 43.00845 10.99053  1.629787       4.354307  10.46113       6.446207  -5.781254      5.905145  57.23370 17.33730 28.78319 13.51241 28.45051       21.98107 
1 1 1 10  9  18 o 209.1821 9.044352  134.9015       11.21406  112.3055       15.47449  159.8921       16.27383  190.3318 13.59436 228.0325 11.93292 -37.70071      18.08870 
1 1 1 10  9  19 o 174.3075 8.742757  94.10252       9.088742  101.0277       12.77843  87.01241       12.92975  181.0638 11.80048 167.5511 12.90317 13.51270       17.48551 
1 1 1 10  9  20 o 145.1015 8.712484  65.25566       7.560259  66.18317       10.74406  64.34598       10.64034  146.1343 12.29334 144.0687 12.34922 2.065613       17.42497 
1 1 1 10  9  21 o 225.7653 8.850964  159.3949       11.88381  149.8019       17.38700  167.8052       16.28006  218.7948 13.28744 232.7358 11.69624 -13.94101      17.70193 
1 1 1 10  9  22 o 76.11557 14.13181  22.59023       5.004220  9.682991       16.44412  23.90755       5.253383  64.05820 26.44969 88.17294 9.962251 -24.11474      28.26363 
1 1 1 10  9  23 o 61.81223 15.97801  12.79055       5.949794  0.000000       0.000000  12.79055       5.949794  ?        ?        61.81223 15.97801 ?              ?        
1 1 1 10  9  24 o 96.43945 12.35958  31.44355       6.854191  33.14487       10.06714  29.97341       9.358215  98.78292 17.68997 94.09598 17.26563 4.686943       24.71916 
1 1 1 10  9  25 o 108.3026 15.52652  38.73535       10.05679  38.73535       10.05679  0.000000       0.000000  108.3026 15.52652 ?        ?        ?              ?        
1 1 1 10  9  26 o 38.73529 11.50369  0.8868331      3.895913  6.986908       8.129524  -0.9317863     4.438829  48.73280 19.12030 28.73778 12.79664 19.99501       23.00739 
1 1 1 10  9  27 o 107.9433 8.744938  38.53514       5.621013  37.11540       8.221220  39.78146       7.702715  105.5168 13.02772 110.3698 11.66937 -4.853012      17.48988 
1 1 1 10  9  28 o 91.35698 10.87119  30.46112       5.724876  26.22026       8.222161  34.45170       7.975851  82.85764 17.15710 99.85632 13.35535 -16.99868      21.74239 
1 1 1 10  9  29 o 52.66677 11.65736  10.45244       3.832964  13.85368       6.976511  8.981880       4.587338  56.86117 18.16727 48.47237 14.61253 8.388794       23.31471 
1 1 1 10  10 0  o 242.7614 9.233467  177.2454       13.32125  207.2438       19.53892  151.1904       18.20946  261.9740 12.47085 223.5488 13.62004 38.42522       18.46693 
1 1 1 10  10 1  o 82.17635 10.10040  20.97748       4.787634  19.42659       7.206990  22.20248       6.405185  78.61114 15.87607 85.74157 12.49090 -7.130432      20.20080 
1 1 1 10  10 2  o 227.8037 12.60128  156.7841       17.16809  0.000000       0.000000  156.7841       17.16809  ?        ?        227.8037 12.60128 ?              ?        
1 1 1 10  10 3  o 139.8196 8.454625  59.38278       7.023365  54.53600       10.25085  63.67104       9.642148  134.3169 12.76095 145.3223 11.09418 -11.00537      16.90925 
1 1 1 10  10 4  o 116.9729 12.81723  41.38303       8.966554  41.38303       8.966554  0.000000       0.000000  116.9729 12.81723 ?        ?        ?              ?        
1 1 1 10  10 5  o 38.03835 11.01954  1.568904       4.003952  0.4729050      6.006675  2.445311       5.371332  37.24180 15.72236 38.83490 15.44438 -1.593098      22.03909 
1 1 1 10  10 6  o 84.74574 8.210565  19.39647       3.825314  13.64984       4.603475  32.21718       6.875993  66.18907 12.07419 103.3024 11.12958 -37.11335      16.42113 
1 1 1 10  10 7  o 166.5169 7.422747  82.52332       7.340926  72.42381       9.750228  95.74049       11.15409  154.9129 10.52400 178.1209 10.47063 -23.20798      14.84549 
1 1 1 10  10 8  o 61.90848 9.918227  11.65726       3.341676  11.01651       3.971867  13.20973       6.182428  59.34339 11.60699 64.47356 16.08610 -5.130177      19.83645 
1 1 1 10  10 9  o 242.4124 15.70726  186.9496       17.61120  179.5740       40.22417  188.6988       19.58846  235.7432 28.52999 249.0816 13.14960 -13.33836      31.41452 
1 1 1 10  10 10 o 239.7753 15.75562  180.0046       17.62389  182.8952       40.36327  179.3237       19.58993  237.0651 28.46901 242.4855 13.50830 -5.420410      31.51125 
1 1 1 10  10 11 o 305.9852 13.50949  286.1425       24.72212  286.1425       24.72212  0.000000       0.000000  305.9852 13.50949 ?        ?        ?              ?        
1 1 1 10  10 12 o 267.1464 13.70471  218.7636       21.89603  218.7636       21.89603  0.000000       0.000000  267.1464 13.70471 ?        ?        ?              ?        
1 1 1 10  10 13 o 142.6699 7.968710  61.03982       6.734419  55.30448       8.811196  69.09661       10.44326  134.8145 10.92828 150.5253 11.60060 -15.71077      15.93742 
1 1 1 10  10 14 o 277.4194 9.404374  237.2286       15.54866  244.3400       21.33178  229.1675       22.71123  282.2387 12.63759 272.6002 13.93055 9.638550       18.80875 
1 1 1 10  10 15 o 160.6804 7.484635  76.98832       7.112246  65.31566       9.304693  93.39278       11.03057  146.3408 10.63139 175.0200 10.53814 -28.67917      14.96927 
1 1 1 10  10 16 o 31.95869 9.873681  -0.6636191     3.538857  0.7329599      4.404403  -3.207534      5.944367  32.31621 13.54324 31.60117 14.37146 0.7150364      19.74736 
1 1 1 10  10 17 o 102.7453 8.901016  32.28708       5.419236  30.27992       7.114335  35.06160       8.364450  99.13237 11.99976 106.3581 13.14983 -7.225777      17.80203 
1 1 1 10  10 18 o 163.6969 8.639639  83.25500       8.413239  87.85928       11.54835  78.04738       12.28172  168.8803 11.43391 158.5135 12.95528 10.36679       17.27928 
1 1 1 10  10 19 o 68.44627 11.15174  15.53719       4.474125  13.76763       6.577847  17.06074       6.103484  64.40865 16.87403 72.48390 14.58467 -8.075249      22.30349 
1 1 1 10  10 20 o 154.6931 8.236640  74.33832       7.582167  65.61863       10.65929  83.26899       10.78747  145.1879 12.27585 164.1984 10.98511 -19.01054      16.47328 
1 1 1 10  10 21 o 162.1636 19.43895  95.86491       11.37602  95.29385       32.90294  95.94244       12.12371  148.6150 37.12671 175.7122 11.53685 -27.09726      38.87790 
1 1 1 10  10 22 o 159.9269 14.50837  81.75005       13.87671  81.75005       13.87671  0.000000       0.000000  159.9269 14.50837 ?        ?        ?              ?        
1 1 1 10  10 23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 10  10 24 o 74.28653 13.71690  19.92365       6.144982  19.57116       8.351529  20.33975       9.073990  73.89552 18.84007 74.67755 19.94153 -0.7820358     27.43379 
1 1 1 10  10 25 o 59.30566 13.93687  13.02583       5.737258  12.06950       9.298651  13.61368       7.290370  57.63899 20.91092 60.97234 18.43038 -3.333347      27.87374 
1 1 1 10  10 26 o 45.78337 12.07015  6.524927       5.220139  -7.343362      10.37312  11.22811       6.040790  36.41309 17.33508 55.15364 16.80027 -18.74055      24.14030 
1 1 1 10  10 27 o 62.76069 11.99650  14.39676       5.250806  26.06984       7.952886  5.375973       6.991237  83.13069 16.57766 42.39069 17.34488 40.74000       23.99299 
1 1 1 10  10 28 o 39.38261 11.18766  5.039281       4.015933  4.437805       6.231487  5.466543       5.252061  38.91645 16.19258 39.84877 15.44201 -0.9323196     22.37533 
1 1 1 10  11 0  o 91.93196 9.392944  25.93446       5.097951  23.54516       7.620722  27.86973       6.858545  87.92531 14.49225 95.93862 11.95342 -8.013313      18.78589 
1 1 1 10  11 1  o 39.67192 10.45833  2.500662       3.796786  -3.651100      5.850198  6.977427       4.990602  31.13157 14.19622 48.21226 15.36146 -17.08069      20.91667 
1 1 1 10  11 2  o 42.41016 10.87243  2.605236       3.916442  8.905279       6.029801  -1.991974      5.150845  53.99108 16.84389 30.82925 13.75216 23.16183       21.74485 
1 1 1 10  11 3  o 248.5096 13.26611  187.7094       19.71664  0.000000       0.000000  187.7094       19.71664  ?        ?        248.5096 13.26611 ?              ?        
1 1 1 10  11 4  o 315.0481 11.15759  304.7355       20.96657  285.5202       30.04348  322.9789       29.27390  305.0095 16.46989 325.0868 15.05688 -20.07730      22.31517 
1 1 1 10  11 5  o 116.1389 13.33758  41.06596       9.264050  41.06596       9.264050  0.000000       0.000000  116.1389 13.33758 ?        ?        ?              ?        
1 1 1 10  11 6  o 310.8211 11.12212  297.3678       20.61784  280.4279       29.65786  313.2121       28.68264  301.8647 16.42786 319.7775 14.99771 -17.91272      22.24424 
1 1 1 10  11 7  o 184.1372 12.28687  106.3590       11.58807  101.9562       23.14329  107.8321       13.38710  179.9076 21.50945 188.3669 11.88326 -8.459229      24.57373 
1 1 1 10  11 8  o 156.3039 11.38642  74.94471       9.529838  76.42786       18.09563  74.37550       11.21039  156.2842 19.36031 156.3235 11.99085 -0.3930664E-01 22.77284 
1 1 1 10  11 9  o 31.97638 13.60405  0.1661627      4.554866  0.1661627      4.554866  0.000000       0.000000  31.97638 13.60405 ?        ?        ?              ?        
1 1 1 10  11 10 f 240.9314 8.828781  176.7100       12.69002  161.1834       17.35472  194.5505       18.60304  229.5406 12.64188 252.3222 12.32771 -22.78163      17.65756 
1 1 1 10  11 11 o 242.7747 10.04410  182.2209       14.52921  188.3318       19.93519  175.2971       21.21971  247.4997 13.46789 238.0498 14.90477 9.449905       20.08821 
1 1 1 10  11 12 o 123.0446 7.571190  44.28117       5.440221  37.89014       6.847780  55.21711       8.957617  111.5882 10.26090 134.5010 11.13578 -22.91280      15.14238 
1 1 1 10  11 13 o 106.0916 9.826007  34.15136       6.161346  39.37542       9.660435  30.56918       7.999580  112.6829 14.33482 99.50027 13.44301 13.18266       19.65201 
1 1 1 10  11 14 o 132.9457 9.078672  54.19685       7.178067  57.81135       10.85733  51.39026       9.567254  136.7137 13.27897 129.1778 12.38378 7.535934       18.15734 
1 1 1 10  11 15 o 124.6610 8.181799  49.15429       5.865954  54.21494       7.600554  41.69959       9.224797  133.3776 9.528316 115.9445 13.30333 17.43304       16.36360 
1 1 1 10  11 16 o 119.2696 7.731040  43.56797       5.364832  43.13280       6.827919  44.27005       8.672785  118.8552 9.605590 119.6841 12.11646 -0.8289642     15.46208 
1 1 1 10  11 17 o 151.2704 8.710710  69.29809       7.750124  80.42213       12.40541  62.17712       9.925431  160.7219 12.90594 141.8188 11.70224 18.90309       17.42142 
1 1 1 10  11 18 o 131.7726 9.142499  54.55679       7.087269  43.21725       9.920983  66.37460       10.12805  117.1389 14.16144 146.4063 11.56697 -29.26746      18.28500 
1 1 1 10  11 19 o 77.60229 14.48276  21.42185       5.908019  16.67746       14.42358  22.37833       6.476235  70.65092 25.98047 84.55367 12.80690 -13.90275      28.96552 
1 1 1 10  11 20 o 83.80856 16.64800  23.43016       8.050270  23.43016       8.050270  0.000000       0.000000  83.80856 16.64800 ?        ?        ?              ?        
1 1 1 10  11 21 o 66.55145 19.48803  15.44378       8.253511  15.44378       8.253511  0.000000       0.000000  66.55145 19.48803 ?        ?        ?              ?        
1 1 1 10  11 22 f 68.85314 12.15731  17.58564       5.350873  9.021567       8.892444  22.44661       6.699499  54.03271 20.29702 83.67358 13.38775 -29.64087      24.31462 
1 1 1 10  11 23 f 107.0862 10.17247  35.44750       6.228136  45.82804       10.92822  30.45400       7.579527  117.1482 15.59795 97.02415 13.06219 20.12407       20.34495 
1 1 1 10  11 24 o 40.67554 15.79709  4.517637       5.505697  0.000000       0.000000  4.517637       5.505697  ?        ?        40.67554 15.79709 ?              ?        
1 1 1 10  11 25 o 41.01425 11.25898  -0.3552752     4.456555  12.74304       7.601618  -7.214944      5.501104  57.09339 19.01426 24.93512 12.06303 32.15828       22.51796 
1 1 1 10  11 26 o 52.47465 13.04445  10.45553       4.832942  14.15652       8.459232  8.662107       5.888616  57.24091 20.03264 47.70839 16.71298 9.532516       26.08889 
1 1 1 10  11 27 o 48.87984 12.77574  8.405933       4.933848  16.64946       8.391141  4.049997       6.099655  59.77968 19.97905 37.98000 15.92846 21.79968       25.55149 
1 1 1 10  12 0  o 129.3138 8.587541  51.71049       6.524307  45.36006       9.790103  56.78404       8.750673  121.7980 13.44004 136.8295 10.69339 -15.03143      17.17508 
1 1 1 10  12 1  o 117.6195 9.070095  44.01525       6.092510  31.38993       9.030375  54.56321       8.254083  101.0478 14.94282 134.1911 10.28487 -33.14334      18.14019 
1 1 1 10  12 2  o 284.2036 10.39485  248.0135       17.65852  253.7623       25.49235  242.7105       24.48400  287.2963 14.83657 281.1110 14.56325 6.185303       20.78971 
1 1 1 10  12 3  f 79.71516 10.52552  20.10963       4.857734  18.01452       7.229962  21.83377       6.558731  74.90726 16.57718 84.52308 12.97473 -9.615822      21.05105 
1 1 1 10  12 4  o 141.2172 8.587691  60.36660       7.225399  67.47362       10.75084  54.51197       9.757715  148.7547 12.08440 133.6797 12.20496 15.07498       17.17538 
1 1 1 10  12 5  o 115.3393 11.98430  40.58119       8.266776  0.000000       0.000000  40.58119       8.266776  ?        ?        115.3393 11.98430 ?              ?        
1 1 1 10  12 6  o 140.7964 13.29276  60.81141       11.19317  60.81141       11.19317  0.000000       0.000000  140.7964 13.29276 ?        ?        ?              ?        
1 1 1 10  12 7  o 202.2508 13.40508  125.6906       16.21459  125.6906       16.21459  0.000000       0.000000  202.2508 13.40508 ?        ?        ?              ?        
1 1 1 10  12 8  o 107.5059 8.186264  35.07902       5.240394  32.97927       7.022593  37.71744       7.872002  103.9538 11.29564 111.0580 11.85193 -7.104141      16.37253 
1 1 1 10  12 9  o 43.43069 10.81432  4.380979       3.568635  1.754290       4.588241  8.403114       5.677672  34.91440 14.13912 51.94699 16.36716 -17.03260      21.62865 
1 1 1 10  12 10 o 115.8637 7.884981  41.14726       5.383976  41.69075       7.068974  40.39646       8.308521  117.0048 10.10198 114.7225 12.10958 2.282349       15.76996 
1 1 1 10  12 11 o 92.96025 8.536702  25.31569       4.621367  21.24655       5.786165  32.48449       7.680014  83.22097 11.62550 102.6995 12.50395 -19.47855      17.07340 
1 1 1 10  12 12 o 50.98920 10.70596  8.543224       3.742858  11.49592       4.745710  3.684146       6.087920  59.76791 13.58465 42.21049 16.55076 17.55742       21.41192 
1 1 1 10  12 13 o 186.2783 8.443810  106.7293       9.383008  103.4463       12.74822  110.6103       13.86062  183.3057 11.62859 189.2508 12.24613 -5.945129      16.88762 
1 1 1 10  12 14 o 142.2686 7.070816  61.84080       5.989626  60.91822       8.074144  62.96980       8.931871  141.2304 9.559209 143.3068 10.42148 -2.076340      14.14163 
1 1 1 10  12 15 o 71.57797 10.11969  18.45884       3.908979  21.95807       4.754591  11.16039       6.866615  84.76514 9.378849 58.39082 17.93515 26.37432       20.23938 
1 1 1 10  12 16 o 47.16828 10.81698  6.941758       3.324359  7.225957       3.952194  6.254267       6.146964  47.35300 13.36946 46.98356 17.00840 0.3694382      21.63396 
1 1 1 10  12 17 o 71.23521 11.02035  16.65081       4.508360  16.14904       5.871174  17.37180       7.037790  70.31496 14.44472 72.15545 16.64759 -1.840485      22.04070 
1 1 1 10  12 18 o 79.50375 11.63379  19.68361       5.531654  19.68361       5.531654  0.000000       0.000000  79.50375 11.63379 ?        ?        ?              ?        
1 1 1 10  12 19 o 53.58586 12.40000  9.393827       4.573751  9.213006       6.290955  9.596574       6.661456  53.06556 17.27965 54.10616 17.78914 -1.040592      24.80000 
1 1 1 10  12 20 o 38.63517 10.61150  0.4999816      4.210975  8.162981       5.925189  -7.320357      5.985708  50.14482 16.78849 27.12553 12.98314 23.01929       21.22300 
1 1 1 10  12 21 o 95.76608 11.83451  32.13243       6.299369  27.12086       10.07176  35.35256       8.073368  86.60947 19.86686 104.9227 12.86587 -18.31320      23.66902 
1 1 1 10  12 22 o 95.49782 11.73607  29.59202       6.289286  49.98574       10.17376  16.97791       8.001319  123.1871 13.80925 67.80856 18.98014 55.37850       23.47214 
1 1 1 10  12 23 o 52.18277 12.83777  9.936822       4.984329  7.715871       7.751766  11.50227       6.508041  48.55233 18.77545 55.81321 17.51331 -7.260876      25.67555 
1 1 1 10  12 24 o 46.30229 12.40682  7.437375       4.618060  7.939846       7.589993  7.142020       5.819132  47.49564 18.51943 45.10895 16.51507 2.386692       24.81364 
1 1 1 10  12 25 o 45.65369 16.41003  7.918843       5.709269  0.000000       0.000000  7.918843       5.709269  ?        ?        45.65369 16.41003 ?              ?        
1 1 1 10  13 0  o 95.51252 9.678955  29.09423       5.248810  24.36747       7.897337  32.83432       7.024899  87.33113 15.69754 103.6939 11.32767 -16.36278      19.35791 
1 1 1 10  13 1  o 175.3509 8.615644  94.61273       8.961640  90.62247       13.38416  97.85546       12.06551  171.6804 13.03540 179.0214 11.26923 -7.341080      17.23129 
1 1 1 10  13 2  o 186.5516 11.72089  106.4669       13.07693  0.000000       0.000000  106.4669       13.07693  ?        ?        186.5516 11.72089 ?              ?        
1 1 1 10  13 3  o 85.35619 12.62808  22.37963       6.446424  0.000000       0.000000  22.37963       6.446424  ?        ?        85.35619 12.62808 ?              ?        
1 1 1 10  13 4  o 50.68093 17.83701  7.354022       6.711483  7.354022       6.711483  0.000000       0.000000  50.68093 17.83701 ?        ?        ?              ?        
1 1 1 10  13 5  f 138.1667 8.622348  57.65022       7.065550  67.06894       10.85396  50.72394       9.307705  147.7736 12.28132 128.5599 12.10573 19.21375       17.24470 
1 1 1 10  13 6  o 137.1189 11.46689  57.59579       9.403494  0.000000       0.000000  57.59579       9.403494  ?        ?        137.1189 11.46689 ?              ?        
1 1 1 10  13 7  o 94.65121 10.68798  29.57904       5.629831  21.75170       8.484486  35.73636       7.525133  81.38988 17.91586 107.9126 11.65993 -26.52268      21.37597 
1 1 1 10  13 8  o 47.58046 11.90713  5.868590       4.273658  9.267148       6.632178  3.455377       5.588647  54.46616 17.74240 40.69476 15.88478 13.77141       23.81426 
1 1 1 10  13 9  o 152.4972 8.112289  71.77242       7.344613  74.42037       9.928667  68.57225       10.91495  155.9022 10.64860 149.0923 12.24109 6.809937       16.22458 
1 1 1 10  13 10 o 139.8729 7.975945  59.45089       6.632343  53.30681       8.825958  67.42106       10.05235  131.6935 11.20602 148.0524 11.35288 -16.35892      15.95189 
1 1 1 10  13 11 o 129.6349 8.116042  52.90536       6.147296  60.65847       8.318273  43.57597       9.124770  140.8289 9.876316 118.4408 12.88173 22.38810       16.23208 
1 1 1 10  13 12 o 71.63341 9.997058  16.32645       4.083822  16.16346       5.183896  16.59307       6.630188  72.24766 11.99737 71.01915 15.99461 1.228508       19.99412 
1 1 1 10  13 13 o 30.01663 9.367848  -1.127583      3.324385  0.7078713      4.161703  -4.363681      5.525989  31.28975 13.14158 28.74351 13.35385 2.546242       18.73570 
1 1 1 10  13 14 o 96.16078 9.931518  29.76753       5.491128  24.81957       7.877148  34.44487       7.658715  87.11633 15.69635 105.2052 12.17229 -18.08891      19.86304 
1 1 1 10  13 15 o 90.39157 9.631490  25.78162       5.188850  23.32202       7.307699  28.28263       7.368969  85.82369 14.23728 94.95946 12.97544 -9.135765      19.26298 
1 1 1 10  13 16 o 26.54391 12.13644  -2.528231      4.311646  -2.528231      4.311646  0.000000       0.000000  26.54391 12.13644 ?        ?        ?              ?        
1 1 1 10  13 17 o 33.84650 10.21720  0.1499081      3.715450  -1.846418      5.135220  2.343018       5.382368  30.22384 13.58801 37.46915 15.26206 -7.245312      20.43439 
1 1 1 10  13 18 o 88.58879 8.440866  22.90025       4.290631  18.31565       5.244835  32.17626       7.460389  76.35836 11.48495 100.8192 12.37291 -24.46087      16.88173 
1 1 1 10  13 19 o 126.8754 8.097960  50.78651       6.130802  49.12941       8.345297  52.72944       9.036411  124.7942 11.18153 128.9567 11.71671 -4.162567      16.19592 
1 1 1 10  13 20 o 51.51400 13.81941  7.353884       5.281207  12.49524       10.35676  5.547208       6.139391  59.03849 21.95792 43.98951 16.78553 15.04897       27.63882 
1 1 1 10  13 21 o 128.6625 8.872093  54.19997       6.799757  48.15516       9.414092  60.79354       9.832142  120.7202 13.03924 136.6048 12.03472 -15.88464      17.74419 
1 1 1 10  13 22 o 113.6451 9.188672  43.21970       6.166903  45.74834       9.587594  41.43527       8.054110  115.5587 13.87269 111.7314 12.05302 3.827309       18.37734 
1 1 1 10  13 23 o 52.05981 12.23483  10.74451       4.480638  9.628078       6.654274  11.67057       6.060432  49.59954 17.72800 54.52010 16.86660 -4.920559      24.46966 
1 1 1 10  13 24 o 37.28450 11.07747  3.177275       3.808903  6.250651       7.190961  1.978749       4.490582  42.48697 17.51134 32.08202 13.57182 10.40495       22.15494 
1 1 1 10  14 0  o 52.78448 15.28205  8.950358       5.101154  0.000000       0.000000  8.950358       5.101154  ?        ?        52.78448 15.28205 ?              ?        
1 1 1 10  14 1  o 40.46807 16.23746  2.855478       5.990847  2.855478       5.990847  0.000000       0.000000  40.46807 16.23746 ?        ?        ?              ?        
1 1 1 10  14 2  o 303.1557 16.10558  289.9265       29.20037  289.9265       29.20037  0.000000       0.000000  303.1557 16.10558 ?        ?        ?              ?        
1 1 1 10  14 3  o 93.30402 9.543596  26.48593       5.268594  31.46955       8.193022  22.97197       6.879705  100.5992 13.61769 86.00887 13.37459 14.59032       19.08719 
1 1 1 10  14 4  o 157.8102 8.584211  76.68754       8.060221  78.73757       12.08668  75.04573       10.81654  159.4834 12.67200 156.1370 11.58340 3.346405       17.16842 
1 1 1 10  14 5  o 100.4655 9.010135  31.21787       5.351567  25.33425       7.358928  37.82204       7.796532  90.17728 13.64493 110.7536 11.77056 -20.57636      18.02027 
1 1 1 10  14 6  f 32.66175 10.28127  -1.425743      3.935528  -3.152869      6.635794  -0.4886258     4.887963  33.62149 15.24935 31.70202 13.79403 1.919470       20.56253 
1 1 1 10  14 7  o 143.1824 11.71288  63.30996       10.02997  0.000000       0.000000  63.30996       10.02997  ?        ?        143.1824 11.71288 ?              ?        
1 1 1 10  14 8  o 58.60516 12.21933  11.06333       4.402572  11.82979       7.606073  10.67716       5.398928  60.10537 18.94452 57.10495 15.43871 3.000423       24.43867 
1 1 1 10  14 9  o 120.7220 9.382771  46.40441       6.624811  39.59566       9.943224  51.83957       8.883825  111.9464 14.85151 129.4976 11.47075 -17.55116      18.76554 
1 1 1 10  14 10 o 67.15629 10.38058  14.73275       4.017963  14.68720       5.299841  14.79432       6.161532  67.35880 13.62402 66.95378 15.66564 0.4050140      20.76117 
1 1 1 10  14 11 o 50.59519 12.03605  5.962146       4.587042  14.01229       7.464037  1.076698       5.814656  64.47582 18.43233 36.71456 15.48272 27.76126       24.07209 
1 1 1 10  14 12 o 161.7409 11.96295  84.04971       10.15532  85.99868       19.74254  83.34848       11.84214  159.9776 20.63467 163.5043 12.11030 -3.526672      23.92591 
1 1 1 10  14 13 o 39.23977 15.50131  3.213979       5.377591  3.213979       5.377591  0.000000       0.000000  39.23977 15.50131 ?        ?        ?              ?        
1 1 1 10  14 14 o 40.13776 15.12743  4.140128       4.947481  4.140128       4.947481  0.000000       0.000000  40.13776 15.12743 ?        ?        ?              ?        
1 1 1 10  14 15 o 94.12666 12.64918  32.16016       6.399995  23.74680       11.01406  36.44904       7.863849  80.71348 22.14740 107.5398 12.22699 -26.82636      25.29835 
1 1 1 10  14 16 o 72.94357 10.23838  17.19750       4.231368  15.07018       5.392264  20.60678       6.826306  67.41526 13.83781 78.47189 15.09346 -11.05663      20.47675 
1 1 1 10  14 17 o 31.54545 9.843902  -0.5222715     3.521226  -0.4775459     4.429733  -0.5990424     5.803600  29.59472 12.99754 33.49618 14.78761 -3.901463      19.68780 
1 1 1 10  14 18 o 52.58061 10.64531  9.902133       3.677557  12.35544       4.715967  6.095356       5.874536  60.48764 13.39018 44.67358 16.55275 15.81405       21.29062 
1 1 1 10  14 19 o 84.13855 10.44720  25.88763       4.761915  30.39099       6.057773  18.60433       7.703861  97.58922 10.37922 70.68787 18.13416 26.90134       20.89441 
1 1 1 10  14 20 o 104.6974 8.464800  35.63706       5.226261  32.47096       6.747978  40.38302       8.261783  99.51734 11.33779 109.8774 12.57242 -10.36009      16.92960 
1 1 1 10  14 21 o 78.04947 10.83527  22.40245       4.941794  25.45654       6.939663  19.26039       7.038898  85.44472 13.58022 70.65421 16.88757 14.79050       21.67054 
1 1 1 10  14 22 o 43.63171 12.58656  6.327316       4.532073  8.030035       9.941583  5.880631       5.091953  46.52427 19.95295 40.73915 15.34814 5.785114       25.17312 
1 1 1 10  15 0  o 170.0887 8.407617  89.06131       8.495267  94.75893       12.92149  84.72359       11.27447  174.5990 12.37441 165.5784 11.38535 9.020645       16.81523 
1 1 1 10  15 1  f 64.92857 10.04504  11.55657       3.903539  22.73251       6.773025  5.997967       4.776650  85.26476 13.28210 44.59239 15.07307 40.67236       20.09009 
1 1 1 10  15 2  o 61.31764 11.52933  11.84602       4.288095  16.25609       6.818574  8.960748       5.515244  69.99313 16.54940 52.64216 16.05675 17.35097       23.05866 
1 1 1 10  15 3  o 103.5020 9.024673  32.82354       5.537052  38.82912       8.500196  28.39687       7.297770  111.5904 12.73666 95.41359 12.78891 16.17685       18.04935 
1 1 1 10  15 4  o 169.5903 8.906584  90.30702       8.932083  84.26050       13.37696  95.17188       11.99885  163.8255 13.65305 175.3551 11.44129 -11.52954      17.81317 
1 1 1 10  15 5  o 154.2106 8.659107  74.64800       7.810399  70.63121       12.18734  77.44746       10.17434  149.9589 13.58909 158.4623 10.73579 -8.503357      17.31821 
1 1 1 10  15 6  o 104.3036 9.445302  33.05851       5.786635  40.35244       9.318219  28.47997       7.382714  113.2162 13.76189 95.39097 12.94084 17.82523       18.89060 
1 1 1 10  15 7  o 116.0342 9.417687  43.18980       6.336782  37.69914       9.833737  47.08874       8.286674  108.7864 15.11464 123.2820 11.23917 -14.49567      18.83537 
1 1 1 10  15 8  o 103.8985 12.15859  33.68657       7.555075  0.000000       0.000000  33.68657       7.555075  ?        ?        103.8985 12.15859 ?              ?        
1 1 1 10  15 9  o 66.15852 16.12430  14.63909       6.321708  0.000000       0.000000  14.63909       6.321708  ?        ?        66.15852 16.12430 ?              ?        
1 1 1 10  15 10 o 75.13211 18.21455  19.32705       8.099554  19.32705       8.099554  0.000000       0.000000  75.13211 18.21455 ?        ?        ?              ?        
1 1 1 10  15 11 o 77.74427 20.92844  21.51567       9.946372  21.51567       9.946372  0.000000       0.000000  77.74427 20.92844 ?        ?        ?              ?        
1 1 1 10  15 12 o 56.86484 12.95215  7.706652       4.468305  18.93375       9.554653  4.563921       5.055159  72.63753 20.88164 41.09214 15.32938 31.54538       25.90430 
1 1 1 10  15 13 o 69.69265 21.79977  17.79128       10.09254  17.79128       10.09254  0.000000       0.000000  69.69265 21.79977 ?        ?        ?              ?        
1 1 1 10  15 14 o 125.8845 10.17146  50.87067       7.387103  55.32251       12.33976  48.38414       9.222163  128.8219 16.01661 122.9472 12.54203 5.874695       20.34292 
1 1 1 10  15 15 o 40.31310 11.53070  3.121857       4.131912  5.653261       7.054949  1.800193       5.097693  45.47581 17.82075 35.15039 14.63726 10.32542       23.06141 
1 1 1 10  15 16 o 47.77950 13.11693  7.023612       5.227304  4.953519       9.460729  7.933295       6.271546  47.03220 19.78687 48.52679 17.22485 -1.494595      26.23387 
1 1 1 10  15 17 o 35.36651 10.53589  1.898013       3.798664  1.375832       5.226954  2.482520       5.530097  34.12155 14.54627 36.61147 15.24553 -2.489914      21.07178 
1 1 1 10  15 18 o 58.38553 10.91953  12.29225       3.796210  11.29439       4.840627  13.88645       6.118393  56.01437 14.37708 60.75669 16.43911 -4.742325      21.83907 
1 1 1 10  15 19 o 105.1890 11.94538  40.73787       6.594889  44.56942       12.22027  39.16341       7.833545  103.1433 20.53227 107.2347 12.21453 -4.091408      23.89077 
1 1 1 10  15 20 o 75.04577 10.09717  19.95429       4.381122  16.21501       5.610319  25.79827       7.013717  65.58107 14.67120 84.51047 13.87687 -18.92940      20.19434 
1 1 1 10  16 0  o 70.42674 10.27333  16.02124       4.006998  16.25724       7.047997  15.90852       4.870768  69.35300 17.10035 71.50048 11.39048 -2.147484      20.54666 
1 1 1 10  16 1  o 66.86914 10.46251  14.23987       3.729825  15.18830       7.294287  13.90410       4.340127  66.77479 17.90004 66.96350 10.83722 -0.1887131     20.92503 
1 1 1 10  16 2  o 88.53581 9.913320  22.82595       4.879026  30.86681       9.161504  19.64256       5.764487  97.86411 15.65298 79.20753 12.16880 18.65658       19.82664 
1 1 1 10  16 3  o 70.44159 11.62881  16.86629       4.516122  15.00579       8.584807  17.57816       5.310290  65.88776 20.01850 74.99541 11.83960 -9.107658      23.25761 
1 1 1 10  16 4  o 147.4423 8.530948  66.12745       7.397431  79.73829       11.85319  57.44423       9.467448  159.2904 12.44226 135.5943 11.67469 23.69617       17.06190 
1 1 1 10  16 5  o 178.7446 8.348879  94.87043       8.689155  126.9291       14.36577  76.37572       10.91138  201.2350 11.93656 156.2542 11.67621 44.98079       16.69776 
1 1 1 10  16 6  o 28.88088 9.279697  -3.795676      3.166134  1.434853       5.949520  -5.862213      3.739647  37.29555 15.69091 20.46622 9.911931 16.82933       18.55939 
1 1 1 10  16 7  o 71.15974 14.67488  16.81859       6.037898  0.000000       0.000000  16.81859       6.037898  ?        ?        71.15974 14.67488 ?              ?        
1 1 1 10  16 8  o 58.88031 19.33463  11.88987       7.870114  11.88987       7.870114  0.000000       0.000000  58.88031 19.33463 ?        ?        ?              ?        
1 1 1 10  16 9  o 77.50530 18.62630  21.18520       8.526656  21.18520       8.526656  0.000000       0.000000  77.50530 18.62630 ?        ?        ?              ?        
1 1 1 10  16 10 o 90.09288 11.77776  27.51839       5.909289  27.75411       9.952469  27.39004       7.343936  88.03224 19.42431 92.15351 13.32511 -4.121269      23.55551 
1 1 1 10  16 11 o 125.9699 12.03957  50.76625       9.070353  50.76625       9.070353  0.000000       0.000000  125.9699 12.03957 ?        ?        ?              ?        
1 1 1 10  16 12 o 77.06365 10.31638  19.86349       4.594890  28.33209       6.857386  12.96296       6.190046  93.68248 12.23923 60.44483 16.61061 33.23765       20.63277 
1 1 1 10  16 13 o 32.68199 10.38937  -1.255867      4.189606  -0.5138720     6.455654  -1.795777      5.506819  34.71194 15.44642 30.65204 13.89834 4.059902       20.77874 
1 1 1 10  16 14 o 33.30676 10.17601  -0.1759163     4.000547  -5.637645      6.233961  3.648215       5.216334  28.51609 13.53586 38.09742 15.19821 -9.581327      20.35203 
1 1 1 10  16 15 o 39.21365 11.71614  3.085685       4.784104  -4.257638      9.532117  5.558284       5.531206  36.59384 17.17549 41.83346 15.93970 -5.239616      23.43228 
1 1 1 10  16 16 o 42.25429 12.55719  4.065056       4.749822  8.698359       9.473055  2.509024       5.489768  48.84526 20.11150 35.66333 15.04193 13.18193       25.11438 
1 1 1 10  16 17 o 32.71666 10.67077  -0.5865908     4.223955  -2.665612      9.004303  0.000000       4.782867  35.59351 16.70189 29.83982 13.28563 5.753698       21.34154 
1 1 1 10  16 18 o 32.76783 14.40737  1.293556       5.456341  0.000000       0.000000  1.293556       5.456341  ?        ?        32.76783 14.40737 ?              ?        
1 1 1 10  17 0  o 110.1457 9.304680  39.54760       5.776913  37.10450       9.747686  40.87022       7.172154  106.0862 15.36372 114.2052 10.50068 -8.119003      18.60936 
1 1 1 10  17 1  o 44.20687 9.641014  6.327071       3.605825  -5.679771      6.849654  10.93002       4.241039  30.92643 14.52958 57.48732 12.67627 -26.56088      19.28203 
1 1 1 10  17 2  o 71.75623 11.23136  18.45257       4.498260  14.40264       8.042274  20.29642       5.426473  63.37271 19.40067 80.13976 11.32200 -16.76705      22.46272 
1 1 1 10  17 3  o 33.87267 10.21499  1.141546       3.345533  -0.3738634E-03 6.491302  1.554579       3.903966  36.09044 15.79495 31.65491 12.95775 4.435528       20.42997 
1 1 1 10  17 4  o 86.56664 11.52812  23.80013       5.968362  0.000000       0.000000  23.80013       5.968362  ?        ?        86.56664 11.52812 ?              ?        
1 1 1 10  17 5  o 29.96899 12.77543  0.5392677      4.031450  0.000000       0.000000  0.5392677      4.031450  ?        ?        29.96899 12.77543 ?              ?        
1 1 1 10  17 6  o 55.25458 19.09247  10.71033       7.672116  10.71033       7.672116  0.000000       0.000000  55.25458 19.09247 ?        ?        ?              ?        
1 1 1 10  17 7  o 53.39194 11.73555  10.09395       3.947532  8.551955       7.730009  10.63796       4.591365  50.96443 18.96710 55.81945 13.82542 -4.855019      23.47111 
1 1 1 10  17 8  o 30.12134 9.874858  -4.298774      4.402890  -10.27645      7.103444  -0.5695488     5.610634  27.67108 13.46134 32.57160 14.45142 -4.900522      19.74972 
1 1 1 10  17 9  o 71.18182 12.55470  17.97507       5.305438  24.12078       8.410669  13.91354       6.837373  81.06252 17.83302 61.30113 17.67669 19.76139       25.10940 
1 1 1 10  17 10 o 34.54832 10.85162  -0.6055835     4.329036  2.454156       7.174614  -2.357288      5.428586  39.60252 16.96645 29.49412 13.53404 10.10841       21.70324 
1 1 1 10  17 11 o 133.9975 8.175196  58.84837       6.535572  54.39342       8.895199  64.07451       9.634379  128.4992 11.57468 139.4958 11.54825 -10.99664      16.35039 
1 1 1 10  17 12 o 61.58788 20.36152  16.11124       8.722847  16.11124       8.722847  0.000000       0.000000  61.58788 20.36152 ?        ?        ?              ?        
1 1 1 10  17 13 o 42.50577 11.32210  5.823681       4.063211  2.792219       5.573263  9.263068       5.936410  36.07042 15.18165 48.94112 16.80111 -12.87070      22.64420 
1 1 1 10  17 14 o 61.25468 12.65781  17.30124       5.517034  8.807390       9.741870  21.31159       6.693933  47.58728 20.05264 74.92207 15.45226 -27.33478      25.31562 
1 1 1 10  17 15 o 31.59074 14.04854  0.6360057      5.331778  0.000000       0.000000  0.6360057      5.331778  ?        ?        31.59074 14.04854 ?              ?        
1 1 1 10  18 0  o 97.21735 7.266539  30.90556       4.114207  34.18046       5.460495  26.60517       6.257293  104.1940 8.762799 90.24066 11.59412 13.95337       14.53308 
1 1 1 10  18 1  o 52.68233 10.44309  9.828028       3.402992  10.43287       5.145397  9.357774       4.536940  53.87523 15.27006 51.48944 14.24983 2.385792       20.88618 
1 1 1 10  18 2  o 40.48225 9.879848  5.353970       3.076272  2.447904       4.787342  7.397895       4.014894  34.85560 14.31785 46.10891 13.61781 -11.25331      19.75970 
1 1 1 10  18 3  o 44.44843 13.63983  6.857020       3.972530  6.857020       3.972530  0.000000       0.000000  44.44843 13.63983 ?        ?        ?              ?        
1 1 1 10  18 4  o 47.86657 9.545336  8.194108       2.927904  9.926464       3.921128  6.011003       4.401793  53.66204 12.45748 42.07109 14.46599 11.59095       19.09067 
1 1 1 10  18 5  o 39.27822 11.01918  3.196553       3.394834  8.048154       6.934402  1.667214       3.893304  47.57349 17.91327 30.98294 12.83758 16.59055       22.03835 
1 1 1 10  18 6  o 72.67833 16.00919  19.59320       6.770607  19.59320       6.770607  0.000000       0.000000  72.67833 16.00919 ?        ?        ?              ?        
1 1 1 10  18 7  o 67.33585 11.53866  16.57838       4.318193  19.05565       7.886504  15.51769       5.160499  68.52957 18.71481 66.14211 13.50254 2.387459       23.07732 
1 1 1 10  18 8  o 51.80688 11.92891  9.771252       3.877989  12.61728       7.583404  8.763445       4.512670  54.94188 18.98192 48.67189 14.45276 6.269997       23.85782 
1 1 1 10  18 9  o 85.65327 12.22595  30.57006       5.885445  22.21773       9.588446  35.61915       7.455055  69.56052 21.16123 101.7460 12.25144 -32.18552      24.45190 
1 1 1 10  18 10 o 39.10643 11.32810  4.640080       4.282652  2.605543       6.720568  6.031162       5.557117  36.97047 16.12858 41.24238 15.91140 -4.271908      22.65621 
1 1 1 10  18 11 o 31.62417 10.28454  -0.9568323     4.159500  0.8823996      7.310915  -1.837139      5.057902  35.41976 16.04117 27.82859 12.87508 7.591171       20.56908 
1 1 1 10  19 0  o 63.20335 12.18191  14.17163       4.437746  14.17163       4.437746  0.000000       0.000000  63.20335 12.18191 ?        ?        ?              ?        
1 1 1 10  19 1  o 27.16445 8.229714  0.2803462      2.459289  2.546397       3.640479  -1.621853      3.335429  31.46235 12.64577 22.86655 10.53553 8.595808       16.45943 
1 1 1 10  19 2  o 40.09658 8.658719  3.384971       2.879529  -2.442960      3.722066  12.07295       4.544503  23.13170 10.81719 57.06147 13.52339 -33.92976      17.31744 
1 1 1 10  19 3  o 64.14299 8.844715  14.59398       3.255524  12.82323       4.337306  16.87882       4.926851  59.58512 12.56679 68.70086 12.44956 -9.115738      17.68943 
1 1 1 10  19 4  o 41.19022 9.303064  6.158631       2.758828  8.756230       3.851206  3.420560       3.953967  48.57891 12.99982 33.80152 13.31137 14.77739       18.60613 
1 1 1 11  0  0  o 129.8150 10.31928  52.19075       7.706684  59.40441       11.34986  46.01958       10.49774  138.5899 14.02257 121.0402 15.14324 -0.000000      0.000000 
1 1 1 11  0  1  o 91.89130 16.88689  39.46218       7.828849  14.94288       15.09285  48.48790       9.157098  58.47443 31.37362 125.3082 12.50454 -0.000000      0.000000 
1 1 1 11  0  2  o 46.68892 14.40221  9.022857       3.817578  9.144478       8.208789  8.989293       4.312287  45.49489 23.49423 47.88295 16.66479 -0.000000      0.000000 
1 1 1 11  0  3  o 121.9788 10.87706  45.43360       7.303373  61.38713       11.37957  34.25974       9.523555  141.0356 13.79411 102.9219 16.82154 -0.000000      0.000000 
1 1 1 11  0  4  o 210.8826 17.90913  140.2169       21.69690  134.3899       30.62588  146.0885       30.74256  206.0256 25.97787 215.7396 24.65965 -0.000000      0.000000 
1 1 1 11  0  5  o 139.7332 12.82128  61.60339       10.21388  61.95528       14.32076  61.23906       14.57171  140.2676 17.86113 139.1988 18.39893 -0.000000      0.000000 
1 1 1 11  0  6  o 323.0810 24.67332  343.8459       37.79150  358.3157       43.64713  300.5101       75.53493  342.8274 21.48126 303.3345 44.42573 -0.000000      0.000000 
1 1 1 11  0  7  o 437.1130 21.72027  453.7860       3.485441  453.5582       3.486829  739.8867       123.5515  389.4404 1.497124 484.7856 43.41473 -0.000000      0.000000 
1 1 1 11  0  8  o 595.1230 29.61733  843.7215       4.502367  843.5090       4.503237  1393.920       229.1093  531.0993 1.417783 659.1467 59.21768 -0.000000      0.000000 
1 1 1 11  0  9  o 222.9836 17.17362  160.1839       19.41011  167.2579       23.10100  143.1978       35.79662  234.3267 16.67811 211.6405 30.02622 -0.000000      0.000000 
1 1 1 11  0  10 o 582.4400 43.28580  1127.823       113.8730  1156.796       128.6477  1022.975       244.7318  614.3175 35.28195 550.5625 79.05584 -0.000000      0.000000 
1 1 1 11  0  11 o 497.1075 30.28247  755.5752       89.26482  755.5752       89.26482  0.000000       0.000000  497.1075 30.28247 497.1075 30.28247 -0.000000      0.000000 
1 1 1 11  0  12 o 214.7624 16.97353  141.0212       21.48777  141.0212       21.48777  0.000000       0.000000  214.7624 16.97353 214.7624 16.97353 -0.000000      0.000000 
1 1 1 11  0  13 o 182.6708 13.74866  94.54371       13.82748  76.58602       16.61571  134.9937       24.93751  156.4758 18.42525 208.8657 20.41110 -0.000000      0.000000 
1 1 1 11  0  14 o 133.0328 26.89186  59.55471       18.95172  0.000000       0.000000  59.55471       18.95172  133.0328 26.89186 133.0328 26.89186 -0.000000      0.000000 
1 1 1 11  0  15 o 445.2694 29.11675  612.1944       76.77699  0.000000       0.000000  612.1944       76.77699  445.2694 29.11675 445.2694 29.11675 -0.000000      0.000000 
1 1 1 11  0  16 o 222.5191 11.89705  145.6390       14.67935  134.9587       17.66184  169.4986       26.39826  210.4343 14.18156 234.6039 19.10608 -0.000000      0.000000 
1 1 1 11  0  17 o 316.0631 13.82339  302.0741       24.54855  294.0211       30.09376  318.0905       42.44033  310.9199 16.28587 321.2064 22.34088 -0.000000      0.000000 
1 1 1 11  0  18 o 125.4871 16.61734  59.86537       9.041542  69.47150       10.88788  38.52375       16.22866  150.4902 12.28569 100.4840 30.88051 -0.000000      0.000000 
1 1 1 11  0  19 o 293.8526 13.37087  262.6425       22.06026  255.8369       27.05741  276.1361       38.09929  289.4825 15.73475 298.2227 21.62263 -0.000000      0.000000 
1 1 1 11  0  20 o 28.23749 13.46924  -2.111793      5.325353  -2.037327      6.016344  -2.381258      11.44474  23.32351 15.60054 33.15147 21.96144 -0.000000      0.000000 
1 1 1 11  0  21 o 293.8010 13.82625  269.7203       22.52353  272.3924       27.59027  264.3817       38.99863  298.0754 15.57396 289.5265 22.84978 -0.000000      0.000000 
1 1 1 11  0  22 o 36.49783 19.79882  5.858322       6.072581  5.858322       6.072581  0.000000       0.000000  36.49783 19.79882 36.49783 19.79882 -0.000000      0.000000 
1 1 1 11  0  23 o 271.6885 13.29445  230.0836       19.95150  228.3204       24.26592  233.7628       35.05216  272.2659 15.00665 271.1111 21.94925 -0.000000      0.000000 
1 1 1 11  0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 11  0  25 o 210.5661 12.07862  134.9899       13.90612  127.4083       16.63187  152.6033       25.35033  202.7296 13.86653 218.4025 19.78109 -0.000000      0.000000 
1 1 1 11  0  26 o 74.35406 19.16622  20.09930       7.366313  20.09930       7.366313  0.000000       0.000000  74.35406 19.16622 74.35406 19.16622 -0.000000      0.000000 
1 1 1 11  0  27 o 18.68574 13.04274  -4.879557      5.321761  -4.879557      5.321761  0.000000       0.000000  18.68574 13.04274 18.68574 13.04274 -0.000000      0.000000 
1 1 1 11  0  28 o 31.38026 21.31606  -4.618878      12.08885  0.000000       0.000000  -4.618878      12.08885  31.38026 21.31606 31.38026 21.31606 -0.000000      0.000000 
1 1 1 11  0  29 o 198.5827 23.32617  135.2177       26.70242  0.000000       0.000000  135.2177       26.70242  198.5827 23.32617 198.5827 23.32617 -0.000000      0.000000 
1 1 1 11  0  30 o 44.86417 17.33914  9.359550       5.604691  9.154167       6.111062  10.44705       14.06206  43.57930 20.64960 46.14904 27.85995 -0.000000      0.000000 
1 1 1 11  0  31 o 108.0081 19.20993  58.43827       9.686710  67.31194       11.27012  33.34613       18.95159  143.9898 13.35117 72.02646 36.02544 -0.000000      0.000000 
1 1 1 11  0  32 o 34.35020 19.05899  6.098057       5.765863  6.098057       5.765863  0.000000       0.000000  34.35020 19.05899 34.35020 19.05899 -0.000000      0.000000 
1 1 1 11  0  33 o 37.46170 24.96039  6.334131       15.14304  0.000000       0.000000  6.334131       15.14304  37.46170 24.96039 37.46170 24.96039 -0.000000      0.000000 
1 1 1 11  1  0  o 426.9902 24.10306  571.5238       61.52881  554.3753       86.99503  588.6879       87.03473  420.2766 34.61090 433.7039 33.55467 -13.42725      48.20612 
1 1 1 11  1  1  o 85.62627 5.602263  20.97453       2.789306  26.46783       4.662123  17.91192       3.481068  93.94772 8.297576 77.30483 7.529386 16.64288       11.20453 
1 1 1 11  1  2  o 33.38482 8.518754  2.318089       1.902335  4.163499       3.981336  1.772125       2.165530  39.40538 13.74585 27.36426 10.06620 12.04111       17.03751 
1 1 1 11  1  3  f 128.2843 6.783842  48.88586       5.175185  54.29869       7.844712  44.71492       6.886237  134.4996 9.752357 122.0689 9.432580 12.43069       13.56768 
1 1 1 11  1  4  o 257.2087 10.81087  169.3128       9.006650  238.7067       34.47781  164.2304       9.330642  280.2653 20.56952 234.1521 6.662958 46.11311       21.62175 
1 1 1 11  1  5  o 173.0408 9.073924  90.35173       9.264271  88.31773       14.23381  91.84666       12.20276  171.2571 13.89717 174.8245 11.67104 -3.567429      18.14785 
1 1 1 11  1  6  o 248.8441 12.80945  189.8534       17.91653  179.2836       30.71467  195.3049       22.05813  243.0272 21.13220 254.6610 14.48305 -11.63380      25.61891 
1 1 1 11  1  7  o 556.0879 25.40079  939.6882       78.05858  1020.211       142.5964  905.2349       93.27500  568.8519 41.91437 543.3239 28.70517 25.52802       50.80159 
1 1 1 11  1  8  o 423.7079 24.40379  545.9387       61.84010  0.000000       0.000000  545.9387       61.84010  ?        ?        423.7079 24.40379 ?              ?        
1 1 1 11  1  9  o 433.1339 15.00592  560.8885       38.36187  529.1893       49.79188  607.1864       60.17478  418.5525 19.89126 447.7152 22.47327 -29.16272      30.01184 
1 1 1 11  1  10 o 436.8204 21.26941  618.3539       52.14794  423.2503       79.25618  767.3001       69.24926  370.3825 35.77967 503.2584 23.00795 -132.8758      42.53881 
1 1 1 11  1  11 o 611.4771 16.50396  838.4072       4.958312  1478.980       136.7937  837.5645       4.961572  693.7328 32.97066 529.2214 1.567601 164.5115       33.00791 
1 1 1 11  1  12 o 106.9447 9.842375  32.66785       6.129429  25.06587       7.772215  45.17388       9.968761  91.29671 14.23454 122.5928 13.59659 -31.29604      19.68475 
1 1 1 11  1  13 o 418.0736 18.50553  528.6058       46.27013  528.6058       46.27013  0.000000       0.000000  418.0736 18.50553 ?        ?        ?              ?        
1 1 1 11  1  14 o 304.5088 22.08246  294.6247       34.16831  301.1211       39.43064  275.0422       68.45928  314.5622 20.95950 294.4554 38.87465 20.10681       44.16491 
1 1 1 11  1  15 o 308.7477 12.92895  289.8636       22.07256  289.1478       39.56653  290.1870       26.59551  307.5234 21.51312 309.9720 14.34629 -2.448639      25.85789 
1 1 1 11  1  16 o 442.0459 29.85970  613.1172       67.57815  583.8268       77.15015  709.6741       140.0764  430.7902 29.94502 453.3016 51.66917 -22.51138      59.71941 
1 1 1 11  1  17 o 209.5572 7.590439  128.6871       9.200106  118.9000       11.44452  146.5656       15.46804  198.7691 9.627254 220.3453 11.73776 -21.57622      15.18088 
1 1 1 11  1  18 o 52.65475 12.16286  8.171114       4.531183  5.163293       6.792310  10.58307       6.082421  47.19534 17.73701 58.11417 16.64749 -10.91883      24.32571 
1 1 1 11  1  19 o 191.0232 7.891084  111.1179       8.958409  118.5449       12.28850  102.6937       13.08742  198.0353 10.37552 184.0110 11.89224 14.02429       15.78217 
1 1 1 11  1  20 o 102.7200 8.607894  32.21881       5.267042  33.51460       7.231246  30.75451       7.687077  105.0228 11.51286 100.4173 12.79990 4.605492       17.21579 
1 1 1 11  1  21 o 155.2644 7.547669  73.50013       6.985631  78.31715       9.735034  68.38686       10.02991  160.6493 10.13240 149.8795 11.18945 10.76978       15.09534 
1 1 1 11  1  22 o 258.9238 8.770015  205.9436       13.51146  209.2616       18.30558  201.9726       20.02633  261.5737 11.70154 256.2740 13.06624 5.299744       17.54003 
1 1 1 11  1  23 o 213.9463 8.139433  140.7393       10.36709  145.6267       14.16559  135.1024       15.21292  218.2499 10.85261 209.6426 12.13352 8.607224       16.27887 
1 1 1 11  1  24 o 262.8056 9.987803  215.3736       15.60635  215.9324       23.35504  214.9229       20.97735  262.5213 14.87543 263.0898 13.33215 -0.5685120     19.97561 
1 1 1 11  1  25 f 194.7541 8.789775  116.7472       10.18417  126.7845       15.39436  108.9356       13.58072  201.9574 12.74546 187.5507 12.10759 14.40671       17.57955 
1 1 1 11  1  26 o 89.86916 18.85340  31.33510       11.11098  36.05928       13.36621  20.76984       19.98871  101.4796 22.60290 78.25876 30.18131 23.22080       37.70680 
1 1 1 11  1  27 o 117.9535 11.28811  43.19658       7.963034  43.19658       7.963034  0.000000       0.000000  117.9535 11.28811 ?        ?        ?              ?        
1 1 1 11  1  28 o 51.50817 11.66470  8.363885       4.208088  5.197145       5.809544  11.85933       6.103610  43.79669 16.41469 59.21965 16.57766 -15.42295      23.32940 
1 1 1 11  1  29 o 175.9344 11.83972  98.06226       12.45771  0.000000       0.000000  98.06226       12.45771  ?        ?        175.9344 11.83972 ?              ?        
1 1 1 11  1  30 o 138.8640 11.69486  61.90968       9.712496  0.000000       0.000000  61.90968       9.712496  ?        ?        138.8640 11.69486 ?              ?        
1 1 1 11  1  31 o 38.76068 11.10666  3.304592       4.154524  0.3214254      6.047148  5.971353       5.717471  34.33177 15.12874 43.18959 16.26508 -8.857819      22.21332 
1 1 1 11  1  32 o 54.85455 15.53415  7.547155       5.418240  29.22270       15.46901  4.516018       5.784695  70.42225 26.69864 39.28686 15.88779 31.13539       31.06830 
1 1 1 11  2  0  o 314.1076 15.11412  294.1965       27.15747  321.7180       46.50716  279.9562       33.45358  324.2932 23.97925 303.9220 18.40493 20.37125       30.22823 
1 1 1 11  2  1  o 152.1745 9.041414  71.07868       7.910666  64.28056       12.76444  75.31792       10.07978  145.9990 14.61859 158.3500 10.64356 -12.35100      18.08283 
1 1 1 11  2  2  o 109.7071 6.288442  36.04561       4.120084  37.10346       6.020502  35.11382       5.650445  111.2126 9.051749 108.2017 8.731772 3.010918       12.57688 
1 1 1 11  2  3  o 276.1499 12.74708  226.2474       20.28809  247.9816       34.17355  214.4177       25.21191  285.7959 19.99345 266.5038 15.81816 19.29208       25.49417 
1 1 1 11  2  4  f 176.2156 7.466328  88.99191       7.045718  102.8094       13.81864  84.13795       8.190303  184.8948 12.49668 167.5364 8.174185 17.35837       14.93266 
1 1 1 11  2  5  o 198.8481 9.050358  118.8215       10.73658  120.0310       15.78113  117.7792       14.64957  199.7534 13.20984 197.9429 12.37481 1.810547       18.10072 
1 1 1 11  2  6  o 120.5002 7.054008  43.15719       5.007351  45.81995       7.885202  41.35773       6.482123  123.5584 10.67073 117.4421 9.228841 6.116287       14.10802 
1 1 1 11  2  7  o 318.7137 9.718095  304.7798       5.347003  304.7504       5.405005  306.1280       36.59634  319.1999 2.831308 318.2275 19.22886 0.9723511      19.43619 
1 1 1 11  2  8  o 372.1193 14.44439  419.9755       32.02740  383.0265       45.64435  455.8102       44.95078  355.7359 21.45424 388.5027 19.34625 -32.76678      28.88878 
1 1 1 11  2  9  o 107.1834 11.40701  37.38141       5.997331  30.87840       11.73415  39.68081       6.977528  99.32031 20.43622 115.0465 10.14103 -15.72618      22.81402 
1 1 1 11  2  10 o 214.1064 14.03775  144.7761       13.58472  128.7209       31.62683  148.4084       15.04313  205.7895 25.69722 222.4233 11.30867 -16.63380      28.07549 
1 1 1 11  2  11 o 395.3470 24.00180  474.6918       39.27598  472.0675       42.33478  490.9087       105.2386  395.6662 17.89048 395.0277 44.54523 0.6384888      48.00361 
1 1 1 11  2  12 o 644.6719 26.85913  1269.355       103.5564  1269.355       103.5564  0.000000       0.000000  644.6719 26.85913 ?        ?        ?              ?        
1 1 1 11  2  13 o 290.3555 12.49358  254.8728       20.77277  254.9508       34.79414  254.8297       25.89389  289.9294 20.06631 290.7815 14.88964 -0.8521423     24.98716 
1 1 1 11  2  14 o 450.8309 14.10267  617.8509       38.00973  608.5496       52.88532  627.7893       54.66668  447.3903 19.76525 454.2715 20.12152 -6.881256      28.20533 
1 1 1 11  2  15 o 183.8292 7.961994  101.3655       8.735284  92.92497       11.99826  110.8855       12.74241  175.6968 11.41847 191.9616 11.09918 -16.26485      15.92399 
1 1 1 11  2  16 o 188.3274 10.25820  105.0904       10.99540  114.9434       19.04686  100.1656       13.46576  194.4780 16.37595 182.1768 12.35924 12.30128       20.51640 
1 1 1 11  2  17 o 407.9615 30.66762  573.7461       61.21857  583.6019       69.90838  541.3301       126.7831  430.4631 27.15483 385.4598 54.99662 45.00323       61.33525 
1 1 1 11  2  18 o 272.0519 9.536541  224.3832       15.50058  234.9410       22.54389  214.9164       21.34730  278.0884 13.55500 266.0154 13.41806 12.07297       19.07308 
1 1 1 11  2  19 o 99.46436 9.403686  29.96223       5.577080  33.18106       8.234852  27.23489       7.580129  104.3856 13.19073 94.54308 13.40604 9.842560       18.80737 
1 1 1 11  2  20 o 95.24656 9.368627  27.72825       5.325889  25.45929       7.451501  30.09790       7.615051  91.19791 13.66195 99.29520 12.82325 -8.097290      18.73725 
1 1 1 11  2  21 o 75.09328 11.06499  18.03593       4.804531  19.00283       6.974710  17.16281       6.627820  77.03883 15.67148 73.14774 15.62499 3.891090       22.12997 
1 1 1 11  2  22 o 224.3197 8.285388  152.7778       11.07102  138.3927       14.91043  170.4529       16.52777  212.6421 11.72451 235.9974 11.71011 -23.35529      16.57078 
1 1 1 11  2  23 o 153.9822 8.965662  74.44962       8.073690  64.82700       12.24631  81.84747       10.73770  144.4341 14.17716 163.5303 10.97910 -19.09621      17.93132 
1 1 1 11  2  24 o 170.0445 8.732377  88.98635       8.810414  92.47537       13.42571  86.34736       11.67628  172.6583 13.00180 167.4307 11.66066 5.227631       17.46475 
1 1 1 11  2  25 o 148.3232 14.23737  62.37049       8.929979  58.46575       9.576200  88.40779       24.72834  137.5311 11.64249 159.1153 25.98583 -21.58420      28.47474 
1 1 1 11  2  26 o 141.6552 8.342433  61.51015       6.984135  57.41948       9.089213  67.40732       10.91319  136.2562 11.15382 147.0541 12.40875 -10.79790      16.68487 
1 1 1 11  2  27 o 65.35963 11.26055  14.16132       4.345752  13.09158       5.845017  15.48361       6.498425  62.68702 15.64134 68.03225 16.20336 -5.345226      22.52111 
1 1 1 11  2  28 o 152.4655 8.555054  74.28712       7.595451  79.36894       9.924411  67.10201       11.80082  159.8614 10.38041 145.0697 13.60157 14.79176       17.11011 
1 1 1 11  2  29 o 188.8120 8.780284  114.0239       9.746423  115.0429       12.73403  112.5826       15.14422  190.9947 11.14803 186.6292 13.56816 4.365540       17.56057 
1 1 1 11  2  30 o 100.1381 14.61291  35.78946       7.971131  44.32172       14.35608  31.98659       9.584289  105.5840 23.35414 94.69220 17.57079 10.89178       29.22581 
1 1 1 11  2  31 o 133.5848 13.27248  58.38160       8.831705  86.27841       19.73491  51.39555       9.875822  144.0502 22.90735 123.1194 13.41222 20.93083       26.54495 
1 1 1 11  2  32 o 85.98909 10.23506  26.86112       5.057428  27.48028       6.696284  26.03898       7.716238  89.24977 12.54528 82.72842 16.17533 6.521355       20.47011 
1 1 1 11  3  0  o 97.08823 6.557728  26.98356       3.700749  33.99039       6.192934  23.09165       4.615480  106.4273 9.729644 87.74911 8.794840 18.67823       13.11546 
1 1 1 11  3  1  o 654.2504 15.48643  1100.302       4.296037  1526.233       129.9506  1099.837       4.298387  702.0515 30.95018 606.4494 1.185126 95.60205       30.97286 
1 1 1 11  3  2  o 516.3563 19.00933  817.9847       58.66593  857.2526       83.53588  779.7700       82.40791  528.8101 26.41356 503.9024 27.34489 24.90768       38.01867 
1 1 1 11  3  3  o 365.7023 12.78102  404.2240       27.94341  419.7621       40.00118  389.4148       39.05183  372.5903 17.95126 358.8143 18.19807 13.77597       25.56203 
1 1 1 11  3  4  o 478.9797 18.04396  700.9440       51.68486  699.8589       73.50414  702.0052       72.68951  478.5471 25.68270 479.4122 25.35224 -0.8650818     36.08791 
1 1 1 11  3  5  o 302.1411 11.39046  275.2385       20.57452  272.9207       29.43567  277.4526       28.76931  300.8592 16.35928 303.4229 15.85385 -2.563721      22.78093 
1 1 1 11  3  6  o 554.6133 12.92048  900.0775       41.81450  1059.014       68.86032  807.2388       52.62855  591.8403 19.45442 517.3864 17.00827 74.45386       25.84097 
1 1 1 11  3  7  o 203.6945 8.382833  126.8387       9.918870  113.7361       15.55844  135.8106       12.87444  194.5650 13.37073 212.8241 10.11490 -18.25911      16.76567 
1 1 1 11  3  8  o 621.9590 35.36127  1246.501       81.20143  1201.927       241.0300  1252.207       86.24295  600.8641 67.07313 643.0538 22.42487 -42.18970      70.72255 
1 1 1 11  3  9  o 226.3286 16.01107  175.4369       15.01947  127.5572       36.70169  185.0683       16.46094  204.2598 30.04395 248.3974 11.08054 -44.13770      32.02213 
1 1 1 11  3  10 o 312.7343 17.54019  294.7712       32.80621  294.7712       32.80621  0.000000       0.000000  312.7343 17.54019 ?        ?        ?              ?        
1 1 1 11  3  11 o 282.2217 17.94154  234.2454       25.21635  227.8302       28.45317  257.7269       54.43641  274.8674 17.30857 289.5761 31.43261 -14.70871      35.88309 
1 1 1 11  3  12 o 652.0341 23.87026  1304.542       88.75212  1367.857       151.4128  1271.401       109.5441  660.5439 38.32786 643.5242 28.46282 17.01971       47.74051 
1 1 1 11  3  13 o 314.1549 10.87510  297.5438       20.38338  269.9927       28.32947  327.1168       29.35056  299.0047 15.84215 329.3052 14.90292 -30.30048      21.75019 
1 1 1 11  3  14 o 61.10563 12.53669  11.41898       4.847295  13.28843       7.224269  9.888156       6.537314  65.16365 17.96006 57.04761 17.49603 8.116043       25.07339 
1 1 1 11  3  15 o 150.8447 7.155090  68.26507       6.447037  64.61209       8.866954  72.36219       9.390532  146.5741 10.11511 155.1153 10.12254 -8.541122      14.31018 
1 1 1 11  3  16 o 299.0445 7.352522  243.1514       8.839377  234.7811       9.405976  306.4157       25.85898  279.9122 5.618700 318.1769 13.58928 -38.26471      14.70504 
1 1 1 11  3  17 o 192.9070 10.78267  118.9736       11.14705  99.76074       20.05283  127.5654       13.40983  180.2266 18.60417 205.5874 10.90638 -25.36079      21.56535 
1 1 1 11  3  18 o 273.9104 13.96530  228.4778       22.87732  228.4778       22.87732  0.000000       0.000000  273.9104 13.96530 ?        ?        ?              ?        
1 1 1 11  3  19 o 124.1916 10.91220  47.54091       7.534546  46.87002       13.31375  47.85701       9.138781  122.9283 18.10932 125.4550 12.18019 -2.526665      21.82440 
1 1 1 11  3  20 o 191.0145 8.677347  113.1833       9.689633  87.27662       13.83089  138.1550       13.57901  168.7119 13.70749 213.3171 10.64378 -44.60522      17.35469 
1 1 1 11  3  21 o 66.20867 16.62199  14.18955       6.572063  0.000000       0.000000  14.18955       6.572063  ?        ?        66.20867 16.62199 ?              ?        
1 1 1 11  3  22 o 131.4541 12.08712  60.29840       8.173519  39.55164       13.48801  72.33816       10.27499  109.0825 21.43950 153.8257 11.16880 -44.74319      24.17425 
1 1 1 11  3  23 o 91.77966 17.98503  30.39613       6.636751  31.15167       6.841695  18.34874       27.32004  100.7539 11.35417 82.80537 34.13105 17.94857       35.97006 
1 1 1 11  3  24 o 197.9705 20.17002  142.0086       20.02219  146.2575       23.60210  131.1016       37.81480  212.9204 18.53477 183.0205 35.82989 29.89984       40.34003 
1 1 1 11  3  25 o 189.6324 8.092429  111.7735       9.115609  118.8292       12.47231  103.6829       13.35583  196.5258 10.61161 182.7391 12.22061 13.78664       16.18486 
1 1 1 11  3  26 o 139.2094 8.256742  59.41827       6.807891  49.16201       9.125400  72.29149       10.22354  125.6211 12.14628 152.7976 11.18763 -27.17656      16.51348 
1 1 1 11  3  27 f 43.77544 12.12515  4.403340       4.457393  4.714699       7.547675  4.236592       5.523479  46.04688 18.30929 41.50400 15.90118 4.542881       24.25031 
1 1 1 11  3  28 o 78.47006 11.76682  21.40929       5.434009  26.41001       7.334262  15.32334       8.091051  90.91270 13.48918 66.02744 19.28405 24.88526       23.53365 
1 1 1 11  3  29 o 88.23996 9.923176  25.36506       5.046135  20.22715       6.785651  31.72167       7.547637  77.15850 15.24551 99.32143 12.70638 -22.16293      19.84635 
1 1 1 11  3  30 o 51.35770 11.84198  9.424391       4.304274  11.47343       5.651569  6.594240       6.641995  56.71332 15.97878 46.00209 17.48166 10.71123       23.68396 
1 1 1 11  3  31 o 38.02591 11.15764  3.219625       4.160464  2.490907       5.668530  4.070593       6.125584  36.34818 15.30536 39.70365 16.23937 -3.355476      22.31527 
1 1 1 11  3  32 o 40.83320 12.96898  3.485331       5.416987  1.253019       13.91393  3.884131       5.880985  43.78319 20.61324 37.88321 15.74394 5.899975       25.93796 
1 1 1 11  4  0  o 304.2593 13.58559  279.1151       24.58829  270.4632       32.89357  290.0718       37.01664  299.0886 18.38928 309.4300 20.00268 -10.34140      27.17118 
1 1 1 11  4  1  o 107.0643 5.881193  34.74080       3.661342  32.61230       5.812731  36.14071       4.714035  104.2845 9.319964 109.8441 7.175792 -5.559608      11.76239 
1 1 1 11  4  2  o 570.7362 19.46847  977.4550       64.65538  1083.062       106.4375  915.6987       81.39321  593.4269 29.99031 548.0454 24.83278 45.38153       38.93695 
1 1 1 11  4  3  o 96.50325 5.678339  27.84142       3.273297  29.73605       4.749987  26.12803       4.517073  99.62422 7.972255 93.38227 8.088097 6.241951       11.35668 
1 1 1 11  4  4  o 449.9538 14.70488  619.4766       38.08616  588.3103       62.15551  638.2139       48.19373  439.9826 23.62098 459.9250 17.52093 -19.94238      29.40975 
1 1 1 11  4  5  o 104.1358 5.808756  32.57587       3.599770  28.72970       5.073190  36.47603       5.108683  97.91743 8.663130 110.3541 7.740592 -12.43665      11.61751 
1 1 1 11  4  6  o 593.3137 17.37779  1071.677       59.49457  1058.842       97.56619  1079.274       75.06581  589.2532 27.68542 597.3742 21.01113 -8.121033      34.75558 
1 1 1 11  4  7  o 362.6747 22.93353  474.8418       30.47498  316.1279       83.30920  499.3608       32.74446  317.6171 43.85740 407.7324 13.42815 -90.11536      45.86705 
1 1 1 11  4  8  o 479.4224 12.97075  691.8892       36.10513  697.9993       58.65491  688.1617       45.81308  480.6509 20.40461 478.1939 16.01914 2.457001       25.94149 
1 1 1 11  4  9  o 378.9256 20.19420  433.8850       45.76431  433.8850       45.76431  0.000000       0.000000  378.9256 20.19420 ?        ?        ?              ?        
1 1 1 11  4  10 o 295.5386 10.92397  257.6112       18.77007  285.1570       30.98541  241.6435       23.59118  307.5794 16.84433 283.4978 13.91405 24.08157       21.84794 
1 1 1 11  4  11 o 269.6135 10.95609  220.2271       16.42166  215.8462       29.04997  222.2845       19.90764  267.2415 18.17589 271.9856 12.23848 -4.744171      21.91217 
1 1 1 11  4  12 f 283.5068 11.01568  244.6920       18.41957  228.1053       27.91830  257.4776       24.51137  274.6765 16.99500 292.3370 14.01966 -17.66043      22.03136 
1 1 1 11  4  13 o 54.39436 12.24451  8.829140       4.630692  5.257013       7.135088  11.42867       6.086720  48.32648 18.17574 60.46223 16.41203 -12.13576      24.48902 
1 1 1 11  4  14 o 308.1921 7.880335  267.4413       7.372115  264.6162       7.623622  308.1501       28.93969  297.3286 4.287247 319.0556 15.16635 -21.72708      15.76067 
1 1 1 11  4  15 o 136.5718 9.549871  55.25989       7.078509  59.16815       13.34241  53.72900       8.350567  139.5551 15.98610 133.5885 10.45203 5.966644       19.09974 
1 1 1 11  4  16 o 236.1174 11.58666  175.4315       14.87961  156.2743       26.59090  184.1646       17.95364  225.4052 19.72526 246.8296 12.16211 -21.42439      23.17332 
1 1 1 11  4  17 o 399.3554 16.31126  506.9592       36.74556  472.8657       62.03347  525.3882       45.60812  385.6558 26.89552 413.0551 18.46239 -27.39932      32.62252 
1 1 1 11  4  18 o 271.5186 12.75523  234.9541       18.85392  209.8559       33.57733  246.5112       22.78498  258.5872 21.71165 284.4501 13.39356 -25.86298      25.51046 
1 1 1 11  4  19 o 160.7382 13.14066  79.72307       12.45972  75.51495       16.16545  85.88168       19.55623  156.0061 17.32607 165.4703 19.76145 -9.464203      26.28131 
1 1 1 11  4  20 o 184.2408 10.54759  103.7316       10.41043  107.2888       19.82208  102.3767       12.23343  185.1168 17.90429 183.3649 11.15541 1.751877       21.09518 
1 1 1 11  4  21 o 133.5488 9.934781  55.52629       7.005825  54.12087       13.43542  56.05114       8.210413  131.3475 17.10344 135.7501 10.11296 -4.402664      19.86956 
1 1 1 11  4  22 o 150.9706 13.57298  78.16588       9.857981  83.01524       11.44153  64.19383       19.42100  164.5128 11.62889 137.4284 24.52901 27.08432       27.14596 
1 1 1 11  4  23 o 202.3327 8.384393  126.4182       10.07864  123.2781       15.02699  128.9857       13.58808  199.6683 12.58394 204.9972 11.08317 -5.328918      16.76879 
1 1 1 11  4  24 o 191.6733 8.362520  113.9263       9.536468  109.3299       14.03701  117.8663       12.99624  187.7023 12.50428 195.6442 11.10720 -7.941925      16.72504 
1 1 1 11  4  25 o 72.87149 10.73851  17.30863       4.503863  18.18826       6.793742  16.61891       6.015819  74.33336 15.77041 71.40961 14.57932 2.923744       21.47702 
1 1 1 11  4  26 o 259.2712 8.743899  208.8168       13.51504  193.5745       18.25387  227.3100       20.10646  248.9592 12.25971 269.5832 12.47087 -20.62396      17.48780 
1 1 1 11  4  27 o 41.50177 11.12976  3.774137       4.030377  7.255300       5.636849  0.1329685      5.764937  48.11765 16.37359 34.88589 15.07952 13.23176       22.25952 
1 1 1 11  4  28 o 72.51691 11.62908  17.51780       4.910535  22.42210       7.604295  14.00988       6.431257  81.27153 16.21333 63.76228 16.67542 17.50925       23.25815 
1 1 1 11  4  29 f 75.06203 10.60941  19.09442       4.663152  13.84455       6.434834  24.90042       6.767091  62.51823 16.83505 87.60583 12.91584 -25.08761      21.21881 
1 1 1 11  4  30 o 36.85672 11.74993  -0.1495183E-02 4.870354  -2.158360      9.986600  0.6715789      5.578759  39.79670 18.29664 33.91674 14.74708 5.879963       23.49986 
1 1 1 11  4  31 o 52.97678 17.44652  10.99605       6.406352  0.000000       0.000000  10.99605       6.406352  ?        ?        52.97678 17.44652 ?              ?        
1 1 1 11  4  32 o 39.07594 11.04242  4.932026       3.941892  3.509384       5.609059  6.320313       5.540920  36.53514 15.29566 41.61673 15.93057 -5.081585      22.08484 
1 1 1 11  5  0  o 417.2830 14.87380  523.9153       36.61586  545.9313       57.14264  508.5781       47.69402  424.3069 22.51821 410.2592 19.43835 14.04776       29.74759 
1 1 1 11  5  1  f 289.1946 10.89539  245.4714       18.59257  292.8437       29.34468  213.6999       24.03175  311.8872 15.73206 266.5020 15.07782 45.38516       21.79078 
1 1 1 11  5  2  o 378.4484 12.31815  431.2088       27.52199  434.8799       42.53627  428.5652       36.09586  379.5963 18.73661 377.3004 15.99645 2.295837       24.63630 
1 1 1 11  5  3  o 141.4717 8.159924  59.11768       6.844751  67.56943       10.55534  52.98475       8.991513  150.0515 11.76212 132.8919 11.31326 17.15953       16.31985 
1 1 1 11  5  4  o 183.5859 11.92374  103.5190       11.31160  105.6093       13.12162  97.47118       22.31924  187.6051 11.69490 179.5667 20.78296 8.038483       23.84748 
1 1 1 11  5  5  o 159.0806 9.637449  79.67909       7.560824  69.54350       15.63446  82.77309       8.638089  151.9425 17.20510 166.2186 8.689440 -14.27606      19.27490 
1 1 1 11  5  6  o 132.6491 9.201761  55.43415       6.234540  47.79491       12.22125  58.12159       7.248690  126.0138 16.21628 139.2844 8.701835 -13.27052      18.40352 
1 1 1 11  5  7  o 450.4620 26.88658  633.2119       55.72754  635.8397       61.76054  621.6983       129.2758  458.1733 22.53902 442.7507 48.82157 15.42258       53.77316 
1 1 1 11  5  8  o 369.0659 1.542003  407.3351       3.403576  407.3351       3.403576  0.000000       0.000000  369.0659 1.542003 ?        ?        ?              ?        
1 1 1 11  5  9  o 220.8979 7.048716  146.0090       8.298121  145.6071       9.728042  147.0827       15.90002  220.4875 7.377261 221.3084 12.01306 -0.8208923     14.09743 
1 1 1 11  5  10 o 255.4701 11.44181  198.9192       16.73458  189.6607       27.69310  204.2448       21.00311  250.3950 18.49267 260.5451 13.47890 -10.15015      22.88361 
1 1 1 11  5  11 f 68.51319 12.24647  17.82660       5.958834  -8.261187      13.01676  24.74311       6.702363  46.33521 21.14724 90.69117 12.35710 -44.35596      24.49294 
1 1 1 11  5  12 o 157.4449 7.992518  74.91645       7.478708  65.66547       10.61989  84.01773       10.53362  147.6961 12.02277 167.1937 10.53444 -19.49757      15.98504 
1 1 1 11  5  13 o 89.30093 11.02623  24.60835       5.732035  23.73029       8.435223  25.36168       7.813118  87.00541 16.81929 91.59646 14.26262 -4.591049      22.05246 
1 1 1 11  5  14 o 181.3535 8.400548  97.90084       9.049104  87.68050       11.98607  111.4474       13.79938  170.5084 11.75398 192.1985 12.00503 -21.69005      16.80110 
1 1 1 11  5  15 o 428.6431 13.68683  563.7520       34.92258  569.3782       52.05475  559.1473       47.09311  430.0609 20.23877 427.2253 18.43122 2.835602       27.37367 
1 1 1 11  5  16 o 150.5560 7.427601  62.97269       6.180287  83.00842       11.72549  55.26522       7.272509  165.6281 11.83725 135.4838 8.975334 30.14436       14.85520 
1 1 1 11  5  17 o 154.4515 8.585329  69.82355       7.467372  80.03732       13.34465  65.16736       9.010102  162.0576 13.76865 146.8455 10.25942 15.21216       17.17066 
1 1 1 11  5  18 o 259.9492 14.65237  207.2685       22.77942  0.000000       0.000000  207.2685       22.77942  ?        ?        259.9492 14.65237 ?              ?        
1 1 1 11  5  19 o 45.33083 11.19644  5.887939       4.236838  -21.53043      12.45677  9.474739       4.505449  36.13419 17.63288 54.52747 13.80299 -18.39328      22.39288 
1 1 1 11  5  20 o 118.7980 13.18134  45.37076       9.008595  42.99657       13.69935  47.17963       11.95767  114.5722 20.75713 123.0239 16.25215 -8.451775      26.36268 
1 1 1 11  5  21 o 92.37883 10.44880  25.70958       5.420660  16.89749       6.979877  39.10131       8.604515  72.06667 16.54424 112.6910 12.76706 -40.62431      20.89760 
1 1 1 11  5  22 o 116.5005 9.442999  45.09592       6.032644  32.43255       9.826743  52.75487       7.642224  101.4466 16.19667 131.5545 9.713322 -30.10792      18.88600 
1 1 1 11  5  23 o 111.1150 7.847671  36.96512       5.103837  42.83907       8.309450  33.40654       6.467642  117.8174 11.79279 104.4126 10.35731 13.40479       15.69534 
1 1 1 11  5  24 o 151.0088 8.315736  71.07400       7.411765  67.27590       11.24145  73.99474       9.857927  146.9427 12.79170 155.0750 10.62912 -8.132339      16.63147 
1 1 1 11  5  25 o 223.4074 9.081470  155.6645       12.09625  162.8184       17.96468  149.7310       16.36093  227.8187 13.18511 218.9960 12.49181 8.822678       18.16294 
1 1 1 11  5  26 o 34.09415 10.20561  -0.2643426     3.710410  3.481718       5.600206  -3.195407      4.953696  40.19855 15.83832 27.98975 12.87498 12.20880       20.41122 
1 1 1 11  5  27 o 59.48921 11.59594  11.76117       4.208449  13.78840       6.605393  10.37598       5.460115  63.43835 17.04571 55.54006 15.72601 7.898293       23.19189 
1 1 1 11  5  28 o 39.10345 11.74017  2.288177       4.395256  -5.921739      10.30147  4.115337       4.859800  38.81698 18.09996 39.38993 14.95719 -0.5729561     23.48033 
1 1 1 11  5  29 o 38.76241 11.47387  1.933260       4.046592  5.525314       7.706873  0.5660302      4.754748  45.60698 18.37531 31.91785 13.74580 13.68913       22.94775 
1 1 1 11  5  30 o 49.18549 11.19212  7.737963       3.744585  13.24706       6.273107  4.688292       4.667337  59.28477 16.88057 39.08620 14.70035 20.19857       22.38423 
1 1 1 11  5  31 o 51.11917 12.91795  10.79613       5.056605  11.99395       6.514180  8.980142       8.020877  54.28719 17.57717 47.95116 18.93506 6.336025       25.83589 
1 1 1 11  6  0  o 204.3825 12.25410  125.3769       14.97860  125.3769       14.97860  0.000000       0.000000  204.3825 12.25410 ?        ?        ?              ?        
1 1 1 11  6  1  o 470.6786 15.95907  667.3595       44.24883  690.6582       69.31310  651.3325       57.48746  477.1118 24.29120 464.2455 20.70519 12.86630       31.91813 
1 1 1 11  6  2  o 202.6496 9.135394  124.2789       10.98428  111.3557       15.97442  135.8693       15.12831  192.5139 13.87448 212.7853 11.88783 -20.27133      18.27079 
1 1 1 11  6  3  o 461.7647 26.31659  794.6511       46.43598  487.3704       117.5097  851.5149       50.55031  391.5781 50.17749 531.9514 15.88933 -140.3733      52.63317 
1 1 1 11  6  4  o 247.0313 15.34863  183.4361       17.68708  186.6282       40.94386  182.7038       19.61132  247.4332 27.66843 246.6295 13.29583 0.8037109      30.69725 
1 1 1 11  6  5  o 289.4546 11.40310  251.3894       19.74011  251.3894       19.74011  0.000000       0.000000  289.4546 11.40310 ?        ?        ?              ?        
1 1 1 11  6  6  o 337.6996 16.80538  343.6551       33.94104  343.6551       33.94104  0.000000       0.000000  337.6996 16.80538 ?        ?        ?              ?        
1 1 1 11  6  7  f 237.4037 8.746315  169.2943       12.41565  169.0042       17.37603  169.5968       17.74658  237.2063 12.24836 237.6010 12.48879 -0.3946533     17.49263 
1 1 1 11  6  8  o 248.9950 9.226487  183.8903       13.64420  163.5027       18.07722  210.8807       20.79951  233.1854 12.96236 264.8046 13.13353 -31.61919      18.45297 
1 1 1 11  6  9  o 276.3004 10.25441  230.1229       16.92752  229.2560       24.47325  230.9180       23.43851  275.7504 14.83984 276.8503 14.15594 -1.099884      20.50881 
1 1 1 11  6  10 o 391.7448 11.40225  464.1174       26.66700  465.8290       36.68256  462.1988       38.83509  392.6437 15.62121 390.8460 16.61393 1.797729       22.80449 
1 1 1 11  6  11 o 59.59186 11.26497  10.70444       4.086777  8.334305       5.325008  14.10119       6.374768  52.25603 15.74150 66.92768 16.11840 -14.67165      22.52993 
1 1 1 11  6  12 o 223.0598 8.983608  150.6388       11.86436  177.8522       16.98778  124.7249       16.57724  242.9478 11.69169 203.1717 13.64277 39.77602       17.96722 
1 1 1 11  6  13 o 123.9278 9.333101  49.33798       6.265098  39.01112       10.87725  54.46483       7.664081  113.2873 16.05430 134.5682 9.522944 -21.28091      18.66620 
1 1 1 11  6  14 o 433.8984 13.04957  575.5739       33.72551  593.5089       50.31132  560.9383       45.44865  439.6219 19.13551 428.1749 17.74817 11.44693       26.09914 
1 1 1 11  6  15 o 221.3085 8.679496  144.7035       11.30473  169.0807       18.06017  128.9991       14.49575  236.1354 12.78835 206.4816 11.73851 29.65382       17.35899 
1 1 1 11  6  16 o 176.8096 12.44211  94.94552       13.15668  0.000000       0.000000  94.94552       13.15668  ?        ?        176.8096 12.44211 ?              ?        
1 1 1 11  6  17 o 172.0190 9.763691  89.48888       10.04469  0.000000       0.000000  89.48888       10.04469  ?        ?        172.0190 9.763691 ?              ?        
1 1 1 11  6  18 o 91.62044 10.60238  26.30863       5.624299  22.07383       7.857373  30.75825       8.054198  83.06580 16.39850 100.1751 13.44362 -17.10928      21.20476 
1 1 1 11  6  19 o 164.9359 14.17338  83.92818       13.98089  83.92818       13.98089  0.000000       0.000000  164.9359 14.17338 ?        ?        ?              ?        
1 1 1 11  6  20 o 59.21816 11.97926  11.56177       5.267679  0.6942654E-03  8.664157  18.34130       6.634787  42.88305 18.51144 75.55327 15.20977 -32.67022      23.95852 
1 1 1 11  6  21 o 252.2341 17.32168  225.2801       20.46156  235.8834       23.20973  188.2907       43.34998  275.4426 14.08941 229.0257 31.64888 46.41685       34.64337 
1 1 1 11  6  22 o 78.50146 11.62078  19.68263       4.766695  20.28876       9.410224  19.47342       5.528436  77.50001 20.12411 79.50291 11.62714 -2.002907      23.24157 
1 1 1 11  6  23 o 77.37391 11.76430  20.55662       4.563024  17.17511       9.640429  21.53292       5.180017  70.99810 21.13386 83.74972 10.34193 -12.75162      23.52861 
1 1 1 11  6  24 o 114.7740 7.572466  40.25147       5.072537  42.36341       8.196478  38.94051       6.457758  116.8420 11.72957 112.7060 9.580506 4.135963       15.14493 
1 1 1 11  6  25 o 67.83404 11.86933  16.85635       4.599353  10.12090       9.275865  19.05219       5.296272  57.34612 20.87294 78.32196 11.30682 -20.97585      23.73866 
1 1 1 11  6  26 o 58.20508 10.10294  12.26971       3.947342  3.355855       6.541092  17.37519       4.950346  41.75779 16.89197 74.65237 11.08781 -32.89459      20.20589 
1 1 1 11  6  27 o 174.7236 8.448795  96.93862       8.803391  91.06145       12.63026  102.4916       12.27700  169.1081 12.48825 180.3392 11.38298 -11.23116      16.89759 
1 1 1 11  6  28 o 130.9763 9.000158  53.59089       6.643588  61.86170       11.81634  49.76790       8.033595  136.6200 14.46179 125.3326 10.71765 11.28739       18.00032 
1 1 1 11  6  29 o 79.93513 11.43544  22.75402       5.224140  21.82413       6.850354  24.04649       8.076152  78.81151 15.08318 81.05876 17.19227 -2.247253      22.87087 
1 1 1 11  6  30 o 116.1592 12.34234  49.68673       7.738447  47.21017       9.344790  55.09116       13.80445  116.8166 13.37576 115.5018 20.74662 1.314789       24.68468 
1 1 1 11  6  31 o 58.71711 11.04563  13.33783       3.864427  14.64113       6.281755  12.54427       4.901704  59.82564 16.84276 57.60859 14.29494 2.217052       22.09126 
1 1 1 11  7  0  o 311.7912 10.70112  292.0965       19.88237  327.7856       28.71831  259.2433       27.55367  330.1299 14.54547 293.4525 15.69984 36.67737       21.40223 
1 1 1 11  7  1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 11  7  2  o 129.9143 11.84760  50.66885       9.205206  0.000000       0.000000  50.66885       9.205206  ?        ?        129.9143 11.84760 ?              ?        
1 1 1 11  7  3  o 212.1046 11.75556  135.0703       14.91213  135.0703       14.91213  0.000000       0.000000  212.1046 11.75556 ?        ?        ?              ?        
1 1 1 11  7  4  o 435.0049 19.68411  572.5688       51.21017  572.5688       51.21017  0.000000       0.000000  435.0049 19.68411 ?        ?        ?              ?        
1 1 1 11  7  5  o 430.7842 13.66896  561.5956       35.17215  600.1029       50.24046  524.5826       49.25601  445.3886 18.86115 416.1799 19.78936 29.20871       27.33792 
1 1 1 11  7  6  o 158.2774 8.585768  75.07764       8.103633  78.17553       12.01426  72.49184       10.97646  161.2420 12.45870 155.3128 11.81704 5.929153       17.17154 
1 1 1 11  7  7  o 205.4368 8.758187  126.7498       10.67351  105.9764       14.71299  149.8275       15.50758  187.6235 13.11196 223.2502 11.61465 -35.62669      17.51637 
1 1 1 11  7  8  o 90.46198 10.70448  25.83311       5.479585  21.38661       8.375689  29.16035       7.245254  82.49811 17.51710 98.42585 12.30830 -15.92774      21.40895 
1 1 1 11  7  9  o 247.5518 9.776412  185.1835       14.44671  180.5232       20.92455  189.4284       19.97032  244.4909 14.31025 250.6127 13.32403 -6.121811      19.55282 
1 1 1 11  7  10 o 340.2729 11.44209  353.6985       23.03109  331.2581       34.56061  371.6248       30.88947  330.0859 17.50685 350.4598 14.73757 -20.37390      22.88418 
1 1 1 11  7  11 f 93.02414 10.35710  26.32191       5.538276  20.40356       7.458936  33.59384       8.268015  80.60725 16.03660 105.4410 13.11129 -24.83377      20.71421 
1 1 1 11  7  12 o 65.75397 11.69863  12.06931       4.061166  17.30131       8.442305  10.49405       4.632367  73.77505 19.01427 57.73287 13.63412 16.04218       23.39725 
1 1 1 11  7  13 o 55.78802 11.10998  10.12710       3.641710  7.265954       7.277124  11.08302       4.206297  52.10704 18.54817 59.46899 12.23489 -7.361942      22.21997 
1 1 1 11  7  14 o 52.68085 13.15267  7.610341       5.102584  6.937677       8.156754  8.042819       6.540335  52.78875 19.51570 52.57296 17.63827 0.2157936      26.30535 
1 1 1 11  7  15 o 225.3067 11.22392  153.8139       15.12393  0.000000       0.000000  153.8139       15.12393  ?        ?        225.3067 11.22392 ?              ?        
1 1 1 11  7  16 o 129.7718 10.46625  52.22571       8.023883  60.06203       11.19408  43.94463       11.50737  140.2021 13.35020 119.3416 16.12271 20.86054       20.93250 
1 1 1 11  7  17 o 94.97636 11.10144  28.97626       5.968029  20.71682       8.493784  37.03003       8.387357  79.92252 18.18000 110.0302 12.74579 -30.10769      22.20288 
1 1 1 11  7  18 o 138.8723 9.658988  60.54451       7.513773  55.81948       12.84388  63.00296       9.264513  133.9140 16.03703 143.8305 10.77024 -9.916550      19.31798 
1 1 1 11  7  19 o 80.55237 11.38908  20.83659       5.289945  23.66188       7.731681  18.35002       7.253425  85.93035 15.61999 75.17439 16.57892 10.75596       22.77816 
1 1 1 11  7  20 o 176.9314 8.293241  96.00800       8.766512  102.1424       12.67839  90.38825       12.13490  182.3793 11.62364 171.4835 11.83226 10.89575       16.58648 
1 1 1 11  7  21 o 133.2464 8.080812  54.94694       6.228735  53.31107       10.09090  55.95389       7.916972  131.1320 12.86693 135.3607 9.779583 -4.228622      16.16162 
1 1 1 11  7  22 o 236.0254 16.52912  190.5991       16.43340  191.9345       17.93067  183.5903       41.07919  248.9419 12.04349 223.1089 30.78639 25.83299       33.05824 
1 1 1 11  7  23 o 54.51672 9.443173  10.74803       3.856381  -2.317418      6.800368  16.94135       4.682006  34.87278 15.66073 74.16067 10.55631 -39.28789      18.88635 
1 1 1 11  7  24 o 113.3943 9.766408  40.97102       6.436042  52.76477       9.252725  29.91590       8.958292  130.1425 11.88787 96.64602 15.49869 33.49647       19.53282 
1 1 1 11  7  25 o 131.7783 10.84513  53.97467       8.547220  0.000000       0.000000  53.97467       8.547220  ?        ?        131.7783 10.84513 ?              ?        
1 1 1 11  7  26 o 124.6675 11.58144  46.80587       7.412654  61.21584       15.73180  42.69357       8.404064  133.1639 19.75357 116.1711 12.09609 16.99284       23.16288 
1 1 1 11  7  27 o 157.1346 15.53761  85.21879       13.99319  70.96145       17.06772  114.4521       24.43968  140.6114 20.29591 173.6577 23.53180 -33.04628      31.07522 
1 1 1 11  7  28 o 135.6512 12.17863  60.06630       9.880261  60.06630       9.880261  0.000000       0.000000  135.6512 12.17863 ?        ?        ?              ?        
1 1 1 11  7  29 o 72.91730 12.38256  22.03946       5.050564  16.17832       10.26758  23.91028       5.800879  60.76475 21.98433 85.06985 11.40176 -24.30510      24.76512 
1 1 1 11  7  30 o 48.45342 11.67489  9.098997       4.047217  10.92783       6.091331  7.653533       5.415372  51.98962 17.00689 44.91722 15.99931 7.072403       23.34978 
1 1 1 11  8  0  o 362.8095 16.74109  397.7150       36.32525  0.000000       0.000000  397.7150       36.32525  ?        ?        362.8095 16.74109 ?              ?        
1 1 1 11  8  1  o 65.15962 16.35344  13.32222       6.362849  13.32222       6.362849  0.000000       0.000000  65.15962 16.35344 ?        ?        ?              ?        
1 1 1 11  8  2  o 358.7255 17.06891  389.1253       36.61967  389.1253       36.61967  0.000000       0.000000  358.7255 17.06891 ?        ?        ?              ?        
1 1 1 11  8  3  o 228.7060 8.902529  157.5710       12.14009  159.6717       16.60063  155.1561       17.79934  230.4072 12.04709 227.0048 13.11060 3.402374       17.80506 
1 1 1 11  8  4  o 271.9155 9.825649  223.8704       15.88862  249.3028       22.36511  197.9557       22.57618  287.7130 12.99766 256.1179 14.73887 31.59506       19.65130 
1 1 1 11  8  5  o 116.1588 7.571888  41.10365       5.104402  43.04861       6.566628  38.13419       8.113822  119.7573 9.168410 112.5602 12.05297 7.197090       15.14378 
1 1 1 11  8  6  o 83.56197 8.767236  22.47829       3.834890  24.27910       4.645684  18.62674       6.794144  89.94520 8.636253 77.17873 15.26017 12.76646       17.53447 
1 1 1 11  8  7  o 256.2776 8.838752  197.4329       13.52331  188.7253       18.46650  207.5033       19.85903  250.2279 12.33964 262.3273 12.65809 -12.09947      17.67750 
1 1 1 11  8  8  o 133.3217 7.841392  54.49184       6.105649  59.09994       8.040590  48.21591       9.383512  140.2168 9.588297 126.4266 12.41025 13.79018       15.68278 
1 1 1 11  8  9  o 265.4252 7.953690  209.7642       12.54185  181.3342       16.77819  245.7677       18.88119  245.2533 11.43889 285.5971 11.05425 -40.34378      15.90738 
1 1 1 11  8  10 o 120.3640 9.000071  44.59091       6.233155  40.71175       10.06385  47.00508       7.939249  115.8391 14.52655 124.8889 10.62941 -9.049805      18.00014 
1 1 1 11  8  11 o 62.55639 10.39087  10.92466       3.528857  8.880504       4.133563  16.41846       6.776472  53.10732 13.09661 72.00546 16.13565 -18.89814      20.78173 
1 1 1 11  8  12 o 188.2884 8.414694  103.9438       9.308688  82.28631       12.07568  135.6599       14.61329  164.8089 12.25137 211.7679 11.53830 -46.95895      16.82939 
1 1 1 11  8  13 o 285.5175 18.76553  251.3551       23.98211  275.6292       58.74465  246.5005       26.27102  287.2984 34.18919 283.7365 15.48159 3.561951       37.53106 
1 1 1 11  8  14 o 220.1929 13.96592  148.2156       18.39159  148.2156       18.39159  0.000000       0.000000  220.1929 13.96592 ?        ?        ?              ?        
1 1 1 11  8  15 o 80.62251 10.56875  20.55821       4.905485  19.60286       6.795294  21.59788       7.088818  78.60876 15.00141 82.63625 14.89132 -4.027496      21.13749 
1 1 1 11  8  16 o 167.5205 7.877931  84.49806       7.834644  93.28273       12.00051  77.97243       10.34305  174.9336 11.47044 160.1073 10.80167 14.82628       15.75586 
1 1 1 11  8  17 o 52.62041 11.81379  8.382463       4.200722  6.557891       5.666486  10.60859       6.259052  47.61653 16.41079 57.62429 16.99849 -10.00777      23.62758 
1 1 1 11  8  18 o 225.8305 8.982354  157.4318       12.08526  142.8274       17.16246  171.7960       17.02069  215.0788 13.34245 236.5822 12.02953 -21.50340      17.96471 
1 1 1 11  8  19 o 138.3958 7.892417  58.64748       6.429569  59.14669       10.03034  58.29929       8.376951  138.5959 12.10094 138.1957 10.13550 0.4001923      15.78483 
1 1 1 11  8  20 o 60.08636 9.474723  14.92605       3.760728  -1.233657      7.398801  20.55542       4.366914  37.98849 16.73752 82.18423 8.884640 -44.19574      18.94945 
1 1 1 11  8  21 o 150.2828 8.512117  71.70719       7.423610  60.21066       11.34322  80.32037       9.818261  138.7240 13.67221 161.8417 10.14373 -23.11775      17.02423 
1 1 1 11  8  22 o 162.2556 9.261421  85.10229       8.575247  70.97176       13.60877  94.40778       11.04357  149.4431 15.22638 175.0681 10.54766 -25.62497      18.52284 
1 1 1 11  8  23 o 73.87321 12.10788  16.92449       4.826422  22.08741       9.217851  14.97446       5.665032  80.16620 19.42910 67.58024 14.45381 12.58596       24.21575 
1 1 1 11  8  24 o 214.1613 11.37213  143.0365       14.56562  0.000000       0.000000  143.0365       14.56562  ?        ?        214.1613 11.37213 ?              ?        
1 1 1 11  8  25 o 95.84972 9.996784  28.53887       5.730565  0.000000       0.000000  28.53887       5.730565  ?        ?        95.84972 9.996784 ?              ?        
1 1 1 11  8  26 o 66.40289 19.53927  16.08720       8.279110  16.08720       8.279110  0.000000       0.000000  66.40289 19.53927 ?        ?        ?              ?        
1 1 1 11  8  27 o 90.43921 12.22573  29.60072       6.388037  36.94737       8.945671  21.95641       9.125098  105.0264 14.24191 75.85201 19.87567 29.17439       24.45147 
1 1 1 11  8  28 o 120.6383 11.36294  54.16874       6.550770  46.60095       12.83152  56.83644       7.618371  107.9981 20.61831 133.2785 9.557748 -25.28042      22.72587 
1 1 1 11  8  29 o 95.78183 11.11327  33.92490       5.925823  21.37863       8.018764  49.02046       8.795788  72.07067 18.50764 119.4930 12.30796 -47.42232      22.22653 
1 1 1 11  9  0  o 270.0714 14.36805  220.4376       23.20721  220.4376       23.20721  0.000000       0.000000  270.0714 14.36805 ?        ?        ?              ?        
1 1 1 11  9  1  f 439.0477 19.62747  588.0248       51.53737  0.000000       0.000000  588.0248       51.53737  ?        ?        439.0477 19.62747 ?              ?        
1 1 1 11  9  2  o 176.1661 8.615202  93.68951       9.043973  91.61536       13.28433  95.48135       12.34724  174.2804 12.74514 178.0517 11.59518 -3.771271      17.23040 
1 1 1 11  9  3  o 185.2552 12.71654  103.5430       14.08918  103.5430       14.08918  0.000000       0.000000  185.2552 12.71654 ?        ?        ?              ?        
1 1 1 11  9  4  o 35.82143 9.627162  1.341995       2.461770  0.1453454      2.764610  5.923920       5.409715  25.24796 10.66306 46.39490 16.03209 -21.14694      19.25432 
1 1 1 11  9  5  o 30.59793 9.322806  -0.1389702     2.951515  0.5396085      3.562563  -1.624092      5.270398  29.34825 12.23006 31.84760 14.07425 -2.499357      18.64561 
1 1 1 11  9  6  o 140.4789 7.779253  59.50604       6.457270  59.69890       8.508195  59.24405       9.916683  140.8327 10.10154 140.1251 11.83326 0.7076111      15.55851 
1 1 1 11  9  7  o 246.6167 9.097858  184.3895       13.36980  190.1545       18.32635  177.8302       19.54826  250.8850 12.21391 242.3484 13.48720 8.536591       18.19572 
1 1 1 11  9  8  o 60.37388 10.17161  11.53413       3.350838  11.74121       3.944262  10.99706       6.352153  61.45175 11.14243 59.29601 17.02036 2.155739       20.34322 
1 1 1 11  9  9  o 144.8634 7.696033  63.82720       6.599590  73.80011       9.298471  53.70375       9.368382  156.4665 9.936739 133.2602 11.75487 23.20628       15.39207 
1 1 1 11  9  10 o 118.5243 7.797522  40.75465       5.409994  34.04268       6.855558  51.83412       8.807999  106.1382 10.80003 130.9105 11.25010 -24.77235      15.59504 
1 1 1 11  9  11 o 152.6409 11.02598  65.67356       8.915510  84.14570       18.12075  59.77390       10.24074  164.9530 18.36833 140.3288 12.20220 24.62418       22.05197 
1 1 1 11  9  12 o 143.4223 10.63489  62.30151       9.122128  62.30151       9.122128  0.000000       0.000000  143.4223 10.63489 ?        ?        ?              ?        
1 1 1 11  9  13 o 138.8439 9.297076  58.28310       7.720042  58.28310       7.720042  0.000000       0.000000  138.8439 9.297076 ?        ?        ?              ?        
1 1 1 11  9  14 o 210.7397 8.173151  135.4604       10.25671  136.7750       13.91832  133.8980       15.17313  212.0538 10.97474 209.4257 12.11432 2.628113       16.34630 
1 1 1 11  9  15 o 66.97990 11.29264  14.03141       4.525732  9.635550       6.009945  19.78929       6.878282  55.23325 16.74238 78.72655 15.15875 -23.49330      22.58528 
1 1 1 11  9  16 o 75.66764 11.12036  18.33761       4.865956  15.77604       6.647121  21.29526       7.142560  69.74340 16.23937 81.59188 15.19646 -11.84848      22.24071 
1 1 1 11  9  17 o 180.3468 8.857287  99.66716       9.504591  86.56261       12.99008  114.7661       13.94355  167.4632 12.97018 193.2305 12.06568 -25.76723      17.71457 
1 1 1 11  9  18 o 67.74560 11.42729  14.76020       4.696717  9.350926       6.386699  21.13069       6.930953  54.40213 17.38244 81.08907 14.83854 -26.68693      22.85457 
1 1 1 11  9  19 o 37.87505 11.42399  0.7164993      4.453876  0.5202060E-02  7.306642  1.137066       5.618361  39.26734 16.97497 36.48277 15.29315 2.784573       22.84797 
1 1 1 11  9  20 o 198.1248 8.368081  122.4309       9.802889  102.4038       13.91125  142.1848       13.81600  181.3147 12.82883 214.9348 10.74803 -33.62019      16.73616 
1 1 1 11  9  21 o 42.00225 11.25122  4.192882       4.154443  -3.880278      8.037041  7.136559       4.853103  36.48835 16.63909 47.51616 15.14928 -11.02780      22.50245 
1 1 1 11  9  22 f 145.8035 10.14465  65.52899       8.846088  0.000000       0.000000  65.52899       8.846088  ?        ?        145.8035 10.14465 ?              ?        
1 1 1 11  9  23 o 108.4344 15.42318  35.78910       7.835166  51.87246       18.66518  32.34884       8.632569  116.2858 27.30493 100.5829 14.35058 15.70287       30.84637 
1 1 1 11  9  24 o 75.45628 20.79072  20.61781       9.682604  20.61781       9.682604  0.000000       0.000000  75.45628 20.79072 ?        ?        ?              ?        
1 1 1 11  9  25 o 178.5765 8.837625  102.5714       9.349619  101.0503       14.13132  103.7558       12.46889  176.4903 13.38799 180.6627 11.54019 -4.172394      17.67525 
1 1 1 11  9  26 f 72.98669 12.13436  19.85081       4.916480  16.78938       9.397589  21.00448       5.768945  65.50008 21.10192 80.47330 11.98666 -14.97322      24.26873 
1 1 1 11  9  27 o 66.22476 11.39571  17.23713       4.656557  11.12591       7.756703  20.68056       5.822481  53.70856 19.14626 78.74095 12.36406 -25.03239      22.79143 
1 1 1 11  9  28 o 94.42030 12.70932  35.49567       6.208040  33.44761       11.63877  36.31007       7.339259  85.40122 22.48022 103.4394 11.86370 -18.03816      25.41864 
1 1 1 11  9  29 f 47.10768 11.79824  8.958222       4.331573  5.768298       6.160779  12.07666       6.091351  40.61377 16.40603 53.60159 16.95984 -12.98782      23.59648 
1 1 1 11  10 0  o 201.6452 8.899726  123.7385       10.66056  112.7818       15.51795  133.5310       14.67035  192.9800 13.44546 210.3104 11.66362 -17.33044      17.79945 
1 1 1 11  10 1  o 230.7786 9.436432  162.5767       12.91553  144.3637       18.72927  179.0906       17.83422  218.1277 14.35700 243.4295 12.24996 -25.30177      18.87286 
1 1 1 11  10 2  o 141.7369 8.480274  60.51413       7.167747  63.02287       10.62512  58.41893       9.710025  144.3861 12.30445 139.0876 11.67308 5.298492       16.96055 
1 1 1 11  10 3  o 140.2096 8.749702  60.46309       7.209975  50.99860       10.62542  68.53980       9.815555  129.6887 13.69928 150.7306 10.88848 -21.04184      17.49940 
1 1 1 11  10 4  o 278.3286 14.77881  235.5764       24.60047  235.5764       24.60047  0.000000       0.000000  278.3286 14.77881 ?        ?        ?              ?        
1 1 1 11  10 5  o 81.52478 8.487116  19.74023       3.914605  19.00982       4.772673  21.24179       6.843005  79.40447 10.05010 83.64508 13.67918 -4.240608      16.97423 
1 1 1 11  10 6  o 485.8667 14.27860  730.6833       41.42289  727.3606       56.93903  734.4188       60.37331  485.1550 19.62381 486.5784 20.74655 -1.423370      28.55719 
1 1 1 11  10 7  o 59.24100 10.43978  10.32259       3.343439  9.412292       3.881600  12.93968       6.581542  54.67701 12.18208 63.80499 16.95738 -9.127979      20.87956 
1 1 1 11  10 8  o 208.6993 13.62914  136.9592       13.96101  131.6732       29.59711  138.4720       15.83315  203.8599 24.27567 213.5387 12.39779 -9.678741      27.25827 
1 1 1 11  10 9  o 57.39443 11.04681  10.48893       3.788375  10.84096       4.686729  9.825353       6.434676  58.47500 13.64989 56.31385 17.37265 2.161148       22.09363 
1 1 1 11  10 10 o 154.9004 10.43669  72.69487       9.668558  72.69487       9.668558  0.000000       0.000000  154.9004 10.43669 ?        ?        ?              ?        
1 1 1 11  10 11 o 212.5844 12.77290  138.0640       16.23930  138.0640       16.23930  0.000000       0.000000  212.5844 12.77290 ?        ?        ?              ?        
1 1 1 11  10 12 o 192.9219 8.478221  113.8759       9.743261  125.5896       13.79912  102.2301       13.75907  203.0390 11.36386 182.8048 12.58506 20.23424       16.95644 
1 1 1 11  10 13 o 75.95030 9.481606  18.25899       3.907605  18.66205       4.759799  17.42577       6.843614  78.36073 10.15649 73.53988 16.01402 4.820854       18.96321 
1 1 1 11  10 14 o 127.9611 7.372563  49.74110       5.629222  47.91409       7.656274  51.89088       8.305096  125.4605 10.20385 130.4617 10.64425 -5.001251      14.74513 
1 1 1 11  10 15 f 127.5375 7.860199  49.75494       5.902611  49.68631       7.703798  49.85249       9.185397  127.6864 10.08821 127.3886 12.05649 0.2977676      15.72040 
1 1 1 11  10 16 o 123.5540 8.187717  47.26107       5.966974  49.44792       7.933426  44.41256       9.054399  127.1820 10.43011 119.9259 12.62410 7.256134       16.37543 
1 1 1 11  10 17 o 151.5010 8.334003  70.77132       7.550435  70.41258       10.73637  71.12234       10.62043  151.0838 11.88210 151.9182 11.68923 -0.8344269     16.66801 
1 1 1 11  10 18 o 93.42875 10.56654  29.93189       5.339198  19.71633       8.265334  37.24727       6.994350  76.75095 18.26991 110.1066 10.62155 -33.35561      21.13308 
1 1 1 11  10 19 o 140.3752 9.549865  60.13753       7.906036  75.62175       12.31034  49.26760       10.31427  155.4791 13.23889 125.2713 13.76705 30.20782       19.09973 
1 1 1 11  10 20 o 79.90645 15.26911  26.58278       6.800563  1.965113       21.13892  29.42474       7.182386  62.70022 27.92226 97.11267 12.36649 -34.41245      30.53822 
1 1 1 11  10 21 o 113.4591 18.42570  47.31490       8.211330  46.92691       25.64260  47.35923       8.667752  103.6853 34.92437 123.2330 11.76070 -19.54770      36.85140 
1 1 1 11  10 22 o 55.02955 20.63919  9.104761       9.187792  9.104761       9.187792  0.000000       0.000000  55.02955 20.63919 ?        ?        ?              ?        
1 1 1 11  10 23 o 66.36085 14.53015  15.98274       6.462115  12.85568       9.677613  18.49891       8.681018  60.86594 21.41918 71.85576 19.63976 -10.98982      29.06031 
1 1 1 11  10 24 o 65.22833 13.65618  16.75605       6.528766  4.438277       11.35239  22.84335       7.980568  49.73360 21.32535 80.72306 17.06441 -30.98946      27.31236 
1 1 1 11  10 25 o 64.25358 22.18051  16.55840       10.35341  16.55840       10.35341  0.000000       0.000000  64.25358 22.18051 ?        ?        ?              ?        
1 1 1 11  10 26 o 85.60796 15.23154  29.70833       7.520901  34.33992       12.78335  27.25647       9.300947  87.75311 23.76962 83.46279 19.05267 4.290321       30.46308 
1 1 1 11  10 27 o 92.79410 11.96909  35.49778       5.817359  25.60880       10.06502  40.45841       7.128657  75.34824 21.35716 110.2400 10.81241 -34.89172      23.93818 
1 1 1 11  10 28 o 34.22542 10.32593  2.332694       3.370787  4.220933       6.468605  1.628819       3.949388  38.39232 16.26772 30.05852 12.72243 8.333801       20.65186 
1 1 1 11  11 0  o 222.0685 9.377930  151.1344       12.35675  134.1833       17.86291  166.6893       17.11147  209.7494 14.23984 234.3876 12.20693 -24.63818      18.75586 
1 1 1 11  11 1  o 132.1984 8.295719  53.01565       6.513673  45.22791       9.067525  61.31926       9.363029  122.0507 12.42231 142.3461 10.99828 -20.29537      16.59144 
1 1 1 11  11 2  o 109.6230 8.944110  36.11495       5.830822  41.49097       8.772107  31.85952       7.804503  116.8649 12.55086 102.3812 12.74615 14.48374       17.88822 
1 1 1 11  11 3  o 104.8143 9.268055  32.78455       5.702387  43.04521       8.690195  25.02570       7.556845  119.0595 12.20448 90.56916 13.95127 28.49033       18.53611 
1 1 1 11  11 4  o 168.4114 11.65812  86.05865       11.74212  0.000000       0.000000  86.05865       11.74212  ?        ?        168.4114 11.65812 ?              ?        
1 1 1 11  11 5  o 151.4528 8.717532  69.93587       7.859134  67.89310       11.58914  71.67519       10.69376  149.2607 12.98253 153.6449 11.63767 -4.384216      17.43506 
1 1 1 11  11 6  o 242.1689 15.96451  183.6935       17.94161  189.6191       41.46632  182.3286       19.90089  240.1107 28.87604 244.2271 13.62487 -4.116379      31.92903 
1 1 1 11  11 7  o 248.6960 16.48255  201.1664       18.63905  191.3466       43.14159  203.4200       20.66750  239.5051 30.11862 257.8869 13.40023 -18.38185      32.96510 
1 1 1 11  11 8  o 251.6003 13.90181  194.2633       20.91841  194.2633       20.91841  0.000000       0.000000  251.6003 13.90181 ?        ?        ?              ?        
1 1 1 11  11 9  o 141.7653 11.56852  61.26540       9.808306  61.26540       9.808306  0.000000       0.000000  141.7653 11.56852 ?        ?        ?              ?        
1 1 1 11  11 10 o 139.7479 7.364730  57.94598       6.044332  52.28232       7.714466  66.95054       9.727211  131.2455 9.828223 148.2503 10.97101 -17.00475      14.72946 
1 1 1 11  11 11 o 142.0112 7.750207  61.61638       6.499202  62.20876       8.567094  60.81326       9.975311  143.0464 10.01406 140.9759 11.83137 2.070450       15.50041 
1 1 1 11  11 12 o 143.0612 7.430934  61.51645       6.290833  56.63343       8.207526  68.47043       9.794557  136.3928 10.06177 149.7296 10.93782 -13.33682      14.86187 
1 1 1 11  11 13 f 155.9374 8.622559  75.34528       7.957268  79.67675       10.72048  70.03124       11.87432  161.3330 11.11079 150.5419 13.18880 10.79109       17.24512 
1 1 1 11  11 14 o 127.5719 8.460090  51.03141       6.298007  55.62251       8.310772  44.83819       9.652530  134.9126 10.30013 120.2313 13.42385 14.68127       16.92018 
1 1 1 11  11 15 o 129.3469 7.785777  51.01987       6.001499  46.51538       8.102470  56.49512       8.932981  123.0672 11.00851 135.6266 11.01299 -12.55939      15.57155 
1 1 1 11  11 16 o 138.7809 7.818738  58.54793       6.393475  55.21292       8.263545  63.52148       10.09140  134.1821 10.29735 143.3798 11.76840 -9.197693      15.63748 
1 1 1 11  11 17 o 70.76475 10.71152  16.78730       4.362652  18.86404       5.562381  13.46783       7.032403  78.00314 11.92346 63.52635 17.79824 14.47680       21.42303 
1 1 1 11  11 18 o 116.7050 12.85502  42.59410       8.972395  0.000000       0.000000  42.59410       8.972395  ?        ?        116.7050 12.85502 ?              ?        
1 1 1 11  11 19 o 198.2503 9.608569  124.8632       11.19215  118.6544       17.23511  129.3906       14.71754  192.8765 14.94130 203.6241 12.08536 -10.74767      19.21714 
1 1 1 11  11 20 o 31.92397 15.14311  -8.002482      7.776206  -8.002482      7.776206  0.000000       0.000000  31.92397 15.14311 ?        ?        ?              ?        
1 1 1 11  11 21 o 100.6571 14.44753  51.77115       9.853885  -7.571724      21.53787  67.48118       11.08171  55.43287 25.95366 145.8813 12.70167 -90.44846      28.89507 
1 1 1 11  11 22 o 44.33495 12.77663  4.146114       5.353127  3.123600       7.609023  5.148159       7.532486  42.86859 17.86973 45.80130 18.26587 -2.932713      25.55326 
1 1 1 11  11 23 o 71.19611 13.07438  17.98391       6.141806  29.16079       9.072716  8.529114       8.344551  90.89658 17.32192 51.49565 19.58848 39.40094       26.14875 
1 1 1 11  11 24 o 90.28277 16.76318  37.64095       8.724998  29.05520       20.94955  39.44268       9.596912  73.26247 30.00630 107.3031 14.95454 -34.04059      33.52636 
1 1 1 11  11 25 o 67.46632 14.36747  15.76168       5.942928  30.29200       11.30177  10.20840       6.986886  83.43462 22.24355 51.49803 18.19124 31.93659       28.73494 
1 1 1 11  11 26 o 173.6817 11.07174  109.7647       11.23090  126.5442       18.31572  99.65417       14.21739  181.1992 16.90135 166.1642 14.30659 15.03497       22.14349 
1 1 1 11  12 0  o 96.98430 9.883514  30.00386       5.419404  24.49042       8.153122  34.36813       7.253844  87.70191 16.13890 106.2667 11.41366 -18.56477      19.76703 
1 1 1 11  12 1  o 63.35508 11.84782  13.08929       4.587377  10.74457       6.958024  14.89207       6.101161  58.50867 18.06789 68.20148 15.33084 -9.692802      23.69564 
1 1 1 11  12 2  o 100.6296 9.386658  31.85739       5.483098  26.18810       8.309641  36.22932       7.297183  92.13442 15.08044 109.1247 11.18113 -16.99030      18.77332 
1 1 1 11  12 3  o 93.23317 9.844391  26.22334       5.283937  33.77684       8.273469  21.01999       6.866814  104.9907 13.17621 81.47562 14.62996 23.51510       19.68878 
1 1 1 11  12 4  o 38.76516 15.31485  2.746970       5.249325  0.000000       0.000000  2.746970       5.249325  ?        ?        38.76516 15.31485 ?              ?        
1 1 1 11  12 5  o 88.18362 13.38982  23.88508       7.061694  0.000000       0.000000  23.88508       7.061694  ?        ?        88.18362 13.38982 ?              ?        
1 1 1 11  12 6  f 159.0203 13.02822  77.63789       12.39037  77.63789       12.39037  0.000000       0.000000  159.0203 13.02822 ?        ?        ?              ?        
1 1 1 11  12 7  f 73.76231 8.690997  15.93741       3.645139  13.20248       4.517058  21.04353       6.172028  64.68580 12.12157 82.83883 12.45798 -18.15303      17.38199 
1 1 1 11  12 8  o 95.12048 9.686062  30.12011       4.987613  36.57579       6.517916  20.99907       7.747463  109.6668 9.937733 80.57415 16.62891 29.09265       19.37212 
1 1 1 11  12 9  o 58.82521 9.302994  11.98487       3.655047  19.17094       4.797427  2.042645       5.642926  79.33656 10.11088 38.31386 15.61899 41.02270       18.60599 
1 1 1 11  12 10 o 51.48914 10.41997  8.852298       3.665937  12.20262       4.615826  3.128798       6.033048  61.82748 12.90026 41.15080 16.36723 20.67667       20.83994 
1 1 1 11  12 11 o 111.2318 8.319020  37.24182       5.462439  33.28739       7.064855  43.11974       8.613379  104.1522 11.34197 118.3114 12.17309 -14.15915      16.63804 
1 1 1 11  12 12 o 164.6721 8.393465  84.09093       8.189656  88.45113       11.05445  78.78639       12.19290  169.8221 10.88421 159.5222 12.78026 10.29991       16.78693 
1 1 1 11  12 13 o 101.7777 7.840420  32.30019       4.687335  35.00523       6.253794  28.83244       7.080744  107.0230 9.770579 96.53243 12.26477 10.49052       15.68084 
1 1 1 11  12 14 o 43.59684 10.99008  4.600277       3.370572  3.242177       4.001140  7.919515       6.255140  36.37069 13.62418 50.82300 17.24845 -14.45232      21.98015 
1 1 1 11  12 15 o 67.66481 10.09333  13.37962       3.758060  10.39374       4.506742  20.19467       6.808655  56.55016 13.51042 78.77945 14.99899 -22.22929      20.18666 
1 1 1 11  12 16 o 70.82155 10.99845  16.62619       4.488457  17.16572       5.900624  15.88533       6.914542  72.72050 14.07609 68.92259 16.90347 3.797913       21.99690 
1 1 1 11  12 17 o 54.99570 14.21182  9.934610       4.708035  9.934610       4.708035  0.000000       0.000000  54.99570 14.21182 ?        ?        ?              ?        
1 1 1 11  12 18 o 121.9010 10.97254  46.16695       7.999458  46.16695       7.999458  0.000000       0.000000  121.9010 10.97254 ?        ?        ?              ?        
1 1 1 11  12 19 o 107.3775 10.58196  37.05387       6.681179  38.48608       10.50841  36.08210       8.655958  108.4133 16.20720 106.3417 13.61022 2.071564       21.16392 
1 1 1 11  12 20 o 81.14152 11.44801  22.40566       5.359119  20.16501       7.536653  24.69732       7.621947  76.50127 16.92138 85.78177 15.42383 -9.280502      22.89601 
1 1 1 11  12 21 o 124.7456 9.830724  51.39558       7.211898  41.95923       10.27771  60.54891       10.12240  112.2003 15.31637 137.2910 12.32807 -25.09071      19.66145 
1 1 1 11  12 22 o 40.61201 11.16826  0.4766707      4.648614  10.55664       6.909597  -7.858571      6.283219  54.14763 18.12954 27.07638 13.04761 27.07125       22.33652 
1 1 1 11  12 23 o 32.74178 10.54613  -1.794260      4.583160  -10.03294      8.739597  1.330902       5.382683  31.27712 15.14892 34.20642 14.67630 -2.929300      21.09226 
1 1 1 11  12 24 o 53.10620 12.64771  10.61226       4.781601  15.26161       7.504495  7.434699       6.204010  60.86289 18.75889 45.34951 16.96945 15.51339       25.29542 
1 1 1 11  12 25 o 31.57519 13.95813  0.6862540      5.187681  0.000000       0.000000  0.6862540      5.187681  ?        ?        31.57519 13.95813 ?              ?        
1 1 1 11  13 0  o 74.29613 10.98291  17.84315       4.684898  17.26155       7.134968  18.28395       6.211502  72.85746 16.72795 75.73479 14.23634 -2.877327      21.96583 
1 1 1 11  13 1  o 49.31281 10.48928  7.080562       4.105126  -2.205331      6.536238  13.12944       5.275374  34.66353 15.47494 63.96208 14.16427 -29.29855      20.97857 
1 1 1 11  13 2  o 48.59461 15.78940  7.214760       5.253709  0.000000       0.000000  7.214760       5.253709  ?        ?        48.59461 15.78940 ?              ?        
1 1 1 11  13 3  o 107.7715 12.35260  35.69493       7.961752  35.69493       7.961752  0.000000       0.000000  107.7715 12.35260 ?        ?        ?              ?        
1 1 1 11  13 4  o 68.21297 18.40324  15.29535       7.680897  15.29535       7.680897  0.000000       0.000000  68.21297 18.40324 ?        ?        ?              ?        
1 1 1 11  13 5  o 58.01723 12.05800  10.54212       4.382581  12.62309       7.034461  9.221989       5.602825  62.24917 17.92373 53.78529 16.13449 8.463875       24.11600 
1 1 1 11  13 6  o 27.23343 12.63316  -3.970786      4.917175  0.000000       0.000000  -3.970786      4.917175  ?        ?        27.23343 12.63316 ?              ?        
1 1 1 11  13 7  o 130.9962 8.931324  53.01974       6.945587  52.72688       10.45077  53.25145       9.295498  130.4121 13.39936 131.5802 11.81234 -1.168045      17.86265 
1 1 1 11  13 8  o 39.47798 14.92377  3.720996       4.824409  3.720996       4.824409  0.000000       0.000000  39.47798 14.92377 ?        ?        ?              ?        
1 1 1 11  13 9  o 28.38879 9.216407  -3.247085      3.541936  -2.897892      4.716861  -3.698545      5.363278  27.74133 12.68768 29.03625 13.37129 -1.294918      18.43281 
1 1 1 11  13 10 o 183.1497 8.137828  102.9351       8.888515  93.12714       12.14971  114.2291       13.03774  173.7168 11.69439 192.5826 11.31981 -18.86571      16.27566 
1 1 1 11  13 11 o 177.4344 8.512490  97.88132       8.984549  102.2790       12.28008  92.81564       13.17971  182.1154 11.27478 172.7535 12.75654 9.361938       17.02498 
1 1 1 11  13 12 o 129.4824 7.562000  50.85710       5.768342  47.46898       7.442376  55.95473       9.128875  124.3935 10.00386 134.5712 11.34276 -10.17769      15.12400 
1 1 1 11  13 13 o 110.5333 8.101196  37.77110       5.248816  37.49840       6.777521  38.17974       8.296670  110.4118 10.26383 110.6549 12.53680 -0.2431717     16.20239 
1 1 1 11  13 14 o 103.7229 9.741369  34.06947       6.008106  31.91558       8.779627  35.96653       8.239553  100.2804 14.63907 107.1653 12.85592 -6.884903      19.48274 
1 1 1 11  13 15 o 53.89966 14.07091  9.542983       4.584512  9.542983       4.584512  0.000000       0.000000  53.89966 14.07091 ?        ?        ?              ?        
1 1 1 11  13 16 o 80.76627 10.57586  20.22755       5.108482  20.22755       5.108482  0.000000       0.000000  80.76627 10.57586 ?        ?        ?              ?        
1 1 1 11  13 17 o 41.48215 10.63253  4.883170       3.149366  5.095870       3.658020  4.273898       6.191100  40.40142 13.17749 42.56287 16.69001 -2.161457      21.26506 
1 1 1 11  13 18 o 63.57222 10.38650  12.42113       3.634377  10.34016       4.330779  17.37645       6.682962  55.80490 13.18552 71.33955 16.05177 -15.53465      20.77300 
1 1 1 11  13 19 o 45.10042 11.23200  5.273612       4.041025  1.070336       5.378660  10.72111       6.123204  34.72565 14.77865 55.47519 16.91810 -20.74954      22.46399 
1 1 1 11  13 20 o 136.2869 9.874693  61.06821       7.926765  65.38667       12.47043  58.14038       10.26807  139.2736 14.97154 133.3003 12.87988 5.973297       19.74939 
1 1 1 11  13 21 o 98.15189 9.973947  32.71217       5.850791  34.36062       8.381895  31.14575       8.170683  100.7196 13.91496 95.58417 14.29309 5.135437       19.94789 
1 1 1 11  13 22 o 38.18011 11.59904  -0.1093764     4.309362  9.113962       8.505461  -3.294717      4.998408  49.56807 19.52244 26.79215 12.53099 22.77592       23.19809 
1 1 1 11  13 23 o 61.49691 12.26026  15.52064       4.873015  11.42495       6.986125  19.40166       6.800588  52.40234 18.21255 70.59148 16.41824 -18.18914      24.52051 
1 1 1 11  14 0  o 128.0737 11.16364  50.39926       8.550901  0.000000       0.000000  50.39926       8.550901  ?        ?        128.0737 11.16364 ?              ?        
1 1 1 11  14 1  o 166.6309 13.26884  86.26955       13.22314  86.26955       13.22314  0.000000       0.000000  166.6309 13.26884 ?        ?        ?              ?        
1 1 1 11  14 2  f 51.48721 12.01391  8.021646       4.169669  9.103971       6.942022  7.410799       5.215228  54.18314 18.17188 48.79127 15.72003 5.391872       24.02783 
1 1 1 11  14 3  o 81.19539 9.541409  20.82468       4.526362  19.81068       6.472488  21.79524       6.332298  78.52077 14.31015 83.87000 12.62433 -5.349228      19.08282 
1 1 1 11  14 4  f 77.28993 11.09352  20.25899       4.907789  14.52271       7.675646  24.22596       6.383066  66.04704 18.62617 88.53284 12.05532 -22.48580      22.18704 
1 1 1 11  14 5  o 40.93568 11.45600  1.868322       4.155864  7.084118       6.984462  -0.9904143     5.170823  50.02418 18.12686 31.84718 14.01344 18.17700       22.91199 
1 1 1 11  14 6  o 59.14461 12.43280  11.40792       4.660542  11.82379       7.346793  11.12787       6.028894  60.05472 18.56918 58.23450 16.53734 1.820221       24.86559 
1 1 1 11  14 7  o 57.47523 16.33180  10.84249       5.878088  0.000000       0.000000  10.84249       5.878088  ?        ?        57.47523 16.33180 ?              ?        
1 1 1 11  14 8  o 47.38231 10.94475  3.220277       4.402560  14.35626       6.818797  -4.740478      5.765282  65.62505 17.17432 29.13958 13.57179 36.48547       21.88951 
1 1 1 11  14 9  o 50.22836 18.66370  6.975860       7.478870  6.975860       7.478870  0.000000       0.000000  50.22836 18.66370 ?        ?        ?              ?        
1 1 1 11  14 10 o 90.56357 9.737833  26.11237       5.088914  31.32825       7.362106  21.33996       7.042172  100.2747 12.27621 80.85243 15.11940 19.42227       19.47567 
1 1 1 11  14 11 o 110.0607 12.62348  37.89485       8.309168  0.000000       0.000000  37.89485       8.309168  ?        ?        110.0607 12.62348 ?              ?        
1 1 1 11  14 12 o 176.6762 12.19636  97.57480       12.88708  0.000000       0.000000  97.57480       12.88708  ?        ?        176.6762 12.19636 ?              ?        
1 1 1 11  14 13 o 80.36696 12.77070  20.33862       6.138167  20.33862       6.138167  0.000000       0.000000  80.36696 12.77070 ?        ?        ?              ?        
1 1 1 11  14 14 o 101.0468 8.507757  32.50922       5.024716  25.02565       7.121541  39.92792       7.090604  88.70636 13.42372 113.3873 10.45617 -24.68091      17.01551 
1 1 1 11  14 15 o 89.96130 9.093338  25.52595       4.847617  24.11370       6.372007  27.46637       7.469082  87.30477 12.20371 92.61784 13.48423 -5.313065      18.18668 
1 1 1 11  14 16 o 40.14468 10.90897  3.488205       3.606231  1.709624       4.500882  6.677254       6.026863  33.68088 13.86463 46.60849 16.84620 -12.92761      21.81794 
1 1 1 11  14 17 o 124.5294 9.131729  50.94996       6.664029  59.79921       9.235933  41.33982       9.624811  137.1282 11.26180 111.9305 14.37796 25.19764       18.26346 
1 1 1 11  14 18 o 100.6868 8.029812  31.00224       4.688394  26.39275       5.822676  39.50057       7.906110  90.96007 10.70349 110.4136 11.97275 -19.45354      16.05962 
1 1 1 11  14 19 o 49.20220 12.40322  8.538836       5.000312  2.624831       8.153629  12.10378       6.330475  41.39179 17.91256 57.01261 17.16098 -15.62082      24.80643 
1 1 1 11  14 20 f 44.23730 10.17238  5.218564       3.706217  -1.191746      5.012807  12.94774       5.504378  29.33754 13.28507 59.13705 15.40832 -29.79951      20.34476 
1 1 1 11  14 21 o 80.85815 11.13925  25.09388       5.217827  32.92319       7.341681  17.10280       7.417144  97.59353 12.57848 64.12276 18.38785 33.47076       22.27849 
1 1 1 11  14 22 o 65.25854 11.41786  21.27645       6.023561  -0.3043179E-02 11.45239  29.41450       7.082325  39.82330 18.73441 90.69379 13.05726 -50.87049      22.83572 
1 1 1 11  15 0  o 61.60192 10.57628  12.27551       4.818807  -0.1279685E-03 7.193656  22.26758       6.490156  38.76559 16.80053 84.43825 12.85197 -45.67266      21.15256 
1 1 1 11  15 1  o 137.9945 8.616940  58.19047       7.045343  67.43362       10.90093  51.55977       9.232798  147.1524 12.38654 128.8367 11.98250 18.31573       17.23388 
1 1 1 11  15 2  o 40.37492 11.16931  1.570234       4.023026  7.771451       6.699373  -1.927190      5.031180  50.77489 17.82422 29.97495 13.46517 20.79993       22.33862 
1 1 1 11  15 3  o 35.32037 10.06737  1.650442       3.364870  3.955643       4.845296  -0.4969284     4.676484  39.77382 14.97427 30.86692 13.46028 8.906900       20.13474 
1 1 1 11  15 4  o 185.6772 9.047234  108.8735       9.923518  92.62148       14.29829  123.9770       13.78380  171.4074 13.94788 199.9470 11.52677 -28.53963      18.09447 
1 1 1 11  15 5  f 128.2445 8.483328  51.74872       6.378846  47.83578       9.806628  54.61850       8.398321  123.4264 13.28512 133.0627 10.55334 -9.636284      16.96666 
1 1 1 11  15 6  o 85.86654 10.41361  23.13068       5.178401  27.83612       8.143406  19.93618       6.709769  93.65254 14.53919 78.08054 14.91257 15.57201       20.82722 
1 1 1 11  15 7  o 66.79775 12.32191  14.76213       4.836580  16.30207       8.031375  13.88588       6.058317  69.02017 18.90133 64.57533 15.81321 4.444839       24.64382 
1 1 1 11  15 8  o 145.8185 8.770924  67.04337       7.547959  54.87676       10.64041  79.36681       10.70877  131.7991 13.49894 159.8380 11.20246 -28.03882      17.54185 
1 1 1 11  15 9  o 75.60089 12.21973  18.90144       5.297130  21.72818       8.562269  17.14869       6.742274  79.66190 18.34997 71.53989 16.14206 8.122002       24.43946 
1 1 1 11  15 10 o 43.37202 16.41604  4.945949       5.842028  4.945949       5.842028  0.000000       0.000000  43.37202 16.41604 ?        ?        ?              ?        
1 1 1 11  15 11 o 64.62708 21.73407  14.65696       9.930708  14.65696       9.930708  0.000000       0.000000  64.62708 21.73407 ?        ?        ?              ?        
1 1 1 11  15 12 o 74.61252 10.42657  18.20230       4.556185  14.90765       6.180732  22.12334       6.742724  66.20451 15.82511 83.02052 13.58012 -16.81602      20.85315 
1 1 1 11  15 13 o 46.48999 11.26495  6.153102       4.156990  11.01378       5.846696  1.183932       5.911584  56.56905 16.35582 36.41093 15.49464 20.15812       22.52990 
1 1 1 11  15 14 o 96.91246 8.981549  30.16805       5.194124  28.18093       7.070450  32.49769       7.655594  93.49234 12.64517 100.3326 12.75823 -6.840248      17.96310 
1 1 1 11  15 15 o 82.60107 13.43653  23.76806       6.091735  29.28623       11.13450  21.41074       7.277499  87.01565 21.51658 78.18650 16.09965 8.829147       26.87307 
1 1 1 11  15 16 o 48.16470 13.52027  6.142744       5.239957  11.11580       10.18468  4.352461       6.110780  55.29782 21.48281 41.03159 16.42193 14.26623       27.04054 
1 1 1 11  15 17 o 58.51238 12.19371  13.85632       5.453448  2.623350       9.067299  20.22248       6.826052  42.34364 18.59619 74.68113 15.77746 -32.33749      24.38743 
1 1 1 11  15 18 o 37.47289 11.92844  0.9447759      5.130463  0.4334931E-03  9.971358  1.284783       5.983198  40.10651 18.38122 34.83928 15.20793 5.267231       23.85687 
1 1 1 11  15 19 o 31.20408 12.96784  1.958351       3.989724  0.000000       0.000000  1.958351       3.989724  ?        ?        31.20408 12.96784 ?              ?        
1 1 1 11  15 20 o 37.76661 15.04826  4.644978       5.108316  0.000000       0.000000  4.644978       5.108316  ?        ?        37.76661 15.04826 ?              ?        
1 1 1 11  16 0  o 154.5985 8.982757  76.50935       8.046705  69.43588       12.68501  81.27229       10.40906  147.4104 14.38853 161.7867 10.75778 -14.37631      17.96551 
1 1 1 11  16 1  o 36.50896 10.64838  2.006381       3.338608  2.054686       6.779890  1.990919       3.835923  40.28899 16.83746 32.72893 13.04041 7.560062       21.29677 
1 1 1 11  16 2  o 84.97204 11.12360  24.39081       5.190989  21.57562       8.773191  25.90732       6.439096  78.98476 18.83692 90.95932 11.83672 -11.97456      22.24719 
1 1 1 11  16 3  o 46.43124 10.90861  3.130697       3.381004  14.14532       7.186733  0.000000       3.831486  64.21374 17.99306 28.64875 12.33860 35.56499       21.81722 
1 1 1 11  16 4  o 73.55353 11.07000  16.36903       4.841516  28.03402       7.949823  9.491897       6.104061  93.57230 14.20574 53.53475 16.98166 40.03755       22.14001 
1 1 1 11  16 5  o 55.57510 12.61841  10.05224       4.618925  11.69108       7.669128  9.119400       5.786033  58.68117 19.07730 52.46902 16.52132 6.212151       25.23682 
1 1 1 11  16 6  o 41.94940 15.48904  4.908134       5.134851  0.000000       0.000000  4.908134       5.134851  ?        ?        41.94940 15.48904 ?              ?        
1 1 1 11  16 7  o 75.77745 15.79390  19.39605       6.925659  0.000000       0.000000  19.39605       6.925659  ?        ?        75.77745 15.79390 ?              ?        
1 1 1 11  16 8  o 134.5491 16.06972  59.96620       12.93110  59.96620       12.93110  0.000000       0.000000  134.5491 16.06972 ?        ?        ?              ?        
1 1 1 11  16 9  f 135.8753 9.227565  58.11895       7.202984  64.15363       12.19937  54.88920       8.924722  139.9872 14.57145 131.7634 11.32540 8.223785       18.45513 
1 1 1 11  16 10 o 110.9464 11.74230  43.78334       6.861400  36.33804       11.77237  47.61372       8.443893  99.57837 20.45204 122.3144 11.54301 -22.73598      23.48461 
1 1 1 11  16 11 o 97.42610 12.62841  34.82804       6.628395  29.19649       11.35730  37.73713       8.162806  86.97631 21.85926 107.8759 12.65228 -20.89958      25.25683 
1 1 1 11  16 12 o 40.70489 12.39919  2.181924       4.885708  3.305007       9.663663  1.796286       5.662733  45.26750 19.54538 36.14228 15.26228 9.125217       24.79837 
1 1 1 11  16 13 o 89.06290 9.464733  26.43352       5.032827  24.51843       6.924826  28.57762       7.327190  85.54821 13.53479 92.57759 13.23382 -7.029381      18.92947 
1 1 1 11  16 14 o 37.99363 10.92188  3.403329       3.937169  4.805118       5.432525  1.852439       5.714139  40.34016 15.68484 35.64709 15.20315 4.693062       21.84376 
1 1 1 11  16 15 o 36.88229 10.81690  3.070586       3.909425  3.709692       5.714859  2.508440       5.359735  38.20600 15.66290 35.55858 14.92297 2.647423       21.63380 
1 1 1 11  16 16 o 66.70770 13.18313  20.01710       5.629941  14.41491       10.47465  22.29297       6.676283  55.71067 21.74668 77.70473 14.90843 -21.99406      26.36626 
1 1 1 11  16 17 o 29.31656 9.279704  -0.6619776     3.330069  2.065672       5.176406  -2.587881      4.349619  33.56909 14.39730 25.06403 11.71193 8.505058       18.55941 
1 1 1 11  17 0  f 40.02615 10.91658  3.906832       3.305451  5.084291       6.644588  3.519620       3.810389  44.12093 17.29335 35.93136 13.32766 8.189564       21.83315 
1 1 1 11  17 1  o 48.17069 11.22598  7.982445       3.727067  4.418967       7.251422  9.261786       4.344894  43.94149 17.78195 52.39989 13.70739 -8.458408      22.45196 
1 1 1 11  17 2  o 49.86366 11.38191  8.699080       3.842528  5.230252       7.386511  9.986093       4.499241  45.39178 18.09258 54.33554 13.81484 -8.943760      22.76381 
1 1 1 11  17 3  o 81.41083 10.96748  22.12158       4.899171  23.49852       8.633462  21.46760       5.949936  81.02966 18.25359 81.79198 12.16341 -0.7623215     21.93495 
1 1 1 11  17 4  o 19.81707 9.223989  -2.190170      2.656371  0.000000       0.000000  -2.190170      2.656371  ?        ?        19.81707 9.223989 ?              ?        
1 1 1 11  17 5  o 71.22010 19.08615  18.73963       8.294427  18.73963       8.294427  0.000000       0.000000  71.22010 19.08615 ?        ?        ?              ?        
1 1 1 11  17 6  o 36.49651 16.31802  -0.7936342     7.297447  -0.7936342     7.297447  0.000000       0.000000  36.49651 16.31802 ?        ?        ?              ?        
1 1 1 11  17 7  o 40.40272 11.80754  -2.267567      3.780390  12.88416       9.392394  -5.196704      4.129668  58.47239 21.04465 22.33305 10.71425 36.13935       23.61508 
1 1 1 11  17 8  o 93.14914 13.16266  35.17158       6.733924  22.91163       11.44742  41.65876       8.327052  73.61917 23.24511 112.6791 12.35667 -39.05994      26.32532 
1 1 1 11  17 9  o 44.06168 12.31387  5.270156       4.644934  8.317237       7.770229  3.575819       5.794175  49.24333 18.86144 38.88004 15.83577 10.36329       24.62774 
1 1 1 11  17 10 o 61.42236 11.51206  6.332366       4.923367  32.98287       9.901529  -2.420880      5.674585  92.96008 18.46081 29.88462 13.75897 63.07546       23.02413 
1 1 1 11  17 11 o 34.16260 10.91586  -2.002347      4.468812  4.088776       7.857427  -4.914597      5.433079  41.84954 17.83762 26.47566 12.58743 15.37388       21.83173 
1 1 1 11  17 12 o 83.44812 10.25037  24.91323       4.978195  21.61030       6.821510  28.67655       7.281435  76.23489 15.48995 90.66136 13.42915 -14.42648      20.50075 
1 1 1 11  17 13 o 28.55346 9.376570  -2.389967      3.839609  -2.231354      5.605440  -2.530169      5.270115  29.15052 13.51040 27.95641 13.00574 1.194103       18.75314 
1 1 1 11  17 14 o 33.24907 9.661443  0.8178940      3.706011  -7.451644      5.832604  6.417079       4.799370  24.92432 12.14127 41.57382 15.03208 -16.64950      19.32289 
1 1 1 11  18 0  o 44.31090 9.706393  6.800029       2.931796  4.670920       4.175927  8.869545       4.117070  38.43402 14.00260 50.18778 13.44558 -11.75376      19.41279 
1 1 1 11  18 1  o 51.08144 9.814283  9.642574       3.284469  5.424937       5.038672  12.75883       4.331095  41.09425 15.30945 61.06863 12.28419 -19.97437      19.62857 
1 1 1 11  18 2  f 26.15758 11.70819  -0.8091748     3.767768  -0.8091748     3.767768  0.000000       0.000000  26.15758 11.70819 ?        ?        ?              ?        
1 1 1 11  18 3  o 67.37453 21.25829  19.49743       9.575486  19.49743       9.575486  0.000000       0.000000  67.37453 21.25829 ?        ?        ?              ?        
1 1 1 11  18 4  o 42.96445 11.57800  4.579134       3.578072  10.70354       7.561740  2.812278       4.061536  52.26320 18.87291 33.66570 13.41692 18.59750       23.15600 
1 1 1 11  18 5  o 40.56049 11.27271  4.651278       3.549781  6.676535       7.237061  4.009650       4.073461  44.80085 17.89228 36.32012 13.71724 8.480732       22.54543 
1 1 1 11  18 6  o 31.41144 9.910475  0.2064808      3.303602  0.8461371      6.687568  0.000000       3.799572  35.48892 15.76013 27.33395 12.02034 8.154970       19.82095 
1 1 1 11  18 7  o 29.29453 9.519792  -1.106495      3.282716  -0.8579846     6.703653  -1.184885      3.765030  33.33719 15.19986 25.25187 11.46603 8.085314       19.03958 
1 1 1 11  18 8  o 48.24961 12.60370  8.051596       3.941101  12.19347       9.680220  7.228658       4.314898  52.30682 20.75510 44.19240 14.30522 8.114418       25.20741 
1 1 1 11  18 9  o 50.67003 10.96252  11.09712       3.610359  4.420164       9.432076  12.24335       3.907984  42.08768 18.70238 59.25238 11.44240 -17.16470      21.92504 
1 1 1 11  18 10 o 48.13673 12.78769  9.915431       4.907482  8.083584       9.581175  10.56694       5.713909  45.58200 19.56947 50.69145 16.46621 -5.109447      25.57538 
1 1 1 12  0  0  o 75.94188 10.81975  16.96345       3.627507  23.40847       8.137770  15.36523       4.052393  82.51833 18.93549 69.36544 10.47451 -0.000000      0.000000 
1 1 1 12  0  1  o 52.46542 12.69075  11.96704       3.499971  7.457986       7.946507  13.05227       3.898467  41.80131 22.65717 63.12952 11.43997 -0.000000      0.000000 
1 1 1 12  0  2  o 105.5048 11.34812  35.51002       6.498178  36.29786       10.34321  34.99627       8.352338  105.6646 17.91319 105.3449 13.93689 -0.000000      0.000000 
1 1 1 12  0  3  o 434.9918 38.39299  619.2051       95.63361  631.6895       135.0700  606.6554       135.4233  440.1384 53.40628 429.8452 55.17115 -0.000000      0.000000 
1 1 1 12  0  4  o 305.2690 32.05006  311.4097       50.60553  218.7167       71.20409  406.0170       71.93556  250.1639 54.29176 360.3741 34.07682 -0.000000      0.000000 
1 1 1 12  0  5  f 54.01353 14.40313  11.72555       5.420838  3.624017       7.787692  19.34062       7.550266  34.64646 20.82426 73.38061 19.90353 -0.000000      0.000000 
1 1 1 12  0  6  o 267.0834 18.40976  214.1135       26.28102  203.8333       31.14935  239.5097       48.95874  257.8923 20.49365 276.2745 30.58900 -0.000000      0.000000 
1 1 1 12  0  7  o 392.2358 27.55449  489.0542       52.43090  495.2335       60.18618  469.6043       106.7784  402.8916 25.20434 381.5801 49.00756 -0.000000      0.000000 
1 1 1 12  0  8  o 537.8578 43.13060  1024.852       100.8186  1101.004       115.2514  776.6454       208.0726  600.2911 32.31642 475.4246 79.97903 -0.000000      0.000000 
1 1 1 12  0  9  o 306.3796 20.82970  286.0468       37.76212  286.0468       37.76212  0.000000       0.000000  306.3796 20.82970 306.3796 20.82970 -0.000000      0.000000 
1 1 1 12  0  10 o 390.1874 24.79265  464.2457       57.31967  464.2457       57.31967  0.000000       0.000000  390.1874 24.79265 390.1874 24.79265 -0.000000      0.000000 
1 1 1 12  0  11 o 124.7060 17.61566  52.90903       10.72271  54.61606       13.11789  49.47191       18.61406  131.5101 17.55487 117.9019 30.54624 -0.000000      0.000000 
1 1 1 12  0  12 o 284.0739 38.20523  259.1718       61.60822  0.000000       0.000000  259.1718       61.60822  284.0739 38.20523 284.0739 38.20523 -0.000000      0.000000 
1 1 1 12  0  13 o 92.41936 34.84672  35.01377       18.03212  0.000000       0.000000  35.01377       18.03212  92.41936 34.84672 92.41936 34.84672 -0.000000      0.000000 
1 1 1 12  0  14 o 280.2037 19.71114  240.3097       32.65630  240.3097       32.65630  0.000000       0.000000  280.2037 19.71114 280.2037 19.71114 -0.000000      0.000000 
1 1 1 12  0  15 o 275.3494 20.33512  239.9476       28.02733  241.2723       32.62914  236.2197       54.73739  280.5559 19.66846 270.1429 35.59803 -0.000000      0.000000 
1 1 1 12  0  16 o 42.00115 18.61746  3.476235       7.996968  2.915756       8.982432  5.618370       17.56053  35.22026 21.73655 48.78205 30.23179 -0.000000      0.000000 
1 1 1 12  0  17 o 148.1118 14.99259  63.74448       10.22650  59.04267       11.42708  82.65900       22.91928  137.8619 14.20488 158.3617 26.40706 -0.000000      0.000000 
1 1 1 12  0  18 o 44.26564 17.17938  8.076709       6.053380  7.667551       7.119826  9.143934       11.49879  41.53944 21.76160 46.99184 26.58866 -0.000000      0.000000 
1 1 1 12  0  19 o 49.99322 16.68010  11.74197       6.339069  14.70776       7.216519  1.722372       13.26426  60.40060 21.79609 39.58584 25.25536 -0.000000      0.000000 
1 1 1 12  0  20 o 173.3008 12.24853  91.70343       11.40886  87.90182       13.62670  100.6152       20.86359  168.7882 13.70698 177.8134 20.30331 -0.000000      0.000000 
1 1 1 12  0  21 o 110.2616 28.04092  44.35793       15.98734  0.000000       0.000000  44.35793       15.98734  110.2616 28.04092 110.2616 28.04092 -0.000000      0.000000 
1 1 1 12  0  22 f 93.81934 17.83620  35.20253       7.738229  37.73979       8.980903  27.88981       15.24671  108.6265 14.55804 79.01215 32.56660 -0.000000      0.000000 
1 1 1 12  0  23 o 124.9176 14.92841  52.04185       8.779302  51.99377       10.29132  52.17038       16.82557  128.5519 13.78628 121.2832 26.48335 -0.000000      0.000000 
1 1 1 12  0  24 o 14.81456 10.73219  -10.06293      5.103251  -10.06293      5.103251  0.000000       0.000000  14.81456 10.73219 14.81456 10.73219 -0.000000      0.000000 
1 1 1 12  0  25 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 12  0  26 o 43.48133 26.45812  6.930144       12.89234  0.000000       0.000000  6.930144       12.89234  43.48133 26.45812 43.48133 26.45812 -0.000000      0.000000 
1 1 1 12  0  27 o 48.84077 28.50988  10.94841       13.83767  0.000000       0.000000  10.94841       13.83767  48.84077 28.50988 48.84077 28.50988 -0.000000      0.000000 
1 1 1 12  0  28 o 117.7425 19.71254  62.59238       9.873866  71.02273       11.39788  37.23939       19.76587  150.2560 12.90258 85.22900 37.25399 -0.000000      0.000000 
1 1 1 12  0  29 o 54.12453 17.76804  15.48868       7.412935  18.81218       8.423187  4.073128       15.61088  66.77305 23.31370 41.47600 26.81948 -0.000000      0.000000 
1 1 1 12  0  30 f 193.6015 16.89685  139.0545       15.01277  146.8893       17.58457  117.9911       28.83259  214.4309 13.84426 172.7720 30.82776 -0.000000      0.000000 
1 1 1 12  0  31 o 51.08556 18.97923  7.554794       6.026556  3.521842       6.533615  30.55376       15.60257  30.28362 18.61793 71.88750 33.07897 -0.000000      0.000000 
1 1 1 12  0  32 o 94.31145 15.78297  31.58363       8.152824  31.58363       8.152824  0.000000       0.000000  94.31145 15.78297 94.31145 15.78297 -0.000000      0.000000 
1 1 1 12  1  0  o 242.5819 15.02258  180.0526       21.56707  150.2988       30.44267  210.0332       30.55854  222.0027 22.92863 263.1611 19.41622 -41.15834      30.04516 
1 1 1 12  1  1  o 173.5328 8.967571  90.59178       9.306562  89.84084       13.16824  91.34119       13.15471  172.8094 12.74131 174.2562 12.62254 -1.446747      17.93514 
1 1 1 12  1  2  o 389.2517 21.94956  469.1123       51.05020  445.5799       72.07558  492.8025       72.31680  379.1319 31.78714 399.3715 30.27721 -20.23956      43.89911 
1 1 1 12  1  3  o 209.8761 11.28982  134.3390       13.80976  125.9990       21.76754  139.9568       17.86541  204.1355 17.82973 215.6167 13.85429 -11.48129      22.57965 
1 1 1 12  1  4  o 461.3832 25.21578  665.4002       64.18534  658.7941       114.8869  668.3978       77.38942  455.9735 42.12933 466.7929 27.72113 -10.81943      50.43155 
1 1 1 12  1  5  o 308.4091 14.31544  285.3237       25.16989  297.2806       42.98544  279.0852       31.04940  312.7110 22.98433 304.1072 17.07183 8.603729       28.63088 
1 1 1 12  1  6  o 545.1661 24.77463  914.2806       74.57796  937.8831       134.6376  903.8333       89.57536  546.5825 41.18740 543.7498 27.54502 2.832642       49.54927 
1 1 1 12  1  7  o 415.8179 19.61000  516.9033       45.81943  559.1614       81.23061  497.1838       55.48962  426.7025 31.83084 404.9332 22.91301 21.76932       39.22000 
1 1 1 12  1  8  o 348.3405 20.77413  368.8623       3.217833  372.4247       85.78746  368.8572       3.220099  345.4781 41.51996 351.2029 1.533080 -5.724823      41.54826 
1 1 1 12  1  9  o 311.1371 14.68984  291.9181       27.30370  309.1204       39.71367  276.4986       37.59955  319.8116 20.76345 302.4627 20.78569 17.34885       29.37969 
1 1 1 12  1  10 o 462.0300 20.09238  651.8220       55.49306  639.9387       79.22587  663.2676       77.75292  457.7190 28.94155 466.3409 27.87834 -8.621918      40.18476 
1 1 1 12  1  11 o 434.0160 18.86229  568.9041       48.96057  568.9041       48.96057  0.000000       0.000000  434.0160 18.86229 ?        ?        ?              ?        
1 1 1 12  1  12 o 279.1534 18.53236  220.4798       28.76974  193.4574       34.04102  288.0329       53.82244  252.2555 22.56398 306.0514 29.40511 -53.79584      37.06472 
1 1 1 12  1  13 o 334.7653 16.09017  343.4478       32.06210  318.2208       46.42562  366.4510       44.33210  322.5645 24.06550 346.9662 21.36411 -24.40170      32.18033 
1 1 1 12  1  14 o 470.5724 20.80774  675.6500       58.55954  0.000000       0.000000  675.6500       58.55954  ?        ?        470.5724 20.80774 ?              ?        
1 1 1 12  1  15 o 85.36479 12.79307  27.39607       6.354621  8.756536       11.11261  36.45271       7.746081  60.74567 22.71499 109.9839 11.77624 -49.23825      25.58614 
1 1 1 12  1  16 o 452.6592 14.02643  629.1076       37.91965  617.0869       54.75254  640.1879       52.56716  448.1541 20.42822 457.1643 19.22631 -9.010254      28.05287 
1 1 1 12  1  17 o 100.4034 9.884335  30.64639       5.923216  29.84130       8.585040  31.37781       8.182812  99.08726 14.48699 101.7195 13.45092 -2.632233      19.76867 
1 1 1 12  1  18 o 136.5161 8.810611  56.47469       7.142380  65.93850       10.34599  47.85757       9.872344  147.5428 11.72487 125.4894 13.15428 22.05340       17.62122 
1 1 1 12  1  19 o 44.97493 12.40430  -4.052374      5.028086  12.70423       9.782531  -10.06852      5.861617  64.74246 21.57049 25.20741 12.25480 39.53506       24.80859 
1 1 1 12  1  20 o 149.2500 7.982093  68.05357       7.091243  72.31054       9.784719  63.34420       10.29153  154.3370 10.60064 144.1631 11.93657 10.17386       15.96419 
1 1 1 12  1  21 o 322.4980 10.12023  318.6787       19.43262  297.1245       26.02491  345.8401       29.21455  310.4684 14.01605 334.5276 14.60229 -24.05917      20.24047 
1 1 1 12  1  22 o 157.3435 7.967199  75.69869       7.496169  77.48304       10.67995  73.96603       10.52413  159.1860 11.21807 155.5011 11.31636 3.684906       15.93440 
1 1 1 12  1  23 o 135.7831 8.988029  55.93384       7.143897  61.82643       11.55294  52.28575       9.090159  141.1248 13.68808 130.4413 11.65226 10.68353       17.97606 
1 1 1 12  1  24 o 203.8018 9.288447  131.1336       11.10019  115.5163       16.75660  143.3457       14.81769  191.9034 14.60014 215.7003 11.48639 -23.79692      18.57689 
1 1 1 12  1  25 o 150.2951 13.09907  70.52223       11.77420  70.52223       11.77420  0.000000       0.000000  150.2951 13.09907 ?        ?        ?              ?        
1 1 1 12  1  26 o 156.1476 11.38325  75.58871       10.63036  75.58871       10.63036  0.000000       0.000000  156.1476 11.38325 ?        ?        ?              ?        
1 1 1 12  1  27 o 182.2306 8.142209  103.3329       8.860652  100.4694       12.14426  106.5925       12.95689  179.6712 11.30176 184.7899 11.72401 -5.118683      16.28442 
1 1 1 12  1  28 o 41.87815 12.23527  2.482713       5.278674  -18.24542      12.84710  6.692960       5.790004  36.99302 18.02001 46.76329 16.55556 -9.770264      24.47054 
1 1 1 12  1  29 o 166.2626 8.409459  88.35978       8.324909  96.97500       11.74173  79.65157       11.80493  175.0028 11.21865 157.5224 12.53068 17.48036       16.81892 
1 1 1 12  1  30 o 80.42882 15.74363  23.48956       6.787541  31.92598       14.84666  21.26033       7.631799  84.07829 26.46326 76.77934 17.06294 7.298943       31.48726 
1 1 1 12  1  31 o 170.4330 8.642813  97.26221       8.807707  99.67688       12.49150  94.87483       12.42076  172.7306 12.09202 168.1353 12.35216 4.595261       17.28563 
1 1 1 12  1  32 o 112.8003 15.85229  55.68695       8.420189  60.58215       18.47880  54.40421       9.459291  100.7119 29.06527 124.8887 12.66453 -24.17686      31.70458 
1 1 1 12  2  0  o 252.8802 11.90995  192.0762       17.48117  197.6242       28.55365  188.7501       22.10887  255.4927 18.68688 250.2677 14.77118 5.224945       23.81990 
1 1 1 12  2  1  o 758.9106 42.16398  1913.817       173.8482  1991.301       320.0782  1881.394       207.0509  751.6931 71.19825 766.1281 45.18865 -14.43500      84.32796 
1 1 1 12  2  2  o 420.6705 19.63064  541.5698       46.00734  547.4105       81.52052  538.8401       55.73098  420.3613 32.42634 420.9797 22.13550 -0.6184082     39.26127 
1 1 1 12  2  3  o 70.50440 6.039386  14.69722       2.519116  18.13518       3.792525  11.98273       3.369936  77.78993 8.151898 63.21888 8.913096 14.57106       12.07877 
1 1 1 12  2  4  o 202.0584 10.79136  123.3800       12.65713  121.3268       20.44229  124.6564       16.11836  200.5076 17.04717 203.6092 13.23662 -3.101639      21.58273 
1 1 1 12  2  5  o 201.1964 15.00708  133.6309       14.57912  103.8074       29.92492  142.9127       16.69436  184.3097 27.14803 218.0831 12.79975 -33.77333      30.01415 
1 1 1 12  2  6  o 549.5663 20.77090  927.2070       68.05826  853.7405       96.92274  998.6655       95.58895  527.4283 30.72670 571.7042 27.95696 -44.27582      41.54181 
1 1 1 12  2  7  o 454.0051 28.29257  692.0684       56.71750  564.0131       131.3601  721.4116       62.88088  419.7457 52.32763 488.2644 21.53363 -68.51871      56.58514 
1 1 1 12  2  8  o 519.2913 36.81393  893.7586       84.49254  804.9396       199.5380  913.1635       93.26672  491.4675 67.88667 547.1151 28.50373 -55.64764      73.62786 
1 1 1 12  2  9  o 729.7230 52.46381  1801.977       182.0662  1808.208       397.8645  1800.327       204.7634  702.6924 94.67245 756.7537 45.24301 -54.06128      104.9276 
1 1 1 12  2  10 o 324.8224 4.847526  315.7025       9.416995  315.7025       9.416995  0.000000       0.000000  324.8224 4.847526 ?        ?        ?              ?        
1 1 1 12  2  11 o 271.9858 14.19064  222.5353       23.08313  222.5353       23.08313  0.000000       0.000000  271.9858 14.19064 ?        ?        ?              ?        
1 1 1 12  2  12 o 350.0194 11.62050  369.6814       24.16977  316.1725       33.52215  427.6155       34.88073  323.4659 17.32834 376.5728 15.48782 -53.10690      23.24100 
1 1 1 12  2  13 o 50.85175 12.52658  2.549617       4.672901  14.90564       9.169847  -1.784613      5.430985  69.47009 20.59625 32.23341 14.26377 37.23668       25.05316 
1 1 1 12  2  14 o 317.2356 7.641448  280.4597       9.883727  272.8707       10.55898  334.1655       28.08919  301.8227 5.849569 332.6484 14.11912 -30.82568      15.28290 
1 1 1 12  2  15 o 431.8666 8.763959  504.1709       4.612721  502.9968       4.634834  626.3349       47.27726  410.0898 1.889770 453.6433 17.42575 -43.55350      17.52792 
1 1 1 12  2  16 o 273.7715 12.54224  238.0165       18.64593  206.0593       33.11220  252.8554       22.56341  258.4470 21.42250 289.0961 13.05017 -30.64911      25.08447 
1 1 1 12  2  17 o 222.6931 8.816870  150.3637       11.72845  143.8787       16.72961  156.6315       16.44707  217.8813 12.83866 227.5049 12.08791 -9.623642      17.63374 
1 1 1 12  2  18 o 237.4236 9.209135  171.9047       13.03484  160.8661       18.75431  182.2202       18.12966  229.8373 13.64377 245.0100 12.37256 -15.17268      18.41827 
1 1 1 12  2  19 o 142.9641 8.113601  62.54631       6.881346  56.46938       10.04244  67.92524       9.448113  136.1977 12.32887 149.7305 10.55088 -13.53273      16.22720 
1 1 1 12  2  20 o 253.0654 9.370278  196.3688       14.16380  192.6326       20.42837  199.8276       19.65528  250.5685 13.63204 255.5622 12.85986 -4.993698      18.74056 
1 1 1 12  2  21 o 217.8146 8.827631  146.1356       11.44023  133.4375       16.48863  157.9226       15.88604  208.3154 13.23479 227.3138 11.68540 -18.99843      17.65526 
1 1 1 12  2  22 o 152.5256 8.959281  72.26118       8.042516  67.45240       12.26786  75.88560       10.65052  147.5907 13.89836 157.4605 11.30975 -9.869812      17.91856 
1 1 1 12  2  23 o 101.2973 9.890620  33.65086       5.511488  43.66126       7.599090  22.54071       8.005633  119.4334 10.63872 83.16124 16.67678 36.27214       19.78124 
1 1 1 12  2  24 f 134.5880 18.33665  76.87970       9.547237  81.89243       10.26654  44.82082       25.96337  163.3842 10.50674 105.7919 35.13602 57.59232       36.67331 
1 1 1 12  2  25 o 116.7399 8.631968  42.81970       5.946874  46.76984       8.059690  38.09910       8.810699  123.1479 10.94322 110.3319 13.35251 12.81596       17.26394 
1 1 1 12  2  26 o 60.89473 11.79805  12.45646       4.492266  14.83770       6.194550  9.814934       6.524316  66.86953 15.74924 54.91992 17.57092 11.94961       23.59610 
1 1 1 12  2  27 o 83.73679 10.49042  22.37426       5.109028  20.02083       6.692680  25.66106       7.909264  77.97987 14.89378 89.49369 14.77738 -11.51382      20.98084 
1 1 1 12  2  28 o 63.52353 10.59595  13.94649       4.505517  21.97096       6.140463  4.587773       6.631339  83.28526 12.32783 43.76179 17.23721 39.52347       21.19191 
1 1 1 12  2  29 o 52.09184 14.32197  7.866743       5.635221  9.029687       12.06014  7.541914       6.373819  55.76459 22.79479 48.41908 17.34569 7.345512       28.64394 
1 1 1 12  2  30 o 77.21291 20.97800  30.47910       13.14483  29.45743       15.36748  33.26470       25.37502  79.07319 27.03442 75.35263 32.08499 3.720558       41.95601 
1 1 1 12  2  31 o 49.69636 11.85002  9.254190       4.312498  11.73649       5.928624  6.464926       6.284509  55.46849 16.58737 43.92422 16.92782 11.54426       23.70004 
1 1 1 12  2  32 o 73.04898 11.54753  20.94370       4.899703  21.06730       6.599797  20.79194       7.313485  74.39050 15.34375 71.70747 17.26125 2.683037       23.09505 
1 1 1 12  3  0  o 286.1388 12.40334  238.9044       20.45243  278.2862       34.82460  218.1687       25.26956  303.2471 19.20185 269.0304 15.70543 34.21674       24.80669 
1 1 1 12  3  1  o 370.0818 16.57889  423.5407       34.06351  398.0192       59.63975  435.8970       41.49822  360.4063 27.66924 379.7572 18.27162 -19.35095      33.15779 
1 1 1 12  3  2  o 368.2558 19.75770  394.0999       4.797688  393.9711       4.804810  437.4480       88.14510  362.9452 2.213548 373.5665 39.45336 -10.62134      39.51540 
1 1 1 12  3  3  o 249.6384 9.372676  186.6809       13.96303  204.5823       20.38174  170.8488       19.16757  260.8953 13.06257 238.3815 13.44461 22.51382       18.74535 
1 1 1 12  3  4  f 494.3690 18.40026  745.8027       54.20322  827.2892       77.33488  667.1204       75.99259  521.3714 24.80173 467.3667 27.18737 54.00470       36.80053 
1 1 1 12  3  5  o 83.87631 5.990853  20.60743       2.969068  24.33731       4.657260  18.05355       3.853737  90.12427 8.640572 77.62836 8.300712 12.49591       11.98171 
1 1 1 12  3  6  o 303.7574 23.25303  325.7041       30.87474  221.1482       68.83791  352.0336       34.54416  265.6490 43.32845 341.8658 16.89556 -76.21674      46.50607 
1 1 1 12  3  7  o 76.77332 12.23916  18.70561       3.380408  16.42868       11.52859  18.91978       3.535825  74.05859 23.32097 79.48803 7.437769 -5.429436      24.47832 
1 1 1 12  3  8  o 163.6314 11.33203  80.52592       10.45119  80.41911       12.79509  80.74005       18.11602  163.6428 13.07375 163.6200 18.51314 0.2281189E-01  22.66405 
1 1 1 12  3  9  o 464.2256 24.52211  654.5143       68.08212  654.5143       68.08212  0.000000       0.000000  464.2256 24.52211 ?        ?        ?              ?        
1 1 1 12  3  10 o 382.0226 13.56999  434.4836       30.60966  480.9474       48.07982  402.8156       39.69305  398.7369 20.16184 365.3082 18.16807 33.42871       27.13998 
1 1 1 12  3  11 o 490.4461 17.32756  708.9055       49.82208  942.4943       78.37485  550.5001       64.54099  556.3362 23.55554 424.5559 25.41876 131.7803       34.65511 
1 1 1 12  3  12 o 246.2188 12.87815  194.1993       17.03138  158.0457       30.27082  210.9449       20.60148  227.7119 22.22758 264.7256 13.01236 -37.01378      25.75630 
1 1 1 12  3  13 o 186.3660 9.544775  101.3282       9.795835  113.4801       18.18872  96.36352       11.62596  193.7053 15.70053 179.0268 10.85837 14.67848       19.08955 
1 1 1 12  3  14 o 350.6349 14.45210  376.1656       28.06469  375.4720       50.13004  376.4821       33.86992  348.9126 24.02344 352.3572 16.07255 -3.444611      28.90419 
1 1 1 12  3  15 o 243.1269 10.96954  181.3304       14.63146  174.6273       26.35455  184.3170       17.59157  239.0921 18.43079 247.1616 11.90083 -8.069458      21.93909 
1 1 1 12  3  16 o 271.9885 9.766811  226.2204       15.75081  201.7807       22.92050  248.0886       21.68116  257.6485 14.87477 286.3285 12.66111 -28.67999      19.53362 
1 1 1 12  3  17 o 228.2676 10.88194  148.8553       13.77873  186.9868       25.76080  133.5747       16.30748  246.7500 17.45644 209.7852 12.99767 36.96480       21.76389 
1 1 1 12  3  18 o 60.71640 11.92945  9.530107       4.795766  20.04904       7.937460  3.482478       6.018501  79.19246 17.24757 42.24034 16.48539 36.95212       23.85889 
1 1 1 12  3  19 o 211.9789 8.920863  137.0376       11.26145  137.6194       16.72415  136.5550       15.23237  212.1991 13.17815 211.7588 12.02762 0.4402313      17.84173 
1 1 1 12  3  20 o 49.78469 17.04789  7.212325       6.111059  0.000000       0.000000  7.212325       6.111059  ?        ?        49.78469 17.04789 ?              ?        
1 1 1 12  3  21 o 157.6248 10.92168  82.51052       9.373172  62.21261       15.74590  93.65079       11.66513  140.1102 18.79107 175.1394 11.13678 -35.02925      21.84335 
1 1 1 12  3  22 o 95.66315 16.93854  21.17463       6.529500  18.17330       6.870986  49.13744       20.97262  74.89922 15.83416 116.4271 29.94888 -41.52785      33.87708 
1 1 1 12  3  23 o 69.85149 16.45225  16.62693       6.498312  18.07039       6.790570  0.9322667      22.39131  74.51054 15.73218 65.19243 28.89989 9.318115       32.90449 
1 1 1 12  3  24 o 116.2864 8.326949  41.88471       5.758701  42.69328       7.794407  40.91285       8.545365  117.7458 11.06857 114.8270 12.44344 2.918839       16.65390 
1 1 1 12  3  25 o 107.4195 12.98030  38.21555       7.167782  37.78564       13.68058  38.37822       8.415297  103.9324 22.64925 110.9066 12.68720 -6.974190      25.96061 
1 1 1 12  3  26 o 172.4622 8.245226  92.41438       8.493109  90.15681       11.66229  94.96375       12.39314  170.3442 11.44748 174.5802 11.86971 -4.236038      16.49045 
1 1 1 12  3  27 o 64.05406 11.69489  14.21153       4.805499  19.89404       6.568525  7.667530       7.048876  77.71867 14.66955 50.38947 18.21776 27.32920       23.38979 
1 1 1 12  3  28 o 137.9304 12.73407  62.30610       9.446926  69.71856       17.99279  59.48507       11.09996  139.9454 21.49777 135.9154 13.65546 4.029984       25.46813 
1 1 1 12  3  29 o 70.62323 11.33943  17.86547       4.812671  21.81768       6.403748  12.73604       7.295378  81.87275 13.07822 59.37372 18.52811 22.49903       22.67886 
1 1 1 12  3  30 o 27.26872 12.82054  -4.223526      5.349601  0.000000       0.000000  -4.223526      5.349601  ?        ?        27.26872 12.82054 ?              ?        
1 1 1 12  3  31 o 67.52951 15.64824  17.88977       6.311400  28.93133       13.64335  14.88358       7.118915  74.37332 25.47256 60.68570 18.18292 13.68763       31.29649 
1 1 1 12  3  32 o 30.20316 9.901247  -1.800914      4.230046  -2.939662      6.614178  -1.012800      5.502457  30.45305 14.29772 29.95326 13.70088 0.4997959      19.80249 
1 1 1 12  4  0  o 826.0226 31.86463  2166.636       156.0029  2232.412       209.4620  2084.702       233.7781  843.5701 41.51814 808.4750 48.34938 35.09509       63.72926 
1 1 1 12  4  1  o 164.9575 7.566504  81.57776       7.459609  83.04133       10.78675  80.23626       10.32721  166.3675 10.84116 163.5474 10.55828 2.820084       15.13301 
1 1 1 12  4  2  o 294.8445 8.675161  220.1942       6.703871  216.1302       6.853305  310.3470       32.27871  268.7765 4.263462 320.9126 16.81834 -52.13605      17.35032 
1 1 1 12  4  3  o 188.2798 7.525052  103.5892       8.338954  121.9819       13.32097  91.73679       10.69341  201.6482 11.04575 174.9114 10.22238 26.73677       15.05010 
1 1 1 12  4  4  o 513.3223 17.40615  793.9177       51.80900  825.5109       85.01681  775.2542       65.34402  520.4781 27.31216 506.1665 21.58570 14.31161       34.81231 
1 1 1 12  4  5  o 193.9076 12.24952  116.8353       11.02030  107.6267       25.06912  119.0411       12.26939  188.5566 22.23059 199.2585 10.29579 -10.70189      24.49903 
1 1 1 12  4  6  o 197.2595 9.773574  105.0227       9.717018  139.7953       21.51074  96.10796       10.89162  215.4728 16.69231 179.0461 10.17141 36.42664       19.54715 
1 1 1 12  4  7  o 332.3514 19.44845  333.4522       38.65705  333.4522       38.65705  0.000000       0.000000  332.3514 19.44845 ?        ?        ?              ?        
1 1 1 12  4  8  o 682.9902 36.78588  1444.734       150.2595  1444.734       150.2595  0.000000       0.000000  682.9902 36.78588 ?        ?        ?              ?        
1 1 1 12  4  9  o 115.2753 8.144387  37.94151       5.476036  50.66335       8.976402  30.40053       6.911006  129.9135 11.55319 100.6371 11.48251 29.27640       16.28877 
1 1 1 12  4  10 o 119.3221 8.400641  42.50365       5.975640  39.19119       8.075454  46.51260       8.883946  114.2188 11.82179 124.4253 11.93853 -10.20656      16.80128 
1 1 1 12  4  11 o 134.9886 15.76950  55.00937       12.73096  55.00937       12.73096  0.000000       0.000000  134.9886 15.76950 ?        ?        ?              ?        
1 1 1 12  4  12 o 90.05985 11.05086  26.75624       4.582586  22.07629       9.991319  28.00302       5.157007  83.52194 20.21886 96.59776 8.926565 -13.07582      22.10172 
1 1 1 12  4  13 o 504.7273 19.35328  794.4121       54.03682  783.6609       96.21078  799.3665       65.31119  498.5043 32.27071 510.9502 21.37286 -12.44592      38.70657 
1 1 1 12  4  14 o 96.18006 10.45572  26.88759       4.969593  31.53087       10.52802  25.55638       5.637144  100.2060 18.23933 92.15413 10.22817 8.051865       20.91144 
1 1 1 12  4  15 o 158.0273 10.57814  81.44289       8.740071  63.66809       16.00520  88.99552       10.43298  144.1662 18.56314 171.8884 10.14882 -27.72220      21.15629 
1 1 1 12  4  16 o 65.59265 11.45630  14.34774       4.379072  9.658872       8.073902  16.30192       5.212329  57.78109 19.59632 73.40421 11.87311 -15.62311      22.91259 
1 1 1 12  4  17 o 341.5004 11.27884  356.5279       23.00216  378.7336       33.62353  336.9931       31.53662  351.4423 15.99716 331.5584 15.90409 19.88388       22.55768 
1 1 1 12  4  18 o 202.6667 11.07604  123.7637       12.14014  132.6409       22.97110  120.3234       14.30043  206.4309 18.60633 198.9024 12.02161 7.528519       22.15208 
1 1 1 12  4  19 o 213.6600 16.34651  142.7257       19.97201  133.7055       24.56530  160.3136       34.30206  205.8484 19.95392 221.4716 25.89738 -15.62320      32.69302 
1 1 1 12  4  20 o 98.71292 9.608076  31.70406       5.211346  25.09254       8.271848  36.05532       6.710574  88.53626 16.21967 108.8896 10.30450 -20.35332      19.21615 
1 1 1 12  4  21 o 135.7139 12.59132  62.31054       8.776859  67.89590       10.59252  50.07628       15.67700  148.7928 11.90341 122.6351 22.19175 26.15770       25.18263 
1 1 1 12  4  22 o 59.20735 11.03220  12.18633       3.919314  7.664024       7.162376  14.11928       4.682594  51.65684 18.39992 66.75787 12.17706 -15.10103      22.06440 
1 1 1 12  4  23 o 118.6391 9.117814  44.02148       6.414841  48.18086       8.840025  39.39502       9.323153  124.9487 11.82975 112.3295 13.87787 12.61922       18.23563 
1 1 1 12  4  24 f 136.6798 8.093990  56.97678       6.566477  67.57052       9.897636  48.64803       8.776009  147.9812 11.18352 125.3784 11.70383 22.60278       16.18798 
1 1 1 12  4  25 o 82.63885 13.98052  21.83346       6.276831  27.63120       11.96197  19.63052       7.373514  88.40747 22.55178 76.87024 16.52989 11.53723       27.96104 
1 1 1 12  4  26 o 64.04990 11.17159  13.60386       4.375085  18.61817       6.340829  9.047401       6.044418  75.35911 14.59631 52.74068 16.91644 22.61843       22.34319 
1 1 1 12  4  27 o 134.9113 13.47101  64.91292       9.243454  54.12786       16.70692  69.67073       11.09657  121.3659 23.86779 148.4566 12.49806 -27.09071      26.94203 
1 1 1 12  4  28 o 71.30614 14.39642  18.94848       5.987250  16.56962       12.52618  19.65290       6.816308  66.59416 24.25326 76.01810 15.51797 -9.423943      28.79285 
1 1 1 12  4  29 o 60.98231 14.53801  13.69541       5.861536  14.18825       11.59895  13.52639       6.792722  61.00294 23.12099 60.96169 17.63050 0.4125214E-01  29.07601 
1 1 1 12  4  30 o 66.12300 17.69277  16.70223       7.134133  0.000000       0.000000  16.70223       7.134133  ?        ?        66.12300 17.69277 ?              ?        
1 1 1 12  4  31 o 38.47822 15.58601  4.288014       5.576760  0.000000       0.000000  4.288014       5.576760  ?        ?        38.47822 15.58601 ?              ?        
1 1 1 12  5  0  o 99.33228 7.927802  30.26502       4.578699  37.65737       6.397476  22.50191       6.555948  112.0915 9.543102 86.57303 12.66212 25.51851       15.85560 
1 1 1 12  5  1  o 280.1253 10.73835  233.9643       17.86485  252.7190       27.26716  219.8588       23.64720  289.8177 15.73145 270.4329 14.62089 19.38489       21.47671 
1 1 1 12  5  2  o 120.9557 8.412115  44.52249       5.992593  51.77001       8.312163  36.67861       8.647385  131.3949 10.57765 110.5165 13.08312 20.87836       16.82423 
1 1 1 12  5  3  o 162.7150 7.118254  80.00014       6.858127  73.98440       10.21109  84.94391       9.256708  157.0642 10.87047 168.3658 9.192984 -11.30159      14.23651 
1 1 1 12  5  4  o 172.5491 11.49888  87.07151       10.56665  95.24522       20.65873  84.17546       12.29693  177.6346 19.44598 167.4637 12.27806 10.17087       22.99776 
1 1 1 12  5  5  o 302.3553 11.00361  277.1359       19.62963  260.8829       29.81803  289.5670       26.07746  294.3015 16.94104 310.4090 14.04704 -16.10745      22.00723 
1 1 1 12  5  6  o 279.6479 4.272714  233.9630       7.145977  233.9630       7.145977  0.000000       0.000000  279.6479 4.272714 ?        ?        ?              ?        
1 1 1 12  5  7  o 323.7759 4.284838  313.6371       8.297079  313.6371       8.297079  0.000000       0.000000  323.7759 4.284838 ?        ?        ?              ?        
1 1 1 12  5  8  o 225.8171 9.469672  150.6536       12.65917  172.6315       19.69215  135.1739       16.52657  239.5756 13.74372 212.0586 13.03108 27.51703       18.93934 
1 1 1 12  5  9  o 203.3794 8.698451  125.6519       10.46549  108.3024       15.15356  141.4734       14.47090  189.7194 13.35539 217.0393 11.14836 -27.31987      17.39690 
1 1 1 12  5  10 o 522.0660 10.72721  725.4443       4.791240  724.5092       4.802307  927.6246       70.61393  492.1989 1.631409 551.9330 21.39231 -59.73404      21.45443 
1 1 1 12  5  11 o 382.9304 15.78099  440.1214       33.81869  472.7443       60.31790  425.1644       40.84203  391.6581 25.75092 374.2027 18.24963 17.45538       31.56199 
1 1 1 12  5  12 o 523.1129 18.97839  857.5524       54.76330  827.1348       97.41528  871.6069       66.21713  512.3905 31.78921 533.8354 20.74038 -21.44489      37.95678 
1 1 1 12  5  13 o 237.9670 10.99816  168.3457       14.51428  181.1741       26.36290  162.7659       17.38659  243.7330 18.08558 232.2010 12.51999 11.53204       21.99633 
1 1 1 12  5  14 o 331.7216 14.16185  338.5861       26.09980  337.4339       46.30383  339.1226       31.59766  329.6030 23.48981 333.8403 15.82595 -4.237305      28.32370 
1 1 1 12  5  15 f 41.72717 11.08651  3.948978       3.575864  4.079840       6.288087  3.886433       4.347217  44.11600 16.95082 39.33833 14.29378 4.777672       22.17301 
1 1 1 12  5  16 o 151.7046 8.240758  69.94088       7.131325  68.96732       11.99898  70.47257       8.867347  150.5850 13.32344 152.8241 9.701872 -2.239105      16.48152 
1 1 1 12  5  17 o 230.0757 17.16975  166.3651       17.06320  172.2581       43.02791  165.2654       18.58720  227.4113 31.63675 232.7401 13.35354 -5.328766      34.33950 
1 1 1 12  5  18 o 126.0933 15.58849  61.81855       8.194924  36.41268       19.06479  67.57664       9.076204  102.8825 29.47350 149.3041 10.16451 -46.42157      31.17699 
1 1 1 12  5  19 o 262.3902 19.65031  231.3968       28.31927  234.1323       34.25803  225.4937       50.32552  270.6873 21.16159 254.0931 33.11686 16.59415       39.30062 
1 1 1 12  5  20 o 38.49108 11.52532  0.7224643      4.593676  1.392050       6.381862  0.2537811E-02  6.617417  39.20238 16.35547 37.77979 16.24285 1.422596       23.05063 
1 1 1 12  5  21 o 111.1706 8.405618  37.13742       5.449733  41.72227       8.934387  34.42078       6.877308  116.2624 12.84929 106.0788 10.84036 10.18367       16.81124 
1 1 1 12  5  22 o 181.4364 8.844922  102.2059       9.511867  98.47208       14.27543  105.1873       12.75605  177.9956 13.41015 184.8773 11.53683 -6.881653      17.68984 
1 1 1 12  5  23 o 188.4125 10.56906  110.8577       10.71769  114.4385       20.18111  109.4510       12.64886  188.3853 17.91231 188.4397 11.22361 -0.5433655E-01 21.13813 
1 1 1 12  5  24 o 112.8573 8.778721  40.37725       5.653226  37.02679       9.279062  42.35496       7.129075  108.3215 14.32330 117.3932 10.15416 -9.071617      17.55744 
1 1 1 12  5  25 o 50.76974 11.37741  8.662396       4.210959  1.610049       7.640647  11.73895       5.046558  41.78603 17.69152 59.75346 14.31056 -17.96743      22.75483 
1 1 1 12  5  26 o 61.88977 11.10135  12.72889       3.962959  13.05872       6.826898  12.56127       4.866910  61.91876 17.60275 61.86079 13.53155 0.5797195E-01  22.20269 
1 1 1 12  5  27 o 51.83298 12.63924  8.364974       5.215537  1.964214       8.007930  13.08026       6.873190  42.29654 18.01740 61.36942 17.73063 -19.07288      25.27848 
1 1 1 12  5  28 o 96.56819 12.34776  33.29254       6.726599  28.06701       10.45838  36.97940       8.784710  86.89488 20.46261 106.2415 13.82569 -19.34661      24.69551 
1 1 1 12  5  29 o 40.12552 14.96186  4.852201       4.814576  0.000000       0.000000  4.852201       4.814576  ?        ?        40.12552 14.96186 ?              ?        
1 1 1 12  5  30 o 41.68626 16.65968  5.267882       6.278967  5.267882       6.278967  0.000000       0.000000  41.68626 16.65968 ?        ?        ?              ?        
1 1 1 12  5  31 o 31.17327 9.853206  0.1717003      3.759116  0.3330433      5.235851  0.5995089E-04  5.400350  31.21023 13.89781 31.13630 13.97117 0.7392693E-01  19.70641 
1 1 1 12  6  0  o 338.3205 21.73262  346.4149       43.97305  346.4149       43.97305  0.000000       0.000000  338.3205 21.73262 ?        ?        ?              ?        
1 1 1 12  6  1  o 307.4131 12.42781  282.0351       22.00486  295.1816       36.77697  274.7040       27.46324  312.6318 19.66964 302.1945 15.19564 10.43723       24.85563 
1 1 1 12  6  2  o 192.3550 11.87474  111.0499       13.66073  0.000000       0.000000  111.0499       13.66073  ?        ?        192.3550 11.87474 ?              ?        
1 1 1 12  6  3  o 277.1525 14.08820  230.9131       23.35181  0.000000       0.000000  230.9131       23.35181  ?        ?        277.1525 14.08820 ?              ?        
1 1 1 12  6  4  o 194.8207 8.627575  113.7314       10.05241  113.7314       10.05241  0.000000       0.000000  194.8207 8.627575 ?        ?        ?              ?        
1 1 1 12  6  5  o 152.3524 14.70701  69.84872       13.40047  69.84872       13.40047  0.000000       0.000000  152.3524 14.70701 ?        ?        ?              ?        
1 1 1 12  6  6  o 436.4845 17.29334  563.7250       42.45466  629.9981       75.65768  533.2661       51.29110  453.4435 27.89867 419.5256 20.44265 33.91791       34.58667 
1 1 1 12  6  7  o 569.7397 19.25380  984.7858       61.20140  1027.050       109.0036  965.3287       73.95918  576.0415 31.64032 563.4379 21.94824 12.60358       38.50760 
1 1 1 12  6  8  o 245.7982 12.32750  181.7377       18.12174  0.000000       0.000000  181.7377       18.12174  ?        ?        245.7982 12.32750 ?              ?        
1 1 1 12  6  9  o 282.4764 10.07410  241.4975       16.83402  235.2965       25.58659  246.2302       22.35343  279.0717 15.33029 285.8812 13.07412 -6.809448      20.14821 
1 1 1 12  6  10 o 316.8287 10.02730  304.1405       18.80486  295.8768       28.49968  310.5125       25.02586  312.7636 15.23623 320.8937 13.04012 -8.130066      20.05461 
1 1 1 12  6  11 o 162.5530 7.880772  74.31326       7.305319  97.55795       12.93371  63.42325       8.852694  179.8942 12.02152 145.2119 10.19359 34.68234       15.76154 
1 1 1 12  6  12 o 318.7706 11.21793  309.3049       21.19842  304.0232       32.01519  313.4282       28.28780  315.9911 16.94084 321.5501 14.70971 -5.558929      22.43586 
1 1 1 12  6  13 o 145.0504 8.956337  66.88469       7.346111  50.93461       11.55637  77.70029       9.516235  129.4737 14.92429 160.6272 9.906036 -31.15346      17.91267 
1 1 1 12  6  14 o 386.4900 12.10132  454.3706       27.82113  488.1162       42.06067  428.1219       37.09547  398.8738 17.63171 374.1061 16.57982 24.76764       24.20263 
1 1 1 12  6  15 o 383.8032 25.75241  484.2692       37.99347  509.6400       108.1234  480.6953       40.58137  372.2989 48.56033 395.3074 17.16506 -23.00851      51.50481 
1 1 1 12  6  16 o 97.59962 14.79166  40.17482       6.550638  13.89965       16.95428  44.78554       7.102167  73.47710 27.92834 121.7221 9.756073 -48.24503      29.58333 
1 1 1 12  6  17 o 235.8357 16.72726  153.4046       18.08451  140.6778       19.68105  222.4373       45.83708  213.5700 15.40855 258.1013 29.69480 -44.53133      33.45452 
1 1 1 12  6  18 o 180.0319 13.09724  100.5966       13.05228  98.38163       15.68072  105.5929       23.55117  178.4957 14.68899 181.5681 21.68835 -3.072433      26.19449 
1 1 1 12  6  19 o 197.9636 8.723855  118.2757       10.05003  128.6103       16.48302  112.1602       12.67957  204.2439 13.49402 191.6833 11.06047 12.56056       17.44771 
1 1 1 12  6  20 o 329.0833 14.76036  347.7996       26.09204  357.1251       49.01208  344.1114       30.82277  326.4994 25.10004 331.6671 15.53899 -5.167755      29.52071 
1 1 1 12  6  21 o 88.42535 10.56953  24.54858       5.454413  27.18159       8.269064  22.52062       7.257050  93.17581 14.83908 83.67489 15.05528 9.500923       21.13906 
1 1 1 12  6  22 o 253.6196 9.936464  200.1809       15.02015  179.7550       20.43758  224.1706       22.14888  239.4555 14.27113 267.7838 13.82997 -28.32832      19.87293 
1 1 1 12  6  23 o 100.7037 12.99538  31.22602       7.061288  39.65405       13.22339  27.86402       8.351764  107.5630 21.30925 93.84435 14.88071 13.71869       25.99076 
1 1 1 12  6  24 o 96.44538 12.02967  29.75508       5.663299  32.04055       11.93419  29.09082       6.433873  95.95556 21.34680 96.93520 11.09800 -0.9796448     24.05933 
1 1 1 12  6  25 o 102.7477 9.567340  33.74155       5.519330  32.39093       9.467072  34.43700       6.793271  100.1322 15.80869 105.3633 10.78060 -5.231186      19.13468 
1 1 1 12  6  26 o 103.5723 9.940429  36.04351       5.645137  29.71663       9.079338  40.03075       7.207687  93.82603 16.79701 113.3186 10.63527 -19.49255      19.88086 
1 1 1 12  6  27 o 50.40461 12.98294  8.037721       4.455555  5.335833       10.76579  8.596154       4.894388  50.37588 21.14604 50.43334 15.06892 -0.5746078E-01 25.96589 
1 1 1 12  6  28 o 84.87338 14.73308  30.11174       7.944651  17.89766       13.20482  37.04139       9.946212  65.87970 24.73630 103.8671 16.01155 -37.98737      29.46616 
1 1 1 12  6  29 o 34.24398 11.21869  -3.485995      5.608479  -13.20434      10.10664  0.8384417      6.741794  32.18367 15.74306 36.30430 15.98725 -4.120636      22.43738 
1 1 1 12  6  30 o 40.85749 11.50270  5.435522       4.161582  2.302625       8.012285  6.592950       4.870018  39.00383 17.28916 42.71116 15.17673 -3.707333      23.00540 
1 1 1 12  7  0  o 263.0301 16.35321  209.1497       19.64430  212.2519       46.63668  208.4806       21.65953  262.8008 29.67254 263.2594 13.75684 -0.4586487     32.70642 
1 1 1 12  7  1  o 154.2301 17.39341  71.81623       16.04354  71.81623       16.04354  0.000000       0.000000  154.2301 17.39341 ?        ?        ?              ?        
1 1 1 12  7  2  o 286.6321 31.22408  253.5352       53.52552  253.5352       53.52552  0.000000       0.000000  286.6321 31.22408 ?        ?        ?              ?        
1 1 1 12  7  3  o 74.16436 8.893654  16.49231       3.944771  16.49231       3.944771  0.000000       0.000000  74.16436 8.893654 ?        ?        ?              ?        
1 1 1 12  7  4  o 152.8069 7.379086  69.73288       6.601810  68.35467       8.470404  71.86569       10.53710  150.9509 9.382574 154.6629 11.39171 -3.711945      14.75817 
1 1 1 12  7  5  o 159.6287 7.359527  76.47962       6.965635  76.23508       9.257474  76.79875       10.57533  159.3778 9.712217 159.8796 11.05999 -0.5018158     14.71905 
1 1 1 12  7  6  o 228.2350 8.567101  157.5849       11.62322  167.3929       15.92551  146.4052       17.00274  235.9685 11.28477 220.5016 12.89321 15.46690       17.13420 
1 1 1 12  7  7  o 179.6802 7.207356  96.16003       7.702114  89.37762       10.25418  104.9400       11.66693  172.4944 9.939846 186.8660 10.43951 -14.37161      14.41471 
1 1 1 12  7  8  o 232.4470 9.320783  162.7881       12.90908  144.2714       17.90777  182.8195       18.62578  218.6222 13.69622 246.2718 12.64600 -27.64960      18.64157 
1 1 1 12  7  9  o 338.0373 20.51307  344.5351       28.41873  376.3307       77.72758  339.6288       30.53268  341.2258 38.08789 334.8487 15.24650 6.377075       41.02613 
1 1 1 12  7  10 o 59.22340 8.593044  10.91825       2.940068  9.654159       4.039443  12.34228       4.287395  55.47438 12.47773 62.97241 11.81812 -7.498028      17.18609 
1 1 1 12  7  11 f 273.0405 10.85341  230.9409       17.21547  169.6219       24.43302  291.3973       24.26058  235.7388 17.33005 310.3422 13.07116 -74.60338      21.70682 
1 1 1 12  7  12 o 237.5177 8.967767  171.1372       12.70807  164.8830       18.40584  176.8344       17.56732  233.2418 13.19480 241.7935 12.14827 -8.551727      17.93553 
1 1 1 12  7  13 o 202.9026 9.063702  125.7186       10.92406  137.4233       15.12773  112.9640       15.79154  213.0436 11.87296 192.7616 13.69802 20.28194       18.12740 
1 1 1 12  7  14 o 167.1165 12.51780  80.27707       9.076517  95.25286       23.75682  77.71744       9.821606  173.8804 22.84501 160.3526 10.24142 13.52777       25.03560 
1 1 1 12  7  15 o 116.8140 11.51008  41.25847       7.601152  29.18666       9.924667  58.38650       11.82179  95.56140 18.02649 138.0665 14.31689 -42.50513      23.02016 
1 1 1 12  7  16 f 192.8776 13.38054  116.8996       13.92407  117.2989       16.52261  115.9211       25.86487  195.4230 14.13698 190.3323 22.72226 5.090744       26.76108 
1 1 1 12  7  17 o 102.2006 8.673325  32.42221       4.862207  30.72902       8.711896  33.18823       5.859732  99.75275 14.60298 104.6484 9.362650 -4.895668      17.34665 
1 1 1 12  7  18 o 109.0015 7.969888  34.46400       4.973255  42.74198       8.674712  30.41110       6.069815  118.0369 12.28828 99.96619 10.15257 18.07069       15.93978 
1 1 1 12  7  19 o 249.2543 9.702450  193.0194       14.41628  206.0857       20.13192  179.2672       20.65347  258.3636 13.02889 240.1450 14.38048 18.21863       19.40490 
1 1 1 12  7  20 o 40.79098 10.87390  1.828991       3.129127  8.839462       6.973875  0.6183313E-01  3.501372  53.75300 18.21260 27.82896 11.88560 25.92404       21.74780 
1 1 1 12  7  21 o 60.77533 13.87544  9.397002       3.618573  14.98617       13.22685  8.944839       3.762098  68.77064 24.94119 52.78002 12.16750 15.99062       27.75087 
1 1 1 12  7  22 o 145.6747 11.13175  69.04504       9.428593  82.01630       12.91112  54.22317       13.80145  161.9213 13.33257 129.4281 17.82993 32.49315       22.26350 
1 1 1 12  7  23 o 35.18943 10.07403  1.306285       3.628583  -7.470901      6.920359  4.634340       4.261340  30.11483 14.28511 40.26403 14.20846 -10.14920      20.14807 
1 1 1 12  7  24 o 113.1563 13.40129  50.25175       7.518594  26.81988       13.16403  61.59604       9.159548  85.37601 24.50081 140.9366 10.86686 -55.56055      26.80258 
1 1 1 12  7  25 o 100.2109 12.55405  31.74064       7.523937  0.000000       0.000000  31.74064       7.523937  ?        ?        100.2109 12.55405 ?              ?        
1 1 1 12  7  26 o 36.93301 11.26731  0.6488869      4.523282  1.409575       6.667003  0.9639748E-04  6.157148  38.53105 16.42724 35.33498 15.42578 3.196072       22.53462 
1 1 1 12  7  27 o 32.57609 15.42323  -6.778750      7.991970  -6.778750      7.991970  0.000000       0.000000  32.57609 15.42323 ?        ?        ?              ?        
1 1 1 12  7  28 o 39.04009 10.15109  4.357718       3.527441  -2.113184      6.184828  7.477387       4.294371  31.77934 14.53228 46.30085 14.17716 -14.52152      20.30219 
1 1 1 12  7  29 o 68.26288 12.54269  18.60028       4.799234  17.60308       10.14882  18.88751       5.446720  61.88875 21.91769 74.63700 12.20210 -12.74825      25.08538 
1 1 1 12  7  30 o 44.72720 13.16951  6.825803       4.597282  8.314734       13.25640  6.622251       4.901466  47.38107 21.51449 42.07333 15.19444 5.307732       26.33903 
1 1 1 12  8  0  f 212.7471 13.14111  136.3617       16.72023  136.3617       16.72023  0.000000       0.000000  212.7471 13.14111 ?        ?        ?              ?        
1 1 1 12  8  1  o 154.7679 12.57343  72.12514       11.63806  72.12514       11.63806  0.000000       0.000000  154.7679 12.57343 ?        ?        ?              ?        
1 1 1 12  8  2  o 168.8680 9.293035  85.60445       9.385365  85.60445       9.385365  0.000000       0.000000  168.8680 9.293035 ?        ?        ?              ?        
1 1 1 12  8  3  o 102.7666 7.618058  31.33143       4.454943  30.42640       5.473596  33.10741       7.667597  100.6771 9.090665 104.8561 12.22698 -4.179008      15.23612 
1 1 1 12  8  4  o 320.2337 9.932512  308.8962       18.99870  295.3439       26.08189  324.2157       27.73024  312.7907 13.94244 327.6767 14.15018 -14.88602      19.86502 
1 1 1 12  8  5  o 148.2399 7.677263  65.87534       6.753801  64.28168       8.961314  67.97075       10.27566  146.2210 10.24744 150.2589 11.43466 -4.037811      15.35453 
1 1 1 12  8  6  o 205.4004 8.097497  126.9853       9.937012  135.2332       14.24617  119.1699       13.86758  211.9185 11.24044 198.8823 11.65892 13.03619       16.19499 
1 1 1 12  8  7  o 219.9836 8.923161  142.9305       11.61117  170.5675       18.06943  123.4922       15.15397  237.6912 12.71115 202.2760 12.52668 35.41521       17.84632 
1 1 1 12  8  8  o 162.8764 6.659822  79.47846       6.473924  75.00254       8.817377  84.71348       9.535789  157.9284 9.335402 167.8244 9.500695 -9.895996      13.31964 
1 1 1 12  8  9  o 380.1144 11.33497  438.5894       25.72435  406.4629       35.37125  474.6600       37.47968  365.3145 16.18964 394.9143 15.86890 -29.59973      22.66994 
1 1 1 12  8  10 o 416.4381 12.03241  529.3942       29.93822  509.4856       41.24153  551.5725       43.52909  408.2432 16.89155 424.6330 17.14035 -16.38983      24.06483 
1 1 1 12  8  11 o 241.8483 9.235284  177.8455       13.29315  181.2217       18.03961  173.8340       19.66395  244.5568 12.33392 239.1398 13.74904 5.416946       18.47057 
1 1 1 12  8  12 o 120.2073 9.249430  44.60070       6.362772  41.53006       10.45753  46.40563       8.017603  116.5568 15.00185 123.8577 10.82369 -7.300865      18.49886 
1 1 1 12  8  13 o 197.1738 12.99149  118.1355       12.05886  116.5659       13.39704  124.8359       27.67987  196.0037 11.42873 198.3439 23.33452 -2.340225      25.98299 
1 1 1 12  8  14 o 68.35808 11.69799  15.05478       4.745648  16.77013       6.646632  13.27093       6.778016  72.42317 15.79061 64.29298 17.26349 8.130188       23.39597 
1 1 1 12  8  15 o 164.5830 8.177940  83.20547       7.937171  78.11771       12.05715  87.09642       10.54410  159.8137 12.61492 169.3523 10.41051 -9.538605      16.35588 
1 1 1 12  8  16 o 217.2666 8.974244  144.6701       11.65560  138.9705       16.23938  150.7259       16.73900  212.8279 12.75835 221.7054 12.62429 -8.877457      17.94849 
1 1 1 12  8  17 o 262.3557 9.740897  209.3627       15.13456  254.9662       22.94601  174.2469       20.13535  287.5075 13.34479 237.2039 14.19355 50.30363       19.48179 
1 1 1 12  8  18 o 59.97847 11.39721  12.56503       4.072545  6.386936       8.576645  14.36355       4.627515  51.50137 19.79467 68.45557 11.30297 -16.95420      22.79443 
1 1 1 12  8  19 o 62.43237 11.77492  10.23849       3.627201  17.80496       8.804597  8.691840       3.980691  72.87136 19.72174 51.99337 12.87045 20.87799       23.54985 
1 1 1 12  8  20 o 184.4339 8.819816  105.7531       9.351398  104.4217       15.43706  106.5249       11.75337  182.5772 14.13747 186.2906 10.54934 -3.713470      17.63963 
1 1 1 12  8  21 o 204.3887 9.587617  134.4846       11.20911  116.0776       17.91507  146.3263       14.36919  190.9955 15.68372 217.7819 11.03225 -26.78648      19.17523 
1 1 1 12  8  22 o 159.6955 14.84402  87.72057       10.12192  82.81190       23.80711  88.80367       11.18300  149.9615 27.56048 169.4296 11.03628 -19.46815      29.68804 
1 1 1 12  8  23 o 42.74653 13.48900  0.7845984      5.445826  -6.971290      14.61669  2.034752       5.868336  47.24925 21.86967 38.24382 15.79652 9.005432       26.97800 
1 1 1 12  8  24 o 74.55571 14.39919  14.55604       4.293892  27.93543       14.54276  13.27826       4.494260  85.07063 26.09617 64.04080 12.17934 21.02982       28.79838 
1 1 1 12  8  25 o 137.1713 15.38509  65.52424       12.01364  48.69703       15.62247  89.87533       18.79329  113.5531 23.76683 160.7896 19.54333 -47.23650      30.77018 
1 1 1 12  8  26 o 138.5672 12.25293  70.45163       8.400384  56.30583       15.46134  76.37624       10.00607  121.9644 22.00637 155.1699 10.78226 -33.20548      24.50586 
1 1 1 12  8  27 o 73.41287 11.10957  18.06078       4.444062  22.80820       8.085612  16.00588       5.319612  78.53890 17.64461 68.28684 13.50401 10.25206       22.21914 
1 1 1 12  8  28 o 99.97088 12.03700  36.72975       5.743266  38.10851       12.02094  36.32194       6.537701  94.47400 21.72854 105.4678 10.36475 -10.99376      24.07400 
1 1 1 12  8  29 o 56.88319 11.18011  14.62586       4.325369  5.352303       9.803326  16.86753       4.819880  43.45216 19.19921 70.31422 11.46164 -26.86205      22.36021 
1 1 1 12  9  0  o 422.8865 13.69740  546.8240       34.62303  536.2793       49.47492  556.9445       48.46928  418.7053 19.75742 427.0677 18.97682 -8.362396      27.39481 
1 1 1 12  9  1  o 258.8423 9.822237  202.4684       15.19124  206.5397       22.04290  198.7857       20.96492  261.2724 14.10681 256.4121 13.67125 4.860291       19.64447 
1 1 1 12  9  2  o 181.6330 11.86095  99.49168       12.88429  0.000000       0.000000  99.49168       12.88429  ?        ?        181.6330 11.86095 ?              ?        
1 1 1 12  9  3  o 112.8040 7.750246  38.71955       5.098213  40.21682       6.595021  36.49605       8.036811  115.6430 9.535653 109.9650 12.22033 5.678047       15.50049 
1 1 1 12  9  4  o 45.05773 10.14154  6.117555       3.091392  7.112194       3.943992  4.532880       4.978214  47.80000 13.30653 42.31546 15.30816 5.484535       20.28308 
1 1 1 12  9  5  o 263.6592 9.438413  209.9997       14.79994  206.6835       19.83920  214.1609       22.22372  261.4697 12.68693 265.8487 13.97771 -4.378937      18.87683 
1 1 1 12  9  6  o 245.8011 9.566864  184.0093       13.95336  174.2328       20.74115  192.0919       18.85893  239.5734 14.47598 252.0288 12.51182 -12.45538      19.13373 
1 1 1 12  9  7  o 136.5551 8.071759  57.37925       6.437581  62.54290       8.496550  50.41984       9.863942  144.0772 9.860549 129.0331 12.78213 15.04408       16.14352 
1 1 1 12  9  8  o 202.7911 8.597362  125.4504       10.34070  134.9059       14.11986  114.5127       15.18619  211.2896 11.17393 194.2927 13.06911 16.99687       17.19472 
1 1 1 12  9  9  o 211.5512 8.124712  134.6137       10.24619  122.1466       13.89546  149.4701       15.16870  200.8665 11.56696 222.2360 11.41268 -21.36946      16.24942 
1 1 1 12  9  10 o 169.4948 10.92921  86.95824       11.07877  0.000000       0.000000  86.95824       11.07877  ?        ?        169.4948 10.92921 ?              ?        
1 1 1 12  9  11 o 70.32963 11.33501  15.00727       4.767675  15.00727       4.767675  0.000000       0.000000  70.32963 11.33501 ?        ?        ?              ?        
1 1 1 12  9  12 o 275.4989 13.19399  231.9784       21.73913  231.9784       21.73913  0.000000       0.000000  275.4989 13.19399 ?        ?        ?              ?        
1 1 1 12  9  13 o 162.0435 7.882267  77.43938       7.518767  65.44750       9.668775  95.78478       11.95890  146.6923 11.02092 177.3948 11.27208 -30.70248      15.76453 
1 1 1 12  9  14 o 271.7686 9.929189  228.4015       16.07188  239.7895       22.14247  215.7213       23.36492  279.3947 13.25139 264.1425 14.79039 15.25214       19.85838 
1 1 1 12  9  15 o 155.9883 8.314178  73.92640       7.726199  66.27259       10.45175  83.14809       11.47243  147.1144 11.87920 164.8623 11.63558 -17.74785      16.62836 
1 1 1 12  9  16 o 88.00241 9.477974  23.81097       4.967692  25.26248       7.443270  22.64511       6.670794  90.32732 13.77839 85.67750 13.01860 4.649818       18.95595 
1 1 1 12  9  17 o 116.4783 9.022841  40.88321       6.103391  29.06364       8.032331  57.03077       9.388459  96.69488 13.88967 136.2616 11.52058 -39.56675      18.04568 
1 1 1 12  9  18 o 70.22047 10.15174  15.97268       3.991626  14.79494       6.771183  16.59994       4.941556  66.96971 16.90436 73.47124 11.24605 -6.501526      20.30347 
1 1 1 12  9  19 o 265.3528 10.01898  220.9192       15.89531  220.8464       22.21970  220.9955       22.74835  265.4593 13.99568 265.2462 14.34017 0.2131348      20.03795 
1 1 1 12  9  20 f 38.11446 11.22225  0.6541805      3.548483  5.356362       7.760465  -0.5888343     3.990030  47.86900 18.70930 28.35993 12.39829 19.50906       22.44450 
1 1 1 12  9  21 o 150.5992 16.28221  87.64149       9.679290  64.04430       23.37759  92.52372       10.63357  127.9034 30.90588 173.2950 10.25998 -45.39162      32.56441 
1 1 1 12  9  22 o 67.47022 15.13272  8.312235       4.258032  30.65941       15.27604  6.429694       4.433755  89.84441 26.57091 45.09603 14.49081 44.74838       30.26544 
1 1 1 12  9  23 o 150.8966 12.14149  74.60398       10.33258  73.05454       12.66043  77.69457       17.88060  151.0073 14.01858 150.7859 19.82782 0.2214355      24.28298 
1 1 1 12  9  24 o 71.82768 13.47196  18.79285       5.689435  16.78990       10.18331  19.70179       6.859958  67.43742 21.98596 76.21795 15.57539 -8.780533      26.94392 
1 1 1 12  9  25 o 134.6814 11.36469  61.50706       7.863035  61.16428       15.49726  61.62590       9.124802  130.1237 19.91371 139.2390 10.95762 -9.115280      22.72939 
1 1 1 12  9  26 o 149.5900 8.835168  73.00172       7.696574  77.44871       12.48929  70.27882       9.772840  151.7331 13.76294 147.4470 11.08252 4.286102       17.67034 
1 1 1 12  9  27 o 44.38990 12.35717  5.440050       5.463083  -2.924721      8.549209  11.21312       7.102354  35.49634 16.53057 53.28345 18.37222 -17.78711      24.71434 
1 1 1 12  9  28 o 55.94765 12.11658  12.94775       4.516183  10.77018       6.658331  14.80315       6.146075  50.94603 17.77597 60.94927 16.47000 -10.00324      24.23316 
1 1 1 12  10 0  o 159.8202 8.734638  78.34422       8.233398  67.52486       12.08365  87.72009       11.24870  149.1882 13.54307 170.4521 11.03453 -21.26390      17.46928 
1 1 1 12  10 1  f 63.51625 11.98334  13.01762       4.686619  10.01742       7.194559  15.22915       6.176970  57.62645 18.45292 69.40605 15.29351 -11.77961      23.96668 
1 1 1 12  10 2  o 332.4209 11.48877  337.4904       22.83119  340.5774       32.82273  334.5965       31.77892  333.8091 16.44108 331.0328 16.05173 2.776276       22.97754 
1 1 1 12  10 3  o 88.22975 13.75916  23.64965       7.260276  0.000000       0.000000  23.64965       7.260276  ?        ?        88.22975 13.75916 ?              ?        
1 1 1 12  10 4  o 24.45184 8.119592  -3.257731      2.691458  -2.073809      3.095157  -6.928998      5.450408  22.51961 10.29113 26.38407 12.56199 -3.864462      16.23918 
1 1 1 12  10 5  o 89.03081 9.947349  26.74999       4.675046  31.71320       5.877189  18.19866       7.714456  102.5483 9.582857 75.51334 17.43467 27.03494       19.89470 
1 1 1 12  10 6  o 83.98547 8.663281  19.36398       4.027562  14.05654       4.865675  30.91466       7.178012  66.99080 12.60721 100.9801 11.88562 -33.98933      17.32656 
1 1 1 12  10 7  o 202.8918 8.181026  124.9172       9.886367  125.8466       13.41972  123.8142       14.62015  203.8512 11.00738 201.9325 12.10597 1.918732       16.36205 
1 1 1 12  10 8  o 236.9964 15.41350  205.3219       16.08607  132.6683       34.62100  225.3250       18.16602  201.4037 28.74258 272.5890 11.14307 -71.18527      30.82701 
1 1 1 12  10 9  o 41.99638 14.21306  5.060394       4.247178  5.060394       4.247178  0.000000       0.000000  41.99638 14.21306 ?        ?        ?              ?        
1 1 1 12  10 10 o 100.5726 13.90015  31.02915       8.360753  31.02915       8.360753  0.000000       0.000000  100.5726 13.90015 ?        ?        ?              ?        
1 1 1 12  10 11 o 245.4455 8.570976  185.2044       12.49384  202.2374       17.28517  166.5698       18.07951  257.7110 11.21488 233.1800 12.96430 24.53101       17.14195 
1 1 1 12  10 12 o 101.5060 8.866884  32.24252       5.132510  34.07500       6.476202  29.14784       8.416049  105.8779 10.22748 97.13396 14.48741 8.743980       17.73377 
1 1 1 12  10 13 o 84.93112 9.746764  23.35760       4.516244  25.11740       5.636023  20.20026       7.549227  90.81827 10.37656 79.04398 16.50226 11.77428       19.49353 
1 1 1 12  10 14 o 102.8751 7.938618  30.17422       4.662183  25.46328       5.655362  40.16690       8.236596  91.37692 10.34850 114.3733 12.04139 -22.99641      15.87724 
1 1 1 12  10 15 o 159.1411 8.011455  77.92049       7.576435  80.05328       10.24565  75.34692       11.25469  161.8051 10.58768 156.4772 12.02641 5.327988       16.02291 
1 1 1 12  10 16 o 35.46571 10.73099  0.2603095      4.050295  0.5169659      5.707850  0.000000       5.748328  35.80140 15.23004 35.13004 15.12159 0.6713600      21.46198 
1 1 1 12  10 17 o 157.5439 7.874991  76.21774       7.410669  81.31351       10.77145  71.63798       10.21149  162.5549 11.07969 152.5329 11.19385 10.02206       15.74998 
1 1 1 12  10 18 o 40.37006 11.50668  2.571828       4.240158  4.559235       6.607109  1.180144       5.528899  44.53650 17.30280 36.20362 15.17325 8.332878       23.01335 
1 1 1 12  10 19 o 94.12401 18.78851  26.64322       7.856766  42.48552       23.84114  24.71312       8.321617  101.7928 33.66279 86.45525 16.69876 15.33752       37.57701 
1 1 1 12  10 20 o 85.42143 17.13089  27.67157       7.557980  16.83253       23.25871  28.95124       7.991687  75.19055 31.28432 95.65232 13.97001 -20.46177      34.26179 
1 1 1 12  10 21 o 125.5660 16.01480  51.14743       12.02652  51.14743       12.02652  0.000000       0.000000  125.5660 16.01480 ?        ?        ?              ?        
1 1 1 12  10 22 o 108.4702 12.14292  39.88923       7.564576  35.34353       11.19254  43.71167       10.26357  100.7447 19.27868 116.1957 14.76938 -15.45103      24.28584 
1 1 1 12  10 23 o 49.84773 13.75746  6.380892       5.965211  10.52156       9.123348  3.288862       7.883893  56.16951 20.66159 43.52595 18.17057 12.64356       27.51492 
1 1 1 12  10 24 o 46.64104 12.97027  4.523077       6.000547  -4.510646      9.109125  11.44827       7.975522  36.90269 17.14469 56.37938 19.46718 -19.47670      25.94054 
1 1 1 12  10 25 o 117.5595 12.34011  48.59361       8.560951  41.29421       11.09279  59.34461       13.46238  107.0793 17.32165 128.0398 17.58048 -20.96049      24.68021 
1 1 1 12  10 26 o 47.74276 13.92553  5.670643       6.130589  15.00535       10.93877  1.395927       7.402385  57.83324 22.32055 37.65229 16.65759 20.18095       27.85107 
1 1 1 12  10 27 o 62.12654 13.54646  15.68210       4.722208  19.71479       11.77183  14.90873       5.155167  60.72134 23.22566 63.53174 13.94974 -2.810402      27.09292 
1 1 1 12  11 0  o 99.12354 9.998438  31.08861       5.632518  25.72696       8.413997  35.44232       7.581984  90.19701 16.19291 108.0501 11.73307 -17.85307      19.99688 
1 1 1 12  11 1  o 164.6017 8.610256  81.69836       8.440993  92.07735       12.57121  73.17722       11.39065  174.0675 12.07572 155.1359 12.27693 18.93152       17.22051 
1 1 1 12  11 2  o 353.6827 12.24886  387.8412       25.83115  362.1624       37.04119  412.1518       36.04087  341.7024 18.12553 365.6631 16.48041 -23.96069      24.49772 
1 1 1 12  11 3  o 190.8953 8.712938  109.3140       9.875442  127.5912       15.01351  95.37551       13.11099  204.7758 12.25906 177.0149 12.38453 27.76096       17.42588 
1 1 1 12  11 4  o 125.8312 11.96029  48.16580       9.000698  0.000000       0.000000  48.16580       9.000698  ?        ?        125.8312 11.96029 ?              ?        
1 1 1 12  11 5  o 229.7744 15.20509  166.0294       16.49651  168.5422       37.15720  165.4126       18.41039  226.9122 27.38034 232.6365 13.23240 -5.724289      30.41018 
1 1 1 12  11 6  o 162.7059 19.23680  83.04829       18.71899  83.04829       18.71899  0.000000       0.000000  162.7059 19.23680 ?        ?        ?              ?        
1 1 1 12  11 7  o 70.18800 10.88826  14.97595       4.570540  14.97595       4.570540  0.000000       0.000000  70.18800 10.88826 ?        ?        ?              ?        
1 1 1 12  11 8  o 36.24404 12.80633  3.546975       3.462873  3.546975       3.462873  0.000000       0.000000  36.24404 12.80633 ?        ?        ?              ?        
1 1 1 12  11 9  o 48.62154 10.87575  6.514830       3.412128  4.784859       4.160062  10.07118       5.964617  40.97498 14.06466 56.26810 16.59256 -15.29312      21.75150 
1 1 1 12  11 10 o 164.5283 8.915550  81.18104       8.666621  70.52665       11.25254  96.71719       13.58807  151.6325 12.40829 177.4241 12.80556 -25.79166      17.83110 
1 1 1 12  11 11 o 124.6078 7.836592  47.27906       5.734416  46.56021       7.414606  48.34901       9.045894  123.6766 10.02430 125.5390 12.04832 -1.862442      15.67318 
1 1 1 12  11 12 o 152.7036 7.909845  69.80860       7.129476  61.89387       9.217918  81.59229       11.24747  142.2822 10.83268 163.1250 11.52891 -20.84279      15.81969 
1 1 1 12  11 13 o 73.15755 11.54609  15.79148       4.662560  23.12354       8.476764  12.61096       5.582979  84.00617 17.44283 62.30892 15.13264 21.69725       23.09219 
1 1 1 12  11 14 o 83.07596 9.436066  20.66609       4.543077  18.49078       5.650809  24.64208       7.639650  77.37539 12.21129 88.77653 14.38895 -11.40114      18.87213 
1 1 1 12  11 15 o 40.66927 10.36775  4.604797       3.167553  5.577422       3.773552  2.284774       5.828060  42.39698 13.34103 38.94155 15.87381 3.455429       20.73550 
1 1 1 12  11 16 o 94.50926 8.176149  26.46723       4.463034  23.49036       5.517862  32.09930       7.589711  87.40361 10.55590 101.6149 12.48882 -14.21131      16.35230 
1 1 1 12  11 17 o 127.9233 10.77093  50.72890       7.511564  55.25445       14.02191  48.90746       8.895667  130.3288 17.98955 125.5178 11.85023 4.810997       21.54187 
1 1 1 12  11 18 o 75.84468 13.70474  18.20387       5.894183  24.91634       10.65220  15.24176       7.076172  84.44433 21.14061 67.24503 17.44575 17.19930       27.40948 
1 1 1 12  11 19 o 91.02075 17.71507  27.91627       9.296405  27.91627       9.296405  0.000000       0.000000  91.02075 17.71507 ?        ?        ?              ?        
1 1 1 12  11 20 o 111.7206 11.02453  40.76456       7.017112  30.71132       9.602749  52.28392       10.27913  95.22993 17.50579 128.2112 13.40554 -32.98125      22.04906 
1 1 1 12  11 21 f 58.23116 14.29653  11.53278       6.605543  3.446339       10.84070  16.30810       8.330672  48.87503 20.89499 67.58729 19.51825 -18.71226      28.59305 
1 1 1 12  11 22 o 167.3032 10.19151  91.99467       10.19048  95.30811       14.74660  88.96616       14.09829  170.0946 14.49623 164.5119 14.32923 5.582672       20.38302 
1 1 1 12  11 23 o 57.23129 13.11082  10.92456       5.538313  4.614826       7.422124  18.85156       8.319117  43.72513 17.87889 70.73745 19.18122 -27.01232      26.22164 
1 1 1 12  11 24 o 41.83981 13.02049  2.329319       6.041327  2.852500       10.39016  2.062099       7.425571  44.43872 19.69375 39.24089 17.03786 5.197823       26.04097 
1 1 1 12  11 25 o 54.06505 12.51540  11.73335       5.742690  0.000000       9.313606  18.93040       7.294312  38.92244 17.81135 69.20766 17.58684 -30.28522      25.03081 
1 1 1 12  11 26 o 119.5644 15.62890  54.28921       11.17575  54.28921       11.17575  0.000000       0.000000  119.5644 15.62890 ?        ?        ?              ?        
1 1 1 12  12 0  o 194.9182 8.831683  115.3258       10.25147  130.6198       15.24497  102.7016       13.85065  206.6765 12.33358 183.1599 12.64426 23.51660       17.66337 
1 1 1 12  12 1  o 82.85759 10.62985  22.00672       5.045646  18.83042       7.629974  24.47524       6.726379  76.29693 17.13974 89.41826 12.57792 -13.12133      21.25970 
1 1 1 12  12 2  o 93.86514 10.71096  29.59924       5.483715  18.68717       8.255835  38.21458       7.335735  75.69688 18.41280 112.0334 10.94838 -36.33652      21.42191 
1 1 1 12  12 3  o 154.6091 11.72167  72.99789       10.83854  0.000000       0.000000  72.99789       10.83854  ?        ?        154.6091 11.72167 ?              ?        
1 1 1 12  12 4  o 116.2162 12.14646  41.33199       8.442341  0.000000       0.000000  41.33199       8.442341  ?        ?        116.2162 12.14646 ?              ?        
1 1 1 12  12 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 12  12 6  o 32.70633 9.815028  0.4925646      3.244820  1.257048       3.994119  -0.9913866     5.564763  32.08350 13.11678 33.32915 14.60443 -1.245651      19.63006 
1 1 1 12  12 7  o 199.7166 12.68354  122.6581       15.14960  122.6581       15.14960  0.000000       0.000000  199.7166 12.68354 ?        ?        ?              ?        
1 1 1 12  12 8  f 86.92546 8.820702  22.35146       4.442795  19.88727       5.521182  26.87813       7.483154  80.58054 11.45660 93.27038 13.41512 -12.68984      17.64140 
1 1 1 12  12 9  o 153.5598 7.612863  72.13818       6.987526  74.03158       9.813982  70.19147       9.951155  155.6744 10.54100 151.4452 10.98681 4.229279       15.22573 
1 1 1 12  12 10 o 75.55893 9.768038  18.98276       4.096842  21.80635       5.241333  14.54845       6.568311  84.46931 10.37520 66.64854 16.55335 17.82078       19.53608 
1 1 1 12  12 11 o 96.75740 8.476099  29.42253       4.776061  32.01330       6.275763  25.85694       7.362358  102.3088 10.25669 91.20603 13.49730 11.10274       16.95220 
1 1 1 12  12 12 o 129.4031 7.311732  49.43601       5.552444  41.33875       7.082201  62.35181       8.944575  116.1978 10.19117 142.6084 10.48741 -26.41067      14.62346 
1 1 1 12  12 13 o 106.2935 8.335384  32.84911       5.135786  25.03275       6.443773  46.46115       8.503531  89.93336 11.98045 122.6536 11.59238 -32.72025      16.67077 
1 1 1 12  12 14 f 70.53942 10.24787  16.01086       3.963585  16.09949       4.780814  15.81600       7.088481  72.23876 11.06586 68.84008 17.25173 3.398682       20.49574 
1 1 1 12  12 15 o 41.32178 11.21189  1.865573       4.446043  8.493027       6.295979  -4.726943      6.279362  51.92079 17.30507 30.72278 14.26043 21.19801       22.42377 
1 1 1 12  12 16 o 229.4368 16.83222  181.3654       17.35436  183.3852       40.46769  180.9102       19.21051  219.0907 30.88433 239.7829 13.39598 -20.69220      33.66443 
1 1 1 12  12 17 o 41.79269 13.98928  5.335410       4.114045  5.335410       4.114045  0.000000       0.000000  41.79269 13.98928 ?        ?        ?              ?        
1 1 1 12  12 18 o 50.03201 10.65733  1.357972       3.870004  -4.330272      4.436596  19.45918       7.914337  24.76513 11.65351 75.29889 17.84687 -50.53376      21.31467 
1 1 1 12  12 19 o 87.79425 11.09521  24.26661       5.549831  16.52174       7.094090  36.48380       8.909954  69.15588 17.21862 106.4326 13.99763 -37.27675      22.19041 
1 1 1 12  12 20 o 86.77376 11.59372  25.93884       5.806798  18.24164       8.137284  33.92557       8.288918  71.23161 18.81930 102.3159 13.54592 -31.08430      23.18745 
1 1 1 12  12 21 o 49.35436 13.38242  7.471710       5.571612  5.718777       7.790540  9.307013       7.971474  46.26791 18.53346 52.44082 19.30977 -6.172913      26.76483 
1 1 1 12  12 22 o 65.93056 14.57894  17.29880       6.363595  17.76231       9.488885  16.91995       8.578750  66.28026 21.18856 65.58086 20.03065 0.6993942      29.15788 
1 1 1 12  12 23 o 45.70467 13.11587  6.372681       5.277996  8.278173       9.452440  5.509442       6.362177  49.02724 20.12665 42.38209 16.82327 6.645149       26.23174 
1 1 1 12  12 24 o 43.70020 12.89579  6.238213       5.332754  3.923423       10.69843  7.003501       6.151438  43.49347 19.57764 43.90693 16.79052 -0.4134560     25.79158 
1 1 1 12  12 25 o 99.19413 14.07927  36.28747       8.352424  0.000000       0.000000  36.28747       8.352424  ?        ?        99.19413 14.07927 ?              ?        
1 1 1 12  13 0  o 142.5835 8.549592  62.17340       7.246734  65.05770       10.95709  59.93083       9.661585  145.3433 12.60532 139.8238 11.55370 5.519562       17.09918 
1 1 1 12  13 1  o 112.7340 10.83423  38.84727       7.304648  0.000000       0.000000  38.84727       7.304648  ?        ?        112.7340 10.83423 ?              ?        
1 1 1 12  13 2  o 44.41612 11.55058  4.888589       4.225028  1.168689       6.521049  7.579905       5.546693  39.12414 16.44203 49.70810 16.22724 -10.58395      23.10116 
1 1 1 12  13 3  o 84.75046 16.44218  23.26587       8.033223  23.26587       8.033223  0.000000       0.000000  84.75046 16.44218 ?        ?        ?              ?        
1 1 1 12  13 4  o 67.99538 11.02000  13.24615       4.668067  24.36471       7.575866  6.441009       5.926888  88.48371 14.31603 47.50704 16.75748 40.97667       22.04001 
1 1 1 12  13 5  o 90.03270 10.55399  25.23878       5.512034  30.48066       8.388007  21.25487       7.312573  98.95595 14.17329 81.10944 15.64175 17.84650       21.10797 
1 1 1 12  13 6  o 160.0797 8.997793  79.47536       8.556419  76.88248       12.72920  81.61259       11.55679  157.3480 13.52675 162.8113 11.86879 -5.463272      17.99559 
1 1 1 12  13 7  f 38.41429 10.06109  -0.6220851E-01 4.141011  -12.98349      6.575420  8.431053       5.330991  25.34452 12.45898 51.48406 15.80114 -26.13954      20.12218 
1 1 1 12  13 8  o 90.25590 16.56476  26.53684       8.611924  26.53684       8.611924  0.000000       0.000000  90.25590 16.56476 ?        ?        ?              ?        
1 1 1 12  13 9  o 70.14217 10.84405  17.08832       5.276128  1.356373       7.930529  29.58096       7.067044  42.49607 18.00984 97.78828 12.08383 -55.29220      21.68809 
1 1 1 12  13 10 o 129.4416 7.849538  49.87835       5.962950  42.71084       7.593023  61.41163       9.631788  117.8322 10.77468 141.0511 11.41785 -23.21886      15.69908 
1 1 1 12  13 11 o 99.68632 8.388745  30.37335       4.943390  28.16207       6.433249  33.56145       7.724595  95.48981 11.26489 103.8828 12.43328 -8.393021      16.77749 
1 1 1 12  13 12 o 55.84389 14.15086  10.19498       4.731944  10.19498       4.731944  0.000000       0.000000  55.84389 14.15086 ?        ?        ?              ?        
1 1 1 12  13 13 o 80.57355 10.86305  20.85275       5.101331  16.57322       6.915086  25.96262       7.556216  70.43668 16.67403 90.71043 13.92839 -20.27375      21.72610 
1 1 1 12  13 14 o 70.70020 11.50014  15.54211       4.862615  15.54211       4.862615  0.000000       0.000000  70.70020 11.50014 ?        ?        ?              ?        
1 1 1 12  13 15 o 149.5475 11.21040  69.59933       10.02644  69.59933       10.02644  0.000000       0.000000  149.5475 11.21040 ?        ?        ?              ?        
1 1 1 12  13 16 o 35.55167 10.39409  1.728618       3.601521  3.241505       4.423959  -1.244447      6.201689  36.95749 14.21376 34.14586 15.16963 2.811626       20.78818 
1 1 1 12  13 17 o 47.92538 10.77870  6.240860       3.247792  4.270050       3.818732  11.39344       6.174607  38.16053 13.45205 57.69023 16.84530 -19.52970      21.55741 
1 1 1 12  13 18 o 34.58755 10.43684  1.054208       3.688187  1.599026       4.542385  0.8941370E-04  6.318336  33.52419 13.87653 35.65091 15.59335 -2.126717      20.87368 
1 1 1 12  13 19 f 40.78896 10.58054  2.539022       4.217790  9.904954       5.676161  -6.542527      6.302616  53.24184 16.29868 28.33609 13.49608 24.90575       21.16107 
1 1 1 12  13 20 o 36.99010 11.01532  1.703096       4.288709  4.488590       5.940578  -1.328940      6.197904  41.04280 16.26748 32.93740 14.85660 8.105396       22.03065 
1 1 1 12  13 21 o 85.50243 11.32456  26.57131       5.570525  26.84594       8.107515  26.32572       7.666770  85.51666 16.44952 85.48820 15.56907 0.2846527E-01  22.64912 
1 1 1 12  13 22 o 49.28666 12.59137  9.574700       5.170133  3.809982       8.453861  13.01907       6.534631  41.57292 18.11414 57.00040 17.49425 -15.42748      25.18274 
1 1 1 12  13 23 o 42.27735 14.45465  1.428466       5.512097  13.33070       22.88379  0.6953638      5.679316  51.99729 25.01703 32.55741 14.48778 19.43988       28.90930 
1 1 1 12  14 0  o 122.1175 13.24237  46.41939       9.671414  46.41939       9.671414  0.000000       0.000000  122.1175 13.24237 ?        ?        ?              ?        
1 1 1 12  14 1  o 141.2456 13.07375  62.04841       11.04387  62.04841       11.04387  0.000000       0.000000  141.2456 13.07375 ?        ?        ?              ?        
1 1 1 12  14 2  o 130.7047 8.920207  53.25169       6.879227  51.34952       10.50719  54.67878       9.101010  128.2265 13.70133 133.1829 11.42602 -4.956421      17.84041 
1 1 1 12  14 3  o 87.02786 10.91852  25.49380       5.316802  18.51180       8.127186  30.71760       7.029812  74.34990 18.38140 99.70583 11.78900 -25.35593      21.83704 
1 1 1 12  14 4  o 176.0025 9.020147  96.16625       9.435208  97.61698       14.19325  95.01749       12.62995  176.8307 13.42079 175.1744 12.05548 1.656250       18.04029 
1 1 1 12  14 5  o 111.4034 9.610281  39.08692       6.295466  37.15956       9.677340  40.50102       8.289237  108.5054 14.91277 114.3014 12.12598 -5.795990      19.22056 
1 1 1 12  14 6  o 88.52309 11.04145  25.71146       5.535770  23.00852       8.684298  27.56150       7.184693  82.98330 18.01504 94.06287 12.77155 -11.07957      22.08289 
1 1 1 12  14 7  o 85.12956 11.69919  24.83539       5.648841  17.94753       8.758808  29.74056       7.391455  72.56577 19.68351 97.69336 12.65082 -25.12759      23.39837 
1 1 1 12  14 8  o 163.7734 8.867156  83.70575       8.646482  84.56414       11.73417  82.68595       12.78986  165.0318 11.88882 162.5150 13.15910 2.516800       17.73431 
1 1 1 12  14 9  o 88.99397 11.84035  24.61447       6.301898  24.61447       6.301898  0.000000       0.000000  88.99397 11.84035 ?        ?        ?              ?        
1 1 1 12  14 10 o 68.01531 11.93748  15.93435       4.924238  11.50321       7.408734  19.44095       6.590676  58.92071 18.71063 77.10991 14.82989 -18.18920      23.87496 
1 1 1 12  14 11 o 51.44469 12.15402  8.221504       4.634678  4.067700       6.898912  11.63815       6.256874  43.90804 17.49025 58.98135 16.88112 -15.07331      24.30804 
1 1 1 12  14 12 f 37.12940 16.34872  -0.7663403     7.048197  -0.7663403     7.048197  0.000000       0.000000  37.12940 16.34872 ?        ?        ?              ?        
1 1 1 12  14 13 o 115.7481 9.368011  38.70126       6.184037  57.94611       10.87040  29.49283       7.519362  135.0012 13.46361 96.49496 13.02957 38.50623       18.73602 
1 1 1 12  14 14 o 100.8303 10.63664  32.90472       6.277810  33.63683       9.964394  32.42285       8.083967  100.9385 16.50623 100.7221 13.42003 0.2163773      21.27329 
1 1 1 12  14 15 o 60.83971 12.42635  12.08473       4.324955  14.75374       8.625944  11.18845       4.998666  64.10406 20.17037 57.57536 14.51941 6.528709       24.85271 
1 1 1 12  14 16 o 44.50174 11.98347  5.543997       4.535747  2.518133       7.154123  7.577785       5.865221  40.86678 17.20048 48.13670 16.69003 -7.269920      23.96693 
1 1 1 12  14 17 o 46.59694 12.57497  4.771158       4.947836  12.03921       8.219670  0.6411226      6.196156  57.40983 19.76632 35.78405 15.55031 21.62577       25.14994 
1 1 1 12  14 18 o 41.27282 11.90235  1.620094       4.816409  9.699109       7.855602  -3.246232      6.096785  52.06496 19.16928 30.48068 14.11389 21.58428       23.80470 
1 1 1 12  14 19 f 65.37331 13.52880  16.25070       5.427975  20.80775       9.226030  13.83835       6.712648  70.81486 20.56644 59.93176 17.58225 10.88310       27.05761 
1 1 1 12  14 20 o 95.48529 11.70359  34.21095       6.333417  34.37157       10.10324  34.10698       8.128895  92.46517 18.90775 98.50541 13.79829 -6.040237      23.40718 
1 1 1 12  14 21 o 34.12038 14.71238  2.035645       5.460488  0.000000       0.000000  2.035645       5.460488  ?        ?        34.12038 14.71238 ?              ?        
1 1 1 12  15 0  f 96.20187 11.69672  32.97270       5.907425  22.71140       10.03921  38.40761       7.306247  80.93895 20.66717 111.4648 10.95999 -30.52585      23.39345 
1 1 1 12  15 1  o 117.9627 8.969644  42.37210       6.239823  50.84712       9.873864  36.73701       8.051320  127.4168 12.95729 108.5085 12.40672 18.90831       17.93929 
1 1 1 12  15 2  o 39.06663 11.26580  2.538360       4.065973  0.6715376      6.976866  3.498480       5.003472  39.04492 16.72938 39.08833 15.09307 -0.4341125E-01 22.53159 
1 1 1 12  15 3  f 37.08237 10.97518  1.244697       3.869542  2.735753       6.734527  0.5098149      4.727910  41.51654 17.00950 32.64820 13.87426 8.868340       21.95036 
1 1 1 12  15 4  o 88.50257 10.76784  25.73357       5.352275  23.67275       8.599153  27.03684       6.838356  83.94272 17.68686 93.06242 12.28658 -9.119705      21.53567 
1 1 1 12  15 5  o 45.22005 11.37236  5.821024       3.953258  7.797149       5.500947  3.710375       5.685102  49.53802 16.15962 40.90208 16.00591 8.635941       22.74472 
1 1 1 12  15 6  o 181.3268 9.208003  102.9245       9.916656  107.5406       15.05135  99.38357       13.18231  184.4663 13.64308 178.1874 12.36995 6.278824       18.41601 
1 1 1 12  15 7  o 48.20969 11.52729  6.874297       4.028058  4.410312       5.424312  9.903472       6.014337  41.68767 15.80868 54.73170 16.78092 -13.04404      23.05458 
1 1 1 12  15 8  f 124.9350 10.89984  51.30671       7.500316  47.37032       13.12867  53.21392       9.138411  119.3864 18.38736 130.4836 11.71031 -11.09720      21.79969 
1 1 1 12  15 9  o 72.41444 11.30898  21.54086       5.380793  2.443624       9.627721  30.21548       6.488786  46.36160 19.75255 98.46728 11.01857 -52.10568      22.61796 
1 1 1 12  15 10 o 91.30280 12.95237  26.47376       7.072608  26.47376       7.072608  0.000000       0.000000  91.30280 12.95237 ?        ?        ?              ?        
1 1 1 12  15 11 o 115.2106 8.566983  41.89494       5.874079  36.59840       8.099297  47.77252       8.531985  107.2760 12.62405 123.1452 11.58474 -15.86920      17.13397 
1 1 1 12  15 12 o 36.92608 10.02824  0.2210294      3.925182  -8.969816      5.839980  7.794110       5.301148  25.26627 12.27156 48.58588 15.86414 -23.31961      20.05647 
1 1 1 12  15 13 o 33.84581 10.60950  -1.094536      4.388016  -6.471575      7.394728  1.827875       5.451566  31.55193 14.90721 36.13969 15.10037 -4.587767      21.21900 
1 1 1 12  15 14 o 67.65933 10.81532  15.47366       4.180967  13.97006       5.300310  17.95024       6.802413  63.91467 14.23162 71.40399 16.28943 -7.489319      21.63064 
1 1 1 12  15 15 o 43.58138 10.46228  4.748305       3.647467  -0.7350572E-01 4.803208  11.31642       5.605917  30.91980 13.55802 56.24296 15.93793 -25.32316      20.92457 
1 1 1 12  15 16 o 87.53136 8.485946  25.40940       4.404045  28.32110       6.150194  22.34501       6.309376  93.35252 11.01581 81.71019 12.91112 11.64233       16.97189 
1 1 1 12  15 17 o 86.49814 12.53020  29.25160       6.167916  25.25482       9.923533  31.76760       7.873477  77.18656 20.95747 95.80972 13.74076 -18.62316      25.06040 
1 1 1 12  15 18 f 134.2505 10.11523  62.40327       7.984311  78.50014       12.74349  52.00093       10.24432  147.8617 14.41074 120.6394 14.19867 27.22228       20.23047 
1 1 1 12  15 19 o 39.76900 15.75232  5.346658       5.566916  0.000000       0.000000  5.346658       5.566916  ?        ?        39.76900 15.75232 ?              ?        
1 1 1 12  16 0  o 115.5248 8.803933  42.59715       5.997824  36.35758       8.719646  48.20052       8.263159  106.7877 13.65310 124.2619 11.11890 -17.47418      17.60787 
1 1 1 12  16 1  o 53.85855 12.43300  8.928187       4.528488  12.78836       7.432072  6.648752       5.711105  61.01685 18.64526 46.70025 16.45211 14.31660       24.86599 
1 1 1 12  16 2  o 107.9081 9.633059  36.76408       6.067389  38.98638       9.801282  35.38336       7.725624  109.8476 14.91921 105.9686 12.19018 3.879036       19.26612 
1 1 1 12  16 3  o 61.22293 12.56604  12.99683       4.826533  11.73934       7.877785  13.75252       6.106955  58.75791 19.34646 63.68796 16.04169 -4.930046      25.13208 
1 1 1 12  16 4  o 44.65046 12.00818  5.362486       4.486145  2.237138       7.539848  7.075247       5.581642  41.89400 17.64680 47.40693 16.29038 -5.512928      24.01637 
1 1 1 12  16 5  o 98.29587 10.95943  33.70428       5.717401  26.53020       9.634704  37.60377       7.103289  86.94212 19.05533 109.6496 10.83193 -22.70750      21.91886 
1 1 1 12  16 6  o 78.76117 15.12966  20.78945       6.867677  0.000000       0.000000  20.78945       6.867677  ?        ?        78.76117 15.12966 ?              ?        
1 1 1 12  16 7  o 37.70977 17.43165  -4.701828      9.242072  -4.701828      9.242072  0.000000       0.000000  37.70977 17.43165 ?        ?        ?              ?        
1 1 1 12  16 8  o 53.97351 21.17033  8.767604       9.963502  8.767604       9.963502  0.000000       0.000000  53.97351 21.17033 ?        ?        ?              ?        
1 1 1 12  16 9  o 41.96099 10.69990  1.994540       4.281252  11.20000       6.183903  -6.479338      5.933092  56.51824 16.94966 27.40375 13.06371 29.11448       21.39981 
1 1 1 12  16 10 o 100.5376 12.73232  33.07036       6.950413  43.73016       12.90655  28.71632       8.248634  108.3931 20.66388 92.68201 14.88128 15.71108       25.46465 
1 1 1 12  16 11 o 61.36557 12.85225  13.68608       4.965589  15.12837       7.936835  12.75843       6.365215  63.36090 19.24762 59.37024 17.03674 3.990662       25.70450 
1 1 1 12  16 12 o 53.82352 17.04066  10.56399       6.148811  10.56399       6.148811  0.000000       0.000000  53.82352 17.04066 ?        ?        ?              ?        
1 1 1 12  16 13 o 37.54781 10.74594  2.693246       3.999846  -1.363216      5.845833  6.263998       5.484696  31.62745 14.33206 43.46818 16.01541 -11.84072      21.49189 
1 1 1 12  16 14 o 35.86735 10.73564  2.332508       3.973587  2.139987       5.492424  2.543937       5.755828  35.29391 14.97443 36.44078 15.38772 -1.146877      21.47127 
1 1 1 12  16 15 o 35.43341 10.46942  2.750659       3.691070  2.358276       4.981385  3.228384       5.496465  34.23337 14.37774 36.63345 15.22221 -2.400078      20.93884 
1 1 1 12  16 16 o 43.11469 11.56023  6.803585       4.145943  8.365077       5.865188  5.244155       5.861313  46.18663 16.62932 40.04274 16.06303 6.143890       23.12045 
1 1 1 12  17 0  o 108.9257 11.31084  42.68763       6.369321  33.91375       11.07449  47.02435       7.785895  96.00637 19.93946 121.8451 10.68450 -25.83874      22.62169 
1 1 1 12  17 1  o 39.11636 11.05108  3.580874       3.487104  3.058843       7.274210  3.736634       3.973418  41.60598 17.41866 36.62675 13.60500 4.979229       22.10217 
1 1 1 12  17 2  o 60.68991 11.36015  13.85754       4.170554  9.308968       7.638129  15.78966       4.978140  52.35992 18.95875 69.01991 12.52109 -16.66000      22.72029 
1 1 1 12  17 3  o 38.53068 14.90070  3.880831       4.882574  0.000000       0.000000  3.880831       4.882574  ?        ?        38.53068 14.90070 ?              ?        
1 1 1 12  17 4  o 35.18380 14.84443  1.597793       5.349312  1.597793       5.349312  0.000000       0.000000  35.18380 14.84443 ?        ?        ?              ?        
1 1 1 12  17 5  o 83.94666 16.89845  25.13660       8.190306  25.13660       8.190306  0.000000       0.000000  83.94666 16.89845 ?        ?        ?              ?        
1 1 1 12  17 6  o 30.33995 9.679582  -1.655343      3.756523  -3.292610      5.298021  -0.2322167E-04 5.327150  28.22189 13.09933 32.45802 14.25429 -4.236128      19.35916 
1 1 1 12  17 7  o 48.62834 13.30266  5.157332       5.030524  15.04485       9.962339  1.773395       5.828125  61.11620 21.70775 36.14048 15.38234 24.97572       26.60531 
1 1 1 12  17 8  o 90.97000 12.82466  33.09409       6.298643  24.61695       11.03763  37.18767       7.670120  75.80872 22.62440 106.1313 12.08405 -30.32256      25.64933 
1 1 1 12  17 9  o 49.36188 12.30984  9.151855       5.060935  0.8624157      9.173865  12.77832       6.067806  40.45270 18.17647 58.27106 16.60556 -17.81836      24.61968 
1 1 1 12  17 10 o 84.88259 10.24090  25.74067       5.005206  29.69201       6.998107  21.60256       7.161582  93.66642 12.49253 76.09876 16.23086 17.56766       20.48180 
1 1 1 12  17 11 o 85.66914 11.81561  30.92433       5.680320  17.48294       9.122217  39.43680       7.259491  62.59890 20.82851 108.7394 11.16280 -46.14049      23.63123 
1 1 1 12  17 12 o 46.33727 10.85613  6.795324       4.222644  14.62959       6.052348  -0.6349583     5.894233  61.01889 16.28250 31.65563 14.36322 29.36326       21.71226 
1 1 1 12  17 13 o 56.28979 16.36129  12.81738       5.836790  12.81738       5.836790  0.000000       0.000000  56.28979 16.36129 ?        ?        ?              ?        
1 1 1 12  18 0  o 82.54133 11.34395  22.58566       5.599924  0.000000       0.000000  22.58566       5.599924  ?        ?        82.54133 11.34395 ?              ?        
1 1 1 12  18 1  o 47.68773 14.31493  8.236589       4.409286  0.000000       0.000000  8.236589       4.409286  ?        ?        47.68773 14.31493 ?              ?        
1 1 1 12  18 2  o 61.35185 19.78477  15.84121       8.259514  15.84121       8.259514  0.000000       0.000000  61.35185 19.78477 ?        ?        ?              ?        
1 1 1 12  18 3  o 51.08537 11.80099  10.00884       3.981012  9.292707       7.624028  10.27730       4.667927  49.20835 18.72242 52.96239 14.37095 -3.754040      23.60197 
1 1 1 12  18 4  o 44.26073 11.70176  6.252355       3.708225  9.416911       7.520613  5.235842       4.262393  49.17102 18.62215 39.35044 14.17535 9.820576       23.40353 
1 1 1 12  18 5  o 45.80531 11.87359  7.028923       3.804029  10.41220       7.659214  5.921095       4.382801  50.61053 18.87122 41.00008 14.41547 9.610447       23.74719 
1 1 1 12  18 6  o 58.42274 12.03095  12.14027       4.228324  19.35136       7.703321  9.030829       5.058467  68.27490 18.43434 48.57057 15.46449 19.70433       24.06191 
1 1 1 12  18 7  o 37.53140 10.95685  1.040021       3.310853  10.70303       7.599945  -1.223427      3.678234  50.31156 18.79051 24.75125 11.27506 25.56031       21.91370 
1 1 1 12  18 8  o 50.41951 11.78164  11.07537       4.240964  5.428252       9.665661  12.42172       4.719517  43.13788 19.06196 57.70115 13.85172 -14.56327      23.56329 
1 1 1 12  18 9  o 44.26163 11.52323  7.904168       3.911141  3.671356       9.256520  8.824084       4.315266  40.52407 18.22866 47.99919 14.10159 -7.475117      23.04645 
1 1 1 13  0  0  o 677.6351 80.06112  1726.645       292.6725  1526.700       413.4121  1927.540       414.3925  622.9174 125.1615 732.3530 99.86852 -0.000000      0.000000 
1 1 1 13  0  1  o 79.84889 14.89928  25.67660       5.914346  16.39740       10.24779  30.31097       7.242207  61.62399 26.82238 98.07380 12.98131 -0.000000      0.000000 
1 1 1 13  0  2  o 365.5514 32.23804  430.0040       67.50459  422.0230       95.21715  438.0689       95.71660  361.7565 46.04460 369.3463 45.13379 -0.000000      0.000000 
1 1 1 13  0  3  o 280.0435 25.06202  249.9467       39.93883  229.9974       56.30360  270.1508       56.66216  267.4103 37.27808 292.6767 33.50766 -0.000000      0.000000 
1 1 1 13  0  4  o 366.3417 33.25230  433.4467       68.95553  390.0938       97.30958  477.1726       97.72745  345.3253 50.21272 387.3582 43.60670 -0.000000      0.000000 
1 1 1 13  0  5  o 297.7453 26.85339  286.1267       44.28793  334.8734       61.85684  234.8556       63.43827  327.7531 32.27521 267.7375 42.92701 -0.000000      0.000000 
1 1 1 13  0  6  f 299.0739 21.43393  273.1171       37.88531  273.1171       37.88531  0.000000       0.000000  299.0739 21.43393 299.0739 21.43393 -0.000000      0.000000 
1 1 1 13  0  7  o 54.85708 26.06520  13.29500       9.743646  13.29500       9.743646  0.000000       0.000000  54.85708 26.06520 54.85708 26.06520 -0.000000      0.000000 
1 1 1 13  0  8  o 55.64772 25.83612  13.61295       9.526881  13.61295       9.526881  0.000000       0.000000  55.64772 25.83612 55.64772 25.83612 -0.000000      0.000000 
1 1 1 13  0  9  o 38.84283 25.78851  -4.304441      15.92086  0.000000       0.000000  -4.304441      15.92086  38.84283 25.78851 38.84283 25.78851 -0.000000      0.000000 
1 1 1 13  0  10 o 737.1857 102.3917  1931.551       426.5443  0.000000       0.000000  1931.551       426.5443  737.1857 102.3917 737.1857 102.3917 -0.000000      0.000000 
1 1 1 13  0  11 o 52.31798 31.50445  8.387223       17.89122  0.000000       0.000000  8.387223       17.89122  52.31798 31.50445 52.31798 31.50445 -0.000000      0.000000 
1 1 1 13  0  12 o 651.9023 44.01486  1323.542       138.1621  1268.494       155.7983  1526.229       298.9539  637.2012 41.28008 666.6035 77.75080 -0.000000      0.000000 
1 1 1 13  0  13 f 411.9254 26.14956  521.3065       63.82607  521.3065       63.82607  0.000000       0.000000  411.9254 26.14956 411.9254 26.14956 -0.000000      0.000000 
1 1 1 13  0  14 o 223.6100 17.23005  153.3311       22.72758  153.3311       22.72758  0.000000       0.000000  223.6100 17.23005 223.6100 17.23005 -0.000000      0.000000 
1 1 1 13  0  15 o 176.6987 18.11141  102.1161       15.51546  104.0197       18.32977  97.30524       29.13979  183.3723 17.05285 170.0252 31.95768 -0.000000      0.000000 
1 1 1 13  0  16 f 42.88869 28.57561  -5.244800      19.84504  0.000000       0.000000  -5.244800      19.84504  42.88869 28.57561 42.88869 28.57561 -0.000000      0.000000 
1 1 1 13  0  17 o 46.30027 19.20140  7.966078       8.247723  8.523364       9.550287  6.330861       16.35931  44.61963 24.61088 47.98092 29.48015 -0.000000      0.000000 
1 1 1 13  0  18 o 148.0209 15.89685  64.39901       10.55021  59.84701       11.73566  83.57726       24.08856  138.5042 14.53394 157.5377 28.27728 -0.000000      0.000000 
1 1 1 13  0  19 o 196.8512 17.13124  129.9236       15.09408  134.2396       17.18696  115.3690       31.56161  209.2728 13.87206 184.4297 31.32863 -0.000000      0.000000 
1 1 1 13  0  20 o 42.27586 17.82516  1.666112       6.027509  -1.138802      6.578912  16.32613       15.04047  25.52325 16.82251 59.02846 31.43164 -0.000000      0.000000 
1 1 1 13  0  21 o 35.89613 24.32023  -6.404555      15.52841  0.000000       0.000000  -6.404555      15.52841  35.89613 24.32023 35.89613 24.32023 -0.000000      0.000000 
1 1 1 13  0  22 o 29.65521 18.54898  1.798578       6.766019  1.798578       6.766019  0.000000       0.000000  29.65521 18.54898 29.65521 18.54898 -0.000000      0.000000 
1 1 1 13  0  23 o 128.8956 13.94890  52.38932       10.43385  52.38932       10.43385  0.000000       0.000000  128.8956 13.94890 128.8956 13.94890 -0.000000      0.000000 
1 1 1 13  0  24 o 33.29607 19.37513  4.370277       6.360320  4.370277       6.360320  0.000000       0.000000  33.29607 19.37513 33.29607 19.37513 -0.000000      0.000000 
1 1 1 13  0  25 o 40.94394 25.99038  3.634109       13.83442  0.000000       0.000000  3.634109       13.83442  40.94394 25.99038 40.94394 25.99038 -0.000000      0.000000 
1 1 1 13  0  26 o 99.89460 32.88983  41.92462       17.44365  0.000000       0.000000  41.92462       17.44365  99.89460 32.88983 99.89460 32.88983 -0.000000      0.000000 
1 1 1 13  0  27 o 61.15324 19.42617  16.49525       6.642649  16.04620       7.289087  18.69539       16.13424  62.68309 21.59990 59.62339 32.29471 -0.000000      0.000000 
1 1 1 13  0  28 o 27.95967 12.84496  -0.4206893     5.446414  3.435714       6.342369  -11.25119      10.62881  31.01764 18.71776 24.90170 17.59595 -0.000000      0.000000 
1 1 1 13  0  29 o 33.68297 19.63090  4.951532       6.544991  4.951532       6.544991  0.000000       0.000000  33.68297 19.63090 33.68297 19.63090 -0.000000      0.000000 
1 1 1 13  0  30 f 25.42436 17.05905  -1.444037      7.292682  -1.444037      7.292682  0.000000       0.000000  25.42436 17.05905 25.42436 17.05905 -0.000000      0.000000 
1 1 1 13  0  31 o 25.61125 16.36253  1.481364       5.591690  1.481364       5.591690  0.000000       0.000000  25.61125 16.36253 25.61125 16.36253 -0.000000      0.000000 
1 1 1 13  0  32 o 42.30032 16.09619  11.00415       6.221718  12.86192       6.600125  -3.817654      18.64265  50.44458 21.49584 34.15607 23.96410 -0.000000      0.000000 
1 1 1 13  1  0  f 228.3100 22.30528  174.0413       26.52899  134.0153       45.89423  194.1268       32.51085  203.7171 39.09074 252.9029 21.49454 -49.18578      44.61055 
1 1 1 13  1  1  o 356.6674 29.67142  409.7186       60.71074  281.8705       85.39706  540.3643       86.32639  296.1765 48.21100 417.1584 34.60160 -120.9820      59.34283 
1 1 1 13  1  2  o 156.4081 9.755362  73.41002       9.105690  76.11263       13.41050  71.09817       12.40319  159.0525 14.09802 153.7637 13.48756 5.288834       19.51072 
1 1 1 13  1  3  o 130.7531 8.740839  51.79295       6.705910  48.94580       10.39226  53.82426       8.777981  127.5844 13.61966 133.9219 10.95965 -6.337555      17.48168 
1 1 1 13  1  4  o 453.1336 27.21485  700.6351       64.02232  500.4425       114.1049  792.6152       77.34411  396.1109 48.16607 510.1563 25.34999 -114.0454      54.42970 
1 1 1 13  1  5  o 44.80002 11.73536  4.887434       4.133487  -2.490112      8.743484  7.010828       4.690767  41.31000 18.19830 48.29004 14.82218 -6.980034      23.47073 
1 1 1 13  1  6  o 506.3646 27.28659  755.9203       4.481414  836.6509       166.3861  755.8618       4.483040  509.9807 54.55281 502.7485 1.490993 7.232178       54.57318 
1 1 1 13  1  7  o 782.6575 44.76102  1748.916       6.605556  2297.721       428.5839  1748.786       6.606341  800.6011 89.51038 764.7138 1.444494 35.88733       89.52203 
1 1 1 13  1  8  o 75.84654 14.78323  19.29848       7.416346  6.187397       12.89122  25.78461       9.067090  60.65202 23.98770 91.04105 17.28486 -30.38903      29.56647 
1 1 1 13  1  9  o 566.9700 29.88459  983.6945       101.3337  983.6945       101.3337  0.000000       0.000000  566.9700 29.88459 ?        ?        ?              ?        
1 1 1 13  1  10 o 246.8084 20.18991  186.2001       29.76122  200.2188       42.82934  173.1109       41.38523  255.8918 27.98586 237.7250 29.10879 18.16684       40.37982 
1 1 1 13  1  11 o 158.0371 13.45069  74.82827       8.882487  76.65538       23.60390  74.52684       9.587224  158.4766 24.90419 157.5977 10.17178 0.8788910      26.90137 
1 1 1 13  1  12 o 462.4194 19.04399  654.6718       52.24401  681.2518       79.68991  634.6364       69.18673  469.9156 28.35549 454.9233 25.42953 14.99228       38.08799 
1 1 1 13  1  13 o 162.7831 10.14210  79.03803       9.668778  75.50455       12.35139  84.63003       15.53811  158.2744 13.04845 167.2919 15.53020 -9.017471      20.28421 
1 1 1 13  1  14 o 567.5774 19.73468  994.1109       65.80403  951.0375       84.69954  1059.697       104.5155  554.1058 25.55889 581.0489 30.07612 -26.94305      39.46936 
1 1 1 13  1  15 o 137.8687 11.38981  60.77647       8.481642  50.33308       15.00547  65.67955       10.28167  128.1746 19.57497 147.5628 11.65039 -19.38812      22.77962 
1 1 1 13  1  16 o 78.29105 12.14014  19.20892       5.523522  22.82888       8.239169  16.25391       7.444082  85.06860 16.79061 71.51350 17.53873 13.55510       24.28027 
1 1 1 13  1  17 o 182.0869 8.614679  100.0208       9.355372  110.9494       13.70899  90.49518       12.79884  191.3952 11.97645 172.7785 12.38610 18.61674       17.22936 
1 1 1 13  1  18 o 55.71311 13.10332  9.195928       5.087555  9.435235       7.595613  9.001207       6.851557  56.56038 19.00789 54.86584 18.04130 1.694542       26.20665 
1 1 1 13  1  19 o 204.4507 8.877619  128.4474       10.76962  116.6389       15.73746  138.8482       14.76964  195.2396 13.47785 213.6618 11.55838 -18.42218      17.75524 
1 1 1 13  1  20 o 201.4776 8.220623  123.1304       9.877295  113.3322       13.39582  134.8041       14.62177  192.7458 11.62085 210.2095 11.63058 -17.46376      16.44125 
1 1 1 13  1  21 o 127.9244 8.361828  50.15969       6.382335  51.07250       8.781944  49.13787       9.291571  129.2745 11.35878 126.5743 12.27432 2.700233       16.72366 
1 1 1 13  1  22 o 138.5372 9.215620  59.50017       7.552198  57.59266       11.44354  60.97199       10.05208  136.2062 14.04809 140.8682 11.93155 -4.661987      18.43124 
1 1 1 13  1  23 o 224.2098 34.12186  188.5195       45.75448  0.000000       0.000000  188.5195       45.75448  ?        ?        224.2098 34.12186 ?              ?        
1 1 1 13  1  24 o 131.4112 12.22336  53.52644       9.606590  53.52644       9.606590  0.000000       0.000000  131.4112 12.22336 ?        ?        ?              ?        
1 1 1 13  1  25 o 50.33563 12.15590  7.798117       4.393820  7.975465       6.083764  7.604752       6.352547  50.60975 17.01133 50.06152 17.36888 0.5482330      24.31179 
1 1 1 13  1  26 o 56.87029 14.86823  7.574894       5.628183  15.75039       12.53632  5.511101       6.298629  68.24022 24.33906 45.50035 17.08413 22.73987       29.73646 
1 1 1 13  1  27 o 74.72005 12.25665  24.76481       6.681828  -8.295443      14.35806  33.90395       7.549102  45.57030 21.28902 103.8698 12.15233 -58.29949      24.51329 
1 1 1 13  1  28 o 108.1676 9.046592  37.46104       5.834606  39.67515       8.137089  35.11800       8.370623  111.7935 12.17044 104.5417 13.38819 7.251762       18.09318 
1 1 1 13  1  29 o 89.46992 10.69643  27.86387       5.381334  35.24261       7.440491  19.77063       7.792413  104.7673 11.87489 74.17258 17.79443 30.59469       21.39287 
1 1 1 13  1  30 o 40.10862 11.25943  3.561188       4.318457  -0.8498409     6.303362  7.462928       5.928318  33.57272 15.07720 46.64452 16.72655 -13.07180      22.51887 
1 1 1 13  1  31 o 42.86785 11.70733  5.080256       4.476300  0.8789204      5.946971  10.57195       6.799160  34.09843 15.01560 51.63727 17.96603 -17.53884      23.41467 
1 1 1 13  1  32 o 42.44074 15.01306  -0.3687144     5.549376  -1.444405      5.667427  24.64851       27.33140  29.81242 13.73483 55.06905 26.70060 -25.25663      30.02612 
1 1 1 13  2  0  o 192.6942 10.21566  110.5227       11.64509  119.7100       18.10524  104.0402       15.20828  199.3868 15.18314 186.0016 13.67153 13.38521       20.43131 
1 1 1 13  2  1  o 384.6690 21.55104  460.9956       46.23180  436.6674       80.33845  473.0409       56.53000  374.9880 35.82282 394.3500 23.96905 -19.36194      43.10209 
1 1 1 13  2  2  o 651.6933 33.93312  1324.218       121.9364  1441.593       223.1118  1274.227       145.6058  664.1304 56.17238 639.2562 38.08530 24.87427       67.86623 
1 1 1 13  2  3  o 334.1320 16.24011  345.1993       30.14297  321.0964       52.59023  356.9917       36.78489  324.3089 27.11440 343.9552 17.88222 -19.64627      32.48021 
1 1 1 13  2  4  o 486.9380 18.11030  593.5233       3.866923  864.5585       114.3907  593.2131       3.869135  528.4917 36.19146 445.3843 1.452555 83.10736       36.22060 
1 1 1 13  2  5  o 340.0711 36.43485  489.8958       47.97795  220.5645       108.7961  554.9182       53.45661  251.7562 69.81864 428.3860 20.86507 -176.6297      72.86971 
1 1 1 13  2  6  o 305.7386 19.58100  275.4830       31.44357  304.8510       62.88080  265.6910       36.30912  314.9444 33.38396 296.5327 20.47372 18.41171       39.16199 
1 1 1 13  2  7  o 55.06527 15.29672  6.002100       6.730883  -1.405581      14.54429  8.020989       7.592902  55.58783 23.98995 54.54271 18.98528 1.045116       30.59344 
1 1 1 13  2  8  o 291.8111 17.12324  256.5367       29.88367  256.5367       29.88367  0.000000       0.000000  291.8111 17.12324 ?        ?        ?              ?        
1 1 1 13  2  9  o 363.9127 19.72957  400.1992       42.93992  400.1992       42.93992  0.000000       0.000000  363.9127 19.72957 ?        ?        ?              ?        
1 1 1 13  2  10 f 303.3714 9.585118  278.2576       12.19019  278.8722       13.18221  274.6294       32.03006  305.1398 7.223424 301.6030 17.75726 3.536804       19.17024 
1 1 1 13  2  11 o 385.3575 17.50510  459.5951       39.48222  421.1678       60.94761  487.3822       51.82717  370.3274 27.51849 400.3878 21.64365 -30.06039      35.01020 
1 1 1 13  2  12 o 300.1023 13.64126  285.4129       22.81915  237.1235       38.18747  312.2322       28.45894  278.5449 22.92342 321.6596 14.79367 -43.11475      27.28252 
1 1 1 13  2  13 o 127.9802 9.892241  53.48859       6.967746  33.85376       10.70946  67.90070       9.175245  105.6570 16.94818 150.3034 10.20710 -44.64639      19.78448 
1 1 1 13  2  14 o 260.3279 9.535208  204.7063       14.79261  205.6055       21.88138  203.9495       20.07497  260.7425 14.03190 259.9132 12.91458 0.8293457      19.07042 
1 1 1 13  2  15 o 350.1484 11.52154  372.7082       24.10674  383.6239       34.98067  362.8353       33.26793  354.9554 16.47813 345.3414 16.10760 9.614044       23.04308 
1 1 1 13  2  16 f 232.3354 11.38106  163.2898       14.67999  168.5957       26.33689  160.8984       17.68143  234.2004 18.80315 230.4704 12.82791 3.730011       22.76211 
1 1 1 13  2  17 o 197.9782 8.837268  119.1025       10.44195  115.7199       15.12745  122.1809       14.43142  195.1814 12.95928 200.7750 12.01858 -5.593552      17.67454 
1 1 1 13  2  18 o 154.6059 9.478702  74.63678       8.548534  61.01801       12.73353  85.81087       11.53416  141.0512 15.09475 168.1607 11.46873 -27.10953      18.95740 
1 1 1 13  2  19 o 44.90328 12.36891  4.130803       4.786440  3.076555       7.203507  4.964219       6.404771  44.09266 17.76513 45.71389 17.21511 -1.621231      24.73782 
1 1 1 13  2  20 o 73.32387 13.00590  16.98613       5.598046  20.67181       9.003671  14.66345       7.147526  79.43194 19.17183 67.21581 17.57995 12.21613       26.01180 
1 1 1 13  2  21 o 114.1861 10.66390  38.61441       7.104692  50.79480       11.67589  31.45276       8.952941  127.7455 15.28263 100.6267 14.87669 27.11881       21.32779 
1 1 1 13  2  22 o 181.7715 17.65416  107.2834       17.78252  101.1553       21.27584  121.4858       32.38945  176.9688 20.10221 186.5743 29.02721 -9.605576      35.30833 
1 1 1 13  2  23 o 219.6532 18.94689  172.0183       15.37622  174.2304       16.53157  157.8307       41.86569  237.8197 11.62305 201.4867 36.06721 36.33298       37.89378 
1 1 1 13  2  24 o 158.0946 8.695488  78.31258       8.054948  81.94131       10.55692  73.25660       12.46130  163.1708 10.81804 153.0183 13.61676 10.15250       17.39098 
1 1 1 13  2  25 o 45.49212 11.95458  5.026366       4.443651  2.276854       6.018589  8.321305       6.588562  39.19592 16.07181 51.78832 17.70156 -12.59240      23.90917 
1 1 1 13  2  26 o 150.5538 9.021434  71.46461       8.061852  74.31993       10.91073  68.03124       11.96433  154.3882 11.81663 146.7195 13.63497 7.668671       18.04287 
1 1 1 13  2  27 o 49.80183 13.50763  6.883284       5.771220  -4.446781      12.42441  10.00053       6.516958  44.79807 20.52648 54.80560 17.56382 -10.00753      27.01526 
1 1 1 13  2  28 o 45.39943 13.04237  4.601318       5.587312  -9.352038      12.90900  7.817855       6.197940  41.55434 19.65236 49.24451 17.15220 -7.690170      26.08473 
1 1 1 13  2  29 o 125.0999 9.154587  51.08652       6.762416  51.25307       8.919746  50.86140       10.37034  126.2122 11.81694 123.9875 13.98520 2.224670       18.30917 
1 1 1 13  2  30 o 53.74286 14.93544  9.839087       6.080781  12.98641       13.56195  9.047154       6.802927  57.47359 23.89884 50.01214 17.91968 7.461449       29.87088 
1 1 1 13  2  31 o 102.3601 10.12047  37.52584       6.091817  38.98555       8.086545  35.61048       9.263073  106.4217 12.70535 98.29852 15.75657 8.123184       20.24093 
1 1 1 13  2  32 o 61.09100 12.04908  16.03830       5.000806  9.219819       7.203526  22.38129       6.947819  46.79947 18.09885 75.38255 15.91077 -28.58308      24.09816 
1 1 1 13  3  0  o 663.4022 31.01249  1425.512       112.0063  1282.129       199.1855  1491.816       135.4502  630.7017 52.80651 696.1028 32.53570 -65.40106      62.02499 
1 1 1 13  3  1  o 396.4402 15.45673  468.2577       34.61225  500.1073       60.59709  452.8348       42.16788  405.4927 24.98748 387.3878 18.20076 18.10486       30.91346 
1 1 1 13  3  2  o 387.9166 14.80754  461.1682       31.85557  438.8454       56.13020  471.7744       38.69006  380.0308 24.69628 395.8024 16.34462 -15.77158      29.61508 
1 1 1 13  3  3  o 536.3519 18.82060  875.6340       60.32800  922.6770       86.27200  830.6186       84.39240  550.5930 26.19950 522.1110 27.02678 28.48199       37.64120 
1 1 1 13  3  4  o 375.6222 24.21218  560.9794       3.598162  320.2506       92.05322  561.3477       3.600914  317.9858 48.40442 433.2587 1.389694 -115.2729      48.42436 
1 1 1 13  3  5  o 432.3362 29.42161  617.1935       61.17227  521.7825       128.3608  645.2303       69.58201  403.7917 53.15312 460.8807 25.24423 -57.08908      58.84322 
1 1 1 13  3  6  o 365.2904 23.48410  403.3519       43.87930  422.9246       89.99358  397.2476       50.25824  368.5172 40.83264 362.0636 23.21005 6.453552       46.96819 
1 1 1 13  3  7  o 499.0580 25.23355  756.8228       75.31401  756.8228       75.31401  0.000000       0.000000  499.0580 25.23355 ?        ?        ?              ?        
1 1 1 13  3  8  o 114.0596 14.82845  39.13260       10.11518  39.13260       10.11518  0.000000       0.000000  114.0596 14.82845 ?        ?        ?              ?        
1 1 1 13  3  9  o 155.3035 8.667169  70.36797       7.265691  77.27809       13.91224  67.77640       8.519891  160.2570 14.51556 150.3500 9.475108 9.906952       17.33434 
1 1 1 13  3  10 o 324.9374 7.554832  264.9167       3.430175  263.6016       3.450522  375.4490       31.63307  296.8847 1.943348 352.9900 14.98417 -56.10526      15.10966 
1 1 1 13  3  11 o 513.9620 10.79755  666.3240       5.005225  664.9673       5.017494  942.7024       71.61437  471.5359 1.779204 556.3881 21.52168 -84.85220      21.59509 
1 1 1 13  3  12 o 352.4240 13.94165  372.9268       27.41042  392.5444       48.97535  363.9789       33.07600  358.0017 22.87421 346.8463 15.94519 11.15546       27.88330 
1 1 1 13  3  13 f 265.3406 11.40880  216.3974       17.49941  201.3301       28.09353  225.9500       22.36910  257.1732 18.26562 273.5080 13.67516 -16.33478      22.81760 
1 1 1 13  3  14 o 143.6709 8.875918  63.33421       7.366419  58.14759       11.80359  66.64300       9.427714  138.5746 14.24243 148.7671 10.59627 -10.19255      17.75184 
1 1 1 13  3  15 o 149.3595 8.450169  66.35997       7.443951  73.51285       11.74452  61.55686       9.624002  155.8981 12.59645 142.8208 11.26725 13.07729       16.90034 
1 1 1 13  3  16 o 258.7857 9.515929  203.5919       14.67878  200.3435       21.55657  206.4004       20.04376  256.6836 14.04220 260.8878 12.84633 -4.204224      19.03186 
1 1 1 13  3  17 o 370.6267 15.12683  431.1874       30.84769  426.0246       55.41360  433.5058       37.13340  365.6919 25.33698 375.5615 16.53246 -9.869629      30.25367 
1 1 1 13  3  18 o 139.2320 8.490306  59.28535       6.967387  57.03255       10.68747  60.95045       9.188328  136.6987 13.07267 141.7653 10.83728 -5.066605      16.98061 
1 1 1 13  3  19 o 80.25005 13.73114  21.10090       5.930441  18.86465       12.14545  21.80099       6.795632  76.19042 23.92774 84.30967 13.47740 -8.119247      27.46229 
1 1 1 13  3  20 o 78.25961 13.17941  22.35945       5.901640  11.88184       11.46000  26.14100       6.884758  64.17448 23.22464 92.34476 12.46609 -28.17028      26.35882 
1 1 1 13  3  21 o 55.24222 13.77867  8.731893       6.565569  14.49529       7.238255  -18.02352      15.59554  66.53931 17.82872 43.94513 21.01295 22.59418       27.55735 
1 1 1 13  3  22 o 252.2263 9.555282  198.2782       14.34278  183.7307       20.77620  211.5238       19.82473  242.7927 14.30817 261.6599 12.66846 -18.86711      19.11056 
1 1 1 13  3  23 o 89.76360 11.56607  27.71899       5.764031  18.86486       8.978858  33.92565       7.517567  74.74703 19.77831 104.7802 11.99643 -30.03313      23.13214 
1 1 1 13  3  24 o 68.10896 11.08243  15.58997       4.660404  21.30051       6.363782  8.985056       6.844002  82.65218 12.87403 53.56574 18.04275 29.08643       22.16487 
1 1 1 13  3  25 o 197.6193 8.333326  121.3026       9.838056  119.7727       13.56259  123.0015       14.29229  196.4572 11.54326 198.7814 12.02208 -2.324234      16.66665 
1 1 1 13  3  26 o 164.7966 8.798398  85.87759       8.526601  89.60255       11.25692  80.86391       13.05982  169.8205 11.08366 159.7728 13.66747 10.04765       17.59680 
1 1 1 13  3  27 o 101.9772 14.45174  36.62485       7.705433  35.77041       14.75116  36.94548       9.036253  96.69653 25.23832 107.2580 14.08680 -10.56145      28.90347 
1 1 1 13  3  28 o 59.60637 14.41354  12.60018       5.808414  10.24485       12.04449  13.31393       6.630342  57.65857 23.06277 61.55417 17.29477 -3.895596      28.82708 
1 1 1 13  3  29 o 42.80509 13.27763  2.196916       5.251434  3.589094       12.32370  1.888033       5.804843  48.99393 21.59313 36.61625 15.45699 12.37768       26.55526 
1 1 1 13  3  30 o 95.48096 9.702657  31.38676       5.483966  33.46389       7.463172  28.94902       8.085109  99.97754 12.48173 90.98439 14.85842 8.993149       19.40531 
1 1 1 13  3  31 o 109.1867 15.08820  43.71918       9.852657  0.000000       0.000000  43.71918       9.852657  ?        ?        109.1867 15.08820 ?              ?        
1 1 1 13  4  0  o 92.00165 8.441654  25.63813       4.392524  26.15145       5.425841  24.66191       7.482468  93.40598 9.712836 90.59732 13.80967 2.808655       16.88331 
1 1 1 13  4  1  o 403.2003 16.57072  494.7109       39.65116  509.9380       53.38808  475.9794       59.21372  410.5267 21.74486 395.8739 25.01031 14.65280       33.14143 
1 1 1 13  4  2  o 323.5076 11.46585  313.4305       22.04113  301.9059       29.32438  328.3963       33.41676  316.8000 15.47738 330.2152 16.92080 -13.41519      22.93170 
1 1 1 13  4  3  o 324.6336 20.62186  337.7748       33.63157  291.4020       67.25392  353.2380       38.83616  307.0970 36.61810 342.1702 18.97788 -35.07318      41.24373 
1 1 1 13  4  4  o 228.6955 14.09228  178.7583       14.86545  125.2562       31.45633  194.1424       16.86782  202.9776 25.91275 254.4134 11.08594 -51.43576      28.18455 
1 1 1 13  4  5  o 556.5574 28.68222  945.4821       95.47046  945.4821       95.47046  0.000000       0.000000  556.5574 28.68222 ?        ?        ?              ?        
1 1 1 13  4  6  o 95.55596 10.48959  27.38253       5.994635  27.38253       5.994635  0.000000       0.000000  95.55596 10.48959 ?        ?        ?              ?        
1 1 1 13  4  7  o 91.14924 8.267410  25.07000       4.482516  26.91807       6.189956  23.03225       6.499862  94.72168 10.92677 87.57680 12.40991 7.144882       16.53482 
1 1 1 13  4  8  o 534.5751 16.97840  861.8112       50.59478  890.9194       90.14707  848.4257       61.13077  539.4781 27.94033 529.6721 19.29774 9.805969       33.95681 
1 1 1 13  4  9  o 427.4192 10.59409  531.8719       25.40217  604.0746       45.68644  499.5619       30.56177  447.2115 17.08158 407.6268 12.53630 39.58469       21.18819 
1 1 1 13  4  10 o 212.6757 10.84839  136.2811       13.24121  137.3474       22.11345  135.6851       16.53271  213.0486 17.35528 212.3028 13.02093 0.7457886      21.69679 
1 1 1 13  4  11 o 374.3231 13.71273  457.2014       27.42402  350.6714       48.17262  508.2805       33.35691  338.0917 23.82426 410.5545 13.58528 -72.46283      27.42545 
1 1 1 13  4  12 o 234.0910 7.714051  153.3925       10.03504  136.1460       11.87642  196.4374       18.76274  212.8894 9.327930 255.2926 12.28886 -42.40321      15.42810 
1 1 1 13  4  13 o 251.9234 10.89672  197.0797       15.73360  174.7797       25.38795  210.9846       20.04746  239.5022 17.72441 264.3446 12.68068 -24.84239      21.79345 
1 1 1 13  4  14 o 354.4966 14.13832  402.9270       28.26448  326.2633       45.67416  450.5053       35.98160  324.1096 23.56310 384.8837 15.63164 -60.77414      28.27663 
1 1 1 13  4  15 o 113.9010 8.823109  41.22095       5.672929  32.11330       9.040399  47.13665       7.285975  102.7312 14.71427 125.0708 9.740596 -22.33954      17.64622 
1 1 1 13  4  16 o 148.6020 8.065519  67.51460       7.018723  51.38068       9.827326  84.31297       10.02765  130.0922 12.63100 167.1117 10.03335 -37.01955      16.13104 
1 1 1 13  4  17 o 279.2520 14.08242  248.9849       20.90260  230.9996       39.05644  256.2042       24.74465  269.1216 24.26597 289.3824 14.29759 -20.26080      28.16485 
1 1 1 13  4  18 o 167.7295 11.93584  79.13677       10.01124  103.0817       22.22653  73.04250       11.21309  180.6677 20.57050 154.7913 12.11246 25.87634       23.87168 
1 1 1 13  4  19 o 139.9929 11.39120  61.88308       8.886972  63.79245       10.88320  58.06207       15.39573  144.3184 12.60923 135.6674 18.97486 8.651016       22.78240 
1 1 1 13  4  20 o 75.82251 13.57433  18.41961       6.122036  15.23596       7.977450  22.98074       9.548560  68.19962 18.90314 83.44541 19.48643 -15.24580      27.14866 
1 1 1 13  4  21 o 132.4517 8.568268  54.19525       6.633086  52.77362       10.47176  55.14787       8.572061  130.5815 13.40885 134.3218 10.67068 -3.740372      17.13654 
1 1 1 13  4  22 o 176.3979 8.444848  96.19510       8.808262  94.16431       13.41390  97.73456       11.67904  174.3289 12.86588 178.4669 10.94216 -4.138046      16.88970 
1 1 1 13  4  23 o 166.6596 9.064841  86.33693       9.032438  83.59153       12.61981  89.22054       12.93357  163.9178 12.87302 169.4014 12.76600 -5.483597      18.12968 
1 1 1 13  4  24 o 162.8774 8.756663  82.28595       8.327135  84.08169       13.34384  81.14061       10.65683  163.6426 13.63447 162.1123 10.99172 1.530350       17.51333 
1 1 1 13  4  25 o 58.55716 12.63482  11.40308       4.828470  11.90479       6.957812  10.93702       6.706116  59.66371 17.99846 57.45061 17.73726 2.213097       25.26964 
1 1 1 13  4  26 o 56.88813 11.38032  9.853247       4.376789  17.29861       6.677260  4.244586       5.795419  71.83483 15.95725 41.94142 16.22999 29.89341       22.76063 
1 1 1 13  4  27 o 77.81484 11.50368  20.51508       5.161114  19.75378       6.950038  21.45105       7.706230  76.46654 15.72255 79.16315 16.79702 -2.696609      23.00735 
1 1 1 13  4  28 o 112.0155 9.810893  41.85642       6.399968  49.92225       8.839074  32.96817       9.278769  124.9174 11.83144 99.11357 15.65348 25.80379       19.62179 
1 1 1 13  4  29 o 98.12213 12.53082  31.69058       7.353479  0.000000       0.000000  31.69058       7.353479  ?        ?        98.12213 12.53082 ?              ?        
1 1 1 13  4  30 o 63.37047 16.70289  15.34799       6.419787  0.000000       0.000000  15.34799       6.419787  ?        ?        63.37047 16.70289 ?              ?        
1 1 1 13  4  31 o 53.53988 22.66348  14.41260       12.53479  14.41260       12.53479  0.000000       0.000000  53.53988 22.66348 ?        ?        ?              ?        
1 1 1 13  5  0  f 442.5355 16.48479  581.6717       41.83643  635.3442       71.24272  553.4204       51.68727  457.0585 26.06288 428.0124 20.19207 29.04608       32.96958 
1 1 1 13  5  1  o 355.9707 14.34681  387.8405       28.97721  366.5024       48.75498  399.4948       36.03183  347.6877 23.44679 364.2536 16.54003 -16.56592      28.69363 
1 1 1 13  5  2  o 354.8041 16.65514  379.0933       35.34136  0.000000       0.000000  379.0933       35.34136  ?        ?        354.8041 16.65514 ?              ?        
1 1 1 13  5  3  o 402.5831 16.57674  488.0927       39.91177  0.000000       0.000000  488.0927       39.91177  ?        ?        402.5831 16.57674 ?              ?        
1 1 1 13  5  4  o 306.8296 20.10254  289.2322       32.31551  291.1043       37.65104  283.9954       62.97297  310.3123 20.28764 303.3469 34.71109 6.965393       40.20508 
1 1 1 13  5  5  o 683.9741 48.04629  1619.582       154.1367  1655.919       173.6723  1484.772       334.5122  728.1824 39.87899 639.7658 87.42682 88.41663       96.09258 
1 1 1 13  5  6  o 661.6930 16.43186  1324.265       60.28609  1347.220       108.0694  1313.894       72.63872  663.8737 27.21892 659.5122 18.41616 4.361511       32.86372 
1 1 1 13  5  7  o 122.8719 8.594937  42.99223       5.583272  50.49674       11.21682  40.52046       6.437418  129.5014 14.48269 116.2425 9.259776 13.25887       17.18987 
1 1 1 13  5  8  o 661.6332 24.93482  1354.079       91.84099  1411.359       163.8599  1327.844       110.8970  666.5032 41.10778 656.7632 28.23350 9.739990       49.86963 
1 1 1 13  5  9  o 320.8354 13.75488  324.3501       24.72947  275.8777       41.27880  351.4861       30.88535  300.4524 22.97233 341.2185 15.13469 -40.76614      27.50976 
1 1 1 13  5  10 o 129.3031 10.52429  50.65544       6.892430  50.25753       14.18623  50.77839       7.885711  128.6109 18.44348 129.9953 10.14301 -1.384369      21.04858 
1 1 1 13  5  11 o 86.42207 7.865069  19.86675       3.770166  30.14268       7.176705  15.94989       4.430819  100.0133 11.99834 72.83084 10.17237 27.18246       15.73014 
1 1 1 13  5  12 o 127.5325 8.876287  48.54427       6.084821  50.38511       11.57173  47.84076       7.153677  128.9244 15.00780 126.1407 9.482609 2.783714       17.75257 
1 1 1 13  5  13 o 189.4475 8.762166  107.5271       9.540847  111.8700       15.99940  105.1305       11.88531  192.1271 13.92415 186.7678 10.64050 5.359283       17.52433 
1 1 1 13  5  14 f 114.7833 9.860830  39.03367       6.380613  42.94559       11.28547  37.19566       7.735684  118.6412 15.90515 110.9253 11.66062 7.715927       19.72166 
1 1 1 13  5  15 o 202.8411 10.28115  129.4633       11.88283  110.4119       19.15816  141.3751       15.14885  189.6350 16.89231 216.0471 11.72425 -26.41211      20.56230 
1 1 1 13  5  16 o 205.3688 13.52914  126.8276       12.14382  137.7707       30.77887  124.8100       13.21598  207.7557 24.77156 202.9819 10.88669 4.773819       27.05828 
1 1 1 13  5  17 o 113.9292 8.418773  40.85903       5.531749  30.60158       8.177074  49.51439       7.511399  99.96838 13.67694 127.8900 9.820601 -27.92159      16.83755 
1 1 1 13  5  18 o 78.04334 11.68663  19.15722       5.408873  13.86523       7.371796  25.32852       7.960708  65.48299 18.17898 90.60369 14.69128 -25.12070      23.37325 
1 1 1 13  5  19 o 122.6543 14.11882  50.11690       7.028521  46.35398       17.94749  50.79854       7.638628  116.0183 26.45325 129.2904 9.878767 -13.27213      28.23764 
1 1 1 13  5  20 o 117.3187 9.671763  44.68072       6.341506  35.55429       10.35726  50.15383       8.020688  106.4361 16.27082 128.2013 10.46099 -21.76517      19.34353 
1 1 1 13  5  21 o 52.36814 12.58499  4.898338       4.210390  15.89355       9.191500  1.978519       4.736556  69.09723 20.65137 35.63906 14.38918 33.45817       25.16998 
1 1 1 13  5  22 o 147.3366 8.530027  67.22034       7.345821  66.61900       11.64812  67.61743       9.465385  146.2591 13.31639 148.4141 10.66392 -2.154999      17.06005 
1 1 1 13  5  23 o 138.0559 10.10796  52.12375       7.180077  76.83337       15.61012  45.49325       8.086237  154.7003 16.87208 121.4116 11.13628 33.28876       20.21593 
1 1 1 13  5  24 o 77.84750 11.14881  18.85800       4.717485  23.32788       8.546149  16.89913       5.657520  83.40587 17.68159 72.28914 13.58475 11.11673       22.29762 
1 1 1 13  5  25 o 92.68061 11.04134  30.39747       5.481022  20.11143       8.810192  36.89228       7.000747  76.25238 19.30141 109.1088 10.72848 -32.85646      22.08268 
1 1 1 13  5  26 o 34.03448 10.53110  -0.4905629     4.115563  -2.941102      6.424567  1.214929       5.359667  32.71322 14.90170 35.35575 14.88475 -2.642532      21.06220 
1 1 1 13  5  27 o 61.37361 11.41066  12.79991       4.198722  14.56349       6.534605  11.55985       5.479535  64.66234 16.75959 58.08488 15.48965 6.577454       22.82133 
1 1 1 13  5  28 o 83.63026 12.41768  22.60711       6.418027  44.08099       10.49844  9.792653       8.109975  114.0714 15.38869 53.18913 19.49316 60.88227       24.83536 
1 1 1 13  5  29 o 55.00928 22.57318  11.42356       11.88409  11.42356       11.88409  0.000000       0.000000  55.00928 22.57318 ?        ?        ?              ?        
1 1 1 13  5  30 f 57.78876 14.95513  13.06112       6.015152  21.66050       12.10679  10.24260       6.931164  65.03211 23.81949 50.54540 18.09021 14.48671       29.91027 
1 1 1 13  5  31 o 39.88126 12.55674  1.058447       5.032884  12.68664       10.69529  -2.248798      5.703872  50.83379 21.18769 28.92872 13.48218 21.90507       25.11349 
1 1 1 13  6  0  o 500.5460 17.44175  758.4874       51.34776  782.9017       80.79156  741.9426       66.50809  506.5461 26.66863 494.5458 22.48649 12.00034       34.88349 
1 1 1 13  6  1  o 567.1342 36.01500  1164.766       74.36832  857.4195       206.8277  1210.403       79.69861  502.1026 68.87632 632.1657 21.08014 -130.0631      72.02999 
1 1 1 13  6  2  o 198.0199 8.851687  115.4656       10.37302  135.3055       16.14256  101.5114       13.53806  212.2066 12.71942 183.8331 12.31364 28.37350       17.70337 
1 1 1 13  6  3  o 277.9001 19.03400  233.5204       31.63480  233.5204       31.63480  0.000000       0.000000  277.9001 19.03400 ?        ?        ?              ?        
1 1 1 13  6  4  o 298.7382 14.77056  268.7649       26.38967  268.7649       26.38967  0.000000       0.000000  298.7382 14.77056 ?        ?        ?              ?        
1 1 1 13  6  5  o 553.9390 14.49718  930.6343       46.45340  932.8412       76.01473  929.3188       58.68699  553.4387 22.96582 554.4393 17.69871 -1.000549      28.99436 
1 1 1 13  6  6  o 142.0777 7.230253  60.55093       6.121027  60.01367       8.290845  61.19464       9.075094  141.4082 9.803424 142.7471 10.63010 -1.338882      14.46051 
1 1 1 13  6  7  o 304.2551 10.42544  280.5336       18.44699  274.0233       29.59171  284.6716       23.59204  301.0231 16.43705 307.4871 12.82898 -6.463928      20.85089 
1 1 1 13  6  8  o 151.0712 7.923481  68.58523       7.141960  62.31075       9.940690  75.27939       10.26776  143.9085 11.55005 158.2339 10.85000 -14.32545      15.84696 
1 1 1 13  6  9  o 141.2370 8.466748  61.10371       7.017327  48.98257       10.12514  72.30732       9.734384  127.4106 13.28769 155.0635 10.49669 -27.65293      16.93350 
1 1 1 13  6  10 o 284.1321 10.37124  242.0681       17.25258  255.5737       27.67117  233.4791       22.06680  290.2399 15.94131 278.0244 13.27120 12.21552       20.74247 
1 1 1 13  6  11 o 242.5946 7.693954  175.0557       9.391391  173.1524       10.67692  181.5629       19.74149  240.2072 7.432135 244.9821 13.47409 -4.774887      15.38791 
1 1 1 13  6  12 o 110.2663 7.623496  36.11424       4.903524  39.10168       7.988741  34.30832       6.211253  113.7848 11.73945 106.7478 9.729132 7.037003       15.24699 
1 1 1 13  6  13 f 135.3156 8.442575  54.02528       6.388845  59.28053       11.47554  51.66473       7.691015  139.7103 13.73404 130.9209 9.822647 8.789429       16.88515 
1 1 1 13  6  14 o 298.1501 29.66296  338.8610       30.53768  267.2988       85.96156  349.1965       32.66859  258.7804 57.07577 337.5199 16.18395 -78.73947      59.32591 
1 1 1 13  6  15 o 211.2188 18.28485  154.2983       14.19001  130.2686       38.95398  157.9749       15.23693  194.1652 34.82496 228.2723 11.16087 -34.10710      36.56970 
1 1 1 13  6  16 o 127.1987 10.48737  49.91574       7.929295  51.53443       10.75304  47.98654       11.73918  129.6871 13.86398 124.7104 15.73942 4.976776       20.97473 
1 1 1 13  6  17 o 104.0977 12.60725  34.47030       7.440138  22.59201       10.11684  48.46183       10.97996  82.84484 20.52452 125.3505 14.64631 -42.50567      25.21449 
1 1 1 13  6  18 o 179.3662 10.03549  100.4289       10.39598  95.05967       16.78059  103.7733       13.24366  174.6237 16.06785 184.1088 12.02783 -9.485092      20.07099 
1 1 1 13  6  19 o 119.4760 9.729337  46.96328       6.479325  33.33001       10.15218  56.33294       8.416303  103.0327 16.47549 135.9193 10.35366 -32.88663      19.45867 
1 1 1 13  6  20 o 114.5988 11.35277  28.87443       5.527620  62.96016       16.60767  24.62802       5.861833  139.5390 19.90063 89.65855 10.93189 49.88044       22.70553 
1 1 1 13  6  21 f 77.42755 11.17896  21.22481       4.424586  15.23518       8.704345  23.31169       5.137886  67.52120 20.07768 87.33391 9.836833 -19.81271      22.35792 
1 1 1 13  6  22 o 109.6230 9.223580  38.16230       5.686541  35.26094       9.634039  39.71362       7.044627  105.5325 15.26426 113.7135 10.35857 -8.180962      18.44716 
1 1 1 13  6  23 o 77.93626 10.79609  19.04945       4.374392  21.02780       8.607257  18.36053       5.079259  78.79549 18.56910 77.07704 11.01867 1.718452       21.59219 
1 1 1 13  6  24 o 188.0443 8.644894  110.5221       9.635835  110.6576       14.61505  110.4178       12.81579  187.5936 13.02675 188.4949 11.36840 -0.9012909     17.28979 
1 1 1 13  6  25 o 101.1156 14.04777  45.17631       6.976513  18.23437       14.66792  53.05318       7.931055  71.34470 26.20504 130.8865 10.13187 -59.54179      28.09553 
1 1 1 13  6  26 o 120.6758 14.62559  56.03051       8.339978  42.43948       16.68777  60.55522       9.628676  102.8660 26.84170 138.4856 11.62561 -35.61961      29.25118 
1 1 1 13  6  27 f 89.56052 12.22483  28.01748       6.292167  25.70321       8.491569  30.83539       9.370090  85.44751 17.21170 93.67352 17.36499 -8.226013      24.44965 
1 1 1 13  6  28 o 46.82511 20.69230  3.276554       11.39110  3.276554       11.39110  0.000000       0.000000  46.82511 20.69230 ?        ?        ?              ?        
1 1 1 13  6  29 o 30.10848 10.13986  -5.416602      4.935712  -18.30585      10.17208  -1.447469      5.644740  29.57373 14.70780 30.64323 13.96236 -1.069494      20.27971 
1 1 1 13  6  30 o 35.98907 10.82976  2.713827       4.083365  1.299693       5.507833  4.439672       6.084659  33.14107 14.52558 38.83706 16.06680 -5.695988      21.65952 
1 1 1 13  7  0  o 275.7709 16.92235  261.8708       19.98222  190.1427       46.76188  277.8943       22.10175  247.5421 31.58614 303.9996 12.15646 -56.45747      33.84470 
1 1 1 13  7  1  o 45.34645 12.98063  6.332288       3.699241  6.332288       3.699241  0.000000       0.000000  45.34645 12.98063 ?        ?        ?              ?        
1 1 1 13  7  2  o 281.2989 17.01639  239.3103       28.62740  239.3103       28.62740  0.000000       0.000000  281.2989 17.01639 ?        ?        ?              ?        
1 1 1 13  7  3  o 96.87773 8.495022  29.51679       4.573297  32.27236       5.682307  24.44953       7.705586  103.7085 9.161448 90.04699 14.30837 13.66148       16.99004 
1 1 1 13  7  4  o 203.7417 8.491854  125.4633       10.29992  115.1338       14.84299  135.0569       14.30449  195.5433 12.69206 211.9401 11.28529 -16.39687      16.98371 
1 1 1 13  7  5  o 202.2275 8.468016  123.4558       10.21096  115.9705       14.70314  130.4291       14.19142  196.2267 12.52869 208.2283 11.39566 -12.00165      16.93603 
1 1 1 13  7  6  o 244.9496 9.645245  181.5602       14.04199  176.1775       20.88116  186.0038       18.97252  241.4892 14.45808 248.4101 12.77054 -6.920975      19.29049 
1 1 1 13  7  7  o 248.0894 10.17560  184.5344       14.96834  153.3718       20.27001  221.9070       22.19799  225.1167 15.05567 271.0621 13.69300 -45.94540      20.35120 
1 1 1 13  7  8  o 227.3635 9.663535  156.3422       13.10675  155.0350       19.18743  157.4858       17.94625  226.3800 14.17204 228.3470 13.14111 -1.966980      19.32707 
1 1 1 13  7  9  o 210.5936 8.774598  135.1878       10.90206  110.3515       15.46583  159.7183       15.37030  190.9893 13.53998 230.1980 11.16438 -39.20865      17.54920 
1 1 1 13  7  10 o 133.6002 7.452909  54.49266       5.871963  48.08380       8.719769  59.81044       7.942910  126.2142 11.55182 140.9861 9.420132 -14.77190      14.90582 
1 1 1 13  7  11 o 255.9371 9.758812  198.8509       14.92070  198.0639       21.59223  199.5702       20.64195  255.3587 14.13841 256.5155 13.45522 -1.156830      19.51762 
1 1 1 13  7  12 o 90.64632 11.85460  25.20788       5.087790  26.42914       11.31179  24.89816       5.696517  90.48808 21.26255 90.80456 10.48952 -0.3164749     23.70920 
1 1 1 13  7  13 o 101.0773 13.17485  32.93613       5.898355  30.99105       14.02884  33.35380       6.500868  97.11349 24.23264 105.0412 10.34821 -7.927696      26.34969 
1 1 1 13  7  14 o 52.72860 12.50116  7.989522       4.387064  8.514107       7.973037  7.761732       5.253919  55.12703 19.43702 50.33017 15.72635 4.796856       25.00232 
1 1 1 13  7  15 o 72.76013 11.63807  18.66283       5.260748  7.215866       8.441923  25.93046       6.726552  53.30554 19.82465 92.21471 12.19680 -38.90917      23.27614 
1 1 1 13  7  16 o 124.0191 8.616160  46.89814       6.073582  47.39342       10.35292  46.63822       7.499750  124.0984 13.94923 123.9397 10.11789 0.1587372      17.23232 
1 1 1 13  7  17 o 61.66296 10.31669  13.90154       3.826149  5.457306       7.034809  17.44879       4.559512  47.57514 18.01236 75.75078 10.06433 -28.17564      20.63337 
1 1 1 13  7  18 o 134.8347 8.214272  55.47198       6.450441  56.83889       10.42318  54.62354       8.211841  135.8127 12.83257 133.8568 10.25779 1.955887       16.42854 
1 1 1 13  7  19 o 41.30630 10.12384  5.027742       3.322791  -5.111324      7.529215  7.480085       3.702894  34.26870 15.80326 48.34391 12.65803 -14.07522      20.24768 
1 1 1 13  7  20 o 118.1541 9.352999  42.66212       6.373008  29.06009       8.466124  60.44866       9.681179  96.24091 14.70884 140.0673 11.55700 -43.82642      18.70600 
1 1 1 13  7  21 o 36.51086 11.71708  -0.3982535E-01 3.475241  -4.030004      11.36714  0.3715868      3.650006  44.11195 19.98774 28.90977 12.23317 15.20218       23.43417 
1 1 1 13  7  22 o 131.6837 8.573521  57.37323       6.256809  35.92532       9.291585  75.16744       8.463240  106.5563 14.58023 156.8111 9.024302 -50.25475      17.14704 
1 1 1 13  7  23 o 201.3752 9.075959  127.0472       10.88342  125.2913       14.68821  129.1848       16.20653  200.2449 12.26482 202.5054 13.38157 -2.260544      18.15192 
1 1 1 13  7  24 f 73.99759 13.48727  20.48287       5.285292  13.27652       12.89732  21.93731       5.794155  64.21227 24.37030 83.78291 11.56347 -19.57064      26.97453 
1 1 1 13  7  25 o 73.96712 13.29610  18.18762       5.925106  26.73460       9.490520  12.72836       7.584912  87.45094 18.71149 60.48329 18.89512 26.96764       26.59221 
1 1 1 13  7  26 f 88.86081 11.49208  26.41538       5.851674  38.70509       8.898633  17.05196       7.767292  108.9659 13.65483 68.75568 18.48831 40.21027       22.98416 
1 1 1 13  7  27 o 122.3327 12.46203  50.07318       8.476079  62.52433       15.61290  44.86992       10.09292  129.4631 20.16467 115.2023 14.64906 14.26087       24.92406 
1 1 1 13  7  28 o 54.08327 12.48394  11.19989       4.805019  14.28587       6.672965  7.876712       6.924670  60.92155 17.43235 47.24498 17.87479 13.67657       24.96788 
1 1 1 13  7  29 o 37.95580 11.34383  3.201098       4.613304  -0.9446666     7.394326  5.843307       5.903095  34.40722 15.79109 41.50438 16.29022 -7.097164      22.68766 
1 1 1 13  8  0  o 167.9518 11.85084  84.94938       11.90365  84.94938       11.90365  0.000000       0.000000  167.9518 11.85084 ?        ?        ?              ?        
1 1 1 13  8  1  o 269.9958 16.93768  230.1772       20.45995  215.2457       48.62648  233.3893       22.55352  261.9232 31.04221 278.0683 13.56178 -16.14514      33.87537 
1 1 1 13  8  2  o 309.3187 8.736340  288.3571       16.15819  286.7493       22.59651  290.0395       23.11457  308.4575 12.24897 310.1800 12.46022 -1.722534      17.47268 
1 1 1 13  8  3  o 270.2486 14.82423  220.9991       23.95973  220.9991       23.95973  0.000000       0.000000  270.2486 14.82423 ?        ?        ?              ?        
1 1 1 13  8  4  o 102.1339 8.195047  31.83061       4.782748  32.86753       5.998341  30.02073       7.924705  104.5679 9.591496 99.69978 13.29054 4.868164       16.39009 
1 1 1 13  8  5  o 116.2246 7.640889  41.26714       5.232495  46.20139       7.125327  35.49170       7.708797  123.9593 9.611236 108.4899 11.88095 15.46945       15.28178 
1 1 1 13  8  6  o 293.0309 10.84201  260.8466       18.95894  264.9341       26.08828  256.2718       27.59947  295.6247 14.75566 290.4371 15.88921 5.187561       21.68401 
1 1 1 13  8  7  o 168.4363 9.092229  85.68172       9.107565  86.80072       13.65980  84.78615       12.22018  169.3312 13.48842 167.5413 12.19578 1.789886       18.18446 
1 1 1 13  8  8  o 111.4168 7.717639  36.03614       4.984310  32.14525       6.197910  43.15902       8.385875  103.2997 10.03229 119.5339 11.73035 -16.23428      15.43528 
1 1 1 13  8  9  o 72.60732 9.813127  14.58700       4.027549  10.01099       4.913417  23.95862       7.031495  56.32984 14.49918 88.88480 13.22738 -32.55496      19.62625 
1 1 1 13  8  10 o 93.95387 8.681091  27.01580       4.634977  27.63799       5.762833  25.87603       7.799842  95.70542 10.06823 92.20233 14.14483 3.503090       17.36218 
1 1 1 13  8  11 o 53.42036 12.32783  8.421719       4.568968  6.648297       6.374977  10.29479       6.551638  49.28468 17.37995 57.55604 17.48825 -8.271366      24.65566 
1 1 1 13  8  12 o 270.8136 17.53024  256.0770       19.95903  267.4560       21.93781  201.3998       48.08869  296.5245 12.37047 245.1028 32.80563 51.42168       35.06049 
1 1 1 13  8  13 o 304.1632 22.63136  281.3435       28.57634  269.3627       30.68736  359.5456       78.40164  294.5235 17.42181 313.8029 41.77552 -19.27945      45.26271 
1 1 1 13  8  14 o 200.5886 8.768857  123.5040       10.38558  100.0924       14.51997  148.0276       14.86082  180.6591 13.43877 220.5181 11.26813 -39.85904      17.53771 
1 1 1 13  8  15 o 75.69298 9.973017  15.80742       4.141623  24.40668       7.826527  12.46279       4.881047  88.84228 14.73001 62.54369 13.44883 26.29859       19.94603 
1 1 1 13  8  16 o 135.7423 8.457791  55.58989       6.632478  59.83427       11.06081  53.20691       8.287785  139.3458 13.27232 132.1388 10.48726 7.207001       16.91558 
1 1 1 13  8  17 o 228.1004 9.397640  160.2357       12.71896  165.5040       19.35681  156.2328       16.87264  230.9723 14.01289 225.2284 12.52604 5.743896       18.79528 
1 1 1 13  8  18 o 77.32928 9.789950  19.29867       4.020075  17.92908       7.279625  19.89961       4.822041  73.92384 16.84154 80.73472 9.986750 -6.810883      19.57990 
1 1 1 13  8  19 o 63.76366 10.67300  15.06200       3.693103  7.847321       7.847760  17.11423       4.185529  52.62695 19.19236 74.90038 9.343725 -22.27343      21.34600 
1 1 1 13  8  20 o 197.3918 8.632631  120.9156       10.18780  121.5632       14.25480  120.2395       14.56567  198.0326 12.03589 196.7510 12.37848 1.281570       17.26526 
1 1 1 13  8  21 o 151.8602 7.796543  71.49135       6.932662  70.06068       10.90381  72.46212       8.981849  150.0552 12.15014 153.6653 9.773356 -3.610107      15.59309 
1 1 1 13  8  22 o 86.01916 10.84499  22.90406       5.579184  0.000000       0.000000  22.90406       5.579184  ?        ?        86.01916 10.84499 ?              ?        
1 1 1 13  8  23 o 67.48732 14.66084  14.08426       4.227886  13.96195       16.93408  14.09240       4.366155  67.64172 27.24341 67.33293 10.84240 0.3087845      29.32168 
1 1 1 13  8  24 o 109.7985 10.97078  38.25240       7.084168  49.30090       11.09707  30.65265       9.203568  123.0396 15.08055 96.55739 15.93765 26.48217       21.94156 
1 1 1 13  8  25 o 46.35303 13.83209  3.451338       4.362088  8.602444       13.39947  2.840726       4.613390  56.61057 23.66559 36.09550 14.32642 20.51506       27.66417 
1 1 1 13  8  26 o 88.19102 14.32528  31.85133       6.332551  24.77221       14.50811  33.51745       7.038417  74.43310 26.22208 101.9490 11.54372 -27.51586      28.65057 
1 1 1 13  8  27 o 60.00115 12.27509  13.03216       4.471299  16.46596       7.691989  11.27973       5.495060  64.64978 18.77980 55.35252 15.81234 9.297264       24.55017 
1 1 1 13  8  28 o 44.79891 11.38181  4.665910       4.678512  14.67553       6.953471  -3.613613      6.324054  59.87220 17.97746 29.72561 13.96401 30.14659       22.76362 
1 1 1 13  8  29 o 34.04394 10.60059  1.603272       4.226708  -0.2642452     6.525446  2.953117       5.547790  32.78101 14.96573 35.30687 15.01721 -2.525856      21.20117 
1 1 1 13  9  0  o 118.6940 9.607947  44.84644       6.461496  31.00110       9.654098  56.08158       8.696595  100.9590 15.98896 136.4290 10.65851 -35.46994      19.21589 
1 1 1 13  9  1  o 166.4620 8.934504  84.46960       8.801971  77.56657       13.08916  90.16808       11.89245  160.0482 13.67461 172.8758 11.50246 -12.82765      17.86901 
1 1 1 13  9  2  o 165.3882 11.31517  81.77789       10.09871  86.66940       19.15580  79.89513       11.88434  168.1549 19.04779 162.6215 12.21943 5.533401       22.63035 
1 1 1 13  9  3  f 139.2550 6.948971  55.57540       5.645486  44.94205       7.119386  73.58847       9.266199  122.1823 9.742896 156.3277 9.911043 -34.14544      13.89794 
1 1 1 13  9  4  o 208.6423 12.59406  131.6996       15.71501  131.6996       15.71501  0.000000       0.000000  208.6423 12.59406 ?        ?        ?              ?        
1 1 1 13  9  5  o 37.70692 10.45785  2.603981       3.223378  2.590182       3.855623  2.636016       5.874581  34.92974 13.30840 40.48410 16.13547 -5.554359      20.91570 
1 1 1 13  9  6  o 53.64665 12.70461  7.875863       4.753150  11.00320       7.582863  5.851820       6.100368  60.02194 18.91531 47.27137 16.96582 12.75057       25.40921 
1 1 1 13  9  7  o 97.37492 8.595768  29.30875       4.754316  30.76501       5.954179  26.74691       7.897323  100.9962 9.857580 93.75360 14.08464 7.242645       17.19154 
1 1 1 13  9  8  o 199.8452 8.353896  120.4631       9.960728  111.1481       13.57008  131.3449       14.66697  191.5006 11.84857 208.1897 11.77971 -16.68915      16.70779 
1 1 1 13  9  9  o 45.04331 16.82775  4.840768       6.096019  0.000000       0.000000  4.840768       6.096019  ?        ?        45.04331 16.82775 ?              ?        
1 1 1 13  9  10 o 46.03160 13.59949  6.578597       4.003513  6.578597       4.003513  0.000000       0.000000  46.03160 13.59949 ?        ?        ?              ?        
1 1 1 13  9  11 o 133.7985 11.22237  54.39706       8.980119  54.39706       8.980119  0.000000       0.000000  133.7985 11.22237 ?        ?        ?              ?        
1 1 1 13  9  12 o 188.3363 8.235785  108.1084       9.274876  110.4019       13.11512  105.8138       13.11819  190.3734 11.51912 186.2992 11.77380 4.074203       16.47157 
1 1 1 13  9  13 o 176.2338 7.905015  93.77370       8.289505  82.67474       11.15479  107.4629       12.38824  164.6523 11.32785 187.8152 11.02891 -23.16284      15.81003 
1 1 1 13  9  14 o 278.6414 11.11139  242.4750       18.45675  253.7510       25.53427  230.1378       26.70890  285.9856 14.92908 271.2973 16.46130 14.68826       22.22278 
1 1 1 13  9  15 o 105.9790 10.79375  37.29304       6.220745  49.82686       8.574302  23.36380       9.039007  127.6127 11.23462 84.34531 18.43376 43.26741       21.58751 
1 1 1 13  9  16 o 144.4448 8.257727  64.22590       7.098570  62.67729       10.49421  65.53216       9.638124  142.6250 12.30291 146.2647 11.01810 -3.639664      16.51545 
1 1 1 13  9  17 o 153.8784 8.218320  73.39093       7.495213  68.31249       11.11878  77.62074       10.14736  148.6154 12.50971 159.1414 10.66163 -10.52609      16.43664 
1 1 1 13  9  18 f 58.95605 10.57924  13.08975       3.922882  3.156169       7.935998  16.30186       4.512780  45.00401 18.45447 72.90809 10.34957 -27.90408      21.15847 
1 1 1 13  9  19 o 100.1756 10.00994  34.20251       5.152466  26.26427       9.069957  37.98497       6.260796  88.91359 17.67903 111.4376 9.394017 -22.52405      20.01988 
1 1 1 13  9  20 f 117.0448 16.13967  63.88921       8.572546  23.03340       20.35952  72.69344       9.451190  80.43402 30.59707 153.6556 10.28470 -73.22159      32.27934 
1 1 1 13  9  21 o 104.9291 14.13847  27.64116       5.194252  52.54864       18.33920  25.46880       5.416031  118.9346 26.46478 90.92371 9.959963 28.01086       28.27695 
1 1 1 13  9  22 o 101.3609 13.31879  35.84882       7.723124  26.06505       11.22752  44.63610       10.64040  85.06555 21.92942 117.6563 15.12156 -32.59078      26.63758 
1 1 1 13  9  23 o 121.6915 16.21564  47.14162       8.415098  65.49627       22.03067  44.00616       9.105536  125.9365 29.72772 117.4465 12.96341 8.490028       32.43127 
1 1 1 13  9  24 o 97.21460 13.38746  33.61121       7.606376  30.71612       10.98577  36.27714       10.54203  91.24633 20.61698 103.1829 17.08324 -11.93655      26.77493 
1 1 1 13  9  25 o 82.54871 15.45016  28.01960       8.174586  18.60093       12.13223  35.85106       11.06285  66.98259 23.93793 98.11481 19.53982 -31.13223      30.90031 
1 1 1 13  9  26 o 65.33213 13.03449  14.67856       4.589738  21.04277       10.01325  12.98578       5.164186  70.36003 21.66588 60.30423 14.49764 10.05580       26.06898 
1 1 1 13  9  27 o 48.04926 13.85436  8.553356       6.387585  11.02092       8.764008  5.757206       9.329288  51.51242 19.95156 44.58610 19.22780 6.926319       27.70872 
1 1 1 13  9  28 o 66.82510 18.07365  19.07761       7.397371  19.07761       7.397371  0.000000       0.000000  66.82510 18.07365 ?        ?        ?              ?        
1 1 1 13  10 0  o 300.7875 10.78155  275.7141       19.37654  290.8248       28.10080  262.0172       26.75391  308.6392 15.22374 292.9358 15.27104 15.70343       21.56309 
1 1 1 13  10 1  o 210.4758 9.202471  134.4673       11.55299  135.2740       16.98889  133.7733       15.75733  210.9495 13.46605 210.0021 12.54621 0.9473267      18.40494 
1 1 1 13  10 2  o 218.0478 9.478084  145.5992       12.25911  133.5537       18.02467  155.9671       16.72248  209.3187 14.39836 226.7769 12.32978 -17.45815      18.95617 
1 1 1 13  10 3  o 107.8706 9.006187  37.49053       5.452798  25.37833       8.256003  46.86200       7.262097  91.12387 15.14926 124.6173 9.744005 -33.49339      18.01237 
1 1 1 13  10 4  o 79.01711 8.771385  18.23398       3.979769  16.54932       4.889933  21.53916       6.849301  73.94147 11.05779 84.09273 13.61888 -10.15125      17.54277 
1 1 1 13  10 5  o 70.11153 16.93941  15.72573       7.023485  15.72573       7.023485  0.000000       0.000000  70.11153 16.93941 ?        ?        ?              ?        
1 1 1 13  10 6  o 291.7613 9.987009  259.8816       17.40942  253.1852       23.98950  267.3321       25.30436  287.8806 13.93357 295.6419 14.31143 -7.761322      19.97402 
1 1 1 13  10 7  o 241.6022 15.95215  185.2810       17.97293  184.3477       40.89034  185.5045       20.00943  236.8243 28.87009 246.3802 13.57946 -9.555923      31.90430 
1 1 1 13  10 8  o 236.5921 12.95036  170.9698       18.32434  170.9698       18.32434  0.000000       0.000000  236.5921 12.95036 ?        ?        ?              ?        
1 1 1 13  10 9  o 53.77043 12.57180  9.176543       3.970500  9.176543       3.970500  0.000000       0.000000  53.77043 12.57180 ?        ?        ?              ?        
1 1 1 13  10 10 o 97.76921 8.155491  27.15660       4.572491  22.51999       5.579199  36.64220       7.980014  86.03709 10.84276 109.5013 12.18535 -23.46426      16.31098 
1 1 1 13  10 11 o 92.68739 9.493438  27.88608       4.826056  31.14271       6.155181  22.68928       7.775434  101.2236 10.16747 84.15119 16.03509 17.07241       18.98688 
1 1 1 13  10 12 o 94.02184 8.621645  26.27501       4.671209  24.19102       5.779035  30.20285       7.933879  89.05166 10.85093 98.99202 13.40106 -9.940361      17.24329 
1 1 1 13  10 13 o 87.04698 9.456934  25.13238       4.264729  27.30196       5.148276  20.38776       7.613326  94.83448 9.077145 79.25949 16.59337 15.57499       18.91387 
1 1 1 13  10 14 o 114.2932 8.123663  39.88379       5.431811  39.11306       6.964571  41.08061       8.678695  113.1805 10.28907 115.4058 12.57420 -2.225273      16.24733 
1 1 1 13  10 15 o 91.15091 9.416719  24.41779       4.857496  18.42814       6.074154  35.04386       8.090422  75.88332 13.89633 106.4185 12.71182 -30.53519      18.83344 
1 1 1 13  10 16 o 118.4401 9.558087  44.23156       6.682810  49.68867       9.191308  38.11118       9.733852  126.7534 12.12471 110.1267 14.77902 16.62668       19.11617 
1 1 1 13  10 17 o 37.68258 11.31699  0.4680561      4.560754  -2.858304      6.945131  2.990071       6.047413  34.75051 15.69572 40.61465 16.30770 -5.864143      22.63398 
1 1 1 13  10 18 o 70.74889 14.22310  19.60838       6.514635  -1.448164      17.11650  23.17536       7.044848  55.61914 24.92081 85.87865 13.71640 -30.25951      28.44620 
1 1 1 13  10 19 o 148.6821 18.90472  96.18719       11.86340  55.50298       27.23337  105.7158       13.17964  113.1244 35.86760 184.2399 11.96116 -71.11557      37.80945 
1 1 1 13  10 20 o 72.40607 23.28468  18.69963       11.44621  18.69963       11.44621  0.000000       0.000000  72.40607 23.28468 ?        ?        ?              ?        
1 1 1 13  10 21 o 48.16858 14.05012  1.340824       7.227203  -8.140472      10.17223  11.00541       10.27009  37.49763 17.64518 58.83953 21.86942 -21.34189      28.10025 
1 1 1 13  10 22 o 38.14087 12.50171  -5.193043      6.775226  -5.111602      9.258205  -5.286948      9.941475  37.47605 17.36693 38.80568 17.98779 -1.329636      25.00342 
1 1 1 13  10 23 o 47.05591 13.82757  3.139122       6.741852  -3.065606      9.264281  10.12427       9.829653  38.75088 17.74432 55.36093 21.21194 -16.61005      27.65515 
1 1 1 13  10 24 o 69.21953 20.08355  18.57870       8.801705  0.000000       0.000000  18.57870       8.801705  ?        ?        69.21953 20.08355 ?              ?        
1 1 1 13  10 25 o 46.86448 13.50428  5.833767       6.901217  -11.04584      13.24303  12.12664       8.085945  38.41906 18.61775 55.30990 19.56634 -16.89084      27.00856 
1 1 1 13  10 26 o 65.72018 12.72234  17.61845       4.728772  17.50896       9.999118  17.64999       5.366860  60.99052 21.73874 70.44985 13.22344 -9.459335      25.44469 
1 1 1 13  10 27 o 53.56686 15.24681  11.71909       6.886483  24.79188       13.01146  6.632220       8.116469  64.01268 24.43383 43.12104 18.24415 20.89164       30.49362 
1 1 1 13  11 0  o 82.77094 11.19568  23.80260       5.268876  11.12382       7.948570  33.74018       7.037049  60.13145 19.41062 105.4104 11.16248 -45.27896      22.39137 
1 1 1 13  11 1  o 59.37048 12.17262  11.43688       4.646811  8.145717       7.403121  13.57655       5.969166  53.59598 18.74138 65.14499 15.53870 -11.54901      24.34524 
1 1 1 13  11 2  o 159.0866 9.077763  78.56772       8.483911  65.68386       12.45131  89.73260       11.59095  146.3327 14.22747 171.8405 11.27840 -25.50784      18.15553 
1 1 1 13  11 3  o 75.05323 11.90938  17.66579       5.182773  21.81990       8.027683  14.69675       6.786707  82.53296 16.83400 67.57350 16.85080 14.95946       23.81876 
1 1 1 13  11 4  o 119.0664 12.05389  43.22332       8.583460  0.000000       0.000000  43.22332       8.583460  ?        ?        119.0664 12.05389 ?              ?        
1 1 1 13  11 5  o 203.1581 13.63159  128.9450       13.77213  131.3447       29.03182  128.2482       15.64446  201.5497 24.08495 204.7665 12.77484 -3.216766      27.26318 
1 1 1 13  11 6  o 233.4368 11.18063  165.9320       15.60925  165.9320       15.60925  0.000000       0.000000  233.4368 11.18063 ?        ?        ?              ?        
1 1 1 13  11 7  o 214.3346 12.42237  140.6274       15.92366  140.6274       15.92366  0.000000       0.000000  214.3346 12.42237 ?        ?        ?              ?        
1 1 1 13  11 8  o 220.6758 8.789125  149.1887       11.58298  148.0353       15.93362  150.4813       16.86790  219.9059 12.11522 221.4457 12.73642 -1.539810      17.57825 
1 1 1 13  11 9  o 197.3715 8.827375  119.3395       10.39857  115.9424       14.18275  123.2883       15.29135  194.4572 12.19523 200.2858 12.76584 -5.828537      17.65475 
1 1 1 13  11 10 o 68.33932 10.24613  14.59329       3.924444  13.53989       4.878921  16.52409       6.605337  65.24281 12.96074 71.43584 15.87298 -6.193031      20.49225 
1 1 1 13  11 11 o 147.3575 8.103315  66.05688       7.106144  61.59708       9.491153  71.74614       10.71986  141.8259 11.18966 152.8891 11.72375 -11.06314      16.20663 
1 1 1 13  11 12 o 125.2653 7.929111  46.84981       5.859571  39.92715       7.583123  57.10854       9.231211  114.1155 11.11111 136.4151 11.31488 -22.29962      15.85822 
1 1 1 13  11 13 o 118.9546 8.210836  43.84040       5.801173  47.71354       8.019243  39.58835       8.402354  124.7462 10.74879 113.1630 12.41510 11.58323       16.42167 
1 1 1 13  11 14 o 126.6136 9.994165  51.21348       7.351420  44.65020       11.35205  55.95386       9.647622  118.6863 15.99291 134.5410 11.99001 -15.85471      19.98833 
1 1 1 13  11 15 o 105.4958 7.521010  33.99487       4.721416  32.04870       6.306683  36.47641       7.121507  102.1689 10.32134 108.8228 10.94223 -6.653931      15.04202 
1 1 1 13  11 16 o 245.7049 18.34353  198.5236       20.75663  236.3059       49.01055  190.2656       22.91298  247.0775 33.16729 244.3323 15.68030 2.745163       36.68707 
1 1 1 13  11 17 o 91.58990 12.72707  28.84165       6.458337  24.46446       10.86756  31.23155       8.030153  83.52988 21.59540 99.64994 13.47412 -16.12006      25.45414 
1 1 1 13  11 18 o 146.6168 16.46912  69.64617       14.44111  69.64617       14.44111  0.000000       0.000000  146.6168 16.46912 ?        ?        ?              ?        
1 1 1 13  11 19 o 222.9187 9.973693  158.6031       13.28144  148.8567       18.59909  168.7442       18.97206  215.6096 14.42372 230.2278 13.77877 -14.61815      19.94739 
1 1 1 13  11 20 o 56.06873 14.38019  10.13984       6.260813  8.417054       9.073224  11.70571       8.650173  53.40153 20.39889 58.73592 20.27423 -5.334393      28.76038 
1 1 1 13  11 21 f 153.2362 10.51702  78.33254       9.428804  63.12165       13.61438  92.35326       13.07090  136.9888 16.61753 169.4836 12.89530 -32.49478      21.03405 
1 1 1 13  11 22 o 41.94591 13.08893  0.9133874      6.335578  0.2462920      10.01664  1.358235       8.179626  42.97082 19.17220 40.92100 17.82434 2.049824       26.17785 
1 1 1 13  11 23 o 69.47887 14.98933  16.73678       6.936173  31.85941       11.93655  9.027231       8.522755  87.85922 22.59067 51.09852 19.70741 36.76070       29.97866 
1 1 1 13  11 24 f 76.36940 15.08190  23.22745       7.494677  38.90709       12.11103  13.49640       9.540982  96.16953 21.58660 56.56927 21.06832 39.60026       30.16381 
1 1 1 13  11 25 o 78.90356 17.08222  33.91456       8.772560  34.86413       21.61684  33.72735       9.598483  66.30316 28.92557 91.50397 18.18021 -25.20081      34.16444 
1 1 1 13  12 0  o 187.2088 9.036044  107.7711       10.06694  105.2716       14.89042  109.8753       13.66233  184.9416 13.46251 189.4761 12.05658 -4.534531      18.07209 
1 1 1 13  12 1  o 184.5362 8.668708  103.3391       9.507957  113.0539       14.46048  95.94073       12.61934  191.9825 12.59432 177.0898 11.91508 14.89270       17.33742 
1 1 1 13  12 2  o 70.30039 15.19339  15.88174       6.201558  0.000000       0.000000  15.88174       6.201558  ?        ?        70.30039 15.19339 ?              ?        
1 1 1 13  12 3  o 67.66038 16.08699  14.81898       6.414258  0.000000       0.000000  14.81898       6.414258  ?        ?        67.66038 16.08699 ?              ?        
1 1 1 13  12 4  o 98.74432 14.54637  30.21407       8.590391  30.21407       8.590391  0.000000       0.000000  98.74432 14.54637 ?        ?        ?              ?        
1 1 1 13  12 5  o 77.73932 17.67063  19.74829       8.029387  19.74829       8.029387  0.000000       0.000000  77.73932 17.67063 ?        ?        ?              ?        
1 1 1 13  12 6  f 88.15201 10.26418  25.23433       5.084516  32.79021       7.106430  17.30962       7.277814  103.4781 11.48304 72.82595 17.01626 30.65211       20.52835 
1 1 1 13  12 7  o 117.3316 10.28156  41.99328       7.214733  41.99328       7.214733  0.000000       0.000000  117.3316 10.28156 ?        ?        ?              ?        
1 1 1 13  12 8  o 108.8675 8.288018  36.64669       5.303157  37.84447       6.961113  34.99006       8.186642  111.2961 10.45809 106.4390 12.86053 4.857109       16.57604 
1 1 1 13  12 9  o 69.48183 10.87824  16.53344       4.473649  20.72796       5.778963  10.26070       7.067031  82.08184 11.77217 56.88183 18.29646 25.20001       21.75648 
1 1 1 13  12 10 o 39.59936 10.70397  3.641282       3.519308  4.516685       4.463968  2.203591       5.720709  40.58194 14.51850 38.61678 15.73254 1.965160       21.40793 
1 1 1 13  12 11 o 52.65421 10.55806  9.126104       3.540435  10.86194       4.654569  6.743036       5.453720  57.93504 13.65663 47.37337 16.10550 10.56166       21.11612 
1 1 1 13  12 12 f 137.7126 8.271911  58.74298       6.666187  59.31230       8.617535  57.89467       10.51910  139.0243 10.36445 136.4009 12.89481 2.623398       16.54382 
1 1 1 13  12 13 o 124.3137 7.938016  47.35128       5.803464  45.77419       7.500435  49.70402       9.161086  122.0723 10.27361 126.5552 12.10377 -4.482887      15.87603 
1 1 1 13  12 14 o 76.89948 10.45125  19.26660       4.631459  18.83891       6.575719  19.68763       6.524329  75.94154 15.01040 77.85742 14.54656 -1.915886      20.90250 
1 1 1 13  12 15 o 188.9932 13.40316  126.4830       12.53216  99.14972       24.31952  136.3655       14.62325  168.5089 24.13159 209.4775 11.67240 -40.96854      26.80631 
1 1 1 13  12 16 o 122.3821 10.42413  46.28924       7.629641  46.28924       7.629641  0.000000       0.000000  122.3821 10.42413 ?        ?        ?              ?        
1 1 1 13  12 17 o 143.5424 8.268895  64.33291       7.074300  62.97416       9.576296  65.96515       10.49597  142.1039 11.26796 144.9809 12.10503 -2.876953      16.53779 
1 1 1 13  12 18 o 35.62920 11.34807  -2.154654      5.086586  -2.346380      7.022200  -1.943007      7.378023  34.95337 15.78539 36.30503 16.30755 -1.351662      22.69614 
1 1 1 13  12 19 o 80.71170 13.21499  22.73135       6.233916  19.38321       8.276472  27.12143       9.477192  73.75766 18.72825 87.66575 18.64930 -13.90809      26.42997 
1 1 1 13  12 20 o 51.70990 13.55554  8.244249       5.616339  12.03811       8.528111  5.338585       7.463362  57.93861 20.12317 45.48119 18.16778 12.45742       27.11107 
1 1 1 13  12 21 o 68.78179 13.41074  19.31672       7.124544  1.856570       11.57743  29.95896       9.038673  46.17796 20.60685 91.38562 17.16829 -45.20766      26.82149 
1 1 1 13  12 22 o 54.52135 13.12588  10.89051       5.471579  5.471674       7.617197  16.66722       7.864699  44.12848 18.08593 64.91422 19.02770 -20.78573      26.25175 
1 1 1 13  12 23 o 56.35377 13.60909  13.30185       6.453238  2.923703       10.07279  20.52708       8.404576  42.59724 19.09961 70.11029 19.39161 -27.51305      27.21818 
1 1 1 13  12 24 o 47.12656 13.89595  8.701638       6.282918  10.19075       10.76514  7.932364       7.737435  48.89458 20.86059 45.35853 18.36371 3.536045       27.79190 
1 1 1 13  13 0  o 74.51363 14.78407  17.87236       6.355772  0.000000       0.000000  17.87236       6.355772  ?        ?        74.51363 14.78407 ?              ?        
1 1 1 13  13 1  o 107.5456 11.87985  35.57575       7.640995  0.000000       0.000000  35.57575       7.640995  ?        ?        107.5456 11.87985 ?              ?        
1 1 1 13  13 2  o 101.2434 14.57823  31.98575       8.827095  31.98575       8.827095  0.000000       0.000000  101.2434 14.57823 ?        ?        ?              ?        
1 1 1 13  13 3  o 96.86572 10.20997  30.17127       5.620108  26.33771       8.573315  33.06002       7.442227  90.12832 16.51385 103.6031 12.01113 -13.47479      20.41995 
1 1 1 13  13 4  o 34.55741 9.708054  -2.101942      4.037039  -17.90294      6.897698  6.130635       4.978860  23.70370 11.83958 45.41112 15.38862 -21.70742      19.41611 
1 1 1 13  13 5  o 117.8036 9.654081  44.47453       6.571580  35.88473       9.981367  51.04687       8.730891  106.7409 15.63554 128.8664 11.32851 -22.12546      19.30816 
1 1 1 13  13 6  o 90.93163 7.812208  24.00887       4.014760  21.43562       4.833610  29.73331       7.209370  83.79613 9.644981 98.06713 12.29214 -14.27100      15.62442 
1 1 1 13  13 7  o 105.8226 10.30114  35.76266       6.275576  32.44793       10.05365  37.87868       8.032659  100.9719 16.64857 110.6732 12.13586 -9.701340      20.60228 
1 1 1 13  13 8  o 72.68885 10.26244  16.26650       4.189125  13.66064       5.225308  20.95427       7.008417  64.97958 13.86818 80.39812 15.13091 -15.41853      20.52488 
1 1 1 13  13 9  o 43.03357 11.31403  4.153189       4.163770  0.000000       6.060373  7.866416       5.730392  35.88218 15.48569 50.18496 16.49916 -14.30278      22.62805 
1 1 1 13  13 10 o 94.94406 10.30202  27.75370       5.730340  31.92731       9.290081  25.19056       7.280305  100.2365 15.49699 89.65166 13.57829 10.58480       20.60404 
1 1 1 13  13 11 o 143.1175 9.424866  64.33930       8.001841  63.09238       12.02279  65.33089       10.72133  141.4162 14.21543 144.8187 12.37877 -3.402542      18.84973 
1 1 1 13  13 12 o 51.41790 17.23035  8.319987       6.241240  0.000000       0.000000  8.319987       6.241240  ?        ?        51.41790 17.23035 ?              ?        
1 1 1 13  13 13 o 54.27497 16.47585  9.686805       5.817029  0.000000       0.000000  9.686805       5.817029  ?        ?        54.27497 16.47585 ?              ?        
1 1 1 13  13 14 o 67.78024 19.93752  15.93963       8.621384  15.93963       8.621384  0.000000       0.000000  67.78024 19.93752 ?        ?        ?              ?        
1 1 1 13  13 15 o 103.8875 11.62903  35.15461       7.174089  36.76451       10.89139  33.92076       9.534801  105.5245 17.25773 102.2506 15.59191 3.273819       23.25805 
1 1 1 13  13 16 o 43.12907 12.49646  3.229584       5.261343  -0.2213977E-03 7.940786  5.757025       7.024507  39.80670 17.44427 46.45143 17.89813 -6.644726      24.99291 
1 1 1 13  13 17 o 38.80399 11.81438  -1.776751      5.575696  -11.18814      8.330335  5.861331       7.504602  30.69288 14.84751 46.91511 18.38123 -16.22223      23.62876 
1 1 1 13  13 18 o 47.88641 12.97118  5.801778       5.490410  0.8840852      7.566870  11.26935       7.978715  39.35257 17.14236 56.42027 19.47166 -17.06770      25.94236 
1 1 1 13  13 19 f 70.62450 13.75266  18.41451       6.209116  26.36027       9.348641  12.14283       8.305633  84.09898 19.03120 57.15000 19.85841 26.94898       27.50533 
1 1 1 13  13 20 o 70.55219 14.42953  20.64039       6.570488  16.82950       10.21909  23.32608       8.578806  63.14865 22.02266 77.95571 18.65067 -14.80706      28.85905 
1 1 1 13  13 21 f 77.51235 13.88365  21.90898       5.731200  31.74612       11.74185  18.83238       6.566545  83.94523 22.79858 71.07948 15.85081 12.86575       27.76730 
1 1 1 13  13 22 o 58.05413 14.57288  13.33619       5.770317  22.78935       11.20379  9.923384       6.731819  66.76119 23.07189 49.34706 17.80910 17.41413       29.14577 
1 1 1 13  14 0  o 101.1212 14.86637  32.25058       8.990703  32.25058       8.990703  0.000000       0.000000  101.1212 14.86637 ?        ?        ?              ?        
1 1 1 13  14 1  o 61.11650 11.83668  12.41438       4.405757  11.58066       7.050417  12.94852       5.643267  59.38714 18.16237 62.84586 15.18408 -3.458725      23.67336 
1 1 1 13  14 2  o 106.2089 9.799396  35.99793       6.042447  32.08055       9.422785  38.73386       7.874697  100.5303 15.67242 111.8876 11.76808 -11.35732      19.59879 
1 1 1 13  14 3  o 94.36076 10.35704  27.47603       5.568814  37.79657       8.700458  20.31371       7.247992  110.0128 13.22369 78.70877 15.94388 31.30399       20.71409 
1 1 1 13  14 4  o 86.32245 11.14309  24.43921       5.517618  21.61906       8.383003  26.59475       7.328964  80.41467 17.89224 92.23022 13.28688 -11.81556      22.28617 
1 1 1 13  14 5  o 101.0247 9.963380  32.18764       5.910381  31.66912       9.217240  32.54973       7.702350  99.82957 15.43815 102.2198 12.59917 -2.390190      19.92676 
1 1 1 13  14 6  o 67.79671 11.73728  15.28552       4.726777  14.03554       6.618495  16.58678       6.752874  64.86935 16.89296 70.72406 16.29977 -5.854713      23.47455 
1 1 1 13  14 7  o 37.64272 10.88664  2.044883       3.876523  1.423871       5.208600  2.816009       5.804081  35.66403 14.81872 39.62140 15.95248 -3.957367      21.77328 
1 1 1 13  14 8  o 52.09184 11.09321  4.434398       4.772544  18.45552       7.487303  -5.161079      6.193944  74.18639 17.20881 29.99728 14.00334 44.18911       22.18641 
1 1 1 13  14 9  o 87.46715 8.718117  22.24548       4.398713  17.34405       5.438534  31.51679       7.479822  74.54139 12.19939 100.3929 12.45782 -25.85151      17.43623 
1 1 1 13  14 10 o 62.27871 11.26357  10.15437       5.065479  25.33220       8.000746  0.000000       6.544135  87.64470 15.84695 36.91272 16.01082 50.73198       22.52714 
1 1 1 13  14 11 o 136.9772 11.60953  58.57111       9.510623  58.57111       9.510623  0.000000       0.000000  136.9772 11.60953 ?        ?        ?              ?        
1 1 1 13  14 12 o 32.83685 13.91334  0.7292711      4.731505  0.7292711      4.731505  0.000000       0.000000  32.83685 13.91334 ?        ?        ?              ?        
1 1 1 13  14 13 o 31.03438 10.01684  -3.032584      4.167716  -5.308186      6.286961  -1.248561      5.566637  29.84024 13.98744 32.22852 14.34224 -2.388277      20.03368 
1 1 1 13  14 14 o 50.12640 11.66698  8.169878       3.953753  7.750940       4.980215  8.884017       6.502254  48.42531 15.33658 51.82748 17.58587 -3.402164      23.33396 
1 1 1 13  14 15 o 75.72342 11.89517  16.19515       4.863441  31.61995       9.661839  10.96052       5.628505  95.14696 17.62844 56.29989 15.97557 38.84707       23.79035 
1 1 1 13  14 16 o 53.63358 11.22558  10.09834       3.694704  10.47793       4.383573  9.167177       6.865625  55.59414 13.35193 51.67302 18.04938 3.921120       22.45115 
1 1 1 13  14 17 o 29.34364 9.585579  -4.922172      4.105666  -9.875526      5.639192  0.6650996      5.989176  23.65349 11.60945 35.03379 15.25628 -11.38030      19.17116 
1 1 1 13  14 18 o 41.99949 11.00220  5.099383       3.467725  3.727922       4.186169  8.098528       6.190472  36.25580 13.85433 47.74317 17.09536 -11.48737      22.00440 
1 1 1 13  14 19 o 59.84355 12.66208  15.35310       5.143856  9.452375       9.491146  17.80709       6.120709  50.03519 20.31007 69.65192 15.12660 -19.61673      25.32416 
1 1 1 13  14 20 o 130.0856 13.72746  66.13525       9.402296  78.57494       17.56507  61.13951       11.13129  130.1505 23.42771 130.0208 14.31484 0.1297455      27.45492 
1 1 1 13  14 21 o 49.08566 13.41149  10.14880       5.228957  12.67293       9.853698  9.159389       6.169241  51.14636 20.71766 47.02496 17.03676 4.121407       26.82299 
1 1 1 13  15 0  o 107.3062 9.337600  36.28743       5.893971  35.68673       9.140519  36.71496       7.711229  106.0423 14.41271 108.5702 11.87590 -2.527946      18.67520 
1 1 1 13  15 1  o 132.3695 9.183029  55.37619       7.148076  52.71531       10.98784  57.32854       9.411943  128.9530 14.24736 135.7860 11.58985 -6.832962      18.36606 
1 1 1 13  15 2  o 93.64334 10.81873  29.31550       5.643550  24.36555       8.883590  32.66497       7.307615  84.92703 18.04672 102.3596 11.93715 -17.43262      21.63746 
1 1 1 13  15 3  o 102.9516 9.621557  32.84623       5.851407  37.53209       9.194561  29.65664       7.585827  108.7921 14.13147 97.11099 13.06136 11.68111       19.24311 
1 1 1 13  15 4  o 34.18092 10.66708  -5.345253      5.269402  3.602307       5.961857  -37.29055      11.26504  41.21938 16.30952 27.14247 13.75302 14.07691       21.33415 
1 1 1 13  15 5  f 45.70321 12.04106  5.688836       4.511559  2.199628       7.441815  7.716444       5.672932  42.04385 17.61132 49.36257 16.42528 -7.318722      24.08212 
1 1 1 13  15 6  o 91.30178 10.83795  25.98847       5.667340  35.07798       9.096608  20.22221       7.245306  104.7673 14.51803 77.83631 16.09569 26.93094       21.67589 
1 1 1 13  15 7  o 91.16823 11.79347  27.09895       6.087903  29.43602       10.05040  25.74444       7.651343  92.59150 18.79164 89.74495 14.25546 2.846550       23.58694 
1 1 1 13  15 8  o 37.18140 11.44817  0.1262573      4.576908  0.3604378      7.733199  0.000000       5.678217  39.98158 17.37335 34.38124 14.91339 5.600338       22.89634 
1 1 1 13  15 9  o 47.19538 18.55590  5.584522       7.671713  5.584522       7.671713  0.000000       0.000000  47.19538 18.55590 ?        ?        ?              ?        
1 1 1 13  15 10 o 35.75172 10.65707  1.199545       3.913820  0.4292122E-01  5.473934  2.409239       5.598108  33.68841 14.62777 37.81504 15.50229 -4.126625      21.31414 
1 1 1 13  15 11 f 57.23537 17.02038  11.34503       6.255120  11.34503       6.255120  0.000000       0.000000  57.23537 17.02038 ?        ?        ?              ?        
1 1 1 13  15 12 o 57.50163 10.82780  11.06439       4.302146  3.648688       6.049173  18.65414       6.119749  40.53374 16.29777 74.46953 14.26000 -33.93579      21.65560 
1 1 1 13  15 13 o 41.94161 10.57332  4.936846       3.851789  8.891772       4.840023  -1.894305      6.360996  50.81741 14.93579 33.06581 14.97006 17.75160       21.14664 
1 1 1 13  15 14 o 130.1414 9.162005  55.80050       7.073324  55.84445       10.66961  55.76604       9.447833  129.3899 13.78802 130.8929 12.06896 -1.503036      18.32401 
1 1 1 13  15 15 o 115.8556 8.199989  41.64868       5.533780  33.32317       6.961247  55.94260       9.121312  100.9934 11.52518 130.7178 11.66746 -29.72439      16.39998 
1 1 1 13  15 16 o 57.36298 10.93560  12.76674       3.907208  14.70223       4.862556  9.240018       6.563814  65.05383 12.95339 49.67213 17.62268 15.38169       21.87120 
1 1 1 13  15 17 o 33.31882 9.924747  1.868525       3.370540  0.6862420      4.521229  3.347594       5.056964  30.44513 13.25680 36.19250 14.77361 -5.747375      19.84949 
1 1 1 13  15 18 o 92.34547 14.52148  31.23484       8.019970  0.000000       0.000000  31.23484       8.019970  ?        ?        92.34547 14.52148 ?              ?        
1 1 1 13  16 0  f 74.49523 11.48376  19.87148       5.020796  13.01501       7.950692  24.41931       6.475249  61.16431 19.37864 87.82616 12.32782 -26.66185      22.96752 
1 1 1 13  16 1  o 95.19168 10.58929  29.84181       5.662907  29.36397       9.219316  30.13133       7.176262  92.83047 17.24057 97.55290 12.30019 -4.722435      21.17857 
1 1 1 13  16 2  o 155.5127 9.612745  79.72649       8.637435  64.11309       13.03050  91.96368       11.53594  139.8898 15.57503 171.1355 11.27111 -31.24574      19.22549 
1 1 1 13  16 3  o 53.25961 12.64288  8.792524       4.558440  12.11698       7.867349  7.112388       5.592942  59.16095 19.32661 47.35827 16.30496 11.80268       25.28576 
1 1 1 13  16 4  o 84.75476 11.34409  23.81016       5.497475  25.38885       8.849993  22.81823       7.015085  85.48222 17.88544 84.02731 13.95938 1.454918       22.68818 
1 1 1 13  16 5  o 49.29639 16.80323  7.924583       5.936645  0.000000       0.000000  7.924583       5.936645  ?        ?        49.29639 16.80323 ?              ?        
1 1 1 13  16 6  o 43.37200 17.67649  3.973940       7.225221  3.973940       7.225221  0.000000       0.000000  43.37200 17.67649 ?        ?        ?              ?        
1 1 1 13  16 7  o 66.04737 20.65465  16.16184       9.060686  16.16184       9.060686  0.000000       0.000000  66.04737 20.65465 ?        ?        ?              ?        
1 1 1 13  16 8  o 158.2962 9.154816  81.80206       8.588755  71.50954       12.30890  91.56826       11.99004  147.5287 13.95071 169.0637 11.85835 -21.53496      18.30963 
1 1 1 13  16 9  o 36.04699 10.70697  1.697319       3.929763  0.4546950      5.472621  3.020162       5.646506  33.76668 14.64386 38.32731 15.62416 -4.560631      21.41394 
1 1 1 13  16 10 f 117.3810 8.517965  44.26668       5.838287  32.84909       7.864218  58.28581       8.714224  99.76481 13.18050 134.9971 10.79339 -35.23231      17.03593 
1 1 1 13  16 11 o 32.73622 10.63257  -2.099751      4.447943  -2.601364      7.922081  -1.868826      5.375139  35.47726 16.30532 29.99518 13.65073 5.482079       21.26513 
1 1 1 13  16 12 o 35.41716 14.60387  2.569468       5.004032  2.569468       5.004032  0.000000       0.000000  35.41716 14.60387 ?        ?        ?              ?        
1 1 1 13  16 13 o 145.6833 8.786162  71.86707       7.607825  75.82136       10.44394  67.39668       11.10461  151.0845 11.55841 140.2822 13.23593 10.80231       17.57232 
1 1 1 13  16 14 o 64.60593 10.83523  15.88627       4.134637  17.63264       5.533417  13.67867       6.221379  70.19877 13.67171 59.01309 16.81347 11.18568       21.67045 
1 1 1 13  16 15 o 33.73529 10.12799  2.196569       3.476784  1.918962       4.426443  2.643681       5.617545  32.00864 13.50401 35.46194 15.09791 -3.453308      20.25599 
1 1 1 13  16 16 o 53.13828 11.08398  10.98402       4.149310  5.334811       5.683057  17.43354       6.072283  39.56282 15.83582 66.71373 15.51273 -27.15091      22.16796 
1 1 1 13  17 0  o 69.24559 12.76348  17.73826       5.348397  16.31995       7.956286  18.90755       7.224156  65.93103 19.08467 72.56014 16.95291 -6.629112      25.52696 
1 1 1 13  17 1  o 33.69217 10.55288  -0.1930744     4.095108  -1.575626      6.925232  0.5503069      5.078079  34.63840 15.65657 32.74595 14.15362 1.892448       21.10576 
1 1 1 13  17 2  o 46.56992 16.27933  7.269376       5.585578  0.000000       0.000000  7.269376       5.585578  ?        ?        46.56992 16.27933 ?              ?        
1 1 1 13  17 3  f 76.61101 15.11879  20.44570       6.681179  0.000000       0.000000  20.44570       6.681179  ?        ?        76.61101 15.11879 ?              ?        
1 1 1 13  17 4  o 39.60873 16.85648  2.467404       6.997176  2.467404       6.997176  0.000000       0.000000  39.60873 16.85648 ?        ?        ?              ?        
1 1 1 13  17 5  o 55.84544 12.70284  10.52405       4.786747  16.69357       7.950708  7.016387       5.995002  65.81028 19.08614 45.88059 16.76805 19.92969       25.40568 
1 1 1 13  17 6  o 38.62715 11.42374  2.964978       4.432147  -0.8473083     7.858389  4.743360       5.367268  36.88361 16.67414 40.37070 15.61987 -3.487095      22.84748 
1 1 1 13  17 7  o 63.14610 13.56709  14.12974       5.339116  22.37038       9.522395  10.35124       6.448009  73.77251 20.72567 52.51968 17.51315 21.25284       27.13418 
1 1 1 13  17 8  o 51.07201 13.26457  7.840096       5.005845  16.60596       9.354136  4.322250       5.925771  62.31480 21.09303 39.82921 16.08974 22.48558       26.52914 
1 1 1 13  17 9  o 50.47854 11.25019  9.259356       4.171134  4.105814       5.902192  14.40132       5.895560  39.09525 15.95977 61.86183 15.86041 -22.76658      22.50038 
1 1 1 13  17 10 o 55.88756 11.16859  11.81410       4.152889  6.980462       5.734970  17.14308       6.021658  43.99031 16.34396 67.78480 15.22578 -23.79448      22.33717 
1 1 1 13  17 11 o 72.67535 11.00884  20.28085       4.635191  22.22338       6.324708  18.02695       6.812770  78.09670 14.05832 67.25399 16.94527 10.84271       22.01769 
1 1 1 13  17 12 o 70.14297 12.95161  20.62861       5.403878  22.25125       8.636814  19.58474       6.927337  70.57224 19.70739 69.71371 16.81058 0.8585358      25.90322 
1 1 1 13  18 0  f 48.03476 13.50835  8.365855       4.043042  0.000000       0.000000  8.365855       4.043042  ?        ?        48.03476 13.50835 ?              ?        
1 1 1 13  18 1  o 51.72445 19.00277  11.00409       7.713781  11.00409       7.713781  0.000000       0.000000  51.72445 19.00277 ?        ?        ?              ?        
1 1 1 13  18 2  o 54.91533 19.35998  12.85891       7.909723  12.85891       7.909723  0.000000       0.000000  54.91533 19.35998 ?        ?        ?              ?        
1 1 1 13  18 3  o 39.68931 11.01196  5.127040       3.646927  2.605230       7.505784  5.906382       4.172570  38.59201 16.93465 40.78661 14.08087 -2.194592      22.02392 
1 1 1 13  18 4  o 53.40065 11.49634  10.68267       3.604527  12.31831       7.603286  10.20850       4.093800  53.63939 18.97360 53.16191 12.98712 0.4774742      22.99267 
1 1 1 13  18 5  o 48.71902 12.25448  9.080674       4.254190  11.59235       7.582421  7.926803       5.139305  51.94341 18.87698 45.49463 15.63166 6.448780       24.50896 
1 1 1 13  18 6  o 36.59971 10.95128  3.131985       3.905798  4.519727       6.892588  2.475591       4.740350  39.72792 16.81072 33.47150 14.04000 6.256420       21.90255 
1 1 1 13  18 7  o 38.47000 11.09687  4.659334       4.106863  0.9161204      7.475268  6.277609       4.915080  35.76475 16.20687 41.17525 15.16242 -5.410503      22.19373 
1 1 1 14  0  0  o 165.8704 23.30739  95.90600       19.18983  60.04752       26.79431  133.6681       27.49634  124.7415 40.58534 206.9993 22.92962 -0.000000      0.000000 
1 1 1 14  0  1  o 478.8798 76.57991  921.3817       185.7874  522.7333       262.0858  1324.054       263.4053  324.6999 135.1948 633.0597 71.97423 -0.000000      0.000000 
1 1 1 14  0  2  o 176.6279 19.90354  103.2955       18.48979  81.44207       26.87861  122.9258       25.47484  154.7220 33.06719 198.5337 22.16221 -0.000000      0.000000 
1 1 1 14  0  3  o 265.9026 21.43076  223.0442       32.23195  265.0393       46.07731  182.8045       45.10400  292.7795 26.83299 239.0257 33.42305 -0.000000      0.000000 
1 1 1 14  0  4  o 673.0894 89.20399  1547.643       341.4935  1547.643       341.4935  0.000000       0.000000  673.0894 89.20399 673.0894 89.20399 -0.000000      0.000000 
1 1 1 14  0  5  o 263.7231 32.30715  219.6544       48.90867  219.6544       48.90867  0.000000       0.000000  263.7231 32.30715 263.7231 32.30715 -0.000000      0.000000 
1 1 1 14  0  6  o 446.9245 28.51468  610.4747       75.50510  610.4747       75.50510  0.000000       0.000000  446.9245 28.51468 446.9245 28.51468 -0.000000      0.000000 
1 1 1 14  0  7  o 355.8752 43.90604  404.2230       89.62901  0.000000       0.000000  404.2230       89.62901  355.8752 43.90604 355.8752 43.90604 -0.000000      0.000000 
1 1 1 14  0  8  o 94.49730 34.40907  35.89771       17.89820  0.000000       0.000000  35.89771       17.89820  94.49730 34.40907 94.49730 34.40907 -0.000000      0.000000 
1 1 1 14  0  9  o 134.2508 31.76246  62.73199       22.14323  0.000000       0.000000  62.73199       22.14323  134.2508 31.76246 134.2508 31.76246 -0.000000      0.000000 
1 1 1 14  0  10 o 284.3412 15.22822  200.6531       11.67111  195.5155       11.95306  305.7150       54.05355  255.2063 7.848243 313.4762 29.42788 -0.000000      0.000000 
1 1 1 14  0  11 o 149.7887 22.38648  82.32833       14.59557  88.26893       17.01170  65.75677       28.41283  168.7381 17.27200 130.8393 41.30733 -0.000000      0.000000 
1 1 1 14  0  12 o 629.9249 49.78844  1372.484       139.2684  1392.585       157.1099  1298.754       300.8968  667.0536 39.70396 592.7963 91.31895 -0.000000      0.000000 
1 1 1 14  0  13 o 42.06775 18.11978  3.849889       9.207496  9.965974       10.18521  -23.49682      21.53703  47.87848 25.74595 36.25702 25.50397 -0.000000      0.000000 
1 1 1 14  0  14 o 246.3952 8.527071  182.6047       12.53134  182.6047       12.53134  0.000000       0.000000  246.3952 8.527071 246.3952 8.527071 -0.000000      0.000000 
1 1 1 14  0  15 o 241.6934 14.78130  156.3417       11.35135  151.9776       11.78230  212.7463       42.35862  224.6112 8.801766 258.7757 28.22191 -0.000000      0.000000 
1 1 1 14  0  16 o 82.21693 38.98262  31.33352       21.78244  0.000000       0.000000  31.33352       21.78244  82.21693 38.98262 82.21693 38.98262 -0.000000      0.000000 
1 1 1 14  0  17 o 213.5774 18.99922  148.8262       20.00896  150.9973       23.53617  143.1668       37.99927  220.7435 18.10831 206.4113 33.40615 -0.000000      0.000000 
1 1 1 14  0  18 o 149.7928 26.00162  75.14274       21.19006  0.000000       0.000000  75.14274       21.19006  149.7928 26.00162 149.7928 26.00162 -0.000000      0.000000 
1 1 1 14  0  19 o 214.5128 17.76617  137.8729       16.26758  132.4851       17.78170  165.5288       40.28675  207.4884 14.49193 221.5372 32.44273 -0.000000      0.000000 
1 1 1 14  0  20 o 300.1876 22.18176  298.0290       27.60169  298.6559       30.28664  294.9562       67.05379  311.4377 16.36366 288.9376 41.23532 -0.000000      0.000000 
1 1 1 14  0  21 o 142.8866 14.27197  63.95036       11.91702  63.95036       11.91702  0.000000       0.000000  142.8866 14.27197 142.8866 14.27197 -0.000000      0.000000 
1 1 1 14  0  22 o 153.3081 14.80040  73.75559       13.27971  73.75559       13.27971  0.000000       0.000000  153.3081 14.80040 153.3081 14.80040 -0.000000      0.000000 
1 1 1 14  0  23 o 81.38985 35.10693  31.25985       17.56957  0.000000       0.000000  31.25985       17.56957  81.38985 35.10693 81.38985 35.10693 -0.000000      0.000000 
1 1 1 14  0  24 o 39.28384 26.53710  -5.245058      18.22103  0.000000       0.000000  -5.245058      18.22103  39.28384 26.53710 39.28384 26.53710 -0.000000      0.000000 
1 1 1 14  0  25 o 84.91455 19.38408  33.55566       8.474229  36.31215       9.432581  22.02078       19.29563  105.0483 16.14877 64.78082 35.24467 -0.000000      0.000000 
1 1 1 14  0  26 o 41.59826 18.63047  3.270997       6.293179  2.063817       6.671340  13.02264       18.96122  29.53714 18.44998 53.65937 32.37246 -0.000000      0.000000 
1 1 1 14  0  27 o 59.68179 21.45045  13.09779       7.157029  10.50232       7.721007  28.94210       19.07667  46.64901 23.05114 72.71458 36.18193 -0.000000      0.000000 
1 1 1 14  0  28 o 65.03904 22.49027  18.00328       8.333055  15.09464       9.152002  32.10833       20.15389  55.72661 25.34978 74.35147 37.15693 -0.000000      0.000000 
1 1 1 14  0  29 o 51.44837 19.53257  13.32076       7.107892  13.28492       7.642438  13.55038       19.34545  52.49784 23.16886 50.39889 31.45297 -0.000000      0.000000 
1 1 1 14  0  30 o 49.05092 17.42309  13.89102       6.962165  15.93842       7.457606  -0.2356811E-03 19.42533  59.07866 22.45272 39.02317 26.64830 -0.000000      0.000000 
1 1 1 14  0  31 o 38.80808 18.00940  4.110088       6.435565  2.323022       6.813114  18.90691       19.60467  28.26186 18.05811 49.35430 31.16503 -0.000000      0.000000 
1 1 1 14  1  0  o 523.7300 31.97065  866.0466       100.1184  846.7023       141.5981  885.3856       141.5795  517.5530 45.74632 529.9069 44.67398 -12.35394      63.94130 
1 1 1 14  1  1  o 141.4015 9.988046  60.12092       8.444307  60.82443       11.85021  59.39518       12.03607  142.2524 13.92901 140.5506 14.31876 1.701797       19.97609 
1 1 1 14  1  2  o 91.24842 10.76845  27.47858       4.951091  21.46956       9.301764  29.85403       5.848400  82.70445 19.17843 99.79239 9.799262 -17.08794      21.53690 
1 1 1 14  1  3  o 108.1803 13.96869  36.00333       8.757020  28.00436       12.07864  44.86652       12.71440  94.34480 21.83853 122.0158 17.42342 -27.67101      27.93738 
1 1 1 14  1  4  o 71.31865 16.82253  15.10321       8.349267  6.234687       15.91536  18.47068       9.807136  65.73328 26.43360 76.90401 20.81477 -11.17074      33.64505 
1 1 1 14  1  5  o 180.4271 14.29078  97.61080       14.66663  100.6755       25.11421  96.02460       18.06778  182.2895 23.03624 178.5647 16.91854 3.724869       28.58156 
1 1 1 14  1  6  o 403.4207 32.29162  499.3256       77.91020  499.3256       77.91020  0.000000       0.000000  403.4207 32.29162 ?        ?        ?              ?        
1 1 1 14  1  7  o 164.9084 15.58580  82.21870       15.22813  83.17738       23.22775  81.49603       20.16684  165.6164 23.45078 164.2004 20.53607 1.416031       31.17161 
1 1 1 14  1  8  o 481.7761 42.46791  761.6638       121.8165  674.7614       169.6013  854.2695       175.0783  451.3720 62.82727 512.1802 57.15617 -60.80820      84.93582 
1 1 1 14  1  9  o 545.6829 37.44980  976.7393       91.46703  942.8783       215.8245  984.1526       100.9844  525.2532 68.70458 566.1127 29.82668 -40.85950      74.89960 
1 1 1 14  1  10 o 124.1702 10.15482  46.92110       7.348597  34.35947       10.23184  60.30383       10.56095  106.7154 16.03172 141.6250 12.46857 -34.90961      20.30964 
1 1 1 14  1  11 o 597.3568 22.32486  1110.473       79.73746  1090.379       113.2250  1130.243       112.3121  591.6797 31.99701 603.0339 31.14143 -11.35413      44.64972 
1 1 1 14  1  12 o 333.2130 14.07042  340.5933       27.73595  284.4600       39.27365  396.4467       39.17564  305.1078 21.52294 361.3181 18.12926 -56.21033      28.14084 
1 1 1 14  1  13 o 358.1374 13.21943  392.7608       4.115078  392.7823       4.126309  388.8127       55.81150  362.3886 1.903886 353.8862 26.37022 8.502441       26.43886 
1 1 1 14  1  14 o 216.8679 11.14487  145.2314       14.17915  116.3805       20.45147  171.9352       19.67570  195.3876 17.50174 238.3482 13.80296 -42.96054      22.28974 
1 1 1 14  1  15 o 128.0498 15.00836  49.84781       11.49366  0.000000       0.000000  49.84781       11.49366  ?        ?        128.0498 15.00836 ?              ?        
1 1 1 14  1  16 o 165.7596 9.138343  82.62579       8.981138  88.76605       13.81059  78.12620       11.82241  170.9388 13.50907 160.5804 12.31025 10.35838       18.27669 
1 1 1 14  1  17 o 224.4158 18.38030  169.3902       18.02113  174.1094       19.87630  147.5908       42.71900  238.9126 13.91074 209.9190 34.02695 28.99358       36.76060 
1 1 1 14  1  18 o 145.9849 9.017110  65.34953       7.808269  61.79063       11.61446  68.28465       10.54759  142.1267 13.66397 149.8431 11.76983 -7.716370      18.03422 
1 1 1 14  1  19 f 103.8660 10.26337  32.83710       6.332698  38.51536       9.524476  28.33792       8.478142  111.8761 14.23500 95.85578 14.78891 16.02033       20.52674 
1 1 1 14  1  20 o 204.7730 10.81387  131.2461       12.46329  126.8279       21.37307  133.5225       15.34173  200.8020 17.79724 208.7440 12.28893 -7.942017      21.62775 
1 1 1 14  1  21 o 110.1174 9.864376  37.33049       6.474734  41.59787       9.578518  33.74002       8.786036  115.9121 13.81730 104.3227 14.08211 11.58937       19.72875 
1 1 1 14  1  22 o 308.5343 13.44211  295.4008       24.80374  295.4008       24.80374  0.000000       0.000000  308.5343 13.44211 ?        ?        ?              ?        
1 1 1 14  1  23 o 116.6718 11.77173  42.02541       8.213960  42.02541       8.213960  0.000000       0.000000  116.6718 11.77173 ?        ?        ?              ?        
1 1 1 14  1  24 f 186.0989 12.53710  109.5153       12.70025  118.2943       23.66660  105.9646       15.05097  188.3799 21.00657 183.8179 13.69085 4.561966       25.07419 
1 1 1 14  1  25 o 38.30521 12.36322  -2.300148      5.608103  -15.47757      13.09124  0.6616283      6.206429  39.53341 18.99532 37.07702 15.82954 2.456383       24.72643 
1 1 1 14  1  26 o 177.1497 8.502123  97.96812       8.995435  93.73232       12.33401  102.7814       13.14788  173.1421 11.91120 181.1573 12.13539 -8.015137      17.00425 
1 1 1 14  1  27 o 31.21348 9.718734  -5.591929      4.193770  3.574924       5.739933  -16.08888      6.142261  40.34570 15.99064 22.08126 11.05054 18.26444       19.43747 
1 1 1 14  1  28 o 106.7418 9.888214  36.91547       6.269607  31.52387       8.533155  43.24054       9.242375  97.94932 14.56672 115.5342 13.37601 -17.58493      19.77643 
1 1 1 14  1  29 o 56.90328 15.14224  11.84454       6.359362  5.828818       16.33765  12.91875       6.903841  54.54161 24.39902 59.26495 17.93983 -4.723347      30.28448 
1 1 1 14  1  30 o 71.92245 12.51197  19.46004       5.376558  15.25668       7.156205  24.90789       8.146982  62.47638 18.10401 81.36852 17.27548 -18.89214      25.02394 
1 1 1 14  1  31 o 56.97095 12.14848  12.84463       4.723335  7.998918       6.418493  18.56849       6.975872  45.75221 17.23276 68.18970 17.12817 -22.43750      24.29696 
1 1 1 14  2  0  o 366.8065 14.70261  361.6385       3.495816  455.4673       67.76879  361.3882       3.500476  385.9864 29.35699 347.6265 1.683713 38.35989       29.40523 
1 1 1 14  2  1  o 469.0756 23.13080  667.6508       63.09953  712.2451       103.2652  641.0793       79.71169  480.1044 35.96432 458.0469 29.09818 22.05753       46.26161 
1 1 1 14  2  2  o 87.10060 11.91090  23.19281       5.855519  22.93806       7.328627  23.64256       9.737438  87.36524 14.02612 86.83596 19.25476 0.5292816      23.82179 
1 1 1 14  2  3  o 231.2116 22.70181  217.9852       22.44463  86.52182       42.49924  268.8336       26.43123  163.4038 42.93069 299.0193 14.77991 -135.6154      45.40363 
1 1 1 14  2  4  o 246.2168 17.06622  188.8192       22.37467  172.7840       41.76741  195.2729       26.49739  237.8462 29.36263 254.5873 17.40284 -16.74109      34.13243 
1 1 1 14  2  5  o 524.2417 35.07853  870.8915       90.25097  872.2090       192.4501  870.5200       102.1840  515.6992 62.39866 532.7842 32.06898 -17.08496      70.15706 
1 1 1 14  2  6  o 400.9007 31.60538  475.5995       72.70381  407.4400       88.85419  613.6790       126.4677  361.4698 41.10168 440.3316 48.02345 -78.86188      63.21076 
1 1 1 14  2  7  o 288.8346 21.35578  255.8050       36.67819  291.0198       52.48436  222.1900       51.27826  308.6772 28.43014 268.9919 31.87481 39.68524       42.71155 
1 1 1 14  2  8  o 609.1550 43.76011  1293.535       118.7555  1115.155       270.8998  1335.969       132.1279  560.4538 80.82069 657.8563 33.58281 -97.40247      87.52023 
1 1 1 14  2  9  o 359.4244 14.91496  386.7339       31.47849  418.1381       50.25185  366.4528       40.38345  370.8862 22.65505 347.9625 19.40549 22.92368       29.82993 
1 1 1 14  2  10 o 120.1964 9.786912  43.13342       6.811478  44.99773       11.23104  42.04868       8.566891  122.1334 15.37585 118.2593 12.11272 3.874123       19.57382 
1 1 1 14  2  11 o 359.6071 9.967019  349.8314       3.604267  433.3116       44.82330  349.2881       3.615976  377.4674 19.85537 341.7468 1.769191 35.72058       19.93404 
1 1 1 14  2  12 o 86.27806 12.86314  23.15887       6.374898  25.69417       9.815052  21.30895       8.384056  90.29057 18.78777 82.26555 17.57446 8.025024       25.72629 
1 1 1 14  2  13 o 205.5160 8.850481  126.8685       10.81957  132.7591       16.30909  122.2382       14.45966  209.6842 13.00522 201.3477 12.00784 8.336487       17.70096 
1 1 1 14  2  14 o 141.2566 11.37024  59.54350       8.457838  63.15670       16.68474  58.29391       9.811960  143.5347 19.43641 138.9785 11.80488 4.556152       22.74048 
1 1 1 14  2  15 o 45.47709 12.50352  3.747910       5.065345  -0.8127193     8.048986  6.738453       6.517843  41.09160 17.78994 49.86258 17.57471 -8.770977      25.00704 
1 1 1 14  2  16 o 269.9082 12.17060  225.1299       18.11924  219.9908       32.39955  227.4686       21.85665  266.2363 20.34818 273.5802 13.35835 -7.343933      24.34119 
1 1 1 14  2  17 o 219.9424 7.737473  143.7100       9.998530  132.4646       12.79628  161.3380       16.02129  209.2876 10.22337 230.5972 11.61709 -21.30959      15.47495 
1 1 1 14  2  18 o 75.55576 20.06147  10.32854       7.882272  8.384649       8.272856  29.46886       25.95939  55.16799 19.76168 95.94353 34.91886 -40.77554      40.12295 
1 1 1 14  2  19 o 71.33949 14.69742  15.65401       6.198388  19.15473       11.52982  14.23101       7.351007  76.39217 23.19708 66.28682 18.05414 10.10535       29.39484 
1 1 1 14  2  20 o 58.64188 13.11114  10.72991       5.593100  3.758545       8.671339  15.69659       7.319144  47.92537 19.42727 69.35839 17.61218 -21.43302      26.22228 
1 1 1 14  2  21 o 68.49289 18.46112  10.97829       6.054462  10.75076       6.234218  14.75401       25.39591  57.75499 16.94423 79.23078 32.80465 -21.47579      36.92224 
1 1 1 14  2  22 o 62.14538 12.15641  12.46769       4.990901  6.461499       7.070011  18.43391       7.046447  49.13036 18.16800 75.16040 16.15665 -26.03004      24.31282 
1 1 1 14  2  23 o 106.3080 10.26028  37.01143       6.108264  44.18057       8.247366  28.30081       9.090886  119.6663 11.52384 92.94962 16.97924 26.71668       20.52056 
1 1 1 14  2  24 o 58.82319 12.40408  10.58716       5.033265  4.892015       6.807238  17.45607       7.475880  45.44086 17.58824 72.20552 17.49566 -26.76466      24.80815 
1 1 1 14  2  25 o 153.6295 11.96710  75.76043       9.717194  77.83343       18.71441  74.99524       11.37005  152.2496 20.55293 155.0094 12.26472 -2.759857      23.93421 
1 1 1 14  2  26 o 94.95919 14.99740  28.38979       7.298798  39.69065       15.24083  25.02672       8.314205  103.4478 24.92821 86.47058 16.68149 16.97722       29.99479 
1 1 1 14  2  27 o 46.06081 12.31685  5.329728       4.936535  0.7341777      7.300091  9.201900       6.700957  39.27704 16.97328 52.84457 17.85293 -13.56753      24.63370 
1 1 1 14  2  28 o 44.97931 12.16118  5.651603       4.635432  7.388636       6.294844  3.593803       6.851450  48.05106 17.23534 41.90757 17.16159 6.143490       24.32236 
1 1 1 14  2  29 o 83.79553 11.42103  25.25472       5.527917  17.29603       7.874409  32.98803       7.762113  67.65281 18.79103 99.93826 12.98679 -32.28545      22.84206 
1 1 1 14  2  30 o 55.02084 12.16151  11.64851       4.452307  10.84563       6.306334  12.44640       6.286738  53.15939 17.30029 56.88229 17.09705 -3.722900      24.32302 
1 1 1 14  2  31 o 48.18418 12.46018  9.121540       4.701638  11.80607       7.053884  6.975482       6.306889  52.79299 18.30336 43.57537 16.91186 9.217613       24.92035 
1 1 1 14  3  0  o 194.1662 9.797307  113.5309       11.32636  100.7497       15.95111  126.5284       16.08554  183.0704 14.56889 205.2620 13.10330 -22.19162      19.59461 
1 1 1 14  3  1  o 328.2075 15.79712  331.3530       30.17328  300.6286       47.23112  352.5385       39.21985  314.6181 25.10142 341.7968 19.18632 -27.17868      31.59424 
1 1 1 14  3  2  o 650.3002 44.94479  1418.911       138.6483  1331.108       300.7478  1442.608       156.2420  618.3398 81.32592 682.2604 38.29141 -63.92059      89.88959 
1 1 1 14  3  3  o 427.0580 28.04321  563.5923       60.00417  572.0001       125.4062  561.0958       68.33414  424.7007 49.37301 429.4153 26.60811 -4.714508      56.08641 
1 1 1 14  3  4  o 105.8813 13.69027  44.53663       6.709081  18.69232       13.83737  52.47935       7.671063  79.44266 25.60720 132.3200 9.693568 -52.87737      27.38054 
1 1 1 14  3  5  o 48.10126 12.18999  5.798640       3.496363  4.297013       9.445623  6.037054       3.763702  51.66692 20.50179 44.53561 13.19320 7.131313       24.37999 
1 1 1 14  3  6  o 427.4451 27.72990  581.3317       59.60461  593.3185       68.45256  543.7462       121.2122  441.5008 25.92459 413.3893 49.02760 28.11148       55.45980 
1 1 1 14  3  7  o 262.5919 8.703240  182.6498       9.313231  242.3610       27.13589  174.6772       9.915502  283.6556 15.99581 241.5282 6.864367 42.12744       17.40648 
1 1 1 14  3  8  o 285.3208 13.40799  246.6869       22.37298  243.8628       35.44887  248.5566       28.84328  283.6158 20.89900 287.0258 16.80264 -3.409912      26.81598 
1 1 1 14  3  9  o 473.8526 32.25319  724.7332       75.81494  728.1237       86.38971  713.3715       158.1429  485.7769 29.73575 461.9282 57.24385 23.84869       64.50639 
1 1 1 14  3  10 o 214.3359 9.143253  138.0380       11.35039  139.4631       18.56367  137.1871       14.34402  215.0368 14.43459 213.6349 11.22670 1.401932       18.28651 
1 1 1 14  3  11 o 355.9483 13.56976  397.8208       27.87013  323.6238       42.81665  452.3696       36.71238  325.2568 22.01101 386.6398 15.87668 -61.38303      27.13952 
1 1 1 14  3  12 o 203.2359 9.974438  124.3864       11.75232  126.7745       19.20974  122.9579       14.85717  204.5273 15.70449 201.9445 12.30149 2.582840       19.94888 
1 1 1 14  3  13 o 225.6805 10.89555  155.9805       13.57854  150.7448       24.20129  158.3859       16.40374  222.2383 18.20846 229.1227 11.97095 -6.884354      21.79109 
1 1 1 14  3  14 o 199.7478 7.787283  117.2209       9.180439  99.64278       11.90425  143.0171       14.42094  181.7605 10.95106 217.7352 11.07436 -35.97467      15.57457 
1 1 1 14  3  15 o 369.8159 11.98107  418.2124       26.45757  429.5778       38.70107  408.2399       36.25218  374.3481 17.28626 365.2837 16.59425 9.064362       23.96213 
1 1 1 14  3  16 o 46.19574 12.29679  4.920134       4.711628  0.7193729      7.983686  7.165077       5.836362  42.74019 18.08928 49.65129 16.66198 -6.911095      24.59357 
1 1 1 14  3  17 o 164.3835 10.15211  76.58910       8.632773  95.48146       18.11297  71.03626       9.819831  175.6647 17.24086 153.1024 10.72447 22.56233       20.30422 
1 1 1 14  3  18 o 158.8227 10.81260  78.93059       9.091016  75.34023       17.27148  80.30654       10.69202  155.1041 18.61915 162.5412 10.99892 -7.437164      21.62519 
1 1 1 14  3  19 o 84.59283 14.64829  17.01326       6.431420  11.39069       7.181040  39.80466       14.45790  59.87867 18.33271 109.3070 22.85172 -49.42833      29.29657 
1 1 1 14  3  20 o 43.78566 14.07716  -2.621821      6.492766  -2.094418      7.230815  -4.816902      14.75165  36.77277 16.35627 50.79854 22.91590 -14.02577      28.15432 
1 1 1 14  3  21 o 86.65205 13.47058  23.70439       6.170212  26.22430       12.24206  22.84625       7.143984  87.53220 23.06236 85.77190 13.92673 1.760307       26.94116 
1 1 1 14  3  22 o 218.7859 9.347635  150.3792       12.07718  130.2944       17.62082  168.1732       16.58557  204.0597 14.43852 233.5121 11.87613 -29.45239      18.69527 
1 1 1 14  3  23 o 79.51041 11.57857  20.88306       5.398335  16.22373       7.827203  25.10999       7.455175  69.51096 18.50154 89.50986 13.92646 -19.99890      23.15714 
1 1 1 14  3  24 o 90.92299 11.32599  26.91921       5.964357  31.71788       8.501914  22.26897       8.369398  100.2772 14.17648 81.56880 17.66747 18.70837       22.65198 
1 1 1 14  3  25 o 109.9183 9.005627  37.73204       5.820220  37.02412       7.545903  38.77173       9.144656  109.0993 11.56493 110.7373 13.80789 -1.637985      18.01125 
1 1 1 14  3  26 o 115.3566 12.14568  37.11090       7.201014  58.74285       15.80139  31.44077       8.089909  131.2966 20.12313 99.41661 13.60625 31.87996       24.29137 
1 1 1 14  3  27 o 49.73116 14.46402  1.949278       5.772613  14.80780       12.96875  -1.227852      6.446444  64.87451 24.48190 34.58780 15.41000 30.28671       28.92804 
1 1 1 14  3  28 o 39.87246 11.63432  2.887869       4.525851  4.307225       6.424974  1.489918       6.376344  42.15383 16.85024 37.59108 16.04678 4.562748       23.26864 
1 1 1 14  3  29 o 70.89360 13.82555  19.86417       6.011975  17.99676       9.945483  20.93947       7.546945  66.18845 21.73496 75.59876 17.09311 -9.410316      27.65110 
1 1 1 14  3  30 o 65.76183 10.64003  14.54031       5.270213  31.68345       7.892676  0.7464340      7.079820  95.26174 13.85350 36.26192 16.15307 58.99982       21.28006 
1 1 1 14  3  31 o 55.40961 18.11355  12.46366       12.50176  0.5629559E-03  14.77205  43.92227       23.46916  43.01033 20.53386 67.80890 29.84566 -24.79857      36.22710 
1 1 1 14  4  0  f 373.0195 17.62015  393.3940       31.98380  474.4930       72.81043  374.0033       35.60272  393.6442 30.92740 352.3947 16.89303 41.24954       35.24030 
1 1 1 14  4  1  o 524.5226 1.363840  822.7449       4.278326  0.000000       0.000000  822.7449       4.278326  ?        ?        524.5226 1.363840 ?              ?        
1 1 1 14  4  2  o 57.81826 10.77870  10.34876       3.590037  0.000000       0.000000  10.34876       3.590037  ?        ?        57.81826 10.77870 ?              ?        
1 1 1 14  4  3  o 225.0540 13.65259  152.1865       18.37587  0.000000       0.000000  152.1865       18.37587  ?        ?        225.0540 13.65259 ?              ?        
1 1 1 14  4  4  o 538.2384 35.94156  938.9889       94.42004  950.6425       107.1121  898.3716       199.9700  556.2117 32.19971 520.2651 64.26788 35.94666       71.88311 
1 1 1 14  4  5  o 370.0731 24.64789  420.6641       47.14469  417.9687       54.40672  428.7878       94.45253  370.7667 24.53610 369.3795 42.75575 1.387238       49.29578 
1 1 1 14  4  6  o 231.0573 8.749666  157.3150       11.08964  168.0613       20.53022  152.8877       13.17746  236.3226 14.52587 225.7919 9.758366 10.53062       17.49933 
1 1 1 14  4  7  f 92.00348 9.541791  26.14275       4.473459  25.23019       8.642344  26.47674       5.228386  90.04460 16.66192 93.96236 9.303952 -3.917763      19.08358 
1 1 1 14  4  8  o 122.8653 8.631421  46.95294       5.848784  41.17209       10.17784  49.80322       7.146668  116.8818 14.56004 128.8489 9.274206 -11.96711      17.26284 
1 1 1 14  4  9  o 134.0426 8.094100  56.54638       6.176332  43.25823       9.592892  65.95501       8.071987  119.8279 13.38583 148.2572 9.103709 -28.42926      16.18820 
1 1 1 14  4  10 o 218.9045 10.08877  144.1185       13.07785  148.5591       20.07703  140.8458       17.23608  221.6900 15.14283 216.1189 13.33520 5.571106       20.17753 
1 1 1 14  4  11 o 465.1647 16.49343  673.8405       44.00573  636.2729       72.15385  696.0903       55.52856  452.6945 26.65067 477.6349 19.43901 -24.94040      32.98686 
1 1 1 14  4  12 o 114.6517 12.80361  46.52359       6.802207  31.03382       13.68051  51.61076       7.840030  98.32815 23.57017 130.9752 10.00881 -32.64707      25.60721 
1 1 1 14  4  13 o 138.8621 9.497709  59.50389       7.315912  55.29064       12.79813  61.54892       8.916351  134.7983 15.87507 142.9258 10.43110 -8.127457      18.99542 
1 1 1 14  4  14 f 149.0855 10.92191  63.61914       9.021173  57.51597       10.67553  78.86168       16.87099  137.7594 12.95753 160.4116 17.58566 -22.65221      21.84383 
1 1 1 14  4  15 o 155.8823 9.424506  72.03410       8.264589  79.31194       14.67943  68.65664       10.00006  161.1100 15.23492 150.6545 11.09876 10.45551       18.84901 
1 1 1 14  4  16 o 137.1787 12.00896  52.63908       7.555786  67.03578       18.75757  49.85066       8.255140  146.0583 21.47355 128.2991 10.75857 17.75925       24.01791 
1 1 1 14  4  17 o 161.9788 13.04638  89.43817       9.755810  69.39240       21.03846  94.92937       11.01125  147.0132 23.92827 176.9444 10.40528 -29.93114      26.09275 
1 1 1 14  4  18 o 79.63399 16.17520  18.99101       7.419410  26.54248       14.35007  16.23585       8.667864  88.68657 25.61858 70.58141 19.75440 18.10516       32.35040 
1 1 1 14  4  19 o 190.2904 13.37059  111.5086       13.25735  108.1770       15.29643  121.5655       26.57655  187.3056 13.65504 193.2752 22.99197 -5.969650      26.74118 
1 1 1 14  4  20 f 210.0139 14.65176  141.3705       15.06735  140.6068       17.04231  144.1043       32.24544  213.3008 13.35948 206.7270 26.08104 6.573837       29.30352 
1 1 1 14  4  21 o 157.1534 8.631172  75.15850       8.009073  82.38220       12.56169  70.21069       10.39620  163.1637 12.87296 151.1431 11.50111 12.02061       17.26234 
1 1 1 14  4  22 o 70.10453 12.17629  16.20606       4.904448  16.32728       8.306787  16.14119       6.076629  69.73403 19.27475 70.47503 14.88396 -0.7409973     24.35258 
1 1 1 14  4  23 f 132.3427 11.24793  54.35000       7.595593  58.68435       15.64244  53.01271       8.688678  133.6091 19.57591 131.0763 11.08366 2.532806       22.49586 
1 1 1 14  4  24 o 101.9927 10.43191  33.60104       6.078225  26.11852       8.508045  41.40084       8.686550  88.89336 16.61436 115.0921 12.61989 -26.19871      20.86381 
1 1 1 14  4  25 o 112.9392 10.03831  40.67240       6.704774  48.10864       9.609035  33.61685       9.359840  123.5741 13.00188 102.3043 15.29777 21.26980       20.07662 
1 1 1 14  4  26 o 56.69339 13.14252  10.69279       5.216697  13.22596       7.439127  8.241819       7.317424  61.84655 18.60017 51.54023 18.57248 10.30632       26.28504 
1 1 1 14  4  27 o 32.69776 11.18584  -6.107537      4.971480  -14.79878      12.52645  -4.482609      5.416316  37.62563 18.20257 27.76990 13.00609 9.855730       22.37168 
1 1 1 14  4  28 o 32.00203 14.18263  -0.5782632     5.389009  0.000000       0.000000  -0.5782632     5.389009  ?        ?        32.00203 14.18263 ?              ?        
1 1 1 14  4  29 o 39.46600 11.09771  3.682003       3.743023  6.683373       6.498313  2.191816       4.578901  45.12237 17.25693 33.80963 13.95834 11.31274       22.19542 
1 1 1 14  4  30 o 41.45450 13.87383  -3.513923      9.219337  -10.57361      12.77422  4.160828       13.31906  36.76089 17.92050 46.14811 21.18464 -9.387215      27.74767 
1 1 1 14  5  0  o 343.0642 16.33318  354.5284       33.51139  0.000000       0.000000  354.5284       33.51139  ?        ?        343.0642 16.33318 ?              ?        
1 1 1 14  5  1  o 421.0851 19.02101  535.5645       47.90156  0.000000       0.000000  535.5645       47.90156  ?        ?        421.0851 19.02101 ?              ?        
1 1 1 14  5  2  f 401.6220 25.66117  487.8618       48.88289  479.8259       54.39388  521.5992       111.4527  397.6208 22.87361 405.6233 45.94323 -8.002502      51.32234 
1 1 1 14  5  3  o 203.3373 11.91067  119.7580       13.03816  113.8354       15.22522  136.0457       25.24858  194.6182 13.08079 212.0564 19.90853 -17.43819      23.82135 
1 1 1 14  5  4  o 111.5058 9.122863  39.20638       5.714886  44.06089       7.247072  31.22316       9.293497  121.1973 9.998237 101.8144 15.26243 19.38289       18.24573 
1 1 1 14  5  5  o 409.4579 12.36308  501.1875       29.42366  528.6343       48.14915  484.8291       37.17183  417.8669 19.26657 401.0489 15.49781 16.81799       24.72615 
1 1 1 14  5  6  o 244.2480 9.288299  177.6726       13.30613  188.7073       21.25552  170.5615       17.06316  250.2916 14.19970 238.2045 11.97742 12.08713       18.57660 
1 1 1 14  5  7  o 342.4889 7.108847  317.6226       3.656909  316.5555       3.683823  389.8464       30.30800  325.3386 1.893289 359.6391 14.09107 -34.30054      14.21769 
1 1 1 14  5  8  o 203.2175 9.178928  127.2551       10.81218  111.0672       16.88995  138.4949       14.07385  191.8003 14.72423 214.6348 10.96393 -22.83443      18.35786 
1 1 1 14  5  9  o 285.5754 10.51718  251.2876       17.58784  215.3215       26.45315  279.7825       23.54584  266.5280 16.59542 304.6229 12.92425 -38.09494      21.03436 
1 1 1 14  5  10 o 89.37122 9.865608  27.65224       4.314287  18.53086       8.031375  31.35189       5.114938  76.54765 17.86850 102.1948 8.368839 -25.64716      19.73122 
1 1 1 14  5  11 o 268.0081 7.904043  201.2589       9.721954  193.3984       10.64167  240.9272       23.90608  253.9253 7.007412 282.0909 14.17010 -28.16562      15.80809 
1 1 1 14  5  12 o 148.3354 9.440170  67.22836       7.740884  64.99746       13.77665  68.25765       9.357757  146.1587 15.76060 150.5120 10.39571 -4.353363      18.88034 
1 1 1 14  5  13 o 198.7406 9.637778  119.4404       11.07705  121.5901       18.20697  118.1772       13.95739  199.7896 15.23767 197.6916 11.80511 2.098068       19.27556 
1 1 1 14  5  14 o 233.2908 10.08577  168.7188       13.51655  154.5422       21.90841  177.4312       17.17485  224.5726 16.31202 242.0089 11.86630 -17.43631      20.17154 
1 1 1 14  5  15 o 203.2208 15.28831  133.0627       12.93317  124.5705       33.33215  134.5678       14.03254  195.7125 28.47727 210.7290 11.13437 -15.01649      30.57661 
1 1 1 14  5  16 f 104.3607 12.67994  33.64056       7.606448  25.31903       10.05965  44.75005       11.62326  88.33919 19.55723 120.3822 16.14430 -32.04302      25.35988 
1 1 1 14  5  17 o 64.15405 13.01562  12.79842       5.163878  15.71924       8.309026  10.96037       6.591359  69.55724 19.29646 58.75086 17.47203 10.80639       26.03124 
1 1 1 14  5  18 o 212.1865 10.26567  142.1779       12.69561  121.6476       19.31141  157.8048       16.84821  197.4652 16.35224 226.9078 12.41532 -29.44260      20.53134 
1 1 1 14  5  19 o 172.7536 10.88680  84.09793       9.320112  110.1641       20.96603  77.67842       10.40467  186.0452 18.84307 159.4620 10.91001 26.58324       21.77359 
1 1 1 14  5  20 o 75.14993 11.39005  18.51908       4.645567  16.92272       8.586433  19.17976       5.523864  71.29873 19.55111 79.00114 11.69131 -7.702408      22.78010 
1 1 1 14  5  21 o 111.0828 12.78507  38.82106       8.199385  32.97463       10.53586  47.80018       13.05693  100.0586 18.27995 122.1070 17.87946 -22.04836      25.57013 
1 1 1 14  5  22 o 80.09828 10.57475  19.49686       4.644204  25.22009       8.243120  16.83535       5.621285  87.81258 16.29597 72.38399 13.48120 15.42859       21.14950 
1 1 1 14  5  23 o 137.4400 8.355885  59.73988       6.718699  47.89871       9.771994  70.35577       9.252616  123.6421 13.21511 151.2379 10.22958 -27.59583      16.71177 
1 1 1 14  5  24 f 38.96108 11.32041  2.420623       4.130553  -1.402533      7.708374  3.960576       4.892214  38.15238 16.93267 39.76978 15.02968 -1.617401      22.64082 
1 1 1 14  5  25 o 144.7235 9.505699  66.64738       8.189010  59.51957       11.56200  73.82227       11.60011  136.4758 14.16547 152.9713 12.67962 -16.49548      19.01140 
1 1 1 14  5  26 o 48.48078 12.92855  6.190910       5.685844  -3.216542      9.790782  10.97808       6.984267  40.32970 18.38078 56.63186 18.18617 -16.30216      25.85711 
1 1 1 14  5  27 o 131.0524 11.16271  54.56715       8.749047  0.000000       0.000000  54.56715       8.749047  ?        ?        131.0524 11.16271 ?              ?        
1 1 1 14  5  28 o 37.94277 17.97646  -6.961214      10.89385  -6.961214      10.89385  0.000000       0.000000  37.94277 17.97646 ?        ?        ?              ?        
1 1 1 14  5  29 o 74.54301 15.44247  22.29300       6.726881  30.54403       12.96031  19.25053       7.869980  79.61140 24.67110 69.47462 18.57999 10.13679       30.88494 
1 1 1 14  5  30 o 60.63976 11.69510  15.01488       4.850663  22.25888       6.806677  7.539914       6.914338  76.55881 15.39955 44.72072 17.60556 31.83809       23.39021 
1 1 1 14  6  0  o 42.38744 10.27260  4.461555       2.983301  3.418750       3.611173  6.703094       5.294436  36.56259 13.06062 48.21229 15.85954 -11.64970      20.54519 
1 1 1 14  6  1  o 532.4588 26.86367  869.2022       85.54559  869.2022       85.54559  0.000000       0.000000  532.4588 26.86367 ?        ?        ?              ?        
1 1 1 14  6  2  o 222.7946 13.69297  149.4319       18.24520  149.4319       18.24520  0.000000       0.000000  222.7946 13.69297 ?        ?        ?              ?        
1 1 1 14  6  3  o 159.8452 7.873245  76.60509       7.492748  67.00563       10.35106  87.17162       10.85994  149.3156 11.59133 170.3748 10.65800 -21.05928      15.74649 
1 1 1 14  6  4  o 532.9707 15.00403  865.7394       46.94792  858.2039       73.55944  870.9186       60.98361  530.0974 23.20259 535.8440 19.02955 -5.746582      30.00806 
1 1 1 14  6  5  o 308.6036 11.35291  287.0972       20.40714  291.4295       32.91915  284.3931       26.00737  310.1188 17.74901 307.0884 14.16076 3.030396       22.70583 
1 1 1 14  6  6  o 147.3279 8.025181  65.45226       6.964589  64.31583       10.77728  66.26717       9.126186  146.1493 12.33008 148.5065 10.27537 -2.357162      16.05036 
1 1 1 14  6  7  o 213.7212 8.654076  138.3919       10.99612  126.7543       15.97008  148.8830       15.16302  205.0242 13.02434 222.4182 11.39906 -17.39404      17.30815 
1 1 1 14  6  8  o 111.8054 8.684547  37.57774       5.775484  36.68051       7.733545  38.70918       8.684439  110.3417 11.71906 113.2692 12.81987 -2.927490      17.36909 
1 1 1 14  6  9  o 222.1396 9.312528  150.6802       12.03142  141.8315       19.09093  156.5101       15.49603  216.3813 14.75235 227.8980 11.36930 -11.51671      18.62506 
1 1 1 14  6  10 o 133.6640 7.893198  52.33029       6.064496  59.35156       10.34699  48.65612       7.484908  140.1768 12.34217 127.1512 9.842824 13.02562       15.78640 
1 1 1 14  6  11 o 166.8993 8.710017  84.57993       8.370858  82.91257       13.77163  85.55691       10.54179  165.3311 13.92786 168.4674 10.46290 -3.136337      17.42003 
1 1 1 14  6  12 o 389.1432 13.96376  464.3474       31.57421  481.6617       51.45331  453.8893       39.98863  393.5306 21.86193 384.7559 17.37821 8.774750       27.92752 
1 1 1 14  6  13 o 143.7127 16.65489  63.87821       7.950280  68.73686       26.49554  63.39746       8.334326  142.4611 31.89248 144.9644 9.613085 -2.503357      33.30979 
1 1 1 14  6  14 o 307.8753 26.28428  344.0811       28.69065  296.9489       80.43338  350.9522       30.71085  277.4355 50.32963 338.3152 15.17833 -60.87967      52.56856 
1 1 1 14  6  15 o 161.1759 11.33861  83.36633       10.40949  94.47210       13.47834  66.95084       16.38661  175.9276 12.81021 146.4241 18.71243 29.50354       22.67722 
1 1 1 14  6  16 f 282.0223 11.49435  246.1492       18.85057  249.9489       30.48974  243.7981       23.98371  282.5843 18.04095 281.4603 14.24797 1.123993       22.98870 
1 1 1 14  6  17 o 116.1414 8.730912  38.91953       5.773378  49.35588       10.22779  34.03900       6.994244  126.6278 13.50537 105.6551 11.06889 20.97276       17.46182 
1 1 1 14  6  18 o 71.45593 11.25676  18.38857       4.376424  11.00690       8.431559  21.11070       5.120169  59.67513 20.02670 83.23673 10.28544 -23.56161      22.51353 
1 1 1 14  6  19 o 83.30670 10.38544  21.94068       4.150734  22.11478       8.889422  21.89214       4.693838  81.77096 18.59722 84.84245 9.250570 -3.071495      20.77089 
1 1 1 14  6  20 o 170.1918 14.99684  101.6230       11.36560  85.05417       24.68388  106.0808       12.80360  154.7464 27.68797 185.6373 11.53243 -30.89087      29.99368 
1 1 1 14  6  21 o 156.4344 7.638185  71.07216       6.898389  92.17604       11.79789  60.10863       8.503515  172.8424 11.41321 140.0264 10.15412 32.81602       15.27637 
1 1 1 14  6  22 o 107.3613 10.81443  37.03519       6.639485  46.37955       9.628809  28.56479       9.167470  121.7242 13.22663 92.99844 17.11326 28.72575       21.62886 
1 1 1 14  6  23 o 88.84660 11.57521  28.07574       5.133296  21.22658       9.913124  30.58522       6.000453  78.02016 20.84744 99.67305 10.06607 -21.65289      23.15041 
1 1 1 14  6  24 o 43.44650 11.69872  4.995738       4.157991  -0.9912263     8.606589  6.818560       4.748973  40.55133 17.94974 46.34166 15.00821 -5.790333      23.39743 
1 1 1 14  6  25 o 60.72492 15.20090  11.14315       6.090841  16.49054       12.57568  9.504325       6.961894  67.74752 24.35447 53.70232 18.19695 14.04520       30.40180 
1 1 1 14  6  26 o 62.88078 21.07585  14.42607       9.338000  14.42607       9.338000  0.000000       0.000000  62.88078 21.07585 ?        ?        ?              ?        
1 1 1 14  6  27 o 45.17965 18.51123  5.033472       7.976677  5.033472       7.976677  0.000000       0.000000  45.17965 18.51123 ?        ?        ?              ?        
1 1 1 14  6  28 o 36.36169 11.22810  1.611700       4.163368  0.000000       8.492862  2.121538       4.776702  38.64293 17.41417 34.08044 14.17841 4.562489       22.45619 
1 1 1 14  6  29 o 31.84449 10.48851  -0.8394648     4.055668  -15.63787      11.84093  1.127346       4.316776  33.10053 16.35639 30.58845 13.13406 2.512081       20.97701 
1 1 1 14  7  0  o 448.1239 56.72512  687.8953       152.0267  687.8953       152.0267  0.000000       0.000000  448.1239 56.72512 ?        ?        ?              ?        
1 1 1 14  7  1  o 132.7960 9.336891  52.94408       7.415385  52.94408       7.415385  0.000000       0.000000  132.7960 9.336891 ?        ?        ?              ?        
1 1 1 14  7  2  o 399.6943 15.60570  483.1738       37.30418  483.1738       37.30418  0.000000       0.000000  399.6943 15.60570 ?        ?        ?              ?        
1 1 1 14  7  3  o 216.0170 9.347456  141.7873       11.97728  129.3418       17.58177  152.5644       16.36092  206.9643 14.20433 225.0697 12.15470 -18.10542      18.69491 
1 1 1 14  7  4  o 203.8149 8.502250  125.0756       10.35010  126.1985       15.05723  124.0698       14.25057  204.6469 12.30251 202.9829 11.73887 1.663940       17.00450 
1 1 1 14  7  5  o 216.5090 9.051661  140.9674       11.70025  149.1921       17.17512  133.8454       15.98248  222.3661 12.91472 210.6519 12.68623 11.71425       18.10332 
1 1 1 14  7  6  o 380.4664 14.21790  440.8284       31.94428  456.0255       49.58281  430.0444       41.76784  385.4215 21.51042 375.5113 18.59828 9.910217       28.43579 
1 1 1 14  7  7  o 357.3993 12.37600  393.6156       25.94910  363.1080       39.87085  416.0337       34.17843  344.5105 19.35115 370.2881 15.43356 -25.77759      24.75200 
1 1 1 14  7  8  o 274.2527 10.74266  229.5970       17.13209  223.0365       27.43416  233.7910       21.93496  270.5106 16.95747 277.9949 13.19331 -7.484344      21.48533 
1 1 1 14  7  9  o 294.1413 10.33522  268.5217       17.44930  240.2207       28.13582  286.2105       22.24375  280.5522 16.76871 307.7303 12.08625 -27.17804      20.67043 
1 1 1 14  7  10 o 288.5058 10.47542  249.5318       17.56435  269.3288       28.87668  237.9064       22.12853  296.9325 16.26085 280.0792 13.21069 16.85330       20.95084 
1 1 1 14  7  11 o 208.0092 17.57433  156.9761       14.49761  110.5162       34.72209  166.7857       15.95489  181.2278 33.26149 234.7906 11.36232 -53.56282      35.14867 
1 1 1 14  7  12 o 97.29752 12.23762  29.68789       5.438341  29.71121       12.47179  29.68242       6.043127  95.49394 22.25028 99.10109 10.19617 -3.607147      24.47523 
1 1 1 14  7  13 o 119.6492 10.18710  43.90690       7.278837  45.62213       10.16756  42.10374       10.42492  122.1438 13.91871 117.1546 14.87877 4.989182       20.37421 
1 1 1 14  7  14 o 143.5586 11.54882  61.01111       9.658115  52.03491       12.09618  76.79762       16.04151  129.8510 15.57603 157.2662 17.05546 -27.41516      23.09765 
1 1 1 14  7  15 o 61.64040 11.77409  8.125551       3.686297  21.12770       9.023806  5.521149       4.038650  80.41695 19.05469 42.86383 13.83603 37.55312       23.54818 
1 1 1 14  7  16 o 65.28602 11.83246  13.93793       3.943134  11.54644       9.444011  14.44286       4.339483  61.69883 21.19054 68.87321 10.53517 -7.174377      23.66493 
1 1 1 14  7  17 o 177.1633 7.895689  94.52022       8.294152  80.01492       11.03233  113.3765       12.57860  161.6812 11.40936 192.6454 10.91761 -30.96416      15.79138 
1 1 1 14  7  18 o 41.80861 11.52865  2.852226       3.351343  6.667439       7.894585  2.013548       3.701414  50.86895 19.12125 32.74828 12.88476 18.12067       23.05731 
1 1 1 14  7  19 o 136.5172 9.024442  59.48854       6.821656  52.66110       11.75677  62.95375       8.375770  129.4428 15.18672 143.5917 9.753247 -14.14882      18.04888 
1 1 1 14  7  20 o 130.2901 10.32518  52.82970       6.729712  54.39818       14.11190  52.36801       7.656386  129.7596 18.18443 130.8206 9.785915 -1.060959      20.65037 
1 1 1 14  7  21 o 66.19099 11.05738  20.60132       4.850619  -18.34645      14.79198  25.29412       5.134534  41.48070 19.99655 90.90128 9.444627 -49.42057      22.11477 
1 1 1 14  7  22 o 56.27538 10.86211  11.29489       3.625820  6.555140       7.387577  12.79892       4.161522  49.16969 18.49422 63.38106 11.39763 -14.21137      21.72422 
1 1 1 14  7  23 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 14  7  24 f 115.2867 12.37224  50.79152       6.722796  31.98080       12.59591  58.28456       7.949801  93.31771 22.77056 137.2556 9.684560 -43.93790      24.74448 
1 1 1 14  7  25 o 117.3163 18.16234  47.15570       12.74314  47.15570       12.74314  0.000000       0.000000  117.3163 18.16234 ?        ?        ?              ?        
1 1 1 14  7  26 o 49.09642 13.92404  6.659914       6.179169  5.287374       8.178864  8.485182       9.431781  46.08995 18.79813 52.10288 20.54618 -6.012924      27.84807 
1 1 1 14  7  27 o 99.23347 14.62092  36.90892       7.949420  43.48766       14.45052  34.05410       9.519235  100.3629 24.32805 98.10400 16.22441 2.258926       29.24185 
1 1 1 14  7  28 o 59.68861 12.66759  14.77310       4.394998  11.63307       11.62266  15.29700       4.747509  52.98523 22.08603 66.39198 12.41286 -13.40675      25.33519 
1 1 1 14  7  29 o 44.90446 12.70968  6.741815       4.267854  10.93820       10.14568  5.839608       4.704323  49.55174 20.64327 40.25717 14.83236 9.294571       25.41935 
1 1 1 14  8  0  o 260.3643 10.41045  208.6329       15.91423  182.4113       23.91788  229.4639       21.31807  245.0697 16.31874 275.6588 12.93093 -30.58905      20.82091 
1 1 1 14  8  1  o 225.6682 14.27365  161.9007       15.43694  145.7680       33.29988  166.3166       17.42203  216.5726 25.70946 234.7637 12.40856 -18.19116      28.54730 
1 1 1 14  8  2  o 146.6044 7.703418  64.54700       6.742849  61.60892       9.214049  67.93462       9.893859  143.0346 10.77117 150.1742 11.01601 -7.139526      15.40684 
1 1 1 14  8  3  o 197.5494 12.73695  117.8820       15.04830  117.8820       15.04830  0.000000       0.000000  197.5494 12.73695 ?        ?        ?              ?        
1 1 1 14  8  4  o 291.5369 10.57944  258.3770       18.27845  253.9224       27.64042  261.8391       24.36715  289.0003 15.99190 294.0735 13.85487 -5.073181      21.15888 
1 1 1 14  8  5  o 286.5888 11.03921  248.7123       18.78820  257.9110       28.51082  241.6514       24.97914  291.0161 16.38122 282.1615 14.80244 8.854553       22.07842 
1 1 1 14  8  6  o 178.6222 11.49494  101.9982       10.24210  88.39123       20.72395  106.3958       11.78148  169.3674 20.45957 187.8770 10.48528 -18.50952      22.98989 
1 1 1 14  8  7  o 117.8051 10.05337  42.84381       6.915872  38.43874       10.67656  46.02840       9.077824  112.2723 15.90056 123.3379 12.30662 -11.06563      20.10674 
1 1 1 14  8  8  o 137.1175 8.390741  57.74455       6.753644  62.61050       8.988951  51.43744       10.23388  144.0337 10.43515 130.2013 13.14252 13.83237       16.78148 
1 1 1 14  8  9  o 269.6954 17.69846  229.1702       21.70969  231.3445       51.18689  228.6933       23.97263  265.5691 32.22812 273.8217 14.63867 -8.252625      35.39693 
1 1 1 14  8  10 o 32.14982 10.05679  -4.364714      4.347401  -14.76285      7.051621  2.010656       5.521586  26.00420 12.80627 38.29544 15.50986 -12.29125      20.11358 
1 1 1 14  8  11 o 296.1764 12.77991  267.2335       22.63729  267.2335       22.63729  0.000000       0.000000  296.1764 12.77991 ?        ?        ?              ?        
1 1 1 14  8  12 o 71.05710 10.86320  16.09817       4.368737  16.71309       5.401837  14.93547       7.427902  74.05860 12.19606 68.05560 17.98034 6.002998       21.72640 
1 1 1 14  8  13 o 244.5673 9.295897  182.9874       13.56019  186.6462       20.00160  179.8752       18.44666  246.6396 13.55987 242.4949 12.71946 4.144684       18.59179 
1 1 1 14  8  14 o 156.3131 8.286756  75.42908       7.613374  69.64274       11.62879  79.76991       10.07209  150.6605 12.90592 161.9656 10.39801 -11.30510      16.57351 
1 1 1 14  8  15 f 139.5783 8.312803  59.59522       6.748044  59.81418       10.88934  59.45872       8.597939  139.4080 13.06073 139.7485 10.28729 -0.3404846     16.62561 
1 1 1 14  8  16 o 150.7406 8.622627  70.76493       7.521162  65.85766       12.02800  73.91565       9.637808  145.8202 13.79206 155.6609 10.35267 -9.840714      17.24525 
1 1 1 14  8  17 o 142.8994 8.380457  64.28013       6.957712  55.02553       10.69075  71.08032       9.164104  133.2009 13.42007 152.5979 10.04142 -19.39706      16.76091 
1 1 1 14  8  18 o 122.6755 8.799794  45.20465       6.097896  50.80288       10.77319  42.56553       7.396877  127.4996 14.12827 117.8513 10.49464 9.648331       17.59959 
1 1 1 14  8  19 o 220.3242 9.143571  149.5440       11.98327  168.5819       18.09655  134.6772       15.99175  232.6276 13.00733 208.0208 12.85414 24.60678       18.28714 
1 1 1 14  8  20 o 45.96439 11.08199  6.632685       3.588429  2.199625       7.374140  8.008159       4.107578  42.22117 17.59512 49.70762 13.47791 -7.486454      22.16399 
1 1 1 14  8  21 o 65.78812 13.33172  17.32048       4.472667  -8.829599      19.11458  18.83520       4.600381  53.29874 24.78656 78.27750 9.826764 -24.97877      26.66344 
1 1 1 14  8  22 o 143.5039 12.29942  62.82094       7.653759  74.83481       19.76141  60.70072       8.301705  146.7171 22.52116 140.2907 9.894462 6.426437       24.59884 
1 1 1 14  8  23 o 51.17405 13.25431  4.398592       4.591400  16.08739       10.25907  1.470963       5.134295  67.15665 22.07602 35.19145 14.67501 31.96520       26.50862 
1 1 1 14  8  24 o 53.89683 15.04864  6.520568       7.347217  14.99262       11.50655  0.6886415      9.546782  64.33480 23.27344 43.45885 19.08386 20.87595       30.09729 
1 1 1 14  8  25 o 52.18211 15.74680  3.739750       8.471203  14.51323       14.27980  -2.110500      10.52280  62.62581 25.08979 41.73840 19.03548 20.88742       31.49361 
1 1 1 14  8  26 o 79.82397 17.63878  31.20555       10.16716  19.95194       18.68941  35.93589       12.11702  65.30080 27.65951 94.34715 21.89653 -29.04636      35.27756 
1 1 1 14  8  27 o 43.91587 13.38620  4.036706       6.433276  0.2917729      8.597315  8.801754       9.697828  38.44138 17.40375 49.39036 20.34381 -10.94899      26.77240 
1 1 1 14  8  28 o 43.06366 12.68735  -0.7394806E-01 4.305282  19.19570       10.76969  -3.739095      4.696908  61.18647 22.45738 24.94085 11.81276 36.24563       25.37470 
1 1 1 14  9  0  o 237.3497 8.682524  172.2248       12.18679  152.9492       17.93029  188.7748       16.61428  224.6278 13.34681 250.0717 11.10889 -25.44392      17.36505 
1 1 1 14  9  1  o 205.5327 13.29864  134.4701       13.38913  121.3296       28.03909  138.3514       15.23876  197.1447 23.78113 213.9206 11.91107 -16.77589      26.59729 
1 1 1 14  9  2  o 173.4971 8.264044  90.42526       8.525171  86.09066       11.35530  96.02441       12.90581  168.8306 11.24609 178.1636 12.11211 -9.333054      16.52809 
1 1 1 14  9  3  o 248.8117 9.625601  188.2639       14.28982  193.9706       19.74252  181.9843       20.70987  252.9293 13.05140 244.6941 14.15167 8.235229       19.25120 
1 1 1 14  9  4  o 193.9033 12.00873  113.8144       13.92607  113.8144       13.92607  0.000000       0.000000  193.9033 12.00873 ?        ?        ?              ?        
1 1 1 14  9  5  o 321.1190 10.08793  313.6664       19.35986  305.9414       26.76960  322.1371       28.03197  317.0375 14.11838 325.2003 14.41306 -8.162811      20.17585 
1 1 1 14  9  6  o 85.86528 11.30817  24.21428       5.204538  19.82356       9.151411  26.31329       6.327435  78.49693 19.56344 93.23363 11.34773 -14.73670      22.61635 
1 1 1 14  9  7  o 39.57620 10.44276  3.752285       3.319938  5.176066       3.977176  0.4801632      6.029313  41.97264 13.74278 37.17976 15.72708 4.792889       20.88553 
1 1 1 14  9  8  f 120.9311 8.961919  45.33985       6.311288  33.94704       8.983697  56.44220       8.868437  105.3664 14.25630 136.4959 10.86378 -31.12955      17.92384 
1 1 1 14  9  9  o 95.11774 12.36191  27.55304       7.032236  27.55304       7.032236  0.000000       0.000000  95.11774 12.36191 ?        ?        ?              ?        
1 1 1 14  9  10 o 145.0714 10.94244  63.92402       9.493850  63.92402       9.493850  0.000000       0.000000  145.0714 10.94244 ?        ?        ?              ?        
1 1 1 14  9  11 o 173.3454 8.876959  91.48604       9.179859  86.36990       12.45522  97.57015       13.58247  168.1131 12.38806 178.5777 12.71761 -10.46460      17.75392 
1 1 1 14  9  12 o 83.54034 8.855039  20.77406       4.260664  19.26515       5.272806  23.61279       7.232244  79.50840 11.08875 87.57230 13.80893 -8.063896      17.71008 
1 1 1 14  9  13 o 70.93518 11.56032  16.17793       4.744879  15.59087       6.172062  17.02622       7.419335  69.59709 15.24970 72.27326 17.37845 -2.676170      23.12064 
1 1 1 14  9  14 o 189.2665 9.129946  110.1185       10.32183  104.5219       14.18805  116.4107       15.04407  184.1840 12.88025 194.3489 12.94306 -10.16489      18.25989 
1 1 1 14  9  15 o 271.3506 10.43485  230.7983       16.75820  269.3470       23.81601  192.9937       23.58504  294.8191 13.50726 247.8822 15.90907 46.93684       20.86971 
1 1 1 14  9  16 f 81.55637 11.17041  23.89424       4.699231  15.76236       8.745705  27.19497       5.571907  68.73803 20.04138 94.37472 9.871925 -25.63669      22.34081 
1 1 1 14  9  17 o 124.8928 8.440504  46.79315       6.093989  53.70976       10.26283  43.02626       7.573765  131.4139 13.05808 118.3718 10.69836 13.04213       16.88101 
1 1 1 14  9  18 o 64.78088 11.60564  13.52676       4.315481  15.06464       7.474090  12.75765       5.285554  67.03295 18.18274 62.52880 14.42747 4.504150       23.21129 
1 1 1 14  9  19 o 72.38996 15.70464  19.03110       5.099939  -3.512839      25.63020  19.96049       5.204002  64.35997 29.48678 80.41995 10.82000 -16.05998      31.40928 
1 1 1 14  9  20 o 107.1639 15.79690  49.85312       7.583786  24.50870       19.01258  54.64861       8.270196  81.25160 29.83605 133.0761 10.39129 -51.82452      31.59381 
1 1 1 14  9  21 o 68.42213 13.57340  16.66010       5.785597  13.19480       9.647805  18.60608       7.229830  62.53059 21.42032 74.31366 16.67689 -11.78307      27.14680 
1 1 1 14  9  22 o 134.5285 10.59576  60.85467       7.873141  51.66697       13.33071  65.77607       9.756505  124.1514 17.95375 144.9057 11.25804 -20.75424      21.19152 
1 1 1 14  9  23 o 103.7506 15.74604  49.71458       11.27806  8.343247       19.48160  70.56843       13.83146  61.80856 27.19871 145.6926 15.87392 -83.88399      31.49208 
1 1 1 14  9  24 o 42.01833 13.07750  -2.767901      6.900119  -12.22964      9.523679  7.686993       10.01104  32.46094 15.74404 51.57573 20.88561 -19.11479      26.15499 
1 1 1 14  9  25 o 76.21349 15.48882  26.02499       8.976476  8.140685       14.26696  37.74392       11.54887  53.67575 23.45565 98.75121 20.23480 -45.07546      30.97765 
1 1 1 14  9  26 o 97.63385 14.48740  39.11564       8.422205  27.09720       11.50432  52.99662       12.36365  76.62953 23.14960 118.6382 17.42513 -42.00864      28.97480 
1 1 1 14  9  27 o 68.94257 14.19266  20.40063       5.988588  25.03427       10.17393  17.94405       7.407866  72.59443 21.73392 65.29071 18.25824 7.303719       28.38532 
1 1 1 14  10 0  o 297.2771 10.94473  271.4752       19.40558  259.2478       28.06602  282.6750       26.86090  290.5268 16.15282 304.0274 14.77276 -13.50058      21.88945 
1 1 1 14  10 1  o 275.0499 10.38788  230.9412       17.06659  239.4552       24.90118  223.3991       23.43694  279.7412 14.88391 270.3586 14.49487 9.382660       20.77576 
1 1 1 14  10 2  o 72.71394 9.341235  16.11526       3.824533  15.40881       4.766841  17.39164       6.407390  71.30811 11.17752 74.11979 14.96989 -2.811684      18.68247 
1 1 1 14  10 3  o 185.9423 8.106731  103.0076       8.919923  85.33185       11.81438  126.4415       13.60329  167.6472 11.78334 204.2374 11.13684 -36.59027      16.21346 
1 1 1 14  10 4  o 102.4687 8.317401  30.54593       4.907617  27.26582       6.042610  36.90234       8.411763  94.87398 10.64955 110.0633 12.77904 -15.18935      16.63480 
1 1 1 14  10 5  o 272.1249 15.25266  227.6199       24.82334  227.6199       24.82334  0.000000       0.000000  272.1249 15.25266 ?        ?        ?              ?        
1 1 1 14  10 6  o 97.11423 10.14602  30.15897       5.457747  19.49655       7.672971  41.07781       7.764684  77.93708 16.94480 116.2914 11.16426 -38.35429      20.29204 
1 1 1 14  10 7  f 144.9706 11.12853  63.88902       9.648591  63.88902       9.648591  0.000000       0.000000  144.9706 11.12853 ?        ?        ?              ?        
1 1 1 14  10 8  o 170.0859 10.60361  87.89444       10.78620  87.89444       10.78620  0.000000       0.000000  170.0859 10.60361 ?        ?        ?              ?        
1 1 1 14  10 9  o 136.4379 7.842706  56.26450       6.333980  53.78257       8.306440  59.71262       9.790631  133.0133 10.44176 139.8625 11.70478 -6.849243      15.68541 
1 1 1 14  10 10 o 110.8590 8.252686  37.96168       5.337151  39.59858       6.924027  35.56526       8.377813  114.1279 10.14427 107.5901 13.02003 6.537766       16.50537 
1 1 1 14  10 11 o 234.5266 10.08526  170.9298       13.95704  205.7584       20.01151  137.9409       19.47585  258.5929 12.93948 210.4604 15.47319 48.13255       20.17052 
1 1 1 14  10 12 o 37.28738 10.54908  2.063305       3.198811  1.419701       3.720325  3.888370       6.264847  31.49591 12.73983 43.07886 16.81752 -11.58294      21.09816 
1 1 1 14  10 13 o 234.5422 10.81524  173.6246       15.01311  195.7104       20.87392  149.9568       21.60863  251.0367 13.90339 218.0477 16.57027 32.98901       21.63048 
1 1 1 14  10 14 o 72.63586 10.30935  17.14551       4.149440  17.89508       5.099985  15.67757       7.136983  76.34370 11.16990 68.92802 17.33101 7.415672       20.61869 
1 1 1 14  10 15 o 144.1228 10.98417  63.84492       9.467734  63.84492       9.467734  0.000000       0.000000  144.1228 10.98417 ?        ?        ?              ?        
1 1 1 14  10 16 o 108.3220 9.356627  36.46411       6.043581  32.83270       8.284283  40.59552       8.836221  102.4823 13.51636 114.1618 12.94194 -11.67954      18.71325 
1 1 1 14  10 17 o 40.65263 11.46201  3.183446       4.227509  -0.1222352     7.166486  4.947687       5.235459  38.55312 16.73861 42.75212 15.66301 -4.199001      22.92402 
1 1 1 14  10 18 o 80.02769 16.91393  22.01345       7.112595  21.57544       19.09040  22.08406       7.664415  78.32431 29.66800 81.73108 16.25218 -3.406769      33.82785 
1 1 1 14  10 19 o 59.46959 22.49256  10.58858       10.96238  10.58858       10.96238  0.000000       0.000000  59.46959 22.49256 ?        ?        ?              ?        
1 1 1 14  10 20 o 51.28519 21.53242  4.502735       11.16677  4.502735       11.16677  0.000000       0.000000  51.28519 21.53242 ?        ?        ?              ?        
1 1 1 14  10 21 o 43.96113 13.88489  -0.9637571     7.452165  -1.259090      10.55467  -0.6701769     10.52330  43.71104 19.57843 44.21122 19.69380 -0.5001831     27.76978 
1 1 1 14  10 22 o 138.1226 12.25554  60.36971       9.753505  86.94910       16.58370  46.31366       12.05982  159.6609 17.36747 116.5842 17.29636 43.07676       24.51108 
1 1 1 14  10 23 o 55.33453 15.45026  10.22445       7.581771  12.17432       10.80535  8.333436       10.64103  57.99813 22.23565 52.67092 21.45737 5.327217       30.90053 
1 1 1 14  10 24 o 56.87531 21.47890  12.75008       9.986975  0.000000       0.000000  12.75008       9.986975  ?        ?        56.87531 21.47890 ?              ?        
1 1 1 14  10 25 o 55.84142 14.70808  12.84577       6.786739  18.38370       9.908104  7.950875       9.315116  63.79288 21.70806 47.88995 19.85122 15.90294       29.41617 
1 1 1 14  10 26 o 42.84126 12.92781  5.388968       5.117561  8.159996       10.76148  4.579197       5.817448  46.89322 20.43471 38.78929 15.84096 8.103924       25.85563 
1 1 1 14  11 0  o 95.64185 9.954386  27.77188       5.634006  30.37501       8.755194  25.93207       7.360457  99.29723 14.74288 91.98646 13.37934 7.310768       19.90877 
1 1 1 14  11 1  o 87.69807 10.97217  24.91609       5.425505  20.64577       8.451077  27.91008       7.076316  79.80588 18.12018 95.59026 12.37791 -15.78438      21.94433 
1 1 1 14  11 2  f 60.96480 12.09421  12.23239       4.855647  6.434610       7.520076  16.37792       6.358900  50.38218 18.71619 71.54742 15.32265 -21.16525      24.18842 
1 1 1 14  11 3  o 91.05966 8.830884  25.57688       4.664010  26.33021       5.968552  24.39545       7.474472  93.06174 10.72387 89.05759 14.03341 4.004150       17.66177 
1 1 1 14  11 4  o 120.5679 12.46786  44.47873       8.990210  0.000000       0.000000  44.47873       8.990210  ?        ?        120.5679 12.46786 ?              ?        
1 1 1 14  11 5  o 60.48627 14.69101  11.73824       5.261587  11.73824       5.261587  0.000000       0.000000  60.48627 14.69101 ?        ?        ?              ?        
1 1 1 14  11 6  o 68.98729 11.33606  14.52518       4.677110  14.52518       4.677110  0.000000       0.000000  68.98729 11.33606 ?        ?        ?              ?        
1 1 1 14  11 7  o 97.45065 8.479074  29.46400       4.751814  30.60549       6.024611  27.58486       7.729860  100.3239 10.04103 94.57740 13.66589 5.746498       16.95815 
1 1 1 14  11 8  o 124.5928 7.869961  47.36889       5.859252  46.00998       8.085224  48.87185       8.503021  122.7408 11.01430 126.4449 11.24413 -3.704102      15.73992 
1 1 1 14  11 9  o 33.76380 9.563793  1.305693       3.088640  -1.422783      4.472382  3.793514       4.270594  28.98103 12.87830 38.54657 14.14263 -9.565535      19.12759 
1 1 1 14  11 10 o 36.53195 10.36633  2.113013       3.520671  3.986086       4.307124  -1.658309      6.111627  39.05845 14.22227 34.00545 15.08544 5.052998       20.73267 
1 1 1 14  11 11 o 191.8683 8.660421  112.0174       9.860062  101.9480       12.98903  125.7102       15.14681  181.9731 11.93502 201.7634 12.55256 -19.79031      17.32084 
1 1 1 14  11 12 o 62.81409 11.53567  12.77306       4.964929  3.669729       7.146651  21.26537       6.902644  44.31627 17.75127 81.31190 14.73699 -36.99564      23.07133 
1 1 1 14  11 13 o 141.0723 8.601294  61.92990       7.186241  64.62747       9.658797  58.58519       10.75513  144.9135 11.14469 137.2311 13.10439 7.682327       17.20259 
1 1 1 14  11 14 o 137.6532 8.703161  59.39310       7.070954  68.78139       9.883836  49.55074       10.12002  149.3929 11.06240 125.9135 13.43888 23.47941       17.40632 
1 1 1 14  11 15 o 57.27369 10.90704  11.35977       3.878533  13.53170       4.805016  7.298656       6.570449  64.84513 12.84425 49.70224 17.63178 15.14289       21.81409 
1 1 1 14  11 16 o 59.52837 13.22286  10.89445       5.262883  16.26942       8.407457  7.431217       6.748663  68.99965 19.50617 50.05708 17.85735 18.94257       26.44571 
1 1 1 14  11 17 o 128.5353 13.35569  52.06911       10.26679  52.06911       10.26679  0.000000       0.000000  128.5353 13.35569 ?        ?        ?              ?        
1 1 1 14  11 18 o 39.33622 17.52839  -1.532102      8.344251  -1.532102      8.344251  0.000000       0.000000  39.33622 17.52839 ?        ?        ?              ?        
1 1 1 14  11 19 o 59.50548 15.10111  11.60161       7.101719  15.57756       9.494880  6.552953       10.69935  66.21506 21.19816 52.79589 21.51307 13.41916       30.20222 
1 1 1 14  11 20 o 67.19855 14.87061  15.34014       7.591197  26.80032       10.76620  4.009409       10.70521  85.32592 21.19330 49.07118 20.86587 36.25474       29.74122 
1 1 1 14  11 21 o 41.80785 13.38469  -3.062469      7.378600  -9.044210      10.23595  3.408079       10.64596  36.11205 17.19956 47.50364 20.51280 -11.39158      26.76938 
1 1 1 14  11 22 o 87.97496 15.06987  29.82131       7.941420  39.69520       12.03375  22.20363       10.56984  102.0495 20.42986 73.90038 22.15907 28.14915       30.13973 
1 1 1 14  11 23 o 68.06052 13.45600  17.48679       6.236711  29.13399       9.450463  8.500607       8.300995  86.89504 18.73623 49.22601 19.31863 37.66903       26.91200 
1 1 1 14  11 24 o 85.80448 15.08140  28.29213       7.791026  52.91927       13.74852  16.64275       9.455849  111.0637 21.47524 60.54522 21.18037 50.51853       30.16279 
1 1 1 14  11 25 o 55.18028 18.39782  13.31149       7.115993  0.000000       0.000000  13.31149       7.115993  ?        ?        55.18028 18.39782 ?              ?        
1 1 1 14  12 0  o 43.45506 10.72385  0.7852111      4.120629  11.88511       6.678818  -6.036793      5.235957  60.64751 17.46540 26.26261 12.44845 34.38491       21.44771 
1 1 1 14  12 1  o 71.52941 11.74685  15.67205       5.025187  0.000000       0.000000  15.67205       5.025187  ?        ?        71.52941 11.74685 ?              ?        
1 1 1 14  12 2  o 130.7501 11.91810  52.41644       9.319558  0.000000       0.000000  52.41644       9.319558  ?        ?        130.7501 11.91810 ?              ?        
1 1 1 14  12 3  o 60.80769 18.93167  11.83984       7.621612  11.83984       7.621612  0.000000       0.000000  60.80769 18.93167 ?        ?        ?              ?        
1 1 1 14  12 4  f 130.9754 9.967639  52.24360       7.807794  52.24360       7.807794  0.000000       0.000000  130.9754 9.967639 ?        ?        ?              ?        
1 1 1 14  12 5  o 59.19666 12.88273  11.22860       4.949066  11.03252       7.845855  11.35818       6.378025  59.16650 19.29882 59.22682 17.07086 -0.6031418E-01 25.76546 
1 1 1 14  12 6  o 59.72857 17.24183  11.58432       6.501949  0.000000       0.000000  11.58432       6.501949  ?        ?        59.72857 17.24183 ?              ?        
1 1 1 14  12 7  o 76.49818 12.19375  19.14247       5.391681  19.63026       8.328901  18.79061       7.073876  76.99017 18.34879 76.00619 16.06461 0.9839783      24.38749 
1 1 1 14  12 8  o 54.14343 11.27385  8.412216       4.291247  2.767815       5.784053  15.32294       6.400077  39.80258 15.96030 68.48428 15.92696 -28.68169      22.54771 
1 1 1 14  12 9  o 174.2782 9.412838  95.19449       9.710942  87.03088       14.36903  102.0579       13.17519  166.7747 14.40625 181.7816 12.11883 -15.00694      18.82568 
1 1 1 14  12 10 f 94.17168 11.99677  31.65532       6.199266  17.37441       9.551392  42.05016       8.148872  71.60863 20.96308 116.7347 11.67216 -45.12609      23.99354 
1 1 1 14  12 11 o 129.8690 9.870735  53.00413       7.563319  51.87130       11.59816  53.84231       9.976398  128.1356 15.13467 131.6023 12.67547 -3.466705      19.74147 
1 1 1 14  12 12 o 84.04663 11.71815  23.25042       5.672931  23.52673       8.270712  23.00494       7.795805  84.34843 16.98288 83.74482 16.15062 0.6036148      23.43631 
1 1 1 14  12 13 o 121.7083 12.80318  46.27539       9.319320  0.000000       0.000000  46.27539       9.319320  ?        ?        121.7083 12.80318 ?              ?        
1 1 1 14  12 14 f 114.2645 13.31085  41.02786       9.096267  0.000000       0.000000  41.02786       9.096267  ?        ?        114.2645 13.31085 ?              ?        
1 1 1 14  12 15 o 101.8406 20.80563  35.99104       12.24389  35.99104       12.24389  0.000000       0.000000  101.8406 20.80563 ?        ?        ?              ?        
1 1 1 14  12 16 o 137.9497 11.50550  61.32177       9.445820  69.68880       14.14843  54.59346       12.68748  146.4376 16.15508 129.4618 16.38655 16.97581       23.01099 
1 1 1 14  12 17 o 155.2346 10.65630  76.94922       9.767489  85.37864       15.33259  71.19196       12.67139  161.6368 15.86095 148.8323 14.23576 12.80443       21.31259 
1 1 1 14  12 18 f 48.06032 14.03228  4.864179       6.509502  1.772656       10.85453  6.600481       8.134621  46.99222 20.49910 49.12842 19.16786 -2.136200      28.06457 
1 1 1 14  12 19 o 64.38908 14.21295  16.14000       6.941138  3.681897       12.11932  22.22138       8.467470  49.99447 21.73677 78.78369 18.31789 -28.78922      28.42591 
1 1 1 14  12 20 o 121.5771 13.43446  55.11258       8.886398  46.40967       14.39286  60.47392       11.29671  108.3542 22.92573 134.8000 14.01250 -26.44585      26.86893 
1 1 1 14  12 21 o 46.13670 13.61967  1.319031       6.387685  14.62670       10.91492  -5.612733      7.877560  59.69395 22.47462 32.57945 15.39069 27.11450       27.23935 
1 1 1 14  12 22 o 48.09565 14.08719  4.399040       6.633306  17.07785       11.36620  -2.149594      8.168674  60.75599 22.92143 35.43532 16.38304 25.32067       28.17438 
1 1 1 14  12 23 o 86.05600 15.30503  32.71463       7.581592  37.28918       13.02976  30.37302       9.322198  86.16776 24.25663 85.94425 18.67062 0.2235031      30.61007 
1 1 1 14  13 0  o 55.03904 16.05969  9.787560       5.613895  0.000000       0.000000  9.787560       5.613895  ?        ?        55.03904 16.05969 ?              ?        
1 1 1 14  13 1  o 86.05717 16.70459  24.15903       8.287401  24.15903       8.287401  0.000000       0.000000  86.05717 16.70459 ?        ?        ?              ?        
1 1 1 14  13 2  o 166.9720 13.56398  86.74226       13.54495  86.74226       13.54495  0.000000       0.000000  166.9720 13.56398 ?        ?        ?              ?        
1 1 1 14  13 3  o 46.69294 11.18638  3.181567       4.304063  13.18602       6.926445  -3.111395      5.493402  63.22781 17.64567 30.15808 13.75393 33.06973       22.37276 
1 1 1 14  13 4  o 136.2298 9.451077  58.91725       7.514124  50.38816       11.37231  65.52611       10.01061  126.5997 15.01999 145.8599 11.47568 -19.26019      18.90215 
1 1 1 14  13 5  o 170.7035 8.314178  90.18268       8.444187  92.69611       11.48153  87.22144       12.46245  173.6088 11.05814 167.7981 12.41853 5.810699       16.62836 
1 1 1 14  13 6  o 40.45310 10.46384  3.994551       3.262271  2.699220       4.171842  6.033261       5.233776  35.53174 13.76446 45.37447 15.76413 -9.842728      20.92768 
1 1 1 14  13 7  o 121.2262 10.47214  47.83068       7.100452  41.39855       11.88659  51.39917       8.853643  113.4319 17.52168 129.0205 11.47405 -15.58861      20.94428 
1 1 1 14  13 8  o 60.56887 12.83613  12.36763       5.069946  9.455376       8.122913  14.22618       6.489102  55.64528 19.61895 65.49246 16.55784 -9.847179      25.67227 
1 1 1 14  13 9  o 156.1031 12.20094  75.74497       11.39072  75.74497       11.39072  0.000000       0.000000  156.1031 12.20094 ?        ?        ?              ?        
1 1 1 14  13 10 o 33.90976 10.34588  0.1705153E-01  3.801383  0.3053390E-01  5.086875  0.000000       5.720706  32.99830 14.21442 34.82122 15.03660 -1.822922      20.69177 
1 1 1 14  13 11 o 46.52493 11.89977  5.703535       4.492214  9.262317       6.212569  1.803879       6.503299  53.51872 17.14846 39.53114 16.50299 13.98758       23.79955 
1 1 1 14  13 12 o 68.93878 12.03329  15.86291       4.935224  13.74653       6.698334  18.37605       7.299240  63.87832 17.16576 73.99925 16.86822 -10.12093      24.06657 
1 1 1 14  13 13 o 31.64735 13.92195  -0.7878445     5.100680  -0.7878445     5.100680  0.000000       0.000000  31.64735 13.92195 ?        ?        ?              ?        
1 1 1 14  13 14 o 83.46270 11.01223  22.20142       4.923212  21.13893       5.843459  24.80061       9.139566  82.07947 11.90390 84.84593 18.53036 -2.766464      22.02447 
1 1 1 14  13 15 o 42.98014 12.05102  2.214787       4.690260  -1.668321      5.869677  9.073539       7.800941  32.56268 14.59158 53.39761 19.18317 -20.83494      24.10204 
1 1 1 14  13 16 o 169.6156 8.979775  92.00949       9.107887  90.21180       12.86385  93.81651       12.89721  167.8541 12.81424 171.3772 12.58336 -3.523010      17.95955 
1 1 1 14  13 17 o 60.85968 12.05790  13.56871       4.449023  14.74446       5.268828  10.64748       8.304976  66.21452 13.75449 55.50483 19.80873 10.70969       24.11580 
1 1 1 14  13 18 o 48.82434 12.05720  4.507979       5.060269  -3.399246      6.543429  16.27284       7.981541  31.78130 14.68286 65.86739 19.12899 -34.08610      24.11441 
1 1 1 14  13 19 o 58.41303 12.98523  13.07065       5.558481  18.50389       7.442351  6.216582       8.359015  70.29256 17.71099 46.53351 18.99437 23.75905       25.97047 
1 1 1 14  13 20 o 73.50147 13.80335  23.38934       6.625693  14.58867       10.32776  29.54502       8.637465  58.07381 21.86232 88.92913 16.85732 -30.85532      27.60671 
1 1 1 14  13 21 o 35.05556 11.44891  -1.531654      5.651581  -4.980437      8.997169  0.7160171      7.263388  34.05820 16.19412 36.05293 16.18830 -1.994736      22.89783 
1 1 1 14  13 22 o 30.51556 14.51522  -4.372538      7.241802  0.000000       0.000000  -4.372538      7.241802  ?        ?        30.51556 14.51522 ?              ?        
1 1 1 14  14 0  o 61.18864 10.74714  13.01580       4.695709  1.329941       7.552309  20.38037       5.995471  41.43122 17.56777 80.94606 12.38458 -39.51484      21.49429 
1 1 1 14  14 1  o 36.10572 10.67495  -1.354169      4.073874  5.407451       6.501864  -5.724441      5.227172  45.87312 17.32900 26.33832 12.47091 19.53480       21.34990 
1 1 1 14  14 2  o 90.84238 10.71856  25.51692       5.580940  34.37286       8.837646  19.64272       7.197693  104.4796 14.14356 77.20513 16.10930 27.27448       21.43711 
1 1 1 14  14 3  o 151.0511 12.04826  70.88323       10.88415  0.000000       0.000000  70.88323       10.88415  ?        ?        151.0511 12.04826 ?              ?        
1 1 1 14  14 4  o 57.54836 12.82263  9.888159       4.819466  14.93655       8.141687  7.164962       5.979671  66.40999 19.32956 48.68672 16.85371 17.72327       25.64526 
1 1 1 14  14 5  o 79.20075 11.91003  22.55005       5.596477  11.58793       8.695773  30.30109       7.312083  59.81878 20.33676 98.58273 12.40206 -38.76395      23.82006 
1 1 1 14  14 6  o 52.32224 11.75014  8.606206       4.143798  6.832659       5.544302  10.85069       6.237118  47.37403 16.23805 57.27045 16.98791 -9.896412      23.50028 
1 1 1 14  14 7  o 51.32558 11.69740  8.485461       4.150887  10.11645       5.536365  6.391680       6.272857  55.37083 15.88878 47.28032 17.17159 8.090511       23.39480 
1 1 1 14  14 8  o 43.51047 12.31053  3.826459       4.789921  4.230934       7.493998  3.547082       6.228219  45.31223 18.16787 41.70870 16.61702 3.603527       24.62107 
1 1 1 14  14 9  o 115.7230 10.76917  41.66362       7.158737  47.75983       12.22079  38.47896       8.832850  121.0734 16.87734 110.3725 13.38115 10.70090       21.53833 
1 1 1 14  14 10 o 85.55736 18.02719  24.93341       8.933208  24.93341       8.933208  0.000000       0.000000  85.55736 18.02719 ?        ?        ?              ?        
1 1 1 14  14 11 o 59.42388 15.53453  11.86935       5.582813  11.86935       5.582813  0.000000       0.000000  59.42388 15.53453 ?        ?        ?              ?        
1 1 1 14  14 12 o 44.95728 12.01249  5.581285       4.205896  6.054056       4.992633  4.425654       7.805746  44.37461 15.39782 45.53996 18.44199 -1.165348      24.02498 
1 1 1 14  14 13 f 60.71725 12.29055  10.63109       4.343524  7.539703       5.060265  19.28424       8.466095  47.91546 15.48963 73.51904 19.08670 -25.60358      24.58110 
1 1 1 14  14 14 o 116.6296 11.52967  45.29868       7.408169  28.72775       9.872352  66.65562       11.20770  89.57379 19.01654 143.6855 13.04240 -54.11171      23.05933 
1 1 1 14  14 15 o 103.2524 13.28394  39.27339       7.785829  27.62552       11.29461  49.81997       10.74741  84.22662 22.13302 122.2782 14.69632 -38.05159      26.56788 
1 1 1 14  14 16 o 83.25690 10.88780  25.10936       5.065439  29.40159       6.588029  18.90240       7.922342  95.35774 11.55190 71.15607 18.45889 24.20168       21.77560 
1 1 1 14  14 17 o 54.31866 11.12913  12.00566       4.061291  14.37991       4.632160  4.114743       8.444687  65.11479 12.34662 43.52253 18.52002 21.59227       22.25826 
1 1 1 14  14 18 o 88.49231 10.93261  27.98507       5.639695  24.77819       7.544739  32.04601       8.490174  81.97261 15.96377 95.01200 14.94142 -13.03939      21.86522 
1 1 1 14  14 19 o 28.92915 9.531752  -2.810353      3.940037  -3.768096      5.116428  -1.414822      6.176069  26.33406 12.42906 31.52423 14.45460 -5.190168      19.06350 
1 1 1 14  14 20 o 58.78305 17.11026  14.36325       6.379354  0.000000       0.000000  14.36325       6.379354  ?        ?        58.78305 17.11026 ?              ?        
1 1 1 14  15 0  o 69.84659 11.78604  14.89987       4.828647  24.10784       8.122147  9.866477       6.005087  85.04005 16.56546 54.65313 16.76987 30.38692       23.57208 
1 1 1 14  15 1  o 160.4806 9.439487  79.63190       8.924164  91.41041       14.18500  71.91602       11.48094  169.6814 13.97812 151.2797 12.68967 18.40172       18.87897 
1 1 1 14  15 2  o 38.85426 10.00656  4.040679       3.295599  -4.385800      6.900220  6.530873       3.751082  32.72801 15.10535 44.98051 13.12834 -12.25250      20.01312 
1 1 1 14  15 3  o 121.0360 9.628816  46.69381       6.880840  44.55470       10.43575  48.33902       9.152075  117.9513 14.79363 124.1208 12.32903 -6.169456      19.25763 
1 1 1 14  15 4  o 147.8548 9.488495  69.24496       8.280239  69.41904       12.76091  69.11835       10.88224  147.3289 14.48262 148.3806 12.26295 -1.051712      18.97699 
1 1 1 14  15 5  o 122.6685 9.790156  48.12503       7.051414  46.81030       10.95271  49.05573       9.215256  120.4571 15.20348 124.8799 12.33867 -4.422852      19.58031 
1 1 1 14  15 6  o 61.75025 11.24499  12.89252       4.180973  12.20656       6.066200  13.51322       5.770457  60.03826 16.42082 63.46223 15.36735 -3.423973      22.48997 
1 1 1 14  15 7  o 45.73757 12.70984  5.034123       4.822287  5.580339       8.581356  4.782027       5.829850  48.60205 19.45742 42.87309 16.35753 5.728954       25.41968 
1 1 1 14  15 8  o 51.67731 19.22298  8.092463       7.938068  8.092463       7.938068  0.000000       0.000000  51.67731 19.22298 ?        ?        ?              ?        
1 1 1 14  15 9  o 47.89295 16.32396  7.378132       5.602813  7.378132       5.602813  0.000000       0.000000  47.89295 16.32396 ?        ?        ?              ?        
1 1 1 14  15 10 o 95.54646 9.286907  29.34626       4.978363  20.17653       6.680774  40.79608       7.465312  77.33175 14.98632 113.7612 10.97255 -36.42943      18.57381 
1 1 1 14  15 11 f 38.42294 14.65319  3.901268       4.676989  3.901268       4.676989  0.000000       0.000000  38.42294 14.65319 ?        ?        ?              ?        
1 1 1 14  15 12 o 115.4151 8.500477  42.08132       5.801466  37.16571       7.546458  49.18439       9.071464  107.5415 11.73332 123.2887 12.30291 -15.74718      17.00095 
1 1 1 14  15 13 o 100.5804 11.76964  36.80980       6.558948  24.10065       9.453138  48.60786       9.107994  79.32589 19.94623 121.8350 12.49984 -42.50910      23.53929 
1 1 1 14  15 14 o 40.95637 11.22974  4.842418       3.876500  4.506443       5.033262  5.332283       6.077631  39.45384 15.16405 42.45889 16.56742 -3.005047      22.45947 
1 1 1 14  15 15 o 51.52006 11.73614  9.418139       4.050515  7.310962       5.146773  12.84699       6.565367  45.36641 15.63984 57.67371 17.50268 -12.30730      23.47229 
1 1 1 14  15 16 o 63.26543 13.74307  16.61780       5.562866  18.13025       9.289426  15.77218       6.946030  63.73947 21.00949 62.79140 17.72258 0.9480705      27.48615 
1 1 1 14  15 17 o 79.29832 11.76801  25.35934       5.470780  18.82490       8.203733  30.59248       7.341566  65.51327 19.49431 93.08337 13.18774 -27.57010      23.53603 
1 1 1 14  15 18 o 60.29206 17.58221  15.50424       6.730535  0.000000       0.000000  15.50424       6.730535  ?        ?        60.29206 17.58221 ?              ?        
1 1 1 14  16 0  o 88.06614 11.20600  26.41156       5.527981  24.23695       8.960075  27.74798       7.024146  82.90827 18.53577 93.22401 12.59852 -10.31573      22.41199 
1 1 1 14  16 1  o 119.7621 9.885792  46.87614       6.875495  44.55096       10.91073  48.40763       8.854856  116.0503 15.72031 123.4738 11.99114 -7.423515      19.77158 
1 1 1 14  16 2  o 77.60431 11.91697  20.84009       5.285285  19.47828       8.779880  21.61403       6.618906  73.39597 19.62300 81.81264 13.52756 -8.416679      23.83395 
1 1 1 14  16 3  o 113.7692 9.775787  39.64394       6.458701  55.34149       10.63987  30.48458       8.127421  130.7415 13.60744 96.79688 14.03929 33.94463       19.55157 
1 1 1 14  16 4  o 64.21001 16.55064  14.37013       6.395908  0.000000       0.000000  14.37013       6.395908  ?        ?        64.21001 16.55064 ?              ?        
1 1 1 14  16 5  o 61.84207 16.90408  13.45475       6.430758  0.000000       0.000000  13.45475       6.430758  ?        ?        61.84207 16.90408 ?              ?        
1 1 1 14  16 6  o 37.38593 16.68005  -0.8237945     7.581395  -0.8237945     7.581395  0.000000       0.000000  37.38593 16.68005 ?        ?        ?              ?        
1 1 1 14  16 7  o 92.17422 9.395531  27.93978       5.143749  30.25430       7.117885  25.40991       7.441629  96.75872 12.30027 87.58974 14.20589 9.168983       18.79106 
1 1 1 14  16 8  f 41.78846 11.59751  4.642721       4.250682  3.695032       6.107066  5.533254       5.920040  40.23781 16.30622 43.33910 16.49595 -3.101288      23.19502 
1 1 1 14  16 9  o 37.17129 10.34917  0.7321824      4.089395  7.920202       5.597820  -7.494116      5.988479  47.91644 16.31675 26.42614 12.73519 21.49030       20.69834 
1 1 1 14  16 10 o 29.69135 9.642089  -2.605308      3.942105  -0.9991823     5.399553  -4.438546      5.768693  31.09721 13.96073 28.28549 13.30329 2.811718       19.28418 
1 1 1 14  16 11 o 40.58498 10.54645  3.191965       4.493172  -12.05672      7.969922  10.29655       5.440107  28.25660 13.85516 52.91336 15.90424 -24.65676      21.09290 
1 1 1 14  16 12 o 64.33026 11.03411  15.92740       4.618764  22.21382       6.273746  8.488067       6.824834  80.66782 13.00410 47.99270 17.82975 32.67512       22.06822 
1 1 1 14  16 13 o 37.71051 10.75450  3.979431       3.706419  3.983640       4.863738  3.973600       5.724055  37.12033 14.71733 38.30069 15.68557 -1.180363      21.50899 
1 1 1 14  16 14 o 46.93937 10.91619  8.459068       3.728290  11.13590       5.094638  5.372567       5.470613  53.80325 15.17533 40.07550 15.69594 13.72775       21.83239 
1 1 1 14  16 15 f 33.64006 10.14971  1.164949       3.805736  5.568277       5.557437  -2.723488      5.222418  39.97439 15.76891 27.30573 12.78311 12.66866       20.29942 
1 1 1 14  17 0  o 72.96411 10.14043  21.01027       5.455194  -1.621883      8.303827  38.19418       7.235632  37.23392 16.95346 108.6943 11.13072 -71.46038      20.28085 
1 1 1 14  17 1  o 57.57779 13.03718  12.18211       4.927282  13.88736       8.254400  11.23813       6.141484  59.80615 19.80891 55.34943 16.95522 4.456718       26.07436 
1 1 1 14  17 2  o 28.99743 13.17899  -1.732432      4.988761  0.000000       0.000000  -1.732432      4.988761  ?        ?        28.99743 13.17899 ?              ?        
1 1 1 14  17 3  o 45.26147 18.34052  5.875601       7.725210  5.875601       7.725210  0.000000       0.000000  45.26147 18.34052 ?        ?        ?              ?        
1 1 1 14  17 4  o 43.51641 17.82453  5.108235       7.393133  5.108235       7.393133  0.000000       0.000000  43.51641 17.82453 ?        ?        ?              ?        
1 1 1 14  17 5  o 41.97984 11.20102  4.748545       4.583214  -6.046773      8.197599  9.657429       5.527902  32.70930 15.52503 51.25037 16.15007 -18.54107      22.40204 
1 1 1 14  17 6  o 91.38199 11.55102  30.28122       6.066843  31.56229       9.491838  29.39637       7.888542  90.86273 18.10274 91.90125 14.35255 -1.038521      23.10205 
1 1 1 14  17 7  o 85.75345 11.89903  27.43578       5.788909  27.59423       9.417861  27.33955       7.339052  82.79350 19.36509 88.71339 13.83262 -5.919884      23.79807 
1 1 1 14  17 8  o 45.29409 11.35845  6.834013       4.740795  -3.616645      7.947834  12.60602       5.906639  33.46960 15.70087 57.11858 16.41768 -23.64898      22.71690 
1 1 1 14  17 9  o 42.21407 11.88355  5.891215       4.729432  0.5245394E-03  8.765116  8.310622       5.617317  37.73896 17.27314 46.68917 16.32526 -8.950211      23.76711 
1 1 1 14  17 10 o 32.36708 10.09784  0.8347541      3.818850  1.001035       5.252444  0.6482829      5.562195  32.28609 14.16699 32.44807 14.39313 -0.1619720     20.19568 
1 1 1 14  17 11 o 86.23415 10.59259  28.74597       5.124335  35.38465       6.990430  21.03500       7.533853  101.4441 11.52208 71.02419 17.77791 30.41994       21.18519 
1 1 1 14  18 0  o 30.60861 12.26221  2.311885       3.410711  0.000000       0.000000  2.311885       3.410711  ?        ?        30.60861 12.26221 ?              ?        
1 1 1 14  18 1  o 42.43772 17.27380  6.132191       6.888742  6.132191       6.888742  0.000000       0.000000  42.43772 17.27380 ?        ?        ?              ?        
1 1 1 14  18 2  o 39.06685 11.04386  4.909456       3.900780  2.660137       6.876044  5.976882       4.736767  37.33346 16.29976 40.80024 14.90588 -3.466782      22.08772 
1 1 1 14  18 3  o 71.74103 11.35390  18.30520       4.927265  31.42839       8.211430  10.92151       6.159367  91.99525 14.92475 51.48680 17.11419 40.50846       22.70779 
1 1 1 14  18 4  o 43.80447 11.90797  7.413955       4.552548  3.638091       7.987183  9.230964       5.540689  39.62190 17.42591 47.98705 16.23380 -8.365154      23.81594 
1 1 1 14  18 5  o 34.10993 10.53454  1.995233       3.913927  0.9215985      6.944139  2.495103       4.738256  34.91159 15.73831 33.30827 14.00757 1.603317       21.06909 
1 1 1 15  0  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 15  0  1  o 459.1879 57.42579  683.1888       151.0305  683.1888       151.0305  0.000000       0.000000  459.1879 57.42579 459.1879 57.42579 -0.000000      0.000000 
1 1 1 15  0  2  o 145.8127 25.34143  69.47598       20.09891  69.47598       20.09891  0.000000       0.000000  145.8127 25.34143 145.8127 25.34143 -0.000000      0.000000 
1 1 1 15  0  3  f 43.16683 27.13283  2.825505       14.66969  2.825505       14.66969  0.000000       0.000000  43.16683 27.13283 43.16683 27.13283 -0.000000      0.000000 
1 1 1 15  0  4  o 178.4397 23.27020  100.5527       23.66548  0.000000       0.000000  100.5527       23.66548  178.4397 23.27020 178.4397 23.27020 -0.000000      0.000000 
1 1 1 15  0  5  o 214.6445 27.13180  145.4348       33.31528  0.000000       0.000000  145.4348       33.31528  214.6445 27.13180 214.6445 27.13180 -0.000000      0.000000 
1 1 1 15  0  6  o 579.5851 74.99060  1122.949       247.9474  0.000000       0.000000  1122.949       247.9474  579.5851 74.99060 579.5851 74.99060 -0.000000      0.000000 
1 1 1 15  0  7  o 266.2835 18.93857  205.0733       27.58601  180.0939       32.84418  264.8968       50.82800  241.2088 23.26471 291.3582 29.89031 -0.000000      0.000000 
1 1 1 15  0  8  o 41.82512 18.64446  2.869360       9.509227  5.822106       11.13920  -5.063847      18.25851  42.23052 25.14173 41.41972 27.53829 -0.000000      0.000000 
1 1 1 15  0  9  o 229.6706 18.90638  168.6344       22.04699  172.3780       26.19089  159.5313       40.84139  237.1675 18.73384 222.1737 32.84582 -0.000000      0.000000 
1 1 1 15  0  10 o 283.4283 19.13647  230.9590       28.93010  206.7187       33.76673  297.8626       56.09762  258.8343 22.18840 308.0223 31.18482 -0.000000      0.000000 
1 1 1 15  0  11 o 296.1287 22.12733  278.0526       32.54473  279.6976       37.78228  273.3226       64.06834  302.0580 21.15296 290.1994 38.87194 -0.000000      0.000000 
1 1 1 15  0  12 o 65.09630 22.78156  8.025220       10.10641  -0.1092524E-02 11.34636  38.84460       22.23364  35.51867 22.92922 94.67393 39.37320 -0.000000      0.000000 
1 1 1 15  0  13 o 61.64838 22.71993  16.90904       10.37295  18.60657       11.62255  10.26371       22.99593  65.22508 28.56809 58.07167 35.33618 -0.000000      0.000000 
1 1 1 15  0  14 o 112.9432 22.69884  43.45112       11.94931  39.30452       13.80809  55.81759       23.84572  105.9859 25.08983 119.9005 37.83450 -0.000000      0.000000 
1 1 1 15  0  15 o 64.01607 21.49989  0.1099933      9.496214  -9.575465      10.49883  43.67788       22.26711  26.45957 18.43473 101.5726 38.84766 -0.000000      0.000000 
1 1 1 15  0  16 o 101.7983 40.32970  45.07804       23.66003  0.000000       0.000000  45.07804       23.66003  101.7983 40.32970 101.7983 40.32970 -0.000000      0.000000 
1 1 1 15  0  17 o 326.4414 26.16258  359.9223       40.23983  366.4762       46.29498  339.6688       81.38273  342.7139 22.81901 310.1689 47.08732 -0.000000      0.000000 
1 1 1 15  0  18 o 81.07561 21.70411  30.74390       10.43740  34.13425       11.69920  17.52087       23.10464  98.62976 22.79179 63.52146 36.94331 -0.000000      0.000000 
1 1 1 15  0  19 o 114.0721 15.39313  41.63898       9.963345  41.63898       9.963345  0.000000       0.000000  114.0721 15.39313 114.0721 15.39313 -0.000000      0.000000 
1 1 1 15  0  20 o 76.12616 21.17532  21.40650       8.339923  21.40650       8.339923  0.000000       0.000000  76.12616 21.17532 76.12616 21.17532 -0.000000      0.000000 
1 1 1 15  0  21 o 229.2794 33.65776  182.6876       43.23903  0.000000       0.000000  182.6876       43.23903  229.2794 33.65776 229.2794 33.65776 -0.000000      0.000000 
1 1 1 15  0  22 o 172.4084 29.47564  103.5182       27.72550  0.000000       0.000000  103.5182       27.72550  172.4084 29.47564 172.4084 29.47564 -0.000000      0.000000 
1 1 1 15  0  23 o 164.7623 15.48373  84.66723       11.95303  80.71819       13.52374  98.76687       25.55377  160.4441 14.35821 169.0804 27.43767 -0.000000      0.000000 
1 1 1 15  0  24 o 137.9991 19.61385  71.06306       11.71668  74.40480       13.59966  61.43952       23.07861  153.2582 15.17906 122.7400 36.17192 -0.000000      0.000000 
1 1 1 15  0  25 o 36.98377 18.10143  -2.191510      6.809362  -2.822803      7.128540  4.388295       23.01398  24.56043 16.59331 49.40712 32.17623 -0.000000      0.000000 
1 1 1 15  0  26 o 89.12328 22.01259  26.91350       8.371967  23.11023       9.109834  47.57914       21.23518  77.27375 22.68843 100.9728 37.72866 -0.000000      0.000000 
1 1 1 15  0  27 o 51.25598 20.15821  11.44332       6.870447  11.07795       7.267613  14.51471       21.07151  48.18194 22.55437 54.33002 33.41726 -0.000000      0.000000 
1 1 1 15  0  28 o 52.35082 20.13752  -4.398430      6.669798  -9.767639      7.055667  40.70071       20.44876  19.06491 13.62492 85.63673 37.90039 -0.000000      0.000000 
1 1 1 15  0  29 o 132.2863 22.37294  77.18457       11.48529  79.35908       12.75507  67.86543       26.40526  156.2919 13.89863 108.2806 42.53259 -0.000000      0.000000 
1 1 1 15  0  30 o 55.75208 22.66162  13.13940       7.624546  10.27917       8.000909  41.41356       25.15553  42.97826 22.91205 68.52591 39.10543 -0.000000      0.000000 
1 1 1 15  0  31 o 80.19037 20.81026  34.43718       8.462115  33.31874       9.089658  41.70834       23.17631  94.55518 17.95807 65.82556 37.54697 -0.000000      0.000000 
1 1 1 15  1  0  o 130.0170 14.55242  50.91516       10.98836  43.54766       14.54966  60.69631       16.76439  118.2502 21.35939 141.7838 19.77037 -23.53361      29.10483 
1 1 1 15  1  1  o 490.9888 41.62721  782.8814       122.2278  792.2437       172.9160  773.5319       172.7964  494.1603 58.50876 487.8172 59.22857 6.343140       83.25443 
1 1 1 15  1  2  o 275.9597 22.60334  233.3416       37.28945  242.6666       53.46161  224.5067       52.03770  281.3669 31.77040 270.5525 32.16031 10.81436       45.20668 
1 1 1 15  1  3  o 389.8808 36.71764  622.9245       59.06314  286.8963       118.6608  733.5956       68.09830  287.7338 69.69353 492.0278 23.14197 -204.2940      73.43527 
1 1 1 15  1  4  o 62.24361 14.52188  11.90644       5.377020  0.6597694      15.16433  13.52383       5.750674  58.71926 24.89570 65.76796 14.95808 -7.048695      29.04377 
1 1 1 15  1  5  o 475.7019 52.91356  725.8515       150.5387  0.000000       0.000000  725.8515       150.5387  ?        ?        475.7019 52.91356 ?              ?        
1 1 1 15  1  6  o 274.9919 24.03718  234.4727       39.28958  209.7564       56.34128  257.8702       54.81776  260.2471 36.19883 289.7367 31.63526 -29.48965      48.07437 
1 1 1 15  1  7  o 204.0679 13.44823  133.3934       15.02747  105.1581       25.56723  148.2960       18.57461  186.0830 22.97368 222.0529 13.98675 -35.96989      26.89646 
1 1 1 15  1  8  f 171.3937 10.68375  85.20265       10.72996  106.4071       17.42568  72.25294       13.61778  187.8949 15.50702 154.8925 14.70042 33.00241       21.36751 
1 1 1 15  1  9  o 134.0317 16.28437  54.86616       10.06654  57.30244       22.90942  54.28322       11.20635  133.8190 29.42615 134.2445 13.95794 -0.4254913     32.56873 
1 1 1 15  1  10 o 313.4388 12.93225  297.5887       24.22563  309.5970       35.04651  286.6006       33.52457  319.4729 18.34275 307.4047 18.23503 12.06827       25.86451 
1 1 1 15  1  11 o 234.9116 11.09429  166.2433       15.27731  215.0023       22.56445  124.9747       20.75905  266.8378 14.13940 202.9854 17.10001 63.85243       22.18858 
1 1 1 15  1  12 o 209.2401 10.77738  133.0170       13.44216  126.2547       19.48663  139.1560       18.56688  204.0196 15.97050 214.4607 14.47588 -10.44115      21.55477 
1 1 1 15  1  13 o 74.94638 12.90048  17.78159       5.724491  18.90000       8.315668  16.77419       7.892226  77.16769 18.29643 72.72508 18.19150 4.442604       25.80097 
1 1 1 15  1  14 o 166.1700 10.38650  83.77917       10.31464  88.13670       14.87857  79.74712       14.31211  170.3395 14.60494 162.0006 14.77205 8.338867       20.77301 
1 1 1 15  1  15 o 114.9560 18.09082  47.85965       10.38368  31.49875       22.85743  52.11403       11.65580  99.14883 32.96928 130.7631 14.90427 -31.61427      36.18164 
1 1 1 15  1  16 o 263.3986 11.71757  213.2087       18.45509  218.8987       26.33825  207.7206       25.86701  266.8800 16.50155 259.9172 16.64044 6.962769       23.43513 
1 1 1 15  1  17 o 196.3039 20.17198  140.4962       17.33439  150.0735       19.55896  105.4319       37.42464  221.1393 14.78882 171.4686 37.53566 49.67070       40.34396 
1 1 1 15  1  18 o 63.61884 13.61282  13.31255       6.206741  3.080166       10.46428  18.86626       7.709256  50.79688 21.04683 76.44080 17.27039 -25.64392      27.22564 
1 1 1 15  1  19 o 160.4967 10.15001  76.51853       9.325941  90.11440       16.14734  69.71343       11.42390  170.2209 15.86141 150.7725 12.66911 19.44843       20.30001 
1 1 1 15  1  20 o 182.7130 13.64398  103.1640       14.90929  103.1640       14.90929  0.000000       0.000000  182.7130 13.64398 ?        ?        ?              ?        
1 1 1 15  1  21 o 64.97285 25.12249  11.20401       13.87736  11.20401       13.87736  0.000000       0.000000  64.97285 25.12249 ?        ?        ?              ?        
1 1 1 15  1  22 o 89.17065 15.73026  27.02030       7.217431  25.58227       16.49217  27.36095       8.026892  84.83765 27.99512 93.50364 14.35399 -8.665985      31.46051 
1 1 1 15  1  23 o 92.50096 19.14664  33.32458       13.89972  50.79677       17.16089  -0.8881671E-03 23.70033  119.9440 24.74425 65.05790 29.22494 54.88612       38.29328 
1 1 1 15  1  24 f 67.80672 12.39651  15.32771       5.108224  12.35800       7.025631  18.65844       7.440441  60.86148 18.02446 74.75196 17.02387 -13.89048      24.79301 
1 1 1 15  1  25 o 44.88711 12.03953  4.516633       4.625624  8.360735       6.731562  1.077736       6.366899  51.77079 17.88419 38.00342 16.12317 13.76737       24.07905 
1 1 1 15  1  26 o 89.81392 11.40098  26.82401       5.945151  30.02932       8.302382  23.45072       8.517158  96.77235 14.34515 82.85549 17.72415 13.91686       22.80195 
1 1 1 15  1  27 o 91.60034 10.76698  27.89308       5.746587  30.20189       8.093266  25.54549       8.160960  96.56411 14.01399 86.63657 16.34990 9.927536       21.53395 
1 1 1 15  1  28 o 44.29468 12.27171  4.999323       4.827120  2.391256       6.716688  7.785338       6.942045  39.54824 16.65703 49.04112 18.02560 -9.492882      24.54341 
1 1 1 15  1  29 o 58.77512 13.19363  13.23149       5.209836  13.42212       7.401618  13.04429       7.334481  59.15126 18.69291 58.39896 18.62425 0.7523003      26.38726 
1 1 1 15  1  30 o 100.0271 10.50972  35.89968       6.270197  36.99863       8.685458  34.70358       9.061270  102.3639 14.18729 97.69027 15.50927 4.673668       21.01944 
1 1 1 15  1  31 o 82.88835 11.99376  27.63609       5.733021  26.11416       8.364722  28.98436       7.873031  79.18234 18.06308 86.59436 15.78374 -7.412018      23.98752 
1 1 1 15  2  0  o 368.3350 22.93482  442.3598       43.22293  363.3355       82.85344  471.9076       50.66325  341.6650 40.54747 395.0050 21.44589 -53.34000      45.86964 
1 1 1 15  2  1  f 303.2907 28.58584  287.8533       3.438826  291.3919       97.59973  287.8489       3.440962  296.3359 57.14159 310.2456 1.854505 -13.90970      57.17167 
1 1 1 15  2  2  o 455.1079 32.87849  636.1364       89.48959  0.000000       0.000000  636.1364       89.48959  ?        ?        455.1079 32.87849 ?              ?        
1 1 1 15  2  3  o 325.8015 19.38976  281.9959       3.313818  368.6104       79.83683  281.8464       3.316676  344.6088 38.73742 306.9942 1.806453 37.61456       38.77951 
1 1 1 15  2  4  o 252.1909 21.65793  195.3699       32.56338  183.2885       46.87432  206.6388       45.27068  244.3440 32.07650 260.0377 29.10947 -15.69370      43.31586 
1 1 1 15  2  5  o 206.1613 15.17604  125.9204       18.49567  155.3743       28.49356  104.4729       24.31440  226.6017 21.02506 185.7210 21.89054 40.88071       30.35208 
1 1 1 15  2  6  o 180.1334 13.86860  98.09982       12.13278  98.08929       26.52125  98.10262       13.64425  179.5524 24.69770 180.7145 12.62438 -1.162155      27.73719 
1 1 1 15  2  7  o 409.2270 17.64165  516.3691       40.06084  494.3352       70.54932  526.8548       48.66845  401.1870 29.40355 417.2670 19.50236 -16.08008      35.28329 
1 1 1 15  2  8  o 124.6309 10.80950  45.25013       7.211330  50.39782       14.03650  43.40419       8.405434  129.0728 18.18352 120.1890 11.69362 8.883781       21.61900 
1 1 1 15  2  9  o 272.4640 15.21279  229.5695       23.03017  216.2738       40.28769  236.0232       28.06838  265.5504 25.36758 279.3776 16.79885 -13.82712      30.42558 
1 1 1 15  2  10 o 309.6383 16.62984  302.4122       28.47030  270.0007       49.41764  318.5144       34.83169  295.2791 27.98356 323.9975 17.97573 -28.71841      33.25969 
1 1 1 15  2  11 o 183.5345 9.874244  101.8333       10.72853  83.70215       14.87090  121.5134       15.49308  166.3480 14.94766 200.7210 12.90620 -34.37305      19.74849 
1 1 1 15  2  12 o 204.4253 10.71392  128.4282       12.78458  96.31072       18.01305  161.0286       18.14797  177.9676 16.92388 230.8829 13.14286 -52.91534      21.42785 
1 1 1 15  2  13 o 198.7975 16.46011  140.5218       15.08578  156.8221       17.52283  93.84127       29.65337  227.7387 12.86533 169.8563 30.30221 57.88240       32.92022 
1 1 1 15  2  14 o 173.9727 11.18555  90.32196       10.19997  96.36854       20.28709  88.27636       11.79987  177.0114 19.16339 170.9339 11.54258 6.077545       22.37111 
1 1 1 15  2  15 o 107.7985 9.980087  32.29490       6.147155  48.47613       10.70713  24.33904       7.507766  126.1751 14.18905 89.42186 14.03850 36.75326       19.96017 
1 1 1 15  2  16 o 136.9048 9.313489  57.32455       7.521728  55.53189       11.52592  58.65432       9.926936  134.8111 14.29564 138.9986 11.94149 -4.187515      18.62698 
1 1 1 15  2  17 o 50.66008 14.09758  3.559791       5.668462  9.919964       11.11692  1.325217       6.589422  61.41887 22.76801 39.90129 16.63083 21.51759       28.19516 
1 1 1 15  2  18 o 189.6762 16.84761  103.6843       17.71321  84.58337       20.81424  153.8463       33.73029  162.8981 21.36477 216.4542 26.05600 -53.55614      33.69522 
1 1 1 15  2  19 o 175.1096 16.35102  92.04573       12.68464  88.37192       13.80411  111.9800       32.15512  169.3522 13.62923 180.8669 29.72655 -11.51479      32.70205 
1 1 1 15  2  20 o 85.04342 20.13410  19.07661       8.313415  17.35676       8.768981  34.35054       26.13236  72.38778 19.71988 97.69906 35.10918 -25.31128      40.26820 
1 1 1 15  2  21 o 62.30348 12.51476  12.08307       5.310709  5.216473       7.361288  19.53596       7.669119  47.42271 18.30822 77.18424 17.06709 -29.76153      25.02951 
1 1 1 15  2  22 o 77.09648 12.64372  19.75249       5.719374  20.80813       8.127140  18.71672       8.050241  79.26427 17.60237 74.92870 18.15519 4.335579       25.28744 
1 1 1 15  2  23 o 90.49350 13.35627  27.19691       6.787058  27.00210       11.59511  27.29844       8.370926  88.10266 22.05641 92.88435 15.06901 -4.781685      26.71255 
1 1 1 15  2  24 o 64.14744 15.80237  12.25898       6.621957  16.92672       13.50133  10.78044       7.598695  70.70089 25.25402 57.59398 19.00247 13.10691       31.60474 
1 1 1 15  2  25 o 146.6033 9.001055  68.63578       7.733481  76.01302       10.37817  59.42469       11.59657  156.4614 11.09091 136.7452 14.17983 19.71623       18.00211 
1 1 1 15  2  26 o 96.56735 10.43931  29.91113       6.011527  27.41150       8.157573  32.88187       8.893140  92.15990 14.80037 100.9748 14.72637 -8.814888      20.87863 
1 1 1 15  2  27 o 76.40246 12.39886  20.39740       5.635764  14.59017       7.785097  26.79167       8.169111  63.92932 18.98298 88.87560 15.95537 -24.94628      24.79773 
1 1 1 15  2  28 o 118.1840 10.00934  45.87326       6.961956  43.58504       8.997983  49.28633       10.98928  115.4479 13.03206 120.9202 15.19582 -5.472328      20.01867 
1 1 1 15  2  29 o 53.95465 12.07646  9.347881       5.173726  0.6426083      7.135530  18.99731       7.512524  37.03127 16.37012 70.87804 17.75902 -33.84676      24.15292 
1 1 1 15  2  30 o 35.94531 15.22781  2.601120       5.666204  0.000000       0.000000  2.601120       5.666204  ?        ?        35.94531 15.22781 ?              ?        
1 1 1 15  2  31 o 67.62014 17.29244  18.99696       7.020832  18.99696       7.020832  0.000000       0.000000  67.62014 17.29244 ?        ?        ?              ?        
1 1 1 15  3  0  o 147.6005 11.63202  65.37167       10.26809  0.000000       0.000000  65.37167       10.26809  ?        ?        147.6005 11.63202 ?              ?        
1 1 1 15  3  1  o 506.7593 28.17958  783.5820       85.40487  0.000000       0.000000  783.5820       85.40487  ?        ?        506.7593 28.17958 ?              ?        
1 1 1 15  3  2  o 357.0775 18.67203  384.7345       39.87497  0.000000       0.000000  384.7345       39.87497  ?        ?        357.0775 18.67203 ?              ?        
1 1 1 15  3  3  o 369.6829 29.03971  427.1689       64.15047  447.5867       90.87335  406.8862       90.57233  378.8597 40.10622 360.5060 42.00846 18.35379       58.07943 
1 1 1 15  3  4  o 112.0824 16.74751  44.02649       9.582411  28.28372       19.39409  49.11090       11.02172  96.37737 30.23132 127.7873 14.42167 -31.40997      33.49503 
1 1 1 15  3  5  o 371.5719 21.63419  451.7552       42.96787  356.4538       75.95525  496.6063       52.10682  338.3576 37.53492 404.7862 21.52398 -66.42856      43.26838 
1 1 1 15  3  6  o 244.7984 11.36485  180.1246       16.55046  185.7314       24.87271  175.6696       22.17131  248.1198 16.76160 241.4771 15.35215 6.642761       22.72971 
1 1 1 15  3  7  o 195.3316 10.83556  117.4541       12.28793  103.3995       19.16977  127.2568       16.00958  184.9810 17.32780 205.6821 13.01479 -20.70116      21.67112 
1 1 1 15  3  8  o 472.5273 17.58841  686.1148       49.51759  628.9645       70.77866  740.9047       69.30161  452.6021 26.14806 492.4525 23.53058 -39.85043      35.17683 
1 1 1 15  3  9  o 42.62179 12.13935  1.147227       3.786330  6.929981       9.069979  -0.7322748E-01 4.166771  54.79849 20.51547 30.44509 12.98347 24.35340       24.27869 
1 1 1 15  3  10 o 412.4951 27.68733  551.1942       53.23126  554.1529       59.37511  539.0762       120.1627  424.7504 23.37353 400.2398 50.19992 24.51059       55.37467 
1 1 1 15  3  11 o 155.7217 9.010794  72.88677       7.856883  74.00844       13.83375  72.35267       9.545907  156.3567 14.79372 155.0867 10.29191 1.269943       18.02159 
1 1 1 15  3  12 o 193.8863 9.381263  117.7719       10.10443  101.8707       17.25861  126.0653       12.46395  183.1255 15.75835 204.6471 10.18366 -21.52168      18.76253 
1 1 1 15  3  13 o 104.7662 12.20381  32.85144       5.854135  36.21408       13.54935  32.07964       6.491289  106.3719 22.02348 103.1605 10.52134 3.211357       24.40763 
1 1 1 15  3  14 o 290.9676 10.33242  255.8661       17.91319  281.0524       26.75599  235.4059       24.11543  303.8112 14.72553 278.1239 14.49807 25.68735       20.66483 
1 1 1 15  3  15 o 255.5088 8.928708  197.3950       12.64450  195.9239       15.23148  200.6565       22.67943  254.7195 9.998474 256.2981 14.79587 -1.578583      17.85742 
1 1 1 15  3  16 o 196.1785 11.14264  112.3009       11.71131  132.3973       22.98634  105.2554       13.61026  206.3385 18.62702 186.0184 12.23387 20.32001       22.28527 
1 1 1 15  3  17 o 173.9453 11.83446  99.75612       10.39752  82.10876       20.26227  106.0640       12.11407  161.0171 21.04116 186.8735 10.83917 -25.85643      23.66893 
1 1 1 15  3  18 o 146.9828 12.40817  62.99514       9.983291  56.76227       11.70635  79.61712       19.11695  135.6391 14.43080 158.3266 20.18916 -22.68756      24.81633 
1 1 1 15  3  19 f 124.9750 15.94084  50.76044       11.59567  43.05531       15.52317  60.48759       17.44147  112.9530 23.73355 136.9970 21.28755 -24.04400      31.88168 
1 1 1 15  3  20 o 83.27299 11.77411  21.25180       5.520854  28.66474       9.203114  17.08442       6.900355  94.10880 16.97610 72.43717 16.31964 21.67163       23.54822 
1 1 1 15  3  21 o 221.5034 8.926455  150.9875       11.78307  160.6269       17.58731  143.1367       15.87196  227.7149 12.91402 215.2919 12.32698 12.42308       17.85291 
1 1 1 15  3  22 o 178.4766 9.432217  99.31762       10.05672  93.48198       14.13589  105.2982       14.31041  172.9881 13.66346 183.9651 13.00680 -10.97710      18.86443 
1 1 1 15  3  23 o 103.1742 10.53181  33.68450       6.496197  32.44816       9.106544  34.96552       9.269647  101.1880 15.04798 105.1605 14.73887 -3.972488      21.06362 
1 1 1 15  3  24 o 177.6431 12.02871  100.9367       10.91846  104.6451       22.13758  99.74460       12.55125  176.1684 21.01144 179.1178 11.71661 -2.949387      24.05742 
1 1 1 15  3  25 o 55.58408 14.87886  7.918453       5.752582  12.40285       12.69352  6.759391       6.453323  63.13548 24.12523 48.03270 17.42112 15.10278       29.75772 
1 1 1 15  3  26 o 48.02521 12.64172  6.649025       4.870612  5.576705       6.821119  7.764514       6.957063  45.87883 17.64836 50.17159 18.10491 -4.292763      25.28344 
1 1 1 15  3  27 o 177.5643 8.840331  101.7776       9.313367  111.7938       12.91103  90.91176       13.44752  187.6556 11.50412 167.4731 13.42614 20.18251       17.68066 
1 1 1 15  3  28 o 55.15215 12.81466  9.556576       5.157713  17.69544       8.171534  4.166994       6.649657  68.47379 19.18613 41.83052 16.99278 26.64328       25.62932 
1 1 1 15  3  29 o 46.88916 11.93559  6.419083       5.085740  -2.467738      7.589579  13.66160       6.851556  34.36324 15.85372 59.41508 17.84636 -25.05185      23.87117 
1 1 1 15  3  30 o 107.8640 13.74591  41.30552       8.867405  41.30552       8.867405  0.000000       0.000000  107.8640 13.74591 ?        ?        ?              ?        
1 1 1 15  4  0  o 167.4306 11.44085  82.14446       10.35375  89.81680       19.75445  79.23859       12.15738  172.4312 19.15591 162.4301 12.51490 10.00110       22.88169 
1 1 1 15  4  1  o 275.6818 17.50881  255.8097       7.338434  206.4787       53.72394  256.7476       7.407868  258.4188 34.76142 292.9449 4.228253 -34.52609      35.01763 
1 1 1 15  4  2  o 278.0353 15.38135  209.1561       14.85787  203.8676       15.52006  267.1926       51.41362  260.7337 9.952906 295.3369 29.10813 -34.60315      30.76269 
1 1 1 15  4  3  o 377.9663 22.09138  445.7086       40.00045  450.0803       44.93536  429.0204       87.79463  385.7749 19.47637 370.1577 39.65837 15.61728       44.18275 
1 1 1 15  4  4  o 88.48489 9.181089  24.66569       4.529025  20.61528       7.148933  27.38123       5.853552  81.43755 15.23825 95.53223 10.24527 -14.09467      18.36218 
1 1 1 15  4  5  o 156.3711 8.438978  73.08923       7.857217  77.39889       11.79401  69.65012       10.53572  160.4712 12.28904 152.2709 11.56914 8.200317       16.87796 
1 1 1 15  4  6  o 240.2921 16.14297  173.3091       20.01642  170.7159       23.01266  181.3681       40.56806  237.7862 16.18206 242.7979 27.93785 -5.011703      32.28595 
1 1 1 15  4  7  o 494.0322 16.11451  748.9084       45.84781  731.1697       75.25616  759.3781       57.81574  487.9221 25.78964 500.1423 19.32886 -12.22015      32.22903 
1 1 1 15  4  8  o 469.0681 17.67519  680.9946       47.69881  659.0530       78.23428  693.9766       60.17725  461.1622 28.36593 476.9740 21.09557 -15.81174      35.35038 
1 1 1 15  4  9  o 297.9017 10.03148  262.2375       17.42480  293.6898       28.58351  243.6364       21.98155  311.5554 15.34031 284.2480 12.93048 27.30740       20.06296 
1 1 1 15  4  10 o 99.84258 11.23521  28.46058       6.308465  35.50034       11.46550  25.40411       7.554826  108.0033 17.75047 91.68188 13.77827 16.32140       22.47042 
1 1 1 15  4  11 o 70.73357 12.61777  13.61801       4.350780  19.69448       10.42266  12.33574       4.787879  78.73228 21.52016 62.73486 13.18011 15.99743       25.23554 
1 1 1 15  4  12 o 112.8055 10.78788  34.92783       6.132122  45.96354       13.53014  32.07502       6.879210  122.4993 18.46811 103.1117 11.15538 19.38760       21.57576 
1 1 1 15  4  13 o 427.8421 15.95921  555.0054       39.82861  638.5181       65.45956  505.9147       50.18756  451.4017 24.24731 404.2824 20.75702 47.11932       31.91843 
1 1 1 15  4  14 o 285.2910 12.58738  257.1674       20.46848  226.3189       33.28235  275.9320       25.95774  269.7502 20.63032 300.8319 14.42769 -31.08176      25.17476 
1 1 1 15  4  15 o 186.1530 14.60388  95.59915       11.32981  127.9902       31.88242  90.91752       12.12097  199.2316 26.75758 173.0744 11.71003 26.15715       29.20775 
1 1 1 15  4  16 o 133.2028 10.72257  51.67225       8.151519  45.49210       9.909840  64.60311       14.33445  121.9219 13.59060 144.4837 16.58883 -22.56186      21.44513 
1 1 1 15  4  17 o 196.3956 12.90605  107.4349       11.29296  101.2394       12.24185  142.8153       29.25444  182.3409 11.22578 210.4503 23.24320 -28.10944      25.81210 
1 1 1 15  4  18 o 251.8748 10.19514  194.7334       15.28920  211.2184       22.98772  181.6563       20.47428  261.1921 14.71599 242.5575 14.11392 18.63457       20.39027 
1 1 1 15  4  19 o 58.84070 11.68602  11.67488       4.024250  8.289370       8.214542  12.74397       4.616117  54.35842 19.66436 63.32298 12.63189 -8.964554      23.37203 
1 1 1 15  4  20 o 200.9601 13.35577  125.1614       16.05185  125.1614       16.05185  0.000000       0.000000  200.9601 13.35577 ?        ?        ?              ?        
1 1 1 15  4  21 o 207.0018 9.256576  132.6068       11.40104  138.1244       17.13896  128.2273       15.26948  210.5341 13.61181 203.4694 12.54813 7.064743       18.51315 
1 1 1 15  4  22 o 178.8100 9.477784  100.0490       10.09227  89.12225       14.17270  111.2893       14.37469  168.5023 14.06373 189.1177 12.70925 -20.61540      18.95557 
1 1 1 15  4  23 o 56.24773 13.24382  9.319924       5.356756  14.72768       8.213135  5.316531       7.066669  65.92863 19.47875 46.56683 17.94920 19.36180       26.48764 
1 1 1 15  4  24 o 107.3763 9.584476  36.57351       6.096071  34.81292       9.125352  37.99245       8.192232  104.5824 14.58964 110.1701 12.43346 -5.587715      19.16895 
1 1 1 15  4  25 o 145.6818 11.09638  62.99816       8.398336  81.63777       17.52410  57.44068       9.568777  155.9954 18.78355 135.3682 11.81935 20.62720       22.19276 
1 1 1 15  4  26 o 94.87651 14.49324  35.03303       6.612888  26.54133       14.97427  37.09036       7.370553  81.22404 26.66961 108.5290 11.35555 -27.30495      28.98649 
1 1 1 15  4  27 o 41.39694 12.19026  3.035534       4.828642  4.002584       8.062638  2.494699       6.029542  44.37935 18.43822 38.41454 15.95122 5.964809       24.38052 
1 1 1 15  4  28 o 36.92178 11.66533  -0.4593628     5.339383  3.432355       6.026488  -14.66619      11.51442  39.24625 16.08623 34.59731 16.89832 4.648949       23.33066 
1 1 1 15  4  29 o 29.44225 14.07711  -6.278405      6.996448  -6.278405      6.996448  0.000000       0.000000  29.44225 14.07711 ?        ?        ?              ?        
1 1 1 15  4  30 o 44.04961 12.95942  6.883308       5.148193  1.391232       13.26682  7.856932       5.585916  43.00205 20.20866 45.09718 16.22948 -2.095135      25.91883 
1 1 1 15  5  0  o 155.9729 17.75286  73.51233       16.56013  73.51233       16.56013  0.000000       0.000000  155.9729 17.75286 ?        ?        ?              ?        
1 1 1 15  5  1  o 366.7136 19.04832  407.0796       41.77630  407.0796       41.77630  0.000000       0.000000  366.7136 19.04832 ?        ?        ?              ?        
1 1 1 15  5  2  o 343.2107 22.09083  365.9656       36.33899  367.2723       40.77330  360.9195       80.12600  348.1375 19.58298 338.2839 39.60462 9.853607       44.18166 
1 1 1 15  5  3  o 346.6121 12.68987  367.3122       25.33940  348.4660       41.26463  378.7207       32.10563  338.8217 20.36388 354.4024 15.14740 -15.58072      25.37974 
1 1 1 15  5  4  o 322.3423 10.21065  310.9606       19.14766  322.7309       31.15409  303.8152       24.27349  326.9309 15.93356 317.7538 12.77306 9.177094       20.42130 
1 1 1 15  5  5  o 270.8644 9.596589  221.1252       15.11293  220.7362       24.40166  221.3672       19.24912  270.4311 15.08747 271.2977 11.86366 -0.8665771     19.19318 
1 1 1 15  5  6  o 288.4135 11.39404  244.2769       19.26268  288.8332       31.25910  216.9989       24.45840  308.8279 16.92441 267.9990 15.25979 40.82886       22.78809 
1 1 1 15  5  7  f 139.3056 7.963631  59.28541       6.523893  51.88811       9.760683  65.25844       8.770845  131.2369 12.43592 147.3742 9.951158 -16.13734      15.92726 
1 1 1 15  5  8  o 350.0198 13.76896  382.1389       27.57117  341.9693       44.77297  406.6763       34.99310  333.7362 22.43191 366.3034 15.97332 -32.56714      27.53793 
1 1 1 15  5  9  o 196.8527 9.322068  116.2236       10.80058  121.6595       17.00992  112.5515       13.98050  200.5255 14.18359 193.1799 12.10081 7.345581       18.64414 
1 1 1 15  5  10 o 362.4372 14.59701  400.9753       29.34807  411.0561       52.59072  396.4162       35.36723  363.9140 24.16373 360.9604 16.38307 2.953613       29.19402 
1 1 1 15  5  11 o 237.2975 11.06373  176.2628       14.18417  159.5096       25.76185  183.5508       16.99156  228.0261 18.89061 246.5689 11.52255 -18.54279      22.12746 
1 1 1 15  5  12 o 134.1734 8.855349  47.73677       6.233306  69.48569       13.15074  41.43467       7.079033  151.1251 14.55014 117.2217 10.09763 33.90334       17.71070 
1 1 1 15  5  13 o 161.3935 21.15644  95.41828       11.61740  73.01411       36.53040  97.93912       12.25356  142.9068 40.75098 179.8803 11.39023 -36.97354      42.31288 
1 1 1 15  5  14 o 396.1187 28.59103  555.3109       42.00618  532.0819       119.4247  558.5905       44.87367  367.1389 54.38979 425.0985 17.65045 -57.95966      57.18206 
1 1 1 15  5  15 o 201.2966 13.92407  130.3616       15.12762  135.5703       18.14272  118.4792       27.40270  210.2173 14.43071 192.3760 23.81750 17.84134       27.84813 
1 1 1 15  5  16 o 112.9236 12.24166  40.09155       7.978050  32.49627       10.93262  48.74393       11.66864  100.3035 18.91850 125.5436 15.54102 -25.24013      24.48332 
1 1 1 15  5  17 o 171.0291 9.325187  92.12212       9.179740  80.27508       14.55091  99.95449       11.83127  160.9424 15.11727 181.1158 10.92267 -20.17343      18.65037 
1 1 1 15  5  18 o 36.48699 11.31861  -0.3482890     4.164352  -1.591927      8.475657  0.4747166E-01  4.781265  40.58533 17.89625 32.38865 13.86248 8.196678       22.63722 
1 1 1 15  5  19 o 209.5719 9.561625  135.9601       11.82865  136.8345       18.25842  135.3277       15.52783  209.5650 14.56794 209.5788 12.38846 -0.1383972E-01 19.12325 
1 1 1 15  5  20 o 121.6861 9.196133  45.97363       6.340230  45.73414       10.81763  46.09894       7.825148  120.7324 14.98174 122.6397 10.66879 -1.907349      18.39227 
1 1 1 15  5  21 o 165.9794 12.70735  85.95990       11.55658  81.76083       13.70546  96.29069       21.49726  161.4598 14.19328 170.4989 21.08217 -9.039063      25.41470 
1 1 1 15  5  22 o 137.8676 9.657460  59.66343       7.961110  58.27054       11.25858  61.05638       11.25883  136.1783 13.82387 139.5568 13.48951 -3.378525      19.31492 
1 1 1 15  5  23 o 36.00215 11.37328  -1.807140      4.961126  -3.488156      7.814465  -0.6721338     6.421143  36.23068 16.47720 35.77362 15.68146 0.4570618      22.74657 
1 1 1 15  5  24 o 157.1837 14.63354  92.80354       11.33997  62.24028       19.74459  107.8475       13.85252  129.0942 26.46260 185.2731 12.50173 -56.17888      29.26708 
1 1 1 15  5  25 o 67.53738 14.57045  15.19968       5.712416  0.000000       0.000000  15.19968       5.712416  ?        ?        67.53738 14.57045 ?              ?        
1 1 1 15  5  26 o 52.42302 15.70763  9.367536       5.312554  0.000000       0.000000  9.367536       5.312554  ?        ?        52.42302 15.70763 ?              ?        
1 1 1 15  5  27 o 118.6194 12.49536  51.08535       8.180072  56.35851       10.56571  43.19536       12.92414  130.6095 13.52626 106.6294 21.01372 23.98007       24.99072 
1 1 1 15  5  28 o 94.38880 11.27384  30.87594       6.142285  38.25070       9.788276  26.08566       7.888834  103.9607 15.74312 84.81692 16.14163 19.14377       22.54768 
1 1 1 15  5  29 o 55.19099 14.56661  9.304764       4.895910  23.65826       12.79154  6.841153       5.299442  66.88891 24.48622 43.49308 15.78510 23.39583       29.13322 
1 1 1 15  5  30 o 56.39034 13.71227  13.79204       4.840470  16.59452       13.13317  13.35150       5.207042  54.12908 23.06612 58.65158 14.83439 -4.522503      27.42453 
1 1 1 15  6  0  o 336.6927 19.42621  344.3919       39.11723  344.3919       39.11723  0.000000       0.000000  336.6927 19.42621 ?        ?        ?              ?        
1 1 1 15  6  1  o 314.6004 15.99173  299.1992       30.08853  299.1992       30.08853  0.000000       0.000000  314.6004 15.99173 ?        ?        ?              ?        
1 1 1 15  6  2  o 293.3276 11.74463  258.7527       20.42130  272.4812       31.33943  248.6220       26.92155  299.8585 17.47545 286.7968 15.69566 13.06174       23.48925 
1 1 1 15  6  3  o 135.8897 8.046194  55.42379       6.530440  53.26962       8.956461  57.86894       9.542219  133.0855 11.25277 138.6939 11.50392 -5.608429      16.09239 
1 1 1 15  6  4  o 352.5095 8.453483  351.0339       3.843047  350.4983       3.864594  398.6611       36.44349  342.3322 1.887599 362.6868 16.80126 -20.35452      16.90697 
1 1 1 15  6  5  o 402.8686 9.753911  427.5181       4.317686  426.5221       4.334069  558.5125       49.70397  377.6349 1.919011 428.1023 19.41320 -50.46741      19.50782 
1 1 1 15  6  6  o 183.9927 8.326651  101.7121       8.988436  103.4565       14.21201  100.5492       11.60400  185.1743 12.83300 182.8111 10.61350 2.363281       16.65330 
1 1 1 15  6  7  o 312.8642 11.12014  295.7523       20.25351  302.1531       32.76279  291.7932       25.76679  315.0966 17.38564 310.6318 13.86974 4.464874       22.24028 
1 1 1 15  6  8  f 221.7967 7.498308  145.9249       9.552935  140.4532       11.85006  156.0814       16.14460  216.1470 9.166958 227.4463 11.86867 -11.29936      14.99662 
1 1 1 15  6  9  f 72.31796 10.10938  15.63230       4.006881  17.69814       7.240395  14.72032       4.810694  74.79646 16.61758 69.83946 11.51756 4.957001       20.21876 
1 1 1 15  6  10 o 292.2399 12.50913  264.5909       20.11295  253.4318       35.94607  269.6768       24.26728  286.2955 20.99378 298.1843 13.60787 -11.88876      25.01825 
1 1 1 15  6  11 o 214.0003 9.832984  141.4247       12.13485  130.3017       19.53123  148.4180       15.48663  206.5224 15.81307 221.4782 11.69176 -14.95575      19.66597 
1 1 1 15  6  12 o 123.7485 15.83661  53.63207       7.574572  42.26463       20.53359  55.42256       8.149307  112.0269 30.03366 135.4702 10.05844 -23.44331      31.67322 
1 1 1 15  6  13 o 228.3247 14.43344  138.4772       11.85723  132.8145       12.41338  197.4573       40.06210  209.6061 9.902388 247.0434 27.11529 -37.43723      28.86687 
1 1 1 15  6  14 o 292.7422 22.80140  259.7368       33.48619  235.7894       37.58398  351.9410       73.74795  271.7496 23.12531 313.7348 39.30438 -41.98520      45.60279 
1 1 1 15  6  15 o 58.31995 11.75287  11.07476       3.746068  8.414193       8.804565  11.66284       4.139426  55.77605 20.33053 60.86385 11.79787 -5.087807      23.50575 
1 1 1 15  6  16 o 138.2484 9.658901  60.93328       7.467237  52.29289       12.52192  65.70158       9.302219  129.5740 16.15871 146.9227 10.58648 -17.34866      19.31780 
1 1 1 15  6  17 o 215.0455 10.80058  145.8675       13.39928  135.9675       21.56624  152.0919       17.10038  207.7866 17.35444 222.3044 12.86209 -14.51775      21.60116 
1 1 1 15  6  18 o 132.5895 8.988763  55.26580       6.717520  50.87638       11.33715  57.64061       8.339012  127.7167 14.84259 137.4623 10.14342 -9.745583      17.97753 
1 1 1 15  6  19 o 87.03830 9.671300  21.33547       4.568347  29.17233       8.998667  18.61440       5.302462  96.26237 15.63059 77.81423 11.39390 18.44814       19.34260 
1 1 1 15  6  20 o 174.3083 9.084711  93.38127       9.250373  99.28764       14.93726  89.70700       11.78138  178.0992 14.02370 170.5173 11.55265 7.581802       18.16942 
1 1 1 15  6  21 o 106.4501 11.34095  39.82434       6.010091  29.36680       10.98562  44.29131       7.179866  92.75025 20.36248 120.1499 9.991866 -27.39964      22.68189 
1 1 1 15  6  22 o 40.76766 17.80176  -0.2580796     8.204377  -0.2580796     8.204377  0.000000       0.000000  40.76766 17.80176 ?        ?        ?              ?        
1 1 1 15  6  23 o 136.1718 9.967718  58.64043       8.012139  71.94289       11.74055  47.04522       10.96130  151.1739 12.98570 121.1697 15.12591 30.00419       19.93544 
1 1 1 15  6  24 o 153.1173 13.38421  78.60636       10.63882  79.59438       20.79579  78.25610       12.38177  149.2821 23.29278 156.9525 13.19070 -7.670471      26.76842 
1 1 1 15  6  25 o 53.48387 16.31271  4.566941       6.444817  11.67157       19.16386  3.660957       6.843413  64.62007 27.70788 42.34767 17.22472 22.27240       32.62541 
1 1 1 15  6  26 o 39.40505 12.77692  -3.349870      6.683322  0.000000       10.51690  -5.619079      8.655874  43.69344 19.55888 35.11666 16.44533 8.576775       25.55383 
1 1 1 15  6  27 o 138.4361 14.85249  77.36799       10.30284  61.59451       18.30801  84.67836       12.46370  117.4369 26.67451 159.4353 13.07122 -41.99842      29.70499 
1 1 1 15  6  28 o 46.57057 12.15527  7.854155       4.301193  7.140568       8.000022  8.144298       5.101219  46.09330 18.66868 47.04784 15.57186 -0.9545403     24.31054 
1 1 1 15  6  29 o 29.98769 9.558171  -0.8244489     3.509014  1.944878       5.736679  -2.480046      4.435584  34.47920 14.97293 25.49619 11.88469 8.983015       19.11634 
1 1 1 15  7  0  o 208.5449 9.656807  130.7889       12.00213  137.9095       17.89530  124.9672       16.18103  213.6279 14.00666 203.4618 13.29771 10.16609       19.31361 
1 1 1 15  7  1  o 55.69811 9.626969  7.079368       3.265101  2.646132       3.866981  18.08939       6.094045  35.16914 13.34513 76.22708 13.87882 -41.05795      19.25394 
1 1 1 15  7  2  o 145.3540 12.38382  63.71792       10.76534  63.71792       10.76534  0.000000       0.000000  145.3540 12.38382 ?        ?        ?              ?        
1 1 1 15  7  3  f 220.0573 9.218829  147.8876       11.98950  130.2112       17.62184  163.1228       16.35983  207.4754 14.20163 232.6391 11.75844 -25.16370      18.43766 
1 1 1 15  7  4  o 29.52732 9.378496  -3.391290      3.332189  -5.425137      4.122744  0.4404998      5.658849  22.83956 10.88842 36.21508 15.27308 -13.37553      18.75699 
1 1 1 15  7  5  o 231.4535 10.39175  162.2363       14.30981  163.6922       21.39260  161.0573       19.25071  232.2397 15.40213 230.6673 13.95450 1.572433       20.78350 
1 1 1 15  7  6  o 207.3434 9.470750  129.8553       11.71262  133.3438       17.29911  126.9025       15.91555  209.8368 13.78466 204.8499 12.99091 4.986847       18.94150 
1 1 1 15  7  7  o 286.3318 8.233943  238.2611       9.260641  235.3163       9.863388  260.1700       26.90358  280.1740 5.886429 292.4895 15.37990 -12.31549      16.46789 
1 1 1 15  7  8  o 271.4772 10.41563  221.4499       16.55463  236.9641       26.61786  211.6634       21.14075  278.7430 15.96698 264.2114 13.37897 14.53162       20.83126 
1 1 1 15  7  9  o 173.8810 10.03140  88.12662       9.267071  100.4844       18.32944  83.88306       10.74098  181.1030 16.92299 166.6589 10.77628 14.44411       20.06280 
1 1 1 15  7  10 o 112.0675 11.85616  43.47194       6.100523  31.86238       12.58138  47.04052       6.975391  99.22873 21.79638 124.9062 9.337667 -25.67746      23.71233 
1 1 1 15  7  11 o 201.8622 13.39701  124.1972       12.57908  130.1911       29.26130  122.8383       13.93214  202.4724 24.16471 201.2520 11.57527 1.220352       26.79403 
1 1 1 15  7  12 o 109.5445 10.53189  36.57540       6.870144  32.32339       9.322097  41.63023       10.16412  102.5663 15.19716 116.5226 14.58523 -13.95629      21.06378 
1 1 1 15  7  13 o 356.0121 12.39486  390.6595       25.70122  411.6201       41.75364  377.8728       32.61153  362.1594 19.27739 349.8649 15.58564 12.29446       24.78971 
1 1 1 15  7  14 o 140.4788 9.436570  61.09601       7.384427  59.04374       12.93367  62.08856       8.994565  138.0301 15.66757 142.9274 10.52249 -4.897247      18.87314 
1 1 1 15  7  15 o 55.91792 12.06948  6.726970       3.637008  16.82574       8.771115  4.630029       3.996811  71.58073 19.81435 40.25510 13.78697 31.32562       24.13895 
1 1 1 15  7  16 o 226.4979 10.47028  159.6493       13.67736  158.5877       22.44255  160.2766       17.25126  224.7324 16.69784 228.2634 12.63683 -3.531052      20.94056 
1 1 1 15  7  17 o 124.8443 8.856935  46.45712       6.050132  52.08427       11.33845  44.21719       7.153650  129.2561 14.66752 120.4325 9.932025 8.823586       17.71387 
1 1 1 15  7  18 o 70.71735 12.22944  15.73862       4.749270  18.37160       8.945206  14.70507       5.604413  73.96249 19.82063 67.47221 14.33108 6.490273       24.45889 
1 1 1 15  7  19 f 220.0026 11.26313  161.9842       13.80680  121.4540       22.03880  188.1674       17.71373  193.3511 19.05878 246.6541 12.00813 -53.30309      22.52626 
1 1 1 15  7  20 o 37.85619 10.32265  3.390663       3.284060  -7.228531      8.301253  5.361022       3.575778  34.24078 16.05737 41.47159 12.97648 -7.230804      20.64529 
1 1 1 15  7  21 o 102.3586 13.17931  34.23279       7.359685  36.64679       13.05889  33.10918       8.909342  102.5056 21.96260 102.2117 14.57467 0.2938385      26.35862 
1 1 1 15  7  22 o 91.87821 18.18207  24.53496       7.567622  43.77446       21.81154  21.90200       8.068844  103.0560 32.01682 80.70040 17.24161 22.35562       36.36413 
1 1 1 15  7  23 f 109.2367 21.19154  42.11685       13.34501  42.11685       13.34501  0.000000       0.000000  109.2367 21.19154 ?        ?        ?              ?        
1 1 1 15  7  24 o 36.83359 17.44807  -8.874710      10.25453  -8.874710      10.25453  0.000000       0.000000  36.83359 17.44807 ?        ?        ?              ?        
1 1 1 15  7  25 o 49.93577 13.86232  7.768069       5.220014  -12.84006      18.55135  9.540030       5.439805  47.29227 22.69378 52.57926 15.92634 -5.286991      27.72464 
1 1 1 15  7  26 o 60.36277 14.86751  11.95149       5.969563  21.19151       11.71664  8.712001       6.937528  70.65042 23.60839 50.07512 18.07803 20.57530       29.73501 
1 1 1 15  7  27 o 84.84957 13.30953  30.36638       7.885749  9.314074       11.36182  49.93325       10.95365  51.38663 21.65483 118.3125 15.48038 -66.92589      26.61905 
1 1 1 15  7  28 o 59.53254 12.02291  14.40801       4.259884  13.62345       8.510062  14.67033       4.920763  55.28753 20.01273 63.77755 13.33013 -8.490021      24.04583 
1 1 1 15  8  0  o 91.87851 8.357186  24.86538       4.499885  22.60252       5.719119  28.54299       7.290928  86.57952 11.04505 97.17749 12.54500 -10.59797      16.71437 
1 1 1 15  8  1  o 483.9734 16.56645  723.4594       47.17891  746.8939       74.05579  707.4512       61.20741  489.0518 25.31966 478.8951 21.37063 10.15674       33.13290 
1 1 1 15  8  2  o 307.9132 12.27544  288.9250       22.37313  293.8615       34.29065  285.2659       29.52276  309.7596 18.50992 306.0668 16.12851 3.692810       24.55089 
1 1 1 15  8  3  o 205.9074 12.42927  128.2059       15.30607  128.2059       15.30607  0.000000       0.000000  205.9074 12.42927 ?        ?        ?              ?        
1 1 1 15  8  4  o 346.0983 13.82872  364.1131       28.34724  400.1047       43.90633  338.3867       37.12069  360.1662 20.38346 332.0304 18.69356 28.13577       27.65745 
1 1 1 15  8  5  o 241.1015 9.571038  176.0167       13.75722  180.6666       20.38699  172.1290       18.64128  243.9042 13.97615 238.2988 13.08000 5.605423       19.14208 
1 1 1 15  8  6  o 204.1985 7.401653  116.9633       8.674320  95.62226       10.59904  160.2507       15.09522  178.0743 9.952202 230.3228 10.95863 -52.24850      14.80331 
1 1 1 15  8  7  o 115.3623 7.335124  39.01672       4.899279  27.16799       6.405669  55.71723       7.604901  94.76563 11.30231 135.9590 9.352749 -41.19338      14.67025 
1 1 1 15  8  8  o 234.5597 15.39589  174.2428       17.19350  168.5531       37.92831  175.7144       19.28928  228.8520 27.71166 240.2675 13.42378 -11.41544      30.79178 
1 1 1 15  8  9  o 163.2212 11.38543  86.06512       9.994126  71.59030       17.79076  92.73911       12.08040  151.5969 19.62267 174.8455 11.55262 -23.24867      22.77086 
1 1 1 15  8  10 o 169.6973 12.17565  87.63564       12.35701  87.63564       12.35701  0.000000       0.000000  169.6973 12.17565 ?        ?        ?              ?        
1 1 1 15  8  11 o 174.0714 11.60079  92.72820       11.06452  91.11617       13.19077  96.55481       20.32321  172.7192 12.76978 175.4236 19.37126 -2.704391      23.20157 
1 1 1 15  8  12 o 267.3066 10.97790  219.1809       17.14237  230.0094       27.60694  212.3857       21.86933  271.7489 16.98651 262.8643 13.91097 8.884583       21.95579 
1 1 1 15  8  13 o 242.2308 10.89336  186.8082       15.12261  162.2038       24.15234  202.6745       19.39504  227.3214 17.76530 257.1401 12.61173 -29.81868      21.78673 
1 1 1 15  8  14 o 106.6487 9.210567  34.99988       5.453370  34.99542       9.694928  35.00194       6.595762  106.0759 15.28205 107.2215 10.28577 -1.145599      18.42113 
1 1 1 15  8  15 o 243.1099 10.27523  183.8813       14.44098  182.9781       23.57461  184.4237       18.27000  241.4187 16.32779 244.8011 12.47897 -3.382446      20.55046 
1 1 1 15  8  16 o 85.99814 9.738698  18.39314       4.246200  34.19312       9.481945  14.42975       4.749006  104.5041 15.17113 67.49220 12.21498 37.01188       19.47740 
1 1 1 15  8  17 o 35.09591 10.79978  0.6284749      3.546400  -4.237361      8.557128  1.637542       3.896811  37.75678 17.19871 32.43504 13.06695 5.321743       21.59956 
1 1 1 15  8  18 f 58.37466 12.49501  10.39150       3.992481  11.69942       9.377381  10.10192       4.412372  60.89133 21.10406 55.85798 13.38356 5.033344       24.99002 
1 1 1 15  8  19 o 33.54620 10.70186  -1.094767      3.599870  -2.288795      8.428870  -0.8283820     3.981232  39.16007 17.52115 27.93232 12.29342 11.22775       21.40371 
1 1 1 15  8  20 o 186.5166 17.10562  124.4613       13.40474  114.3582       31.53883  126.6888       14.80889  171.4704 31.92952 201.5629 12.28473 -30.09244      34.21124 
1 1 1 15  8  21 o 159.6525 17.15431  95.76886       12.34070  78.97766       26.01493  100.6445       14.01834  140.5496 31.70392 178.7553 13.11267 -38.20567      34.30861 
1 1 1 15  8  22 o 50.92803 21.80786  3.338104       11.84300  3.338104       11.84300  0.000000       0.000000  50.92803 21.80786 ?        ?        ?              ?        
1 1 1 15  8  23 o 37.73306 12.65055  -10.82991      7.186473  -1.703084      12.05158  -15.86606      8.952267  45.81897 20.68717 29.64714 14.56663 16.17183       25.30110 
1 1 1 15  8  24 o 52.27730 15.66648  0.3383303      5.279723  23.32327       17.11381  -2.079402      5.550462  73.80534 28.05791 30.74925 13.94663 43.05609       31.33297 
1 1 1 15  8  25 o 49.96997 15.00268  6.218396       7.890514  -8.808337      17.33305  10.14647       8.862020  46.33529 22.15493 53.60466 20.23563 -7.269371      30.00536 
1 1 1 15  8  26 o 50.29922 13.87816  8.740389       4.567740  1.144685       18.16302  9.253213       4.719417  49.97910 23.53669 50.61933 14.71182 -0.6402283     27.75632 
1 1 1 15  8  27 o 61.52864 15.85345  18.75021       8.209595  10.71890       12.40460  25.00959       10.95103  51.07898 22.09937 71.97831 22.73645 -20.89933      31.70691 
1 1 1 15  9  0  o 45.86183 10.86696  6.103625       3.461802  6.631808       4.348573  5.189711       5.720150  46.59687 14.26611 45.12679 16.39639 1.470081       21.73392 
1 1 1 15  9  1  o 215.8309 9.629894  140.6590       12.36839  151.2186       18.65477  132.3760       16.52188  222.9097 13.99313 208.7520 13.23374 14.15765       19.25979 
1 1 1 15  9  2  o 225.8822 9.001232  155.0373       12.11745  152.5998       17.81581  157.1356       16.52970  224.0769 13.29420 227.6874 12.13891 -3.610489      18.00246 
1 1 1 15  9  3  o 105.9413 11.08775  33.41985       6.619151  48.76519       10.45418  23.15164       8.551627  126.5546 13.81229 85.32800 17.34859 41.22662       22.17551 
1 1 1 15  9  4  f 46.31335 10.41131  6.530162       3.222316  7.296431       4.048284  5.205261       5.323192  48.26838 13.49708 44.35831 15.85592 3.910061       20.82262 
1 1 1 15  9  5  o 28.43938 9.316950  -4.433418      3.773496  -3.296096      5.108722  -5.798927      5.597808  28.95009 13.22652 27.92866 13.12560 1.021435       18.63390 
1 1 1 15  9  6  o 69.69153 10.92601  15.55357       4.374290  16.06529       5.671662  14.80230       6.872110  71.40410 13.78049 67.97897 16.95904 3.425133       21.85202 
1 1 1 15  9  7  o 144.3636 10.31664  66.35765       8.367010  55.72654       13.81322  72.51877       10.51563  134.1790 17.21330 154.5482 11.37692 -20.36925      20.63327 
1 1 1 15  9  8  o 240.6766 9.996652  175.4167       14.38913  175.4167       14.38913  0.000000       0.000000  240.6766 9.996652 ?        ?        ?              ?        
1 1 1 15  9  9  o 61.50840 11.04812  11.83553       3.914768  11.83553       3.914768  0.000000       0.000000  61.50840 11.04812 ?        ?        ?              ?        
1 1 1 15  9  10 o 153.2248 8.223094  71.20635       7.443916  69.12469       9.734497  74.13780       11.55182  150.7497 10.79719 155.6998 12.40556 -4.950058      16.44619 
1 1 1 15  9  11 o 181.4514 8.504894  100.7208       9.207922  109.8371       13.15921  91.97521       12.88893  189.6382 11.60266 173.2646 12.43829 16.37355       17.00979 
1 1 1 15  9  12 o 92.35793 8.617114  25.23363       4.620155  22.58966       5.761969  29.99452       7.731911  85.99856 11.20298 98.71731 13.09626 -12.71875      17.23423 
1 1 1 15  9  13 o 48.35209 12.02372  6.632380       4.310023  5.980587       5.907438  7.374213       6.302288  46.57397 16.69751 50.13020 17.30529 -3.556236      24.04745 
1 1 1 15  9  14 o 364.5425 12.40075  422.4943       26.97114  437.9995       37.39033  405.6745       38.94293  372.4085 16.78779 356.6766 18.25609 15.73184       24.80150 
1 1 1 15  9  15 o 68.63763 11.42136  13.51978       4.214245  20.59784       8.258701  11.02791       4.900236  78.91316 17.90929 58.36209 14.17910 20.55107       22.84271 
1 1 1 15  9  16 o 144.8734 8.679794  65.35242       7.342428  63.02181       11.58487  66.91715       9.492455  142.1295 13.62889 147.6172 10.75215 -5.487671      17.35959 
1 1 1 15  9  17 o 118.5568 10.14129  45.46032       6.944619  34.27425       10.17824  55.20369       9.499231  103.5997 16.42737 133.5140 11.89640 -29.91431      20.28257 
1 1 1 15  9  18 o 58.62552 17.58375  6.381662       6.549829  6.743958       24.01414  6.352544       6.807951  69.14817 30.31824 48.10286 17.82014 21.04531       35.16750 
1 1 1 15  9  19 o 49.10700 15.55699  0.5283394      5.983500  4.991251       18.39160  0.4349742E-04  6.327744  61.78433 26.81988 36.42968 15.77257 25.35465       31.11399 
1 1 1 15  9  20 o 109.0279 17.99249  39.20921       11.73209  39.20921       11.73209  0.000000       0.000000  109.0279 17.99249 ?        ?        ?              ?        
1 1 1 15  9  21 o 46.77564 14.23099  1.945690       7.126955  3.641841       10.89347  0.6763807      9.423619  49.71093 21.08988 43.84035 19.11285 5.870586       28.46198 
1 1 1 15  9  22 o 95.39766 14.37704  35.10748       8.441278  16.35808       12.57388  50.49073       11.38937  66.83695 24.30583 123.9584 15.36305 -57.12142      28.75407 
1 1 1 15  9  23 o 63.11393 15.16180  10.72243       4.961823  23.69030       14.10714  8.891694       5.300505  75.28686 25.89663 50.94101 15.77610 24.34585       30.32360 
1 1 1 15  9  24 o 59.63372 16.02519  13.72272       8.119607  9.179195       12.21360  17.32114       10.86932  54.16167 22.61389 65.10577 22.71208 -10.94410      32.05038 
1 1 1 15  9  25 o 94.00143 15.38348  31.29930       8.648395  0.000000       0.000000  31.29930       8.648395  ?        ?        94.00143 15.38348 ?              ?        
1 1 1 15  9  26 o 36.05893 15.21576  2.818555       5.621525  0.000000       0.000000  2.818555       5.621525  ?        ?        36.05893 15.21576 ?              ?        
1 1 1 15  9  27 o 43.55384 13.13666  5.831231       5.295894  11.39181       10.72288  4.037282       6.090553  49.38064 20.93547 37.72705 15.87430 11.65359       26.27332 
1 1 1 15  10 0  o 87.21107 8.361245  23.06367       4.314246  22.71558       5.681411  23.53779       6.630480  86.53503 10.97787 87.88712 12.61460 -1.352081      16.72249 
1 1 1 15  10 1  o 115.9482 8.206830  41.99995       5.518883  47.69589       7.323836  34.51575       8.395147  125.5743 9.751949 106.3221 13.20256 19.25219       16.41366 
1 1 1 15  10 2  o 257.6415 9.357682  202.1855       14.33695  174.1457       19.73711  233.5081       20.86052  238.5309 13.83543 276.7521 12.60341 -38.22118      18.71536 
1 1 1 15  10 3  o 123.6812 7.398943  46.52047       5.453216  48.68745       7.520061  44.11719       7.919455  126.8146 9.915299 120.5479 10.98473 6.266693       14.79789 
1 1 1 15  10 4  f 175.3736 11.67546  95.87186       10.22838  93.99066       21.28737  96.43655       11.66291  172.5551 20.62757 178.1922 10.94390 -5.637100      23.35093 
1 1 1 15  10 5  o 193.0443 12.85190  122.7964       12.41450  103.9792       24.67854  129.1715       14.36434  180.1489 22.90560 205.9398 11.66270 -25.79097      25.70379 
1 1 1 15  10 6  o 268.7369 14.05052  222.0364       22.58219  222.0364       22.58219  0.000000       0.000000  268.7369 14.05052 ?        ?        ?              ?        
1 1 1 15  10 7  o 225.8118 13.42829  156.5998       18.13484  156.5998       18.13484  0.000000       0.000000  225.8118 13.42829 ?        ?        ?              ?        
1 1 1 15  10 8  o 294.8133 10.07430  268.2797       17.74359  269.1753       24.56219  267.3023       25.66028  295.5511 13.89595 294.0756 14.59003 1.475494       20.14861 
1 1 1 15  10 9  o 180.5229 8.570163  99.88178       9.236683  100.5834       12.72367  99.10002       13.43023  181.3294 11.73270 179.7164 12.49538 1.613022       17.14033 
1 1 1 15  10 10 o 40.10346 9.885936  3.200635       3.710573  8.374396       4.470629  -8.255184      6.652402  51.21060 14.13426 28.99632 13.82569 22.21427       19.77187 
1 1 1 15  10 11 o 306.0865 11.75955  295.2393       21.47952  303.9184       29.72524  285.7555       31.07280  311.4007 15.96098 300.7724 17.27413 10.62830       23.51911 
1 1 1 15  10 12 o 157.3586 8.561120  77.09565       7.949698  83.76589       10.74049  69.01397       11.82236  165.4148 10.85684 149.3024 13.24009 16.11243       17.12224 
1 1 1 15  10 13 o 216.4801 10.12513  144.9537       12.77585  105.4004       17.20930  193.5178       19.06906  182.9200 15.73098 250.0403 12.75185 -67.12030      20.25027 
1 1 1 15  10 14 o 140.0609 8.498711  60.44687       7.091853  58.70636       9.565548  62.57129       10.56800  137.9869 11.59113 142.1349 12.43214 -4.148010      16.99742 
1 1 1 15  10 15 f 183.6646 8.901442  105.0860       9.751056  111.0932       13.60139  98.73360       13.98684  189.3910 12.00820 177.9383 13.14328 11.45268       17.80288 
1 1 1 15  10 16 o 95.90686 11.84899  28.93542       6.536091  34.59092       10.67826  25.54707       8.265315  103.5563 17.24159 88.25741 16.25796 15.29891       23.69797 
1 1 1 15  10 17 o 85.58414 15.51915  27.47208       6.302494  18.96262       18.03605  28.65567       6.726540  75.11796 28.74471 96.05032 11.70972 -20.93237      31.03830 
1 1 1 15  10 18 o 97.76094 20.27724  32.98472       11.46675  32.98472       11.46675  0.000000       0.000000  97.76094 20.27724 ?        ?        ?              ?        
1 1 1 15  10 19 o 86.32249 32.96759  30.77514       23.69554  30.77514       23.69554  0.000000       0.000000  86.32249 32.96759 ?        ?        ?              ?        
1 1 1 15  10 20 o 92.92308 15.70942  32.16953       8.715236  25.45018       12.82606  37.93299       11.87878  81.80961 24.38247 104.0365 19.81512 -22.22694      31.41884 
1 1 1 15  10 21 o 176.9467 10.02634  95.50786       9.741828  119.2554       18.45792  86.33865       11.46937  188.8384 16.34354 165.0550 11.61889 23.78337       20.05268 
1 1 1 15  10 22 o 74.92335 13.80053  23.65228       6.120624  11.81056       14.14728  26.37914       6.788860  59.62380 24.56670 90.22289 12.58154 -30.59909      27.60105 
1 1 1 15  10 23 o 82.69638 16.24874  28.57626       8.302104  28.44656       12.52361  28.67794       11.08879  81.16148 24.07143 84.23128 21.83237 -3.069794      32.49748 
1 1 1 15  10 24 o 51.08403 13.59580  10.07339       5.297252  3.147300       13.95168  11.24006       5.726044  47.53382 21.76953 54.63424 16.29327 -7.100418      27.19160 
1 1 1 15  10 25 o 44.43398 13.55305  2.889503       7.820022  -16.25877      13.14091  13.38857       9.730519  34.56485 17.10747 54.30312 21.02558 -19.73828      27.10610 
1 1 1 15  11 0  o 110.7141 9.494296  37.90036       6.165700  36.41293       9.595479  38.94639       8.046771  108.5349 14.78261 112.8933 11.91810 -4.358421      18.98859 
1 1 1 15  11 1  o 44.19479 10.85552  -0.1791214     4.345461  12.76606       7.065772  -8.053725      5.510868  62.91088 17.91616 25.47869 12.26297 37.43220       21.71104 
1 1 1 15  11 2  o 50.17521 11.49540  7.407866       4.028407  4.955285       5.538622  10.16256       5.869852  43.89263 16.10568 56.45779 16.40683 -12.56516      22.99080 
1 1 1 15  11 3  o 199.9218 12.61197  122.5677       15.07959  0.000000       0.000000  122.5677       15.07959  ?        ?        199.9218 12.61197 ?              ?        
1 1 1 15  11 4  o 129.0423 14.44570  51.50248       11.14851  51.50248       11.14851  0.000000       0.000000  129.0423 14.44570 ?        ?        ?              ?        
1 1 1 15  11 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 15  11 6  o 100.6283 9.956114  30.08873       5.789615  36.22089       9.823248  26.82486       7.166635  107.8841 15.22479 93.37250 12.83365 14.51159       19.91223 
1 1 1 15  11 7  o 101.3970 16.14127  32.20921       9.788338  32.20921       9.788338  0.000000       0.000000  101.3970 16.14127 ?        ?        ?              ?        
1 1 1 15  11 8  o 147.0640 8.908727  65.33423       7.616101  72.15015       12.56067  61.37136       9.577574  152.5910 13.76377 141.5370 11.31460 11.05402       17.81745 
1 1 1 15  11 9  o 63.20099 12.13289  13.06497       4.708938  12.17977       6.605939  13.97943       6.714271  61.10353 17.29626 65.29845 17.01963 -4.194920      24.26579 
1 1 1 15  11 10 o 61.99664 12.70497  10.38763       5.310346  21.26188       8.726954  3.993725       6.691850  80.00273 18.59312 43.99054 17.31938 36.01219       25.40994 
1 1 1 15  11 11 o 150.7155 9.702791  70.82495       8.614899  70.56657       13.35071  71.00929       11.27680  149.9392 14.88822 151.4919 12.44658 -1.552689      19.40558 
1 1 1 15  11 12 o 37.17860 11.58505  -0.9252783     4.826823  -1.538239      8.145506  -0.5935582     5.992218  39.45054 17.46241 34.90667 15.22885 4.543873       23.17010 
1 1 1 15  11 13 o 51.31558 11.44660  9.071251       4.276719  -1.576900      9.082629  12.10469       4.847768  41.52060 18.40613 61.11057 13.61296 -19.58997      22.89320 
1 1 1 15  11 14 o 53.23331 13.47384  8.349916       5.317364  8.896235       8.677382  8.021419       6.728710  55.09591 20.16785 51.37070 17.87274 3.725212       26.94767 
1 1 1 15  11 15 o 79.05389 16.54686  20.74437       7.572162  0.000000       0.000000  20.74437       7.572162  ?        ?        79.05389 16.54686 ?              ?        
1 1 1 15  11 16 o 66.31815 24.13548  14.49165       12.40163  14.49165       12.40163  0.000000       0.000000  66.31815 24.13548 ?        ?        ?              ?        
1 1 1 15  11 17 o 67.97661 24.84700  15.76809       13.16417  15.76809       13.16417  0.000000       0.000000  67.97661 24.84700 ?        ?        ?              ?        
1 1 1 15  11 18 o 64.15869 16.16083  11.74482       8.172650  23.41900       12.93335  3.984574       10.54473  78.78575 24.68335 49.53164 20.86677 29.25411       32.32167 
1 1 1 15  11 19 o 185.8614 11.81095  115.2851       13.00811  114.9037       19.67623  115.5813       17.33741  184.2050 17.86052 187.5178 15.45950 -3.312790      23.62191 
1 1 1 15  11 20 o 78.81834 16.89524  22.42225       8.376140  34.34330       14.54933  16.51243       10.24408  91.55048 25.58296 66.08620 22.07507 25.46428       33.79048 
1 1 1 15  11 21 o 62.68826 16.04214  13.10390       8.243029  25.55491       12.76764  4.204576       10.79411  77.56437 24.55517 47.81216 20.65052 29.75221       32.08427 
1 1 1 15  11 22 o 115.6079 15.92571  56.47455       10.32881  45.58730       16.46289  63.54211       13.26422  97.94051 27.15846 133.2753 16.64124 -35.33479      31.85142 
1 1 1 15  11 23 o 53.83139 15.28919  11.96830       8.040630  4.180685       13.04811  16.73607       10.20946  46.87100 21.30673 60.79178 21.93309 -13.92078      30.57838 
1 1 1 15  11 24 o 45.66849 14.20313  6.503574       7.793918  -0.3204644E-02 12.74654  10.38895       9.849758  41.84758 19.71035 49.48939 20.45527 -7.641804      28.40626 
1 1 1 15  12 0  o 180.4046 12.17251  100.0721       13.13331  0.000000       0.000000  100.0721       13.13331  ?        ?        180.4046 12.17251 ?              ?        
1 1 1 15  12 1  o 117.0810 12.27932  42.17635       8.598191  0.000000       0.000000  42.17635       8.598191  ?        ?        117.0810 12.27932 ?              ?        
1 1 1 15  12 2  o 111.0048 14.88719  38.43063       9.883274  38.43063       9.883274  0.000000       0.000000  111.0048 14.88719 ?        ?        ?              ?        
1 1 1 15  12 3  o 58.15518 19.13030  10.61383       7.703389  10.61383       7.703389  0.000000       0.000000  58.15518 19.13030 ?        ?        ?              ?        
1 1 1 15  12 4  o 100.4913 8.810084  31.47151       5.207100  33.37088       6.909801  28.97537       7.921299  104.3584 11.07113 96.62424 13.70768 7.734177       17.62017 
1 1 1 15  12 5  o 124.5803 8.179511  47.52738       6.031641  46.54372       7.945854  48.86488       9.265443  123.2863 10.77654 125.8742 12.30787 -2.587914      16.35902 
1 1 1 15  12 6  o 83.82005 10.67241  22.56100       5.171888  27.09109       7.324337  18.05601       7.304014  93.48514 13.10025 74.15497 16.85186 19.33017       21.34483 
1 1 1 15  12 7  o 116.6747 8.324488  40.88239       5.732792  34.01864       7.469871  50.71824       8.942085  105.0289 11.89209 128.3205 11.65189 -23.29161      16.64898 
1 1 1 15  12 8  f 103.4644 12.62287  33.18470       7.810795  33.18470       7.810795  0.000000       0.000000  103.4644 12.62287 ?        ?        ?              ?        
1 1 1 15  12 9  o 60.58900 11.39060  11.65224       4.075100  10.41235       5.088677  13.86904       6.804206  56.50522 14.85994 64.67278 17.26745 -8.167557      22.78119 
1 1 1 15  12 10 o 175.0887 10.67994  97.48499       11.09558  103.4050       15.12092  90.57873       16.33202  181.5946 13.92287 168.5829 16.19870 13.01172       21.35987 
1 1 1 15  12 11 o 98.97012 8.842699  29.56174       5.130534  26.03623       6.514717  35.31884       8.325052  91.62672 11.88850 106.3135 13.09339 -14.68682      17.68540 
1 1 1 15  12 12 f 27.99795 9.156806  -4.512314      3.583848  -6.832761      4.678848  -1.218228      5.574687  23.33202 11.24731 32.66388 14.45290 -9.331858      18.31361 
1 1 1 15  12 13 o 78.07181 11.52913  20.12955       5.204811  18.22566       7.125251  22.30770       7.621178  73.94583 16.52729 82.19779 16.07894 -8.251961      23.05827 
1 1 1 15  12 14 o 106.8338 11.37691  35.48358       7.269078  35.48358       7.269078  0.000000       0.000000  106.8338 11.37691 ?        ?        ?              ?        
1 1 1 15  12 15 o 124.5332 12.24219  48.67671       9.117809  48.67671       9.117809  0.000000       0.000000  124.5332 12.24219 ?        ?        ?              ?        
1 1 1 15  12 16 o 112.3087 10.87920  40.13478       6.685520  38.89143       7.957040  43.11965       12.32868  111.1750 11.96735 113.4423 18.17169 -2.267220      21.75840 
1 1 1 15  12 17 o 37.66287 12.09327  -1.948738      5.511535  -0.8519540     6.533067  -4.656569      10.26520  35.29439 15.62997 40.03135 18.45786 -4.736958      24.18654 
1 1 1 15  12 18 o 51.79175 13.99305  7.838923       5.648977  6.842588       6.752671  10.16175       10.31054  47.49434 17.71730 56.08916 21.66377 -8.594830      27.98610 
1 1 1 15  12 19 o 44.62428 13.37167  3.095555       6.366646  -1.201908      9.289817  6.901702       8.742666  40.18235 18.15063 49.06620 19.64079 -8.883858      26.74334 
1 1 1 15  12 20 o 53.58762 14.72481  9.382715       6.185028  13.80572       11.82824  7.718224       7.256084  59.04530 23.09232 48.12993 18.27634 10.91537       29.44962 
1 1 1 15  12 21 o 49.69752 13.80352  8.807508       5.714836  9.322450       10.39429  8.584409       6.841716  50.96532 21.03497 48.42971 17.87955 2.535610       27.60703 
1 1 1 15  12 22 o 42.07827 13.27474  2.341735       5.881589  9.407051       11.78834  0.000000       6.786653  49.72852 21.52923 34.42802 15.53599 15.30050       26.54948 
1 1 1 15  12 23 o 45.01081 14.84223  5.797714       7.217307  -12.67377      33.41899  6.701382       7.391743  46.98693 23.79474 43.03469 17.74762 3.952236       29.68447 
1 1 1 15  13 0  o 63.41613 19.17769  13.29711       7.892272  13.29711       7.892272  0.000000       0.000000  63.41613 19.17769 ?        ?        ?              ?        
1 1 1 15  13 1  o 196.0711 14.07384  120.2845       16.50337  120.2845       16.50337  0.000000       0.000000  196.0711 14.07384 ?        ?        ?              ?        
1 1 1 15  13 2  o 130.9128 9.352966  52.73593       7.218066  57.04975       11.36416  49.81873       9.345224  135.0038 14.07489 126.8218 12.32110 8.181999       18.70593 
1 1 1 15  13 3  o 37.44464 10.56820  0.7269286E-01  4.356791  -11.89070      7.402615  6.412813       5.388982  28.41883 13.80581 46.47046 16.00458 -18.05164      21.13639 
1 1 1 15  13 4  o 52.62008 11.00498  7.913588       3.660367  5.220999       4.516786  13.06506       6.247555  42.33334 14.64815 62.90683 16.42772 -20.57349      22.00996 
1 1 1 15  13 5  o 51.60416 10.38122  7.387247       3.489470  3.618972       4.389301  13.85930       5.752349  38.14588 14.27355 65.06245 15.07797 -26.91657      20.76245 
1 1 1 15  13 6  o 94.89575 8.618140  27.54757       4.787861  26.06533       6.106023  29.91376       7.714792  91.92408 11.10664 97.86743 13.18074 -5.943352      17.23628 
1 1 1 15  13 7  o 56.90882 11.78683  10.54778       4.239005  9.836525       5.615054  11.49032       6.463878  54.85447 16.07726 58.96318 17.24063 -4.108704      23.57366 
1 1 1 15  13 8  o 143.5170 8.372696  62.38162       7.096394  51.92268       9.270519  77.18331       11.02849  129.2735 11.99080 157.7606 11.68883 -28.48709      16.74539 
1 1 1 15  13 9  o 188.6096 12.38711  110.9598       13.97269  110.9598       13.97269  0.000000       0.000000  188.6096 12.38711 ?        ?        ?              ?        
1 1 1 15  13 10 o 50.03787 11.43904  6.673655       4.327546  13.36285       6.454509  1.211098       5.832761  63.16098 16.79613 36.91476 15.53374 26.24621       22.87809 
1 1 1 15  13 11 o 135.8768 11.47384  57.02497       8.972301  69.66250       15.39771  50.52797       11.04032  145.8374 17.65392 125.9161 14.66068 19.92126       22.94768 
1 1 1 15  13 12 o 56.43329 16.04645  10.62826       5.672524  10.62826       5.672524  0.000000       0.000000  56.43329 16.04645 ?        ?        ?              ?        
1 1 1 15  13 13 o 42.64159 12.23455  3.591400       4.783930  4.772205       5.877674  1.273953       8.234197  43.04611 16.42426 42.23708 18.13783 0.8090286      24.46911 
1 1 1 15  13 14 o 62.38988 12.42986  13.56796       4.667828  14.12683       5.617771  12.32169       8.389099  64.92989 14.79648 59.84989 19.97675 5.079998       24.85973 
1 1 1 15  13 15 o 49.81049 12.09493  6.500747       3.891723  4.568085       4.470769  12.54568       7.906786  39.86525 14.49391 59.75573 19.36687 -19.89049      24.18986 
1 1 1 15  13 16 o 97.27554 9.713593  28.11992       5.369176  22.25160       6.476198  41.02093       9.602301  82.89749 13.06268 111.6536 14.37991 -28.75611      19.42719 
1 1 1 15  13 17 o 102.1060 14.48713  39.73322       8.200623  35.87000       13.91712  41.78804       10.14988  93.03062 24.62729 111.1815 15.26448 -18.15087      28.97426 
1 1 1 15  13 18 o 42.61944 12.70352  3.630736       5.595716  5.612202       7.686198  1.396181       8.162323  45.07438 18.28385 40.16451 17.64137 4.909866       25.40703 
1 1 1 15  13 19 o 78.21258 12.18840  23.40597       5.528248  20.56444       8.356267  25.61761       7.372136  71.84126 19.11414 84.58390 15.12872 -12.74265      24.37680 
1 1 1 15  13 20 o 37.41634 11.87915  -0.6430418     5.676812  5.635859       8.451460  -5.804778      7.662806  43.79986 18.57881 31.03281 14.80827 12.76706       23.75830 
1 1 1 15  13 21 o 76.16404 19.05211  24.85773       8.656505  0.000000       0.000000  24.85773       8.656505  ?        ?        76.16404 19.05211 ?              ?        
1 1 1 15  14 0  o 48.66848 12.10310  7.121062       4.308950  5.645050       7.299777  7.910389       5.338179  47.51204 18.26171 49.82492 15.88867 -2.312881      24.20620 
1 1 1 15  14 1  o 106.1582 9.963154  35.64202       6.175535  35.13160       9.791871  35.97914       7.957721  104.8945 15.60870 107.4218 12.38653 -2.527351      19.92631 
1 1 1 15  14 2  o 73.61401 12.27571  17.91512       5.210836  19.47427       8.404645  16.94156       6.641343  75.69805 18.67916 71.52998 15.93304 4.168068       24.55143 
1 1 1 15  14 3  o 99.87328 11.01718  33.30119       6.136408  27.13043       9.516121  37.69360       8.028640  89.77166 18.34412 109.9749 12.20681 -20.20325      22.03435 
1 1 1 15  14 4  o 132.9056 8.140551  54.58009       6.435195  52.52105       8.598348  57.20215       9.702921  130.2667 11.03660 135.5445 11.96945 -5.277863      16.28110 
1 1 1 15  14 5  o 32.39805 9.922714  -0.2802008     3.586825  1.579392       4.507760  -3.489534      5.921875  33.92308 13.90932 30.87302 14.15527 3.050060       19.84543 
1 1 1 15  14 6  o 133.3457 8.538788  55.01707       6.601265  38.71568       8.885662  75.09608       9.861626  110.8252 13.40617 155.8662 10.57914 -45.04094      17.07758 
1 1 1 15  14 7  o 58.84460 10.89900  11.67812       4.517720  19.10723       6.063056  2.404804       6.773929  76.75238 13.71165 40.93681 16.94532 35.81557       21.79801 
1 1 1 15  14 8  o 59.49187 11.57306  12.35958       4.934729  2.308313       7.841741  18.94964       6.349607  42.97487 18.04374 76.00888 14.49712 -33.03401      23.14613 
1 1 1 15  14 9  o 91.59198 11.56761  27.53836       6.094384  28.72077       9.555958  26.72772       7.912347  91.85719 18.03835 91.32676 14.48642 0.5304337      23.13522 
1 1 1 15  14 10 o 134.5727 13.26662  57.61566       10.67735  57.61566       10.67735  0.000000       0.000000  134.5727 13.26662 ?        ?        ?              ?        
1 1 1 15  14 11 o 175.5231 9.053862  95.82397       9.379542  78.04025       12.33282  120.2232       14.44570  156.3127 13.19234 194.7336 12.40370 -38.42091      18.10772 
1 1 1 15  14 12 o 37.99876 11.83785  -4.879766      6.274477  -26.07648      11.04071  5.231853       7.625587  29.83423 14.91326 46.16330 18.38841 -16.32907      23.67570 
1 1 1 15  14 13 o 70.14572 11.49390  15.02266       4.258801  12.60676       4.911455  22.34401       8.549985  61.21577 13.75113 79.07568 18.42132 -17.85990      22.98779 
1 1 1 15  14 14 o 46.19952 12.07282  6.751179       4.344136  7.884264       5.164557  4.010163       8.032629  48.21947 15.65424 44.17955 18.38359 4.039921       24.14563 
1 1 1 15  14 15 o 112.2081 9.630508  40.88785       6.329861  37.18595       8.045856  46.90053       10.25401  106.4926 12.63300 117.9236 14.53940 -11.43099      19.26102 
1 1 1 15  14 16 f 55.07485 11.29033  7.682873       3.928552  3.065492       4.570804  20.73764       7.685627  35.63612 14.22348 74.51359 17.53794 -38.87747      22.58067 
1 1 1 15  14 17 o 83.82790 10.82313  23.37862       4.936071  20.26226       5.867116  30.92758       9.131557  77.37641 12.67856 90.27939 17.54466 -12.90298      21.64627 
1 1 1 15  14 18 o 45.86262 12.20393  7.489289       4.182224  7.121292       4.839285  8.575151       8.312777  44.08240 15.16726 47.64284 19.12322 -3.560436      24.40786 
1 1 1 15  14 19 o 75.79353 14.23930  25.55140       6.580093  29.05437       9.657782  22.51647       8.989437  81.22336 20.01170 70.36371 20.26233 10.85965       28.47859 
1 1 1 15  15 0  o 126.6190 9.769358  51.41894       7.227086  49.09704       11.32317  53.01500       9.387975  123.2783 15.35801 129.9596 12.07862 -6.681297      19.53872 
1 1 1 15  15 1  o 52.12041 13.29813  8.346893       5.291687  7.548688       8.152320  8.928075       6.956327  51.41566 19.40866 52.82516 18.18419 -1.409500      26.59625 
1 1 1 15  15 2  o 100.6493 10.48880  31.47663       6.196296  39.07709       9.998399  26.73740       7.895221  109.9925 15.19921 91.30601 14.45835 18.68652       20.97760 
1 1 1 15  15 3  o 195.2434 9.702670  120.6673       11.26331  129.9091       17.07403  113.5470       14.98675  201.4031 14.17502 189.0837 13.25278 12.31941       19.40534 
1 1 1 15  15 4  o 110.7856 10.45967  39.96199       6.711151  37.93359       10.72155  41.26875       8.605547  107.3334 16.70231 114.2377 12.59571 -6.904381      20.91935 
1 1 1 15  15 5  o 67.96999 11.55815  16.02002       4.685822  18.86550       6.338809  12.59161       6.957876  75.45306 14.57464 60.48693 17.94278 14.96612       23.11630 
1 1 1 15  15 6  o 51.47488 12.74564  8.488657       4.817674  8.430667       7.334044  8.532674       6.389617  51.73215 18.59862 51.21761 17.43262 0.5145454      25.49127 
1 1 1 15  15 7  o 137.3304 12.12903  59.80431       9.961830  59.80431       9.961830  0.000000       0.000000  137.3304 12.12903 ?        ?        ?              ?        
1 1 1 15  15 8  o 44.99275 15.66199  6.350529       5.167382  6.350529       5.167382  0.000000       0.000000  44.99275 15.66199 ?        ?        ?              ?        
1 1 1 15  15 9  o 34.65872 11.04690  -1.764207      4.792495  -1.649479      6.338934  -1.917283      7.322105  33.56387 15.09252 35.75357 16.13542 -2.189697      22.09380 
1 1 1 15  15 10 o 53.91475 13.28346  10.03924       5.374961  7.221048       8.031429  12.32540       7.233691  49.23133 19.09073 58.59817 18.47554 -9.366837      26.56693 
1 1 1 15  15 11 o 50.71441 11.86751  8.243554       5.078120  14.84920       6.515840  -1.975607      8.104390  64.41864 16.75457 37.01018 16.81177 27.40846       23.73503 
1 1 1 15  15 12 o 38.02480 11.41684  2.034069       4.576492  3.992182       5.754181  -1.336815      7.549819  39.90710 15.94842 36.14251 16.34090 3.764587       22.83368 
1 1 1 15  15 13 o 38.72639 11.19006  2.060894       4.208860  -1.468710      5.411946  7.462801       6.695207  30.46799 13.79979 46.98479 17.61918 -16.51680      22.38012 
1 1 1 15  15 14 o 95.23626 9.957237  31.17191       5.497992  30.45207       6.971886  32.35582       8.941084  95.39761 12.21987 95.07491 15.72454 0.3227081      19.91447 
1 1 1 15  15 15 o 97.96674 13.95277  42.47392       7.562606  29.15900       12.81509  49.58871       9.367706  76.09870 24.65506 119.8348 13.07086 -43.73608      27.90554 
1 1 1 15  15 16 o 84.41367 9.495210  24.46724       4.677454  21.77654       5.893182  29.04809       7.689367  79.28469 12.42837 89.54263 14.35868 -10.25794      18.99042 
1 1 1 15  15 17 o 57.48811 12.00040  13.71960       4.414239  12.49609       6.073286  15.08981       6.427081  54.77367 16.87448 60.20254 17.06724 -5.428871      24.00080 
1 1 1 15  16 0  o 34.00130 10.55559  -0.5695884E-01 4.046882  -3.968924      7.323555  1.662635       4.855538  33.61125 15.53011 34.39136 14.30027 -0.7801056     21.11119 
1 1 1 15  16 1  o 90.87801 12.10398  31.92014       6.018764  17.69398       9.733223  40.72802       7.658586  68.49071 21.40565 113.2653 11.30590 -44.77461      24.20796 
1 1 1 15  16 2  o 33.45723 14.13192  1.153547       4.856924  0.000000       0.000000  1.153547       4.856924  ?        ?        33.45723 14.13192 ?              ?        
1 1 1 15  16 3  o 100.6433 13.12925  32.91415       7.902623  0.000000       0.000000  32.91415       7.902623  ?        ?        100.6433 13.12925 ?              ?        
1 1 1 15  16 4  o 106.6403 13.24911  37.10749       8.449955  0.000000       0.000000  37.10749       8.449955  ?        ?        106.6403 13.24911 ?              ?        
1 1 1 15  16 5  o 42.69285 17.89423  3.405812       7.690576  3.405812       7.690576  0.000000       0.000000  42.69285 17.89423 ?        ?        ?              ?        
1 1 1 15  16 6  o 111.2201 9.559704  41.20734       6.277307  46.58159       8.706516  35.38931       9.058867  119.8581 12.14593 102.5820 14.76578 17.27608       19.11941 
1 1 1 15  16 7  o 64.43072 11.55378  14.52409       4.642467  8.986250       6.228745  21.44529       6.963392  50.55714 17.21175 78.30430 15.41800 -27.74716      23.10756 
1 1 1 15  16 8  o 34.49900 10.37856  0.2926432      4.014195  -4.202331      5.779010  4.483473       5.580073  28.61466 13.41217 40.38333 15.84207 -11.76867      20.75711 
1 1 1 15  16 9  o 76.35262 11.10024  20.94169       4.893310  21.06190       6.743468  20.80800       7.111566  77.00301 15.18259 75.70223 16.19722 1.300774       22.20047 
1 1 1 15  16 10 o 54.53078 10.58279  9.851277       4.191156  2.127287       5.672913  19.13402       6.219040  35.84882 15.21466 73.21275 14.71379 -37.36393      21.16557 
1 1 1 15  16 11 o 46.30733 12.22851  5.451951       4.836500  14.46226       7.877068  -0.3485690E-03 6.127519  59.10334 19.34004 33.51131 14.97027 25.59203       24.45703 
1 1 1 15  16 12 o 46.87056 11.71999  8.253001       4.090985  7.240162       5.507760  9.499468       6.110058  44.43101 16.09743 49.31011 17.03835 -4.879101      23.43998 
1 1 1 15  16 13 o 72.91076 14.31622  19.62713       6.019807  19.62713       6.019807  0.000000       0.000000  72.91076 14.31622 ?        ?        ?              ?        
1 1 1 15  16 14 o 32.63886 10.22452  0.5714698E-01  4.083230  4.092588       5.972308  -3.484809      5.595235  37.77142 15.79561 27.50630 12.98701 10.26512       20.44905 
1 1 1 15  17 0  o 37.27938 10.96956  2.857315       4.075726  -0.8470569     7.228479  4.583926       4.934997  35.34056 15.98283 39.21819 15.02911 -3.877628      21.93912 
1 1 1 15  17 1  o 58.39391 16.69210  12.80985       6.121469  0.000000       0.000000  12.80985       6.121469  ?        ?        58.39391 16.69210 ?              ?        
1 1 1 15  17 2  o 54.52885 16.97998  11.24184       6.130846  0.000000       0.000000  11.24184       6.130846  ?        ?        54.52885 16.97998 ?              ?        
1 1 1 15  17 3  o 52.44511 20.64265  10.56152       9.504012  10.56152       9.504012  0.000000       0.000000  52.44511 20.64265 ?        ?        ?              ?        
1 1 1 15  17 4  o 44.11021 11.87228  6.617416       4.476759  2.676234       7.805731  8.549195       5.464860  40.06072 17.43125 48.15971 16.12316 -8.098984      23.74457 
1 1 1 15  17 5  o 40.45451 11.26945  4.549814       4.437206  -2.713660      7.772212  8.061956       5.404537  34.10487 15.84213 46.80416 16.03212 -12.69928      22.53890 
1 1 1 15  17 6  o 49.76225 11.67680  8.823257       4.315174  14.24300       6.439569  4.406128       5.813498  60.21017 17.08883 39.31434 15.91735 20.89583       23.35359 
1 1 1 15  17 7  o 36.66521 10.83712  2.729355       4.089800  5.464957       5.787324  0.3114065E-03  5.780383  40.94226 16.11049 32.38815 14.49912 8.554108       21.67423 
1 1 1 15  17 8  o 55.68545 11.12548  11.73290       3.822024  10.03862       4.940230  14.25892       6.032147  51.23455 15.09849 60.13634 16.34443 -8.901791      22.25096 
1 1 1 15  17 9  o 57.15142 13.14137  12.69194       4.927660  20.17360       8.737338  9.202293       5.967205  66.47095 20.19553 47.83189 16.82032 18.63906       26.28274 
1 1 1 15  17 10 o 42.13771 11.66778  2.981567       4.333132  14.64720       7.921430  -1.999542      5.176217  56.32935 19.40383 27.94607 12.96300 28.38328       23.33555 
1 1 1 15  18 0  o 52.75137 19.30765  12.70734       7.952663  12.70734       7.952663  0.000000       0.000000  52.75137 19.30765 ?        ?        ?              ?        
1 1 1 15  18 1  o 27.69546 12.51763  -0.6029991     4.426014  0.000000       0.000000  -0.6029991     4.426014  ?        ?        27.69546 12.51763 ?              ?        
1 1 1 15  18 2  o 37.08723 11.00184  3.802115       4.183106  0.3332310E-02  7.526648  5.499920       5.031799  34.77976 15.95089 39.39469 15.15687 -4.614929      22.00367 
1 1 1 16  0  0  o 31.41486 17.42532  4.046249       4.818210  0.000000       0.000000  4.046249       4.818210  31.41486 17.42532 31.41486 17.42532 -0.000000      0.000000 
1 1 1 16  0  1  o 411.2816 50.98828  544.3837       120.2323  0.000000       0.000000  544.3837       120.2323  411.2816 50.98828 411.2816 50.98828 -0.000000      0.000000 
1 1 1 16  0  2  o 94.06508 17.88083  29.24413       9.002266  0.000000       0.000000  29.24413       9.002266  94.06508 17.88083 94.06508 17.88083 -0.000000      0.000000 
1 1 1 16  0  3  o 440.0058 54.89965  627.1132       138.3922  0.000000       0.000000  627.1132       138.3922  440.0058 54.89965 440.0058 54.89965 -0.000000      0.000000 
1 1 1 16  0  4  o 61.76740 20.96039  15.10557       8.064363  21.55728       15.84819  12.85135       9.367854  69.60762 33.22317 53.92719 25.56506 -0.000000      0.000000 
1 1 1 16  0  5  o 39.23293 17.92067  0.1467090      9.557774  -2.177383      15.94615  1.449783       11.94026  40.43490 26.48984 38.03096 24.14313 -0.000000      0.000000 
1 1 1 16  0  6  o 105.6019 17.04695  39.53470       9.208525  30.76958       13.49929  47.16299       12.59348  90.00860 28.50849 121.1951 18.69919 -0.000000      0.000000 
1 1 1 16  0  7  o 53.38282 21.07711  9.787994       10.36733  3.336047       13.65255  18.57597       15.93356  42.30294 26.41039 64.46270 32.85528 -0.000000      0.000000 
1 1 1 16  0  8  o 107.3170 22.03462  43.72422       12.13869  46.88319       15.42887  38.59241       19.66513  117.5410 24.96385 97.09295 36.31672 -0.000000      0.000000 
1 1 1 16  0  9  o 608.9319 44.11222  1208.349       126.2070  1190.199       142.6624  1273.692       270.6876  616.9037 39.02550 600.9601 79.12373 -0.000000      0.000000 
1 1 1 16  0  10 o 43.16008 19.92859  -0.7925376E-01 10.50521  -0.5918398     11.94301  1.673405       22.08407  35.88553 23.29866 50.43463 32.33833 -0.000000      0.000000 
1 1 1 16  0  11 o 44.34796 19.92608  3.603071       10.05323  5.417165       11.25734  -3.542025      22.34138  41.64408 25.03360 47.05184 31.00829 -0.000000      0.000000 
1 1 1 16  0  12 f 287.4823 20.79508  251.7140       30.75360  240.9143       35.74210  282.5063       60.35241  279.2728 21.70094 295.6919 35.47973 -0.000000      0.000000 
1 1 1 16  0  13 o 181.3296 23.29366  121.1012       18.41002  133.4614       21.77333  90.10423       34.48040  207.8268 17.81906 154.8324 43.04486 -0.000000      0.000000 
1 1 1 16  0  14 o 292.7336 21.83007  270.0254       32.07783  265.4579       37.18592  283.3091       63.41633  292.7924 21.50254 292.6748 37.99801 -0.000000      0.000000 
1 1 1 16  0  15 o 29.41005 19.97654  -5.422333      10.61405  -5.422333      10.61405  0.000000       0.000000  29.41005 19.97654 29.41005 19.97654 -0.000000      0.000000 
1 1 1 16  0  16 o 386.6544 25.16632  446.5867       49.70332  404.8564       56.70304  584.9987       103.2684  357.7063 26.85328 415.6024 42.57082 -0.000000      0.000000 
1 1 1 16  0  17 o 60.60512 28.06375  16.74224       11.23748  16.74224       11.23748  0.000000       0.000000  60.60512 28.06375 60.60512 28.06375 -0.000000      0.000000 
1 1 1 16  0  18 o 87.60352 26.51766  29.39943       12.12155  29.39943       12.12155  0.000000       0.000000  87.60352 26.51766 87.60352 26.51766 -0.000000      0.000000 
1 1 1 16  0  19 o 211.4044 18.50009  140.5320       22.97816  140.5320       22.97816  0.000000       0.000000  211.4044 18.50009 211.4044 18.50009 -0.000000      0.000000 
1 1 1 16  0  20 o 209.7867 35.75959  156.2224       40.95165  0.000000       0.000000  156.2224       40.95165  209.7867 35.75959 209.7867 35.75959 -0.000000      0.000000 
1 1 1 16  0  21 o 235.2236 38.22662  200.3676       49.51545  0.000000       0.000000  200.3676       49.51545  235.2236 38.22662 235.2236 38.22662 -0.000000      0.000000 
1 1 1 16  0  22 o 39.85180 17.61103  5.189419       6.194731  6.246684       6.461730  -6.816823      21.77510  37.32722 20.36811 42.37637 28.73557 -0.000000      0.000000 
1 1 1 16  0  23 f 95.01276 21.16529  32.70670       8.719452  30.56236       9.614276  42.64438       20.69720  93.96764 19.37372 96.05788 37.63691 -0.000000      0.000000 
1 1 1 16  0  24 o 56.72218 21.47180  7.610557       7.482705  3.638990       8.054173  32.65568       20.22561  33.98634 20.78883 79.45802 37.57629 -0.000000      0.000000 
1 1 1 16  0  25 o 56.31646 20.56339  15.24236       7.882816  16.24734       8.309693  6.207922       24.91483  61.11498 23.82338 51.51794 33.52399 -0.000000      0.000000 
1 1 1 16  0  26 o 39.45406 16.98425  4.589640       8.492632  10.59003       9.182865  -30.88327      22.32733  46.33293 24.59357 32.57520 23.43108 -0.000000      0.000000 
1 1 1 16  0  27 o 55.08009 18.84541  16.01281       7.516103  17.79345       8.029544  3.410164       21.36161  64.86990 22.81245 45.29028 30.00315 -0.000000      0.000000 
1 1 1 16  0  28 o 54.41007 18.96885  16.07836       7.424819  17.39559       7.868245  5.370159       22.43397  63.24084 22.73251 45.57930 30.37272 -0.000000      0.000000 
1 1 1 16  0  29 o 37.95236 16.97214  6.192142       6.657793  7.237601       6.998761  -3.759936      21.59357  37.39286 20.90775 38.51186 26.74098 -0.000000      0.000000 
1 1 1 16  0  30 f 125.1021 21.58458  61.38255       10.82573  56.04994       11.89833  87.02339       26.09048  126.2452 16.54637 123.9591 39.87222 -0.000000      0.000000 
1 1 1 16  1  0  o 406.3769 39.45066  513.8572       95.88033  0.000000       0.000000  513.8572       95.88033  ?        ?        406.3769 39.45066 ?              ?        
1 1 1 16  1  1  o 324.5366 26.32935  326.4199       51.10318  325.4463       72.29441  327.3922       72.24725  324.0315 37.30536 325.0417 37.16515 -1.010254      52.65869 
1 1 1 16  1  2  o 309.5234 24.94084  295.9975       46.16857  297.6937       65.45357  294.3180       65.13205  310.4099 35.25750 308.6370 35.28584 1.772919       49.88168 
1 1 1 16  1  3  o 205.0419 15.94192  126.7052       19.48560  141.2403       28.78275  114.4072       26.47524  215.8636 22.29496 194.2203 22.79286 21.64325       31.88385 
1 1 1 16  1  4  o 73.46808 13.37275  16.40512       5.063644  16.76268       11.32123  16.31570       5.661504  74.41816 23.05775 72.51800 13.55219 1.900162       26.74550 
1 1 1 16  1  5  o 302.5850 16.69899  285.2748       28.19866  258.4378       48.38456  299.0790       34.70119  290.5515 27.84437 314.6185 18.44225 -24.06702      33.39799 
1 1 1 16  1  6  o 292.9585 14.65022  245.4441       24.66694  315.8362       42.72845  210.2581       30.20926  322.3610 22.16299 263.5560 19.16553 58.80502       29.30044 
1 1 1 16  1  7  o 467.4647 18.72192  551.4187       4.785324  804.1826       113.1074  550.9655       4.789613  505.7133 37.39732 429.2162 1.865855 76.49704       37.44384 
1 1 1 16  1  8  o 203.7983 11.11309  123.7820       13.16585  132.4797       21.60291  118.6424       16.60624  209.2057 17.26602 198.3908 13.99598 10.81494       22.22618 
1 1 1 16  1  9  o 380.4073 15.27871  444.1978       34.58203  407.6525       49.97393  477.7791       47.90444  364.8232 22.90418 395.9913 20.22758 -31.16812      30.55742 
1 1 1 16  1  10 o 183.3529 10.02693  101.8310       10.24062  100.8717       18.09348  102.2831       12.42166  182.3669 16.58937 184.3390 11.26720 -1.972168      20.05385 
1 1 1 16  1  11 o 191.9973 11.25712  113.4198       12.74048  96.74515       18.63981  128.0405       17.45410  178.2787 17.48219 205.7160 14.18676 -27.43724      22.51424 
1 1 1 16  1  12 o 113.9008 17.70737  36.16215       10.89866  27.70819       12.77125  58.81730       20.90676  92.85368 23.09399 134.9479 26.84906 -42.09419      35.41475 
1 1 1 16  1  13 o 250.6066 11.57238  190.9829       17.28744  213.9675       25.17075  170.4605       23.78439  264.9774 15.88331 236.2357 16.83449 28.74171       23.14475 
1 1 1 16  1  14 o 96.58151 14.44597  29.67218       8.044992  27.55873       10.74860  32.36428       12.13111  92.73725 19.97025 100.4258 20.87900 -7.688530      28.89193 
1 1 1 16  1  15 o 228.8539 11.27629  160.5134       15.39921  175.6961       22.15546  146.3238       21.41875  239.4838 15.46886 218.2240 16.41139 21.25977       22.55259 
1 1 1 16  1  16 o 189.3325 9.650012  107.5818       10.72837  99.74938       13.72337  119.8919       17.20448  180.9124 12.68370 197.7526 14.54698 -16.84021      19.30002 
1 1 1 16  1  17 o 164.7513 18.15428  85.27563       15.51261  80.33389       18.06299  99.16307       30.28032  160.0254 18.87358 169.4771 31.01772 -9.451721      36.30855 
1 1 1 16  1  18 f 183.2637 11.58516  108.2392       12.04463  91.02864       19.43886  118.9644       15.34533  169.6696 19.15668 196.8577 13.03400 -27.18802      23.17031 
1 1 1 16  1  19 o 169.0316 15.00958  88.82059       15.17339  88.82059       15.17339  0.000000       0.000000  169.0316 15.00958 ?        ?        ?              ?        
1 1 1 16  1  20 o 100.8219 23.59240  37.70251       16.57444  34.47572       22.98574  41.19750       23.92188  97.00549 33.06371 104.6384 33.66299 -7.632912      47.18480 
1 1 1 16  1  21 o 188.8463 14.17977  108.9377       12.60584  128.3414       29.41071  104.5708       13.95242  193.9167 25.35969 183.7760 12.69446 10.14070       28.35954 
1 1 1 16  1  22 o 150.6183 14.13936  71.76776       10.25808  79.07063       22.81360  69.91705       11.48456  151.2988 25.21227 149.9377 12.80729 1.361084       28.27871 
1 1 1 16  1  23 o 58.97582 12.52386  10.96501       5.231149  17.52702       7.371770  4.308908       7.424436  72.39916 17.26745 45.55248 18.14453 26.84668       25.04773 
1 1 1 16  1  24 o 52.84000 12.41723  7.958107       4.975321  13.98389       7.205101  2.466098       6.878583  64.31592 18.01404 41.36409 17.09516 22.95183       24.83446 
1 1 1 16  1  25 o 100.1476 11.63052  32.21350       6.732691  40.09114       10.45679  26.63536       8.799235  111.3144 15.70728 88.98080 17.15684 22.33363       23.26103 
1 1 1 16  1  26 f 64.93488 12.49141  14.60787       5.599549  5.421027       8.105621  22.99463       7.744625  47.45652 18.94110 82.41325 16.29036 -34.95674      24.98282 
1 1 1 16  1  27 o 80.88749 33.93330  33.34657       27.69587  0.000000       0.000000  33.34657       27.69587  ?        ?        80.88749 33.93330 ?              ?        
1 1 1 16  1  28 o 62.71601 12.99781  14.81514       5.267121  17.10696       7.231105  12.22489       7.687495  68.18767 17.60910 57.24436 19.12308 10.94331       25.99562 
1 1 1 16  1  29 o 37.09451 11.40758  1.708226       4.724977  2.005893       6.707711  1.415058       6.656832  37.53463 16.24510 36.65439 16.01962 0.8802338      22.81516 
1 1 1 16  1  30 o 39.14544 11.48637  4.065476       4.499160  1.678100       6.326370  6.508604       6.399813  35.37359 15.53423 42.91729 16.92438 -7.543705      22.97275 
1 1 1 16  2  0  o 313.6825 18.94065  297.0922       35.53297  0.000000       0.000000  297.0922       35.53297  ?        ?        313.6825 18.94065 ?              ?        
1 1 1 16  2  1  o 338.1457 27.03568  355.5555       54.66568  364.2695       77.60836  346.9747       77.01295  342.3697 37.90241 333.9217 38.56318 8.447998       54.07135 
1 1 1 16  2  2  o 314.6228 23.11090  304.9450       43.27309  344.5432       62.03680  267.4197       60.39117  334.9917 30.96486 294.2539 34.31665 40.73776       46.22180 
1 1 1 16  2  3  o 327.2727 21.90829  339.2108       39.85772  359.7052       49.10230  299.6217       68.24537  344.0081 23.86639 310.5372 36.74627 33.47095       43.81659 
1 1 1 16  2  4  o 533.4196 28.61545  911.1158       82.76500  846.6973       149.7238  939.4622       99.31908  513.8724 48.71799 552.9666 30.03222 -39.09418      57.23091 
1 1 1 16  2  5  o 371.6149 14.34847  329.0571       3.737196  520.6540       70.52166  328.5175       3.742455  411.7966 28.63475 331.4331 1.888054 80.36349       28.69693 
1 1 1 16  2  6  o 320.3174 17.17439  321.6913       30.43633  289.7478       52.94435  337.4588       37.19722  306.7608 28.85848 333.8741 18.62865 -27.11328      34.34878 
1 1 1 16  2  7  o 599.0497 33.87761  1238.487       106.9368  992.0751       191.5280  1350.095       128.8993  539.8871 59.31752 658.2122 32.74449 -118.3251      67.75522 
1 1 1 16  2  8  o 217.6757 12.84794  146.1721       15.74163  136.2009       26.79752  151.4258       19.45150  211.3511 21.20038 224.0003 14.51972 -12.64917      25.69588 
1 1 1 16  2  9  o 230.2688 14.40088  172.4459       17.82365  135.0277       31.18865  190.5928       21.71983  209.3532 24.90982 251.1843 14.45831 -41.83110      28.80177 
1 1 1 16  2  10 o 60.16463 15.64404  8.563557       6.297885  9.706903       14.05367  8.276250       7.044867  66.31907 25.37458 54.01020 18.30504 12.30887       31.28808 
1 1 1 16  2  11 o 128.3032 13.19228  54.10387       8.662276  43.93481       15.75139  58.51267       10.37143  117.3843 23.25916 139.2220 12.45616 -21.83775      26.38455 
1 1 1 16  2  12 o 162.5665 10.54285  78.04044       9.986646  89.93591       16.47853  71.13526       12.55496  171.8944 16.02915 153.2385 13.69939 18.65591       21.08570 
1 1 1 16  2  13 o 199.3938 11.23110  117.8949       10.78637  127.1003       24.24084  115.6223       12.04445  202.9732 19.96930 195.8143 10.28481 7.158875       22.46219 
1 1 1 16  2  14 o 133.9466 17.59133  57.07816       13.58803  38.89667       18.30066  79.41605       20.28491  108.2062 28.04777 159.6871 21.24012 -51.48087      35.18267 
1 1 1 16  2  15 o 239.3217 9.654858  175.5668       13.68447  167.5622       20.55938  181.9339       18.33636  234.0310 14.68894 244.6124 12.53396 -10.58145      19.30972 
1 1 1 16  2  16 o 122.1164 11.08364  39.75689       6.922391  58.81858       15.22542  34.78975       7.772160  137.3481 18.53534 106.8847 12.15850 30.46341       22.16727 
1 1 1 16  2  17 o 60.36871 14.81046  8.570785       5.892357  16.87390       11.80739  5.817219       6.799562  72.72492 23.67261 48.01249 17.80470 24.71243       29.62093 
1 1 1 16  2  18 o 72.06613 18.16065  14.68714       8.389599  14.03542       9.339347  17.41140       19.09467  66.23395 21.00481 77.89831 29.63166 -11.66436      36.32130 
1 1 1 16  2  19 o 93.63318 12.31943  28.35811       6.625557  28.89453       9.793358  27.90537       8.997107  94.22930 18.03494 93.03706 16.78732 1.192238       24.63885 
1 1 1 16  2  20 o 125.1406 13.84787  48.51143       9.030167  56.93021       17.56881  45.48878       10.52716  129.5055 23.55093 120.7756 14.57423 8.729897       27.69575 
1 1 1 16  2  21 o 78.92075 16.24816  19.33914       7.010799  25.55201       15.39097  17.71250       7.875278  84.88702 26.96929 72.95447 18.12922 11.93256       32.49633 
1 1 1 16  2  22 o 54.40575 12.84416  8.820205       6.238417  -17.25592      13.53815  15.84986       7.029181  39.76864 19.16086 69.04285 17.10996 -29.27421      25.68831 
1 1 1 16  2  23 o 118.6596 9.991564  44.31946       7.080724  45.90181       10.34813  42.92635       9.709650  120.5499 14.35319 116.7693 13.90364 3.780647       19.98313 
1 1 1 16  2  24 o 66.42937 12.53920  14.88421       5.279916  9.581710       7.429651  20.29449       7.504774  54.87680 18.79732 77.98195 16.60080 -23.10515      25.07839 
1 1 1 16  2  25 o 126.5157 9.853916  51.20127       7.291851  64.73892       10.54448  38.79396       10.09469  143.4853 12.28772 109.5460 15.40813 33.93932       19.70783 
1 1 1 16  2  26 o 36.58167 11.38414  -1.489564      5.111073  -8.006521      8.054288  2.903974       6.613204  32.34095 15.36139 40.82240 16.80542 -8.481449      22.76828 
1 1 1 16  2  27 o 35.82429 11.05975  -2.229040      4.880570  -8.980561      6.893625  4.556057       6.910744  28.20275 13.60968 43.44583 17.43701 -15.24308      22.11950 
1 1 1 16  2  28 o 63.57533 13.12221  16.16079       6.165529  4.955295       9.894942  23.27248       7.882867  46.97811 20.02024 80.17255 16.96938 -33.19444      26.24442 
1 1 1 16  2  29 o 41.50711 12.19178  4.518451       5.006759  3.348499       7.265539  5.576441       6.909149  40.07638 17.11897 42.93783 17.36372 -2.861450      24.38356 
1 1 1 16  2  30 o 39.48033 14.28786  -4.785789      6.301094  -5.164944      6.447211  3.295750       29.76531  28.37503 13.55193 50.58563 25.15785 -22.21060      28.57573 
1 1 1 16  3  0  f 135.3267 10.90572  54.73371       8.662035  41.44555       11.71158  70.78102       12.87016  117.2470 16.70196 153.4065 14.02794 -36.15949      21.81143 
1 1 1 16  3  1  o 377.0173 26.73699  439.4162       56.99668  431.5539       69.84921  455.0830       98.60038  374.4845 31.18756 379.5501 43.43734 -5.065552      53.47398 
1 1 1 16  3  2  o 119.8787 9.904081  43.12234       7.083207  41.76083       9.626116  44.72998       10.46011  117.8380 13.65901 121.9194 14.34555 -4.081352      19.80816 
1 1 1 16  3  3  o 435.6826 20.45733  590.3495       49.16435  562.2690       87.29737  603.3931       59.49704  425.6984 34.28885 445.6668 22.32229 -19.96848      40.91466 
1 1 1 16  3  4  o 127.0124 11.66767  54.94823       7.394324  37.18496       13.14459  63.17168       8.943608  108.9407 20.93553 145.0842 10.30734 -36.14348      23.33533 
1 1 1 16  3  5  o 960.9716 55.72466  3374.363       284.2484  3341.577       526.5253  3387.849       337.6847  913.6498 96.35920 1008.293 55.99873 -94.64368      111.4493 
1 1 1 16  3  6  o 126.4792 9.434376  39.20895       6.033916  66.70073       13.78062  32.68816       6.711468  148.6443 15.50152 104.3141 10.75792 44.33018       18.86875 
1 1 1 16  3  7  o 482.7492 22.71278  733.9938       60.04708  712.3162       108.2341  743.6328       72.17274  473.2220 38.24310 492.2764 24.51421 -19.05444      45.42556 
1 1 1 16  3  8  o 73.38437 13.23687  20.07713       5.054529  5.413337       13.45608  22.48607       5.453924  60.28345 24.28324 86.48528 10.54437 -26.20183      26.47375 
1 1 1 16  3  9  o 50.55693 13.39541  6.033159       4.557637  3.911415       11.04527  6.468552       5.003457  53.99660 21.91275 47.11726 15.41362 6.879341       26.79082 
1 1 1 16  3  10 o 301.5693 13.53129  276.9176       24.36206  295.5746       35.73365  260.7141       33.30114  311.0023 19.21178 292.1363 19.06019 18.86600       27.06258 
1 1 1 16  3  11 f 203.5009 9.507820  118.9565       11.03142  146.5420       19.42018  105.8153       13.40389  219.7810 14.77463 187.2209 11.97100 32.56013       19.01564 
1 1 1 16  3  12 o 160.7834 10.37640  77.52364       9.854071  84.95621       15.43924  72.41472       12.80031  167.0611 15.45269 154.5057 13.85255 12.55539       20.75280 
1 1 1 16  3  13 o 268.3980 14.58869  226.9291       21.09147  214.3783       38.83801  232.1788       25.11810  260.8869 24.89191 275.9091 15.22210 -15.02213      29.17738 
1 1 1 16  3  14 o 100.3383 15.64605  33.44773       6.693191  29.38936       18.13331  34.08786       7.201737  94.58694 29.16092 106.0896 11.35058 -11.50266      31.29210 
1 1 1 16  3  15 o 217.5771 11.96484  136.2435       13.91826  169.3204       27.68803  125.0592       16.10030  232.7048 19.89484 202.4495 13.29753 30.25529       23.92967 
1 1 1 16  3  16 o 96.59061 12.14328  29.95009       6.740011  36.03610       9.383794  23.46433       9.687068  108.2792 14.49063 84.90205 19.48996 23.37712       24.28656 
1 1 1 16  3  17 o 276.4287 18.68837  234.9088       23.83503  224.9444       26.22874  282.1465       57.10777  268.9345 16.30740 283.9229 33.63168 -14.98834      37.37675 
1 1 1 16  3  18 o 159.4482 10.35304  76.02155       8.506292  84.37942       17.47219  73.42516       9.738317  163.6336 17.85371 155.2627 10.48746 8.370911       20.70608 
1 1 1 16  3  19 o 331.1196 12.19059  347.5286       24.00739  384.0028       33.75196  310.1786       34.15477  349.8682 16.13052 312.3711 18.28245 37.49710       24.38117 
1 1 1 16  3  20 o 139.7467 9.987318  60.57596       8.327978  66.10387       12.23652  55.80607       11.36661  145.6915 14.04356 133.8020 14.20438 11.88954       19.97464 
1 1 1 16  3  21 o 122.0201 10.37860  46.45184       7.543948  52.50229       11.14852  41.34133       10.24603  129.4091 14.40477 114.6311 14.94538 14.77799       20.75721 
1 1 1 16  3  22 o 152.4977 12.34464  74.70177       9.539995  75.32422       19.44069  74.50433       10.94895  149.9048 21.68453 155.0907 11.80431 -5.185928      24.68928 
1 1 1 16  3  23 o 94.45764 14.68547  37.18017       7.365931  16.58432       15.61737  43.07258       8.353422  71.20683 26.86720 117.7084 11.86617 -46.50161      29.37095 
1 1 1 16  3  24 o 94.97191 11.32760  28.85931       6.073023  42.66500       9.288452  18.55079       8.026244  116.2663 13.35806 73.67754 18.29811 42.58875       22.65521 
1 1 1 16  3  25 o 76.09022 12.38091  20.99283       5.824602  11.37253       9.005300  27.91209       7.637198  58.63702 20.65888 93.54342 13.65131 -34.90640      24.76182 
1 1 1 16  3  26 o 106.1002 9.660469  36.33313       6.124908  38.40364       8.784268  34.37407       8.544559  109.1577 13.45565 103.0426 13.86521 6.115097       19.32094 
1 1 1 16  3  27 o 69.20634 13.70249  17.61730       5.809636  18.94139       9.213398  16.74333       7.485319  70.56416 20.56926 67.84853 18.10907 2.715637       27.40498 
1 1 1 16  3  28 o 72.76231 12.89254  20.09072       5.599668  19.32353       8.149248  20.77697       7.707458  70.80856 18.89323 74.71606 17.54752 -3.907494      25.78507 
1 1 1 16  3  29 o 45.74805 21.33463  1.452763       14.31990  1.452763       14.31990  0.000000       0.000000  45.74805 21.33463 ?        ?        ?              ?        
1 1 1 16  3  30 o 43.41098 12.30618  6.306375       5.023956  10.84562       7.407980  2.440698       6.836297  50.09143 18.58251 36.73054 16.13871 13.36089       24.61235 
1 1 1 16  4  0  o 352.4783 24.75140  387.1360       49.32737  387.2918       60.72779  386.8339       84.56874  354.9405 28.60787 350.0161 40.39946 4.924408       49.50279 
1 1 1 16  4  1  o 73.09908 10.01954  16.58822       4.266706  13.70420       6.137006  19.28649       5.936078  66.10206 15.74811 80.09611 12.39201 -13.99405      20.03909 
1 1 1 16  4  2  o 326.8058 15.12071  321.0398       27.99894  335.7769       48.46557  313.6575       34.30218  331.5665 24.44086 322.0452 17.80978 9.521301       30.24143 
1 1 1 16  4  3  o 435.0282 20.57139  591.2711       49.19219  563.7390       87.84573  603.8488       59.37475  424.8027 34.57699 445.2538 22.29707 -20.45111      41.14277 
1 1 1 16  4  4  o 464.0125 12.17817  537.6880       4.073582  778.2310       73.29881  536.9427       4.079887  504.3005 24.30307 423.7245 1.609972 80.57593       24.35634 
1 1 1 16  4  5  o 78.51344 11.01221  22.68542       4.627996  10.43046       8.257303  28.29822       5.588202  59.93737 19.81047 97.08950 9.623954 -37.15213      22.02443 
1 1 1 16  4  6  o 338.9410 12.21786  349.0107       24.69628  334.8176       35.83031  361.8561       34.08654  332.1569 18.03686 345.7252 16.48563 -13.56827      24.43572 
1 1 1 16  4  7  o 389.0962 26.61557  464.7231       49.79429  451.3171       55.59224  519.1230       111.9861  382.9412 24.27369 395.2513 47.37449 -12.31012      53.23114 
1 1 1 16  4  8  o 43.98919 11.54887  4.995568       3.689018  -3.799600      9.546290  6.539527       3.999729  41.82002 18.68347 46.15835 13.58065 -4.338333      23.09775 
1 1 1 16  4  9  o 192.6397 7.613533  112.4691       8.304202  109.4411       14.15233  114.0591       10.25525  190.4288 12.42650 194.8505 8.800314 -4.421707      15.22707 
1 1 1 16  4  10 o 281.8372 8.946248  230.2564       14.41931  273.3655       25.07955  208.9698       17.62334  300.4149 13.95893 263.2595 11.19329 37.15540       17.89250 
1 1 1 16  4  11 o 372.5477 15.68620  456.0131       32.38847  344.5626       52.70939  523.6216       41.05325  330.8420 26.63919 414.2535 16.57048 -83.41147      31.37240 
1 1 1 16  4  12 o 131.0764 10.66737  49.70608       6.991814  57.33862       15.16894  47.64704       7.878662  136.5036 18.58082 125.6491 10.48447 10.85442       21.33474 
1 1 1 16  4  13 o 162.3256 14.59730  69.89191       10.00126  100.9083       28.21070  65.43325       10.69598  177.7711 26.53423 146.8801 12.17619 30.89101       29.19460 
1 1 1 16  4  14 o 63.12154 14.60538  2.743226       3.470439  30.23449       15.58006  1.307978       3.559878  95.34826 26.41330 30.89483 12.47421 64.45343       29.21076 
1 1 1 16  4  15 o 100.0347 12.50769  31.95915       7.145045  21.94181       9.905039  42.82662       10.31677  81.98637 20.30655 118.0830 14.60866 -36.09660      25.01537 
1 1 1 16  4  16 o 95.51242 12.92561  28.85494       7.218507  24.57650       9.828217  33.86620       10.63667  86.77049 19.42320 104.2543 17.05945 -17.48386      25.85122 
1 1 1 16  4  17 o 62.99435 12.74544  12.80598       4.587798  11.49831       9.542652  13.19909       5.232147  61.73530 21.29531 64.25339 14.01052 -2.518085      25.49088 
1 1 1 16  4  18 o 179.0079 9.052582  98.39788       9.485461  99.87518       15.07544  97.42976       12.20398  179.5995 14.03520 178.4163 11.43722 1.183197       18.10516 
1 1 1 16  4  19 o 113.0542 14.26825  43.47246       8.397288  38.11720       15.43079  45.72565       10.00914  104.7394 24.98373 121.3691 13.78931 -16.62974      28.53650 
1 1 1 16  4  20 o 144.9617 9.740417  65.90770       8.382635  59.05735       12.11264  72.20437       11.61282  137.2525 14.75613 152.6710 12.71847 -15.41855      19.48083 
1 1 1 16  4  21 o 69.77652 13.21166  15.26557       5.730783  23.46031       9.078390  9.836855       7.389077  83.67976 18.62018 55.87328 18.74783 27.80648       26.42333 
1 1 1 16  4  22 o 171.2835 11.70985  95.93313       10.25821  90.20629       20.25783  97.90804       11.89621  164.5792 20.58124 177.9878 11.17563 -13.40860      23.41969 
1 1 1 16  4  23 o 36.83786 11.94940  -2.194082      4.948269  -7.472893      11.33001  -0.9498684     5.500597  40.93338 19.05173 32.74235 14.42858 8.191025       23.89879 
1 1 1 16  4  24 f 230.7331 13.16781  181.7530       15.76365  165.8010       29.98037  187.8483       18.53221  217.2107 23.07859 244.2554 12.68635 -27.04465      26.33562 
1 1 1 16  4  25 f 110.4498 9.482117  39.40019       6.147618  36.37786       9.390652  41.66693       8.132527  105.9097 14.82565 114.9900 11.82549 -9.080292      18.96423 
1 1 1 16  4  26 o 131.3606 9.934128  49.98787       6.979728  71.97951       14.16938  42.94201       8.020278  146.4472 16.17796 116.2740 11.53349 30.17319       19.86826 
1 1 1 16  4  27 o 110.9372 14.13951  41.94851       8.838274  32.14605       10.79355  61.89664       15.39741  92.22337 20.13407 129.6511 19.85754 -37.42771      28.27901 
1 1 1 16  4  28 o 55.32925 13.89232  12.16355       6.579522  17.66336       8.161982  1.957401       11.11867  66.42542 19.35926 44.23307 19.93001 22.19234       27.78464 
1 1 1 16  4  29 o 35.44868 11.11767  0.8934942      4.784914  -2.217838      7.358524  3.172840       6.298289  33.23929 15.43161 37.65806 16.00862 -4.418774      22.23534 
1 1 1 16  5  0  o 417.2451 22.93085  531.9315       57.22129  531.9315       57.22129  0.000000       0.000000  417.2451 22.93085 ?        ?        ?              ?        
1 1 1 16  5  1  o 622.6278 24.03281  1220.343       89.00570  1091.639       126.7816  1345.423       124.9838  588.3370 36.03163 656.9186 31.81235 -68.58160      48.06562 
1 1 1 16  5  2  o 73.70063 9.517768  17.42114       3.974952  12.47773       5.958405  21.38549       5.335841  63.03797 15.82749 84.36329 10.57555 -21.32532      19.03554 
1 1 1 16  5  3  o 436.5668 14.05809  591.5891       35.09706  537.3422       57.33229  624.1027       44.38582  419.0045 22.87886 454.1290 16.34251 -35.12448      28.11618 
1 1 1 16  5  4  o 323.2153 7.397266  306.7307       12.06496  300.6583       13.70274  327.6756       25.44878  316.6962 7.234664 329.7344 12.90495 -13.03821      14.79453 
1 1 1 16  5  5  o 315.8645 12.07343  300.4240       22.16657  312.3203       36.14849  293.2549       28.06175  320.3354 18.86857 311.3936 15.06811 8.941772       24.14686 
1 1 1 16  5  6  o 158.7346 8.319613  78.11969       7.533426  67.76878       12.20915  84.48341       9.573078  149.7952 13.62828 167.6740 9.546399 -17.87875      16.63923 
1 1 1 16  5  7  o 136.0384 8.028630  53.71742       6.360822  64.75698       10.56001  47.43116       7.968639  146.5431 12.04904 125.5337 10.61396 21.00941       16.05726 
1 1 1 16  5  8  o 177.4200 7.806315  94.84735       8.283000  94.21843       11.67551  95.48461       11.75273  176.8278 11.04025 178.0121 11.03934 -1.184311      15.61263 
1 1 1 16  5  9  o 270.7816 8.044139  193.2746       10.74592  174.7497       11.92389  273.3792       24.79532  241.1724 8.266925 300.3907 13.80184 -59.21834      16.08828 
1 1 1 16  5  10 o 169.9831 9.148426  90.86216       8.672664  77.43163       14.62935  98.13997       10.76908  159.4901 15.33716 180.4761 9.977283 -20.98601      18.29685 
1 1 1 16  5  11 o 67.21896 12.71797  15.08015       4.341922  9.273819       11.45053  16.05521       4.692352  61.52495 23.04766 72.91296 10.76068 -11.38800      25.43594 
1 1 1 16  5  12 o 101.5986 19.12342  34.55397       6.501135  24.66458       29.74917  35.04994       6.662160  95.49072 36.82191 107.7064 10.34254 -12.21569      38.24685 
1 1 1 16  5  13 o 286.1720 17.19064  249.2494       20.47776  277.5981       54.98787  244.6848       22.06488  288.9351 31.82147 283.4088 13.01793 5.526306       34.38128 
1 1 1 16  5  14 o 263.7004 18.59838  222.9005       24.96925  220.1280       28.65652  231.6423       50.88503  265.9440 18.01718 261.4569 32.54196 4.487122       37.19675 
1 1 1 16  5  15 o 117.8547 8.996563  39.50756       5.498500  48.67778       11.46768  36.76997       6.265713  125.5252 15.27560 110.1842 9.508342 15.34097       17.99313 
1 1 1 16  5  16 o 195.1287 10.51057  119.2471       11.42247  113.7208       19.91587  121.9560       13.94378  190.4522 17.48505 199.8052 11.66883 -9.353012      21.02115 
1 1 1 16  5  17 o 251.9663 11.18345  203.9757       16.09376  174.6868       25.75351  222.7423       20.61473  234.8599 18.33501 269.0728 12.81037 -34.21294      22.36690 
1 1 1 16  5  18 o 119.3018 9.383078  44.44806       6.072085  42.93307       11.12612  45.09070       7.246377  116.9767 15.90371 121.6269 9.961966 -4.650215      18.76616 
1 1 1 16  5  19 o 277.9408 10.95349  242.9554       18.20463  242.1806       25.94805  243.7064       25.54709  277.3700 15.64224 278.5116 15.33740 -1.141602      21.90697 
1 1 1 16  5  20 o 84.54872 16.41040  21.25754       7.324671  33.11388       16.10855  18.16718       8.224043  95.50017 27.00110 73.59728 18.65865 21.90289       32.82079 
1 1 1 16  5  21 o 118.2121 15.43752  44.37704       10.91404  44.37704       10.91404  0.000000       0.000000  118.2121 15.43752 ?        ?        ?              ?        
1 1 1 16  5  22 o 33.10760 11.34069  -7.660730      4.558266  -5.128232      11.37421  -8.145281      4.975266  42.91898 19.65603 23.29623 11.31749 19.62275       22.68138 
1 1 1 16  5  23 o 94.83873 14.33168  37.66085       6.847092  18.18288       14.97639  42.80814       7.698830  72.20976 26.48575 117.4677 10.95872 -45.25793      28.66337 
1 1 1 16  5  24 f 44.86412 16.42680  5.774837       5.757266  0.000000       0.000000  5.774837       5.757266  ?        ?        44.86412 16.42680 ?              ?        
1 1 1 16  5  25 o 161.5101 12.77687  92.34149       10.32893  80.09351       20.21451  96.66917       12.01596  148.0638 22.82800 174.9564 11.48372 -26.89253      25.55374 
1 1 1 16  5  26 f 51.76237 13.33273  8.186816       5.431906  13.07916       8.390059  4.656360       7.127251  59.72998 19.97769 43.79477 17.66180 15.93521       26.66547 
1 1 1 16  5  27 f 79.46130 10.43379  21.01842       4.641565  26.60336       7.776000  17.92704       5.785259  86.84690 15.54179 72.07571 13.92510 14.77119       20.86758 
1 1 1 16  5  28 o 30.72565 10.25961  -4.672463      4.777410  -2.328656      7.632800  -6.182063      6.125676  34.18177 15.81510 27.26954 13.07367 6.912230       20.51922 
1 1 1 16  5  29 o 95.57759 14.77645  35.23491       6.396537  50.30463       15.99469  32.36592       6.978916  94.42107 26.97876 96.73411 12.06319 -2.313042      29.55290 
1 1 1 16  6  0  o 320.3226 20.19481  325.8259       28.00873  309.7163       69.34618  328.9662       30.61718  310.9885 37.28481 329.6568 15.52948 -18.66830      40.38962 
1 1 1 16  6  1  o 214.1089 9.467790  139.8835       11.97833  124.9568       17.73362  152.4080       16.24405  203.3046 14.58492 224.9132 12.07627 -21.60860      18.93558 
1 1 1 16  6  2  o 202.2148 9.545653  122.7060       11.50857  134.0491       17.09302  113.3001       15.56521  210.7019 13.56451 193.7276 13.43436 16.97423       19.09131 
1 1 1 16  6  3  o 200.3801 9.061179  121.9279       10.78642  111.2739       15.70829  131.4335       14.83752  191.9181 13.68569 208.8422 11.87947 -16.92410      18.12236 
1 1 1 16  6  4  o 218.9774 9.266953  149.0564       11.69978  125.5628       18.28666  165.3382       15.22333  203.6040 15.01765 234.3509 10.86167 -30.74689      18.53391 
1 1 1 16  6  5  o 162.7214 7.810215  79.31183       7.551213  67.46505       10.30032  93.07655       11.10284  149.6071 11.51203 175.8356 10.55798 -26.22847      15.62043 
1 1 1 16  6  6  f 201.4581 9.024527  123.2796       10.58632  119.7068       16.89628  125.5886       13.58294  198.7918 14.21171 204.1243 11.12635 -5.332443      18.04905 
1 1 1 16  6  7  f 110.8892 7.882148  38.12319       4.999588  33.13041       8.056227  41.25045       6.375906  104.6618 12.87056 117.1166 9.102844 -12.45486      15.76430 
1 1 1 16  6  8  o 558.2314 17.00006  976.2300       54.78501  955.0588       89.28749  989.0131       69.38037  550.1868 27.13527 566.2760 20.48623 -16.08917      34.00013 
1 1 1 16  6  9  o 170.7402 8.893286  89.68804       8.755463  82.72921       14.10721  94.04788       11.16629  164.9475 14.30044 176.5329 10.57637 -11.58545      17.78657 
1 1 1 16  6  10 o 113.6374 10.09149  38.97392       6.858401  0.000000       0.000000  38.97392       6.858401  ?        ?        113.6374 10.09149 ?              ?        
1 1 1 16  6  11 o 158.0914 15.47523  80.97889       10.11552  76.68288       25.23200  81.80157       11.04168  151.8431 28.83958 164.3397 11.23431 -12.49658      30.95046 
1 1 1 16  6  12 f 101.9705 10.88109  29.49054       6.165844  47.35304       10.53173  20.17514       7.605527  124.4161 14.15393 79.52485 16.53054 44.89123       21.76218 
1 1 1 16  6  13 o 318.2673 23.82091  335.1947       36.65619  326.8692       41.21020  366.7417       80.21952  321.2191 21.45148 315.3155 42.53912 5.903595       47.64182 
1 1 1 16  6  14 o 71.19508 12.05933  17.50605       4.320343  12.38918       10.04211  18.66825       4.785902  63.96404 21.85394 78.42612 10.20368 -14.46208      24.11866 
1 1 1 16  6  15 o 198.3546 10.10283  121.8190       11.88280  118.6324       17.86250  124.3486       15.91521  195.5758 15.27147 201.1335 13.23067 -5.557724      20.20565 
1 1 1 16  6  16 o 226.9841 10.15482  156.7782       13.35324  171.2129       22.16709  148.5568       16.72916  234.1846 15.82720 219.7836 12.72719 14.40102       20.30964 
1 1 1 16  6  17 o 73.35773 12.55452  17.83235       5.089046  16.75412       9.522289  18.26344       6.021048  71.01094 20.97196 75.70453 13.80729 -4.693588      25.10905 
1 1 1 16  6  18 o 52.02580 12.20383  8.387349       4.030359  6.185309       8.746885  8.980893       4.541166  51.28305 19.91274 52.76855 14.11440 -1.485497      24.40765 
1 1 1 16  6  19 o 97.98357 11.52493  31.18180       6.311460  29.74363       10.33039  32.03837       7.972428  94.48695 18.94049 101.4802 13.13599 -6.993256      23.04987 
1 1 1 16  6  20 o 119.1914 10.73736  45.35835       7.509806  42.71251       11.57214  47.28331       9.870590  115.4380 16.76172 122.9447 13.42415 -7.506721      21.47471 
1 1 1 16  6  21 o 49.82204 14.81350  4.566079       6.203089  -4.158104      16.27775  6.048249       6.709357  52.31889 23.78893 47.32519 17.65916 4.993702       29.62700 
1 1 1 16  6  22 o 50.15681 13.80834  6.530574       5.733467  2.004602       11.20850  8.134542       6.672514  49.05238 21.11492 51.26125 17.80003 -2.208870      27.61668 
1 1 1 16  6  23 o 141.3651 10.26197  61.91233       8.675995  0.000000       0.000000  61.91233       8.675995  ?        ?        141.3651 10.26197 ?              ?        
1 1 1 16  6  24 o 92.19629 16.76503  34.75820       9.081798  23.94494       18.79566  38.05168       10.37306  77.06582 29.37865 107.3268 16.16042 -30.26093      33.53005 
1 1 1 16  6  25 o 66.17293 18.18404  9.888330       7.869046  34.11045       20.24332  5.576725       8.540734  84.85004 30.84266 47.49581 19.27088 37.35423       36.36807 
1 1 1 16  6  26 o 92.69698 11.19436  30.67360       5.845926  24.41567       8.804462  35.60775       7.817955  81.13712 18.54840 104.2568 12.53841 -23.11972      22.38872 
1 1 1 16  6  27 o 65.63372 14.31378  19.04960       6.396024  12.65692       12.59644  21.27036       7.424323  55.87867 23.11707 75.38877 16.88605 -19.51011      28.62756 
1 1 1 16  6  28 o 32.70843 10.30303  -1.776048      4.457042  4.416783       6.165164  -8.556351      6.450963  39.34436 16.21498 26.07250 12.71549 13.27187       20.60605 
1 1 1 16  7  0  o 533.1300 18.34215  890.6847       57.13182  863.1028       90.07286  909.2509       73.89969  523.6886 28.75905 542.5715 22.77400 -18.88287      36.68430 
1 1 1 16  7  1  o 200.9124 12.59625  141.5923       12.27803  89.63798       23.35767  161.4289       14.43287  170.2859 22.93530 231.5389 10.42275 -61.25294      25.19249 
1 1 1 16  7  2  o 96.34450 8.545471  27.56178       4.820165  25.90795       6.137713  30.22327       7.786135  92.70897 11.06977 99.98003 13.02154 -7.271057      17.09094 
1 1 1 16  7  3  o 201.0600 9.754200  123.0389       11.66760  113.9554       16.95583  131.2082       16.07994  193.8181 14.62778 208.3018 12.90759 -14.48366      19.50840 
1 1 1 16  7  4  o 114.4452 8.139890  37.82812       5.449544  30.23834       6.936484  50.06650       8.808194  100.0872 11.58816 128.8032 11.43441 -28.71603      16.27978 
1 1 1 16  7  5  o 181.4087 8.625322  99.40989       9.350686  101.4937       13.54339  97.51174       12.92594  183.1972 12.36125 179.6202 12.03264 3.577011       17.25064 
1 1 1 16  7  6  o 145.4081 8.984762  64.14498       7.795441  68.73476       10.98437  59.48764       11.06491  150.7316 12.18497 140.0847 13.20721 10.64684       17.96952 
1 1 1 16  7  7  f 107.1094 7.796847  33.56306       4.906999  40.93275       7.888535  28.91167       6.267049  116.3653 11.33513 97.85351 10.70879 18.51181       15.59369 
1 1 1 16  7  8  o 183.9934 8.603520  107.9785       8.929978  82.13339       14.11166  125.2406       11.53284  164.1747 14.37227 203.8121 9.461501 -39.63741      17.20704 
1 1 1 16  7  9  o 83.68111 10.74954  21.18437       5.379771  0.000000       0.000000  21.18437       5.379771  ?        ?        83.68111 10.74954 ?              ?        
1 1 1 16  7  10 o 264.1669 17.47750  221.7255       23.10602  220.8631       26.35125  224.5943       48.06050  267.7557 16.45569 260.5780 30.83929 7.177765       34.95499 
1 1 1 16  7  11 o 187.9863 13.61993  102.5361       13.82934  92.91340       16.07743  129.9090       27.11607  173.7219 15.47447 202.2508 22.41765 -28.52890      27.23987 
1 1 1 16  7  12 o 133.1941 8.274117  52.17107       6.230300  59.78235       11.04262  48.61676       7.546073  139.7366 13.21343 126.6516 9.962402 13.08501       16.54823 
1 1 1 16  7  13 o 45.32345 11.69758  5.532902       3.713313  2.377572       8.316671  6.318550       4.149933  45.38941 18.78123 45.25748 13.94988 0.1319237      23.39516 
1 1 1 16  7  14 o 137.8298 9.579515  54.48528       7.289096  69.31957       13.77240  48.71324       8.590938  149.3624 15.41778 126.2971 11.37367 23.06530       19.15903 
1 1 1 16  7  15 o 95.90390 10.14333  25.15968       4.885763  35.15251       10.92723  22.66280       5.462157  105.6177 17.29925 86.19009 10.59645 19.42761       20.28666 
1 1 1 16  7  16 o 103.0249 11.04219  34.51139       5.347001  32.22795       11.36859  35.15999       6.058992  98.55125 19.97251 107.4985 9.424359 -8.947197      22.08438 
1 1 1 16  7  17 o 144.0009 10.05264  64.75909       8.621984  64.07376       12.73378  65.33927       11.71632  143.0061 14.88869 144.9957 13.51108 -1.989578      20.10528 
1 1 1 16  7  18 o 220.5543 10.44957  151.6625       13.71491  165.8482       20.69797  140.5588       18.31205  229.4471 15.08339 211.6616 14.46601 17.78548       20.89914 
1 1 1 16  7  19 o 134.9330 9.611148  55.23112       7.477685  63.80869       12.68168  50.65934       9.258425  142.0849 14.92391 127.7812 12.11502 14.30372       19.22230 
1 1 1 16  7  20 o 253.5131 8.812555  193.6834       12.17598  184.4239       14.36476  217.3144       22.94801  245.1086 9.799262 261.9176 14.64988 -16.80896      17.62511 
1 1 1 16  7  21 o 91.73891 10.79796  26.04814       5.924364  0.000000       0.000000  26.04814       5.924364  ?        ?        91.73891 10.79796 ?              ?        
1 1 1 16  7  22 o 64.57185 16.93514  14.15519       6.620904  0.000000       0.000000  14.15519       6.620904  ?        ?        64.57185 16.93514 ?              ?        
1 1 1 16  7  23 o 52.33183 14.43625  7.996297       6.453909  -16.62957      18.52249  11.39921       6.885400  46.96985 22.57532 57.69382 17.99933 -10.72397      28.87250 
1 1 1 16  7  24 o 46.00983 15.20095  -6.212032      9.635065  0.3340117E-05  16.67246  -9.326982      11.80615  52.74342 24.01810 39.27625 18.63885 13.46717       30.40191 
1 1 1 16  7  25 f 91.38753 12.13720  25.70933       5.757199  40.30636       11.63546  20.97703       6.625024  104.6324 19.30515 78.14269 14.71588 26.48968       24.27439 
1 1 1 16  7  26 o 39.56342 12.58608  0.1511588      6.278234  -2.862217      9.788829  2.256930       8.182945  38.40309 17.81813 40.72375 17.78065 -2.320656      25.17216 
1 1 1 16  7  27 o 32.67011 10.63959  -2.305670      4.358127  2.261273       7.920244  -4.288916      5.219321  39.10156 17.26797 26.23866 12.43465 12.86290       21.27918 
1 1 1 16  7  28 o 46.77408 12.92918  8.800998       5.094329  10.47924       8.457496  7.845382       6.381984  48.89790 19.40082 44.65026 17.09571 4.247639       25.85837 
1 1 1 16  8  0  o 119.2541 8.876835  43.51562       6.261538  47.72553       8.545352  38.63461       9.201291  125.6821 11.36868 112.8260 13.63619 12.85609       17.75367 
1 1 1 16  8  1  o 118.9807 8.055338  42.74407       5.692500  42.48703       7.607211  43.07117       8.581355  118.6455 10.72081 119.3159 12.02572 -0.6703720     16.11068 
1 1 1 16  8  2  o 155.1267 10.62282  74.58540       8.830354  70.33571       16.44103  76.30830       10.46842  151.3065 18.16875 158.9468 11.01242 -7.640350      21.24564 
1 1 1 16  8  3  o 153.4639 8.777284  71.36271       8.053480  73.50230       11.40866  69.23756       11.37012  155.7838 12.24520 151.1440 12.57847 4.639801       17.55457 
1 1 1 16  8  4  o 329.2204 14.45145  330.1465       28.45407  330.1465       28.45407  0.000000       0.000000  329.2204 14.45145 ?        ?        ?              ?        
1 1 1 16  8  5  o 239.7963 8.887777  176.8676       12.56374  148.9894       18.25534  201.9547       17.31736  221.2387 13.79694 258.3539 11.20780 -37.11517      17.77555 
1 1 1 16  8  6  o 366.2183 13.59769  412.9281       29.45363  435.7365       45.60682  396.6086       38.57750  374.0193 20.38869 358.4173 17.99694 15.60199       27.19538 
1 1 1 16  8  7  o 82.92080 11.00231  21.53106       5.289454  16.05294       7.308130  27.55803       7.665493  70.76562 17.39154 95.07598 13.48103 -24.31036      22.00463 
1 1 1 16  8  8  o 218.2354 13.35281  145.3634       17.42786  0.000000       0.000000  145.3634       17.42786  ?        ?        218.2354 13.35281 ?              ?        
1 1 1 16  8  9  o 193.2400 14.33575  114.5500       16.56775  114.5500       16.56775  0.000000       0.000000  193.2400 14.33575 ?        ?        ?              ?        
1 1 1 16  8  10 o 57.97461 10.81788  10.07658       3.803167  14.59114       6.113324  7.226173       4.857614  67.47776 15.47777 48.47145 15.11769 19.00631       21.63576 
1 1 1 16  8  11 o 169.3869 8.425578  88.23743       8.360555  84.21554       13.04257  91.04280       10.89289  165.7022 13.16100 173.0716 10.52377 -7.369370      16.85116 
1 1 1 16  8  12 o 85.68979 9.305593  21.17664       4.498659  30.47411       7.675233  16.31096       5.552396  99.63182 12.88093 71.74776 13.43346 27.88406       18.61119 
1 1 1 16  8  13 o 134.8861 8.464715  54.86883       6.600711  59.23360       10.99544  52.40964       8.253314  138.6404 13.26101 131.1318 10.52383 7.508530       16.92943 
1 1 1 16  8  14 o 106.8295 9.029602  32.26560       5.264832  42.56974       10.21665  28.53994       6.143337  116.9877 14.60233 96.67139 10.62576 20.31629       18.05920 
1 1 1 16  8  15 o 69.68605 12.42299  16.56389       6.040942  3.802611       9.437412  25.42220       7.862874  49.10596 20.12918 90.26614 14.56499 -41.16018      24.84598 
1 1 1 16  8  16 o 131.7227 10.21042  53.52400       7.956129  59.44979       12.40087  49.37837       10.37227  137.5704 15.07235 125.8751 13.77805 11.69527       20.42083 
1 1 1 16  8  17 o 112.2821 10.22931  36.95253       6.486772  47.97116       11.72841  32.09647       7.786056  122.9494 15.95021 101.6147 12.81193 21.33473       20.45861 
1 1 1 16  8  18 o 114.4745 10.45132  40.25241       6.810917  45.28542       11.82667  37.75488       8.331153  118.8547 16.63795 110.0944 12.65301 8.760353       20.90264 
1 1 1 16  8  19 o 162.7927 16.35934  91.30187       12.02541  90.89049       26.72865  91.40629       13.46517  154.8571 29.94334 170.7283 13.18743 -15.87125      32.71868 
1 1 1 16  8  20 o 41.52475 14.22347  5.152888       4.253898  0.000000       0.000000  5.152888       4.253898  ?        ?        41.52475 14.22347 ?              ?        
1 1 1 16  8  21 o 94.59837 16.88829  25.35357       7.785884  49.30333       18.81856  20.40725       8.552179  112.4135 28.07488 76.78323 18.77918 35.63026       33.77657 
1 1 1 16  8  22 o 65.29747 16.17928  3.732405       4.771768  38.83480       18.12249  1.117451       4.946312  96.60954 29.02581 33.98540 14.30309 62.62415       32.35855 
1 1 1 16  8  23 o 101.2421 12.25256  32.78484       7.418806  0.000000       0.000000  32.78484       7.418806  ?        ?        101.2421 12.25256 ?              ?        
1 1 1 16  8  24 o 48.24059 15.08137  2.999624       5.338235  11.00700       17.29018  2.155914       5.612429  59.78966 25.97925 36.69153 15.32544 23.09813       30.16273 
1 1 1 16  8  25 o 47.20224 14.48442  4.457512       7.501879  8.631370       11.63417  1.486979       9.814854  51.91887 21.89778 42.48560 18.96527 9.433273       28.96885 
1 1 1 16  8  26 o 49.82608 12.41340  4.351370       4.588243  21.13448       9.298519  -1.050173      5.275170  69.62019 20.76299 30.03196 13.61131 39.58823       24.82680 
1 1 1 16  8  27 o 44.11505 13.59785  6.352848       6.707625  6.497647       10.18605  6.241982       8.912946  44.63972 19.65479 43.59038 18.79614 1.049343       27.19569 
1 1 1 16  9  0  o 157.6944 9.109420  75.86583       8.565832  70.49482       12.25405  80.99797       11.97848  152.0950 13.47158 163.2939 12.26551 -11.19896      18.21884 
1 1 1 16  9  1  o 45.44478 9.558906  6.082185       3.048221  2.202679       4.382384  9.718291       4.242682  35.46319 13.99862 55.42637 13.02034 -19.96318      19.11781 
1 1 1 16  9  2  o 196.7186 8.884678  117.6390       10.44255  119.0017       15.14273  116.4034       14.41978  197.7406 12.80448 195.6965 12.32052 2.044052       17.76936 
1 1 1 16  9  3  o 166.1701 11.61662  77.70430       9.999110  100.4556       21.07119  71.09199       11.35960  179.4639 19.63205 152.8764 12.42443 26.58754       23.23325 
1 1 1 16  9  4  o 143.9335 8.812767  63.20597       7.567448  65.92008       10.49917  60.27152       10.91703  147.2649 11.92091 140.6022 12.98273 6.662735       17.62553 
1 1 1 16  9  5  o 75.04090 14.14559  17.77552       6.115575  17.77552       6.115575  0.000000       0.000000  75.04090 14.14559 ?        ?        ?              ?        
1 1 1 16  9  6  o 229.6720 14.96689  180.2543       16.04153  143.4720       34.23872  190.5993       18.15776  209.2296 27.36202 250.1143 12.13885 -40.88475      29.93379 
1 1 1 16  9  7  o 123.4472 17.01916  47.36214       12.56509  47.36214       12.56509  0.000000       0.000000  123.4472 17.01916 ?        ?        ?              ?        
1 1 1 16  9  8  o 115.8859 11.10772  40.87364       7.698426  40.87364       7.698426  0.000000       0.000000  115.8859 11.10772 ?        ?        ?              ?        
1 1 1 16  9  9  o 251.0896 11.13279  197.8680       16.46590  179.7696       24.77962  212.1780       22.03403  239.7490 17.28190 262.4301 14.03893 -22.68108      22.26557 
1 1 1 16  9  10 o 150.1212 9.140662  69.46947       8.133306  58.49737       11.40421  80.82705       11.60282  137.7205 13.84587 162.5219 11.93728 -24.80139      18.28132 
1 1 1 16  9  11 o 223.4657 8.000917  154.1866       10.55154  127.4164       15.04715  180.0853       14.80017  203.7208 12.35016 243.2106 10.17508 -39.48988      16.00183 
1 1 1 16  9  12 o 87.73037 9.931581  23.36051       5.005928  18.50467       6.473024  30.58607       7.896076  75.95422 14.78171 99.50652 13.26824 -23.55229      19.86316 
1 1 1 16  9  13 o 278.8130 11.20595  241.4575       18.54775  267.1156       28.41362  222.4060       24.48385  291.1695 16.31678 266.4565 15.36410 24.71304       22.41189 
1 1 1 16  9  14 o 139.1052 9.197778  59.93806       7.622045  53.17617       10.59829  67.18220       10.96970  130.7747 13.55082 147.4357 12.44073 -16.66095      18.39556 
1 1 1 16  9  15 o 118.2656 26.92711  50.26742       18.61872  50.26742       18.61872  0.000000       0.000000  118.2656 26.92711 ?        ?        ?              ?        
1 1 1 16  9  16 o 47.68778 14.86254  2.844759       5.719630  -14.69447      20.21022  4.371834       5.963428  52.38737 24.71855 42.98819 16.50981 9.399178       29.72508 
1 1 1 16  9  17 o 145.4280 19.07648  88.75362       10.31948  58.51951       28.48963  93.31947       11.07130  116.8258 36.64011 174.0302 10.63721 -57.20438      38.15295 
1 1 1 16  9  18 o 185.6059 10.65965  106.3778       11.83262  0.000000       0.000000  106.3778       11.83262  ?        ?        185.6059 10.65965 ?              ?        
1 1 1 16  9  19 o 53.59770 15.74281  2.768995       6.151770  15.35172       16.02273  0.5934834      6.662389  69.18883 26.92710 38.00658 16.31795 31.18225       31.48562 
1 1 1 16  9  20 o 105.8657 15.64237  35.23857       7.316653  47.59307       18.81554  33.03757       7.941698  109.5929 28.45537 102.1384 13.00103 7.454483       31.28474 
1 1 1 16  9  21 o 60.42507 13.54710  13.43776       5.008807  5.126204       13.42717  14.78132       5.398485  54.16233 23.20748 66.68781 13.98244 -12.52548      27.09420 
1 1 1 16  9  22 o 54.38765 14.99021  8.465002       4.779467  6.364703       17.86242  8.626966       4.960329  58.36139 25.84488 50.41390 15.19435 7.947495       29.98042 
1 1 1 16  9  23 f 51.73358 13.90587  7.949915       4.580061  10.24120       12.72790  7.609088       4.908896  56.26562 23.25403 47.20155 15.25592 9.064068       27.81174 
1 1 1 16  9  24 o 49.69758 20.10377  8.171094       9.264983  0.000000       0.000000  8.171094       9.264983  ?        ?        49.69758 20.10377 ?              ?        
1 1 1 16  9  25 o 71.42650 15.45869  19.85018       6.295977  31.44241       13.43704  16.58928       7.126700  78.44051 25.22882 64.41249 17.87153 14.02802       30.91739 
1 1 1 16  9  26 o 69.57420 16.54272  27.19164       8.871305  19.12780       14.05689  32.52929       11.43649  57.43082 24.13809 81.71759 22.62739 -24.28677      33.08544 
1 1 1 16  10 0  o 105.3704 12.08659  36.69636       7.032945  28.09593       11.01105  42.62270       9.140324  92.69821 20.41353 118.0427 12.94721 -25.34447      24.17318 
1 1 1 16  10 1  o 172.9850 10.35866  89.03728       10.18545  102.1368       17.83894  82.70119       12.40657  181.4624 16.43751 164.5076 12.61013 16.95483       20.71731 
1 1 1 16  10 2  o 216.8530 11.67049  152.8327       14.07970  124.0734       23.35817  169.2453       17.64568  198.3801 19.68767 235.3258 12.53783 -36.94574      23.34099 
1 1 1 16  10 3  o 199.2819 12.65301  121.4809       15.08023  0.000000       0.000000  121.4809       15.08023  ?        ?        199.2819 12.65301 ?              ?        
1 1 1 16  10 4  o 70.83356 16.42472  16.18399       6.822688  0.000000       0.000000  16.18399       6.822688  ?        ?        70.83356 16.42472 ?              ?        
1 1 1 16  10 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 16  10 6  o 65.03066 20.44453  13.51011       8.864137  13.51011       8.864137  0.000000       0.000000  65.03066 20.44453 ?        ?        ?              ?        
1 1 1 16  10 7  o 40.35519 11.79233  2.026827       4.448788  0.6904075      7.772887  2.677888       5.425274  41.72414 17.76174 38.98625 15.51632 2.737892       23.58465 
1 1 1 16  10 8  f 181.6641 9.435725  100.9920       10.19420  108.7436       15.43422  94.99355       13.57722  187.6310 13.75415 175.6972 12.92111 11.93378       18.87145 
1 1 1 16  10 9  o 138.3884 9.530435  57.96056       7.776092  66.46788       12.32141  52.32925       10.02463  146.4542 14.06736 130.3227 12.86181 16.13147       19.06087 
1 1 1 16  10 10 o 164.8253 9.430360  83.42912       9.219632  88.74635       14.12710  79.48428       12.16816  169.0991 13.96901 160.5515 12.67255 8.547592       18.86072 
1 1 1 16  10 11 o 165.0177 9.814015  85.69035       9.508394  78.01182       14.47786  91.51434       12.60885  157.7349 15.34724 172.3005 12.23609 -14.56557      19.62803 
1 1 1 16  10 12 o 144.0440 9.931633  65.19730       8.383781  62.09084       13.03264  67.39037       10.95029  140.4366 15.51693 147.6514 12.40058 -7.214752      19.86327 
1 1 1 16  10 13 o 206.1500 9.863234  133.5908       12.01855  110.6162       16.92957  156.9339       17.06482  187.4024 15.10513 224.8976 12.68734 -37.49515      19.72647 
1 1 1 16  10 14 o 71.37915 13.13596  18.26104       5.948465  9.796556       9.660017  23.43109       7.549613  57.82693 21.26221 84.93137 15.43154 -27.10445      26.27193 
1 1 1 16  10 15 o 168.7250 9.873980  88.16022       9.856279  98.88061       15.36756  80.66864       12.84653  176.9684 14.51987 160.4815 13.38488 16.48689       19.74796 
1 1 1 16  10 16 o 125.7436 13.25659  49.62127       9.969291  0.000000       0.000000  49.62127       9.969291  ?        ?        125.7436 13.25659 ?              ?        
1 1 1 16  10 17 o 165.8993 17.85282  90.20522       17.71323  90.20522       17.71323  0.000000       0.000000  165.8993 17.85282 ?        ?        ?              ?        
1 1 1 16  10 18 o 55.36429 23.35886  5.455287       13.24573  5.455287       13.24573  0.000000       0.000000  55.36429 23.35886 ?        ?        ?              ?        
1 1 1 16  10 19 o 94.89063 15.78523  34.34333       8.932159  25.25822       14.77965  39.57101       11.21124  80.55530 26.49795 109.2260 17.16253 -28.67065      31.57046 
1 1 1 16  10 20 o 81.98804 13.44785  27.87628       6.357806  13.20119       12.65674  32.82899       7.352798  62.33058 24.02251 101.6455 12.09534 -39.31492      26.89570 
1 1 1 16  10 21 o 67.36079 16.09781  16.22314       7.740644  24.91995       12.40090  10.67162       9.907841  78.54904 24.09833 56.17253 21.35012 22.37651       32.19561 
1 1 1 16  10 22 o 120.7013 12.85431  55.84674       8.003584  41.04689       13.46172  63.93855       9.953924  101.0894 22.80858 140.3132 11.86177 -39.22378      25.70861 
1 1 1 16  10 23 o 57.17036 15.08126  12.14246       7.736198  2.161155       11.13588  21.45322       10.75532  44.45872 19.99658 69.88200 22.58129 -25.42328      30.16253 
1 1 1 16  10 24 o 71.38940 13.25480  21.84148       5.632059  18.48052       11.19950  22.97915       6.515923  61.67149 22.85425 81.10731 13.43289 -19.43582      26.50961 
1 1 1 16  10 25 o 43.23596 13.16753  6.218919       5.081221  -1.738577      16.96975  7.002631       5.325563  43.49449 21.07677 42.97743 15.78939 0.5170631      26.33505 
1 1 1 16  11 0  f 107.0503 8.473091  34.93668       5.398909  33.47284       7.232372  36.77908       8.113851  104.6184 11.55916 109.4821 12.39189 -4.863686      16.94618 
1 1 1 16  11 1  o 41.34372 11.10371  3.926751       3.807178  4.794439       5.249308  2.963796       5.529977  42.92289 15.69005 39.76455 15.71598 3.158344       22.20743 
1 1 1 16  11 2  o 92.34952 10.44438  26.53119       5.563633  33.10608       8.299397  21.16497       7.497849  103.6216 13.39213 81.07742 16.03095 22.54420       20.88877 
1 1 1 16  11 3  o 74.64127 11.48578  17.04764       5.127266  17.04764       5.127266  0.000000       0.000000  74.64127 11.48578 ?        ?        ?              ?        
1 1 1 16  11 4  o 58.11324 13.35269  10.81728       4.543300  10.81728       4.543300  0.000000       0.000000  58.11324 13.35269 ?        ?        ?              ?        
1 1 1 16  11 5  o 172.5504 8.448903  91.17746       8.701033  88.17908       11.86054  94.67173       12.80376  169.5797 11.69457 175.5210 12.19725 -5.941299      16.89781 
1 1 1 16  11 6  o 56.42472 10.95070  9.799508       3.642358  8.712345       4.451157  12.00285       6.336751  52.10270 13.98972 60.74674 16.85109 -8.644047      21.90140 
1 1 1 16  11 7  o 148.3586 10.64048  67.30710       9.441049  67.30710       9.441049  0.000000       0.000000  148.3586 10.64048 ?        ?        ?              ?        
1 1 1 16  11 8  o 107.1141 8.535939  35.88605       5.297016  37.82860       6.821675  32.93614       8.406359  111.2611 10.25183 102.9670 13.65097 8.294067       17.07188 
1 1 1 16  11 9  o 72.98786 10.73789  19.05487       4.399096  23.37330       5.453484  11.01032       7.443242  87.37619 10.43601 58.59953 18.76962 28.77666       21.47578 
1 1 1 16  11 10 o 90.37796 11.73056  26.22733       6.054565  26.93600       9.684126  25.77256       7.757684  90.02377 18.60213 90.73215 14.29633 -0.7083817     23.46112 
1 1 1 16  11 11 o 111.8258 8.865306  39.98246       5.716988  45.15795       7.516095  32.87741       8.806439  121.3251 10.35846 102.3265 14.39017 18.99858       17.73061 
1 1 1 16  11 12 o 107.4576 8.898993  37.26526       5.462697  42.40552       7.116031  29.88957       8.524056  117.5600 10.12120 97.35513 14.64000 20.20486       17.79799 
1 1 1 16  11 13 o 57.44939 11.35098  10.67737       3.856718  10.43791       4.653363  11.20275       6.892639  56.56807 13.86280 58.33071 17.97782 -1.762638      22.70196 
1 1 1 16  11 14 o 49.87038 11.56780  7.573469       4.204913  11.06545       5.838136  3.809251       6.061438  57.79906 16.22484 41.94169 16.49275 15.85737       23.13561 
1 1 1 16  11 15 o 58.84168 18.76051  11.50455       7.442570  11.50455       7.442570  0.000000       0.000000  58.84168 18.76051 ?        ?        ?              ?        
1 1 1 16  11 16 o 143.3086 18.95186  68.58618       16.24316  68.58618       16.24316  0.000000       0.000000  143.3086 18.95186 ?        ?        ?              ?        
1 1 1 16  11 17 o 87.29855 14.28922  26.96712       7.305018  27.60971       10.01014  26.23504       10.68451  88.97044 19.36255 85.62667 21.01950 3.343773       28.57845 
1 1 1 16  11 18 o 54.76333 15.36369  8.014174       7.642941  11.97602       10.84939  4.111138       10.76857  59.99768 22.44257 49.52897 20.98816 10.46871       30.72738 
1 1 1 16  11 19 o 172.9028 13.48460  109.0394       13.00017  79.23035       19.91819  131.1616       17.15888  145.8444 22.83566 199.9612 14.34818 -54.11681      26.96920 
1 1 1 16  11 20 o 52.33167 15.44752  6.336810       8.140095  12.73783       12.35048  1.420574       10.82369  59.42200 23.48619 45.24133 20.07244 14.18067       30.89505 
1 1 1 16  11 21 o 39.21461 12.41530  0.1095702      5.996446  -10.11357      11.86894  3.613356       6.948458  37.48322 18.02967 40.94599 17.07306 -3.462772      24.83060 
1 1 1 16  11 22 o 47.78557 14.44479  5.601509       7.907417  -3.801006      12.15730  12.49601       10.41038  40.63520 19.17280 54.93594 21.61045 -14.30074      28.88958 
1 1 1 16  11 23 o 45.99122 13.60567  7.541215       6.306248  0.2378086E-03  13.30172  9.727570       7.162326  42.86654 20.17346 49.11591 18.26166 -6.249371      27.21134 
1 1 1 16  11 24 o 74.13228 15.84978  35.19963       10.09645  12.74004       19.49944  43.42663       11.80163  50.37772 23.92072 97.88683 20.80050 -47.50911      31.69955 
1 1 1 16  12 0  o 46.08720 16.21330  6.075554       5.544625  0.000000       0.000000  6.075554       5.544625  ?        ?        46.08720 16.21330 ?              ?        
1 1 1 16  12 1  o 46.41778 14.70163  6.687225       4.576330  6.687225       4.576330  0.000000       0.000000  46.41778 14.70163 ?        ?        ?              ?        
1 1 1 16  12 2  o 81.10622 11.27242  20.19835       5.467862  20.19835       5.467862  0.000000       0.000000  81.10622 11.27242 ?        ?        ?              ?        
1 1 1 16  12 3  o 53.58142 12.70897  8.839777       4.732714  8.393376       7.657773  9.115659       6.020066  53.57104 19.03159 53.59180 16.84845 -0.2075577E-01 25.41794 
1 1 1 16  12 4  o 62.66681 10.46441  13.60461       4.093363  18.17063       5.254342  6.554947       6.528809  76.86054 11.43059 48.47308 17.53161 28.38746       20.92883 
1 1 1 16  12 5  o 131.2590 7.985093  52.46443       6.222287  48.85999       8.218732  57.30487       9.524173  126.1570 10.89299 136.3611 11.67860 -10.20403      15.97019 
1 1 1 16  12 6  o 69.31752 10.40133  15.36695       3.951531  15.39743       4.735759  15.29707       7.169547  70.74023 11.19378 67.89480 17.53424 2.845436       20.80265 
1 1 1 16  12 7  o 99.88812 9.803494  31.13128       5.849623  33.04188       8.509685  29.41968       8.054318  102.7939 13.84204 96.98239 13.88640 5.811470       19.60699 
1 1 1 16  12 8  o 57.98159 12.30462  10.79183       4.134770  10.79183       4.134770  0.000000       0.000000  57.98159 12.30462 ?        ?        ?              ?        
1 1 1 16  12 9  o 77.16782 9.421742  18.60453       3.929229  18.10446       4.725425  19.72494       7.073157  76.77093 10.29195 77.56471 15.78457 -0.7937851     18.84348 
1 1 1 16  12 10 o 135.2517 8.579547  58.15467       6.749532  64.88592       8.949013  49.27363       10.27919  145.2560 10.30136 125.2474 13.72284 20.00860       17.15909 
1 1 1 16  12 11 o 36.98349 10.85576  1.643732       3.842693  1.515956       4.857706  1.857386       6.281474  34.84116 14.38003 39.12582 16.26668 -4.284657      21.71152 
1 1 1 16  12 12 o 78.15166 10.88434  20.00127       4.966633  17.71880       7.229776  22.04105       6.834628  72.69910 16.94198 83.60422 13.66911 -10.90512      21.76868 
1 1 1 16  12 13 o 83.21416 11.47645  21.55114       5.711511  21.55114       5.711511  0.000000       0.000000  83.21416 11.47645 ?        ?        ?              ?        
1 1 1 16  12 14 o 77.80008 12.71894  19.07594       5.918033  19.07594       5.918033  0.000000       0.000000  77.80008 12.71894 ?        ?        ?              ?        
1 1 1 16  12 15 o 78.91705 13.30809  20.27526       5.403694  19.06180       6.128486  24.51446       11.45465  76.20375 13.96167 81.63034 22.66037 -5.426590      26.61618 
1 1 1 16  12 16 f 59.08403 14.25241  12.30153       6.046412  14.12526       7.236582  8.084074       11.00471  63.50172 18.14774 54.66634 21.98145 8.835384       28.50481 
1 1 1 16  12 17 o 124.0623 10.95004  50.83014       8.097013  47.02988       10.91969  55.47173       12.06805  119.0654 15.33481 129.0592 15.63513 -9.993874      21.90009 
1 1 1 16  12 18 o 46.57789 13.93529  2.151422       6.841255  -3.562241      8.889840  10.44942       10.71330  37.28867 17.18753 55.86711 21.93986 -18.57843      27.87057 
1 1 1 16  12 19 o 41.37302 13.36303  -1.349819      7.356890  -1.290468      10.07908  -1.417497      10.76299  40.87536 18.63721 41.87068 19.15561 -0.9953232     26.72607 
1 1 1 16  12 20 o 46.73734 14.28686  4.865179       7.583255  -0.8729271     11.42998  9.376805       10.13509  42.18287 19.45935 51.29182 20.92346 -9.108952      28.57372 
1 1 1 16  12 21 o 40.21217 12.93105  1.076011       6.782024  -2.023223      11.07208  2.937119       8.580013  39.65102 18.57858 40.77333 17.99123 -1.122307      25.86209 
1 1 1 16  12 22 o 53.78828 20.38135  13.46238       9.011600  0.000000       0.000000  13.46238       9.011600  ?        ?        53.78828 20.38135 ?              ?        
1 1 1 16  13 0  o 73.01460 21.09080  18.24269       9.726043  18.24269       9.726043  0.000000       0.000000  73.01460 21.09080 ?        ?        ?              ?        
1 1 1 16  13 1  o 140.5354 10.11841  63.72942       8.115574  55.56285       13.07629  68.84583       10.35016  131.8360 16.58457 149.2348 11.59660 -17.39879      20.23683 
1 1 1 16  13 2  o 88.38087 12.26680  27.81349       5.684181  20.26472       10.44279  30.99167       6.775916  76.56731 21.77225 100.1944 11.30780 -23.62712      24.53359 
1 1 1 16  13 3  o 49.93991 11.05441  7.087560       3.677557  4.431692       4.630033  11.62694       6.053115  40.52732 14.74749 59.35249 16.47154 -18.82516      22.10882 
1 1 1 16  13 4  o 77.67397 9.652977  19.20785       4.229545  19.23619       5.352385  19.16073       6.901693  78.89226 11.34401 76.45567 15.62157 2.436584       19.30595 
1 1 1 16  13 5  o 122.3926 7.847544  43.96916       5.600103  35.02383       7.067424  59.06200       9.180128  106.4941 11.09658 138.2911 11.09963 -31.79693      15.69509 
1 1 1 16  13 6  o 122.6989 9.174339  48.35254       6.526707  57.09256       8.846688  37.91383       9.668245  136.0026 10.87645 109.3951 14.77758 26.60751       18.34868 
1 1 1 16  13 7  o 125.5094 8.401878  48.92968       6.253200  48.69432       8.318339  49.23549       9.482254  125.4715 11.08524 125.5472 12.62868 -0.7571411E-01 16.80376 
1 1 1 16  13 8  o 108.4091 11.24194  39.79728       6.676560  30.87982       10.50458  45.84122       8.648053  95.45988 19.06704 121.3584 11.91523 -25.89851      22.48387 
1 1 1 16  13 9  o 157.0062 9.362720  77.01595       8.723667  64.85251       11.85644  91.37342       12.88146  143.2218 13.84200 170.7907 12.61115 -27.56892      18.72544 
1 1 1 16  13 10 o 145.0514 11.15370  68.35165       8.697540  66.29755       16.07559  69.20180       10.34194  141.0899 19.05130 149.0128 11.60465 -7.922913      22.30740 
1 1 1 16  13 11 o 46.95809 15.50942  6.970284       5.061374  6.970284       5.061374  0.000000       0.000000  46.95809 15.50942 ?        ?        ?              ?        
1 1 1 16  13 12 o 32.77161 13.94539  0.6079754      4.788195  0.6079754      4.788195  0.000000       0.000000  32.77161 13.94539 ?        ?        ?              ?        
1 1 1 16  13 13 o 90.55324 11.92150  27.13923       5.825668  26.39972       6.988698  28.82327       10.54625  91.08272 12.82963 90.02377 20.09700 1.058952       23.84300 
1 1 1 16  13 14 o 46.83583 13.27665  4.551861       4.844149  3.390437       5.486510  8.658800       10.31716  39.21986 15.60542 54.45180 21.48367 -15.23195      26.55330 
1 1 1 16  13 15 o 137.2219 10.44400  63.08807       8.153397  65.50966       10.25691  58.93116       13.43853  143.0974 11.98502 131.3464 17.10753 11.75102       20.88799 
1 1 1 16  13 16 o 48.45896 12.77710  7.278008       4.459177  7.189061       5.073944  7.579789       9.346044  46.31256 15.53564 50.60536 20.28942 -4.292801      25.55420 
1 1 1 16  13 17 o 58.15240 14.04392  12.13200       5.665984  9.642533       7.019532  16.78651       9.598260  51.77108 18.23950 64.53373 21.35995 -12.76265      28.08784 
1 1 1 16  13 18 o 69.46849 13.61419  19.33585       6.372069  28.34253       9.101892  10.67842       8.923681  86.12228 18.23905 52.81470 20.21687 33.30758       27.22838 
1 1 1 16  13 19 o 72.41649 13.53578  21.48118       6.078712  16.24411       8.298406  27.54499       8.929429  61.64803 19.82618 83.18494 18.43344 -21.53691      27.07155 
1 1 1 16  13 20 o 63.45004 16.72679  20.24195       7.887362  27.28907       15.36496  17.72051       9.190709  65.63805 26.11580 61.26202 20.90712 4.376022       33.45359 
1 1 1 16  14 0  o 113.4789 10.75533  41.43415       6.845862  40.09029       11.77766  42.11986       8.413053  110.7532 17.78102 116.2046 12.10553 -5.451462      21.51066 
1 1 1 16  14 1  o 44.04781 12.14618  4.554970       4.609096  1.506496       7.913944  6.119748       5.669935  42.24392 17.95115 45.85171 16.36690 -3.607792      24.29237 
1 1 1 16  14 2  o 63.06680 13.05290  12.03951       5.109994  19.11023       8.835496  8.485768       6.263861  74.42928 19.58420 51.70431 17.26187 22.72496       26.10580 
1 1 1 16  14 3  o 159.0894 8.851063  79.00117       8.403995  75.24664       11.44402  83.39589       12.38133  155.1034 12.33704 163.0755 12.69499 -7.972107      17.70213 
1 1 1 16  14 4  o 40.45259 14.95893  4.366233       4.792974  4.366233       4.792974  0.000000       0.000000  40.45259 14.95893 ?        ?        ?              ?        
1 1 1 16  14 5  o 75.97146 10.19840  18.83132       4.445386  19.53286       5.793294  17.82677       6.932391  78.96710 12.26685 72.97581 16.29583 5.991287       20.39681 
1 1 1 16  14 6  o 51.82769 11.78963  8.692610       4.308637  11.39276       5.826898  5.435184       6.400010  58.31168 16.15303 45.34370 17.17734 12.96798       23.57926 
1 1 1 16  14 7  o 76.17262 12.75789  19.38701       5.623671  22.85600       9.023718  17.18409       7.190893  81.26563 18.92022 71.07961 17.11960 10.18602       25.51579 
1 1 1 16  14 8  o 65.84481 13.31359  14.45116       5.551916  19.82850       8.595947  10.60247       7.272214  75.32844 19.06405 56.36118 18.58948 18.96726       26.62718 
1 1 1 16  14 9  o 92.63214 19.03056  29.88891       10.19020  29.88891       10.19020  0.000000       0.000000  92.63214 19.03056 ?        ?        ?              ?        
1 1 1 16  14 10 o 46.65688 12.23893  4.914219       4.580284  1.484216       5.735847  10.95050       7.609127  36.59449 15.40183 56.71926 19.02497 -20.12477      24.47786 
1 1 1 16  14 11 o 93.47623 12.98996  28.07275       7.261984  28.07275       7.261984  0.000000       0.000000  93.47623 12.98996 ?        ?        ?              ?        
1 1 1 16  14 12 o 46.49432 13.95208  2.727786       6.410697  8.238594       11.14106  0.000000       7.838341  53.99547 21.97168 38.99318 17.20139 15.00229       27.90417 
1 1 1 16  14 13 o 44.95447 12.04718  3.380665       4.572361  -1.062961      5.609212  12.18075       7.893629  32.04867 14.31956 57.86026 19.37752 -25.81159      24.09436 
1 1 1 16  14 14 o 68.86760 12.03234  19.00321       5.272454  23.62440       6.442887  9.634553       9.173659  84.79735 12.70434 52.93786 20.43791 31.85949       24.06467 
1 1 1 16  14 15 o 139.1123 9.696040  64.61299       8.011076  56.75248       10.64004  74.90128       12.17277  129.4397 13.74451 148.7848 13.67995 -19.34503      19.39208 
1 1 1 16  14 16 o 76.70733 11.16722  19.42183       4.555851  16.31666       5.335695  27.77697       8.752348  68.13904 13.57010 85.27562 17.73922 -17.13658      22.33445 
1 1 1 16  14 17 o 42.09918 11.77451  5.339028       4.025529  4.322394       4.739040  7.973417       7.628653  37.63042 14.64447 46.56795 18.44169 -8.937531      23.54903 
1 1 1 16  14 18 o 81.07358 14.20014  27.30573       6.959270  42.16380       11.30022  18.22720       8.833114  99.55946 19.67592 62.58770 20.48009 36.97176       28.40029 
1 1 1 16  15 0  o 134.8343 10.16831  59.90359       7.958883  50.41943       12.09092  67.15510       10.57242  123.7862 16.33206 145.8824 12.11783 -22.09628      20.33662 
1 1 1 16  15 1  o 69.92388 12.51626  15.00089       5.409013  27.15551       8.991723  8.108315       6.771156  89.14414 17.49039 50.70362 17.90846 38.44053       25.03252 
1 1 1 16  15 2  o 49.93896 12.90252  7.293469       4.802457  8.911532       8.297211  6.478304       5.889213  53.51106 19.70087 46.36686 16.66660 7.144196       25.80504 
1 1 1 16  15 3  o 63.87684 10.87690  13.09009       4.593716  22.20004       6.786553  5.386642       6.240710  83.17650 13.64276 44.57718 16.94410 38.59932       21.75379 
1 1 1 16  15 4  o 38.75154 10.35089  2.681982       3.212603  0.5037473      3.897806  7.296279       5.673102  29.66600 12.60202 47.83707 16.42415 -18.17108      20.70178 
1 1 1 16  15 5  o 52.62480 12.91087  6.770645       5.249663  16.16452       8.621206  1.234908       6.618100  66.99833 19.99509 38.25127 16.33887 28.74706       25.82174 
1 1 1 16  15 6  o 49.69436 13.18073  6.841186       5.095606  10.34768       8.707872  5.015205       6.283820  55.73753 20.23350 43.65119 16.89769 12.08633       26.36146 
1 1 1 16  15 7  o 127.9577 12.41176  52.46082       9.498307  52.46082       9.498307  0.000000       0.000000  127.9577 12.41176 ?        ?        ?              ?        
1 1 1 16  15 8  o 86.92056 11.02105  25.10199       5.564840  21.20737       7.341087  30.36309       8.532312  78.21011 16.22641 95.63100 14.91838 -17.42089      22.04211 
1 1 1 16  15 9  o 48.41806 10.87496  7.152446       4.367805  -1.990587      6.740308  13.77110       5.734817  33.94028 15.38398 62.89583 15.37504 -28.95555      21.74991 
1 1 1 16  15 10 o 61.47000 14.00044  14.15808       6.103291  18.84498       8.563226  9.319003       8.701141  70.46185 19.60438 52.47815 19.99294 17.98370       28.00088 
1 1 1 16  15 11 o 66.02063 13.16127  16.11353       5.251399  14.95338       6.527062  18.24285       8.842611  63.92854 16.83797 68.11272 20.23263 -4.184189      26.32255 
1 1 1 16  15 12 o 57.94752 16.89547  12.54734       6.215528  12.54734       6.215528  0.000000       0.000000  57.94752 16.89547 ?        ?        ?              ?        
1 1 1 16  15 13 o 92.31712 10.85441  29.35844       5.756037  24.85303       7.275886  36.89500       9.410335  83.01095 15.21637 101.6233 15.48337 -18.61234      21.70882 
1 1 1 16  15 14 o 38.34524 11.24649  1.240007       4.359927  -3.310269      5.467658  9.185394       7.225036  27.94048 13.08012 48.75000 18.29876 -20.80952      22.49298 
1 1 1 16  15 15 o 30.81564 10.11497  -2.069605      4.207671  -2.765339      5.178026  -0.7171290     7.219506  27.43594 12.80628 34.19534 15.66046 -6.759399      20.22995 
1 1 1 16  15 16 o 80.61400 12.70565  26.76051       5.949049  23.75752       7.956303  30.56822       8.959146  75.39091 17.91111 85.83707 18.02571 -10.44616      25.41130 
1 1 1 16  16 0  o 72.73470 12.46570  19.73216       5.350817  15.94073       8.626847  22.10277       6.821517  64.98318 20.12671 80.48622 14.71362 -15.50304      24.93140 
1 1 1 16  16 1  o 43.74372 12.25664  2.638675       4.698113  10.93858       8.364448  -1.186572      5.678460  55.44329 19.86967 32.04416 14.35610 23.39913       24.51329 
1 1 1 16  16 2  o 69.45940 11.61365  18.98596       5.634385  4.264041       9.020546  28.40412       7.214956  45.73286 19.28491 93.18593 12.94604 -47.45307      23.22731 
1 1 1 16  16 3  o 43.42083 16.58635  5.535102       5.998600  0.000000       0.000000  5.535102       5.998600  ?        ?        43.42083 16.58635 ?              ?        
1 1 1 16  16 4  o 36.11422 16.19896  -0.8768860     7.252962  -0.8768860     7.252962  0.000000       0.000000  36.11422 16.19896 ?        ?        ?              ?        
1 1 1 16  16 5  o 127.1358 14.04257  54.27910       10.67728  54.27910       10.67728  0.000000       0.000000  127.1358 14.04257 ?        ?        ?              ?        
1 1 1 16  16 6  o 49.05897 12.95340  7.448013       4.937985  11.74354       8.378811  5.162134       6.112248  55.74746 19.89646 42.37048 16.59196 13.37698       25.90680 
1 1 1 16  16 7  o 68.04713 14.48627  17.16295       5.944026  23.85563       11.01680  14.41462       7.059759  74.62801 22.67820 61.46626 18.03074 13.16174       28.97254 
1 1 1 16  16 8  o 97.48872 12.09283  31.10974       6.157412  44.75798       12.34630  26.59116       7.103940  106.5469 20.11266 88.43056 13.43231 18.11631       24.18566 
1 1 1 16  16 9  o 37.00950 11.41989  1.394130       4.916142  -10.42902      10.49243  4.719767       5.564764  34.04721 16.51616 39.97178 15.77567 -5.924564      22.83977 
1 1 1 16  16 10 o 41.98407 12.74200  4.277400       5.163846  4.822083       10.46620  4.102149       5.936738  44.98228 19.85839 38.98586 15.97119 5.996418       25.48400 
1 1 1 16  16 11 o 48.93070 11.96675  9.385755       4.325760  7.571901       6.215902  11.08918       6.023720  45.09168 16.96356 52.76972 16.88342 -7.678043      23.93350 
1 1 1 16  16 12 o 33.20985 10.34994  1.115251       4.006578  0.8088267      5.747089  1.405002       5.588551  32.95617 14.62388 33.46353 14.65015 -0.5073624     20.69987 
1 1 1 16  16 13 o 63.24633 15.41339  15.70133       5.776882  15.70133       5.776882  0.000000       0.000000  63.24633 15.41339 ?        ?        ?              ?        
1 1 1 16  17 0  o 93.34173 13.45118  30.12775       7.509007  0.000000       0.000000  30.12775       7.509007  ?        ?        93.34173 13.45118 ?              ?        
1 1 1 16  17 1  o 29.89638 13.41136  -0.6011305     4.972867  0.000000       0.000000  -0.6011305     4.972867  ?        ?        29.89638 13.41136 ?              ?        
1 1 1 16  17 2  o 72.77460 20.54214  22.70580       9.331552  22.70580       9.331552  0.000000       0.000000  72.77460 20.54214 ?        ?        ?              ?        
1 1 1 16  17 3  o 87.04137 12.35435  30.35473       6.012820  24.83679       9.901728  33.57811       7.567950  75.23031 21.13418 98.85242 12.80102 -23.62212      24.70870 
1 1 1 16  17 4  o 39.83878 11.82556  4.070222       4.531589  4.659045       7.996454  3.791664       5.500007  42.04043 17.95871 37.63712 15.39025 4.403305       23.65111 
1 1 1 16  17 5  o 29.63759 9.473705  -1.261774      3.648639  -3.641964      5.075451  1.283806       5.248826  26.34587 12.41769 32.92930 14.31102 -6.583424      18.94741 
1 1 1 16  17 6  o 35.15574 10.65411  1.729013       4.126362  4.946248       5.923964  -1.303089      5.750994  39.78585 16.08200 30.52563 13.97889 9.260221       21.30822 
1 1 1 16  17 7  o 62.55451 11.29450  15.43070       4.580913  8.527820       6.305862  23.14433       6.665897  46.36579 17.15564 78.74323 14.69515 -32.37744      22.58901 
1 1 1 16  17 8  o 36.61459 10.65501  3.306055       3.851430  6.407832       5.682585  0.6706112      5.238025  41.73591 16.09332 31.49327 13.96861 10.24264       21.31002 
1 1 1 17  0  0  o 19.13080 13.30369  -4.900220      5.398175  0.000000       0.000000  -4.900220      5.398175  19.13080 13.30369 19.13080 13.30369 -0.000000      0.000000 
1 1 1 17  0  1  o 306.9435 31.90511  312.3631       52.87428  268.2358       78.71320  348.6463       71.37525  281.7617 51.90098 332.1253 37.12185 -0.000000      0.000000 
1 1 1 17  0  2  o 414.8230 42.13498  572.9701       96.86134  505.0015       137.0037  640.8970       136.9616  385.2393 65.02792 444.4067 53.59846 -0.000000      0.000000 
1 1 1 17  0  3  f 72.83670 19.96936  23.66758       8.561625  13.90427       18.55923  26.30701       9.649760  59.07543 33.63802 86.59797 21.53102 -0.000000      0.000000 
1 1 1 17  0  4  o 503.0710 63.29905  916.1473       162.7472  664.3734       224.9402  1192.723       235.7594  408.1490 106.6476 597.9930 68.21553 -0.000000      0.000000 
1 1 1 17  0  5  o 279.5526 23.86842  251.6739       36.22588  324.4099       51.94692  182.8132       50.54412  323.7878 27.27090 235.3174 39.18040 -0.000000      0.000000 
1 1 1 17  0  6  o 79.98455 23.67377  26.21999       11.46104  35.45976       18.06453  19.99502       14.82738  93.13943 34.79699 66.82967 32.10855 -0.000000      0.000000 
1 1 1 17  0  7  o 388.0336 27.68481  477.0374       53.51781  475.8722       61.93966  480.4699       106.3047  393.1855 26.62068 382.8816 48.55033 -0.000000      0.000000 
1 1 1 17  0  8  o 94.60921 21.29415  37.51807       12.15932  51.39744       16.08215  18.99549       18.57846  123.8379 24.41529 65.38052 34.89494 -0.000000      0.000000 
1 1 1 17  0  9  o 233.9386 22.82971  194.5329       24.37770  218.8053       29.24186  139.2275       44.13998  267.3748 18.48987 200.5023 41.74814 -0.000000      0.000000 
1 1 1 17  0  10 o 58.44095 22.59085  14.66499       10.87213  14.74404       13.27190  14.50372       18.95646  57.33259 29.79986 59.54932 33.96106 -0.000000      0.000000 
1 1 1 17  0  11 o 86.34532 24.60452  24.47898       10.10430  19.89687       11.12238  46.12683       24.17531  68.53529 27.74279 104.1553 40.64316 -0.000000      0.000000 
1 1 1 17  0  12 o 257.6927 22.10497  219.6424       27.47170  226.3293       32.09632  201.3234       53.12466  270.8631 20.06657 244.5223 39.39354 -0.000000      0.000000 
1 1 1 17  0  13 o 315.3353 25.78145  335.3543       38.27528  346.4423       44.25648  302.4482       76.24136  334.5576 22.34753 296.1130 46.46849 -0.000000      0.000000 
1 1 1 17  0  14 o 243.5654 18.46244  175.8278       23.76016  158.6928       27.77403  222.5932       45.88375  225.0365 21.06060 262.0943 30.32981 -0.000000      0.000000 
1 1 1 17  0  15 o 182.8085 18.73361  105.0330       19.98878  105.0330       19.98878  0.000000       0.000000  182.8085 18.73361 182.8085 18.73361 -0.000000      0.000000 
1 1 1 17  0  16 o 35.10383 22.40744  1.290070       10.45805  1.290070       10.45805  0.000000       0.000000  35.10383 22.40744 35.10383 22.40744 -0.000000      0.000000 
1 1 1 17  0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 17  0  18 o 287.9978 41.28481  295.1046       66.87097  0.000000       0.000000  295.1046       66.87097  287.9978 41.28481 287.9978 41.28481 -0.000000      0.000000 
1 1 1 17  0  19 o 37.25627 25.58058  -10.28948      18.44848  0.000000       0.000000  -10.28948      18.44848  37.25627 25.58058 37.25627 25.58058 -0.000000      0.000000 
1 1 1 17  0  20 o 148.3818 39.76257  86.79678       30.49216  0.000000       0.000000  86.79678       30.49216  148.3818 39.76257 148.3818 39.76257 -0.000000      0.000000 
1 1 1 17  0  21 o 32.41687 16.54254  -4.986440      6.572366  -4.248161      6.804284  -15.26618      25.39004  22.71025 15.57803 42.12349 29.18814 -0.000000      0.000000 
1 1 1 17  0  22 o 230.4746 21.84740  184.7079       19.92015  185.9111       21.93892  179.0582       47.54113  244.3975 15.14292 216.5517 40.98691 -0.000000      0.000000 
1 1 1 17  0  23 o 152.8056 25.12891  115.7109       14.77459  129.3972       16.45187  58.66949       33.58668  204.0604 13.61987 101.5508 48.37713 -0.000000      0.000000 
1 1 1 17  0  24 o 165.7037 17.97044  77.36932       12.72762  68.53424       13.84619  125.5184       32.32355  145.8565 16.40685 185.5510 31.97751 -0.000000      0.000000 
1 1 1 17  0  25 o 42.09880 18.69335  6.427164       7.122818  7.792337       7.367498  -13.10785      27.86974  40.55009 21.86768 43.64751 30.32440 -0.000000      0.000000 
1 1 1 17  0  26 o 32.99084 16.06564  0.1129052      6.662523  2.370407       6.828856  -44.54206      30.37168  29.88806 18.66800 36.09363 26.15197 -0.000000      0.000000 
1 1 1 17  0  27 f 91.30533 22.69510  41.03553       9.985325  41.24757       10.63213  39.45019       29.07219  109.7001 17.55291 72.91057 41.85887 -0.000000      0.000000 
1 1 1 17  0  28 o 50.81853 21.66843  11.10987       7.462409  9.923099       7.748357  26.30444       27.72491  43.34672 22.70363 58.29034 36.91381 -0.000000      0.000000 
1 1 1 17  0  29 o 51.80115 24.09050  14.35810       8.284434  14.35810       8.284434  0.000000       0.000000  51.80115 24.09050 51.80115 24.09050 -0.000000      0.000000 
1 1 1 17  0  30 o 25.51764 16.74756  0.8585088      6.416485  0.8585088      6.416485  0.000000       0.000000  25.51764 16.74756 25.51764 16.74756 -0.000000      0.000000 
1 1 1 17  1  0  o 403.3484 28.74422  527.3168       63.92720  558.1360       78.32384  465.8169       110.6423  425.7870 30.75780 380.9098 48.56829 44.87723       57.48844 
1 1 1 17  1  1  o 328.3972 19.56144  331.9253       38.04991  278.8705       53.58693  385.8756       54.03729  301.1886 29.74912 355.6059 25.40846 -54.41733      39.12288 
1 1 1 17  1  2  o 304.7415 19.22029  285.3970       34.87978  258.6820       49.73361  311.2567       48.93110  290.2588 28.64958 319.2242 25.62966 -28.96542      38.44058 
1 1 1 17  1  3  o 190.0367 13.79239  111.8314       15.31321  127.1106       20.59903  92.95676       22.89472  205.1877 16.78608 174.8858 21.88943 30.30188       27.58477 
1 1 1 17  1  4  o 522.3893 31.29890  867.6388       90.19755  889.5472       162.3823  857.8629       108.4704  520.3923 52.17490 524.3863 34.58706 -3.994019      62.59780 
1 1 1 17  1  5  o 220.2759 13.06707  149.4470       16.48293  138.0649       26.99841  156.2103       20.81167  213.0246 21.19151 227.5272 15.29422 -14.50259      26.13414 
1 1 1 17  1  6  o 398.5345 21.41294  507.4294       46.87375  454.4160       82.20649  532.9686       57.05809  379.4654 36.22327 417.6037 22.84581 -38.13831      42.82589 
1 1 1 17  1  7  o 257.7900 13.58473  208.2996       19.79860  181.2411       32.69761  223.9632       24.87760  243.3714 22.46468 272.2086 15.28130 -28.83725      27.16946 
1 1 1 17  1  8  o 219.4079 13.25319  151.2072       16.09603  133.3257       27.80947  160.2154       19.73830  208.5421 22.29731 230.2737 14.33240 -21.73163      26.50637 
1 1 1 17  1  9  o 137.2044 18.82856  69.02202       11.39107  44.96896       26.65776  74.39497       12.59926  117.4727 35.18322 156.9360 13.42382 -39.46333      37.65711 
1 1 1 17  1  10 o 263.2393 12.99728  215.2682       20.08482  181.9170       29.72001  243.3041       27.24903  243.5102 20.40729 282.9683 16.10152 -39.45804      25.99455 
1 1 1 17  1  11 o 194.3140 9.902738  120.4525       10.27134  100.4703       18.58552  129.2392       12.32444  181.4500 17.12661 207.1780 9.946664 -25.72798      19.80548 
1 1 1 17  1  12 o 91.97845 13.20877  28.91801       7.022410  15.50580       10.80552  38.72472       9.239679  70.99020 22.60204 112.9667 13.67603 -41.97649      26.41753 
1 1 1 17  1  13 o 330.7612 13.96904  339.0468       27.27740  411.0671       39.43340  272.9662       37.77233  365.4225 18.04357 296.0999 21.32992 69.32257       27.93807 
1 1 1 17  1  14 o 209.0777 12.63105  139.9508       15.17528  168.8213       20.47415  104.7550       22.60604  235.0162 14.56672 183.1392 20.63939 51.87706       25.26210 
1 1 1 17  1  15 o 195.2980 13.64113  127.3885       14.71217  80.97752       22.20866  163.6833       19.63969  159.4295 23.29203 231.1666 14.20572 -71.73706      27.28225 
1 1 1 17  1  16 o 215.2592 13.45945  146.6305       17.16798  129.4736       24.85367  162.2881       23.74280  202.2726 20.54504 228.2458 17.39334 -25.97314      26.91890 
1 1 1 17  1  17 o 213.7031 15.96674  141.9878       20.40673  141.9878       20.40673  0.000000       0.000000  213.7031 15.96674 ?        ?        ?              ?        
1 1 1 17  1  18 o 181.0579 15.56426  102.1604       16.85359  102.1604       16.85359  0.000000       0.000000  181.0579 15.56426 ?        ?        ?              ?        
1 1 1 17  1  19 o 97.63625 16.60245  41.39175       8.444560  8.885651       23.28067  46.31661       9.061708  72.62035 30.82137 122.6521 12.35346 -50.03178      33.20489 
1 1 1 17  1  20 o 48.12501 16.41435  -4.779116      6.378414  -5.260718      24.93858  -4.745406      6.597865  64.36980 29.33658 31.88021 14.73391 32.48959       32.82870 
1 1 1 17  1  21 o 226.1101 10.48798  163.9097       13.84764  141.6755       20.98492  181.0594       18.42994  210.8048 16.64487 241.4153 12.76477 -30.61053      20.97596 
1 1 1 17  1  22 o 88.82198 12.11740  26.72918       6.167418  20.11777       9.269773  31.98016       8.261189  76.68051 20.00359 100.9635 13.68145 -24.28294      24.23480 
1 1 1 17  1  23 o 175.4467 9.381122  98.01968       9.610984  120.7175       13.55314  75.05975       13.63117  197.2276 11.49015 153.6658 14.83233 43.56178       18.76224 
1 1 1 17  1  24 f 117.0988 10.51466  43.55419       7.330643  38.56767       9.917528  49.55984       10.88392  109.6340 15.12557 124.5637 14.60991 -14.92970      21.02933 
1 1 1 17  1  25 o 99.84393 11.00055  32.44566       6.564947  33.87336       9.459797  31.11924       9.118104  101.9855 15.50948 97.70238 15.60462 4.283081       22.00109 
1 1 1 17  1  26 o 155.4760 9.443446  78.13615       8.752702  71.10660       12.33157  85.27303       12.42535  147.9050 13.94084 163.0469 12.74236 -15.14185      18.88689 
1 1 1 17  1  27 o 42.93406 12.18522  4.206782       4.912005  1.108892       6.997937  7.215447       6.896424  38.17130 16.55669 47.69682 17.88281 -9.525517      24.37045 
1 1 1 17  1  28 o 65.80371 13.94553  15.87000       5.983519  25.22023       9.800257  10.31311       7.555140  79.12119 20.53296 52.48624 18.87612 26.63494       27.89105 
1 1 1 17  1  29 o 62.03474 12.04513  15.58021       5.553387  4.298686       8.129419  25.45111       7.604212  41.78402 17.98428 82.28547 16.02831 -40.50145      24.09027 
1 1 1 17  1  30 o 33.76704 15.09104  0.9823289      6.234001  0.9823289      6.234001  0.000000       0.000000  33.76704 15.09104 ?        ?        ?              ?        
1 1 1 17  2  0  o 172.6963 12.85391  88.34712       12.94763  82.46358       16.35399  98.22894       21.19448  165.3097 16.54165 180.0828 19.67906 -14.77309      25.70781 
1 1 1 17  2  1  o 403.7121 19.53621  492.7565       44.60441  522.4660       77.68382  478.1446       54.48002  411.0886 31.59722 396.3355 22.98413 14.75311       39.07242 
1 1 1 17  2  2  o 215.8757 10.61425  143.6630       13.00953  129.6100       21.56974  151.6982       16.31010  207.0961 17.41513 224.6553 12.13930 -17.55923      21.22850 
1 1 1 17  2  3  o 387.8251 20.31762  495.1841       42.22512  382.8528       73.76523  549.9307       51.49677  349.9745 35.24268 425.6758 20.22809 -75.70120      40.63523 
1 1 1 17  2  4  f 277.8344 15.43293  251.7324       23.29725  189.6191       39.48303  284.9093       28.85603  248.4560 26.57141 307.2129 15.70547 -58.75685      30.86587 
1 1 1 17  2  5  o 252.5766 14.19125  196.9342       19.98152  185.3358       34.73978  202.6683       24.42642  246.1425 23.59902 259.0107 15.76870 -12.86812      28.38249 
1 1 1 17  2  6  o 173.0094 13.61585  96.92092       12.00154  79.27200       23.17743  103.3868       14.02876  160.7412 24.10970 185.2776 12.66048 -24.53635      27.23170 
1 1 1 17  2  7  o 443.7416 19.98931  523.0433       4.650043  710.1038       112.1156  522.7210       4.654047  469.4216 39.93526 418.0616 1.861420 51.36008       39.97862 
1 1 1 17  2  8  o 338.5020 18.60663  350.6507       35.50206  369.6227       62.09293  341.4364       43.27286  343.2711 30.24535 333.7330 21.68054 9.538116       37.21326 
1 1 1 17  2  9  o 283.9046 17.94046  260.5985       27.86365  221.5543       48.42301  279.9260       34.06910  264.9954 30.55393 302.8138 18.81216 -37.81842      35.88092 
1 1 1 17  2  10 o 177.0703 10.39358  91.14375       9.126631  102.2918       19.92473  88.18363       10.26706  182.9776 18.20741 171.1630 10.02975 11.81459       20.78715 
1 1 1 17  2  11 o 201.7935 11.45352  122.8750       13.15006  128.1140       22.54503  120.1736       16.18925  204.4595 18.43729 199.1274 13.59407 5.332138       22.90704 
1 1 1 17  2  12 o 141.1572 12.24688  64.62926       9.416754  51.41981       16.17206  71.40555       11.58294  128.7968 20.99491 153.5176 12.61579 -24.72086      24.49376 
1 1 1 17  2  13 o 119.8366 14.14515  44.96140       9.823198  53.93839       14.42362  37.19563       13.41532  132.2313 18.23868 107.4418 21.62619 24.78949       28.29031 
1 1 1 17  2  14 o 136.9495 14.77870  64.05287       10.27018  49.20730       18.56842  70.59612       12.32743  121.7666 26.26911 152.1324 13.54892 -30.36574      29.55739 
1 1 1 17  2  15 o 204.6665 11.62657  130.6546       12.74020  126.7651       23.87511  132.2031       15.06423  200.9737 19.86369 208.3594 12.08891 -7.385742      23.25313 
1 1 1 17  2  16 o 193.5157 19.58922  118.1243       22.67147  118.1243       22.67147  0.000000       0.000000  193.5157 19.58922 ?        ?        ?              ?        
1 1 1 17  2  17 o 57.20158 23.15432  5.959988       12.29865  5.959988       12.29865  0.000000       0.000000  57.20158 23.15432 ?        ?        ?              ?        
1 1 1 17  2  18 o 114.9865 11.53383  40.95921       7.855897  44.70248       12.15089  38.27074       10.29755  119.2108 17.04300 110.7623 15.54519 8.448509       23.06766 
1 1 1 17  2  19 o 149.9599 13.73386  69.93906       10.09652  76.52063       21.99984  68.18297       11.36395  151.3169 24.31005 148.6029 12.78662 2.713989       27.46772 
1 1 1 17  2  20 o 229.1128 12.72115  163.1901       15.42433  179.3463       30.21733  157.4972       17.93715  233.0997 21.67545 225.1260 13.32238 7.973755       25.44230 
1 1 1 17  2  21 o 34.13665 11.22487  -5.890401      5.364316  -4.304126      8.628263  -6.889863      6.848844  37.74635 17.22341 30.52694 14.39949 7.219414       22.44975 
1 1 1 17  2  22 o 160.9349 9.119471  80.70037       8.746029  83.14371       13.00092  78.68052       11.82066  162.9132 13.34355 158.9566 12.43417 3.956665       18.23894 
1 1 1 17  2  23 o 100.4832 12.10646  32.77536       7.013227  35.34642       11.00552  31.01742       9.100285  102.4900 18.64163 98.47644 15.45170 4.013527       24.21292 
1 1 1 17  2  24 o 103.0548 12.38964  35.23977       7.247848  48.53211       10.71546  24.02983       9.840373  123.2051 14.54239 82.90446 20.06319 40.30060       24.77928 
1 1 1 17  2  25 o 90.28174 11.85570  27.59433       6.164860  28.33059       8.712421  26.85603       8.724449  91.67657 16.49700 88.88690 17.03173 2.789665       23.71141 
1 1 1 17  2  26 o 56.82320 12.61269  10.40103       5.335236  17.97994       7.647686  3.215335       7.446655  71.11294 17.97339 42.53346 17.69964 28.57948       25.22539 
1 1 1 17  2  27 o 105.1659 12.28582  39.15368       7.429924  38.86224       11.41761  39.36773       9.785251  102.5989 19.31618 107.7329 15.18719 -5.133972      24.57163 
1 1 1 17  2  28 o 36.45241 11.46839  0.3629378      5.022429  0.7304847      6.804267  -0.7701743E-01 7.444391  36.29569 16.01825 36.60913 16.41682 -0.3134384     22.93678 
1 1 1 17  2  29 o 50.69972 16.29394  8.204684       7.124945  7.853406       7.335776  14.05379       29.93404  46.05500 18.13310 55.34444 27.07694 -9.289436      32.58788 
1 1 1 17  3  0  f 286.8399 20.06854  251.8461       32.70208  248.4029       40.29272  258.4919       55.97795  285.2697 23.61700 288.4102 32.45340 -3.140442      40.13708 
1 1 1 17  3  1  f 271.7368 13.20022  230.4866       20.02881  203.6068       34.09060  244.6557       24.75101  258.5729 22.04475 284.9007 14.52624 -26.32776      26.40043 
1 1 1 17  3  2  o 278.8329 14.93993  255.9991       22.49864  183.7018       37.86468  295.4539       27.97196  244.6912 25.87436 312.9747 14.94402 -68.28355      29.87986 
1 1 1 17  3  3  o 187.1494 10.05729  104.7281       9.384777  107.1769       19.91385  104.0290       10.64046  188.1263 17.69944 186.1726 9.556489 1.953644       20.11459 
1 1 1 17  3  4  o 70.52480 11.14410  10.33561       3.428106  25.40223       9.715655  8.193104       3.663750  89.88450 18.68312 51.16510 12.15341 38.71940       22.28821 
1 1 1 17  3  5  o 120.0983 14.20590  55.84024       8.617427  19.82815       14.33242  76.22980       10.78448  80.99954 26.05624 159.1970 11.32708 -78.19749      28.41180 
1 1 1 17  3  6  o 298.9669 18.21791  282.8417       29.98516  257.1145       52.66677  295.1806       36.47367  286.6663 30.71947 311.2675 19.59293 -24.60117      36.43582 
1 1 1 17  3  7  o 442.8499 28.60950  691.8642       65.11370  507.1082       117.4671  773.8132       78.23276  386.0433 50.87848 499.6565 26.18007 -113.6132      57.21901 
1 1 1 17  3  8  o 145.6766 12.64190  60.04605       8.379875  72.01682       20.79258  57.72461       9.156431  152.9063 22.73718 138.4469 11.05851 14.45944       25.28379 
1 1 1 17  3  9  o 80.95755 15.01343  18.90282       5.690715  22.84501       15.03313  18.24343       6.148250  85.43451 26.58654 76.48060 13.95593 8.953911       30.02686 
1 1 1 17  3  10 o 243.7131 12.47462  184.6352       17.83893  159.1279       26.67697  205.2667       23.99219  227.6095 19.59746 259.8167 15.44033 -32.20723      24.94923 
1 1 1 17  3  11 f 48.09588 13.46840  4.237020       4.189152  4.358028       11.86996  4.219803       4.477249  55.74082 22.68014 40.45093 14.53282 15.28989       26.93681 
1 1 1 17  3  12 o 148.8629 10.40244  63.98032       8.891068  80.57574       15.41805  55.71204       10.88285  162.3241 15.88181 135.4018 13.43915 26.92223       20.80487 
1 1 1 17  3  13 o 114.9129 16.02639  39.65138       7.100141  45.99184       21.09032  38.84093       7.540278  116.5752 30.05733 113.2506 11.13270 3.324562       32.05277 
1 1 1 17  3  14 o 82.38271 15.78378  16.10586       5.162516  31.39335       17.52303  14.65283       5.402287  96.67616 28.42040 68.08924 13.74015 28.58692       31.56756 
1 1 1 17  3  15 o 95.17576 13.31240  30.85229       7.151670  21.16815       11.34735  37.23382       9.211418  80.19843 22.65768 110.1531 13.98246 -29.95465      26.62479 
1 1 1 17  3  16 o 48.12661 13.71322  3.861065       5.954343  3.416968       7.639823  4.548244       9.503402  45.45405 18.30171 50.79916 20.42686 -5.345116      27.42643 
1 1 1 17  3  17 o 92.08382 12.97930  29.16956       6.861760  17.77588       10.43441  37.85108       9.108215  73.40732 22.01787 110.7603 13.75000 -37.35300      25.95860 
1 1 1 17  3  18 o 63.26341 15.14477  10.38852       5.470415  17.08387       13.36301  9.040604       5.995840  72.93136 25.19763 53.59547 16.80882 19.33589       30.28955 
1 1 1 17  3  19 o 161.7188 12.44293  86.70851       10.03442  76.16299       20.16688  90.17839       11.56807  152.0282 22.18034 171.4095 11.28444 -19.38127      24.88586 
1 1 1 17  3  20 o 87.99121 14.29580  18.33978       6.387274  45.26511       14.68719  12.05974       7.093151  115.3444 22.09548 60.63803 18.14577 54.70635       28.59160 
1 1 1 17  3  21 o 182.8440 13.88970  118.3863       12.45923  91.51035       24.38263  127.8837       14.49443  162.5040 25.08823 203.1839 11.92794 -40.67982      27.77940 
1 1 1 17  3  22 o 159.1412 9.313826  79.26562       8.711242  79.80463       13.63658  78.89400       11.32270  158.9210 14.34756 159.3614 11.88011 -0.4403839     18.62765 
1 1 1 17  3  23 o 64.33349 12.94578  14.47608       5.158205  11.26070       9.087356  16.00454       6.265375  59.17260 20.76001 69.49438 15.47239 -10.32178      25.89156 
1 1 1 17  3  24 o 78.46375 12.31068  20.98613       5.605309  20.49992       8.357633  21.38364       7.556916  77.11701 18.38133 79.81047 16.38102 -2.693459      24.62136 
1 1 1 17  3  25 o 129.4017 10.29673  56.61734       7.541483  43.60737       11.71282  65.83003       9.856359  114.1713 17.15372 144.6320 11.39478 -30.46065      20.59347 
1 1 1 17  3  26 o 60.44002 14.51095  10.73636       5.629356  20.66026       11.35002  7.498693       6.482928  72.52099 23.17247 48.35905 17.47304 24.16193       29.02190 
1 1 1 17  3  27 f 118.3251 13.77387  46.82071       9.747188  46.82071       9.747188  0.000000       0.000000  118.3251 13.77387 ?        ?        ?              ?        
1 1 1 17  3  28 o 72.31071 15.61051  25.35625       7.679056  27.46691       8.552403  16.57637       17.44310  85.23132 17.36756 59.39011 25.94456 25.84120       31.22102 
1 1 1 17  3  29 o 70.02813 12.26408  19.34613       5.228333  26.79128       7.921087  13.59841       6.959795  83.17039 16.50713 56.88588 18.14236 26.28451       24.52816 
1 1 1 17  4  0  o 299.6140 15.39350  270.7105       26.24523  284.3813       45.05488  263.6891       32.28916  304.3959 24.74895 294.8320 18.31200 9.563934       30.78700 
1 1 1 17  4  1  o 153.7485 9.473644  71.98787       8.414810  68.22628       13.61262  74.31422       10.70518  150.2976 15.14409 157.1994 11.38667 -6.901794      18.94729 
1 1 1 17  4  2  o 445.1614 22.08992  600.4587       55.07809  671.1231       98.76077  568.5593       66.35531  460.6560 35.84771 429.6668 25.82245 30.98914       44.17983 
1 1 1 17  4  3  o 246.6422 12.26440  183.9672       17.31604  186.1676       29.10192  182.7612       21.54499  247.2911 19.67736 245.9933 14.64457 1.297821       24.52880 
1 1 1 17  4  4  o 429.1714 20.48895  586.7119       48.04496  537.7607       85.59004  609.2328       58.05431  412.1012 34.72747 446.2418 21.75294 -34.14059      40.97789 
1 1 1 17  4  5  o 263.6577 13.46595  216.3007       20.74886  172.8359       30.34711  254.4553       28.43297  237.6224 21.35421 289.6930 16.41110 -52.07059      26.93189 
1 1 1 17  4  6  o 504.2486 19.26206  794.7300       57.83163  727.7359       82.95933  858.0644       80.66163  482.3506 28.75783 526.1467 25.63385 -43.79608      38.52411 
1 1 1 17  4  7  o 171.6002 20.80756  126.3303       15.36308  48.14633       32.87275  148.1790       17.37763  121.7325 39.49283 221.4678 13.12000 -99.73524      41.61512 
1 1 1 17  4  8  o 153.7859 11.07362  72.59857       10.00366  88.38014       14.18451  56.98145       14.11041  170.8491 13.88210 136.7226 17.25651 34.12645       22.14723 
1 1 1 17  4  9  o 222.2161 11.52413  152.2948       14.49443  144.5032       24.51340  156.4832       17.97286  217.0858 18.88103 227.3463 13.21852 -10.26047      23.04827 
1 1 1 17  4  10 f 269.3398 11.73766  227.3397       17.83315  203.0986       29.81594  240.8416       22.25205  256.8167 19.41239 281.8629 13.20036 -25.04617      23.47531 
1 1 1 17  4  11 f 222.2082 18.36171  164.6492       17.71210  143.4269       42.44377  169.1243       19.49029  208.5827 34.02432 235.8338 13.81866 -27.25113      36.72342 
1 1 1 17  4  12 o 48.13110 16.40507  -1.828525      3.333411  3.253206       23.86445  -1.929647      3.366414  72.30524 30.95923 23.95697 10.86421 48.34827       32.81013 
1 1 1 17  4  13 o 166.3482 10.06534  83.71228       9.416752  87.47214       16.52965  81.90574       11.45785  168.4656 16.40613 164.2309 11.66546 4.234695       20.13067 
1 1 1 17  4  14 o 61.75762 14.16433  10.22890       5.368600  16.04730       10.76024  8.300484       6.194710  71.05440 22.54745 52.46085 17.15009 18.59355       28.32866 
1 1 1 17  4  15 o 189.7475 10.73742  109.5018       11.68834  117.6008       19.79253  105.1649       14.48358  194.2514 17.03691 185.2435 13.07334 9.007874       21.47483 
1 1 1 17  4  16 o 94.13720 12.06021  28.14581       6.618568  28.19720       9.808906  28.10284       8.967697  93.22684 18.24598 95.04756 15.77588 -1.820724      24.12041 
1 1 1 17  4  17 o 172.6227 9.957537  91.77523       10.25197  99.85684       15.17697  84.99293       13.90352  179.5527 14.13341 165.6927 14.03057 13.86003       19.91507 
1 1 1 17  4  18 o 207.1029 10.04676  134.2124       12.35727  120.3951       17.83042  146.9826       17.14157  196.2087 15.19487 217.9971 13.14782 -21.78833      20.09351 
1 1 1 17  4  19 o 72.61647 14.63690  14.63042       4.385137  21.20535       15.00539  14.01647       4.585305  78.73237 26.71502 66.50056 11.96928 12.23180       29.27381 
1 1 1 17  4  20 o 106.6251 12.72665  32.28807       6.464604  46.45381       14.92578  29.01711       7.172231  116.5191 22.22987 96.73115 12.39771 19.78793       25.45330 
1 1 1 17  4  21 o 212.0063 14.24995  154.9382       15.46959  133.9803       29.52411  162.8693       18.16233  195.9037 25.19926 228.1089 13.31322 -32.20517      28.49991 
1 1 1 17  4  22 o 146.7798 9.815604  69.94357       8.329198  54.99450       12.44577  82.07031       11.20952  130.9589 15.89061 162.6007 11.52705 -31.64180      19.63121 
1 1 1 17  4  23 o 82.96682 11.80794  22.60253       5.521712  24.94690       9.008825  21.19185       6.988244  85.68140 18.14546 80.25224 15.11464 5.429169       23.61588 
1 1 1 17  4  24 o 44.35586 13.40844  2.477412       5.282435  2.647518       11.80636  2.434837       5.906633  49.96299 21.58826 38.74873 15.90888 11.21426       26.81688 
1 1 1 17  4  25 o 110.2031 11.90407  40.00050       6.714633  43.62409       13.08477  38.70517       7.823263  109.9780 20.65202 110.4281 11.84573 -0.4500961     23.80814 
1 1 1 17  4  26 o 46.75266 18.86403  5.741602       8.134945  5.741602       8.134945  0.000000       0.000000  46.75266 18.86403 ?        ?        ?              ?        
1 1 1 17  4  27 o 72.66438 12.77167  20.86072       5.551289  16.16512       9.141166  23.60422       6.987284  63.19634 20.84167 82.13242 14.76777 -18.93607      25.54335 
1 1 1 17  4  28 o 45.42254 12.71047  7.357526       5.146802  -8.652763      14.70676  9.592020       5.494235  40.56769 19.64941 50.27739 16.12837 -9.709698      25.42093 
1 1 1 17  4  29 o 84.21626 12.49750  28.88773       6.095098  30.54864       8.639209  27.24169       8.600461  87.42352 17.13603 81.00899 18.19633 6.414536       24.99500 
1 1 1 17  5  0  o 186.1425 11.34621  105.0135       12.62486  103.0825       18.03013  106.8710       17.68343  184.4173 16.34748 187.8678 15.73867 -3.450409      22.69241 
1 1 1 17  5  1  o 264.8445 18.58450  225.4470       27.27634  242.6905       33.70900  192.7445       46.42203  281.9963 19.98739 247.6928 31.33751 34.30356       37.16901 
1 1 1 17  5  2  o 311.9670 11.35059  294.3001       21.11269  303.4680       31.28954  286.6371       28.60626  316.2873 16.54136 307.6469 15.54756 8.640411       22.70117 
1 1 1 17  5  3  o 192.9890 9.481243  112.5614       10.88532  111.5666       16.20893  113.3785       14.69108  192.1109 14.10770 193.8671 12.67079 -1.756165      18.96249 
1 1 1 17  5  4  o 211.1351 9.846811  136.8276       11.92095  127.1688       19.50890  142.5830       15.05949  204.7405 15.93246 217.5298 11.57565 -12.78929      19.69362 
1 1 1 17  5  5  o 321.4474 8.545865  286.8659       10.31394  280.2632       10.88373  345.0192       32.30001  305.8172 5.950720 337.0775 16.02237 -31.26028      17.09173 
1 1 1 17  5  6  o 345.3661 15.71039  385.0643       29.03333  326.7285       52.39904  410.9078       34.87643  322.9995 27.12533 367.7328 15.85818 -44.73325      31.42078 
1 1 1 17  5  7  o 116.1745 7.924780  41.28835       5.407339  36.98993       8.199146  44.59694       7.193439  110.6359 12.39156 121.7130 9.882194 -11.07703      15.84956 
1 1 1 17  5  8  o 165.6682 9.455673  82.52090       9.026917  85.59369       15.03332  80.78831       11.28852  167.7820 14.98177 163.5545 11.54060 4.227554       18.91135 
1 1 1 17  5  9  o 167.2735 8.831112  86.28065       8.297792  80.07984       14.16951  89.51701       10.23669  162.2264 14.60451 172.3205 9.932900 -10.09415      17.66222 
1 1 1 17  5  10 o 206.2963 20.35131  163.4118       16.84011  101.5284       38.40997  178.1377       18.73694  170.3620 38.59304 242.2306 12.93372 -71.86855      40.70263 
1 1 1 17  5  11 o 184.4356 26.47155  163.1937       20.02547  53.13446       58.28846  177.9227       21.32340  127.6236 50.83847 241.2476 14.77907 -113.6239      52.94310 
1 1 1 17  5  12 o 242.7500 16.89558  187.6968       21.66305  187.7425       25.38144  187.5744       41.57225  246.3980 17.22395 239.1020 29.07194 7.295959       33.79115 
1 1 1 17  5  13 o 112.9823 12.63115  41.12626       8.077483  35.67713       12.43552  45.10328       10.62380  104.8229 20.57093 121.1416 14.66359 -16.31866      25.26230 
1 1 1 17  5  14 o 250.4344 11.50542  193.5456       16.44092  198.6427       27.86372  190.8232       20.36359  251.5880 18.51837 249.2807 13.65902 2.307373       23.01085 
1 1 1 17  5  15 o 198.5447 9.388134  124.6843       10.39015  110.7420       17.72854  131.9785       12.82321  188.7599 15.70424 208.3296 10.29199 -19.56967      18.77627 
1 1 1 17  5  16 o 122.7575 17.05482  47.36863       12.52107  47.36863       12.52107  0.000000       0.000000  122.7575 17.05482 ?        ?        ?              ?        
1 1 1 17  5  17 o 113.4753 11.58326  42.41059       7.331023  31.61780       10.88947  51.35687       9.914272  97.94839 19.27574 129.0021 12.85043 -31.05373      23.16652 
1 1 1 17  5  18 o 113.2065 11.47581  42.42676       7.220183  33.32183       11.08600  49.13383       9.514883  100.3544 19.17013 126.0587 12.62072 -25.70436      22.95161 
1 1 1 17  5  19 o 119.6469 12.00839  44.53529       6.557118  48.92291       15.03831  43.50530       7.286226  120.1266 21.73214 119.1672 10.22350 0.9594193      24.01678 
1 1 1 17  5  20 o 106.7375 11.49479  35.22178       7.337775  0.000000       0.000000  35.22178       7.337775  ?        ?        106.7375 11.49479 ?              ?        
1 1 1 17  5  21 o 142.1268 9.696345  61.63909       7.775107  69.49625       13.76217  57.95547       9.423039  147.5395 15.59668 136.7140 11.52476 10.82553       19.39269 
1 1 1 17  5  22 o 183.7650 8.384593  105.3088       9.213524  106.6188       12.97918  103.9781       13.08120  184.9971 11.73102 182.5329 11.98285 2.464218       16.76919 
1 1 1 17  5  23 o 173.8221 11.35876  92.30080       10.28723  111.5091       21.04546  86.27038       11.79200  181.7666 19.35967 165.8776 11.88649 15.88905       22.71751 
1 1 1 17  5  24 f 67.01026 22.84173  16.35033       10.97018  16.35033       10.97018  0.000000       0.000000  67.01026 22.84173 ?        ?        ?              ?        
1 1 1 17  5  25 o 38.70090 12.01248  0.2447174E-01  5.419960  2.343771       7.347586  -2.743862      8.027411  40.95089 17.34404 36.45092 16.62477 4.499969       24.02496 
1 1 1 17  5  26 o 47.62141 12.60683  7.352384       5.147144  1.014959       9.088462  10.34484       6.245224  41.64927 18.44009 53.59355 17.19568 -11.94428      25.21365 
1 1 1 17  5  27 o 37.16006 11.40731  1.829211       4.431930  2.197865       7.914199  1.660784       5.349379  39.88961 17.44946 34.43052 14.69773 5.459099       22.81462 
1 1 1 17  5  28 o 54.55677 11.58825  7.416480       4.139115  23.68723       8.310903  2.049493       4.773201  75.98556 18.46865 33.12798 14.00213 42.85758       23.17650 
1 1 1 17  6  0  o 374.0420 21.96439  520.2028       33.10488  334.6143       79.10650  559.6053       36.45013  318.1211 41.57893 429.9629 14.17496 -111.8418      43.92877 
1 1 1 17  6  1  o 193.1868 9.647305  112.7609       11.08237  114.0474       16.62468  111.7320       14.86776  194.0651 14.32384 192.3086 12.92708 1.756516       19.29461 
1 1 1 17  6  2  o 168.5410 11.09942  85.60519       11.18799  85.60519       11.18799  0.000000       0.000000  168.5410 11.09942 ?        ?        ?              ?        
1 1 1 17  6  3  o 88.84123 8.199845  23.60305       4.331926  27.45146       6.441158  20.42487       5.853462  95.41638 11.28742 82.26608 11.89722 13.15030       16.39969 
1 1 1 17  6  4  o 222.5636 9.349635  147.0097       12.17518  163.4759       19.74677  136.9110       15.46440  232.2199 14.21839 212.9073 12.14496 19.31258       18.69927 
1 1 1 17  6  5  o 108.8020 8.682986  36.85619       5.418458  31.40611       8.614408  40.42406       6.969923  101.7546 14.15549 115.8493 10.05978 -14.09464      17.36597 
1 1 1 17  6  6  o 327.6540 12.15642  331.6880       22.95490  314.6063       37.30531  342.0965       29.12049  319.7560 19.50768 335.5520 14.51084 -15.79608      24.31284 
1 1 1 17  6  7  o 81.18226 9.115419  20.01594       3.903636  20.95735       7.298930  19.63878       4.619884  81.62781 15.51838 80.73671 9.567836 0.8910980      18.23084 
1 1 1 17  6  8  o 239.0269 9.586202  171.2529       13.37554  184.4767       21.71993  163.1743       16.97646  245.9992 14.76313 232.0545 12.23237 13.94463       19.17240 
1 1 1 17  6  9  o 208.0066 19.46844  186.6764       15.84608  74.54708       32.61456  221.3246       18.12976  145.6181 37.28798 270.3950 11.21107 -124.7768      38.93689 
1 1 1 17  6  10 o 256.3287 13.42817  200.3128       20.58545  0.000000       0.000000  200.3128       20.58545  ?        ?        256.3287 13.42817 ?              ?        
1 1 1 17  6  11 o 346.7367 26.08955  388.1176       43.96376  366.5276       49.18171  473.9754       98.07709  338.2867 24.30929 355.1866 46.17051 -16.89984      52.17910 
1 1 1 17  6  12 o 175.4304 9.570532  95.28468       9.534694  90.89043       16.02855  97.69112       11.86156  171.5718 15.62075 179.2890 11.06221 -7.717148      19.14106 
1 1 1 17  6  13 o 148.7561 10.07662  73.02775       8.079533  55.26163       13.87027  82.15207       9.940059  132.9954 17.43821 164.5168 10.10258 -31.52136      20.15324 
1 1 1 17  6  14 o 196.7747 10.49195  125.2250       11.34748  104.7853       19.46479  135.7480       13.96629  182.5644 17.82737 210.9849 11.06836 -28.42052      20.98389 
1 1 1 17  6  15 o 113.3808 11.24623  39.08817       7.504623  46.44764       11.99033  34.34846       9.622401  121.7442 16.46783 105.0174 15.32061 16.72687       22.49245 
1 1 1 17  6  16 o 347.3350 13.97637  394.1893       28.22665  354.4604       43.84760  422.3043       36.88599  328.8129 22.29722 365.8571 16.85791 -37.04419      27.95273 
1 1 1 17  6  17 o 67.82649 11.85086  15.69858       6.059525  -1.650918      9.758022  26.58787       7.730688  43.25887 19.13224 92.39412 13.99032 -49.13525      23.70172 
1 1 1 17  6  18 f 159.3945 9.642234  81.33426       8.612085  72.59856       14.53706  86.05809       10.68991  151.3465 16.06045 167.4425 10.67486 -16.09593      19.28447 
1 1 1 17  6  19 o 42.22932 12.88286  0.7743681      5.767331  -5.837870      10.91516  3.335392       6.793015  41.63678 19.13734 42.82185 17.25209 -1.185070      25.76572 
1 1 1 17  6  20 o 219.4196 11.50373  153.4951       13.48631  156.2299       25.52616  152.4361       15.88423  217.3805 19.63444 221.4588 11.99298 -4.078262      23.00745 
1 1 1 17  6  21 o 95.81055 11.15035  28.46359       6.389222  0.000000       0.000000  28.46359       6.389222  ?        ?        95.81055 11.15035 ?              ?        
1 1 1 17  6  22 o 150.7684 16.75350  79.90096       10.54156  81.35046       25.84170  79.61161       11.54589  142.2005 31.23967 159.3364 12.11620 -17.13585      33.50700 
1 1 1 17  6  23 o 213.9708 16.70509  174.8631       17.44642  187.1237       20.36272  141.0180       33.83200  241.1168 14.12089 186.8248 30.27938 54.29201       33.41018 
1 1 1 17  6  24 o 43.61062 12.96334  3.520997       5.246623  0.2147484      10.84877  4.530340       5.994215  45.05093 20.03665 42.17030 16.45374 2.880630       25.92668 
1 1 1 17  6  25 o 67.13261 14.43596  16.37445       5.794305  19.30513       11.42578  15.35981       6.722929  68.94562 23.31215 65.31960 17.03324 3.626015       28.87192 
1 1 1 17  6  26 o 84.33209 12.76316  30.10340       6.319078  16.21127       10.60205  37.75763       7.869666  61.94764 22.35070 106.7165 12.33043 -44.76891      25.52633 
1 1 1 17  6  27 o 38.04832 11.64022  3.080784       4.008958  0.000000       10.39001  3.619674       4.345459  40.41774 18.61189 35.67889 13.98487 4.738850       23.28044 
1 1 1 17  6  28 o 40.29691 11.40780  5.582423       4.120588  2.308706       8.123616  6.716495       4.781333  38.27901 17.15867 42.31480 15.03769 -4.035793      22.81561 
1 1 1 17  7  0  o 240.5614 10.75279  176.3665       15.36183  173.2593       23.00905  178.8654       20.63425  238.3869 16.13876 242.7359 14.21374 -4.349030      21.50558 
1 1 1 17  7  1  o 189.3180 13.28976  101.7878       13.29358  128.3229       27.04383  93.33336       15.26514  203.3726 22.23461 175.2634 14.56341 28.10915       26.57952 
1 1 1 17  7  2  o 182.5755 8.938377  101.3196       9.719026  94.21554       14.05228  107.8341       13.45661  176.2907 13.32819 188.8603 11.91376 -12.56956      17.87675 
1 1 1 17  7  3  f 137.1354 11.86690  56.87135       9.732696  56.87135       9.732696  0.000000       0.000000  137.1354 11.86690 ?        ?        ?              ?        
1 1 1 17  7  4  o 279.0999 10.87708  240.9211       17.81053  216.4628       27.10432  259.5076       23.62783  265.8363 17.04818 292.3635 13.51308 -26.52722      21.75417 
1 1 1 17  7  5  o 67.74950 11.96584  14.60886       4.782375  14.73299       6.225221  14.43011       7.470371  68.15063 15.60912 67.34837 18.14059 0.8022614      23.93168 
1 1 1 17  7  6  o 109.4065 7.317729  36.11288       4.701228  36.36915       7.394567  35.93903       6.090619  109.6296 11.27817 109.1834 9.327355 0.4462128      14.63546 
1 1 1 17  7  7  o 102.7449 10.72133  35.17215       5.532472  27.66472       10.25597  38.25339       6.570438  92.92619 19.09266 112.5636 9.760002 -19.63745      21.44265 
1 1 1 17  7  8  o 132.3905 10.98948  54.11038       7.461340  53.14160       14.99576  54.42913       8.601685  130.7071 19.18328 134.0739 10.72736 -3.366791      21.97896 
1 1 1 17  7  9  o 171.6443 14.42716  91.06738       14.67869  82.18920       19.25509  103.3855       22.68062  162.0175 19.87181 181.2713 20.92087 -19.25380      28.85431 
1 1 1 17  7  10 o 104.2958 10.04934  32.64159       6.177604  26.03846       8.138374  41.61881       9.489293  92.01431 14.78890 116.5773 13.61048 -24.56303      20.09868 
1 1 1 17  7  11 o 103.9686 9.301101  32.65176       5.269411  34.26505       9.802126  31.99603       6.249199  105.2489 15.57243 102.6884 10.17553 2.560562       18.60220 
1 1 1 17  7  12 o 202.6175 9.856635  128.4136       11.73870  110.8203       17.43919  142.9890       15.87316  189.0660 15.42292 216.1689 12.27789 -27.10286      19.71327 
1 1 1 17  7  13 o 208.6488 10.22298  133.2961       12.68569  149.7230       19.19676  120.5617       16.90207  219.8682 14.59887 197.4294 14.31468 22.43878       20.44596 
1 1 1 17  7  14 o 50.05437 13.59002  4.587972       5.516167  10.26817       9.623160  1.808211       6.731934  59.42907 21.31081 40.67966 16.87019 18.74940       27.18003 
1 1 1 17  7  15 o 238.1230 11.12690  178.7413       15.61033  172.1928       23.93937  183.5856       20.58997  233.2554 17.16068 242.9906 14.16837 -9.735168      22.25380 
1 1 1 17  7  16 o 179.9926 10.22552  102.9231       10.49035  95.06258       17.29075  107.5019       13.19660  173.1696 16.69537 186.8157 11.81143 -13.64613      20.45104 
1 1 1 17  7  17 o 82.29364 11.57629  22.73270       4.667573  20.23540       9.819998  23.46157       5.305165  77.05750 20.81673 87.52978 10.13437 -10.47227      23.15258 
1 1 1 17  7  18 o 80.97236 12.66501  19.37285       4.351184  24.93158       12.09990  18.54725       4.663126  84.17593 23.26135 77.76879 10.02595 6.407135       25.33002 
1 1 1 17  7  19 o 141.3513 10.29007  66.66171       8.149032  48.68453       12.71672  79.18742       10.61490  122.6458 17.33710 160.0569 11.08907 -37.41111      20.58014 
1 1 1 17  7  20 o 80.06054 10.40860  19.78101       4.983759  0.000000       0.000000  19.78101       4.983759  ?        ?        80.06054 10.40860 ?              ?        
1 1 1 17  7  21 f 158.8773 23.57705  89.23225       22.40257  89.23225       22.40257  0.000000       0.000000  158.8773 23.57705 ?        ?        ?              ?        
1 1 1 17  7  22 o 98.65613 19.06730  34.02206       8.955453  44.72023       25.23590  32.48071       9.578888  97.81695 34.57035 99.49532 16.09779 -1.678368      38.13460 
1 1 1 17  7  23 o 77.17232 14.54038  19.59147       6.013370  27.21152       12.59840  17.34320       6.843222  83.52222 23.96862 70.82243 16.46803 12.69979       29.08076 
1 1 1 17  7  24 o 115.2895 11.86660  43.59998       7.685706  52.60969       13.82312  39.56839       9.246743  121.2947 19.05539 109.2842 14.14767 12.01048       23.73320 
1 1 1 17  7  25 o 62.03924 16.15321  15.85506       7.808850  14.74427       10.21445  17.41730       12.11361  60.34395 21.91276 63.73453 23.73892 -3.390579      32.30643 
1 1 1 17  7  26 o 50.01519 14.20314  8.844668       6.892300  2.555993       10.30461  13.93551       9.271423  42.97224 19.28940 57.05815 20.85272 -14.08591      28.40629 
1 1 1 17  7  27 o 74.65579 13.71176  23.87262       6.790356  38.02418       10.21794  12.67978       9.087228  96.49461 18.37688 52.81697 20.35533 43.67763       27.42352 
1 1 1 17  8  0  o 50.81484 9.843165  7.773884       3.399242  12.79643       4.808640  2.757127       4.805871  63.77937 13.04639 37.85032 14.74257 25.92905       19.68633 
1 1 1 17  8  1  f 250.3571 10.13654  191.0936       15.05524  191.5822       22.78090  190.7148       20.06030  250.3324 15.21624 250.3817 13.39642 -0.4922485E-01 20.27309 
1 1 1 17  8  2  o 32.48120 10.12054  -2.770637      3.947714  -6.128044      5.296212  1.426842       5.921854  26.55794 12.56858 38.40445 15.86607 -11.84651      20.24108 
1 1 1 17  8  3  o 239.9848 10.27442  173.9686       14.63078  191.3323       22.46403  161.1771       19.28091  250.0960 15.01878 229.8736 14.02466 20.22240       20.54884 
1 1 1 17  8  4  o 240.8097 15.05912  177.5735       21.68802  177.5735       21.68802  0.000000       0.000000  240.8097 15.05912 ?        ?        ?              ?        
1 1 1 17  8  5  o 170.4055 10.24338  87.75898       10.31858  95.97421       16.10678  82.04031       13.43836  176.8815 15.22580 163.9296 13.70701 12.95184       20.48675 
1 1 1 17  8  6  o 116.9543 9.476719  42.13731       6.557950  35.84137       9.392866  48.12521       9.160195  108.1429 14.52292 125.7656 12.17857 -17.62276      18.95344 
1 1 1 17  8  7  o 137.2099 8.712281  57.35107       7.131882  57.08562       9.743396  57.65745       10.46750  136.9551 11.89558 137.4646 12.73226 -0.5095062     17.42456 
1 1 1 17  8  8  o 133.3037 18.09207  55.47538       14.42371  55.47538       14.42371  0.000000       0.000000  133.3037 18.09207 ?        ?        ?              ?        
1 1 1 17  8  9  o 157.4659 8.472580  75.55231       7.963176  69.16817       11.03879  82.47931       11.49854  150.4650 12.26704 164.4669 11.69009 -14.00197      16.94516 
1 1 1 17  8  10 o 59.87412 10.32567  9.452168       4.535792  -0.2090593     6.084785  21.53423       6.804553  36.07451 15.54288 83.67373 13.59766 -47.59922      20.65133 
1 1 1 17  8  11 o 44.36786 12.14114  4.163649       4.638310  2.382525       6.752581  5.754741       6.382201  41.72861 17.05693 47.00711 17.28265 -5.278496      24.28228 
1 1 1 17  8  12 f 158.0179 8.883508  74.47090       8.250546  96.97281       12.89723  58.88339       10.73434  177.7678 12.13102 138.2681 12.98096 39.49962       17.76702 
1 1 1 17  8  13 o 118.0345 9.529190  42.26255       6.659581  50.00671       10.31705  36.73115       8.719395  127.0923 13.57345 108.9767 13.37847 18.11558       19.05838 
1 1 1 17  8  14 o 238.3177 10.86653  176.5343       15.36380  190.6021       23.56348  166.1310       20.26340  246.0247 16.01454 230.6108 14.69219 15.41396       21.73306 
1 1 1 17  8  15 f 204.9659 10.41387  129.9186       11.49184  135.9168       21.71964  127.5866       13.54275  206.1660 17.61527 203.7659 11.11294 2.400085       20.82775 
1 1 1 17  8  16 o 105.2999 11.48208  33.22907       5.761397  40.27783       12.82202  31.44588       6.449112  109.4281 20.34084 101.1718 10.65845 8.256287       22.96416 
1 1 1 17  8  17 o 106.4284 14.19800  48.44936       7.318904  19.87473       14.76814  57.75237       8.426499  75.75105 26.47123 137.1058 10.27650 -61.35473      28.39599 
1 1 1 17  8  18 o 128.6239 10.06412  50.86564       7.741827  0.000000       0.000000  50.86564       7.741827  ?        ?        128.6239 10.06412 ?              ?        
1 1 1 17  8  19 o 199.9461 11.98285  124.6940       14.32911  0.000000       0.000000  124.6940       14.32911  ?        ?        199.9461 11.98285 ?              ?        
1 1 1 17  8  20 o 147.3119 12.66432  71.41902       11.03302  69.27433       14.49314  74.37483       17.01450  145.6671 16.63622 148.9566 19.09910 -3.289536      25.32863 
1 1 1 17  8  21 o 189.1314 11.06026  116.0676       11.73947  119.0520       20.44960  114.6006       14.33727  188.1283 18.17542 190.1346 12.60837 -2.006363      22.12051 
1 1 1 17  8  22 o 39.16599 12.38656  -0.2828917E-01 4.721379  0.5046664      11.03892  -0.1476100     5.223230  45.77614 20.29224 32.55585 14.21029 13.22029       24.77312 
1 1 1 17  8  23 o 51.40159 15.69965  0.4076666      4.932436  23.58760       17.74128  -1.534125      5.134877  72.72958 28.32627 30.07360 13.54767 42.65598       31.39931 
1 1 1 17  8  24 o 62.00490 14.98018  14.32382       5.117257  12.70275       18.56160  14.45717       5.323563  59.62545 26.37813 64.38435 14.20624 -4.758907      29.96036 
1 1 1 17  8  25 o 53.49483 15.49358  10.66847       7.790864  16.33881       12.35196  6.922272       10.03984  59.48365 23.49488 47.50602 20.20383 11.97763       30.98716 
1 1 1 17  8  26 o 61.88683 14.30646  11.02616       4.538042  31.57350       12.49675  7.905019       4.870525  78.11966 24.22868 45.65400 15.22073 32.46566       28.61293 
1 1 1 17  9  0  o 45.17760 10.30841  1.934336       4.936419  -24.99568      9.199981  12.82237       5.849831  27.03179 13.52747 63.32341 15.55829 -36.29163      20.61681 
1 1 1 17  9  1  o 59.25188 13.56054  10.84287       5.336128  9.168267       9.380553  11.64400       6.488157  58.03122 21.01052 60.47255 17.14966 -2.441338      27.12107 
1 1 1 17  9  2  o 186.1182 10.61486  104.8255       11.33843  112.6575       19.19200  100.6262       14.05314  190.7103 16.82673 181.5261 12.94458 9.184235       21.22972 
1 1 1 17  9  3  o 108.2186 12.09428  37.33792       7.206083  35.22120       12.11950  38.49548       8.962431  104.2697 20.16413 112.1675 13.36018 -7.897842      24.18857 
1 1 1 17  9  4  o 50.16465 17.38566  7.185129       6.363994  0.000000       0.000000  7.185129       6.363994  ?        ?        50.16465 17.38566 ?              ?        
1 1 1 17  9  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 17  9  6  o 145.7789 17.18216  66.29205       14.98023  66.29205       14.98023  0.000000       0.000000  145.7789 17.18216 ?        ?        ?              ?        
1 1 1 17  9  7  o 131.6039 10.49323  51.84175       8.012074  60.55654       13.39938  46.99189       9.995874  139.5718 16.05243 123.6360 13.51853 15.93581       20.98645 
1 1 1 17  9  8  o 331.7231 14.12874  343.9039       26.85552  373.1170       45.60789  328.3989       33.22662  339.6690 22.45111 323.7773 17.15906 15.89166       28.25748 
1 1 1 17  9  9  o 192.3532 10.84693  113.1622       12.03090  122.4024       20.15698  108.0488       14.99467  197.4654 17.06822 187.2410 13.39028 10.22440       21.69386 
1 1 1 17  9  10 o 144.4961 11.05202  66.09388       9.085279  61.99343       15.10601  68.41769       11.37193  139.9126 18.05289 149.0796 12.75468 -9.166992      22.10404 
1 1 1 17  9  11 o 44.52052 12.73993  3.442554       4.763542  3.142236       9.396317  3.546437       5.526340  48.26429 19.96632 40.77673 15.82937 7.487560       25.47986 
1 1 1 17  9  12 o 125.5661 11.48169  50.36294       8.077192  47.61364       13.85771  51.77757       9.940327  121.7250 19.03554 129.4072 12.84387 -7.682106      22.96338 
1 1 1 17  9  13 o 88.77440 13.76176  25.73104       6.769046  28.20957       11.83682  24.52661       8.251425  90.76910 22.02797 86.77970 16.50190 3.989395       27.52352 
1 1 1 17  9  14 o 55.72279 13.17929  7.650465       4.147049  14.51177       10.07579  6.251083       4.550341  66.34849 21.88121 45.09709 14.69652 21.25140       26.35858 
1 1 1 17  9  15 o 114.0003 12.72067  43.59926       6.802699  40.42376       14.41533  44.50904       7.715889  107.7312 23.06925 120.2694 10.72716 -12.53819      25.44135 
1 1 1 17  9  16 o 36.23574 14.36708  2.518708       4.635133  0.000000       0.000000  2.518708       4.635133  ?        ?        36.23574 14.36708 ?              ?        
1 1 1 17  9  17 o 48.62985 15.12321  7.579981       4.865131  0.000000       0.000000  7.579981       4.865131  ?        ?        48.62985 15.12321 ?              ?        
1 1 1 17  9  18 o 56.17051 14.44920  8.665127       5.837163  13.40830       10.80928  6.712538       6.935333  63.67253 22.61210 48.66850 17.99474 15.00403       28.89840 
1 1 1 17  9  19 o 54.07650 14.85808  7.944962       5.304127  5.100800       15.51726  8.321244       5.644099  57.54935 24.80806 50.60366 16.35882 6.945694       29.71617 
1 1 1 17  9  20 o 62.90625 13.85628  14.53344       5.143414  7.262899       13.86010  15.69458       5.538922  56.96509 23.95681 68.84740 13.93045 -11.88232      27.71256 
1 1 1 17  9  21 o 70.75290 14.88423  14.78799       5.225049  26.13143       13.71286  12.86137       5.651380  80.30934 25.45042 61.19645 15.44142 19.11289       29.76846 
1 1 1 17  9  22 o 61.06525 12.66078  15.15700       5.145696  4.940183       11.24687  17.86185       5.786895  49.46032 21.21757 72.67019 13.82012 -23.20987      25.32156 
1 1 1 17  9  23 o 91.45835 14.06518  36.05303       6.524146  25.08175       14.03758  39.07582       7.368293  73.18987 25.79236 109.7268 11.22814 -36.53696      28.13035 
1 1 1 17  9  24 o 104.0425 19.11633  42.65810       11.45659  0.000000       0.000000  42.65810       11.45659  ?        ?        104.0425 19.11633 ?              ?        
1 1 1 17  9  25 o 39.22624 12.73832  1.955025       5.369319  -0.2200049     14.14382  2.321255       5.803782  43.11676 20.44380 35.33572 15.20229 7.781033       25.47663 
1 1 1 17  10 0  o 22.30986 7.710473  -8.901343      3.399727  -7.765818      4.550110  -10.33645      5.115234  22.23883 10.80825 22.38090 10.99942 -0.1420708     15.42095 
1 1 1 17  10 1  o 79.04398 9.889817  20.26226       4.341873  22.22528       5.514459  17.06027       7.042875  85.44194 10.79159 72.64601 16.57635 12.79593       19.77963 
1 1 1 17  10 2  o 63.77609 11.03258  12.99601       4.155296  11.95196       5.560606  14.31629       6.253116  60.94844 15.28295 66.60374 15.91549 -5.655293      22.06516 
1 1 1 17  10 3  o 82.15835 10.19082  21.08823       4.883150  20.44830       6.582160  21.87156       7.282452  81.50885 13.50260 82.80785 15.26732 -1.298996      20.38164 
1 1 1 17  10 4  o 112.9929 11.24429  38.97330       7.598526  38.97330       7.598526  0.000000       0.000000  112.9929 11.24429 ?        ?        ?              ?        
1 1 1 17  10 5  o 41.40982 14.47885  4.798142       4.418502  4.798142       4.418502  0.000000       0.000000  41.40982 14.47885 ?        ?        ?              ?        
1 1 1 17  10 6  o 105.8262 16.05484  35.00849       10.16121  35.00849       10.16121  0.000000       0.000000  105.8262 16.05484 ?        ?        ?              ?        
1 1 1 17  10 7  o 194.5723 9.305754  118.0782       10.68574  99.01414       15.36491  135.9363       14.87103  178.6093 14.38400 210.5353 11.81054 -31.92599      18.61151 
1 1 1 17  10 8  o 185.3580 8.439402  105.8662       9.321215  96.79904       13.28809  114.6499       13.07878  177.2666 12.53399 193.4493 11.30456 -16.18272      16.87880 
1 1 1 17  10 9  o 115.3586 8.060916  39.79033       5.481537  34.78138       7.061015  47.38752       8.696004  106.5374 11.08201 124.1798 11.70908 -17.64233      16.12183 
1 1 1 17  10 10 o 131.8793 8.454191  53.40200       6.654003  50.78204       9.058125  56.47293       9.806758  128.4308 11.79296 135.3279 12.11691 -6.897064      16.90838 
1 1 1 17  10 11 o 59.83569 11.45205  12.07022       4.138744  13.34045       5.087297  9.583967       7.117329  64.34438 13.64321 55.32700 18.39730 9.017372       22.90410 
1 1 1 17  10 12 o 243.2393 10.17743  186.5547       14.67322  177.3681       21.90416  194.0329       19.76279  236.9014 15.46011 249.5772 13.24028 -12.67578      20.35485 
1 1 1 17  10 13 o 60.93908 12.54574  12.34306       4.885797  13.91304       6.710512  10.57193       7.127440  64.69351 17.08904 57.18465 18.37246 7.508862       25.09149 
1 1 1 17  10 14 o 115.6563 12.10634  39.11786       7.895603  56.45239       14.42689  31.70576       9.433814  131.6217 18.32732 99.69095 15.82287 31.93076       24.21268 
1 1 1 17  10 15 o 148.3622 13.18519  72.60139       10.21062  71.21610       19.72800  73.10826       11.93329  144.0078 22.90607 152.7167 13.06555 -8.708893      26.37038 
1 1 1 17  10 16 o 96.31957 19.46517  31.70592       10.82718  31.70592       10.82718  0.000000       0.000000  96.31957 19.46517 ?        ?        ?              ?        
1 1 1 17  10 17 o 132.1871 17.25965  57.36591       13.64481  57.36591       13.64481  0.000000       0.000000  132.1871 17.25965 ?        ?        ?              ?        
1 1 1 17  10 18 o 140.7676 12.20068  63.45280       9.760757  73.35540       17.05102  58.62613       11.90418  146.8026 19.42093 134.7325 14.77341 12.07010       24.40136 
1 1 1 17  10 19 o 65.36298 13.65593  17.43513       5.878447  1.098935       14.96936  20.41370       6.391928  52.25360 23.36669 78.47235 14.13985 -26.21875      27.31186 
1 1 1 17  10 20 o 47.62595 14.71165  1.994914       5.582472  10.50388       15.18559  0.6653128      6.002803  59.61324 25.07365 35.63866 15.39621 23.97458       29.42331 
1 1 1 17  10 21 o 47.55643 13.58867  5.454658       5.083209  9.803076       10.99823  4.273452       5.732184  54.54852 21.96056 40.56434 16.01068 13.98418       27.17734 
1 1 1 17  10 22 f 50.32101 13.14652  9.551109       5.371748  -3.018834      13.61952  11.86677       5.845642  43.94873 20.59643 56.69329 16.34353 -12.74456      26.29304 
1 1 1 17  10 23 o 47.71844 14.18884  6.704244       7.615396  -5.122243      12.95962  12.94182       9.411792  40.37490 19.26383 55.06199 20.83741 -14.68709      28.37768 
1 1 1 17  10 24 o 55.74461 14.61030  12.71690       5.477132  19.16826       13.08258  11.34582       6.031129  58.71738 23.84132 52.77183 16.89482 5.945553       29.22060 
1 1 1 17  11 0  o 120.5658 9.764892  46.62812       6.724195  38.15783       10.59108  52.34802       8.703323  110.3302 16.05091 130.8013 11.12568 -20.47112      19.52978 
1 1 1 17  11 1  o 185.7367 12.90334  108.6348       12.24665  111.4643       24.85412  107.7275       14.07377  184.4407 22.53177 187.0328 12.58190 -2.592133      25.80669 
1 1 1 17  11 2  o 104.4271 9.755540  33.20148       6.092711  33.20148       6.092711  0.000000       0.000000  104.4271 9.755540 ?        ?        ?              ?        
1 1 1 17  11 3  o 113.1833 11.16772  39.23453       7.559502  39.23453       7.559502  0.000000       0.000000  113.1833 11.16772 ?        ?        ?              ?        
1 1 1 17  11 4  o 56.89795 10.76597  11.26923       3.831800  13.82671       4.664881  5.964274       6.718539  66.04726 12.26112 47.74863 17.69999 18.29863       21.53195 
1 1 1 17  11 5  o 78.08654 11.37294  18.52034       5.347158  32.53329       8.364297  8.835400       6.953655  102.3745 13.66127 53.79853 18.18639 48.57602       22.74588 
1 1 1 17  11 6  o 60.25218 11.68398  11.83680       4.297981  11.85530       5.618990  11.81071       6.672371  60.33342 15.49222 60.17094 17.49437 0.1624794      23.36797 
1 1 1 17  11 7  o 112.2621 8.285838  39.70301       5.390504  49.67234       7.529170  29.21892       7.721100  127.5339 9.871317 96.99036 13.31081 30.54356       16.57168 
1 1 1 17  11 8  o 169.5614 8.848771  89.29546       8.938178  92.91791       12.28439  85.22025       13.02948  173.5335 11.83651 165.5893 13.15675 7.944229       17.69754 
1 1 1 17  11 9  o 43.60221 11.47876  4.851245       3.911828  4.546211       4.958881  5.353799       6.365023  41.49413 15.23738 45.71029 17.17178 -4.216156      22.95752 
1 1 1 17  11 10 o 99.23505 9.633205  31.29280       5.539639  33.16200       7.157456  28.50035       8.748293  103.6051 11.55131 94.86497 15.41953 8.740143       19.26641 
1 1 1 17  11 11 o 60.14498 12.84412  9.504975       4.974895  19.77446       8.972815  4.946919       5.977839  76.20142 19.58271 44.08855 16.62539 32.11287       25.68825 
1 1 1 17  11 12 o 73.42612 10.48394  16.85808       4.232648  15.93114       5.094651  18.92351       7.604912  71.62248 11.89375 75.22977 17.26819 -3.607285      20.96787 
1 1 1 17  11 13 o 75.07641 11.10172  17.59417       4.901299  12.49064       6.352018  25.10397       7.705328  61.15704 16.83486 88.99577 14.47690 -27.83873      22.20345 
1 1 1 17  11 14 o 40.38789 15.67421  3.745752       5.417404  3.745752       5.417404  0.000000       0.000000  40.38789 15.67421 ?        ?        ?              ?        
1 1 1 17  11 15 o 69.81644 19.62596  16.95867       8.536028  16.95867       8.536028  0.000000       0.000000  69.81644 19.62596 ?        ?        ?              ?        
1 1 1 17  11 16 o 41.92578 12.88161  0.8065206E-01  6.097157  -3.035513      8.497392  3.387628       8.753685  37.96613 17.23389 45.88544 19.15037 -7.919315      25.76323 
1 1 1 17  11 17 o 68.67531 17.52709  15.23935       8.617435  25.18856       15.84143  11.05787       10.26988  79.06436 27.42825 58.28625 21.82857 20.77811       35.05418 
1 1 1 17  11 18 o 44.45383 13.92059  -0.2489952     7.269593  4.335645       11.26262  -3.523124      9.517759  49.81317 21.29693 39.09449 17.93244 10.71868       27.84119 
1 1 1 17  11 19 o 79.97841 24.43408  26.54478       12.76417  26.54478       12.76417  0.000000       0.000000  79.97841 24.43408 ?        ?        ?              ?        
1 1 1 17  11 20 o 63.15038 16.52414  16.65420       8.289899  15.47565       12.57395  17.56034       11.02545  61.41919 23.86751 64.88158 22.85893 -3.462391      33.04827 
1 1 1 17  11 21 o 75.33774 17.12722  26.03004       8.778868  32.93427       13.41321  20.85627       11.61123  83.46256 24.94776 67.21291 23.47289 16.24966       34.25445 
1 1 1 17  11 22 o 61.71857 16.35835  18.97694       8.148810  19.00488       12.29060  18.95503       10.88527  61.03374 23.63056 62.40342 22.62694 -1.369678      32.71669 
1 1 1 17  11 23 o 32.15357 15.53442  -6.940884      9.046613  0.000000       0.000000  -6.940884      9.046613  ?        ?        32.15357 15.53442 ?              ?        
1 1 1 17  12 0  o 42.34348 15.40040  4.823533       5.048128  4.823533       5.048128  0.000000       0.000000  42.34348 15.40040 ?        ?        ?              ?        
1 1 1 17  12 1  o 124.4829 16.08858  49.06345       11.97770  49.06345       11.97770  0.000000       0.000000  124.4829 16.08858 ?        ?        ?              ?        
1 1 1 17  12 2  o 29.50693 9.366241  -1.787045      3.375139  -1.198769      4.313560  -2.715827      5.420034  28.63927 12.69073 30.37460 13.77866 -1.735332      18.73248 
1 1 1 17  12 3  o 46.32333 11.17887  6.228548       3.592597  5.705403       4.464966  7.189127       6.050267  43.56324 14.57375 49.08342 16.95507 -5.520176      22.35774 
1 1 1 17  12 4  o 136.6393 7.787888  56.50506       6.301076  51.07499       8.233073  64.18290       9.789909  128.9597 10.67485 144.3190 11.34250 -15.35928      15.57578 
1 1 1 17  12 5  o 93.58031 8.750690  26.55844       4.811129  24.13604       6.150377  30.37794       7.722948  88.39972 11.63334 98.76089 13.07530 -10.36118      17.50138 
1 1 1 17  12 6  o 48.02524 10.96633  5.821617       3.581315  2.939923       4.375553  11.67006       6.233458  36.55433 14.11436 59.49615 16.78768 -22.94183      21.93266 
1 1 1 17  12 7  f 78.32593 10.87547  20.05671       4.896161  20.44148       6.654639  19.60259       7.229457  79.48705 14.53411 77.16480 16.18219 2.322243       21.75094 
1 1 1 17  12 8  o 46.35095 11.14038  6.553299       3.606669  7.106879       4.414819  5.442472       6.253827  47.18864 14.35976 45.51326 17.03613 1.675377       22.28076 
1 1 1 17  12 9  o 60.97059 14.77259  12.21722       5.330072  12.21722       5.330072  0.000000       0.000000  60.97059 14.77259 ?        ?        ?              ?        
1 1 1 17  12 10 o 58.35327 10.79340  9.516759       3.524116  7.075348       4.110304  16.29206       6.847276  46.87147 13.76045 69.83508 16.63250 -22.96361      21.58680 
1 1 1 17  12 11 o 151.4739 11.33397  74.96196       9.121060  71.03186       17.05997  76.53503       10.79319  146.0328 19.53357 156.9150 11.50109 -10.88228      22.66794 
1 1 1 17  12 12 o 50.76250 16.85197  8.220037       5.972760  8.220037       5.972760  0.000000       0.000000  50.76250 16.85197 ?        ?        ?              ?        
1 1 1 17  12 13 o 80.67282 12.45900  20.48672       6.011137  20.48672       6.011137  0.000000       0.000000  80.67282 12.45900 ?        ?        ?              ?        
1 1 1 17  12 14 o 48.66969 13.04093  6.793350       4.750504  7.678454       5.327496  3.358320       10.49521  48.69322 15.90373 48.64615 20.67208 0.4706573E-01  26.08186 
1 1 1 17  12 15 o 123.5378 10.89464  48.82176       7.791185  45.17718       9.725424  55.35148       13.01763  118.3981 13.73464 128.6774 16.91545 -10.27927      21.78928 
1 1 1 17  12 16 o 53.43480 14.35323  8.592174       5.999851  7.401156       7.277998  11.11851       10.59981  49.12353 18.38005 57.74607 22.05072 -8.622547      28.70646 
1 1 1 17  12 17 o 130.6960 10.32365  56.29021       8.024805  49.97163       10.73243  64.30203       12.08520  122.4139 14.65956 138.9781 14.53989 -16.56420      20.64730 
1 1 1 17  12 18 o 67.54613 15.11788  18.63938       7.466157  25.44299       9.996594  10.05665       11.22781  80.64146 20.64063 54.45080 22.09447 26.19065       30.23576 
1 1 1 17  12 19 o 114.2729 15.44186  54.85666       9.588197  46.82195       16.26492  59.13592       11.87000  98.87798 26.82384 129.6678 15.30638 -30.78981      30.88371 
1 1 1 17  12 20 o 44.86098 13.98670  3.693151       7.049272  10.27370       11.75734  0.000000       8.807986  51.46123 21.87433 38.26073 17.43629 13.20049       27.97339 
1 1 1 17  12 21 o 45.24509 15.06322  3.909465       9.112494  -3.915273      23.60124  5.280294       9.878513  46.90664 23.16231 43.58353 19.26420 3.323109       30.12643 
1 1 1 17  13 0  o 143.7041 9.998335  64.34608       8.318114  67.93084       13.71905  62.26213       10.46012  145.9766 15.71428 141.4316 12.36642 4.545059       19.99667 
1 1 1 17  13 1  o 34.00214 10.20127  0.2833340      3.715181  2.506274       4.880315  -2.780329      5.729338  36.83474 14.69864 31.16954 14.14968 5.665192       20.40253 
1 1 1 17  13 2  o 86.90048 9.336948  24.48281       4.544984  32.00628       6.431108  16.97583       6.424055  101.9321 10.54942 71.86887 15.40858 30.06322       18.67390 
1 1 1 17  13 3  o 69.46004 10.71710  16.08028       4.339547  18.00381       5.619558  13.23874       6.830140  76.01795 12.36060 62.90213 17.51116 13.11583       21.43420 
1 1 1 17  13 4  f 101.1200 9.964679  34.38423       5.490137  41.57983       7.229772  24.58275       8.437945  116.1821 10.40493 86.05798 16.99755 30.12414       19.92936 
1 1 1 17  13 5  o 48.88897 11.35437  7.503204       3.757838  7.707806       4.698293  7.139896       6.260705  48.90329 14.79848 48.87465 17.22475 0.2864075E-01  22.70874 
1 1 1 17  13 6  o 58.30313 11.06266  11.69385       4.033907  14.18083       5.180078  7.861838       6.430042  66.05624 13.56631 50.55002 17.47812 15.50622       22.12531 
1 1 1 17  13 7  o 55.30233 10.82136  10.41927       3.823982  12.93068       4.965739  6.759961       5.994120  62.96222 13.58601 47.64243 16.84720 15.31979       21.64273 
1 1 1 17  13 8  o 89.54248 11.49905  25.93102       5.992451  31.09565       9.021755  21.85344       8.016281  98.45282 15.32204 80.63213 17.15074 17.82069       22.99810 
1 1 1 17  13 9  o 69.64420 11.00507  15.77792       4.396518  14.09184       5.637865  18.39436       7.023143  65.21522 14.79476 74.07319 16.29607 -8.857971      22.01015 
1 1 1 17  13 10 o 157.3064 12.39571  77.91055       11.66176  77.91055       11.66176  0.000000       0.000000  157.3064 12.39571 ?        ?        ?              ?        
1 1 1 17  13 11 o 67.63882 16.01606  15.49031       6.378717  15.49031       6.378717  0.000000       0.000000  67.63882 16.01606 ?        ?        ?              ?        
1 1 1 17  13 12 o 161.0133 9.406151  81.85395       8.958888  75.43420       11.67884  91.03307       13.96503  153.9351 12.68575 168.0915 13.89153 -14.15642      18.81230 
1 1 1 17  13 13 o 68.21806 13.58515  15.44621       5.285573  13.70511       6.171607  20.23780       10.23826  62.94982 16.27364 73.48630 21.75762 -10.53648      27.17030 
1 1 1 17  13 14 o 65.78701 13.11180  15.10715       4.863756  14.69386       5.564073  16.44595       10.01429  65.68311 14.54769 65.89091 21.81838 -0.2078094     26.22359 
1 1 1 17  13 15 o 105.4126 12.12794  39.79309       6.804947  41.56248       8.313504  36.20055       11.84607  113.1922 12.28065 97.63303 20.91729 15.55917       24.25587 
1 1 1 17  13 16 o 42.40129 13.69900  -0.8256399     7.639298  -5.002781      12.92940  1.414708       9.468833  42.41038 19.93683 42.39220 18.79291 0.1818085E-01  27.39800 
1 1 1 17  13 17 f 48.15502 13.59394  4.759171       6.101263  -1.561160      7.648842  15.81573       10.11663  35.40947 16.18013 60.90057 21.84913 -25.49110      27.18788 
1 1 1 17  13 18 o 49.21858 15.13880  6.704181       8.034904  14.70693       13.38173  2.192340       10.04776  56.39823 23.61963 42.03893 18.94324 14.35930       30.27761 
1 1 1 17  13 19 o 77.86769 16.33010  27.72208       8.042752  41.70208       13.51953  20.06440       10.00590  91.43047 24.30604 64.30492 21.81526 27.12556       32.66021 
1 1 1 17  14 0  o 86.52650 21.53566  26.55085       11.10020  26.55085       11.10020  0.000000       0.000000  86.52650 21.53566 ?        ?        ?              ?        
1 1 1 17  14 1  o 75.79042 13.97001  18.64255       5.922226  23.75457       11.16457  16.64096       6.986085  81.37215 22.28585 70.20869 16.85187 11.16346       27.94002 
1 1 1 17  14 2  o 94.45064 9.732063  28.88187       5.282861  33.63776       7.393003  23.91959       7.551714  103.7042 11.92005 85.19707 15.38716 18.50713       19.46413 
1 1 1 17  14 3  o 97.79404 8.570332  29.93797       5.007686  30.92190       7.279115  29.05388       6.899962  99.26462 12.26134 96.32345 11.97756 2.941170       17.14066 
1 1 1 17  14 4  o 51.91671 10.84672  7.548965       3.984037  2.170311       5.218906  15.06126       6.167781  36.77605 15.00966 67.05737 15.66256 -30.28132      21.69344 
1 1 1 17  14 5  o 94.84169 8.909893  28.41779       4.957170  28.60004       6.439269  28.15264       7.766890  95.71835 11.24851 93.96503 13.82084 1.753326       17.81979 
1 1 1 17  14 6  o 73.00736 12.02595  18.18493       5.153169  18.33983       7.246964  18.02650       7.329093  73.39538 16.86399 72.61935 17.14933 0.7760315      24.05189 
1 1 1 17  14 7  o 156.8614 12.97334  76.64819       10.98681  98.81216       21.49454  68.80942       12.78286  167.8272 21.41507 145.8956 14.65006 21.93158       25.94667 
1 1 1 17  14 8  o 128.2393 12.75623  52.37352       9.783399  52.37352       9.783399  0.000000       0.000000  128.2393 12.75623 ?        ?        ?              ?        
1 1 1 17  14 9  o 55.02049 13.05679  10.65654       5.443325  14.00744       6.477596  2.603751       10.04167  63.54901 16.79135 46.49198 19.99924 17.05703       26.11358 
1 1 1 17  14 10 o 54.98330 13.74720  7.494337       5.171811  4.036827       5.973270  17.84776       10.33647  41.20056 16.31782 68.76604 22.12852 -27.56549      27.49441 
1 1 1 17  14 11 o 43.07100 16.51177  5.174278       5.958121  5.174278       5.958121  0.000000       0.000000  43.07100 16.51177 ?        ?        ?              ?        
1 1 1 17  14 12 o 56.20747 13.04013  8.592162       4.935571  4.130825       5.837907  19.77149       9.241287  40.61465 16.11727 71.80028 20.50400 -31.18562      26.08026 
1 1 1 17  14 13 o 53.27002 12.53382  10.37118       4.651946  11.16312       5.829181  8.982222       7.719809  55.60857 16.40452 50.93147 18.95463 4.677097       25.06763 
1 1 1 17  14 14 o 40.25455 11.48963  4.086167       4.390990  6.157288       5.575002  0.7019853      7.126382  43.42477 16.11825 37.08433 16.37829 6.340439       22.97926 
1 1 1 17  14 15 o 38.23228 11.43094  1.511422       3.977623  -0.5860381     4.588990  7.847643       7.976006  28.98256 12.95063 47.48199 18.84002 -18.49943      22.86187 
1 1 1 17  14 16 o 85.81937 11.95937  28.59242       5.814253  30.17029       7.434575  26.10768       9.329552  92.91975 13.37833 78.71898 19.82741 14.20077       23.91873 
1 1 1 17  14 17 f 50.58803 19.20542  11.06151       8.011423  0.000000       0.000000  11.06151       8.011423  ?        ?        50.58803 19.20542 ?              ?        
1 1 1 17  15 0  o 66.71378 13.89358  15.62592       5.587786  16.54552       10.35921  15.24857       6.635949  67.05832 22.19026 66.36923 16.72479 0.6890869      27.78716 
1 1 1 17  15 1  o 80.96326 13.58784  25.38873       6.791704  14.24652       11.31172  31.66971       8.492918  63.29529 23.04822 98.63123 14.39780 -35.33595      27.17567 
1 1 1 17  15 2  o 91.07378 12.65287  28.57641       6.615767  32.27412       9.985012  25.68285       8.832796  96.32546 17.99420 85.82209 17.79296 10.50337       25.30574 
1 1 1 17  15 3  o 39.60669 12.17572  0.9325395      4.910459  1.722572       9.226898  0.6203667      5.800039  43.95833 19.03913 35.25504 15.18237 8.703293       24.35144 
1 1 1 17  15 4  o 39.68527 16.13322  3.146863       5.999548  0.000000       0.000000  3.146863       5.999548  ?        ?        39.68527 16.13322 ?              ?        
1 1 1 17  15 5  o 43.44461 16.78500  5.107851       6.190941  0.000000       0.000000  5.107851       6.190941  ?        ?        43.44461 16.78500 ?              ?        
1 1 1 17  15 6  o 45.08514 17.03816  5.979542       6.287046  5.979542       6.287046  0.000000       0.000000  45.08514 17.03816 ?        ?        ?              ?        
1 1 1 17  15 7  o 55.61948 12.20508  10.95277       4.496486  12.08637       6.415038  9.857946       6.304388  58.17653 17.22206 53.06242 17.29904 5.114109       24.41016 
1 1 1 17  15 8  o 103.9229 10.80151  36.74138       6.639449  37.84830       8.886387  35.34265       9.989283  106.7400 13.92040 101.1059 16.52006 5.634132       21.60301 
1 1 1 17  15 9  o 35.81419 11.29616  -0.4622915     4.919024  0.7321923      6.529314  -2.030095      7.480373  36.36286 15.87954 35.26553 16.07025 1.097332       22.59231 
1 1 1 17  15 10 o 41.40000 11.59677  3.559163       4.865349  8.745054       6.192226  -4.807671      7.865306  49.51912 17.15014 33.28089 15.61452 16.23823       23.19354 
1 1 1 17  15 11 o 47.56718 12.72187  6.525153       5.249505  1.374933       6.976597  13.24654       7.970033  37.43611 16.37955 57.69825 19.47035 -20.26215      25.44374 
1 1 1 17  15 12 o 64.21498 16.36496  15.59843       6.303208  15.59843       6.303208  0.000000       0.000000  64.21498 16.36496 ?        ?        ?              ?        
1 1 1 17  15 13 o 40.10061 12.70405  -0.3149883     5.991972  9.186238       10.40311  -5.031877      7.329949  49.31520 20.74824 30.88601 14.66568 18.42919       25.40810 
1 1 1 17  15 14 o 62.62955 12.63030  14.33229       4.845781  9.595946       5.864686  24.52357       8.602756  49.03488 16.70114 76.22423 18.95178 -27.18935      25.26061 
1 1 1 17  15 15 o 46.64086 11.01722  7.454684       4.829209  15.95105       6.250629  -5.126717      7.606270  62.67583 16.46293 30.60590 14.64542 32.06993       22.03444 
1 1 1 17  16 0  o 63.52926 13.76784  15.52645       5.584311  14.94121       9.808109  15.80716       6.792815  61.39419 21.56600 65.66434 17.12078 -4.270149      27.53567 
1 1 1 17  16 1  f 52.38471 19.35130  9.781394       8.016819  9.781394       8.016819  0.000000       0.000000  52.38471 19.35130 ?        ?        ?              ?        
1 1 1 17  16 2  o 55.41299 17.49762  11.31643       6.486301  0.000000       0.000000  11.31643       6.486301  ?        ?        55.41299 17.49762 ?              ?        
1 1 1 17  16 3  o 74.24450 13.56056  18.88500       5.799393  18.88500       5.799393  0.000000       0.000000  74.24450 13.56056 ?        ?        ?              ?        
1 1 1 17  16 4  o 49.19476 16.63338  8.665735       5.816777  8.665735       5.816777  0.000000       0.000000  49.19476 16.63338 ?        ?        ?              ?        
1 1 1 17  16 5  o 41.19980 11.58624  4.787316       4.276096  4.211910       6.364365  5.260819       5.773367  40.65484 16.58196 41.74475 16.18648 -1.089912      23.17248 
1 1 1 17  16 6  o 52.12863 12.61328  10.26053       4.770257  11.85040       6.746275  8.670773       6.746049  55.45095 17.88064 48.80631 17.79499 6.644634       25.22656 
1 1 1 17  16 7  o 60.20425 12.08490  14.04883       4.767794  18.50530       6.696760  9.468006       6.789555  70.40009 16.23681 50.00842 17.90378 20.39167       24.16980 
1 1 1 17  16 8  o 42.14339 11.45157  5.131483       4.398601  0.3777548      6.319689  9.598221       6.125955  34.29837 15.27111 49.98842 17.06890 -15.69005      22.90314 
1 1 1 17  16 9  o 37.29558 11.21833  0.9349993      4.709362  -4.747341      6.400193  7.643949       6.954353  28.92256 13.72483 45.66860 17.74916 -16.74604      22.43666 
1 1 1 17  16 10 o 44.23743 13.38698  6.256280       6.100296  6.089695       10.61383  6.338454       7.454574  45.17678 19.96837 43.29808 17.83562 1.878704       26.77397 
1 1 1 17  16 11 o 32.92333 11.05107  -3.483329      5.663496  -8.262123      10.32597  -1.427263      6.773143  33.54773 16.29930 32.29893 14.92775 1.248791       22.10214 
1 1 1 17  17 0  o 39.38018 15.55359  4.916373       5.412898  0.000000       0.000000  4.916373       5.412898  ?        ?        39.38018 15.55359 ?              ?        
1 1 1 17  17 1  o 44.46590 18.59366  6.624768       8.274652  6.624768       8.274652  0.000000       0.000000  44.46590 18.59366 ?        ?        ?              ?        
1 1 1 17  17 2  o 48.60511 12.34560  7.367982       4.536880  16.27825       8.025483  3.183108       5.500054  60.93588 19.48696 36.27435 15.16292 24.66153       24.69121 
1 1 1 17  17 3  o 31.93241 10.30641  -0.3921322     4.128603  -5.815987      8.471076  1.297600       4.728174  32.23459 15.43288 31.63023 13.66436 0.6043606      20.61282 
1 1 1 17  17 4  o 29.48301 9.565271  -1.496991      3.860885  -3.530170      5.929387  -0.4140422E-03 5.087113  28.52275 13.43702 30.44327 13.61706 -1.920521      19.13054 
1 1 1 17  17 5  o 42.91583 10.53821  4.692898       3.943691  13.45208       5.990386  -2.007324      5.239230  57.59288 16.52774 28.23878 13.07858 29.35410       21.07642 
1 1 1 17  17 6  o 35.07169 10.49009  2.909600       3.771994  3.156098       5.678866  2.714991       5.045872  35.91745 15.23202 34.22591 14.42754 1.691540       20.98018 
1 1 1 18  0  0  o 194.6565 26.44141  132.9000       25.83876  95.95161       37.96194  164.7932       35.26949  160.5848 45.62527 228.7281 26.73812 -0.000000      0.000000 
1 1 1 18  0  1  o 94.77583 20.38224  41.33904       10.05081  19.49184       22.09560  47.03892       11.28602  67.55661 37.37214 121.9951 16.28086 -0.000000      0.000000 
1 1 1 18  0  2  o 149.9227 23.41367  83.68530       16.89363  60.41771       27.70188  97.46217       21.31615  123.6959 41.84182 176.1494 21.02528 -0.000000      0.000000 
1 1 1 18  0  3  o 47.00676 19.18245  8.525958       7.981016  -1.752038      19.62119  10.56357       8.736387  45.29613 29.57239 48.71738 24.44052 -0.000000      0.000000 
1 1 1 18  0  4  o 235.1135 20.07704  175.0881       24.73744  252.8917       37.00729  112.2432       33.26001  286.8497 21.86389 183.3773 33.67967 -0.000000      0.000000 
1 1 1 18  0  5  f 379.0134 31.89283  469.0646       68.08330  549.8500       96.85898  390.1683       95.71979  415.8055 39.78636 342.2213 49.85635 -0.000000      0.000000 
1 1 1 18  0  6  f 396.4529 35.98765  528.9747       75.66814  685.8459       107.7160  376.1449       106.3195  465.1989 39.36493 327.7069 60.25650 -0.000000      0.000000 
1 1 1 18  0  7  o 230.5375 18.82918  166.6227       24.02150  162.8147       30.00917  173.4147       40.07789  228.5779 22.44896 232.4971 30.23568 -0.000000      0.000000 
1 1 1 18  0  8  o 54.59832 20.70777  10.47295       10.41490  21.43597       14.90020  0.000000       14.56336  69.08981 32.29932 40.10683 25.92297 -0.000000      0.000000 
1 1 1 18  0  9  o 65.65342 19.35137  19.08132       8.800452  26.15577       11.43798  8.817060       13.77740  82.69193 26.27440 48.61490 28.41757 -0.000000      0.000000 
1 1 1 18  0  10 o 307.3055 27.73936  338.2732       37.67368  368.0684       43.86377  254.4877       73.55580  346.0287 21.38279 268.5823 51.19243 -0.000000      0.000000 
1 1 1 18  0  11 o 137.3573 22.59889  68.30190       13.39168  69.80917       15.28628  63.32687       27.77183  148.7751 17.86156 125.9395 41.51873 -0.000000      0.000000 
1 1 1 18  0  12 f 31.03402 16.15378  -22.41746      10.33692  -21.52399      11.26237  -27.19352      26.03905  22.26308 16.10281 39.80495 28.00854 -0.000000      0.000000 
1 1 1 18  0  13 o 34.22978 22.58732  -2.053937      11.91680  -2.053937      11.91680  0.000000       0.000000  34.22978 22.58732 34.22978 22.58732 -0.000000      0.000000 
1 1 1 18  0  14 o 34.43171 22.60895  -1.381007      11.71457  -1.381007      11.71457  0.000000       0.000000  34.43171 22.60895 34.43171 22.60895 -0.000000      0.000000 
1 1 1 18  0  15 o 25.53247 17.58363  -6.226152      8.873490  -6.226152      8.873490  0.000000       0.000000  25.53247 17.58363 25.53247 17.58363 -0.000000      0.000000 
1 1 1 18  0  16 o 182.8665 40.44297  123.2070       38.67864  0.000000       0.000000  123.2070       38.67864  182.8665 40.44297 182.8665 40.44297 -0.000000      0.000000 
1 1 1 18  0  17 o 106.3139 42.99756  52.16047       26.72368  0.000000       0.000000  52.16047       26.72368  106.3139 42.99756 106.3139 42.99756 -0.000000      0.000000 
1 1 1 18  0  18 o 68.64845 23.80764  17.81879       8.471179  16.24593       9.005471  29.90637       24.96499  61.08954 25.00343 76.20737 40.52214 -0.000000      0.000000 
1 1 1 18  0  19 o 36.30096 15.93523  3.497111       6.654381  7.260881       6.879223  -51.27355      26.24230  39.94893 21.26200 32.65298 23.74138 -0.000000      0.000000 
1 1 1 18  0  20 o 37.94328 17.15750  1.532321       8.980312  6.760148       10.27248  -15.41456      18.49523  41.30830 24.35295 34.57826 24.17546 -0.000000      0.000000 
1 1 1 18  0  21 o 187.1636 19.79700  114.4978       15.09449  111.6061       16.61073  128.2032       36.16244  188.8570 14.92073 185.4703 36.67503 -0.000000      0.000000 
1 1 1 18  0  22 o 81.75629 22.50265  29.97892       9.193211  30.33924       9.787827  27.28081       26.78397  93.05079 20.04389 70.46178 40.29541 -0.000000      0.000000 
1 1 1 18  0  23 o 252.2345 27.48442  255.7144       24.93451  268.8379       27.66201  198.8386       57.58680  293.0045 15.89252 211.4645 52.62129 -0.000000      0.000000 
1 1 1 18  0  24 o 50.42028 22.54217  6.267712       8.245154  4.770316       8.605608  23.02737       28.79027  36.06674 21.78392 64.77381 39.47224 -0.000000      0.000000 
1 1 1 18  0  25 o 43.92130 19.76026  6.711379       7.869042  7.321465       8.219013  0.1759203E-02  27.25670  39.67709 22.46746 48.16550 32.51284 -0.000000      0.000000 
1 1 1 18  0  26 o 45.96096 24.40881  10.82754       9.048879  10.82754       9.048879  0.000000       0.000000  45.96096 24.40881 45.96096 24.40881 -0.000000      0.000000 
1 1 1 18  0  27 o 33.43039 16.36766  0.9952818      6.555884  2.531601       6.707515  -31.83701      31.00784  29.35685 18.40867 37.50393 27.06884 -0.000000      0.000000 
1 1 1 18  0  28 o 30.94774 19.37357  3.452572       7.396230  3.452572       7.396230  0.000000       0.000000  30.94774 19.37357 30.94774 19.37357 -0.000000      0.000000 
1 1 1 18  0  29 o 39.27561 27.93124  -4.098502      28.29874  0.000000       0.000000  -4.098502      28.29874  39.27561 27.93124 39.27561 27.93124 -0.000000      0.000000 
1 1 1 18  1  0  o 169.2407 11.63015  86.73818       11.73777  79.24883       16.60237  94.22274       16.59705  161.8435 17.15255 176.6380 15.71088 -14.79453      23.26030 
1 1 1 18  1  1  o 50.15466 11.95620  7.417694       4.243110  1.505286       8.473181  9.396598       4.902038  45.43850 18.89200 54.87082 14.65929 -9.432320      23.91239 
1 1 1 18  1  2  o 119.8924 11.40858  44.21706       7.783861  40.82965       12.92750  46.14361       9.749224  116.0112 18.63238 123.7737 13.17029 -7.762466      22.81715 
1 1 1 18  1  3  o 287.7851 17.82940  255.4991       30.55925  235.8407       43.97260  273.8625       42.49965  276.6046 26.58132 298.9656 23.76938 -22.36105      35.65880 
1 1 1 18  1  4  o 223.9000 15.10561  152.2480       19.97785  187.5999       29.40194  121.9287       27.22891  248.2449 19.80384 199.5551 22.81503 48.68974       30.21121 
1 1 1 18  1  5  o 74.20341 15.29506  15.38951       5.948423  19.76990       14.10412  14.44178       6.560435  80.68681 25.83659 67.72002 16.37760 12.96679       30.59011 
1 1 1 18  1  6  o 55.22018 15.67477  4.915215       6.583489  5.364686       14.90619  4.806292       7.337965  62.56230 25.43128 47.87807 18.33149 14.68423       31.34953 
1 1 1 18  1  7  o 125.0912 13.35340  50.05028       8.614396  44.80363       15.96463  52.20536       10.23177  118.6824 23.32364 131.4999 13.01005 -12.81750      26.70681 
1 1 1 18  1  8  o 139.8658 12.82020  58.59145       9.573331  62.13627       18.47293  57.28985       11.19376  142.0985 21.73701 137.6331 13.59900 4.465378       25.64040 
1 1 1 18  1  9  o 106.3044 18.56093  25.37506       8.787808  57.80919       24.50447  20.58810       9.413995  132.2425 31.44364 80.36634 19.73145 51.87614       37.12186 
1 1 1 18  1  10 o 176.6311 12.51348  98.77926       12.60824  82.41843       20.10542  109.3837       16.18654  163.4460 20.56802 189.8163 14.25851 -26.37035      25.02696 
1 1 1 18  1  11 o 88.40544 14.67997  24.98954       7.632233  28.27335       11.18405  22.12736       10.44140  93.88772 20.49317 82.92317 21.02466 10.96455       29.35995 
1 1 1 18  1  12 o 231.1943 11.80881  164.0950       16.23296  164.0120       24.27997  164.1620       21.82889  230.8140 17.58894 231.5746 15.76139 -0.7605743     23.61762 
1 1 1 18  1  13 o 186.8172 12.01083  105.3673       12.98869  116.6321       21.66585  99.04737       16.22827  193.8490 18.68813 179.7854 15.09286 14.06364       24.02167 
1 1 1 18  1  14 o 184.3036 13.26708  105.5639       14.55223  120.9132       21.26007  92.03278       19.96120  197.1526 18.03083 171.4546 19.46665 25.69809       26.53415 
1 1 1 18  1  15 o 286.7979 18.50577  257.7804       31.74164  257.7804       31.74164  0.000000       0.000000  286.7979 18.50577 ?        ?        ?              ?        
1 1 1 18  1  16 o 203.6227 21.92710  142.2314       26.65799  152.8306       38.97700  132.9158       36.54098  210.8079 30.91542 196.4375 31.10351 14.37039       43.85421 
1 1 1 18  1  17 o 201.0480 20.66895  148.6405       18.10290  122.0279       39.81916  155.5741       20.32477  178.4593 38.44340 223.6366 15.19625 -45.17731      41.33789 
1 1 1 18  1  18 o 80.40240 20.12216  14.55482       9.991695  9.280238       11.05087  38.18130       23.38849  59.36670 22.55192 101.4381 33.33190 -42.07138      40.24432 
1 1 1 18  1  19 o 136.7313 10.43344  56.55021       8.373971  69.51754       13.51590  48.47144       10.66822  148.8469 15.18304 124.6156 14.31439 24.23129       20.86688 
1 1 1 18  1  20 o 45.13732 12.99616  2.708136       5.852774  -4.897059      9.730402  7.019471       7.326245  39.90648 18.24062 50.36816 18.51704 -10.46167      25.99233 
1 1 1 18  1  21 o 71.92264 10.98017  14.76820       5.893520  -2.217389      7.990294  35.03428       8.727851  38.18291 17.07335 105.6624 13.81149 -67.47945      21.96035 
1 1 1 18  1  22 o 59.33800 13.81525  10.69712       5.856568  16.59518       8.891313  6.177059       7.783648  69.53537 20.18851 49.14063 18.86447 20.39474       27.63049 
1 1 1 18  1  23 o 51.51391 12.28502  4.293826       5.734324  -7.784513      8.012232  16.97739       8.210520  32.80166 15.50364 70.22615 19.06106 -37.42449      24.57004 
1 1 1 18  1  24 o 193.4924 9.520008  119.4661       10.98199  126.9230       15.32650  111.5977       15.74366  200.2804 12.79553 186.7045 14.09953 13.57596       19.04002 
1 1 1 18  1  25 o 91.46581 11.90955  28.29388       6.345486  33.05191       9.188906  23.95656       8.773262  100.2757 15.32222 82.65593 18.23675 17.61976       23.81910 
1 1 1 18  1  26 o 51.32831 13.08647  7.660378       5.484941  2.244557       7.443762  14.09404       8.113152  40.80113 17.37553 61.85549 19.57328 -21.05436      26.17293 
1 1 1 18  1  27 o 54.75156 13.59145  10.78045       5.575206  14.71734       8.370963  7.641970       7.474106  61.35655 19.93033 48.14658 18.48492 13.20996       27.18291 
1 1 1 18  1  28 o 43.28201 14.30021  1.895133       6.678549  2.723589       7.048904  -5.373055      20.87853  38.78956 16.72079 47.77447 23.20342 -8.984913      28.60041 
1 1 1 18  1  29 o 42.65058 21.32300  -16.66448      22.60955  -16.66448      22.60955  0.000000       0.000000  42.65058 21.32300 ?        ?        ?              ?        
1 1 1 18  2  0  o 261.2149 14.65241  209.2146       22.17050  201.6981       35.76989  213.9035       28.25157  256.7593 23.29405 265.6704 17.78087 -8.911102      29.30482 
1 1 1 18  2  1  o 316.0508 17.17590  309.9370       30.75781  294.3769       51.87836  318.3713       38.19477  308.5240 28.11584 323.5776 19.73691 -15.05356      34.35180 
1 1 1 18  2  2  o 122.8844 13.40181  52.35385       8.349629  33.36472       14.43640  61.89902       10.23525  102.3470 24.00096 143.4219 11.93264 -41.07491      26.80362 
1 1 1 18  2  3  o 143.4746 14.40377  69.91203       10.35857  49.99280       18.65860  78.78642       12.45408  125.2497 25.76869 161.6995 12.87825 -36.44977      28.80754 
1 1 1 18  2  4  o 353.5109 10.47801  381.1774       21.82425  354.4691       33.16970  401.5661       28.98094  342.1233 16.21111 364.8986 13.27988 -22.77530      20.95603 
1 1 1 18  2  5  o 269.4431 14.27728  217.1646       11.82339  226.9197       44.47377  216.4227       12.26475  270.2630 27.51510 268.6232 7.634294 1.639832       28.55456 
1 1 1 18  2  6  o 131.1161 14.30657  52.03031       9.138616  55.89565       19.30306  50.91368       10.37498  132.3867 25.30249 129.8456 13.36022 2.541122       28.61314 
1 1 1 18  2  7  o 170.6328 10.81128  83.56654       9.917158  99.18281       19.41249  78.05167       11.53613  180.3924 17.99355 160.8733 11.99029 19.51906       21.62255 
1 1 1 18  2  8  o 136.6361 14.87459  64.49213       9.713840  46.91611       18.99273  70.71837       11.30420  120.2433 27.06389 153.0290 12.35150 -32.78566      29.74918 
1 1 1 18  2  9  o 279.4068 16.26387  249.0683       25.14041  222.4516       43.50392  262.4138       30.80495  265.7743 27.36964 293.0393 17.57714 -27.26505      32.52773 
1 1 1 18  2  10 o 228.2193 15.86653  175.1774       19.34453  127.0299       33.11480  200.1191       23.83404  200.1712 27.66141 256.2675 15.55099 -56.09630      31.73306 
1 1 1 18  2  11 o 77.43819 16.65537  17.17048       7.089248  21.95996       16.20184  16.03637       7.884038  84.00381 27.74894 70.87256 18.42828 13.13125       33.31074 
1 1 1 18  2  12 o 106.5228 16.54429  44.39672       8.850286  20.78770       19.73439  50.34056       9.901890  84.35910 30.48483 128.6866 12.86585 -44.32745      33.08859 
1 1 1 18  2  13 o 52.01800 15.88399  0.2682710      8.428719  0.8650504      15.13640  0.4859761E-04  10.14759  57.26315 24.59104 46.77285 20.11181 10.49031       31.76797 
1 1 1 18  2  14 o 154.2236 17.70470  74.00260       16.32998  74.00260       16.32998  0.000000       0.000000  154.2236 17.70470 ?        ?        ?              ?        
1 1 1 18  2  15 o 136.4906 33.06097  66.60926       26.70206  66.60926       26.70206  0.000000       0.000000  136.4906 33.06097 ?        ?        ?              ?        
1 1 1 18  2  16 o 318.5976 12.65201  318.8338       23.31937  320.7057       38.07497  317.7101       29.49943  317.3290 20.06243 319.8662 15.42052 -2.537201      25.30402 
1 1 1 18  2  17 o 151.4956 15.36055  59.32253       9.380837  98.29495       28.50129  54.58765       9.934359  169.7213 28.07903 133.2699 12.46411 36.45132       30.72110 
1 1 1 18  2  18 o 106.4628 17.96336  31.37616       7.224671  50.24617       24.47873  29.57558       7.561508  115.0811 33.52245 97.84447 12.92188 17.23667       35.92673 
1 1 1 18  2  19 o 91.80150 16.00207  29.68258       8.838038  35.03889       11.81345  22.87365       13.31936  102.4606 19.99629 81.14239 24.98825 21.31823       32.00413 
1 1 1 18  2  20 o 138.7540 10.59049  58.93147       8.386011  66.65129       14.50289  55.05385       10.27857  144.4709 16.78526 133.0371 12.91854 11.43376       21.18097 
1 1 1 18  2  21 o 84.74168 14.65226  25.56807       7.192358  20.09189       13.12382  27.91886       8.598639  75.72050 24.97252 93.76288 15.33389 -18.04238      29.30452 
1 1 1 18  2  22 o 129.1851 11.97518  57.12495       8.091699  30.12746       11.38067  84.72590       11.50716  93.22481 20.92555 165.1454 11.65079 -71.92056      23.95036 
1 1 1 18  2  23 o 108.1180 10.96246  37.32748       7.032622  44.30607       10.40003  31.44794       9.546021  117.7108 14.77311 98.52512 16.20053 19.18565       21.92491 
1 1 1 18  2  24 o 60.85178 13.45380  13.10988       5.498411  9.227678       9.449913  15.09688       6.760637  55.28362 20.88963 66.41994 16.96004 -11.13632      26.90761 
1 1 1 18  2  25 o 167.7057 10.00203  91.94019       9.889081  88.02187       15.06508  94.90689       13.10867  163.2672 15.42859 172.1443 12.73268 -8.877106      20.00407 
1 1 1 18  2  26 o 59.04050 12.62764  10.32715       5.485212  22.38645       8.624032  2.134225       7.108348  78.19949 18.69366 39.88151 16.98163 38.31798       25.25527 
1 1 1 18  2  27 o 86.61378 17.54396  36.91385       8.977232  37.72694       9.401396  28.50812       30.22814  104.4570 15.04903 68.77058 31.69683 35.68642       35.08792 
1 1 1 18  2  28 f 68.61397 20.38354  16.51270       8.584313  11.87387       8.949848  69.84690       30.34690  53.43060 20.29561 83.79734 35.35596 -30.36674      40.76709 
1 1 1 18  2  29 f 26.07499 8.954930  -7.262784      4.390779  -6.835874      6.019605  -7.748158      6.418580  25.89608 12.54988 26.25390 12.77747 -0.3578186     17.90986 
1 1 1 18  3  0  o 250.4149 12.60134  195.1841       17.95608  173.0329       29.43750  208.3092       22.65973  238.1749 20.66610 262.6548 14.42524 -24.47986      25.20268 
1 1 1 18  3  1  o 313.4482 14.73099  296.0556       26.37816  312.7663       44.96298  287.2859       32.57244  319.2255 23.55110 307.6710 17.70180 11.55450       29.46198 
1 1 1 18  3  2  o 100.2698 12.21348  33.39929       5.936405  26.78403       11.94995  35.56670       6.840114  91.77273 22.04781 108.7668 10.51528 -16.99406      24.42697 
1 1 1 18  3  3  o 143.5159 10.58974  62.66308       8.480446  61.22847       14.87947  63.35329       10.32081  141.9953 17.52134 145.0366 11.89843 -3.041351      21.17947 
1 1 1 18  3  4  o 276.2529 16.24473  247.6021       24.49969  198.8712       42.01683  272.7055       30.15696  252.7595 27.79518 299.7463 16.82238 -46.98682      32.48945 
1 1 1 18  3  5  o 119.4454 12.33408  43.62394       6.828840  44.73228       15.24036  43.34551       7.638563  118.8760 22.25448 120.0149 10.64217 -1.138954      24.66815 
1 1 1 18  3  6  o 415.0990 23.68659  578.4312       52.56499  475.3513       93.31213  626.3474       63.61984  379.9914 41.05991 450.2066 23.62841 -70.21515      47.37318 
1 1 1 18  3  7  f 270.0470 13.81937  219.4785       20.92846  234.9727       37.14487  212.2722       25.33206  275.8422 22.51603 264.2518 16.02899 11.59042       27.63874 
1 1 1 18  3  8  o 316.1987 17.60813  330.3889       29.97865  263.7259       52.36116  362.8969       36.56470  287.8060 30.42027 344.5914 17.74236 -56.78540      35.21625 
1 1 1 18  3  9  o 234.7356 10.75317  140.2815       10.71625  210.1792       30.38441  130.3518       11.45216  261.3597 19.43864 208.1115 9.201208 53.24817       21.50634 
1 1 1 18  3  10 o 99.56312 14.78652  29.09247       6.292449  34.62065       16.90980  28.20393       6.779304  102.5744 27.14278 96.55180 11.74028 6.022644       29.57304 
1 1 1 18  3  11 o 439.6233 55.92203  987.7740       101.1717  742.1871       239.7242  1040.996       111.5971  318.1637 106.7852 561.0829 33.25673 -242.9192      111.8441 
1 1 1 18  3  12 o 85.45595 19.57045  22.98212       10.26522  21.07557       22.05137  23.50958       11.59859  86.05412 32.03350 84.85777 22.49144 1.196358       39.14090 
1 1 1 18  3  13 f 120.1316 13.43979  43.92772       9.367271  49.72664       15.58785  40.64992       11.71936  125.6981 20.73535 114.5651 17.10431 11.13304       26.87958 
1 1 1 18  3  14 o 81.08204 27.97182  20.82271       16.46448  20.82271       16.46448  0.000000       0.000000  81.08204 27.97182 ?        ?        ?              ?        
1 1 1 18  3  15 o 343.7761 12.51545  370.4218       25.72633  366.1034       36.60363  374.6374       36.16537  341.6014 17.91671 345.9509 17.47963 -4.349457      25.03090 
1 1 1 18  3  16 o 85.76676 13.46181  21.80077       6.431213  32.79238       11.48778  16.78338       7.761478  99.92577 19.92159 71.60775 18.11108 28.31802       26.92362 
1 1 1 18  3  17 o 150.2450 10.38362  72.32613       8.354289  65.12618       15.30680  75.38084       9.970243  143.3647 17.85237 157.1253 10.60995 -13.76062      20.76724 
1 1 1 18  3  18 o 98.50644 13.80500  23.84049       5.996886  46.40027       16.24356  20.28041       6.452734  116.1330 24.17345 80.87987 13.34004 35.25315       27.61001 
1 1 1 18  3  19 o 126.5519 9.961420  51.31341       7.078655  45.94514       11.90896  54.24627       8.802421  120.2592 16.55804 132.8445 11.07929 -12.58532      19.92284 
1 1 1 18  3  20 o 147.9494 13.08486  67.33222       11.03467  59.44955       13.40902  83.87016       19.42230  136.4775 16.42818 159.4212 20.37080 -22.94371      26.16973 
1 1 1 18  3  21 o 98.85290 12.01080  33.74570       6.113128  27.62803       11.16032  36.36801       7.306775  89.27854 21.21493 108.4273 11.26785 -19.14871      24.02160 
1 1 1 18  3  22 o 194.4789 9.565325  118.4032       10.95770  123.9408       17.18368  114.6082       14.22521  197.5039 14.54769 191.4539 12.42362 6.049957       19.13065 
1 1 1 18  3  23 o 81.18101 13.69130  15.57558       5.527727  39.96149       13.28348  10.46827       6.079084  106.3780 21.61629 55.98400 16.80900 50.39402       27.38259 
1 1 1 18  3  24 o 62.18859 13.45182  14.29085       5.699142  7.053157       10.51378  17.30243       6.781971  53.06082 21.43279 71.31637 16.26165 -18.25555      26.90364 
1 1 1 18  3  25 o 63.91166 13.65158  11.26466       5.500269  25.34039       10.48401  5.919146       6.460811  82.38459 21.16544 45.43873 17.24781 36.94586       27.30317 
1 1 1 18  3  26 o 128.7130 17.06063  63.32827       11.19195  60.06260       12.97260  72.83498       22.13376  131.7666 16.46172 125.6593 29.88765 6.107285       34.12125 
1 1 1 18  3  27 o 45.37561 12.24477  6.851428       4.608540  5.436315       7.527539  7.699838       5.828545  44.00882 18.00136 46.74241 16.60388 -2.733597      24.48954 
1 1 1 18  3  28 o 77.21281 12.33974  23.87054       5.589576  19.89276       8.273834  27.21023       7.581210  68.67049 19.32865 85.75514 15.34536 -17.08465      24.67949 
1 1 1 18  3  29 o 60.17105 12.85888  15.22933       5.099771  21.17048       7.890420  10.96695       6.683291  69.86698 18.56651 50.47511 17.79574 19.39187       25.71777 
1 1 1 18  4  0  o 131.6537 11.08753  52.63813       8.663093  53.63520       11.62271  51.39176       12.99471  133.1738 14.59293 130.1336 16.69670 3.040207       22.17506 
1 1 1 18  4  1  o 258.6296 15.08353  229.5728       20.35187  143.8752       34.41553  275.6575       25.23763  215.2307 26.73647 302.0285 13.97186 -86.79785      30.16707 
1 1 1 18  4  2  o 144.4768 9.434526  64.38650       7.793564  58.06895       12.72093  68.18267       9.860917  138.4516 15.36295 150.5020 10.95541 -12.05045      18.86905 
1 1 1 18  4  3  o 529.4869 27.61306  955.0110       78.27148  791.9362       138.4726  1031.578       94.88368  483.9866 47.83924 574.9873 27.59224 -91.00070      55.22612 
1 1 1 18  4  4  o 361.5606 13.62973  354.2978       3.811023  448.7444       61.66401  353.9357       3.818322  379.1204 27.19621 344.0008 1.855952 35.11957       27.25946 
1 1 1 18  4  5  o 147.8334 10.97971  70.88074       8.966364  51.93391       14.58565  82.39034       11.36809  130.3618 18.70807 165.3049 11.49888 -34.94316      21.95942 
1 1 1 18  4  6  o 155.4762 11.28110  73.76067       9.562724  72.89369       17.52466  74.12827       11.41138  154.2806 18.99294 156.6718 12.17871 -2.391220      22.56219 
1 1 1 18  4  7  o 121.2532 12.42120  46.38169       7.320072  44.04012       15.01077  47.11227       8.384610  117.5511 22.16444 124.9553 11.21971 -7.404282      24.84239 
1 1 1 18  4  8  o 301.4045 14.25138  286.8308       24.99285  221.7053       36.37476  345.0717       34.39844  266.9319 22.78523 335.8770 17.12427 -68.94516      28.50276 
1 1 1 18  4  9  o 66.69314 14.21953  7.245415       5.053472  27.43719       13.04611  3.680939       5.481400  91.90112 23.61049 41.48515 15.85322 50.41597       28.43905 
1 1 1 18  4  10 f 113.6686 20.36497  41.90020       7.548666  38.47221       32.58795  42.09457       7.759718  109.3692 39.21683 117.9680 10.99855 -8.598846      40.72994 
1 1 1 18  4  11 o 155.8778 17.43897  74.11304       10.83063  84.60458       29.59394  72.49052       11.63802  157.3593 32.52106 154.3962 12.60365 2.963165       34.87794 
1 1 1 18  4  12 o 277.4839 19.92445  246.3769       28.35572  240.9632       32.58838  263.2511       57.53489  277.5426 19.63301 277.4253 34.67679 0.1173096      39.84890 
1 1 1 18  4  13 o 172.7744 20.62787  94.34541       21.31473  94.34541       21.31473  0.000000       0.000000  172.7744 20.62787 ?        ?        ?              ?        
1 1 1 18  4  14 o 191.8648 11.09557  117.5075       12.26101  97.80608       19.04709  131.4479       16.02202  176.6306 18.03085 207.0990 12.93579 -30.46835      22.19113 
1 1 1 18  4  15 o 62.45280 14.79092  9.321277       6.563956  20.33991       11.34788  3.780957       8.046708  78.15111 22.84142 46.75449 18.79773 31.39662       29.58183 
1 1 1 18  4  16 o 116.0778 11.57151  47.42491       6.933187  26.23062       10.70269  62.75000       9.100918  88.74546 20.56707 143.4101 10.61107 -54.66462      23.14301 
1 1 1 18  4  17 o 114.2479 11.48079  35.58230       6.426054  51.54345       14.96029  31.97110       7.115965  126.4652 19.77985 102.0306 11.66157 24.43452       22.96159 
1 1 1 18  4  18 o 154.7013 11.72848  74.68995       9.140842  78.04108       19.02338  73.68394       10.42295  154.5563 20.58044 154.8463 11.25495 -0.2899323     23.45695 
1 1 1 18  4  19 o 129.4956 10.86807  55.47426       7.638977  46.11869       13.30727  60.07239       9.329209  119.3242 18.64722 139.6670 11.16875 -20.34280      21.73614 
1 1 1 18  4  20 o 197.6487 9.823271  121.8457       11.43454  127.6276       17.94708  117.8949       14.83541  200.8241 14.94279 194.4732 12.75538 6.350937       19.64654 
1 1 1 18  4  21 o 62.79095 13.49900  12.23589       6.536296  0.5199622      9.641348  22.20040       8.891549  44.74432 19.42076 80.83757 18.75436 -36.09325      26.99799 
1 1 1 18  4  22 o 75.18176 12.12152  16.99223       4.688610  23.65901       9.794518  15.01038       5.340224  82.49423 20.04874 67.86928 13.62985 14.62495       24.24303 
1 1 1 18  4  23 o 63.36001 12.56034  15.02986       6.741995  -13.21966      13.45658  24.49763       7.790281  40.93367 19.55791 85.78635 15.76503 -44.85268      25.12067 
1 1 1 18  4  24 o 63.80312 14.29490  15.71626       5.915244  3.877789       15.35233  17.78014       6.410161  55.02793 24.18145 72.57830 15.25235 -17.55037      28.58980 
1 1 1 18  4  25 o 109.5868 14.72485  46.22506       9.115144  56.07997       12.06794  33.13454       13.90866  129.1795 15.62044 89.99402 24.96572 39.18550       29.44970 
1 1 1 18  4  26 o 64.80140 12.49218  15.12027       4.800029  17.44101       8.161500  13.89304       5.935003  67.39355 19.27700 62.20926 15.89389 5.184292       24.98436 
1 1 1 18  4  27 o 114.4032 16.39919  57.34934       8.614580  54.50888       19.69098  58.02168       9.580015  97.27132 30.45370 131.5350 12.17807 -34.26367      32.79838 
1 1 1 18  4  28 o 49.67988 13.08133  7.331070       4.888251  18.58350       9.417124  3.180919       5.719092  62.81359 21.16440 36.54617 15.38029 26.26743       26.16267 
1 1 1 18  5  0  o 261.0049 13.09709  220.8904       18.93917  166.8891       30.95354  253.2043       23.94430  232.7221 22.23957 289.2876 13.83968 -56.56551      26.19418 
1 1 1 18  5  1  o 261.0792 18.32966  218.9442       26.70788  233.5403       33.11852  191.7971       45.16617  276.0204 20.06242 246.1380 30.68233 29.88246       36.65933 
1 1 1 18  5  2  o 205.1319 10.48807  126.5559       12.45699  131.7399       20.52291  123.5319       15.67475  208.0954 16.49036 202.1685 12.96405 5.926865       20.97615 
1 1 1 18  5  3  f 544.4646 18.26971  928.2534       59.28609  869.2751       85.38654  983.1523       82.38062  526.5517 27.11453 562.3774 24.49350 -35.82574      36.53942 
1 1 1 18  5  4  o 320.7117 12.69879  315.2407       24.25952  302.8690       35.49069  326.0907       33.23643  314.4263 18.87336 326.9972 16.99511 -12.57083      25.39759 
1 1 1 18  5  5  o 87.89116 10.06752  24.00964       4.657742  23.37307       8.583508  24.27530       5.545152  86.02782 17.28312 89.75450 10.33025 -3.726685      20.13505 
1 1 1 18  5  6  o 269.0921 7.760121  219.0099       12.35540  221.9328       16.38719  215.1595       18.80829  271.3667 10.09722 266.8175 11.78661 4.549194       15.52024 
1 1 1 18  5  7  o 233.1368 10.41412  169.8824       12.71693  175.0780       14.90901  156.0076       24.36376  240.8996 10.34824 225.3741 18.07565 15.52550       20.82823 
1 1 1 18  5  8  f 57.48400 12.21717  10.66558       4.215862  6.715991       9.048545  11.76067       4.764607  53.90374 20.42357 61.06426 13.41324 -7.160526      24.43435 
1 1 1 18  5  9  o 250.6389 27.51364  271.2967       23.96992  145.9912       63.15763  292.3829       25.90835  191.5748 53.21977 309.7032 13.98775 -118.1284      55.02728 
1 1 1 18  5  10 o 89.03697 13.46567  23.80847       6.362654  29.65827       12.24946  21.64703       7.445906  95.35429 21.93633 82.71965 15.62352 12.63464       26.93134 
1 1 1 18  5  11 o 55.57112 12.81664  9.756265       4.921883  3.648837       9.520031  11.98425       5.749972  49.89431 20.30750 61.24792 15.64195 -11.35361      25.63328 
1 1 1 18  5  12 f 35.98668 11.61108  -5.237316      5.479234  -1.719511      8.528034  -7.710344      7.150355  40.86089 17.98771 31.11248 14.68709 9.748409       23.22216 
1 1 1 18  5  13 o 128.4608 9.675823  49.32405       7.324086  59.57122       11.62966  42.58831       9.428822  139.1387 13.97567 117.7829 13.38533 21.35590       19.35165 
1 1 1 18  5  14 o 59.15672 14.44426  10.65855       6.329392  4.698622       11.16622  13.48001       7.682866  53.79074 21.95463 64.52268 18.77608 -10.73194      28.88853 
1 1 1 18  5  15 o 53.41670 13.69814  7.438915       6.228786  -3.638788      11.11153  12.51508       7.521714  44.59065 20.02214 62.24275 18.69948 -17.65210      27.39629 
1 1 1 18  5  16 o 107.0675 12.17838  31.45964       5.937017  46.15326       14.63231  28.56389       6.495747  117.5854 21.60327 96.54967 11.24947 21.03574       24.35676 
1 1 1 18  5  17 o 140.5828 13.01193  61.33686       10.75127  75.48265       17.25458  52.35917       13.74589  153.1785 18.83476 127.9872 17.95809 25.19134       26.02386 
1 1 1 18  5  18 o 50.18180 12.39468  8.051139       4.561907  -7.954524      12.51794  10.50238       4.898792  43.53144 20.18053 56.83216 14.39647 -13.30072      24.78936 
1 1 1 18  5  19 o 101.2326 10.98554  31.72174       5.694746  35.53863       11.26285  30.41079       6.600652  103.1689 18.95221 99.29629 11.11495 3.872581       21.97108 
1 1 1 18  5  20 o 141.2472 11.58538  65.46609       9.280672  58.77632       15.25756  69.39482       11.69244  133.6527 19.08803 148.8417 13.13513 -15.18898      23.17077 
1 1 1 18  5  21 o 44.34942 14.17717  -0.2018112E-01 5.114541  1.018130       15.71699  -0.1431552     5.408943  55.08318 24.32551 33.61566 14.56838 21.46751       28.35433 
1 1 1 18  5  22 f 115.8210 16.19601  47.90300       10.57068  46.73024       17.46640  48.58080       13.27854  110.8182 26.67519 120.8238 18.37602 -10.00561      32.39203 
1 1 1 18  5  23 o 175.5620 14.85758  102.2466       14.23015  94.19929       16.77589  122.8913       26.86984  168.6883 16.62854 182.4357 24.62685 -13.74745      29.71515 
1 1 1 18  5  24 o 52.65221 14.79332  7.835029       7.076055  10.41058       9.482289  4.598362       10.62984  56.02791 20.97643 49.27652 20.86526 6.751389       29.58665 
1 1 1 18  5  25 o 165.7712 10.56109  93.78180       10.23724  84.57020       15.59339  100.7595       13.57156  156.1846 16.69384 175.3578 12.94072 -19.17326      21.12218 
1 1 1 18  5  26 o 75.72189 13.51746  22.51411       5.955538  21.82850       10.19273  22.86951       7.338536  71.90594 21.80518 79.53786 15.98188 -7.631920      27.03491 
1 1 1 18  5  27 o 70.28317 10.79088  23.50381       5.215222  3.055854       9.677090  31.87364       6.191248  42.22118 18.84060 98.34518 10.52637 -56.12400      21.58176 
1 1 1 18  5  28 o 117.0741 9.228458  47.12833       6.297106  57.28662       10.41698  41.27859       7.904958  125.3960 13.89031 108.7522 12.15389 16.64378       18.45692 
1 1 1 18  6  0  o 122.9581 8.958298  45.70467       6.547048  39.19045       9.070586  52.78948       9.459500  113.7417 13.33427 132.1746 11.96669 -18.43282      17.91660 
1 1 1 18  6  1  o 231.5992 9.154595  161.6163       12.57965  168.3678       19.18896  156.5280       16.65877  235.6700 13.61448 227.5284 12.24224 8.141586       18.30919 
1 1 1 18  6  2  o 235.8664 16.16727  169.6551       22.80600  169.6551       22.80600  0.000000       0.000000  235.8664 16.16727 ?        ?        ?              ?        
1 1 1 18  6  3  o 116.4671 8.971485  40.04204       6.129553  46.33511       9.904879  36.13622       7.803224  123.6132 13.39794 109.3210 11.93505 14.29219       17.94297 
1 1 1 18  6  4  o 273.7298 10.33066  230.6285       16.26655  217.7030       26.52795  238.4169       20.59216  266.8187 16.62422 280.6410 12.26887 -13.82227      20.66131 
1 1 1 18  6  5  o 316.6940 8.145897  281.2259       11.94655  269.3734       13.10414  339.5595       29.07122  299.4467 7.317166 333.9413 14.55616 -34.49469      16.29179 
1 1 1 18  6  6  o 251.5853 10.29318  194.1506       14.96502  188.1129       24.31663  197.8314       18.98641  247.7665 16.41022 255.4041 12.42993 -7.637665      20.58637 
1 1 1 18  6  7  o 349.2054 22.25375  400.8188       30.92715  396.2470       83.98850  401.5359       33.26450  336.1679 41.77508 362.2429 15.35447 -26.07498      44.50750 
1 1 1 18  6  8  o 97.54262 11.94817  24.65573       5.595353  39.83043       13.12379  21.28452       6.185736  111.4001 20.45192 83.68517 12.35938 27.71489       23.89634 
1 1 1 18  6  9  o 59.69827 19.80599  10.73712       8.250719  10.73712       8.250719  0.000000       0.000000  59.69827 19.80599 ?        ?        ?              ?        
1 1 1 18  6  10 o 53.61683 19.69494  7.505698       8.285509  7.505698       8.285509  0.000000       0.000000  53.61683 19.69494 ?        ?        ?              ?        
1 1 1 18  6  11 o 175.1635 10.01488  95.25110       10.31195  88.49892       15.76956  100.2953       13.62990  169.1820 15.58544 181.1449 12.58115 -11.96284      20.02976 
1 1 1 18  6  12 o 56.79572 14.56436  8.422051       6.085567  11.10050       10.57551  7.096057       7.440985  62.20188 22.33670 51.38956 18.69637 10.81231       29.12873 
1 1 1 18  6  13 o 105.0121 10.67678  32.05119       6.318595  46.91403       10.71609  24.12978       7.823249  123.1121 14.55424 86.91214 15.62527 36.19994       21.35357 
1 1 1 18  6  14 o 86.00685 13.32854  26.87232       6.075788  17.32736       11.99117  30.16927       7.047422  72.82275 23.86353 99.19095 11.87988 -26.36819      26.65707 
1 1 1 18  6  15 f 98.35797 11.56230  24.41588       5.054557  42.34869       13.27987  21.37783       5.465968  113.1386 20.37560 83.57729 10.93535 29.56135       23.12460 
1 1 1 18  6  16 o 242.8899 12.96190  189.4116       16.90376  187.7921       31.52905  190.0649       20.02498  238.4626 22.10774 247.3173 13.53853 -8.854645      25.92381 
1 1 1 18  6  17 o 90.25482 13.94344  26.10413       5.843863  28.36744       14.11512  25.63593       6.419919  89.37741 25.27710 91.13224 11.77908 -1.754829      27.88688 
1 1 1 18  6  18 o 102.3654 12.98635  41.72588       6.842374  18.17711       11.83347  53.55373       8.386502  72.77198 23.69927 131.9588 10.62665 -59.18679      25.97270 
1 1 1 18  6  19 o 122.0751 12.54177  54.72388       7.521266  35.28201       13.31775  63.82882       9.113830  100.2296 22.73915 143.9206 10.58843 -43.69106      25.08354 
1 1 1 18  6  20 o 115.5845 14.54620  35.45720       6.636805  61.70280       19.97230  32.19932       7.036673  129.3778 26.69762 101.7912 11.55875 27.58655       29.09240 
1 1 1 18  6  21 f 147.3638 11.43068  67.69410       10.07416  0.000000       0.000000  67.69410       10.07416  ?        ?        147.3638 11.43068 ?              ?        
1 1 1 18  6  22 o 60.11181 15.14660  12.05809       7.374765  3.365561       12.32551  16.90539       9.204108  51.38488 22.13044 68.83874 20.68626 -17.45386      30.29319 
1 1 1 18  6  23 o 50.09881 14.00366  6.939517       6.016614  4.162330       11.03620  8.113995       7.176946  49.61149 21.14290 50.58614 18.36813 -0.9746475     28.00733 
1 1 1 18  6  24 o 40.34606 12.02417  2.098015       5.213511  -6.620532      9.608582  5.735736       6.206574  36.36149 17.12233 44.33063 16.88634 -7.969139      24.04834 
1 1 1 18  6  25 o 47.08235 14.22372  5.112061       5.633704  6.542307       14.25125  4.847155       6.133281  52.37526 23.14486 41.78944 16.54003 10.58582       28.44744 
1 1 1 18  6  26 o 158.1418 10.47366  88.24683       9.713492  90.68304       15.28272  86.59566       12.58176  157.4894 16.22568 158.7943 13.24831 -1.304886      20.94733 
1 1 1 18  6  27 o 109.4855 11.02956  44.35705       6.975598  47.46811       11.46893  42.53048       8.787925  109.6190 17.49406 109.3520 13.43734 0.2669983      22.05911 
1 1 1 18  7  0  o 164.1824 10.59880  81.54018       10.34058  95.69098       15.35363  69.79302       13.98901  177.2161 14.48644 151.1488 15.47519 26.06732       21.19760 
1 1 1 18  7  1  o 115.6551 8.431481  39.78207       5.778723  34.48904       7.600645  47.03315       8.896100  106.7053 11.91017 124.6048 11.93764 -17.89948      16.86296 
1 1 1 18  7  2  o 243.1191 11.45310  179.9284       16.51377  189.7818       25.28862  172.6028       21.80475  248.5858 17.00993 237.6523 15.34132 10.93344       22.90620 
1 1 1 18  7  3  o 154.7593 13.85936  72.94589       12.82762  72.94589       12.82762  0.000000       0.000000  154.7593 13.85936 ?        ?        ?              ?        
1 1 1 18  7  4  o 165.0638 8.566746  81.66798       8.383043  75.48093       11.00817  90.20944       12.93420  157.8004 11.66436 172.3272 12.54987 -14.52681      17.13349 
1 1 1 18  7  5  o 135.9962 8.220844  56.06271       6.645748  55.78986       8.912797  56.40437       9.973392  135.7274 10.97995 136.2651 12.23805 -0.5377045     16.44169 
1 1 1 18  7  6  o 246.0208 16.38638  196.0426       18.87661  184.2965       42.07350  199.0029       21.12178  236.7992 29.70859 255.2423 13.83667 -18.44307      32.77276 
1 1 1 18  7  7  o 181.7599 13.12670  119.3935       11.55610  71.08562       21.37648  139.3409       13.73632  149.1268 23.96814 214.3931 10.71306 -65.26630      26.25340 
1 1 1 18  7  8  o 44.65612 17.36216  4.102560       6.656322  4.102560       6.656322  0.000000       0.000000  44.65612 17.36216 ?        ?        ?              ?        
1 1 1 18  7  9  o 39.92990 17.18102  -0.1166244     7.414861  -0.1166244     7.414861  0.000000       0.000000  39.92990 17.18102 ?        ?        ?              ?        
1 1 1 18  7  10 o 188.4194 10.17000  108.3920       11.40437  121.3601       17.16429  98.14214       15.25964  198.3793 14.46716 178.4595 14.29744 19.91980       20.34000 
1 1 1 18  7  11 o 53.32279 12.96391  8.188621       5.061095  6.025343       7.048828  10.49060       7.271294  48.69730 18.11434 57.94828 18.55055 -9.250977      25.92783 
1 1 1 18  7  12 o 38.01575 11.61988  -0.2170478     3.854748  2.770365       8.879841  -0.9107261     4.278944  46.92851 19.41146 29.10300 12.77817 17.82551       23.23976 
1 1 1 18  7  13 o 144.5819 9.083718  66.81168       7.278033  57.44627       12.42081  71.70853       8.981415  135.6715 15.30788 153.4923 9.783896 -17.82080      18.16744 
1 1 1 18  7  14 o 84.18904 11.49895  30.37188       5.212496  7.145785       9.862039  39.37542       6.140240  54.55692 21.15512 113.8212 9.020197 -59.26424      22.99789 
1 1 1 18  7  15 o 152.0193 11.24130  73.06816       8.757850  72.46955       17.56672  73.26616       10.10293  149.5107 19.64590 154.5280 10.93186 -5.017334      22.48260 
1 1 1 18  7  16 o 272.2298 11.69001  227.0970       17.55325  259.4750       32.46761  213.7247       20.86555  282.5361 19.21454 261.9235 13.32015 20.61258       23.38001 
1 1 1 18  7  17 o 95.31905 13.71160  34.70250       5.552685  23.32781       14.10738  36.78774       6.040246  80.89818 25.83276 109.7399 9.203303 -28.84174      27.42320 
1 1 1 18  7  18 o 43.32352 12.39394  4.116892       4.081509  -3.008527      11.36169  5.172670       4.373448  44.77618 20.16329 41.87086 14.41807 2.905319       24.78789 
1 1 1 18  7  19 o 82.75665 16.06486  27.88710       6.308024  5.797164       24.26340  29.48840       6.532658  67.98866 30.11432 97.52465 11.20029 -29.53600      32.12972 
1 1 1 18  7  20 o 59.63141 14.64744  10.38391       5.220263  13.86900       12.72884  9.679218       5.723756  65.18370 24.32331 54.07912 16.32689 11.10458       29.29489 
1 1 1 18  7  21 o 39.79617 13.56615  -2.210363      3.979781  -2.220890      17.22639  -2.209770      4.090440  53.54927 24.39620 26.04307 11.87380 27.50620       27.13230 
1 1 1 18  7  22 o 193.5446 14.34180  126.5131       13.14094  139.5879       29.42194  123.2549       14.68730  190.5375 25.81930 196.5517 12.49450 -6.014145      28.68359 
1 1 1 18  7  23 o 70.52173 14.41584  11.68238       5.731792  36.09893       13.16520  5.971740       6.366894  95.94946 23.19795 45.09400 17.12078 50.85546       28.83168 
1 1 1 18  7  24 f 85.55864 17.62284  32.79298       9.061853  31.13479       19.80618  33.23199       10.19107  76.50436 29.89252 94.61291 18.67337 -18.10854      35.24567 
1 1 1 18  7  25 o 56.39140 12.47002  13.82051       5.646573  -1.486180      11.74688  18.42005       6.439300  41.85989 19.45496 70.92292 15.60480 -29.06303      24.94003 
1 1 1 18  7  26 o 69.45679 14.29461  20.06069       5.731187  24.70191       11.71393  18.60003       6.571433  69.46938 23.60371 69.44419 16.13098 0.2519226E-01  28.58922 
1 1 1 18  8  0  o 160.1628 11.20948  79.80976       9.939086  76.36707       17.55253  81.43461       12.05856  156.7096 18.72827 163.6159 12.32320 -6.906311      22.41895 
1 1 1 18  8  1  o 212.4756 11.57395  141.3873       13.78348  132.3493       23.63580  146.0449       16.96727  206.0613 19.17907 218.8898 12.96105 -12.82848      23.14791 
1 1 1 18  8  2  o 135.4420 8.144366  55.32665       6.574399  50.41016       8.885361  61.27466       9.773124  128.8361 11.53164 142.0479 11.50409 -13.21184      16.28873 
1 1 1 18  8  3  o 213.0527 13.92838  152.5265       14.46898  122.7291       29.33410  162.1069       16.63314  195.2879 25.11604 230.8176 12.04922 -35.52968      27.85676 
1 1 1 18  8  4  o 107.4574 10.20185  35.93492       6.450724  31.49199       9.613811  39.57329       8.699903  101.0337 15.91047 113.8810 12.77370 -12.84734      20.40369 
1 1 1 18  8  5  o 181.7717 12.92937  99.00301       12.42412  112.2514       24.65181  94.49216       14.38455  187.9232 21.93421 175.6202 13.69542 12.30295       25.85874 
1 1 1 18  8  6  o 97.21328 21.56643  31.09231       12.21062  31.09231       12.21062  0.000000       0.000000  97.21328 21.56643 ?        ?        ?              ?        
1 1 1 18  8  7  f 61.22087 22.74488  10.00102       11.10648  10.00102       11.10648  0.000000       0.000000  61.22087 22.74488 ?        ?        ?              ?        
1 1 1 18  8  8  o 132.1501 10.73375  51.27254       7.701563  60.91991       14.79844  47.68896       9.019239  139.4040 17.74983 124.8962 12.07465 14.50788       21.46750 
1 1 1 18  8  9  o 74.79016 12.79907  16.41794       4.666116  21.29202       10.94336  15.33489       5.158548  79.92288 22.13552 69.65745 12.85628 10.26543       25.59814 
1 1 1 18  8  10 o 76.37053 12.97470  20.13694       4.783197  15.26370       11.83544  21.08827       5.229274  69.55383 23.72536 83.18723 10.51086 -13.63339      25.94939 
1 1 1 18  8  11 o 148.2599 11.47737  69.30980       8.497755  68.07213       17.65282  69.68312       9.694982  145.4610 20.29182 151.0588 10.73135 -5.597794      22.95474 
1 1 1 18  8  12 o 36.03893 11.24307  0.7422712      3.312263  -4.192770      10.00489  1.349752       3.510211  41.46224 18.77266 30.61563 12.37797 10.84661       22.48615 
1 1 1 18  8  13 o 114.0266 11.71488  39.90507       6.325725  44.67019       13.93376  38.66801       7.099505  115.6554 20.91432 112.3978 10.56146 3.257591       23.42975 
1 1 1 18  8  14 o 76.61119 13.06516  20.11246       4.952880  16.74291       11.76898  20.83768       5.459921  70.88620 23.66119 82.33619 11.08790 -11.44999      26.13032 
1 1 1 18  8  15 o 98.87364 12.83093  40.00585       6.286880  17.09635       11.82375  49.03585       7.423204  71.16494 23.71459 126.5824 9.805550 -55.41741      25.66185 
1 1 1 18  8  16 o 112.6184 11.55125  43.42151       6.093378  36.46764       12.54613  45.56818       6.970730  103.2350 21.03461 122.0019 9.553563 -18.76691      23.10250 
1 1 1 18  8  17 o 99.96025 15.23885  50.70479       7.693704  0.000000       23.25892  56.93449       8.152648  63.82372 28.78480 136.0968 10.01624 -72.27306      30.47769 
1 1 1 18  8  18 o 49.89025 14.12028  5.007819       5.137250  8.171976       12.25756  4.333600       5.658163  57.71920 23.20251 42.06129 16.09883 15.65791       28.24055 
1 1 1 18  8  19 o 74.82430 15.00302  18.70492       6.236292  21.86861       13.12164  17.78179       7.087974  77.03559 24.94712 72.61301 16.67345 4.422577       30.00605 
1 1 1 18  8  20 o 153.6613 15.17412  76.77262       9.964496  92.45998       24.81004  73.75542       10.88063  154.2361 27.92454 153.0864 11.88423 1.149643       30.34823 
1 1 1 18  8  21 o 212.2441 10.79833  146.3183       13.33082  157.0012       21.75708  139.8971       16.86790  216.2934 16.81942 208.1949 13.54705 8.098511       21.59666 
1 1 1 18  8  22 o 75.45334 14.34638  15.90807       5.426468  33.61671       13.03082  12.19281       5.968620  92.04639 23.56910 58.86029 16.36373 33.18610       28.69275 
1 1 1 18  8  23 o 30.85701 13.89713  -1.302442      5.399287  0.000000       0.000000  -1.302442      5.399287  ?        ?        30.85701 13.89713 ?              ?        
1 1 1 18  8  24 o 42.34316 11.48236  5.425427       4.731619  -13.05391      11.40002  9.271400       5.200743  34.43508 16.81799 50.25125 15.63756 -15.81617      22.96471 
1 1 1 18  8  25 o 38.67963 12.05646  -0.8309271     4.161944  11.90081       10.07003  -3.453748      4.570578  52.33451 21.03308 25.02474 11.79161 27.30977       24.11291 
1 1 1 18  8  26 o 43.36347 13.60515  4.941447       6.913021  11.27126       10.99862  0.8077837      8.888132  49.25319 21.05138 37.47376 17.24065 11.77942       27.21030 
1 1 1 18  9  0  o 218.8528 9.618214  146.1472       12.54104  156.5869       18.76178  137.7153       16.86145  225.7544 13.89606 211.9512 13.30187 13.80318       19.23643 
1 1 1 18  9  1  o 63.63564 10.46933  14.16329       4.172183  19.35711       5.283051  5.555767       6.801124  79.75803 11.07552 47.51326 17.76964 32.24478       20.93865 
1 1 1 18  9  2  o 86.41706 10.20485  24.49868       4.891762  28.69507       6.386345  18.54136       7.609209  97.10778 10.99644 75.72634 17.19402 21.38144       20.40970 
1 1 1 18  9  3  o 237.4334 13.80471  173.3621       19.60267  0.000000       0.000000  173.3621       19.60267  ?        ?        237.4334 13.80471 ?              ?        
1 1 1 18  9  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 18  9  5  o 203.6671 18.46408  130.7339       22.49028  130.7339       22.49028  0.000000       0.000000  203.6671 18.46408 ?        ?        ?              ?        
1 1 1 18  9  6  o 69.13896 14.33083  14.91996       6.018471  18.04962       10.54376  13.40743       7.329916  73.98408 22.11986 64.29385 18.22643 9.690224       28.66166 
1 1 1 18  9  7  o 40.80153 12.06374  -3.849844      4.842259  8.398477       9.188706  -8.559079      5.697592  55.92942 20.70617 25.67364 12.38506 30.25578       24.12748 
1 1 1 18  9  8  o 80.06497 13.95152  21.39840       6.330735  20.20788       11.28838  21.94464       7.646384  77.61554 22.80908 82.51440 16.07250 -4.898857      27.90303 
1 1 1 18  9  9  o 186.6098 8.853376  107.9642       9.780437  91.28896       13.89097  124.3576       13.77304  171.7715 13.52182 201.4481 11.43195 -29.67657      17.70675 
1 1 1 18  9  10 o 30.47633 9.714180  -3.120592      3.917142  0.3371873      4.933736  -9.017197      6.442854  33.27988 14.15857 27.67277 13.30399 5.607115       19.42836 
1 1 1 18  9  11 o 40.62071 11.70903  2.427081       4.465379  1.908698       6.011899  3.064998       6.669111  38.88093 16.01669 42.36049 17.08425 -3.479557      23.41807 
1 1 1 18  9  12 o 204.9925 10.20511  131.8944       12.43376  128.2096       18.46894  134.9488       16.81517  201.7946 15.30334 208.1903 13.50500 -6.395767      20.41022 
1 1 1 18  9  13 o 119.0795 8.383574  46.06760       5.641849  34.03130       8.725950  54.71364       7.395622  104.2566 13.99467 133.9024 9.235066 -29.64577      16.76715 
1 1 1 18  9  14 o 59.15126 12.54739  9.158970       4.257018  17.61700       8.909929  6.657069       4.845903  71.93599 19.99119 46.36652 15.16905 25.56947       25.09477 
1 1 1 18  9  15 o 118.9376 16.72994  46.75551       7.414559  52.85244       22.57381  46.01821       7.850095  115.7201 31.68759 122.1550 10.74527 -6.434822      33.45989 
1 1 1 18  9  16 o 87.83902 16.55946  30.91216       6.451309  13.80518       23.95520  32.24989       6.698801  73.58216 31.24903 102.0959 10.97091 -28.51373      33.11892 
1 1 1 18  9  17 o 55.55184 13.59389  9.943394       6.428126  -12.00795      14.39242  15.41344       7.184533  43.72303 20.69979 67.38065 17.62653 -23.65762      27.18779 
1 1 1 18  9  18 o 76.41469 16.12437  16.98058       6.222933  29.62912       15.88543  14.68768       6.763494  87.15311 27.36402 65.67628 17.06434 21.47683       32.24874 
1 1 1 18  9  19 o 67.27371 14.21243  18.32561       6.140554  0.9404006      16.62869  21.07064       6.607575  54.68825 24.52922 79.85918 14.36281 -25.17094      28.42487 
1 1 1 18  9  20 o 151.2428 11.79207  78.13968       9.797921  72.86581       17.15473  80.69302       11.93637  143.7611 19.95245 158.7245 12.57425 -14.96339      23.58415 
1 1 1 18  9  21 o 58.98722 15.59576  11.46492       5.515018  9.996202       18.84352  11.60251       5.767569  60.56626 26.69678 57.40817 16.13049 3.158089       31.19151 
1 1 1 18  9  22 o 54.40549 13.92931  10.06141       4.897643  11.74643       12.07854  9.729845       5.357870  56.64368 22.93999 52.16729 15.80692 4.476387       27.85861 
1 1 1 18  9  23 o 40.70431 12.95935  2.296645       4.727342  1.812049       13.87286  2.360308       5.028287  46.56447 21.46577 34.84415 14.52582 11.72032       25.91870 
1 1 1 18  9  24 o 78.24586 12.59101  21.16110       5.892077  0.000000       0.000000  21.16110       5.892077  ?        ?        78.24586 12.59101 ?              ?        
1 1 1 18  9  25 o 98.55180 12.84574  31.14131       6.011146  60.50776       14.43595  24.98140       6.611605  113.8947 21.98948 83.20895 13.28589 30.68571       25.69147 
1 1 1 18  10 0  f 68.58711 8.986296  12.31542       3.853912  1.866789       4.795030  31.38124       6.477234  35.72290 14.45853 101.4513 10.67543 -65.72842      17.97259 
1 1 1 18  10 1  o 185.6610 12.82683  110.1786       12.32789  106.1381       24.16940  111.5994       14.33247  180.7307 22.36082 190.5912 12.57395 -9.860550      25.65366 
1 1 1 18  10 2  o 76.74045 10.40137  18.12253       4.641655  14.22338       6.101850  23.47752       7.150822  66.30104 15.64144 87.17986 13.71493 -20.87882      20.80274 
1 1 1 18  10 3  o 105.6320 11.04618  34.09378       6.978370  34.09378       6.978370  0.000000       0.000000  105.6320 11.04618 ?        ?        ?              ?        
1 1 1 18  10 4  o 124.5937 8.105662  47.65139       6.017712  52.13487       8.497082  43.13984       8.523640  130.6340 10.87595 118.5533 12.02168 12.08076       16.21132 
1 1 1 18  10 5  o 138.8615 10.64095  59.82254       8.451091  61.15048       14.23087  59.09909       10.50385  139.2224 17.09134 138.5006 12.68091 0.7218018      21.28190 
1 1 1 18  10 6  f 143.9164 11.44613  67.95368       9.129317  56.13942       15.31204  74.46963       11.37153  132.2727 19.35605 155.5601 12.22290 -23.28743      22.89227 
1 1 1 18  10 7  o 105.6851 11.94182  34.36482       7.547978  34.36482       7.547978  0.000000       0.000000  105.6851 11.94182 ?        ?        ?              ?        
1 1 1 18  10 8  o 58.67914 11.33052  11.78926       4.324223  15.41618       5.501410  5.925869       6.994861  69.32715 13.75414 48.03113 18.00962 21.29602       22.66104 
1 1 1 18  10 9  o 54.09987 11.58792  9.071321       3.945981  8.087725       4.918243  10.84838       6.610781  50.35173 15.11944 57.84800 17.56479 -7.496269      23.17583 
1 1 1 18  10 10 o 151.9003 9.036866  71.41950       8.159176  73.40217       12.30108  69.86198       10.90270  153.5015 13.39937 150.2991 12.12917 3.202393       18.07373 
1 1 1 18  10 11 o 33.20531 10.23205  -0.8949718     3.745958  -2.261160      4.796005  1.242350       5.998730  28.79952 13.02224 37.61111 15.78609 -8.811592      20.46410 
1 1 1 18  10 12 f 151.4059 8.469248  69.82369       7.582764  63.03869       9.862646  79.63239       11.85835  142.7589 11.55165 160.0528 12.38838 -17.29395      16.93850 
1 1 1 18  10 13 o 49.94442 13.46428  6.566159       5.511395  4.443845       9.298178  7.715688       6.843100  49.06306 20.03066 50.82577 17.99779 -1.762707      26.92857 
1 1 1 18  10 14 o 84.35625 14.21007  25.66100       6.987526  19.04839       12.32454  28.79352       8.482632  73.56156 24.19721 95.15094 14.90635 -21.58938      28.42014 
1 1 1 18  10 15 o 63.48838 22.36828  13.32560       10.55725  13.32560       10.55725  0.000000       0.000000  63.48838 22.36828 ?        ?        ?              ?        
1 1 1 18  10 16 o 155.5793 11.95659  78.80115       10.95824  81.75890       17.12021  76.74834       14.26277  156.9387 18.24033 154.2198 15.46384 2.718887       23.91318 
1 1 1 18  10 17 o 66.28592 16.11739  15.66411       8.535172  3.739356       14.36985  22.16431       10.60940  54.53519 23.68999 78.03664 21.86012 -23.50145      32.23477 
1 1 1 18  10 18 o 39.57290 13.29710  -2.875062      5.708192  -15.64567      17.68629  -1.390126      6.030936  45.89987 22.06075 33.24593 14.85176 12.65394       26.59421 
1 1 1 18  10 19 o 55.73965 15.76207  4.906625       8.209453  20.43205       13.79365  -3.609206      10.21577  71.20570 25.51622 40.27360 18.51201 30.93209       31.52415 
1 1 1 18  10 20 f 48.61640 13.93344  6.968907       5.677998  -5.167200      15.83603  8.759261       6.082413  46.96637 22.07399 50.26643 17.00888 -3.300060      27.86688 
1 1 1 18  10 21 o 54.22999 14.47380  11.01551       5.958026  6.875364       14.01231  11.92922       6.582729  52.06783 22.98247 56.39215 17.60027 -4.324314      28.94760 
1 1 1 18  10 22 o 116.0684 14.98015  60.93748       8.460919  42.71412       16.26273  67.70073       9.907339  89.62534 27.61337 142.5114 11.62415 -52.88604      29.96029 
1 1 1 18  10 23 o 65.21455 15.62108  20.08950       7.113718  24.70358       11.43548  17.17683       9.085695  69.56708 23.32302 60.86202 20.78725 8.705055       31.24216 
1 1 1 18  11 0  o 103.9658 9.956299  32.99963       6.120908  38.10856       9.574654  29.46866       7.959857  110.5204 14.48552 97.41116 13.66313 13.10928       19.91260 
1 1 1 18  11 1  o 38.77716 14.89303  3.358811       4.852731  3.358811       4.852731  0.000000       0.000000  38.77716 14.89303 ?        ?        ?              ?        
1 1 1 18  11 2  o 116.3496 12.04070  41.71300       8.378440  41.71300       8.378440  0.000000       0.000000  116.3496 12.04070 ?        ?        ?              ?        
1 1 1 18  11 3  o 145.0527 8.729309  64.88152       7.567797  67.36175       10.94289  62.60786       10.47725  147.6901 12.38894 142.4153 12.30112 5.274872       17.45862 
1 1 1 18  11 4  o 102.5787 8.745097  31.93809       5.294164  29.16652       6.848289  36.05459       8.346093  97.30281 11.76821 107.8545 12.93894 -10.55168      17.49019 
1 1 1 18  11 5  o 59.03634 13.69596  11.08198       5.375264  10.26026       9.611023  11.45600       6.484206  58.86453 21.27398 59.20816 17.25498 -0.3436279     27.39191 
1 1 1 18  11 6  o 68.75838 9.491715  12.19297       3.651552  6.858808       4.315979  25.62835       6.849693  46.58690 14.20288 90.92985 12.59558 -44.34295      18.98343 
1 1 1 18  11 7  o 81.88425 9.230742  19.72993       4.281919  15.76433       5.292091  27.24782       7.286535  70.18008 13.09013 93.58840 13.01825 -23.40832      18.46148 
1 1 1 18  11 8  o 67.11259 14.68222  14.67611       5.729185  14.67611       5.729185  0.000000       0.000000  67.11259 14.68222 ?        ?        ?              ?        
1 1 1 18  11 9  o 33.76727 10.11659  -1.648320      4.037668  4.016705       5.342147  -9.196315      6.166386  41.01014 15.65560 26.52440 12.81732 14.48574       20.23318 
1 1 1 18  11 10 o 58.66221 10.61646  11.84844       4.008804  16.43487       5.281713  5.615869       6.157026  71.63580 12.79778 45.68863 16.94265 25.94717       21.23291 
1 1 1 18  11 11 o 143.7015 11.24767  64.93271       9.216146  70.10607       15.79292  62.26117       11.34898  146.6300 18.00915 140.7731 13.48003 5.856949       22.49535 
1 1 1 18  11 12 o 90.58056 10.74008  26.41151       5.692365  24.56623       7.835648  28.47372       8.283442  86.49036 15.72756 94.67076 14.63015 -8.180405      21.48016 
1 1 1 18  11 13 o 107.7926 11.98438  36.28911       7.725930  36.28911       7.725930  0.000000       0.000000  107.7926 11.98438 ?        ?        ?              ?        
1 1 1 18  11 14 f 111.4846 15.63042  40.19108       10.42154  40.19108       10.42154  0.000000       0.000000  111.4846 15.63042 ?        ?        ?              ?        
1 1 1 18  11 15 o 126.2738 11.79840  52.75612       8.857117  48.24365       12.77534  56.93254       12.29044  120.2752 17.76028 132.2723 15.53646 -11.99710      23.59681 
1 1 1 18  11 16 o 46.77060 13.84680  3.753800       6.557666  -0.6530613     10.83602  6.300394       8.237301  44.66810 19.93437 48.87309 19.22384 -4.204990      27.69360 
1 1 1 18  11 17 o 143.4909 13.53995  75.74278       10.40486  51.36404       15.70075  94.83301       13.89378  116.1007 23.41999 170.8811 13.59502 -54.78043      27.07990 
1 1 1 18  11 18 o 63.90332 14.79017  15.69846       8.181777  -4.365979      14.39255  25.27837       9.945009  45.98233 21.42540 81.82431 20.39482 -35.84198      29.58033 
1 1 1 18  11 19 o 74.74258 15.34721  25.30921       8.365310  10.00698       14.85134  32.42038       10.12415  56.25068 24.25901 93.23449 18.80552 -36.98381      30.69441 
1 1 1 18  11 20 o 62.12090 15.31496  17.11562       7.749595  7.643335       12.84030  22.54288       9.719372  50.89874 22.24681 73.34307 21.05401 -22.44434      30.62992 
1 1 1 18  11 21 o 64.66416 17.19129  19.89777       8.336789  27.99207       15.93671  16.84822       9.781981  68.68393 26.82031 60.64440 21.51354 8.039532       34.38257 
1 1 1 18  11 22 o 74.78064 17.80103  34.95583       10.31954  28.80403       19.22437  37.44601       12.23110  61.94627 27.14445 87.61501 23.03662 -25.66874      35.60206 
1 1 1 18  12 0  o 67.87008 14.20304  14.93369       5.579990  14.93369       5.579990  0.000000       0.000000  67.87008 14.20304 ?        ?        ?              ?        
1 1 1 18  12 1  o 71.17084 9.047771  14.57581       3.625943  10.79382       4.435409  22.19581       6.295807  57.79005 13.13150 84.55161 12.45040 -26.76156      18.09554 
1 1 1 18  12 2  o 33.33882 9.624937  0.2240172      3.204608  4.254805       4.884398  -2.822401      4.246302  40.63801 15.08632 26.03963 11.95661 14.59838       19.24987 
1 1 1 18  12 3  f 57.54029 11.22378  11.00261       3.928987  11.70874       4.921060  9.761086       6.525213  59.99310 13.97524 55.08749 17.56660 4.905609       22.44756 
1 1 1 18  12 4  o 101.0246 12.80062  37.66755       6.527830  24.61516       11.94810  43.22149       7.793886  83.65221 23.11430 118.3971 11.00694 -34.74486      25.60124 
1 1 1 18  12 5  o 70.09744 10.69721  16.43494       4.356512  18.69035       5.630947  13.07191       6.875971  77.57574 12.13694 62.61916 17.61862 14.95658       21.39441 
1 1 1 18  12 6  o 32.13751 9.680511  0.6112503      3.140019  1.796411       3.703646  -2.418182      5.921361  32.07117 12.80250 32.20385 14.52396 -0.1326828     19.36102 
1 1 1 18  12 7  o 55.62572 11.33126  10.36519       3.914466  11.26346       4.814288  8.612740       6.724348  58.72285 13.92027 52.52860 17.88339 6.194256       22.66251 
1 1 1 18  12 8  o 97.45161 9.101027  29.28589       5.193169  27.62662       6.623040  31.93444       8.367629  94.28875 11.74495 100.6145 13.90579 -6.325737      18.20205 
1 1 1 18  12 9  o 89.87073 12.01545  25.17840       6.458098  25.17840       6.458098  0.000000       0.000000  89.87073 12.01545 ?        ?        ?              ?        
1 1 1 18  12 10 o 86.94377 11.74941  25.17077       5.882481  24.59529       8.458258  25.70987       8.186562  85.71131 17.09989 88.17623 16.11796 -2.464920      23.49882 
1 1 1 18  12 11 o 151.0399 12.32282  71.59698       11.13136  71.59698       11.13136  0.000000       0.000000  151.0399 12.32282 ?        ?        ?              ?        
1 1 1 18  12 12 o 114.2595 12.43301  41.15100       8.496008  41.15100       8.496008  0.000000       0.000000  114.2595 12.43301 ?        ?        ?              ?        
1 1 1 18  12 13 o 225.8170 9.513183  162.6924       12.82330  149.5155       17.76355  177.0317       18.53052  215.9581 13.75352 235.6759 13.14698 -19.71776      19.02637 
1 1 1 18  12 14 o 102.2869 10.65302  31.85788       6.263112  25.68447       7.672220  44.19018       10.84377  88.85411 14.43767 115.7198 15.66847 -26.86565      21.30604 
1 1 1 18  12 15 o 64.10852 13.53039  15.56491       6.342741  21.99310       8.032474  4.918326       10.33737  79.07021 17.45314 49.14683 20.68027 29.92339       27.06078 
1 1 1 18  12 16 o 49.16509 13.95815  6.376942       6.519772  10.26715       8.714058  1.430015       9.826563  54.48756 20.16589 43.84262 19.30431 10.64494       27.91629 
1 1 1 18  12 17 o 80.35529 15.29835  25.28972       7.442265  21.66164       9.674554  30.54884       11.64794  73.88281 20.93775 86.82777 22.31074 -12.94496      30.59671 
1 1 1 18  12 18 f 128.1433 12.88017  58.89103       8.894906  34.43736       11.64128  93.19517       13.78803  91.37265 21.63707 164.9140 13.97971 -73.54140      25.76034 
1 1 1 18  12 19 o 51.95619 15.32111  10.68949       7.899453  10.87965       11.65425  10.52787       10.74419  52.26547 21.97346 51.64692 21.35680 0.6185532      30.64222 
1 1 1 18  12 20 o 84.43524 18.10796  43.45969       10.71296  40.19815       23.27144  44.33675       12.06770  67.68819 29.75776 101.1823 20.64144 -33.49411      36.21593 
1 1 1 18  13 0  o 87.18898 9.981924  24.53059       5.026635  26.58206       6.853135  22.14172       7.395250  92.27147 12.41868 82.10649 15.63111 10.16498       19.96385 
1 1 1 18  13 1  o 113.8184 9.075209  40.71915       6.144425  44.97596       8.640676  36.36469       8.739221  120.1738 12.02241 107.4629 13.59777 12.71087       18.15042 
1 1 1 18  13 2  o 109.5902 10.18641  37.79394       6.591394  39.81610       10.26315  36.37431       8.599288  111.6366 15.37192 107.5439 13.36997 4.092636       20.37282 
1 1 1 18  13 3  o 92.97694 12.62150  31.43500       6.540291  18.64041       10.34886  39.94346       8.439266  72.93102 21.93927 113.0229 12.48510 -40.09184      25.24300 
1 1 1 18  13 4  o 60.28622 10.16987  10.14601       3.301628  7.829537       3.821848  16.96003       6.554836  49.07725 12.86442 71.49519 15.75473 -22.41795      20.33974 
1 1 1 18  13 5  o 121.3952 8.657865  45.34830       6.234733  39.18830       8.253577  53.53475       9.514803  111.9089 12.33193 130.8815 12.15557 -18.97255      17.31573 
1 1 1 18  13 6  o 62.42792 11.30733  12.52277       4.078484  11.24532       5.020595  15.00156       6.993654  58.34149 14.46153 66.51435 17.38640 -8.172859      22.61466 
1 1 1 18  13 7  o 43.76980 11.47632  4.601016       4.178763  1.278796       5.774391  8.253862       6.054912  36.71406 15.45289 50.82554 16.97150 -14.11148      22.95264 
1 1 1 18  13 8  o 161.8034 12.23381  85.64586       10.13631  87.22256       20.32303  85.12376       11.69475  158.8071 21.39796 164.7998 11.86556 -5.992722      24.46761 
1 1 1 18  13 9  o 57.17104 17.14956  11.06510       6.330065  11.06510       6.330065  0.000000       0.000000  57.17104 17.14956 ?        ?        ?              ?        
1 1 1 18  13 10 o 75.35888 15.31557  19.04133       6.667308  19.04133       6.667308  0.000000       0.000000  75.35888 15.31557 ?        ?        ?              ?        
1 1 1 18  13 11 o 47.17889 13.35159  5.464114       5.188719  5.703032       5.970621  4.726928       10.48780  44.64425 16.65867 49.71352 20.86979 -5.069279      26.70317 
1 1 1 18  13 12 o 62.17879 14.37972  12.54270       5.493746  10.85772       6.309083  17.82728       11.17309  55.91505 17.19443 68.44252 23.05336 -12.52747      28.75945 
1 1 1 18  13 13 o 39.94894 12.32336  1.694532       4.905070  2.701670       5.519532  -2.088366      10.69720  37.66772 15.41185 42.23017 19.23371 -4.562447      24.64672 
1 1 1 18  13 14 o 69.75775 13.23153  17.82242       5.170941  17.63894       5.965007  18.37725       10.37262  71.68022 14.41406 67.83527 22.19297 3.844948       26.46305 
1 1 1 18  13 15 o 59.40635 13.88465  12.89099       5.188264  12.23164       5.922444  15.06677       10.75848  57.92411 16.37032 60.88858 22.43092 -2.964470      27.76929 
1 1 1 18  13 16 o 37.79966 12.21020  -0.7133938     5.586884  -1.293005      6.615525  0.7279456      10.43228  33.43633 15.18869 42.16299 19.12222 -8.726662      24.42039 
1 1 1 18  13 17 o 42.53829 13.09328  3.898192       6.347073  6.445693       8.161692  0.1595898E-03  10.09592  44.94176 18.60147 40.13481 18.43153 4.806953       26.18656 
1 1 1 18  13 18 o 36.41339 12.21152  -4.623786      7.365381  -12.57023      11.59577  0.7504635      9.536132  33.71782 16.56907 39.10895 17.94300 -5.391129      24.42305 
1 1 1 18  13 19 o 86.05711 14.87395  42.70877       9.609967  19.13563       16.46151  54.89606       11.83626  54.79196 24.50258 117.3223 16.86895 -62.53029      29.74790 
1 1 1 18  14 0  f 42.46277 11.95471  3.629108       4.816441  -7.367460      9.925114  7.016444       5.508534  37.56532 17.59771 47.36022 16.18582 -9.794899      23.90941 
1 1 1 18  14 1  o 45.11169 12.27750  5.157801       4.568995  5.811645       7.397154  4.754473       5.809735  47.35158 18.33264 42.87179 16.33592 4.479790       24.55500 
1 1 1 18  14 2  o 36.24618 11.73470  -2.293782      5.008994  -5.896031      10.40687  -1.207647      5.714460  39.69955 18.40280 32.79281 14.56536 6.906734       23.46940 
1 1 1 18  14 3  o 49.49382 10.71017  6.839171       3.379224  4.330303       4.086429  12.26542       6.009725  38.87496 13.89277 60.11269 16.30403 -21.23773      21.42033 
1 1 1 18  14 4  o 98.48082 9.338394  31.24853       5.397295  33.21524       7.149351  28.64228       8.230097  102.8073 11.62777 94.15434 14.61566 8.652946       18.67679 
1 1 1 18  14 5  o 36.66486 10.97891  1.111029       4.198356  -0.3644701     5.998287  2.528077       5.878277  34.60695 15.16353 38.72277 15.88122 -4.115818      21.95782 
1 1 1 18  14 6  o 48.76640 11.13642  5.943907       4.308800  -0.7070594     5.803791  14.11155       6.431581  33.53724 14.79770 63.99554 16.64655 -30.45830      22.27285 
1 1 1 18  14 7  f 49.39333 18.03405  7.573495       6.931968  7.573495       6.931968  0.000000       0.000000  49.39333 18.03405 ?        ?        ?              ?        
1 1 1 18  14 8  o 89.71970 12.75764  27.87542       6.244919  27.63865       7.529984  28.39707       11.17671  92.28798 13.64277 87.15142 21.56165 5.136559       25.51529 
1 1 1 18  14 9  o 59.51095 14.13971  12.11656       5.542701  11.05955       6.564742  14.74078       10.34377  56.08227 17.58809 62.93963 22.14463 -6.857361      28.27942 
1 1 1 18  14 10 o 42.63972 12.64472  2.508906       5.401237  -0.3249223     6.960503  6.797947       8.563157  36.40085 16.12593 48.87858 19.48102 -12.47773      25.28944 
1 1 1 18  14 11 o 67.54396 13.87538  15.59382       5.466531  12.87810       6.419233  22.76062       10.42804  59.57269 17.11297 75.51524 21.84608 -15.94255      27.75076 
1 1 1 18  14 12 o 43.97504 13.10037  3.222825       5.055342  1.449291       5.768274  9.096631       10.49750  35.52861 15.21684 52.42146 21.32902 -16.89285      26.20075 
1 1 1 18  14 13 o 39.69809 11.43787  3.647559       4.487473  6.401624       5.732715  -0.7102231     7.211174  43.90892 16.33540 35.48726 16.01421 8.421669       22.87575 
1 1 1 18  14 14 o 41.14930 11.67572  3.665777       4.419327  0.2060809      5.601312  9.370611       7.192705  32.64887 14.46478 49.64973 18.33195 -17.00086      23.35145 
1 1 1 18  14 15 o 32.49797 10.38854  -0.8650306     4.463484  2.826921       4.975029  -16.09913      10.10592  35.00297 14.50824 29.99298 14.87272 5.009989       20.77707 
1 1 1 18  14 16 o 71.72488 14.01507  21.93753       5.926884  20.03527       7.179172  26.00894       10.50299  70.33539 17.20803 73.11436 22.12627 -2.778976      28.03013 
1 1 1 18  15 0  o 37.64083 11.88075  -0.2198627     4.844461  -0.8678085     9.623448  0.6910828E-04  5.606675  41.60062 18.65962 33.68103 14.71146 7.919586       23.76149 
1 1 1 18  15 1  f 40.86498 11.59512  3.430770       4.382618  5.956843       6.425388  1.233171       5.993087  45.28704 17.19801 36.44293 15.55687 8.844105       23.19025 
1 1 1 18  15 2  o 38.05196 11.25152  1.652674       4.545022  -4.808413      7.777650  5.003230       5.600852  33.86723 15.77027 42.23668 16.05257 -8.369450      22.50303 
1 1 1 18  15 3  o 99.45635 14.01120  33.85073       7.400873  41.26331       14.19344  31.08276       8.673292  102.3981 23.65317 96.51461 15.02604 5.883484       28.02239 
1 1 1 18  15 4  o 47.16545 12.71908  6.813478       4.964949  3.250446       9.017631  8.363435       5.947608  44.71049 19.08441 49.62041 16.81920 -4.909920      25.43816 
1 1 1 18  15 5  o 75.94084 20.99086  22.26996       9.851669  22.26996       9.851669  0.000000       0.000000  75.94084 20.99086 ?        ?        ?              ?        
1 1 1 18  15 6  o 104.4134 11.29019  35.55842       6.840134  46.16320       11.51307  29.77308       8.503641  115.1725 16.71460 93.65424 15.18208 21.51826       22.58038 
1 1 1 18  15 7  o 85.16544 13.57494  20.29006       6.649148  49.75767       13.43729  10.73522       7.651575  116.1321 19.34698 54.19881 19.04759 61.93325       27.14989 
1 1 1 18  15 8  o 63.00499 16.00329  14.38502       7.185571  24.31199       13.20216  10.20651       8.565382  73.06018 25.05671 52.94980 19.91439 20.11038       32.00658 
1 1 1 18  15 9  o 69.42160 15.17632  14.42772       7.009825  38.56963       13.50272  5.520795       8.201616  93.90045 23.96410 44.94275 18.62807 48.95771       30.35264 
1 1 1 18  15 10 o 40.48787 13.01297  0.8701273      6.471616  -5.031979      13.03742  2.799911       7.454912  41.17397 19.55315 39.80177 17.17625 1.372204       26.02593 
1 1 1 18  15 11 o 54.07166 19.54610  12.07181       8.113847  0.000000       0.000000  12.07181       8.113847  ?        ?        54.07166 19.54610 ?              ?        
1 1 1 18  15 12 o 60.12111 14.70743  17.18671       6.853567  11.48155       11.69026  20.17452       8.459931  51.76894 21.89876 68.47327 19.63868 -16.70433      29.41485 
1 1 1 18  15 13 o 32.98299 11.28938  -5.999956      6.103262  -6.383984      11.51187  -5.849809      7.198173  36.46059 17.59274 29.50541 14.15259 6.955181       22.57876 
1 1 1 18  15 14 o 47.32820 18.83293  9.649734       7.991103  0.000000       0.000000  9.649734       7.991103  ?        ?        47.32820 18.83293 ?              ?        
1 1 1 18  16 0  o 65.17907 14.22747  14.91659       5.462345  23.93896       11.01634  11.97521       6.290027  74.03677 22.71310 56.32137 17.14054 17.71539       28.45493 
1 1 1 18  16 1  o 45.36963 16.79084  7.036364       6.041217  0.000000       0.000000  7.036364       6.041217  ?        ?        45.36963 16.79084 ?              ?        
1 1 1 18  16 2  o 47.21969 21.07174  4.222915       12.10573  4.222915       12.10573  0.000000       0.000000  47.21969 21.07174 ?        ?        ?              ?        
1 1 1 18  16 3  o 40.77028 17.04235  3.978094       6.948065  3.978094       6.948065  0.000000       0.000000  40.77028 17.04235 ?        ?        ?              ?        
1 1 1 18  16 4  o 57.69693 12.29561  12.92705       4.634932  11.14347       6.594823  14.66795       6.515465  53.61275 17.70348 61.78111 17.06795 -8.168365      24.59122 
1 1 1 18  16 5  o 97.69305 11.52994  36.25546       6.223780  48.98084       8.708560  22.97041       8.898005  120.6736 12.06668 74.71245 19.65079 45.96120       23.05988 
1 1 1 18  16 6  o 38.24984 11.07139  3.284553       4.196128  6.647758       5.969640  0.000000       5.899425  43.65276 16.57699 32.84692 14.68011 10.80584       22.14277 
1 1 1 18  16 7  f 25.87543 8.838163  -6.823508      4.148491  -5.375548      5.817115  -8.322071      5.917889  26.86530 12.84249 24.88557 12.14591 1.979727       17.67633 
1 1 1 18  16 8  o 39.78162 11.56630  3.827729       4.596400  8.345065       6.786692  -0.1285157E-03 6.247336  46.41256 17.66303 33.15069 14.93770 13.26187       23.13261 
1 1 1 18  16 9  o 57.37814 11.95722  13.69124       4.570046  9.866792       6.665027  17.08479       6.278337  48.85736 17.70696 65.89893 16.07370 -17.04156      23.91444 
1 1 1 18  16 10 o 41.80114 11.58574  5.201460       3.952475  2.828439       4.713929  10.81914       7.252885  33.83719 14.08172 49.76509 18.40172 -15.92790      23.17149 
1 1 1 18  17 0  o 50.84071 19.95374  11.74845       8.856359  11.74845       8.856359  0.000000       0.000000  50.84071 19.95374 ?        ?        ?              ?        
1 1 1 18  17 1  o 40.81320 17.50186  4.947322       7.647693  4.947322       7.647693  0.000000       0.000000  40.81320 17.50186 ?        ?        ?              ?        
1 1 1 18  17 2  o 54.28345 13.08632  11.56632       4.909885  19.01453       8.612496  7.980130       5.976127  63.69726 20.16776 44.86963 16.68140 18.82763       26.17265 
1 1 1 18  17 3  o 34.32218 10.44198  1.898959       4.027538  -1.339908      5.899558  4.726050       5.511792  30.36160 13.99705 38.28276 15.49912 -7.921156      20.88396 
1 1 1 19  0  0  o 250.9148 22.62634  199.2593       32.10900  217.6363       49.85140  186.2302       41.97551  260.2849 33.55860 241.5448 30.35830 -0.000000      0.000000 
1 1 1 19  0  1  o 340.1399 35.61255  388.9657       66.73331  344.6191       95.11788  431.9536       93.64956  316.4776 55.31042 363.8022 44.87508 -0.000000      0.000000 
1 1 1 19  0  2  o 56.46319 21.55766  11.66241       7.192090  14.24809       22.84476  11.37793       7.577401  61.98466 36.42297 50.94172 23.07158 -0.000000      0.000000 
1 1 1 19  0  3  o 57.08751 20.89454  14.35744       8.563099  4.680848       22.02481  16.08064       9.294331  52.64429 33.15481 61.53073 25.43789 -0.000000      0.000000 
1 1 1 19  0  4  o 111.0119 22.64180  52.92303       13.17010  31.18215       23.88461  62.42119       15.78699  82.37866 40.57067 139.6452 20.11531 -0.000000      0.000000 
1 1 1 19  0  5  o 77.00343 23.85278  24.77966       10.58321  27.87762       20.91209  23.71303       12.27059  78.06122 38.04435 75.94566 28.78278 -0.000000      0.000000 
1 1 1 19  0  6  o 97.70663 29.11369  35.77253       14.80928  0.000000       0.000000  35.77253       14.80928  97.70663 29.11369 97.70663 29.11369 -0.000000      0.000000 
1 1 1 19  0  7  o 440.4515 32.85406  645.9117       69.41122  654.5212       79.88568  619.3868       140.2192  458.5250 29.40870 422.3781 58.75956 -0.000000      0.000000 
1 1 1 19  0  8  o 108.6420 22.78872  44.81459       13.25335  33.31777       18.23090  57.70065       19.30098  88.22207 35.48561 129.0620 28.60201 -0.000000      0.000000 
1 1 1 19  0  9  o 267.3271 20.01565  201.4065       28.86961  162.4180       33.93372  303.5787       54.93251  225.8561 26.01903 308.7981 30.42228 -0.000000      0.000000 
1 1 1 19  0  10 o 48.04657 20.62763  4.305417       9.461105  0.7369303      10.83512  15.75952       19.41209  35.31057 22.64506 60.78257 34.48475 -0.000000      0.000000 
1 1 1 19  0  11 o 53.27025 29.49632  12.39695       13.77846  12.39695       13.77846  0.000000       0.000000  53.27025 29.49632 53.27025 29.49632 -0.000000      0.000000 
1 1 1 19  0  12 o 43.28992 26.34129  5.702011       12.77834  5.702011       12.77834  0.000000       0.000000  43.28992 26.34129 43.28992 26.34129 -0.000000      0.000000 
1 1 1 19  0  13 o 103.9948 42.34649  48.68288       25.86936  0.000000       0.000000  48.68288       25.86936  103.9948 42.34649 103.9948 42.34649 -0.000000      0.000000 
1 1 1 19  0  14 o 220.4050 39.99987  172.3787       47.57743  0.000000       0.000000  172.3787       47.57743  220.4050 39.99987 220.4050 39.99987 -0.000000      0.000000 
1 1 1 19  0  15 o 48.94625 30.33672  6.878975       17.68734  0.000000       0.000000  6.878975       17.68734  48.94625 30.33672 48.94625 30.33672 -0.000000      0.000000 
1 1 1 19  0  16 f 132.1650 22.85051  58.96739       13.95476  53.36790       16.09682  75.90662       27.99709  124.7820 24.18066 139.5480 38.77989 -0.000000      0.000000 
1 1 1 19  0  17 o 146.7957 39.93909  84.56960       30.31079  0.000000       0.000000  84.56960       30.31079  146.7957 39.93909 146.7957 39.93909 -0.000000      0.000000 
1 1 1 19  0  18 o 40.51170 19.38436  -2.078408      10.16600  -2.232447      11.15102  -1.320261      24.73873  32.39371 21.53207 48.62968 32.23948 -0.000000      0.000000 
1 1 1 19  0  19 o 39.78374 18.42325  1.050021       10.11840  6.089210       10.93254  -29.05331      26.72072  40.98272 24.65288 38.58476 27.38431 -0.000000      0.000000 
1 1 1 19  0  20 o 115.2330 24.66537  59.51043       14.00841  63.56770       16.02275  46.34893       28.85842  138.1666 20.77678 92.29936 44.74200 -0.000000      0.000000 
1 1 1 19  0  21 o 67.01042 23.15330  22.41972       10.68615  23.56773       12.04651  18.18057       23.14883  72.93203 28.74826 61.08882 36.30205 -0.000000      0.000000 
1 1 1 19  0  22 o 136.6532 24.94357  85.73699       13.30661  90.95497       14.58909  59.91137       32.45652  169.9424 14.60225 103.3641 47.70222 -0.000000      0.000000 
1 1 1 19  0  23 o 43.25636 20.71732  0.9029468      8.072893  0.2060719E-03  8.410106  11.48773       28.79791  29.69161 19.37636 56.82111 36.62493 -0.000000      0.000000 
1 1 1 19  0  24 o 39.86591 18.31797  4.609276       7.743125  6.635334       8.013277  -23.92847      30.07420  38.37984 22.00181 41.35197 29.29354 -0.000000      0.000000 
1 1 1 19  0  25 o 37.17324 18.07578  0.9210947      8.179856  2.544889       8.472389  -21.38248      31.39985  32.26937 20.42303 42.07712 29.83011 -0.000000      0.000000 
1 1 1 19  0  26 o 107.4389 19.12830  40.78367       11.12974  40.78367       11.12974  0.000000       0.000000  107.4389 19.12830 107.4389 19.12830 -0.000000      0.000000 
1 1 1 19  0  27 o 67.64419 26.46417  22.20135       10.23912  22.20135       10.23912  0.000000       0.000000  67.64419 26.46417 67.64419 26.46417 -0.000000      0.000000 
1 1 1 19  0  28 o 42.12151 29.61069  2.024918       28.89003  0.000000       0.000000  2.024918       28.89003  42.12151 29.61069 42.12151 29.61069 -0.000000      0.000000 
1 1 1 19  1  0  o 314.0261 16.82353  303.2420       31.58732  313.1938       45.03659  293.6067       44.31460  319.1682 23.59389 308.8840 23.98861 10.28418       33.64707 
1 1 1 19  1  1  o 258.3750 17.07352  207.3557       25.99691  167.7717       36.75583  246.9800       36.77455  232.7472 26.40556 284.0029 21.65102 -51.25568      34.14704 
1 1 1 19  1  2  o 113.8523 10.49568  35.61456       6.793317  52.52488       12.10879  27.84737       8.206473  131.7174 15.37132 95.98715 14.29543 35.73027       20.99135 
1 1 1 19  1  3  o 172.8448 13.67310  93.21658       13.71903  80.78381       21.25405  102.0962       17.96206  162.2510 21.90322 183.4385 16.37267 -21.18752      27.34621 
1 1 1 19  1  4  o 142.5352 12.01242  61.39729       9.807598  62.98541       16.51146  60.53148       12.19131  143.6282 19.22203 141.4421 14.41204 2.186066       24.02485 
1 1 1 19  1  5  o 199.7542 15.41176  119.4949       16.18843  129.6670       32.12400  116.0324       18.74222  204.0286 26.32644 195.4797 16.03146 8.548950       30.82352 
1 1 1 19  1  6  f 277.1548 16.50190  247.6878       25.45526  206.6216       42.62634  270.4499       31.73524  256.5912 27.77730 297.7184 17.82337 -41.12723      33.00380 
1 1 1 19  1  7  o 256.0166 13.64726  203.4836       19.91848  192.3828       33.12429  209.7710       24.92914  249.4436 22.20383 262.5896 15.87389 -13.14597      27.29451 
1 1 1 19  1  8  o 302.3530 16.11462  283.3139       27.63915  286.0725       47.21637  281.8759       34.09022  301.6676 26.17084 303.0384 18.80987 -1.370819      32.22924 
1 1 1 19  1  9  o 538.4965 57.29717  1319.345       119.5897  1136.547       283.3775  1358.956       131.9118  433.2832 109.3517 643.7098 34.26471 -210.4266      114.5943 
1 1 1 19  1  10 o 100.5037 16.57277  33.04132       8.303232  29.89360       18.78371  33.80577       9.256740  95.71674 29.70745 105.2907 14.70014 -9.574005      33.14553 
1 1 1 19  1  11 o 83.39668 17.29482  22.54068       9.257967  25.97132       13.03516  19.04874       13.15109  89.05442 23.95260 77.73895 24.95429 11.31547       34.58965 
1 1 1 19  1  12 o 147.8277 15.44315  70.78389       13.05213  61.26101       19.47618  78.54746       17.58532  136.6882 24.73524 158.9672 18.49679 -22.27901      30.88630 
1 1 1 19  1  13 o 131.2846 15.36085  53.11581       12.06078  53.11581       12.06078  0.000000       0.000000  131.2846 15.36085 ?        ?        ?              ?        
1 1 1 19  1  14 o 148.8364 21.03070  70.50377       18.12630  110.5539       29.79134  46.96190       22.84065  182.7026 27.26460 114.9703 32.02816 67.73231       42.06140 
1 1 1 19  1  15 o 184.4806 15.09301  88.99197       13.66993  149.5552       32.46849  75.94363       15.07075  212.8215 25.50940 156.1396 16.13896 56.68188       30.18601 
1 1 1 19  1  16 o 96.19620 20.02476  27.56767       9.514855  40.55160       25.29914  25.42856       10.26877  104.7885 34.67796 87.60386 20.03504 17.18467       40.04951 
1 1 1 19  1  17 o 99.94733 13.74479  33.10314       7.977939  26.73240       11.58959  38.84072       10.99861  88.85041 21.94080 111.0442 16.56134 -22.19382      27.48957 
1 1 1 19  1  18 o 84.16741 17.66067  27.85068       9.966324  33.42675       11.04420  3.394238       23.12954  100.5540 19.06253 67.78085 29.73577 32.77313       35.32133 
1 1 1 19  1  19 o 83.69705 13.80686  25.53973       6.946347  14.49296       11.71657  31.52703       8.625772  67.12539 23.57141 100.2687 14.38422 -33.14332      27.61372 
1 1 1 19  1  20 o 72.39909 14.75606  18.01277       6.656875  17.06269       10.77472  18.59930       8.465892  70.66989 22.57720 74.12830 19.00619 -3.458412      29.51212 
1 1 1 19  1  21 o 88.73596 13.23931  25.79872       6.747695  32.89170       10.58136  20.93745       8.759966  99.01953 18.54959 78.45240 18.89524 20.56713       26.47862 
1 1 1 19  1  22 o 67.00336 14.97435  14.40006       6.729188  21.37697       10.77468  9.938537       8.616173  77.57074 22.13568 56.43598 20.17268 21.13476       29.94871 
1 1 1 19  1  23 o 72.90527 15.26505  18.77793       7.039966  20.73489       11.02007  17.42863       9.150572  75.56629 22.61874 70.24426 20.50561 5.322029       30.53011 
1 1 1 19  1  24 o 34.58935 11.27064  -5.871041      5.572856  0.1095822      8.046377  -11.38462      7.725811  40.05444 17.55617 29.12426 14.13824 10.93017       22.54127 
1 1 1 19  1  25 o 64.88426 14.96407  15.61552       6.688253  18.10859       9.800616  13.44241       9.150093  69.05900 21.46269 60.70953 20.85776 8.349472       29.92814 
1 1 1 19  1  26 o 72.77027 14.69702  20.64027       6.710780  23.83319       10.02073  18.04384       9.036373  77.70181 21.04420 67.83874 20.52196 9.863068       29.39403 
1 1 1 19  1  27 o 35.58780 16.22950  -1.227591      7.647818  -1.227591      7.647818  0.000000       0.000000  35.58780 16.22950 ?        ?        ?              ?        
1 1 1 19  1  28 o 51.90029 13.38073  11.36966       5.406848  12.03069       7.416117  10.61963       7.899645  53.32100 18.75149 50.47958 19.09338 2.841427       26.76146 
1 1 1 19  2  0  o 155.0345 11.57174  74.07820       10.50907  65.79314       16.01164  80.34828       13.92916  147.0354 18.20822 163.0335 14.28570 -15.99806      23.14348 
1 1 1 19  2  1  o 158.7922 9.434593  71.58887       8.675631  102.7012       14.31187  53.51494       10.90829  184.4837 12.97156 133.1007 13.70346 51.38303       18.86919 
1 1 1 19  2  2  o 262.9383 16.52711  230.2752       23.59392  161.8768       38.87077  270.1756       29.68854  227.5756 28.55954 298.3010 16.64132 -70.72539      33.05421 
1 1 1 19  2  3  o 123.7016 11.86877  37.60999       7.252440  63.97071       17.17003  31.88558       8.001241  144.6393 19.84899 102.7640 13.01877 41.87528       23.73755 
1 1 1 19  2  4  o 342.9652 21.31009  351.4826       35.55185  405.7898       79.61655  337.9570       39.73320  353.6990 37.63771 332.2314 19.99708 21.46759       42.62019 
1 1 1 19  2  5  o 340.3757 16.97945  335.9752       32.85690  436.0055       58.53143  289.9503       39.70261  373.8555 26.17816 306.8959 21.63126 66.95966       33.95890 
1 1 1 19  2  6  o 69.67823 16.03386  13.85792       5.686627  11.13444       17.53995  14.17781       6.011328  72.32970 28.16659 67.02676 15.32911 5.302948       32.06772 
1 1 1 19  2  7  o 121.4998 13.89777  41.39716       7.966028  54.59555       18.41181  38.35750       8.835849  130.4393 24.50129 112.5604 13.12551 17.87888       27.79554 
1 1 1 19  2  8  o 161.0223 13.32188  83.32734       11.12958  72.00194       21.21029  87.63045       13.07407  151.9574 23.33880 170.0872 12.85265 -18.12978      26.64376 
1 1 1 19  2  9  o 274.1730 13.42515  216.7817       21.11635  287.9841       36.80479  181.8423       25.78190  305.0212 20.17567 243.3248 17.71667 61.69637       26.85029 
1 1 1 19  2  10 o 265.7948 21.27905  226.8835       26.97807  233.4091       59.80514  225.2164       30.22842  261.6547 38.21762 269.9349 18.72449 -8.280182      42.55811 
1 1 1 19  2  11 o 341.6230 22.58879  352.3762       40.94435  469.3792       82.99998  314.7462       47.07026  369.2157 37.58821 314.0304 25.06274 55.18524       45.17759 
1 1 1 19  2  12 o 44.07256 19.94284  -5.233959      11.27202  -5.233959      11.27202  0.000000       0.000000  44.07256 19.94284 ?        ?        ?              ?        
1 1 1 19  2  13 o 108.8810 23.61079  39.34085       14.93192  39.34085       14.93192  0.000000       0.000000  108.8810 23.61079 ?        ?        ?              ?        
1 1 1 19  2  14 o 214.2398 15.17492  137.3452       15.45042  163.0808       35.81366  131.4600       17.12613  221.7532 27.00428 206.7265 13.85213 15.02667       30.34984 
1 1 1 19  2  15 o 80.64293 18.21470  22.34435       8.256869  8.812343       24.89455  24.01697       8.752300  75.22663 31.89650 86.05922 17.59871 -10.83259      36.42940 
1 1 1 19  2  16 o 149.8120 22.70311  86.78283       19.45453  60.83503       32.31853  101.5284       24.36310  123.7157 39.05682 175.9083 23.15793 -52.19266      45.40622 
1 1 1 19  2  17 o 101.7485 12.89487  33.10308       7.084091  34.57888       12.74875  32.44385       8.520645  101.2981 21.69728 102.1989 13.94055 -0.9007950     25.78975 
1 1 1 19  2  18 o 53.92231 14.00226  6.760090       4.811234  11.90447       11.36431  5.636670       5.310647  63.17035 23.08664 44.67426 15.85120 18.49609       28.00453 
1 1 1 19  2  19 f 101.2181 17.68662  36.73153       10.33471  37.80946       12.76031  34.67636       17.61937  105.6200 20.94061 96.81623 28.50890 8.803795       35.37324 
1 1 1 19  2  20 o 110.6030 12.35809  35.86095       7.590744  57.15551       13.38271  25.76048       9.216805  133.4242 16.77117 87.78183 18.15537 45.64235       24.71618 
1 1 1 19  2  21 o 49.41113 13.87900  5.643864       5.841367  3.793288       10.69778  6.430018       6.972585  50.43310 21.11974 48.38916 18.01287 2.043938       27.75800 
1 1 1 19  2  22 o 85.99622 13.50971  28.24670       7.037663  13.19922       11.56424  37.09773       8.869148  63.73445 23.28943 108.2580 13.69858 -44.52355      27.01942 
1 1 1 19  2  23 o 70.67529 14.27584  17.60970       6.239899  17.64923       10.06235  17.58501       7.953940  70.18803 21.73652 71.16254 18.51277 -0.9745178     28.55169 
1 1 1 19  2  24 o 78.98061 15.07088  23.54662       7.290060  19.88500       11.85330  25.77426       9.245375  72.34739 23.72684 85.61383 18.58931 -13.26644      30.14175 
1 1 1 19  2  25 o 60.81010 14.31072  9.582155       6.448181  25.30168       11.23891  1.868584       7.872857  80.45512 22.48581 41.16509 17.70806 39.29003       28.62144 
1 1 1 19  2  26 o 50.43182 16.16967  5.267491       7.509367  6.448462       7.795661  -9.930929      27.96614  46.59830 18.58270 54.26535 26.46728 -7.667049      32.33935 
1 1 1 19  2  27 o 54.85754 15.93753  12.44080       7.794140  14.26782       8.138204  -7.806187      27.09176  58.80414 19.67552 50.91095 25.07775 7.893196       31.87506 
1 1 1 19  2  28 o 46.25352 12.79692  7.632846       5.328135  12.41932       7.818050  3.481567       7.280839  53.42378 19.20297 39.08326 16.92012 14.34052       25.59383 
1 1 1 19  3  0  o 240.1033 11.56251  173.7570       16.13435  180.5880       26.31871  169.6442       20.42184  243.4482 18.07639 236.7584 14.42259 6.689789       23.12503 
1 1 1 19  3  1  o 85.29905 12.54967  24.37814       5.662565  18.40226       10.69302  26.70707       6.675395  76.48112 22.12085 94.11698 11.85940 -17.63586      25.09935 
1 1 1 19  3  2  o 112.5229 13.99255  47.41166       7.923439  22.93138       14.02882  58.87872       9.601495  85.27795 25.51915 139.7678 11.48644 -54.48983      27.98509 
1 1 1 19  3  3  o 207.8541 12.87841  134.4156       15.07534  123.7390       25.52297  140.1361       18.68251  200.6290 21.27116 215.0791 14.52415 -14.45012      25.75681 
1 1 1 19  3  4  o 133.2365 13.23921  58.01375       8.842866  48.76450       16.74620  61.59001       10.41302  123.6444 23.50538 142.8286 12.19033 -19.18422      26.47843 
1 1 1 19  3  5  o 119.0049 15.61828  52.23844       8.999265  30.72894       17.83162  59.58922       10.42419  97.58166 28.66471 140.4282 12.41199 -42.84658      31.23656 
1 1 1 19  3  6  o 70.44143 15.80944  12.56332       4.053012  14.54867       18.93186  12.46796       4.149211  77.54555 29.50324 63.33731 11.37158 14.20824       31.61889 
1 1 1 19  3  7  o 223.1991 13.35311  158.6801       11.50375  145.6054       32.43341  160.5616       12.30367  215.3934 25.17758 231.0048 8.905687 -15.61143      26.70621 
1 1 1 19  3  8  o 61.88407 15.36376  0.7257521      3.510844  30.42449       17.44308  -0.5281831     3.584195  96.47832 28.35357 27.28982 11.84298 69.18850       30.72753 
1 1 1 19  3  9  o 225.3439 21.19315  176.5992       20.33814  148.2019       46.84519  183.1951       22.57692  205.8821 39.48174 244.8056 15.42045 -38.92354      42.38629 
1 1 1 19  3  10 o 247.7867 20.18081  202.6724       25.46529  190.6920       50.49191  206.7594       29.49068  237.4568 35.55420 258.1165 19.10393 -20.65962      40.36163 
1 1 1 19  3  11 o 93.85892 28.52641  29.35174       17.43047  29.35174       17.43047  0.000000       0.000000  93.85892 28.52641 ?        ?        ?              ?        
1 1 1 19  3  12 f 53.37307 23.18549  -0.4527534     13.76471  -0.4527534     13.76471  0.000000       0.000000  53.37307 23.18549 ?        ?        ?              ?        
1 1 1 19  3  13 o 141.2717 22.04256  63.82070       18.62359  63.82070       18.62359  0.000000       0.000000  141.2717 22.04256 ?        ?        ?              ?        
1 1 1 19  3  14 o 70.67864 18.41344  8.242420       5.459589  28.87851       23.03278  7.013940       5.619746  92.70348 32.99856 48.65380 16.34974 44.04968       36.82688 
1 1 1 19  3  15 o 113.7584 11.23321  39.54057       7.642470  0.000000       0.000000  39.54057       7.642470  ?        ?        113.7584 11.23321 ?              ?        
1 1 1 19  3  16 o 111.3531 13.95298  20.37121       6.519208  81.64118       20.63909  13.58068       6.870978  158.2581 21.80612 64.44823 17.41367 93.80983       27.90597 
1 1 1 19  3  17 o 152.4029 9.558729  69.67204       8.089178  78.74539       14.78361  65.79461       9.664257  158.3141 15.61401 146.4917 11.03086 11.82248       19.11746 
1 1 1 19  3  18 o 39.01118 11.70810  0.7088777      4.844510  -11.66182      10.24790  4.269031       5.497589  36.03126 17.17445 41.99111 15.91718 -5.959850      23.41620 
1 1 1 19  3  19 o 45.08999 12.91706  3.896663       5.131494  1.047194       9.731068  4.994255       6.039468  45.82050 19.69830 44.35948 16.71463 1.461025       25.83412 
1 1 1 19  3  20 o 217.2734 16.30890  148.6106       18.28202  136.4828       20.83065  189.2742       38.14305  205.8293 16.92191 228.7175 27.88494 -22.88818      32.61780 
1 1 1 19  3  21 o 93.48088 12.49247  27.36880       6.387511  35.35154       11.39537  23.71150       7.713171  102.0465 19.38042 84.91529 15.76851 17.13117       24.98493 
1 1 1 19  3  22 o 42.81972 12.87879  2.131917       5.329319  0.2501537      10.25597  2.827969       6.237566  45.27838 19.83389 40.36105 16.43379 4.917328       25.75757 
1 1 1 19  3  23 o 125.2572 12.61570  49.70618       9.450622  0.000000       0.000000  49.70618       9.450622  ?        ?        125.2572 12.61570 ?              ?        
1 1 1 19  3  24 o 66.49287 17.77108  12.34990       8.533907  7.480489       9.759890  28.16180       17.58728  52.07681 20.78455 80.90894 28.83136 -28.83213      35.54215 
1 1 1 19  3  25 o 100.9339 17.38820  39.65988       9.716431  36.46558       11.55121  47.38820       17.96728  98.97023 20.19907 102.8977 28.30892 -3.927437      34.77639 
1 1 1 19  3  26 o 71.75169 13.90385  19.35699       5.969868  24.42834       9.952621  16.50689       7.461137  77.77614 20.93417 65.72723 18.30378 12.04890       27.80769 
1 1 1 19  3  27 o 42.29236 12.55673  4.918097       5.245710  3.989174       8.947349  5.404636       6.475356  42.67962 18.61474 41.90510 16.85755 0.7745209      25.11346 
1 1 1 19  3  28 o 34.03703 10.90051  -0.1245216     4.833171  2.355422       6.834034  -2.606064      6.836237  36.72713 16.13666 31.34693 14.65922 5.380201       21.80102 
1 1 1 19  4  0  o 146.7995 11.21727  64.21635       9.749244  54.40703       12.83295  77.60515       14.99264  133.7738 16.04017 159.8252 15.68507 -26.05136      22.43454 
1 1 1 19  4  1  o 89.84478 11.09596  25.87099       5.429367  22.25894       9.210877  27.79425       6.721147  83.71152 18.85146 95.97803 11.70915 -12.26651      22.19192 
1 1 1 19  4  2  o 197.1853 13.33355  126.2198       14.64564  94.36385       23.56181  146.2774       18.69623  174.6858 22.55302 219.6848 14.23009 -44.99904      26.66710 
1 1 1 19  4  3  o 348.5970 16.19565  322.3001       3.953814  436.9378       71.36690  321.9471       3.959895  369.1193 32.32837 328.0748 2.018202 41.04456       32.39130 
1 1 1 19  4  4  o 81.09308 11.60780  21.02316       5.088843  18.86853       9.219934  21.96710       6.102577  76.91629 19.89383 85.26987 11.96661 -8.353584      23.21560 
1 1 1 19  4  5  o 251.0188 15.39284  197.6693       21.65872  187.6434       37.25731  202.7870       26.61859  244.5354 25.47554 257.5022 17.28453 -12.96686      30.78568 
1 1 1 19  4  6  o 174.7262 12.78107  96.45089       12.08878  86.90184       21.82164  100.6790       14.52055  167.2720 21.81312 182.1803 13.32708 -14.90833      25.56215 
1 1 1 19  4  7  o 137.6341 13.87385  63.70420       9.347519  50.60219       17.96433  68.56864       10.94608  124.8092 24.93912 150.4589 12.16451 -25.64961      27.74770 
1 1 1 19  4  8  o 129.4022 19.78782  65.05716       10.03017  38.53260       30.03555  68.38640       10.64104  108.5777 37.76182 150.2266 11.84380 -41.64890      39.57563 
1 1 1 19  4  9  o 68.57561 20.21934  8.733595       9.664539  -4.321880      31.37361  10.10235       10.15854  76.33611 34.00406 60.81510 21.88631 15.52100       40.43867 
1 1 1 19  4  10 o 147.1339 21.85780  68.29719       19.23382  68.29719       19.23382  0.000000       0.000000  147.1339 21.85780 ?        ?        ?              ?        
1 1 1 19  4  11 o 48.87115 21.46586  -1.805178      12.08532  -1.805178      12.08532  0.000000       0.000000  48.87115 21.46586 ?        ?        ?              ?        
1 1 1 19  4  12 o 116.4180 13.69149  45.15151       8.556482  37.79272       14.60455  48.99763       10.55835  106.5500 23.54567 126.2860 13.97960 -19.73602      27.38298 
1 1 1 19  4  13 o 229.7043 12.00267  146.9128       14.52184  205.0119       30.18104  129.4100       16.56546  254.2379 19.84941 205.1706 13.50026 49.06737       24.00533 
1 1 1 19  4  14 o 87.19376 14.42001  20.79889       5.026100  30.59402       15.66848  19.67538       5.306527  94.09262 26.63901 80.29491 11.05035 13.79771       28.84003 
1 1 1 19  4  15 o 54.17745 13.56231  8.910152       4.575070  -1.069041      13.91896  10.11889       4.844231  52.28894 23.00027 56.06596 14.37818 -3.777023      27.12461 
1 1 1 19  4  16 o 161.6862 12.17077  70.25546       9.624173  107.0547       22.64795  62.14583       10.63188  181.4321 20.87221 141.9404 12.52443 39.49168       24.34154 
1 1 1 19  4  17 o 50.01370 12.76122  7.280975       5.068090  -4.259484      11.14799  10.28753       5.690098  43.73808 19.80841 56.28933 16.09416 -12.55125      25.52244 
1 1 1 19  4  18 o 33.01729 11.08185  -6.031416      4.844485  -8.148357      10.24366  -5.421541      5.498208  38.41846 17.95929 27.61612 12.98821 10.80234       22.16370 
1 1 1 19  4  19 o 80.06812 14.84342  17.17765       5.323288  30.66805       14.88862  15.20034       5.700077  91.80466 25.95936 68.33156 14.40210 23.47311       29.68685 
1 1 1 19  4  20 o 47.97066 12.65984  6.487957       4.714231  0.4868916      9.968279  8.216801       5.350370  45.37010 19.71987 50.57123 15.88122 -5.201130      25.31968 
1 1 1 19  4  21 o 40.47967 13.35159  -7.095976      7.310034  -3.888678      12.88623  -8.617816      8.876478  46.56171 21.16922 34.39763 16.27650 12.16407       26.70319 
1 1 1 19  4  22 o 155.1579 15.81079  90.41737       11.54694  71.42439       22.64373  97.09193       13.42339  135.0202 28.91337 175.2956 12.80398 -40.27534      31.62159 
1 1 1 19  4  23 o 65.14414 16.47910  13.14569       7.879052  22.84520       13.66794  8.318264       9.642422  76.63682 25.49508 53.65147 20.88646 22.98535       32.95820 
1 1 1 19  4  24 o 129.0921 23.40781  63.67425       17.40652  63.67425       17.40652  0.000000       0.000000  129.0921 23.40781 ?        ?        ?              ?        
1 1 1 19  4  25 o 43.03149 12.99852  1.477772       5.877702  8.330407       9.609365  -2.618618      7.429618  51.41888 20.58822 34.64411 15.87360 16.77477       25.99704 
1 1 1 19  4  26 o 132.9391 9.425017  56.29657       7.243671  76.84653       12.30819  45.40722       8.959623  149.8410 13.73464 116.0372 12.91059 33.80373       18.85003 
1 1 1 19  4  27 o 37.85210 11.33561  3.458838       4.262903  -1.042348      8.860758  4.814425       4.862629  36.99177 17.08869 38.71243 14.89835 -1.720665      22.67122 
1 1 1 19  4  28 o 69.34095 11.68810  22.43117       5.320189  10.94615       9.198037  28.20523       6.521839  49.04352 19.96115 89.63837 12.16549 -40.59485      23.37621 
1 1 1 19  5  0  o 148.9391 12.62372  73.62561       9.759524  55.47483       17.81843  81.40444       11.66485  133.7482 22.27589 164.1299 11.88352 -30.38168      25.24744 
1 1 1 19  5  1  o 41.81275 11.19829  3.474089       4.096886  -1.713870      6.769700  6.472164       5.146268  36.42070 16.02989 47.20480 15.64126 -10.78411      22.39657 
1 1 1 19  5  2  o 221.7658 10.40667  145.7696       13.40259  165.0161       22.26605  134.8341       16.78368  232.6233 16.00456 210.9084 13.30598 21.71486       20.81334 
1 1 1 19  5  3  o 112.0979 9.335257  36.79755       6.097641  43.89186       10.09777  32.72592       7.649874  120.2091 14.04566 103.9867 12.30071 16.22233       18.67051 
1 1 1 19  5  4  o 123.5433 12.32163  52.09738       7.875494  34.87360       13.13792  61.75793       9.839275  104.1642 21.78957 142.9225 11.51108 -38.75835      24.64326 
1 1 1 19  5  5  o 243.2666 10.91429  184.1510       15.48475  161.3219       23.76970  200.9822       20.40978  229.2620 17.33585 257.2712 13.26481 -28.00914      21.82858 
1 1 1 19  5  6  o 60.25144 11.34545  11.75468       3.772693  9.772406       7.858410  12.34839       4.300724  57.65464 19.33412 62.84824 11.87722 -5.193600      22.69089 
1 1 1 19  5  7  o 301.4135 21.22703  307.9229       27.40930  276.1797       66.65307  314.3834       30.06940  282.5395 39.44524 320.2874 15.69779 -37.74783      42.45407 
1 1 1 19  5  8  o 44.46717 14.58671  -1.879422      4.897142  -3.750533      17.79017  -1.726014      5.093940  57.99086 25.73118 30.94348 13.74752 27.04738       29.17341 
1 1 1 19  5  9  o 120.2146 13.89937  44.21003       9.993060  44.21003       9.993060  0.000000       0.000000  120.2146 13.89937 ?        ?        ?              ?        
1 1 1 19  5  10 o 77.82076 24.82549  19.53164       13.03115  19.53164       13.03115  0.000000       0.000000  77.82076 24.82549 ?        ?        ?              ?        
1 1 1 19  5  11 o 90.05820 14.57731  25.46957       7.312891  30.40843       12.88026  23.12020       8.883552  95.60367 22.83985 84.51273 18.11996 11.09094       29.15461 
1 1 1 19  5  12 f 278.1335 12.67075  241.0877       19.08352  246.8647       35.53139  238.7456       22.62352  277.6544 21.39742 278.6127 13.57729 -0.9582825     25.34151 
1 1 1 19  5  13 o 226.8196 12.55697  165.2760       14.93697  154.4258       28.50315  169.3839       17.53804  218.6930 21.79273 234.9463 12.48148 -16.25327      25.11395 
1 1 1 19  5  14 o 74.75481 13.11845  20.48033       4.281533  11.74718       13.14673  21.51649       4.528411  65.30288 24.64793 84.20673 8.991926 -18.90385      26.23691 
1 1 1 19  5  15 o 294.9329 8.110419  261.2215       14.10513  234.6659       18.18685  301.3055       22.34425  276.8362 10.98470 313.0296 11.93532 -36.19339      16.22084 
1 1 1 19  5  16 o 117.9377 9.759974  35.19740       5.897579  61.10111       13.18923  28.72373       6.593464  139.2173 15.84091 96.65816 11.40588 42.55913       19.51995 
1 1 1 19  5  17 o 111.7039 12.35045  43.67399       6.856341  33.49648       12.76498  47.80077       8.128393  98.70338 22.16646 124.7045 10.89874 -26.00110      24.70090 
1 1 1 19  5  18 o 112.6411 14.99349  50.96034       7.223892  30.59906       17.02502  55.43109       7.977645  90.80684 28.29883 134.4753 9.919412 -43.66844      29.98697 
1 1 1 19  5  19 o 109.9830 11.79887  40.22474       6.268848  37.59369       12.77952  41.05846       7.193835  104.4974 21.17393 115.4686 10.41719 -10.97112      23.59773 
1 1 1 19  5  20 f 95.15771 14.81904  20.72469       5.369234  48.86664       18.11773  18.01517       5.621771  114.4054 26.92723 75.91003 12.38305 38.49538       29.63808 
1 1 1 19  5  21 o 42.49331 13.45425  1.218869       5.094409  -9.700646      15.75575  2.493750       5.383595  47.18764 22.12663 37.79897 15.31271 9.388676       26.90850 
1 1 1 19  5  22 f 134.9110 13.35102  60.65811       10.61789  55.47550       13.70378  68.44296       16.79546  128.7201 17.80113 141.1018 19.90274 -12.38171      26.70205 
1 1 1 19  5  23 o 46.72796 13.45661  4.825152       5.618784  6.248437       9.831110  4.134707       6.847328  50.45961 20.59829 42.99630 17.32143 7.463314       26.91322 
1 1 1 19  5  24 o 75.97438 14.32688  22.64239       6.653102  18.35684       11.10540  25.04157       8.309276  67.90022 22.98286 84.04855 17.11214 -16.14832      28.65375 
1 1 1 19  5  25 o 204.7667 13.45200  161.0084       15.09334  104.8178       22.11810  209.9780       20.64807  160.3666 23.06149 249.1667 13.85616 -88.80009      26.90401 
1 1 1 19  5  26 o 44.90236 13.35661  5.982714       6.189372  -10.30593      15.54929  9.049430       6.746907  40.94953 19.91992 48.85518 17.79867 -7.905647      26.71321 
1 1 1 19  5  27 o 46.59868 12.83435  8.633365       4.865897  4.612111       11.71005  9.472610       5.349616  44.18859 20.12490 49.00877 15.93330 -4.820179      25.66870 
1 1 1 19  6  0  o 206.1273 12.91814  129.9520       15.78288  156.0999       23.27988  107.7108       21.47048  225.5093 17.26116 186.7452 19.22410 38.76407       25.83628 
1 1 1 19  6  1  o 133.6715 11.10148  60.05014       7.829282  37.38717       12.13025  76.23257       10.25022  108.5079 19.40457 158.8351 10.79047 -50.32721      22.20297 
1 1 1 19  6  2  o 305.6642 12.13523  290.6598       21.60607  268.7329       33.89760  305.6636       28.04018  294.7982 19.22639 316.5301 14.81220 -21.73181      24.27046 
1 1 1 19  6  3  o 179.5835 9.344728  98.23048       9.988117  95.95845       14.76833  100.1458       13.55961  177.5071 13.91135 181.6599 12.48079 -4.152740      18.68946 
1 1 1 19  6  4  o 212.8513 9.934132  138.6591       12.52276  134.0574       18.89304  142.2650       16.72432  209.3753 15.08794 216.3274 12.92679 -6.952148      19.86826 
1 1 1 19  6  5  o 117.1998 11.96502  46.08735       7.493483  31.86815       11.92960  55.35396       9.630502  99.34441 20.74815 135.0553 11.92315 -35.71087      23.93005 
1 1 1 19  6  6  o 138.3915 14.15143  76.30224       9.083382  29.10118       15.39822  101.4932       11.24908  93.62302 26.37412 183.1600 10.26928 -89.53698      28.30287 
1 1 1 19  6  7  o 153.5779 9.996216  72.20378       9.166731  77.63122       13.08264  66.96931       12.84797  159.3490 13.72776 147.8068 14.53430 11.54222       19.99243 
1 1 1 19  6  8  o 280.4164 18.31905  245.2236       30.72222  245.2236       30.72222  0.000000       0.000000  280.4164 18.31905 ?        ?        ?              ?        
1 1 1 19  6  9  o 278.4885 12.37921  242.6166       20.36773  235.0925       31.00144  248.3308       27.01660  273.7157 18.93808 283.2612 15.94767 -9.545441      24.75841 
1 1 1 19  6  10 o 290.8849 13.38505  268.4817       21.10834  261.0334       38.66686  271.6436       25.19350  284.7692 22.70386 297.0007 14.18354 -12.23151      26.77009 
1 1 1 19  6  11 f 151.0600 10.09105  71.84757       8.867505  63.07114       13.70339  78.17019       11.63100  142.3157 16.10011 159.8042 12.16977 -17.48859      20.18210 
1 1 1 19  6  12 o 217.8017 11.19623  142.4905       13.06665  160.6921       25.35243  135.9066       15.24786  225.0526 18.83602 210.5508 12.10893 14.50180       22.39245 
1 1 1 19  6  13 f 123.7343 13.34835  52.88457       7.304137  43.62855       16.19482  55.24818       8.183765  112.8267 24.68652 134.6418 10.16311 -21.81512      26.69669 
1 1 1 19  6  14 o 111.1041 11.32636  41.94325       6.092942  34.02437       11.92271  44.74234       7.088453  101.0446 20.43173 121.1636 9.782120 -20.11895      22.65271 
1 1 1 19  6  15 o 194.0623 9.619085  111.1985       10.38330  133.7104       19.14515  101.8175       12.35879  206.1301 15.52998 181.9944 11.35459 24.13565       19.23817 
1 1 1 19  6  16 o 200.6938 9.892134  126.9794       11.27763  122.4604       18.95880  129.4542       14.02975  196.4508 16.13655 204.9368 11.44678 -8.486053      19.78427 
1 1 1 19  6  17 o 122.6906 14.97925  56.63353       8.301266  40.43363       17.68100  61.21425       9.401937  104.5114 27.80237 140.8698 11.15972 -36.35842      29.95849 
1 1 1 19  6  18 f 161.3339 10.04180  80.79336       9.132153  86.14889       15.98889  78.20040       11.12535  163.8961 16.31185 158.7716 11.71642 5.124588       20.08360 
1 1 1 19  6  19 o 203.4781 21.52180  160.6048       16.98093  144.6177       42.78727  163.5936       18.50026  179.1265 40.84608 227.8296 13.57755 -48.70306      43.04361 
1 1 1 19  6  20 o 120.0846 12.82297  47.72881       9.198236  46.02118       13.13316  49.37301       12.88688  117.6309 18.66816 122.5383 17.58448 -4.907372      25.64594 
1 1 1 19  6  21 o 84.01497 14.40899  26.43810       7.621535  15.50483       12.00745  33.81504       9.863117  66.46406 23.80794 101.5659 16.23753 -35.10182      28.81797 
1 1 1 19  6  22 o 38.34470 12.15715  -0.7710772     5.412264  -6.573669      10.69123  1.228372       6.275843  39.28234 18.35788 37.40707 15.94281 1.875271       24.31429 
1 1 1 19  6  23 o 125.5096 12.80153  54.83088       8.818943  79.60645       13.13538  34.49743       11.89971  155.3985 14.13349 95.62072 21.34856 59.77778       25.60306 
1 1 1 19  6  24 f 128.2557 15.87423  72.70609       9.472507  47.79246       18.78646  81.19940       10.96894  98.31845 29.55580 158.1930 11.59395 -59.87451      31.74846 
1 1 1 19  6  25 o 41.36281 12.52049  3.681021       5.108745  3.580904       9.730224  3.719123       6.002673  43.80042 19.24931 38.92519 16.01606 4.875229       25.04097 
1 1 1 19  6  26 o 33.04436 11.30088  -4.586258      5.382819  -7.188006      12.35458  -3.976649      5.980280  37.64984 18.18115 28.43888 13.42705 9.210953       22.60177 
1 1 1 19  7  0  f 49.50760 11.56458  7.343975       3.996183  8.654205       5.024570  5.088498       6.592415  52.53581 15.15444 46.47938 17.47287 6.056435       23.12916 
1 1 1 19  7  1  f 137.9336 9.177020  57.94667       7.569708  59.03322       10.74808  56.87729       10.66280  139.2301 12.90777 136.6370 13.04838 2.593048       18.35404 
1 1 1 19  7  2  o 94.66904 12.12155  27.86536       6.599304  38.28464       9.869766  19.44063       8.874949  111.7862 14.76292 77.55188 19.22977 34.23431       24.24310 
1 1 1 19  7  3  o 165.4909 10.81659  84.14177       10.67398  83.83246       15.68647  84.40848       14.56628  165.0338 15.89301 165.9481 14.67676 -0.9142609     21.63319 
1 1 1 19  7  4  o 186.2953 13.23900  105.9746       14.75039  0.000000       0.000000  105.9746       14.75039  ?        ?        186.2953 13.23900 ?              ?        
1 1 1 19  7  5  o 134.4960 10.87466  54.89965       8.747252  0.000000       0.000000  54.89965       8.747252  ?        ?        134.4960 10.87466 ?              ?        
1 1 1 19  7  6  o 252.8023 20.10143  202.2852       28.49191  185.5780       34.23512  239.9329       51.39119  240.2223 23.82936 265.3824 32.37951 -25.16010      40.20287 
1 1 1 19  7  7  o 188.5067 16.03681  111.4152       17.83200  99.19525       23.01067  129.7865       28.21390  176.3283 21.82031 200.6850 23.50725 -24.35670      32.07362 
1 1 1 19  7  8  o 133.6109 20.20322  56.63211       16.14391  56.63211       16.14391  0.000000       0.000000  133.6109 20.20322 ?        ?        ?              ?        
1 1 1 19  7  9  o 73.11250 12.02109  14.67443       4.427177  23.01922       9.740683  12.50181       4.970197  83.63309 19.78399 62.59192 13.66089 21.04117       24.04217 
1 1 1 19  7  10 o 129.4828 14.01090  57.81918       8.571507  47.12711       17.39125  61.24978       9.851098  117.4549 25.48987 141.5107 11.63990 -24.05573      28.02179 
1 1 1 19  7  11 o 251.9100 8.909727  189.1097       12.64608  177.8438       15.29381  213.4645       22.48653  241.4457 10.59131 262.3744 14.33029 -20.92865      17.81945 
1 1 1 19  7  12 f 106.7121 13.09068  37.52880       6.104039  35.69566       14.49918  37.92368       6.729445  101.8983 24.15928 111.5258 10.08922 -9.627533      26.18135 
1 1 1 19  7  13 o 191.1318 9.062366  108.3153       9.681177  126.2102       17.59070  100.5400       11.59521  201.0354 14.63067 181.2282 10.69810 19.80717       18.12473 
1 1 1 19  7  14 o 168.7081 10.40722  90.47003       9.467044  86.02643       17.40230  92.33791       11.28267  163.9612 17.74677 173.4550 10.87625 -9.493774      20.81443 
1 1 1 19  7  15 o 69.47531 13.54057  13.00889       4.450075  21.84879       11.80541  11.54475       4.804489  79.26109 23.33496 59.68952 13.74292 19.57157       27.08114 
1 1 1 19  7  16 o 46.88108 11.13180  7.501791       3.821530  -17.28216      12.84310  9.909297       4.002840  38.29607 18.50377 55.46609 12.38056 -17.17002      22.26360 
1 1 1 19  7  17 o 203.0460 16.11035  137.1158       13.70435  144.6585       35.28561  135.7759       14.87183  197.0279 29.94495 209.0642 11.89429 -12.03629      32.22071 
1 1 1 19  7  18 o 219.6503 11.83466  150.2098       15.54654  0.000000       0.000000  150.2098       15.54654  ?        ?        219.6503 11.83466 ?              ?        
1 1 1 19  7  19 o 135.4941 12.87997  60.22902       10.38163  69.35042       15.44247  52.70681       14.02357  145.0693 17.79897 125.9190 18.62178 19.15027       25.75993 
1 1 1 19  7  20 o 98.03545 13.99501  34.82750       6.648005  30.20679       14.18003  36.12927       7.526421  88.79511 25.41302 107.2758 11.73115 -18.48067      27.99002 
1 1 1 19  7  21 o 132.1075 15.85841  58.63282       9.265271  71.54205       22.25088  55.92500       10.19078  131.9951 28.98056 132.2200 12.88736 -0.2249451     31.71683 
1 1 1 19  7  22 o 132.2935 11.57809  52.48520       8.015538  75.24873       16.79648  45.77242       9.121146  145.6624 19.28077 118.9247 12.82422 26.73774       23.15619 
1 1 1 19  7  23 o 143.4883 18.48151  94.52689       11.78717  70.54366       25.65324  100.9454       13.27103  111.6203 34.72945 175.3563 12.65426 -63.73604      36.96302 
1 1 1 19  7  24 o 83.19504 15.86709  30.76986       8.466578  22.21922       12.50688  38.00304       11.50310  68.80607 24.33499 97.58401 20.36827 -28.77795      31.73417 
1 1 1 19  7  25 o 50.76459 15.31494  9.745317       8.329740  5.196705       11.57543  14.63037       11.99588  45.77125 20.50211 55.75793 22.75637 -9.986675      30.62987 
1 1 1 19  7  26 o 42.06620 13.17229  4.872653       5.826899  5.957167       12.28728  4.557999       6.618428  44.90163 20.51361 39.23077 16.52964 5.670856       26.34458 
1 1 1 19  8  0  o 162.6070 11.37538  81.57593       10.20337  82.40958       18.38424  81.20483       12.26594  162.1448 18.95816 163.0692 12.57716 -0.9243927     22.75076 
1 1 1 19  8  1  o 101.6290 13.28808  32.16641       7.166546  34.72390       13.45449  31.15340       8.467740  102.5281 22.55484 100.7299 14.05603 1.798210       26.57617 
1 1 1 19  8  2  o 272.6941 13.57815  241.9518       20.47958  208.7908       34.98884  259.2332       25.25835  255.1587 22.92835 290.2295 14.55181 -35.07082      27.15630 
1 1 1 19  8  3  o 49.90823 16.30102  7.511830       5.596981  0.000000       0.000000  7.511830       5.596981  ?        ?        49.90823 16.30102 ?              ?        
1 1 1 19  8  4  o 46.99494 17.54793  5.455842       6.627318  0.000000       0.000000  5.455842       6.627318  ?        ?        46.99494 17.54793 ?              ?        
1 1 1 19  8  5  o 165.7426 18.71217  86.48495       18.54833  86.48495       18.54833  0.000000       0.000000  165.7426 18.71217 ?        ?        ?              ?        
1 1 1 19  8  6  o 67.38747 14.11993  15.55506       6.195372  8.221115       11.39967  18.62917       7.380462  58.85882 22.76648 75.91611 16.70858 -17.05729      28.23985 
1 1 1 19  8  7  o 107.0395 9.094030  34.89426       5.604090  23.47238       7.518834  49.17026       8.405912  87.11965 14.43072 126.9593 11.07067 -39.83968      18.18806 
1 1 1 19  8  8  o 58.19877 12.24538  10.84399       4.578067  10.61786       6.441697  11.07476       6.507534  57.65480 17.30135 58.74273 17.33381 -1.087929      24.49076 
1 1 1 19  8  9  o 47.20023 11.10580  6.002205       3.566437  9.372203       6.085828  4.239522       4.401411  54.47510 16.91002 39.92535 14.40162 14.54974       22.21161 
1 1 1 19  8  10 o 59.30464 11.86375  11.32415       4.115371  10.87224       7.843874  11.49579       4.834154  58.82389 19.30171 59.78538 13.79994 -0.9614868     23.72750 
1 1 1 19  8  11 o 82.60580 10.18382  19.82416       4.545750  26.45808       8.576507  17.23245       5.360661  90.39001 16.47203 74.82159 11.97968 15.56842       20.36763 
1 1 1 19  8  12 o 120.3594 9.805319  45.22937       6.646069  44.81408       11.45810  45.43993       8.158755  119.1050 16.08556 121.6137 11.21747 -2.508690      19.61064 
1 1 1 19  8  13 o 185.1839 9.085456  106.1343       9.675692  107.7606       16.07465  105.2104       12.11651  185.3560 14.50068 185.0119 10.95044 0.3441315      18.17091 
1 1 1 19  8  14 o 64.28649 12.97220  9.962262       4.186916  21.83773       10.46552  7.699356       4.568447  79.57505 21.48719 48.99793 14.54003 30.57712       25.94440 
1 1 1 19  8  15 o 159.5314 11.57842  79.09384       9.276526  86.02962       19.55067  77.07864       10.53836  161.0863 20.29349 157.9765 11.15409 3.109756       23.15684 
1 1 1 19  8  16 o 52.08484 17.35407  2.044451       4.450764  -1.326478      29.83925  2.121154       4.501116  69.14619 31.72975 35.02349 14.06689 34.12270       34.70813 
1 1 1 19  8  17 o 114.1325 13.39974  36.55741       8.094747  62.13433       16.53495  28.49541       9.283252  135.9482 20.33682 92.31686 17.45352 43.63132       26.79947 
1 1 1 19  8  18 o 103.0166 14.50203  34.08382       7.958535  44.93191       15.07401  29.89132       9.371066  111.6523 23.32633 94.38087 17.23711 17.27140       29.00407 
1 1 1 19  8  19 o 79.05887 14.31949  22.28360       5.989778  20.22403       13.60529  22.77877       6.671072  73.51539 25.42357 84.60235 13.18460 -11.08696      28.63898 
1 1 1 19  8  20 o 111.9662 13.08217  42.11952       7.449961  45.84254       14.63619  40.81761       8.655087  110.9896 22.81203 112.9429 12.81345 -1.953316      26.16435 
1 1 1 19  8  21 o 70.65396 14.91847  17.48669       5.687566  21.00817       13.85263  16.77270       6.237555  71.53465 25.57742 69.77328 15.36355 1.761360       29.83694 
1 1 1 19  8  22 o 69.25343 15.18133  19.68443       5.983601  13.40272       18.69277  20.40158       6.315926  61.36213 26.83056 77.14473 14.21309 -15.78260      30.36265 
1 1 1 19  8  23 o 39.13518 11.70974  3.102119       4.675964  -4.997705      10.03196  5.350274       5.285196  37.03421 17.45625 41.23614 15.61254 -4.201931      23.41949 
1 1 1 19  8  24 o 41.09461 12.89740  3.138002       4.684461  5.547803       12.78984  2.764642       5.034290  47.09530 21.28300 35.09393 14.57415 12.00138       25.79480 
1 1 1 19  8  25 o 57.54534 15.00375  11.50535       5.486283  28.88641       13.09865  7.807475       6.041773  70.42165 24.90429 44.66903 16.73996 25.75263       30.00749 
1 1 1 19  9  0  f 186.6473 9.416445  107.4584       10.47884  101.0616       15.09282  113.4117       14.56016  181.0199 13.94112 192.2747 12.66187 -11.25475      18.83289 
1 1 1 19  9  1  o 68.76195 11.36688  15.47479       4.628953  18.50610       6.387572  12.12221       6.717544  76.21006 14.54512 61.31384 17.47178 14.89622       22.73376 
1 1 1 19  9  2  o 174.1702 12.14061  96.19473       11.25244  92.49654       21.18523  97.64805       13.28066  169.8961 20.84987 178.4443 12.44430 -8.548203      24.28123 
1 1 1 19  9  3  o 81.74049 11.83501  20.44982       5.785648  20.44982       5.785648  0.000000       0.000000  81.74049 11.83501 ?        ?        ?              ?        
1 1 1 19  9  4  o 35.78975 14.84429  1.252517       5.213178  1.252517       5.213178  0.000000       0.000000  35.78975 14.84429 ?        ?        ?              ?        
1 1 1 19  9  5  o 62.28582 11.64519  13.02831       4.529865  16.19699       5.907009  8.504562       7.057940  71.13104 14.37994 53.44060 18.32100 17.69044       23.29038 
1 1 1 19  9  6  o 35.18646 14.85857  0.6584470      5.367063  0.6584470      5.367063  0.000000       0.000000  35.18646 14.85857 ?        ?        ?              ?        
1 1 1 19  9  7  o 95.70500 10.27140  28.42782       5.785561  28.11203       7.529351  28.88307       9.040380  95.38149 13.19919 96.02851 15.74129 -0.6470184     20.54280 
1 1 1 19  9  8  o 135.5828 8.744315  56.32207       7.053825  48.90140       9.618567  64.95683       10.37562  125.8389 12.78054 145.3267 11.93775 -19.48781      17.48863 
1 1 1 19  9  9  o 48.10899 11.68783  5.287528       4.246633  1.350524       5.400461  11.66601       6.873957  36.33464 15.09259 59.88333 17.85035 -23.54869      23.37566 
1 1 1 19  9  10 o 62.79414 12.00855  12.69122       4.745606  8.613126       6.482977  17.39907       6.965583  52.74455 17.55926 72.84372 16.38578 -20.09917      24.01711 
1 1 1 19  9  11 o 26.63241 8.980951  -6.467886      3.848306  -5.778871      4.874547  -7.607769      6.269745  25.09548 11.92880 28.16935 13.42883 -3.073875      17.96190 
1 1 1 19  9  12 o 68.69029 12.33568  15.77019       5.422741  8.129760       7.703472  23.27505       7.634819  52.81918 19.05276 84.56142 15.67381 -31.74224      24.67136 
1 1 1 19  9  13 o 103.9305 10.16291  36.59346       5.660304  26.74288       9.088275  42.83589       7.234817  89.77946 17.55520 118.0814 10.24471 -28.30199      20.32582 
1 1 1 19  9  14 o 120.3280 16.85145  60.36709       8.388744  36.46363       21.55466  64.63389       9.106721  95.82635 32.02103 144.8297 10.51376 -49.00337      33.70290 
1 1 1 19  9  15 o 85.77501 15.43726  25.56277       7.530317  26.55664       13.57879  25.12137       9.049331  85.22699 25.00784 86.32302 18.10644 -1.096031      30.87451 
1 1 1 19  9  16 o 66.93321 14.91873  16.53289       6.963452  6.078387       13.73399  20.15042       8.078884  56.88213 23.88084 76.98430 17.88795 -20.10217      29.83745 
1 1 1 19  9  17 o 111.1235 13.95194  47.17115       7.981829  30.23421       13.95305  55.40951       9.731334  89.51925 25.06665 132.7278 12.25926 -43.20858      27.90388 
1 1 1 19  9  18 o 52.58904 13.58615  9.105389       5.493546  -7.219450      14.89196  11.67684       5.910397  46.63328 21.75052 58.54479 16.28646 -11.91151      27.17230 
1 1 1 19  9  19 o 173.3468 12.08800  103.0994       11.58722  96.14409       20.04905  106.5878       14.19870  164.6961 20.35468 181.9975 13.04478 -17.30138      24.17600 
1 1 1 19  9  20 o 61.08028 15.31248  12.81870       6.197083  16.27488       13.18286  11.83829       7.021231  64.72800 24.62115 57.43257 18.21227 7.295425       30.62496 
1 1 1 19  9  21 o 43.66813 12.85412  4.749656       5.108023  -3.524048      12.43836  6.428050       5.602221  42.84351 19.94780 44.49274 16.21725 -1.649239      25.70824 
1 1 1 19  9  22 o 40.65154 13.26963  -0.8685373     5.152406  8.056245       13.69197  -2.340851      5.561183  51.69624 22.77345 29.60683 13.62726 22.08941       26.53926 
1 1 1 19  9  23 o 34.96976 11.04359  1.153930       4.335479  -4.574788      9.572452  2.632318       4.862827  35.45834 16.81432 34.48117 14.32208 0.9771767      22.08718 
1 1 1 19  9  24 o 50.16389 14.61932  8.275960       4.783078  20.93988       15.69834  6.980007       5.021854  57.45276 24.85889 42.87502 15.39264 14.57774       29.23864 
1 1 1 19  10 0  o 173.4077 12.08548  99.78245       10.96358  83.81231       20.32584  106.3354       13.02003  160.6665 21.15324 186.1489 11.69513 -25.48241      24.17097 
1 1 1 19  10 1  o 141.7508 12.37008  61.85923       10.48684  61.85923       10.48684  0.000000       0.000000  141.7508 12.37008 ?        ?        ?              ?        
1 1 1 19  10 2  o 100.2446 12.17914  30.91996       7.301696  30.91996       7.301696  0.000000       0.000000  100.2446 12.17914 ?        ?        ?              ?        
1 1 1 19  10 3  o 43.75063 10.91842  4.224687       3.662125  1.250404       4.659171  9.032445       5.923642  34.05544 14.07163 53.44582 16.69842 -19.39038      21.83685 
1 1 1 19  10 4  o 50.16915 11.00898  8.116398       3.870388  10.82542       4.865412  3.447806       6.387132  57.89058 14.16798 42.44773 16.85405 15.44285       22.01796 
1 1 1 19  10 5  o 52.74592 11.92498  8.919398       4.108226  9.879634       4.836365  6.431048       7.785487  55.27567 14.46295 50.21616 18.96428 5.059509       23.84997 
1 1 1 19  10 6  o 94.70023 9.291424  27.30045       5.206957  24.33915       6.789161  31.53052       8.114253  88.66567 12.80307 100.7348 13.46861 -12.06911      18.58285 
1 1 1 19  10 7  o 214.5813 10.11171  140.8353       12.97666  140.8353       12.97666  0.000000       0.000000  214.5813 10.11171 ?        ?        ?              ?        
1 1 1 19  10 8  o 156.8643 9.432462  76.59599       8.845273  77.53651       12.72445  75.71654       12.30433  157.7254 13.48935 156.0032 13.18798 1.722214       18.86492 
1 1 1 19  10 9  o 73.27628 10.17874  15.90511       4.495577  5.961387       5.767415  31.30133       7.176516  45.96075 16.49624 100.5918 11.92902 -54.63106      20.35749 
1 1 1 19  10 10 o 51.59486 10.08818  7.047725       4.191940  -3.254983      6.052574  16.54566       5.811376  31.67621 14.44268 71.51350 14.08882 -39.83730      20.17637 
1 1 1 19  10 11 o 154.8359 12.23026  74.53278       11.32540  74.53278       11.32540  0.000000       0.000000  154.8359 12.23026 ?        ?        ?              ?        
1 1 1 19  10 12 o 108.0020 12.51924  37.56448       7.608674  41.28118       12.73301  35.50029       9.489159  110.3018 20.04017 105.7022 15.01058 4.599548       25.03848 
1 1 1 19  10 13 o 95.28734 13.50111  37.50686       6.842505  15.78727       12.85291  46.09725       8.083178  68.57864 24.62481 121.9960 11.07873 -53.41738      27.00222 
1 1 1 19  10 14 o 149.5577 16.84364  72.78173       15.06576  72.78173       15.06576  0.000000       0.000000  149.5577 16.84364 ?        ?        ?              ?        
1 1 1 19  10 15 o 170.6607 12.21785  95.49593       12.44677  102.4194       18.27703  89.50804       16.99734  176.3628 17.32816 164.9585 17.22899 11.40428       24.43569 
1 1 1 19  10 16 o 98.26157 16.29627  35.43206       9.405893  32.70543       12.90271  38.52435       13.74068  94.06745 23.10288 102.4557 22.98978 -8.388229      32.59253 
1 1 1 19  10 17 f 81.58628 17.77189  26.95395       9.978470  18.65046       15.52545  32.79815       13.02496  70.24898 26.71978 92.92358 23.43956 -22.67461      35.54378 
1 1 1 19  10 18 o 94.54047 13.78590  29.13555       6.857159  40.82774       13.42519  25.00858       7.976051  103.8924 22.27554 85.18850 16.24823 18.70393       27.57181 
1 1 1 19  10 19 o 63.85349 13.61129  16.84156       5.840027  6.691699       12.81851  19.50015       6.560441  52.66655 22.62390 75.04043 15.14028 -22.37388      27.22259 
1 1 1 19  10 20 o 67.81440 14.69663  19.89322       6.199121  12.10720       16.51412  21.17032       6.688232  58.04464 25.30352 77.58416 14.95647 -19.53952      29.39327 
1 1 1 19  10 21 o 50.60043 14.93332  5.844708       6.237241  19.61164       13.80724  2.315060       6.991237  62.91494 24.84351 38.28592 16.57756 24.62902       29.86663 
1 1 1 19  10 22 o 51.30354 14.85176  7.982464       5.369555  21.15969       14.34633  5.835800       5.790431  61.16391 24.91568 41.44318 16.17119 19.72073       29.70351 
1 1 1 19  10 23 o 65.63578 15.12710  21.45632       6.147069  25.45492       20.27830  21.05170       6.450585  57.24331 26.22694 74.02825 15.08191 -16.78495      30.25419 
1 1 1 19  11 0  o 29.18667 13.26416  -2.684040      5.052424  -2.684040      5.052424  0.000000       0.000000  29.18667 13.26416 ?        ?        ?              ?        
1 1 1 19  11 1  o 126.7636 8.688949  49.71349       6.585458  51.11914       9.326075  48.31553       9.300467  128.6066 12.12521 124.9205 12.44872 3.686073       17.37790 
1 1 1 19  11 2  o 36.21445 10.58846  1.295690       3.677473  0.2661488      4.739278  2.853640       5.829979  32.45078 13.84296 39.97811 16.02606 -7.527328      21.17693 
1 1 1 19  11 3  o 104.5972 9.935227  34.22603       6.201690  34.25307       9.067378  34.20226       8.501021  104.4822 14.51086 104.7123 13.57460 -0.2301102     19.87045 
1 1 1 19  11 4  o 199.0482 10.03106  125.4772       11.79163  111.6899       17.40825  137.1660       16.02879  187.9615 15.48603 210.1349 12.75429 -22.17346      20.06213 
1 1 1 19  11 5  o 45.45951 12.80515  2.488505       4.508890  9.179537       9.605952  0.5977452      5.106367  56.83438 21.14528 34.08464 14.44868 22.74974       25.61030 
1 1 1 19  11 6  o 43.59437 11.20223  5.210115       3.682666  5.414283       4.588872  4.840712       6.172508  42.89817 14.76907 44.29057 16.84739 -1.392406      22.40447 
1 1 1 19  11 7  o 178.9819 9.502889  99.77252       10.14648  108.0149       14.99671  92.81429       13.77908  185.7282 13.50118 172.2357 13.37676 13.49257       19.00578 
1 1 1 19  11 8  o 55.29519 15.09206  10.02162       5.130445  10.02162       5.130445  0.000000       0.000000  55.29519 15.09206 ?        ?        ?              ?        
1 1 1 19  11 9  o 143.9646 8.998894  65.28666       7.509178  46.60050       10.40348  85.61028       10.84973  121.4380 14.32444 166.4911 10.89637 -45.05304      17.99779 
1 1 1 19  11 10 o 54.08493 12.11474  9.510556       4.552070  6.123369       6.812320  12.24302       6.118608  47.55417 17.78439 60.61570 16.45550 -13.06153      24.22948 
1 1 1 19  11 11 o 41.68819 11.74048  3.043945       4.409459  0.9614299      5.800524  5.894872       6.786819  36.39404 15.41198 46.98234 17.71514 -10.58830      23.48095 
1 1 1 19  11 12 f 59.96687 16.82958  12.09596       6.282188  12.09596       6.282188  0.000000       0.000000  59.96687 16.82958 ?        ?        ?              ?        
1 1 1 19  11 13 o 127.0805 11.05170  51.36399       8.250719  47.36367       10.56639  57.61353       13.20699  121.5224 14.53865 132.6386 16.64898 -11.11620      22.10341 
1 1 1 19  11 14 o 91.78642 12.78245  28.50831       6.621012  31.08494       10.70368  26.91136       8.426604  94.12146 19.64966 89.45139 16.35406 4.670074       25.56491 
1 1 1 19  11 15 f 66.87985 15.07427  16.05915       6.918715  12.10447       9.573102  20.38358       10.01064  59.42372 21.26098 74.33598 21.37533 -14.91226      30.14854 
1 1 1 19  11 16 o 100.6095 16.13503  40.39608       9.520965  31.00356       15.70835  45.85028       11.97031  85.31263 27.26095 115.9063 17.26839 -30.59370      32.27006 
1 1 1 19  11 17 o 138.4214 12.58226  67.64371       10.28665  62.05069       15.23002  72.33559       13.94925  131.1786 19.41293 145.6641 16.01223 -14.48552      25.16452 
1 1 1 19  11 18 o 48.35266 14.45195  6.030291       7.038563  0.000000       13.67932  8.201707       8.208560  46.92762 21.51545 49.77769 19.30080 -2.850071      28.90390 
1 1 1 19  11 19 o 69.21719 16.53508  23.94712       9.080016  10.48148       19.07549  27.89200       10.32474  56.11679 25.60705 82.31760 20.92640 -26.20081      33.07016 
1 1 1 19  11 20 o 42.43398 14.05649  -1.358415      7.680490  7.867676       15.03439  -4.616536      8.934303  50.36526 22.88585 34.50271 16.32721 15.86255       28.11298 
1 1 1 19  11 21 o 55.07794 20.46105  14.12988       8.987691  0.000000       0.000000  14.12988       8.987691  ?        ?        55.07794 20.46105 ?              ?        
1 1 1 19  12 0  o 55.68639 11.28217  10.30754       4.292347  14.71724       5.697338  4.518947       6.527610  67.11639 14.60847 44.25640 17.19716 22.86000       22.56435 
1 1 1 19  12 1  o 54.81181 10.36489  8.505274       3.768152  3.164906       4.849042  16.64633       5.987019  38.11537 14.81893 71.50825 14.49561 -33.39288      20.72977 
1 1 1 19  12 2  o 46.39725 10.68692  6.273006       3.451695  9.270656       5.312132  4.082538       4.540951  53.31987 15.64045 39.47462 14.56768 13.84524       21.37384 
1 1 1 19  12 3  o 34.97113 10.18227  0.7188174      3.298660  -0.9380176     4.017354  4.147563       5.779205  27.86910 12.30333 42.07317 16.22783 -14.20407      20.36454 
1 1 1 19  12 4  o 87.82543 12.57990  21.15225       6.189001  41.19187       11.63479  13.24421       7.308842  112.8260 17.24262 62.82487 18.32234 50.00111       25.15981 
1 1 1 19  12 5  o 43.99107 10.67046  4.163053       3.730625  -0.3044905     4.887646  10.39855       5.774319  31.83236 13.82205 56.14977 16.25995 -24.31742      21.34093 
1 1 1 19  12 6  o 91.26447 8.852114  24.92669       4.727457  19.92766       6.023622  32.94400       7.628323  79.82404 12.61763 102.7049 12.41914 -22.88084      17.70423 
1 1 1 19  12 7  o 90.02757 10.17001  26.33205       5.168524  27.44147       6.650750  24.64035       8.212672  93.86156 11.84777 86.19357 16.53320 7.667984       20.34002 
1 1 1 19  12 8  o 81.93474 11.19891  22.12639       5.350801  25.49652       7.497094  18.62724       7.639258  89.68044 13.97812 74.18903 17.50069 15.49142       22.39782 
1 1 1 19  12 9  f 112.0215 11.21914  39.84557       7.430778  45.52080       11.62843  35.92868       9.660503  118.3374 16.43057 105.7057 15.28112 12.63171       22.43827 
1 1 1 19  12 10 o 34.99364 15.28144  -0.3256952     6.046584  -0.3256952     6.046584  0.000000       0.000000  34.99364 15.28144 ?        ?        ?              ?        
1 1 1 19  12 11 o 162.4188 14.16525  84.67525       13.75964  84.67525       13.75964  0.000000       0.000000  162.4188 14.16525 ?        ?        ?              ?        
1 1 1 19  12 12 o 162.5533 10.15799  85.38437       9.868526  81.57753       13.68612  89.50728       14.24293  158.7407 14.41604 166.3658 14.31492 -7.625076      20.31598 
1 1 1 19  12 13 o 44.42027 12.79621  2.784764       4.815918  0.5950536      5.597152  9.027641       9.450747  34.71520 14.93217 54.12533 20.78467 -19.41013      25.59242 
1 1 1 19  12 14 o 85.49438 16.85764  25.45977       8.313135  0.000000       0.000000  25.45977       8.313135  ?        ?        85.49438 16.85764 ?              ?        
1 1 1 19  12 15 o 145.9958 11.21355  72.90983       9.740029  67.63265       14.05914  77.78024       13.50644  139.7785 16.81791 152.2132 14.83687 -12.43472      22.42710 
1 1 1 19  12 16 o 75.48714 15.38567  23.24253       7.402341  20.00970       10.53118  26.39952       10.40691  69.52567 22.33208 81.44859 21.16965 -11.92292      30.77135 
1 1 1 19  12 17 o 60.26622 15.60804  15.24453       7.363097  18.26565       10.88005  12.69169       10.00134  64.42011 22.70648 56.11234 21.42101 8.307777       31.21608 
1 1 1 19  12 18 o 67.73218 14.69854  20.76532       7.429936  9.934183       11.07490  29.63006       10.01926  51.00602 21.43092 84.45834 20.12223 -33.45231      29.39708 
1 1 1 19  12 19 o 41.02524 14.12260  -3.553433      8.746527  -2.161683      20.45301  -3.864913      9.675906  46.36625 22.61898 35.68422 16.91665 10.68203       28.24520 
1 1 1 19  12 20 o 55.17165 21.45959  9.452765       9.624583  -44.12813      29.73764  15.72202       10.17208  ?        ?        55.17165 21.45959 ?              ?        
1 1 1 19  13 0  o 89.86876 10.73424  26.35602       5.593798  23.72673       8.098124  28.75537       7.735947  84.35573 16.64291 95.38179 13.56131 -11.02606      21.46848 
1 1 1 19  13 1  o 58.99730 11.31678  11.39126       4.157660  8.455570       5.635105  14.89870       6.159462  51.13055 16.32665 66.86405 15.67543 -15.73350      22.63357 
1 1 1 19  13 2  o 68.26646 11.29684  15.50014       4.506220  14.84249       6.019041  16.33883       6.797192  66.81697 15.38098 69.71597 16.54991 -2.898994      22.59367 
1 1 1 19  13 3  o 73.21210 15.32188  17.46450       6.390573  22.34345       13.21666  15.97576       7.300748  77.94904 25.01587 68.47517 17.69876 9.473877       30.64376 
1 1 1 19  13 4  f 170.2803 9.920117  93.08659       9.913651  87.29939       15.24167  97.33023       13.05174  164.5228 15.49031 176.0379 12.39698 -11.51505      19.84023 
1 1 1 19  13 5  o 41.17322 10.93422  3.421771       3.437171  1.680145       4.090898  7.602740       6.338401  32.78116 13.32377 49.56527 17.34086 -16.78411      21.86844 
1 1 1 19  13 6  o 102.5481 11.10195  35.32322       6.428108  28.82923       9.635393  40.53157       8.629064  91.84269 18.18538 113.2534 12.73990 -21.41074      22.20390 
1 1 1 19  13 7  o 60.11794 12.02881  12.44795       4.850430  17.45263       6.590454  6.533392       7.164539  72.03096 15.73849 48.20493 18.19531 23.82603       24.05762 
1 1 1 19  13 8  o 110.7201 17.30970  40.90455       11.46204  40.90455       11.46204  0.000000       0.000000  110.7201 17.30970 ?        ?        ?              ?        
1 1 1 19  13 9  o 52.82047 13.85549  7.821896       5.792324  4.670842       7.400782  12.80391       9.305766  45.02739 18.05422 60.61355 21.02244 -15.58616      27.71097 
1 1 1 19  13 10 o 110.0622 10.56104  39.49064       6.680914  38.60414       8.353806  41.06385       11.12855  109.7249 12.73013 110.3995 16.85486 -0.6745911     21.12209 
1 1 1 19  13 11 o 46.86560 12.40715  6.385470       5.126292  10.09397       6.146885  -2.084970      9.289854  53.94485 17.03362 39.78635 18.04454 14.15850       24.81430 
1 1 1 19  13 12 o 114.1796 12.05126  45.73287       7.744918  47.49348       9.970938  43.05490       12.29723  119.9409 13.90024 108.4184 19.69047 11.52252       24.10252 
1 1 1 19  13 13 o 42.61964 12.45938  4.352373       4.548473  5.040126       5.056103  1.434017       10.41523  41.03144 15.32607 44.20783 19.64832 -3.176395      24.91877 
1 1 1 19  13 14 o 144.1445 11.15360  72.25866       9.453645  69.92270       12.26084  75.68351       14.84596  143.1424 14.32207 145.1466 17.10232 -2.004196      22.30720 
1 1 1 19  13 15 o 62.17015 12.51047  13.31695       4.904147  8.251949       6.062937  22.90235       8.340626  47.66842 16.93427 76.67189 18.41950 -29.00348      25.02094 
1 1 1 19  13 16 o 129.3353 11.40573  61.56347       8.701001  59.99432       11.40235  63.75100       13.46291  129.4291 14.73045 129.2415 17.41769 0.1876068      22.81145 
1 1 1 19  13 17 o 52.37687 15.01611  11.91686       7.710068  18.29191       10.81548  5.329541       10.99408  60.17374 22.42731 44.58001 19.97372 15.59373       30.03222 
1 1 1 19  13 18 o 64.48406 14.19003  21.00412       7.941324  2.802245       12.30486  33.99747       10.39630  42.27842 19.73670 86.68971 20.39339 -44.41130      28.38006 
1 1 1 19  14 0  o 57.90499 13.38697  10.81780       5.209782  14.83728       8.634152  8.516517       6.533097  64.59516 20.15644 51.21482 17.62276 13.38034       26.77394 
1 1 1 19  14 1  o 64.59528 12.96758  13.91508       5.160127  18.52676       8.398910  11.11888       6.540003  72.22993 19.13685 56.96064 17.50466 15.26929       25.93516 
1 1 1 19  14 2  o 57.97299 14.49626  11.60053       6.087666  6.569230       12.49409  13.16685       6.971148  54.47545 22.81909 61.47053 17.88451 -6.995079      28.99253 
1 1 1 19  14 3  o 58.98132 17.89946  12.08760       6.866423  0.000000       0.000000  12.08760       6.866423  ?        ?        58.98132 17.89946 ?              ?        
1 1 1 19  14 4  o 53.58061 17.99544  9.680785       6.807969  0.000000       0.000000  9.680785       6.807969  ?        ?        53.58061 17.99544 ?              ?        
1 1 1 19  14 5  o 29.88967 13.94955  -4.581852      6.140244  0.000000       0.000000  -4.581852      6.140244  ?        ?        29.88967 13.94955 ?              ?        
1 1 1 19  14 6  o 50.56053 22.26654  2.804294       13.07967  2.804294       13.07967  0.000000       0.000000  50.56053 22.26654 ?        ?        ?              ?        
1 1 1 19  14 7  o 62.35634 16.56502  13.51101       8.221678  19.00600       13.27934  10.09531       10.46966  68.97606 24.99446 55.73662 21.74574 13.23944       33.13005 
1 1 1 19  14 8  o 69.49715 14.42984  18.74701       8.650416  -6.763872      14.53020  32.75298       10.76627  44.73166 21.06131 94.26263 19.73075 -49.53097      28.85968 
1 1 1 19  14 9  o 65.63332 16.75590  17.59543       8.414718  15.73421       13.87812  18.67748       10.58171  63.07401 24.90692 68.19262 22.42067 -5.118607      33.51181 
1 1 1 19  14 10 o 61.90752 19.49042  14.72508       8.052887  0.000000       0.000000  14.72508       8.052887  ?        ?        61.90752 19.49042 ?              ?        
1 1 1 19  14 11 o 48.08439 14.77414  5.395997       7.811150  2.039616       13.43879  7.108443       9.599157  47.47659 21.59796 48.69218 20.16505 -1.215588      29.54828 
1 1 1 19  14 12 o 45.98819 16.61768  7.475913       5.863902  7.475913       5.863902  0.000000       0.000000  45.98819 16.61768 ?        ?        ?              ?        
1 1 1 19  14 13 o 47.47153 13.32434  4.928777       5.124186  1.018793       5.908270  16.79710       10.29361  34.28659 15.03558 60.65646 22.00190 -26.36987      26.64869 
1 1 1 19  14 14 o 29.44637 9.971234  -3.829211      4.236625  -2.844380      4.784491  -7.405790      9.117773  26.31236 12.29128 32.58038 15.70434 -6.268023      19.94247 
1 1 1 19  14 15 o 41.97819 11.84948  6.297758       4.712359  8.568601       5.354562  -1.502248      9.923797  46.63019 15.95790 37.32619 17.52101 9.304005       23.69895 
1 1 1 19  15 0  o 64.44432 14.92958  11.61054       6.144491  28.40906       12.50561  6.264554       7.054779  82.83611 23.91179 46.05252 17.88282 36.78359       29.85915 
1 1 1 19  15 1  o 42.24702 12.20916  3.182144       4.787411  7.673548       7.958433  0.6352215      5.993001  49.29423 19.03476 35.19980 15.29484 14.09443       24.41832 
1 1 1 19  15 2  o 35.98042 12.09110  -5.300902      5.252833  -0.4277147     12.04478  -6.445414      5.837169  45.05929 20.47853 26.90155 12.86115 18.15774       24.18221 
1 1 1 19  15 3  o 46.31628 12.33236  6.600305       4.956478  1.253798       8.098158  9.802810       6.267525  40.22796 17.62289 52.40459 17.25637 -12.17664      24.66472 
1 1 1 19  15 4  o 35.18936 15.46984  0.2781303      6.288782  0.2781303      6.288782  0.000000       0.000000  35.18936 15.46984 ?        ?        ?              ?        
1 1 1 19  15 5  o 78.93583 10.58396  21.58177       4.856770  26.96631       7.076921  16.78789       6.677490  89.98190 13.15052 67.88976 16.58748 22.09215       21.16791 
1 1 1 19  15 6  o 37.35384 10.87365  2.756783       3.992888  4.674171       5.537764  0.6805882      5.762535  40.47680 15.80882 34.23088 14.93408 6.245911       21.74731 
1 1 1 19  15 7  f 71.40755 12.20765  19.47495       5.264309  14.54794       7.548183  24.14111       7.345662  60.81627 18.82483 81.99884 15.54776 -21.18258      24.41530 
1 1 1 19  15 8  o 74.26737 11.41319  21.04230       4.977369  24.59516       6.519411  16.07746       7.706765  85.26223 12.78514 63.27251 18.90990 21.98972       22.82639 
1 1 1 19  15 9  o 39.63875 11.14207  4.026605       4.482908  7.916789       5.306692  -5.667578      8.377113  46.41104 15.88639 32.86646 15.62707 13.54458       22.28414 
1 1 1 19  15 10 o 45.57014 12.49792  7.569270       4.590824  8.260605       5.177375  5.026253       9.929792  46.85085 15.69330 44.28944 19.45541 2.561405       24.99585 
1 1 1 19  15 11 o 31.30802 10.17782  0.3737590      3.237736  1.139892       3.432047  -5.823175      9.760894  28.11365 11.87741 34.50239 16.53116 -6.388741      20.35565 
1 1 1 19  15 12 o 55.90061 13.10553  14.05397       5.196496  15.24435       6.427000  11.80653       8.830985  60.84003 17.00406 50.96119 19.94697 9.878838       26.21106 
1 1 1 19  16 0  o 66.02027 16.93592  16.85518       6.719638  0.000000       0.000000  16.85518       6.719638  ?        ?        66.02027 16.93592 ?              ?        
1 1 1 19  16 1  o 43.85440 20.08697  1.926487       11.88356  1.926487       11.88356  0.000000       0.000000  43.85440 20.08697 ?        ?        ?              ?        
1 1 1 19  16 2  o 66.74760 18.91404  18.37385       7.895129  18.37385       7.895129  0.000000       0.000000  66.74760 18.91404 ?        ?        ?              ?        
1 1 1 19  16 3  o 114.6210 9.746297  46.21431       6.679460  47.49948       9.492581  44.95396       9.400457  116.3791 13.63839 112.8630 13.92680 3.516151       19.49259 
1 1 1 19  16 4  o 48.32113 12.21082  7.728837       4.957087  15.36646       7.357259  1.379077       6.708350  60.69650 18.55181 35.94576 15.88228 24.75073       24.42164 
1 1 1 19  16 5  o 27.95680 9.274077  -3.825561      3.918434  -0.8080325     5.848763  -6.282958      5.278080  31.40579 14.27211 24.50781 11.84655 6.897978       18.54815 
1 1 1 19  16 6  o 31.66663 9.836922  -0.7674991E-01 3.829310  -4.620236      5.754509  3.534156       5.130052  27.13716 12.91701 36.19611 14.83951 -9.058950      19.67384 
1 1 1 19  16 7  o 58.41207 11.26534  13.50102       4.308485  8.194226       5.956314  19.32498       6.239803  45.60270 16.70667 71.22144 15.11683 -25.61874      22.53068 
1 1 1 19  16 8  o 40.25229 11.70452  5.313550       4.513884  6.491127       6.727083  4.349131       6.087865  42.22938 17.11373 38.27520 15.97195 3.954185       23.40904 
1 1 1 20  0  0  o 140.0646 22.78846  70.37052       14.38473  64.95251       28.04160  72.30542       16.75757  129.0333 41.22973 151.0958 19.42589 -0.000000      0.000000 
1 1 1 20  0  1  o 186.2250 17.04642  101.7014       17.07174  137.7429       31.18670  86.28066       20.39955  207.8295 26.22629 164.6205 21.78309 -0.000000      0.000000 
1 1 1 20  0  2  o 314.4660 23.88749  312.7102       43.01215  377.9449       64.19390  259.5630       57.94212  346.0285 31.62703 282.9034 35.80754 -0.000000      0.000000 
1 1 1 20  0  3  o 64.42029 22.54715  17.26919       8.777834  16.97558       22.97165  17.31939       9.498645  64.54900 37.14259 64.29158 25.57193 -0.000000      0.000000 
1 1 1 20  0  4  o 338.3786 47.61173  432.1510       80.83987  302.6003       114.4197  561.2731       114.2302  266.5698 82.05063 410.1874 48.32392 -0.000000      0.000000 
1 1 1 20  0  5  o 42.43926 18.81428  1.720755       9.015123  9.614507       16.57275  -1.596714      10.74376  51.93879 30.78535 32.93973 21.63725 -0.000000      0.000000 
1 1 1 20  0  6  o 332.7949 29.95660  367.8072       56.87824  387.7846       81.10950  348.4780       79.78285  342.9287 41.11095 322.6611 43.58302 -0.000000      0.000000 
1 1 1 20  0  7  o 39.51944 17.17890  3.958814       7.909710  1.773850       11.90807  5.683968       10.58116  37.99328 24.11557 41.04560 24.47239 -0.000000      0.000000 
1 1 1 20  0  8  f 195.6683 22.40043  121.3475       25.32441  121.3475       25.32441  0.000000       0.000000  195.6683 22.40043 195.6683 22.40043 -0.000000      0.000000 
1 1 1 20  0  9  o 40.21562 26.23488  -0.8123079     15.39717  -0.8123079     15.39717  0.000000       0.000000  40.21562 26.23488 40.21562 26.23488 -0.000000      0.000000 
1 1 1 20  0  10 o 33.11735 21.61906  -0.7874391     10.48244  -0.7874391     10.48244  0.000000       0.000000  33.11735 21.61906 33.11735 21.61906 -0.000000      0.000000 
1 1 1 20  0  11 o 63.72320 35.62526  18.43000       20.31691  0.000000       0.000000  18.43000       20.31691  63.72320 35.62526 63.72320 35.62526 -0.000000      0.000000 
1 1 1 20  0  12 o 130.6021 38.26320  66.33812       25.96072  0.000000       0.000000  66.33812       25.96072  130.6021 38.26320 130.6021 38.26320 -0.000000      0.000000 
1 1 1 20  0  13 o 96.34678 25.10459  36.73133       12.57429  32.32491       15.03987  46.96432       22.91935  88.75601 31.22499 103.9375 39.31872 -0.000000      0.000000 
1 1 1 20  0  14 o 102.1414 25.18555  43.13637       13.20491  42.82532       15.50924  43.95608       25.17708  108.1569 27.73800 96.12594 42.04582 -0.000000      0.000000 
1 1 1 20  0  15 o 72.01176 25.52485  23.56880       12.15538  21.89529       13.92768  28.91778       24.90003  68.59456 31.26854 75.42896 40.35284 -0.000000      0.000000 
1 1 1 20  0  16 o 28.21996 19.54619  -8.549350      11.35661  -8.549350      11.35661  0.000000       0.000000  28.21996 19.54619 28.21996 19.54619 -0.000000      0.000000 
1 1 1 20  0  17 o 58.51767 20.60044  7.440641       10.00420  -4.657717      12.13309  33.13363       17.68135  31.98209 21.61961 85.05325 35.07285 -0.000000      0.000000 
1 1 1 20  0  18 o 50.24533 21.18371  10.44386       10.20215  12.55827       11.18719  -0.1422342E-02 24.86489  51.31533 27.17028 49.17533 32.50808 -0.000000      0.000000 
1 1 1 20  0  19 o 50.71056 21.83905  9.873401       10.17285  10.39279       11.05277  6.995493       26.01728  47.34917 26.34591 54.07195 34.83776 -0.000000      0.000000 
1 1 1 20  0  20 o 68.47111 25.89526  17.94758       11.11756  13.95441       12.10256  39.52689       28.13437  53.38050 28.26101 83.56171 43.40015 -0.000000      0.000000 
1 1 1 20  0  21 o 48.27335 22.14732  -0.1122599     10.45544  -4.238826      11.35201  22.95962       26.84231  30.74066 20.81801 65.80605 39.09764 -0.000000      0.000000 
1 1 1 20  0  22 o 50.87261 22.93601  -6.617344      7.412808  -9.887068      7.668418  39.99083       28.95218  20.45501 14.54549 81.29021 43.50484 -0.000000      0.000000 
1 1 1 20  0  23 o 29.72845 16.13689  -14.93562      7.176839  -14.35723      7.378172  -25.10181      30.93271  17.67148 12.81522 41.78541 29.62039 -0.000000      0.000000 
1 1 1 20  0  24 o 60.06413 26.12165  17.29091       9.719631  17.29091       9.719631  0.000000       0.000000  60.06413 26.12165 60.06413 26.12165 -0.000000      0.000000 
1 1 1 20  0  25 o 64.38652 25.82538  19.44571       9.663968  19.44571       9.663968  0.000000       0.000000  64.38652 25.82538 64.38652 25.82538 -0.000000      0.000000 
1 1 1 20  0  26 o 48.54296 33.02155  9.541821       29.22264  0.000000       0.000000  9.541821       29.22264  48.54296 33.02155 48.54296 33.02155 -0.000000      0.000000 
1 1 1 20  0  27 o 54.93241 36.25476  29.88142       30.72333  0.000000       0.000000  29.88142       30.72333  54.93241 36.25476 54.93241 36.25476 -0.000000      0.000000 
1 1 1 20  0  28 o 32.14804 16.54719  -2.381132      7.080501  -2.807488      7.307410  4.166009       28.63538  23.28244 16.01448 41.01363 28.96160 -0.000000      0.000000 
1 1 1 20  1  0  f 231.4418 12.43006  162.8930       17.18484  171.7941       25.04147  154.9695       23.62630  237.3892 17.63813 225.4943 17.51918 11.89488       24.86011 
1 1 1 20  1  1  o 110.6759 10.97776  38.61451       6.883487  30.39418       10.12433  45.68094       9.386884  98.38818 17.86383 122.9637 12.76434 -24.57551      21.95552 
1 1 1 20  1  2  o 148.1863 18.36790  51.58649       10.46039  98.14228       33.41286  46.52778       11.01404  172.5207 33.59191 123.8519 14.86954 48.66879       36.73581 
1 1 1 20  1  3  o 148.3725 11.75951  65.97205       10.32800  74.63862       16.07202  59.87585       13.47958  156.4491 17.17715 140.2959 16.06516 16.15317       23.51901 
1 1 1 20  1  4  o 99.61060 14.33332  35.65620       7.662564  20.24113       13.82896  42.48580       9.204799  80.72131 25.55547 118.4999 12.98823 -37.77856      28.66664 
1 1 1 20  1  5  f 173.5296 11.52705  90.42029       11.47353  96.70382       19.43660  87.05968       14.21433  177.6547 18.29352 169.4046 14.02992 8.250153       23.05410 
1 1 1 20  1  6  o 104.5238 13.67290  36.58464       7.767259  27.30157       13.04138  41.68774       9.669289  91.84829 23.61121 117.1993 13.79505 -25.35101      27.34579 
1 1 1 20  1  7  o 105.7725 14.82737  32.34470       8.191576  44.24001       16.22305  28.27403       9.490241  116.9038 24.00741 94.64128 17.40828 22.26250       29.65475 
1 1 1 20  1  8  f 166.0944 15.85778  72.53744       14.36832  126.9304       28.29491  53.63767       16.67881  200.9611 23.54236 131.2278 21.25167 69.73335       31.71555 
1 1 1 20  1  9  o 289.9409 21.83838  263.5130       37.86834  0.000000       0.000000  263.5130       37.86834  ?        ?        289.9409 21.83838 ?              ?        
1 1 1 20  1  10 o 84.05264 17.67174  22.38169       9.694756  16.14456       13.08154  29.98125       14.43977  72.98659 24.94286 95.11870 25.04028 -22.13211      35.34348 
1 1 1 20  1  11 o 99.34528 21.20949  33.50885       12.64297  29.80978       25.89010  34.66718       14.48788  96.49680 34.91006 102.1937 24.09682 -5.696938      42.41897 
1 1 1 20  1  12 o 122.3135 20.99346  49.09294       13.36586  56.79517       28.03950  46.82821       15.20443  124.9752 35.72469 119.6518 22.06010 5.323364       41.98693 
1 1 1 20  1  13 o 155.7756 19.75780  85.32005       13.45908  76.46056       31.54549  87.29170       14.88155  143.4537 36.63827 168.0974 14.80269 -24.64374      39.51560 
1 1 1 20  1  14 o 78.74660 16.15918  19.16234       8.198709  29.54086       12.99084  12.29204       10.56957  93.55656 23.30442 63.93664 22.39151 29.61992       32.31835 
1 1 1 20  1  15 o 201.2667 12.49218  128.3327       14.90691  131.1836       19.98318  124.7557       22.38354  204.5753 16.33297 197.9581 18.90641 6.617188       24.98436 
1 1 1 20  1  16 o 178.2036 11.10501  98.65744       11.77850  110.4096       17.71876  89.35257       15.76629  187.5746 15.79475 168.8327 15.61445 18.74199       22.21003 
1 1 1 20  1  17 o 107.5191 15.67271  45.40265       9.730341  19.35469       16.28746  59.85859       12.13360  76.74229 27.70058 138.2958 14.67014 -61.55354      31.34542 
1 1 1 20  1  18 o 79.55830 15.60196  20.96506       7.622315  27.31482       12.08936  16.77533       9.820151  88.69538 22.69668 70.42121 21.41367 18.27417       31.20392 
1 1 1 20  1  19 o 66.32004 14.53015  13.53059       6.374494  21.04172       10.35479  8.947025       8.088920  77.98233 21.50586 54.65775 19.54480 23.32458       29.06030 
1 1 1 20  1  20 o 40.02375 12.66615  -1.735725      6.005553  -5.392105      10.58502  0.1530478E-05  7.293006  41.08984 18.87107 38.95766 16.89995 2.132183       25.33231 
1 1 1 20  1  21 o 134.3221 11.59675  59.43094       9.022423  52.61523       14.06510  64.19656       11.76106  126.1761 18.63887 142.4680 13.80330 -16.29189      23.19350 
1 1 1 20  1  22 o 52.31704 13.01082  6.015446       6.221230  -6.634475      9.380945  15.94678       8.312016  36.96658 17.24892 67.66749 19.48334 -30.70090      26.02165 
1 1 1 20  1  23 o 42.08025 12.99422  -0.5297546     6.129512  4.536023       9.730559  -3.862207      7.892176  48.63940 20.23593 35.52111 16.30663 13.11829       25.98844 
1 1 1 20  1  24 o 57.63545 18.65217  5.402419       8.531067  5.251691       8.835087  7.480186       32.80286  47.53524 19.47973 67.73566 31.81437 -20.20042      37.30434 
1 1 1 20  1  25 o 73.95657 21.29603  21.54933       9.930233  21.54933       9.930233  0.000000       0.000000  73.95657 21.29603 ?        ?        ?              ?        
1 1 1 20  1  26 o 51.43280 20.12259  9.654383       8.984130  9.654383       8.984130  0.000000       0.000000  51.43280 20.12259 ?        ?        ?              ?        
1 1 1 20  1  27 o 48.93128 15.66158  6.911456       7.002380  10.43436       23.49899  6.568152       7.335638  53.73996 25.72240 44.12260 17.87452 9.617363       31.32316 
1 1 1 20  1  28 o 97.76171 19.13720  55.11210       10.12652  91.60722       32.31961  51.13927       10.66347  79.66232 35.04430 115.8611 15.38915 -36.19878      38.27439 
1 1 1 20  2  0  o 355.7226 20.47237  404.6374       40.93824  381.5233       69.72421  416.7978       50.57340  344.4559 33.84571 366.9893 23.04212 -22.53336      40.94474 
1 1 1 20  2  1  o 197.0976 12.95594  122.3683       14.71520  101.7829       22.87332  136.9043       19.22085  181.8376 21.03291 212.3577 15.13416 -30.52010      25.91189 
1 1 1 20  2  2  o 60.90638 14.02086  8.433805       3.811721  14.89580       12.89391  7.814999       3.990056  71.87689 24.75607 49.93587 13.17099 21.94102       28.04172 
1 1 1 20  2  3  f 172.3399 11.84367  85.33618       11.28119  104.4636       21.14782  77.72830       13.33734  184.5421 19.16125 160.1377 13.92610 24.40442       23.68733 
1 1 1 20  2  4  f 60.61713 13.97623  4.385073       4.248705  23.52605       12.87288  2.045073       4.500923  85.64371 24.11053 35.59055 14.14291 50.05316       27.95245 
1 1 1 20  2  5  o 175.2648 15.06942  100.3875       13.76586  83.42088       25.70376  107.2110       16.30063  162.7012 26.41556 187.8285 14.51098 -25.12733      30.13885 
1 1 1 20  2  6  o 176.1850 12.82140  95.72950       12.11633  94.40060       22.76391  96.25481       14.31208  174.2793 21.84011 178.0908 13.43739 -3.811432      25.64281 
1 1 1 20  2  7  o 200.9045 23.79325  133.7258       12.78121  134.4347       52.58918  133.6813       13.17628  191.3933 46.42028 210.4158 10.47052 -19.02242      47.58649 
1 1 1 20  2  8  o 128.3902 19.17774  50.26532       11.92902  60.07973       26.97675  47.87976       13.30000  132.1450 33.95255 124.6354 17.84285 7.509644       38.35548 
1 1 1 20  2  9  o 214.8962 22.72491  172.7185       23.24175  116.3913       43.66355  194.9875       27.45431  178.8443 41.60600 250.9480 18.29281 -72.10364      45.44982 
1 1 1 20  2  10 o 213.2506 21.79527  143.5330       27.79707  143.5330       27.79707  0.000000       0.000000  213.2506 21.79527 ?        ?        ?              ?        
1 1 1 20  2  11 o 230.7553 31.55469  211.9309       41.39853  144.7154       62.67424  263.9567       55.13956  183.4788 53.69514 278.0318 33.16061 -94.55307      63.10938 
1 1 1 20  2  12 o 119.9454 19.37438  46.10482       9.594371  51.15526       27.88864  45.42685       10.21807  118.3314 36.10984 121.5595 14.05510 -3.228096      38.74876 
1 1 1 20  2  13 f 186.2560 21.05513  129.4665       16.54598  101.1166       38.02060  136.0899       18.37745  162.6548 39.48254 209.8571 14.64250 -47.20232      42.11026 
1 1 1 20  2  14 o 41.83342 12.90970  -2.177126      6.464541  -11.56748      10.54914  3.469775       8.180522  37.15954 17.62980 46.50729 18.86350 -9.347755      25.81940 
1 1 1 20  2  15 o 164.3868 16.18159  70.71416       10.14227  116.0062       32.69576  65.89192       10.66854  182.3344 29.98310 146.4392 12.18151 35.89525       32.36318 
1 1 1 20  2  16 o 121.8247 12.39583  45.70648       8.737871  52.93708       14.68779  41.74569       10.87078  128.3687 19.13160 115.2807 15.76731 13.08797       24.79166 
1 1 1 20  2  17 o 119.3990 11.58003  41.10903       7.793862  58.37462       14.25029  33.74016       9.309654  135.1367 17.63211 103.6614 15.01655 31.47529       23.16006 
1 1 1 20  2  18 o 167.5390 10.74702  76.49069       9.823733  121.9270       19.42009  60.86585       11.38826  195.5142 16.60836 139.5638 13.64390 55.95036       21.49403 
1 1 1 20  2  19 o 67.50286 11.02198  10.20245       5.032395  30.27343       8.977927  1.007189       6.076786  97.63682 15.37504 37.36890 15.79698 60.26791       22.04396 
1 1 1 20  2  20 o 197.5402 10.15567  122.6900       11.62822  126.8704       19.02254  120.1960       14.69305  198.9023 15.99125 196.1781 12.52319 2.724136       20.31134 
1 1 1 20  2  21 o 145.9130 10.74826  65.83801       9.006723  76.96165       15.43794  60.09814       11.08964  153.8649 16.77659 137.9612 13.44046 15.90364       21.49651 
1 1 1 20  2  22 o 58.66829 15.03389  10.21453       5.779586  12.68990       13.15655  9.622612       6.433603  63.37508 24.47343 53.96150 17.46775 9.413586       30.06778 
1 1 1 20  2  23 f 56.00785 13.93246  10.19918       6.495891  -0.1314775E-02 10.95681  15.72773       8.066393  45.49479 20.18969 66.52090 19.20496 -21.02611      27.86493 
1 1 1 20  2  24 o 79.93309 16.76440  29.11558       9.818832  35.59816       11.19849  7.562041       20.41949  99.13222 19.58315 60.73396 27.21546 38.39826       33.52880 
1 1 1 20  2  25 o 47.46082 15.49438  0.7219836      8.278079  0.6287466      9.151991  1.141434       19.41162  41.33146 18.39178 53.59019 24.94086 -12.25874      30.98877 
1 1 1 20  2  26 o 64.46751 13.83829  16.84731       6.019496  12.02852       8.468627  21.76808       8.557780  54.94572 19.95246 73.98930 19.18051 -19.04359      27.67657 
1 1 1 20  2  27 o 57.53232 13.87359  14.46524       5.730136  13.89263       8.568695  14.92846       7.706913  56.04755 20.10819 59.01708 19.11980 -2.969528      27.74718 
1 1 1 20  3  0  o 241.2381 14.39159  195.6719       18.75898  127.9012       30.25089  238.0153       23.91165  202.3700 24.99457 280.1061 14.27383 -77.73616      28.78317 
1 1 1 20  3  1  o 151.4919 12.31232  74.23243       10.48008  53.08814       16.23652  89.33279       13.72114  131.2399 20.68620 171.7439 13.35865 -40.50395      24.62463 
1 1 1 20  3  2  o 149.4278 10.79573  74.15797       8.407914  54.08170       15.11283  83.15739       10.11840  132.7272 19.03879 166.1284 10.18408 -33.40120      21.59146 
1 1 1 20  3  3  o 147.4365 12.37985  68.55917       9.693041  61.86515       18.06790  71.26434       11.48582  141.4069 21.36440 153.4661 12.51420 -12.05925      24.75970 
1 1 1 20  3  4  o 131.9760 12.60847  55.75315       7.874716  51.04944       16.56220  57.12711       8.951231  126.3789 22.74937 137.5731 10.87935 -11.19427      25.21694 
1 1 1 20  3  5  o 250.9797 17.73817  211.6606       23.80770  163.3461       41.47707  235.4005       29.07429  224.9367 30.83198 277.0227 17.54880 -52.08604      35.47635 
1 1 1 20  3  6  o 195.3041 15.51425  126.5057       15.80765  101.9675       29.13461  136.7432       18.81844  178.8393 27.23954 211.7688 14.85851 -32.92949      31.02850 
1 1 1 20  3  7  o 220.0712 22.80996  168.9081       23.18746  144.8220       48.58926  176.0108       26.38575  201.4198 41.70879 238.7227 18.48117 -37.30292      45.61992 
1 1 1 20  3  8  o 132.5946 17.58304  73.06960       10.65565  31.58331       22.94029  84.48302       12.03246  98.36638 33.03341 166.8228 12.06015 -68.45641      35.16608 
1 1 1 20  3  9  o 62.85406 27.06480  1.250533       18.42749  1.250533       18.42749  0.000000       0.000000  62.85406 27.06480 ?        ?        ?              ?        
1 1 1 20  3  10 o 69.83495 16.30778  13.68424       6.371495  16.62963       16.04387  13.13274       6.942422  75.66171 27.46465 64.00819 17.59169 11.65351       32.61556 
1 1 1 20  3  11 o 162.3255 19.62328  106.3618       13.96396  59.19017       29.67978  119.7721       15.82485  126.9342 36.89431 197.7167 13.38289 -70.78249      39.24656 
1 1 1 20  3  12 o 77.42934 15.12846  23.76846       6.504148  -6.161715      21.61205  26.74923       6.820339  61.31700 27.69206 93.54168 12.19143 -32.22468      30.25692 
1 1 1 20  3  13 o 76.97925 19.11501  19.51665       10.46399  3.786110       24.17496  23.14330       11.60771  70.85971 30.75416 83.09879 22.70939 -12.23908      38.23003 
1 1 1 20  3  14 o 86.99762 17.22884  26.53441       6.391569  15.50451       24.28027  27.35565       6.625241  79.49754 32.40226 94.49771 11.72287 -15.00018      34.45768 
1 1 1 20  3  15 o 44.95776 13.73777  2.181813       5.053435  -3.801084      14.22793  3.045516       5.405905  50.40307 22.64261 39.51245 15.56332 10.89062       27.47553 
1 1 1 20  3  16 f 117.2025 13.70375  47.61400       7.679850  39.67643       15.55882  50.17089       8.830576  106.6668 24.85075 127.7382 11.55905 -21.07139      27.40750 
1 1 1 20  3  17 o 120.0902 12.62628  47.78438       7.599265  44.52970       14.71006  48.96918       8.875315  114.2094 22.33630 125.9710 11.78058 -11.76162      25.25257 
1 1 1 20  3  18 o 138.1885 11.23315  60.95022       8.776303  59.82346       14.93989  61.54394       10.84476  135.8117 18.39348 140.5654 12.90016 -4.753677      22.46630 
1 1 1 20  3  19 o 57.64996 15.21764  8.365299       5.488831  12.70151       14.12299  7.593807       5.957136  65.66576 25.35684 49.63417 16.83262 16.03160       30.43528 
1 1 1 20  3  20 f 124.6552 11.68062  50.56577       8.592789  46.79905       12.89417  53.57496       11.52487  119.5644 18.03204 129.7460 14.85237 -10.18158      23.36124 
1 1 1 20  3  21 o 63.03002 15.70217  12.60906       6.348984  12.70498       14.80082  12.58742       7.028479  65.10965 25.71814 60.95039 18.02248 4.159260       31.40434 
1 1 1 20  3  22 o 183.4427 10.92311  94.55285       10.80003  147.9480       21.84707  77.28413       12.42433  211.1291 17.30210 155.7563 13.33770 55.37279       21.84621 
1 1 1 20  3  23 o 67.33083 16.49448  13.51964       9.459379  30.13481       13.77430  -1.310282      13.01328  87.25024 25.06918 47.41142 21.44312 39.83882       32.98896 
1 1 1 20  3  24 o 140.3066 11.18296  68.50835       8.982191  52.03794       13.35557  82.11065       12.13714  121.5739 18.36860 159.0393 12.76043 -37.46545      22.36591 
1 1 1 20  3  25 o 66.85069 14.46257  17.04145       6.020058  20.19216       10.68692  15.57696       7.286045  69.44931 22.51646 64.25206 18.15689 5.197250       28.92513 
1 1 1 20  3  26 o 87.94567 13.82988  30.07715       7.036752  39.11722       11.08824  23.98145       9.105183  99.33121 19.36087 76.56013 19.75397 22.77107       27.65976 
1 1 1 20  3  27 o 41.33860 12.65578  3.127780       5.680041  9.758038       9.256179  -0.8769994     7.193758  48.73949 19.95188 33.93770 15.57555 14.80179       25.31156 
1 1 1 20  4  0  o 204.7163 11.27127  134.1739       13.04534  102.8640       20.54960  155.3093       16.88371  182.9265 18.78367 226.5061 12.46355 -43.57964      22.54255 
1 1 1 20  4  1  o 319.0065 24.20261  328.9709       43.89997  320.0401       54.12350  346.1456       75.05583  316.9270 28.55488 321.0860 39.08559 -4.158966      48.40521 
1 1 1 20  4  2  o 199.3219 12.90964  130.7495       14.13390  94.83594       23.08317  152.2898       17.87691  174.6078 22.10475 224.0360 13.34223 -49.42818      25.81927 
1 1 1 20  4  3  o 212.6515 12.73580  144.4871       15.10803  121.7149       25.30690  157.0974       18.83215  197.9427 21.37732 227.3604 13.84965 -29.41772      25.47160 
1 1 1 20  4  4  o 214.6810 13.75208  144.8020       17.29584  126.8848       26.14924  158.7370       23.06087  201.8386 21.66250 227.5235 16.94740 -25.68492      27.50415 
1 1 1 20  4  5  o 141.0875 14.74390  66.23741       11.00772  31.90631       15.32122  102.8659       15.82557  98.48033 25.72982 183.6947 14.40510 -85.21437      29.48781 
1 1 1 20  4  6  f 184.7337 22.22074  148.9353       19.30777  52.67242       36.52740  186.2595       22.74496  122.8030 41.68124 246.6645 15.41815 -123.8615      44.44147 
1 1 1 20  4  7  o 70.78661 19.32087  12.45411       9.635788  5.511574       24.34264  13.74405       10.49285  74.33854 31.53162 67.23467 22.33699 7.103867       38.64174 
1 1 1 20  4  8  o 154.9515 23.22260  76.28513       21.52053  76.28513       21.52053  0.000000       0.000000  154.9515 23.22260 ?        ?        ?              ?        
1 1 1 20  4  9  o 61.27686 15.95336  7.370054       4.841936  16.13536       16.64269  6.559527       5.060853  75.51742 27.88477 47.03629 15.50734 28.48113       31.90671 
1 1 1 20  4  10 o 140.0667 13.91718  42.86228       7.881653  93.15261       25.18745  37.40338       8.298403  169.4782 24.84986 110.6552 12.53939 58.82301       27.83437 
1 1 1 20  4  11 o 284.7931 13.02319  248.6537       22.18161  0.000000       0.000000  248.6537       22.18161  ?        ?        284.7931 13.02319 ?              ?        
1 1 1 20  4  12 o 51.97912 14.82449  2.387397       4.369096  13.79442       14.71556  1.284641       4.575412  69.96426 26.14374 33.99398 13.98453 35.97028       29.64898 
1 1 1 20  4  13 o 154.0072 11.11910  55.29576       7.208254  104.8170       21.46999  49.00465       7.652431  181.1197 19.82074 126.8946 10.08347 54.22504       22.23821 
1 1 1 20  4  14 o 68.97701 14.25169  13.10304       4.521755  19.09386       13.34094  12.32550       4.806243  75.90128 25.18528 62.05273 13.34707 13.84855       28.50338 
1 1 1 20  4  15 o 111.8398 12.15330  38.41759       6.237910  43.17833       14.31149  37.30103       6.930926  113.2354 21.92501 110.4442 10.49305 2.791161       24.30659 
1 1 1 20  4  16 o 64.44088 12.60830  15.75825       5.089521  0.5774997      12.65920  18.68512       5.558542  51.06393 22.20872 77.81783 11.94361 -26.75390      25.21660 
1 1 1 20  4  17 o 148.4547 12.74744  78.16989       9.581757  54.31347       16.48998  90.33061       11.77327  125.8253 22.75061 171.0840 11.50645 -45.25874      25.49487 
1 1 1 20  4  18 o 63.56692 13.61265  14.47974       5.511588  6.474459       11.89395  16.66882       6.219684  55.73621 22.69345 71.39763 15.04076 -15.66142      27.22531 
1 1 1 20  4  19 o 59.68411 14.25130  11.15680       5.321499  11.02400       11.79493  11.19074       5.962872  61.26191 23.29231 58.10631 16.42760 3.155602       28.50259 
1 1 1 20  4  20 o 206.1633 11.67236  135.7976       12.41849  141.2646       24.85146  133.9781       14.33686  204.8479 20.28496 207.4787 11.55405 -2.630859      23.34471 
1 1 1 20  4  21 o 151.4101 15.21314  79.04865       13.73033  83.90868       20.44422  75.05542       18.53160  155.1213 22.03702 147.6988 20.97923 7.422455       30.42628 
1 1 1 20  4  22 o 85.97440 16.56309  29.19293       8.946277  21.38555       14.83673  33.65332       11.21431  74.40601 26.48455 97.54280 19.89754 -23.13680      33.12617 
1 1 1 20  4  23 o 136.0581 13.24655  65.65740       9.066327  61.67509       17.20032  67.18951       10.66875  127.3107 23.45467 144.8055 12.31920 -17.49477      26.49310 
1 1 1 20  4  24 o 111.7825 13.84487  45.12690       7.596338  46.92751       15.45982  44.55380       8.721833  106.6439 24.72139 116.9210 12.47294 -10.27714      27.68973 
1 1 1 20  4  25 o 40.90565 12.36076  3.120420       5.295535  3.543389       8.225419  2.821007       6.920524  42.38896 18.16351 39.42234 16.77021 2.966625       24.72151 
1 1 1 20  4  26 o 80.98344 12.73101  29.51595       5.910819  17.75625       11.03848  34.24334       6.998766  60.98780 22.67181 100.9791 11.58894 -39.99128      25.46202 
1 1 1 20  4  27 o 49.74849 12.68073  6.630964       5.739997  21.39067       8.994298  -3.510810      7.455648  67.78901 20.46678 31.70798 14.97712 36.08103       25.36145 
1 1 1 20  5  0  o 276.3516 19.89079  238.6528       29.51805  259.7266       56.38980  230.6987       34.64366  280.5420 33.60906 272.1613 21.28390 8.380676       39.78157 
1 1 1 20  5  1  o 90.76051 12.46275  22.56387       6.464159  12.60541       7.907209  42.62874       11.22394  63.50182 19.19409 118.0192 15.90181 -54.51738      24.92550 
1 1 1 20  5  2  o 113.5644 15.76242  39.47583       10.70561  39.47583       10.70561  0.000000       0.000000  113.5644 15.76242 ?        ?        ?              ?        
1 1 1 20  5  3  o 67.28494 13.82692  12.08120       6.194487  5.268356       7.829563  23.48180       10.12831  49.26585 18.91825 85.30404 20.17014 -36.03819      27.65384 
1 1 1 20  5  4  o 197.0620 11.86978  119.4086       13.96637  120.5647       20.37874  118.3847       19.17871  197.8146 17.22554 196.3094 16.33548 1.505188       23.73957 
1 1 1 20  5  5  o 66.17946 16.07888  12.76561       8.002777  6.326246       12.34089  17.43860       10.51289  58.53655 23.36892 73.82236 22.09107 -15.28580      32.15776 
1 1 1 20  5  6  o 147.0355 12.53099  61.08523       9.492588  79.15641       20.16416  55.94001       10.75942  158.6561 21.25089 135.4149 13.28545 23.24126       25.06199 
1 1 1 20  5  7  o 180.4582 14.20263  101.4278       15.08823  98.02571       19.55215  106.4365       23.72374  177.4153 18.42711 183.5010 21.61714 -6.085739      28.40527 
1 1 1 20  5  8  o 96.97972 15.67951  30.87259       7.729448  29.09559       16.68956  31.35781       8.721128  92.92575 27.84015 101.0337 14.43311 -8.107948      31.35903 
1 1 1 20  5  9  o 90.12794 13.57506  16.94646       4.815753  42.58904       15.58590  14.23999       5.063521  113.1373 23.78920 67.11857 13.08445 46.01876       27.15012 
1 1 1 20  5  10 o 258.2466 13.84326  206.4978       19.16363  221.4705       36.64981  200.8637       22.48187  261.4822 23.43598 255.0108 14.74102 6.471390       27.68651 
1 1 1 20  5  11 o 157.4959 11.90714  71.66270       9.293391  88.81755       20.65334  67.30748       10.40643  166.6149 20.72670 148.3768 11.72706 18.23808       23.81428 
1 1 1 20  5  12 o 98.22350 14.14156  30.47312       5.712442  32.62676       15.66853  30.14298       6.134681  96.96875 26.33647 99.47824 10.31140 -2.509491      28.28312 
1 1 1 20  5  13 o 147.1081 11.45914  66.60990       9.123911  71.09092       17.17912  64.84930       10.76814  149.0471 19.27219 145.1691 12.40282 3.878006       22.91827 
1 1 1 20  5  14 o 97.58250 12.93399  29.89464       5.865858  32.65833       13.42595  29.24264       6.521184  97.51050 23.33407 97.65450 11.16575 -0.1440048     25.86798 
1 1 1 20  5  15 o 88.93118 12.37694  21.30525       4.947772  33.44603       12.67289  19.12183       5.374297  99.01904 21.97386 78.84332 11.39752 20.17572       24.75387 
1 1 1 20  5  16 o 113.0857 12.58728  42.44116       6.700337  40.02160       14.21066  43.13282       7.597912  107.6830 22.77717 118.4884 10.72191 -10.80539      25.17457 
1 1 1 20  5  17 o 149.2450 10.13889  75.09048       8.230346  55.09741       13.66548  86.47052       10.30996  130.7019 17.48223 167.7881 10.27424 -37.08621      20.27778 
1 1 1 20  5  18 o 115.2925 10.36943  42.53501       6.241915  41.08350       12.08825  43.06273       7.288804  112.3018 17.99826 118.2833 10.30354 -5.981583      20.73886 
1 1 1 20  5  19 f 224.6071 14.14229  173.8241       14.92016  157.7684       32.30572  178.1772       16.82164  209.9772 25.72533 239.2369 11.75693 -29.25969      28.28459 
1 1 1 20  5  20 o 51.75803 15.19600  5.624269       7.163996  -4.410361      16.19484  8.065635       7.988078  51.24982 23.46513 52.26625 19.31478 -1.016434      30.39199 
1 1 1 20  5  21 o 50.34752 15.60651  3.196471       7.546045  -2.286622      17.96768  4.370706       8.314891  54.31036 24.80977 46.38467 18.94010 7.925697       31.21301 
1 1 1 20  5  22 o 85.26077 15.30856  26.27102       7.759182  32.97087       12.18735  21.70430       10.06189  94.05453 22.04957 76.46703 21.24205 17.58750       30.61712 
1 1 1 20  5  23 o 74.83397 15.33797  22.11616       6.773830  19.54382       14.51740  22.83206       7.658649  68.85268 25.92015 80.81526 16.40606 -11.96259      30.67594 
1 1 1 20  5  24 o 47.84492 16.96279  -1.489041      6.699509  2.909280       37.53368  -1.633783      6.808851  61.69954 30.21446 33.99031 15.42827 27.70923       33.92558 
1 1 1 20  5  25 o 59.30447 15.96929  15.75628       7.088548  -18.17605      37.24695  17.03146       7.220513  52.66441 26.47478 65.94453 17.86500 -13.28013      31.93857 
1 1 1 20  5  26 o 47.96225 13.55324  9.052630       6.183563  4.030762       9.788960  12.38702       7.976494  42.52203 18.96388 53.40247 19.36832 -10.88044      27.10647 
1 1 1 20  6  0  o 40.20757 12.20907  -0.9273408     5.230156  -3.316389      6.733539  2.706108       8.304061  34.24633 15.46260 46.16882 18.89852 -11.92249      24.41815 
1 1 1 20  6  1  o 150.3022 16.51645  69.58131       14.84665  0.000000       0.000000  69.58131       14.84665  ?        ?        150.3022 16.51645 ?              ?        
1 1 1 20  6  2  o 127.3178 17.54320  53.77359       8.424881  50.91967       24.80302  54.14582       8.957455  121.0129 33.24784 133.6226 11.20878 -12.60973      35.08640 
1 1 1 20  6  3  o 211.5374 16.88233  143.0481       21.27413  149.1155       29.28868  136.2718       30.95255  216.9972 22.56833 206.0777 25.11419 10.91946       33.76466 
1 1 1 20  6  4  o 157.6842 11.67976  75.57288       11.01459  0.000000       0.000000  75.57288       11.01459  ?        ?        157.6842 11.67976 ?              ?        
1 1 1 20  6  5  o 187.3611 10.49654  106.4302       11.76175  0.000000       0.000000  106.4302       11.76175  ?        ?        187.3611 10.49654 ?              ?        
1 1 1 20  6  6  o 103.7021 13.21873  34.08288       7.764995  34.53160       12.62601  33.80992       9.847467  102.7779 21.24307 104.6262 15.73757 -1.848305      26.43746 
1 1 1 20  6  7  o 239.0056 18.71388  185.4285       25.62309  179.9546       31.85001  195.4705       43.13923  237.0558 22.46533 240.9555 29.93569 -3.899704      37.42775 
1 1 1 20  6  8  o 184.5264 10.90191  96.06210       10.48704  125.5024       21.91648  87.31971       11.94305  199.9187 18.33036 169.1340 11.80695 30.78467       21.80382 
1 1 1 20  6  9  f 212.8313 10.97032  129.9744       12.16502  163.3027       25.24538  119.8953       13.88317  227.5693 18.54906 198.0932 11.71852 29.47615       21.94063 
1 1 1 20  6  10 o 55.37353 13.25778  5.914302       4.069801  16.56100       10.53182  4.045376       4.412574  71.21822 22.26786 39.52884 14.39505 31.68937       26.51556 
1 1 1 20  6  11 o 126.2857 15.81128  67.17595       8.633362  31.24405       18.93967  76.60031       9.699706  94.00773 29.92266 158.5637 10.22842 -64.55595      31.62255 
1 1 1 20  6  12 o 153.3291 10.91772  70.03251       8.989931  81.78524       17.50863  65.82468       10.47637  160.3006 18.26294 146.3576 11.96876 13.94298       21.83544 
1 1 1 20  6  13 o 133.9545 13.66954  64.90590       8.678143  45.55331       16.63513  72.14185       10.17196  114.5275 24.98927 153.3815 11.08882 -38.85393      27.33908 
1 1 1 20  6  14 o 92.34285 11.53965  29.73965       4.750638  23.70645       10.69512  31.22261       5.302442  83.36397 21.35615 101.3217 8.750383 -17.95776      23.07930 
1 1 1 20  6  15 o 77.35948 13.00275  22.21640       4.839502  14.03745       12.21878  23.73817       5.270526  66.67041 24.00227 88.04855 10.00888 -21.37814      26.00551 
1 1 1 20  6  16 o 84.54922 12.66711  23.29031       5.203849  23.84847       11.55026  23.14815       5.828968  82.51315 22.69615 86.58529 11.25644 -4.072144      25.33422 
1 1 1 20  6  17 o 165.9881 20.10957  108.3344       13.20670  88.04739       33.16665  112.1572       14.39733  142.4655 38.16039 189.5107 12.70287 -47.04517      40.21913 
1 1 1 20  6  18 o 146.3062 19.03635  79.90311       10.41163  74.63522       29.46097  80.65495       11.12984  131.5133 36.27790 161.0991 11.55179 -29.58582      38.07270 
1 1 1 20  6  19 o 99.05368 14.98870  35.88930       9.146182  17.23999       13.15889  53.31944       12.72150  70.15681 24.94530 127.9505 16.62455 -57.79374      29.97739 
1 1 1 20  6  20 o 91.18016 12.42967  24.81552       5.821687  36.75689       11.93465  21.08691       6.668927  102.3518 20.21418 80.00850 14.46976 22.34333       24.85935 
1 1 1 20  6  21 o 120.1776 10.75261  42.67853       6.949934  59.14559       13.89090  37.18005       8.026821  132.3077 17.55493 108.0476 12.42173 24.26007       21.50523 
1 1 1 20  6  22 o 47.06676 14.62768  3.895708       6.032001  -6.304477      18.62472  5.091005       6.375639  50.58940 23.82710 43.54414 16.97486 7.045261       29.25537 
1 1 1 20  6  23 o 99.53207 14.48889  37.64938       8.284971  39.69182       12.55000  36.07171       11.03004  100.9061 21.45639 98.15809 19.47652 2.747978       28.97778 
1 1 1 20  6  24 o 47.27200 12.83836  7.752928       5.426366  -0.2673915     10.48761  10.68499       6.341144  41.39632 18.92762 53.14769 17.35049 -11.75137      25.67672 
1 1 1 20  6  25 o 47.77392 13.46995  7.474986       5.300148  13.32981       10.00985  5.194005       6.247862  54.62236 21.27617 40.92548 16.52521 13.69688       26.93990 
1 1 1 20  6  26 o 79.31438 13.64318  26.92520       5.988259  29.45384       11.26923  25.93026       7.068856  75.80585 22.91434 82.82290 14.81479 -7.017052      27.28635 
1 1 1 20  7  0  o 171.9176 15.80247  104.6364       12.61624  77.12099       25.16413  113.8748       14.58120  150.6898 28.97469 193.1454 12.62300 -42.45567      31.60495 
1 1 1 20  7  1  o 218.8036 12.19369  143.5135       14.79991  163.1528       27.12893  135.1920       17.65921  227.7010 19.92147 209.9061 14.06694 17.79486       24.38737 
1 1 1 20  7  2  o 172.7435 13.14189  91.29945       13.57707  0.000000       0.000000  91.29945       13.57707  ?        ?        172.7435 13.14189 ?              ?        
1 1 1 20  7  3  o 141.0879 14.42989  61.23047       12.17584  0.000000       0.000000  61.23047       12.17584  ?        ?        141.0879 14.42989 ?              ?        
1 1 1 20  7  4  o 138.7838 21.14202  61.25355       17.54816  61.25355       17.54816  0.000000       0.000000  138.7838 21.14202 ?        ?        ?              ?        
1 1 1 20  7  5  o 73.37662 12.07274  17.44891       5.198092  18.22623       7.204862  16.60505       7.506860  75.22350 16.47135 71.52973 17.65500 3.693764       24.14548 
1 1 1 20  7  6  o 157.0243 9.041817  76.89010       8.147388  70.52557       13.23385  80.77477       10.33904  151.1000 14.64453 162.9486 10.60922 -11.84866      18.08363 
1 1 1 20  7  7  o 180.7499 9.548280  100.9147       10.07613  98.85054       15.98160  102.2766       12.98130  178.6239 14.96010 182.8759 11.86904 -4.252075      19.09656 
1 1 1 20  7  8  o 247.1365 10.84616  184.4171       15.59108  213.5891       25.85940  167.7565       19.54250  261.2674 16.54958 233.0057 14.02385 28.26170       21.69233 
1 1 1 20  7  9  o 54.57455 10.99685  10.77455       4.134896  -0.3981388     8.537036  14.19891       4.726268  42.10302 18.27453 67.04607 12.23782 -24.94304      21.99369 
1 1 1 20  7  10 o 208.6522 11.76470  134.4025       13.14703  143.0292       25.14911  131.1584       15.42213  210.9038 19.93847 206.4006 12.49359 4.503235       23.52940 
1 1 1 20  7  11 o 185.2094 11.69113  114.1266       11.93670  89.50356       19.82589  128.1277       14.95007  166.4854 19.91178 203.9334 12.25769 -37.44797      23.38226 
1 1 1 20  7  12 o 114.0148 11.51822  44.06218       6.397228  36.47722       12.46823  46.77243       7.453027  104.3045 20.71778 123.7251 10.07230 -19.42056      23.03644 
1 1 1 20  7  13 o 102.1328 12.33437  33.94266       5.537696  33.63258       13.11882  34.00989       6.108602  98.74704 22.69027 105.5185 9.679813 -6.771439      24.66875 
1 1 1 20  7  14 o 89.43640 13.24723  29.83527       5.319373  20.65557       12.88570  31.72096       5.840227  77.01817 24.69893 101.8546 9.587440 -24.83646      26.49446 
1 1 1 20  7  15 o 42.89049 12.31364  3.907661       4.065022  -3.284062      11.19902  4.998991       4.362562  44.32418 19.98360 41.45679 14.39300 2.867390       24.62728 
1 1 1 20  7  16 o 93.22665 17.70483  31.60820       6.066985  25.62677       26.08333  31.95033       6.238080  84.55885 33.89775 101.8944 10.23656 -17.33559      35.40967 
1 1 1 20  7  17 o 55.95692 13.36617  9.904393       5.094141  10.26833       8.959262  9.730521       6.192571  57.39474 20.56455 54.51909 17.07972 2.875645       26.73233 
1 1 1 20  7  18 o 70.69294 13.01127  19.23084       6.454597  2.986562       11.83402  26.10980       7.700931  50.86423 21.79057 90.52164 14.22474 -39.65741      26.02254 
1 1 1 20  7  19 o 80.25331 12.26668  22.51966       5.414816  19.44062       9.767467  23.88579       6.506093  73.56989 21.10222 86.93673 12.51326 -13.36684      24.53336 
1 1 1 20  7  20 o 159.0595 10.77580  81.92400       9.625606  86.17782       16.84980  79.86337       11.72754  159.6894 17.64300 158.4296 12.37725 1.259872       21.55161 
1 1 1 20  7  21 o 117.9718 15.07343  49.91568       8.443522  53.32651       18.17009  48.97630       9.535623  112.9665 27.21648 122.9770 12.96518 -10.01057      30.14685 
1 1 1 20  7  22 o 65.53540 12.96487  17.63706       5.381863  7.958092       12.37621  19.89416       5.976525  53.24181 22.52750 77.82899 12.83988 -24.58718      25.92973 
1 1 1 20  7  23 o 106.1372 17.56105  49.19431       8.689445  53.11595       22.38700  48.49868       9.428678  92.35133 32.56898 119.9230 13.14626 -27.57164      35.12211 
1 1 1 20  7  24 o 76.55542 15.48273  27.44397       7.636209  23.03360       12.47198  30.08876       9.658148  67.17339 24.24090 85.93745 19.26755 -18.76405      30.96546 
1 1 1 20  7  25 o 80.79181 13.82683  29.60576       6.517291  25.99962       11.91907  31.14379       7.784011  69.12846 23.80227 92.45516 14.07752 -23.32670      27.65365 
1 1 1 20  8  0  o 164.1501 9.609615  83.37940       9.309978  67.75267       13.07709  99.43994       13.25736  148.0428 14.76990 180.2575 12.29751 -32.21469      19.21923 
1 1 1 20  8  1  o 139.3431 10.25558  62.88608       8.052474  48.85879       12.81477  72.03881       10.35141  124.9885 17.14330 153.6977 11.26123 -28.70914      20.51117 
1 1 1 20  8  2  o 111.7863 10.71795  38.34558       7.101686  41.53378       10.94329  36.02606       9.334155  115.5824 15.83105 107.9902 14.45254 7.592186       21.43591 
1 1 1 20  8  3  o 151.7818 19.04276  72.92486       17.28605  72.92486       17.28605  0.000000       0.000000  151.7818 19.04276 ?        ?        ?              ?        
1 1 1 20  8  4  o 165.7863 15.64196  85.52162       15.50909  85.52162       15.50909  0.000000       0.000000  165.7863 15.64196 ?        ?        ?              ?        
1 1 1 20  8  5  o 222.9211 17.54999  156.4266       23.39777  156.4266       23.39777  0.000000       0.000000  222.9211 17.54999 ?        ?        ?              ?        
1 1 1 20  8  6  o 64.75842 11.66968  13.45811       4.670880  18.55772       6.779150  8.849155       6.444771  75.94131 15.45199 53.57555 17.49176 22.36576       23.33936 
1 1 1 20  8  7  o 34.91360 14.78558  0.5454862      5.338908  0.5454862      5.338908  0.000000       0.000000  34.91360 14.78558 ?        ?        ?              ?        
1 1 1 20  8  8  o 129.8206 8.282182  51.67479       6.167735  51.94306       10.28910  51.52433       7.705653  129.6060 13.27413 130.0353 9.908360 -0.4293823     16.56436 
1 1 1 20  8  9  o 139.9825 10.95757  60.04298       7.669925  64.09746       16.25063  58.88093       8.699899  141.1843 19.24587 138.7807 10.48187 2.403610       21.91513 
1 1 1 20  8  10 o 54.48375 11.15168  7.026483       3.396252  15.77582       7.376827  4.673117       3.825839  69.05338 17.76139 39.91412 13.48974 29.13925       22.30337 
1 1 1 20  8  11 o 32.74027 9.888969  -0.5788870     3.705004  -9.484087      6.947598  2.960051       4.379750  28.79074 13.83477 36.68981 14.13386 -7.899069      19.77794 
1 1 1 20  8  12 o 139.6494 10.29962  65.26186       7.943274  47.39939       12.76618  76.54588       10.14663  121.4792 17.57165 157.8195 10.75016 -36.34029      20.59924 
1 1 1 20  8  13 o 43.06316 12.30526  3.723578       4.268603  0.7911853      9.663886  4.434384       4.757909  45.34499 19.56229 40.78133 14.93300 4.563660       24.61052 
1 1 1 20  8  14 o 115.0706 17.47832  65.44846       8.849615  15.78010       27.74797  71.07254       9.337214  78.11817 33.41404 152.0231 10.26979 -73.90493      34.95664 
1 1 1 20  8  15 o 73.15977 16.38463  18.19601       5.228368  3.645481       26.03484  18.80748       5.337096  68.45708 30.69959 77.86246 11.46122 -9.405373      32.76926 
1 1 1 20  8  16 o 118.4342 16.72106  53.73066       11.18213  34.62293       17.83935  66.09712       14.35151  94.22122 28.90296 142.6471 16.82242 -48.42586      33.44211 
1 1 1 20  8  17 o 63.07838 15.50505  7.588165       5.301129  26.40688       14.79937  4.818184       5.677886  83.26953 26.44487 42.88724 16.19553 40.38229       31.01010 
1 1 1 20  8  18 o 137.4583 12.37142  64.55441       8.990472  58.49641       16.60041  67.06878       10.69469  129.1889 21.48559 145.7278 12.27099 -16.53891      24.74283 
1 1 1 20  8  19 o 44.70580 13.81411  2.461285       5.174710  1.625990       14.12145  2.590847       5.561571  51.46679 22.87643 37.94480 15.49152 13.52200       27.62822 
1 1 1 20  8  20 o 52.51647 14.78835  6.708967       5.217206  12.95229       14.00718  5.703306       5.621713  61.32635 24.75012 43.70660 16.19300 17.61975       29.57671 
1 1 1 20  8  21 o 39.02827 12.52094  0.6159948      5.138676  -9.740491      13.99025  2.231112       5.524858  41.57907 19.88731 36.47746 15.21810 5.101612       25.04187 
1 1 1 20  8  22 o 111.7125 13.60177  45.97134       7.578475  50.61662       15.16660  44.42554       8.749015  108.2089 24.05867 115.2160 12.69697 -7.007080      27.20354 
1 1 1 20  8  23 o 84.85754 14.61662  27.61702       6.495762  37.94706       13.46457  24.48348       7.415825  88.68628 24.55001 81.02882 15.87070 7.657463       29.23324 
1 1 1 20  8  24 o 35.69749 12.64451  -3.854625      4.942790  0.2024391E-02  18.79190  -4.141273      5.123186  45.63459 22.12937 25.76038 12.24031 19.87421       25.28901 
1 1 1 20  9  0  o 64.66727 11.22476  11.15209       4.561882  4.416742       5.632266  23.99779       7.778252  42.80804 16.13886 86.52650 15.60507 -43.71846      22.44952 
1 1 1 20  9  1  o 34.11116 13.47891  2.115177       4.066953  2.115177       4.066953  0.000000       0.000000  34.11116 13.47891 ?        ?        ?              ?        
1 1 1 20  9  2  o 33.37490 13.46952  1.664900       4.148605  1.664900       4.148605  0.000000       0.000000  33.37490 13.46952 ?        ?        ?              ?        
1 1 1 20  9  3  o 80.70462 10.18260  19.51412       4.707904  15.13748       5.964629  26.74662       7.667559  68.48695 14.97928 92.92229 13.79720 -24.43534      20.36521 
1 1 1 20  9  4  o 309.8914 14.05284  304.3464       25.63427  335.8327       40.66611  283.5860       33.02095  321.5346 21.14748 298.2481 18.51252 23.28647       28.10569 
1 1 1 20  9  5  o 145.2645 8.883579  65.36791       7.660704  56.52805       10.83946  74.18959       10.82830  135.0975 13.41571 155.4315 11.64863 -20.33394      17.76716 
1 1 1 20  9  6  o 30.07280 13.80648  -3.701606      5.659025  -3.701606      5.659025  0.000000       0.000000  30.07280 13.80648 ?        ?        ?              ?        
1 1 1 20  9  7  o 61.16854 11.37342  11.11402       4.140395  7.956038       5.119456  17.08546       7.039773  50.16770 15.49900 72.16938 16.64931 -22.00168      22.74684 
1 1 1 20  9  8  o 122.9174 13.72083  52.65685       8.684357  41.54490       15.42659  57.81207       10.50748  109.2794 24.23863 136.5553 12.86600 -27.27592      27.44167 
1 1 1 20  9  9  o 71.85497 12.29752  17.66874       5.305123  21.47669       7.042863  12.67413       8.065926  81.53822 14.99503 62.17172 19.49526 19.36650       24.59504 
1 1 1 20  9  10 o 50.26918 13.12192  6.868552       5.350792  9.357675       6.944532  3.231704       8.394260  54.55353 18.17415 45.98484 18.93251 8.568695       26.24385 
1 1 1 20  9  11 o 62.43234 13.47111  12.79634       5.567847  15.92201       8.024618  9.894639       7.731792  68.71003 18.92522 56.15465 19.17602 12.55538       26.94223 
1 1 1 20  9  12 o 195.5470 9.646681  117.4409       10.96815  131.2461       18.10371  109.4349       13.78639  203.5526 14.87115 187.5413 12.29157 16.01123       19.29336 
1 1 1 20  9  13 o 76.84835 14.82544  15.76179       5.200440  29.02868       14.47274  13.79486       5.572626  88.89072 25.74240 64.80598 14.71404 24.08473       29.65087 
1 1 1 20  9  14 o 52.03040 22.57664  1.987310       13.02186  1.987310       13.02186  0.000000       0.000000  52.03040 22.57664 ?        ?        ?              ?        
1 1 1 20  9  15 o 87.33315 14.99232  29.83150       8.316169  13.82109       14.28787  38.03434       10.22701  66.12212 25.51243 108.5442 15.75418 -42.42205      29.98463 
1 1 1 20  9  16 o 87.39764 14.03622  28.37398       6.559442  21.89491       13.09788  30.54292       7.578247  76.56355 24.93324 98.23174 12.89943 -21.66820      28.07244 
1 1 1 20  9  17 o 54.81807 15.31714  8.081988       7.932591  -5.603210      15.21316  13.19227       9.296431  48.09362 22.27844 61.54252 21.02691 -13.44890      30.63429 
1 1 1 20  9  18 o 49.60310 14.61077  6.145049       5.705436  -5.717674      18.04873  7.462067       6.013815  51.02042 23.84646 48.18577 16.88918 2.834648       29.22154 
1 1 1 20  9  19 o 64.89525 13.43523  17.88195       5.934082  2.086404       14.30237  21.16646       6.521929  50.68864 22.74111 79.10186 14.31306 -28.41322      26.87046 
1 1 1 20  9  20 o 67.07833 13.68522  19.97400       6.275990  5.082142       14.46877  23.42523       6.965368  51.85033 23.09483 82.30634 14.68910 -30.45601      27.37044 
1 1 1 20  9  21 o 65.37877 14.83844  16.40900       5.619899  21.00626       13.46836  15.43982       6.183976  66.13059 24.95069 64.62695 16.06801 1.503647       29.67689 
1 1 1 20  9  22 o 68.07650 13.45846  20.84966       5.764865  15.31184       11.39258  22.75570       6.683730  57.11049 22.56195 79.04251 14.67918 -21.93202      26.91691 
1 1 1 20  9  23 o 33.13477 10.91792  -1.095664      4.900712  -19.09083      13.02441  1.872298       5.289434  32.80210 16.36603 33.46744 14.45535 -0.6653442     21.83584 
1 1 1 20  10 0  o 33.04298 14.28665  -0.2589464     5.177372  -0.2589464     5.177372  0.000000       0.000000  33.04298 14.28665 ?        ?        ?              ?        
1 1 1 20  10 1  o 144.2014 13.84757  64.73655       11.94234  64.73655       11.94234  0.000000       0.000000  144.2014 13.84757 ?        ?        ?              ?        
1 1 1 20  10 2  o 144.6935 8.865102  64.76952       7.663874  68.12780       10.85490  61.43165       10.82189  148.5550 12.21778 140.8320 12.84858 7.723022       17.73020 
1 1 1 20  10 3  o 120.1479 8.691229  44.15027       6.198332  37.35370       8.353146  52.47792       9.246267  109.8255 12.71747 130.4704 11.84972 -20.64490      17.38246 
1 1 1 20  10 4  o 103.6530 9.950946  33.93227       6.079682  36.61840       8.173351  30.60511       9.096481  108.7450 12.56737 98.56100 15.43199 10.18401       19.90189 
1 1 1 20  10 5  o 62.43807 11.39880  12.88182       4.474257  17.66283       6.254864  7.871927       6.402839  73.89666 14.67046 50.97949 17.45017 22.91717       22.79760 
1 1 1 20  10 6  o 116.9686 10.95568  39.74974       7.310905  56.19812       12.94084  32.03894       8.860344  132.9749 16.27222 100.9623 14.67388 32.01257       21.91136 
1 1 1 20  10 7  o 160.3207 9.493399  80.04035       9.061508  90.93612       13.15954  70.21567       12.49601  170.9437 12.87186 149.6977 13.95757 21.24605       18.98680 
1 1 1 20  10 8  o 98.26671 9.866400  30.72763       5.491191  40.15690       7.998110  22.31983       7.552472  113.9053 11.74079 82.62814 15.85993 31.27714       19.73280 
1 1 1 20  10 9  o 115.8766 10.09298  42.93809       6.813314  53.33394       9.609317  32.42823       9.661860  130.9759 12.26746 100.7774 16.03066 30.19857       20.18596 
1 1 1 20  10 10 o 91.72382 10.52968  26.78810       5.422279  17.17476       7.260858  38.90881       8.152959  71.63643 17.17107 111.8112 12.19224 -40.17477      21.05936 
1 1 1 20  10 11 o 75.17899 12.25907  20.13488       5.810578  9.275658       8.914569  28.15641       7.661779  55.77111 20.43758 94.58688 13.54417 -38.81578      24.51814 
1 1 1 20  10 12 o 92.89194 14.91414  27.52805       8.285571  27.52805       8.285571  0.000000       0.000000  92.89194 14.91414 ?        ?        ?              ?        
1 1 1 20  10 13 o 76.24529 27.99604  21.21658       16.73949  21.21658       16.73949  0.000000       0.000000  76.24529 27.99604 ?        ?        ?              ?        
1 1 1 20  10 14 o 66.72110 15.77737  15.83492       7.699571  19.84859       9.950991  9.847214       12.15417  74.48265 21.27909 58.95955 23.30025 15.52311       31.55474 
1 1 1 20  10 15 o 82.51784 18.98119  26.20560       10.44801  30.76444       17.28111  23.57915       13.11682  86.53464 28.66180 78.50104 24.89263 8.033600       37.96237 
1 1 1 20  10 16 o 73.10662 17.11041  20.56389       9.467031  10.13044       14.18030  28.95368       12.71590  59.59653 24.58010 86.61671 23.80932 -27.02017      34.22083 
1 1 1 20  10 17 o 42.85674 13.03709  -0.8819772     5.741707  9.180923       10.45346  -5.229449      6.870954  54.52361 21.58917 31.18988 14.62090 23.33372       26.07418 
1 1 1 20  10 18 o 43.36433 13.63383  2.250439       6.158151  -11.52147      16.37676  4.518460       6.645910  44.23679 21.25269 42.49188 17.08357 1.744911       27.26766 
1 1 1 20  10 19 o 41.93408 13.49552  1.135563       6.157124  -3.543216      14.90343  2.098491       6.761093  45.50608 21.39616 38.36208 16.45358 7.143993       26.99104 
1 1 1 20  10 20 o 67.16013 15.26348  15.54700       5.880755  30.45914       13.16411  11.82910       6.573096  79.21548 24.91637 55.10479 17.63716 24.11069       30.52695 
1 1 1 20  10 21 o 50.38243 14.06854  9.119424       5.036205  13.75277       13.19896  8.329918       5.448411  54.05336 23.08102 46.71150 16.09230 7.341858       28.13709 
1 1 1 20  10 22 o 44.19703 16.31796  7.649218       5.698989  0.000000       0.000000  7.649218       5.698989  ?        ?        44.19703 16.31796 ?              ?        
1 1 1 20  11 0  o 154.6624 8.888674  75.00555       8.136788  67.51442       11.96788  81.44476       11.09585  146.9062 13.62168 162.4187 11.42295 -15.51245      17.77735 
1 1 1 20  11 1  o 122.8756 9.616873  47.17696       7.054131  51.23400       10.15455  43.39314       9.806637  128.1117 13.25335 117.6396 13.93864 10.47217       19.23375 
1 1 1 20  11 2  o 57.43696 10.32637  10.77427       3.556600  10.25560       4.992889  11.30857       5.067524  56.03234 14.71164 58.84157 14.49494 -2.809227      20.65274 
1 1 1 20  11 3  f 116.2347 8.712280  41.24895       5.945858  31.56763       7.916148  53.78057       9.006383  100.5415 13.16504 131.9280 11.41477 -31.38646      17.42456 
1 1 1 20  11 4  o 54.07334 10.49529  7.636659       3.904331  1.759976       4.963889  17.17042       6.322490  35.66020 14.60589 72.48648 15.07556 -36.82628      20.99058 
1 1 1 20  11 5  o 146.2014 9.556108  67.02177       8.354218  65.60986       11.80649  68.43758       11.82282  144.5892 13.65332 147.8135 13.37399 -3.224213      19.11222 
1 1 1 20  11 6  o 114.2710 9.200508  40.83068       6.270163  40.65635       8.550934  41.03344       9.221708  114.1934 12.52063 114.3486 13.48448 -0.1552048     18.40102 
1 1 1 20  11 7  o 43.59306 12.19495  3.977628       4.733168  2.835642       6.687489  5.123872       6.699947  41.61783 16.98883 45.56828 17.49992 -3.950443      24.38990 
1 1 1 20  11 8  o 131.1590 9.912693  54.46673       7.687787  64.67666       11.03586  44.84087       10.71555  143.6959 12.84150 118.6222 15.10436 25.07367       19.82539 
1 1 1 20  11 9  o 44.27309 11.79093  3.837923       4.757512  -2.695879      7.074621  9.231988       6.428036  35.06961 15.84047 53.47655 17.46950 -18.40694      23.58186 
1 1 1 20  11 10 o 50.93711 12.91321  7.430315       5.160903  10.91467       7.329750  4.004532       7.267883  57.43030 18.64942 44.44392 17.86625 12.98637       25.82642 
1 1 1 20  11 11 o 76.06532 15.30632  19.18452       6.722002  19.18452       6.722002  0.000000       0.000000  76.06532 15.30632 ?        ?        ?              ?        
1 1 1 20  11 12 o 37.96974 12.45199  -5.314412      5.841095  -6.993697      6.819177  -0.6874628     11.31924  29.97008 14.20595 45.96941 20.45482 -15.99933      24.90399 
1 1 1 20  11 13 o 72.26231 15.69301  19.67916       7.510287  22.04375       9.346130  15.36925       12.61792  78.58096 19.87379 65.94366 24.29229 12.63730       31.38602 
1 1 1 20  11 14 o 107.2283 14.41693  41.10615       8.987009  42.19445       12.10573  39.76995       13.41379  111.0342 18.23005 103.4224 22.33959 7.611824       28.83387 
1 1 1 20  11 15 f 86.34518 19.71693  28.04234       10.80850  47.91848       20.34223  20.22368       12.75847  101.5694 30.80536 71.12100 24.61828 30.44836       39.43386 
1 1 1 20  11 16 o 48.18275 14.32039  0.8333575      6.173336  15.89246       12.86088  -3.675192      7.037035  63.53981 24.28279 32.82568 15.18686 30.71412       28.64078 
1 1 1 20  11 17 o 73.43008 14.92151  23.12756       8.032668  8.975474       12.55430  32.93719       10.45222  53.64570 22.69319 93.21445 19.38104 -39.56875      29.84301 
1 1 1 20  11 18 o 55.44532 16.10240  12.09578       8.186013  11.81605       15.40621  12.20582       9.662940  55.76091 24.37031 55.12973 21.05320 0.6311798      32.20480 
1 1 1 20  11 19 o 55.45794 16.27103  9.076166       8.244431  28.62325       15.64107  1.555877       9.701588  70.07465 26.77938 40.84123 18.48920 29.23343       32.54206 
1 1 1 20  11 20 o 47.62690 16.01585  5.519192       8.675802  13.35340       29.25175  4.763578       9.084565  52.96663 26.08412 42.28717 18.59162 10.67946       32.03170 
1 1 1 20  12 0  o 98.71946 8.979944  30.38411       5.283461  27.08013       7.270363  34.08173       7.691276  92.91737 13.08317 104.5215 12.30400 -11.60417      17.95989 
1 1 1 20  12 1  o 64.39912 11.49036  13.52860       4.389472  11.70367       5.739511  16.09993       6.812885  59.39212 15.85976 69.40611 16.63074 -10.01400      22.98072 
1 1 1 20  12 2  o 106.2695 9.018091  35.29387       5.718041  34.42962       7.787138  36.30511       8.423346  104.9904 12.40172 107.5486 13.09584 -2.558235      18.03618 
1 1 1 20  12 3  o 119.8146 8.889655  45.02721       6.323442  38.68505       8.874013  51.56959       9.013003  110.8666 13.38360 128.7626 11.70398 -17.89592      17.77931 
1 1 1 20  12 4  o 32.64021 9.985153  -0.2757549     3.622182  1.191008       5.020121  -1.868635      5.231494  34.64699 14.48478 30.63342 13.74788 4.013563       19.97031 
1 1 1 20  12 5  o 32.56097 9.540169  -0.5719398E-01 3.211791  3.869760       4.834123  -3.160575      4.297415  39.43040 14.93082 25.69154 11.87981 13.73886       19.08034 
1 1 1 20  12 6  o 172.0382 9.336291  92.99107       9.529846  96.33075       14.50793  90.45641       12.63901  174.2436 13.92202 169.8327 12.44358 4.410889       18.67258 
1 1 1 20  12 7  o 43.51561 11.13866  3.224247       4.171501  -2.130339      5.509349  10.41857       6.386053  31.09013 14.01673 55.94110 17.31503 -24.85097      22.27732 
1 1 1 20  12 8  o 52.44489 12.73948  8.361942       4.937719  11.99049       7.291760  5.288933       6.710391  59.43874 18.51945 45.45104 17.49878 13.98771       25.47896 
1 1 1 20  12 9  o 59.16858 17.49615  11.94058       6.623858  11.94058       6.623858  0.000000       0.000000  59.16858 17.49615 ?        ?        ?              ?        
1 1 1 20  12 10 o 81.04438 15.94897  22.13662       7.455111  22.13662       7.455111  0.000000       0.000000  81.04438 15.94897 ?        ?        ?              ?        
1 1 1 20  12 11 o 69.98929 11.80392  11.71192       4.803923  5.014455       5.520976  32.58880       9.747507  42.55656 15.99164 97.42200 17.36657 -54.86544      23.60784 
1 1 1 20  12 12 o 62.90089 13.66961  14.82521       5.777451  17.26423       7.057701  9.870812       10.05892  70.21250 16.99101 55.58929 21.41817 14.62321       27.33921 
1 1 1 20  12 13 o 41.82813 12.28362  3.181980       5.179375  6.088772       6.102655  -4.303988      9.793453  45.00166 16.83204 38.65460 17.89502 6.347054       24.56724 
1 1 1 20  12 14 o 109.3429 12.76791  42.85354       8.145514  44.70057       11.34523  40.88850       11.70205  113.3661 16.73338 105.3197 19.28916 8.046432       25.53581 
1 1 1 20  12 15 o 85.61440 14.73318  28.68426       7.435841  25.59192       9.884496  32.71572       11.28607  80.51704 20.47905 90.71175 21.18667 -10.19472      29.46636 
1 1 1 20  12 16 o 96.03265 14.17175  37.64962       8.063169  25.76104       11.60102  48.75993       11.21487  75.57732 23.32841 116.4880 16.09781 -40.91065      28.34350 
1 1 1 20  12 17 o 40.10862 13.14945  -0.6508403     7.146906  1.025607       12.19341  -1.528189      8.820968  43.35989 20.03607 36.85735 17.03490 6.502537       26.29890 
1 1 1 20  12 18 o 58.16480 16.72562  17.52069       8.540359  19.35918       20.21218  17.12111       9.422843  56.26670 25.92829 60.06290 21.13550 -3.796200      33.45124 
1 1 1 20  12 19 o 46.61232 15.80688  2.983768       8.206658  28.70953       22.93864  -0.7923641     8.788346  57.33099 26.82389 35.89365 16.73049 21.43734       31.61377 
1 1 1 20  13 0  o 65.56146 15.29894  11.82369       5.848729  22.82193       13.22964  9.151950       6.520545  78.12765 25.02341 52.99528 17.60850 25.13237       30.59788 
1 1 1 20  13 1  o 118.4260 12.31472  38.89167       7.833038  66.16036       16.02620  30.33280       8.978559  140.1034 19.12650 96.74858 15.51729 43.35483       24.62944 
1 1 1 20  13 2  o 47.62002 12.62414  5.856651       5.562951  -12.98856      12.32575  10.67731       6.233988  38.90931 18.62520 56.33072 17.04634 -17.42141      25.24828 
1 1 1 20  13 3  o 80.25290 15.30789  21.58012       6.749050  27.22578       13.65786  19.75614       7.763098  84.55433 25.15162 75.95146 17.45629 8.602867       30.61578 
1 1 1 20  13 4  o 116.5180 13.52842  43.27272       8.203092  54.26843       16.15024  39.44968       9.522955  122.3291 22.91725 110.7069 14.38305 11.62221       27.05684 
1 1 1 20  13 5  o 76.92145 17.36690  20.34771       7.800258  0.000000       0.000000  20.34771       7.800258  ?        ?        76.92145 17.36690 ?              ?        
1 1 1 20  13 6  f 33.06204 10.55130  -2.315686      4.460701  -4.020505      6.354928  -0.6599123     6.262848  31.24455 14.44715 34.87953 15.38180 -3.634983      21.10261 
1 1 1 20  13 7  o 89.23237 13.64606  25.67768       7.282423  25.67768       7.282423  0.000000       0.000000  89.23237 13.64606 ?        ?        ?              ?        
1 1 1 20  13 8  o 41.53290 12.30892  2.696490       5.066317  2.679817       6.534697  2.721614       8.021408  40.06808 16.61927 42.99772 18.16145 -2.929634      24.61785 
1 1 1 20  13 9  o 43.40417 11.61663  2.692083       5.166089  10.80305       6.647784  -9.674380      8.208488  55.58423 17.73144 31.22412 15.01268 24.36011       23.23326 
1 1 1 20  13 10 o 65.68510 14.05454  15.67113       5.752684  14.74958       7.024637  17.54762       10.02395  63.95021 17.74303 67.42000 21.80149 -3.469784      28.10908 
1 1 1 20  13 11 o 30.45914 14.13587  -3.679823      6.166667  -3.679823      6.166667  0.000000       0.000000  30.45914 14.13587 ?        ?        ?              ?        
1 1 1 20  13 12 o 30.99041 9.953353  -1.777772      4.013274  -0.9046389     5.354325  -2.897221      6.062709  31.20664 13.96348 30.77418 14.18796 0.4324608      19.90671 
1 1 1 20  13 13 o 119.7672 11.31507  49.29400       7.609892  34.64198       9.954170  69.90129       11.80502  96.24005 17.95473 143.2943 13.77499 -47.05423      22.63013 
1 1 1 20  13 14 o 71.11481 12.99831  18.70802       5.427359  14.67635       6.737373  26.16021       9.159883  61.37148 17.50079 80.85813 19.22360 -19.48665      25.99663 
1 1 1 20  13 15 o 66.55901 14.81654  19.80538       6.549528  19.28330       8.679137  20.49594       9.981727  66.62550 20.10265 66.49252 21.77161 0.1329880      29.63309 
1 1 1 20  13 16 o 49.06229 13.84989  6.097013       7.335989  -7.944396      10.25465  20.81547       10.49897  33.83641 16.39361 64.28818 22.32772 -30.45177      27.69978 
1 1 1 20  14 0  o 38.21384 17.32932  -2.308873      8.564815  -2.308873      8.564815  0.000000       0.000000  38.21384 17.32932 ?        ?        ?              ?        
1 1 1 20  14 1  o 49.08049 12.55082  7.563486       5.067831  1.519953       8.508536  10.88629       6.309013  42.23720 18.28832 55.92378 17.19387 -13.68658      25.10163 
1 1 1 20  14 2  o 48.26321 14.23327  4.350095       5.644003  8.809589       12.67073  3.246254       6.303940  56.15925 23.20523 40.36717 16.48822 15.79208       28.46654 
1 1 1 20  14 3  o 49.44341 12.91619  2.529925       5.631009  17.11567       9.541280  -5.265559      6.975316  67.42912 21.21308 31.45771 14.74169 35.97141       25.83239 
1 1 1 20  14 4  o 77.78737 14.20333  20.84978       6.763610  33.22469       11.00767  13.34396       8.572821  95.15814 19.97832 60.41660 20.19417 34.74155       28.40665 
1 1 1 20  14 5  o 44.41022 17.90851  4.873118       7.327105  4.873118       7.327105  0.000000       0.000000  44.41022 17.90851 ?        ?        ?              ?        
1 1 1 20  14 6  o 61.65367 13.66415  14.05856       5.540000  14.58250       8.731563  13.70552       7.167443  62.12651 20.36362 61.18083 18.22523 0.9456787      27.32831 
1 1 1 20  14 7  o 61.30787 12.44174  13.81291       4.879514  16.39792       6.826515  11.11244       6.977305  67.33112 16.96106 55.28462 18.20741 12.04650       24.88348 
1 1 1 20  14 8  o 44.58231 12.93679  2.190992       4.783997  -0.7811971     5.420144  12.67010       10.17735  31.57062 14.09321 57.59400 21.69847 -26.02338      25.87358 
1 1 1 20  14 9  o 65.75414 13.59162  17.10218       5.448884  17.61648       6.366199  15.69329       10.53683  70.05891 15.59513 61.44937 22.26479 8.609539       27.18324 
1 1 1 20  14 10 o 44.06171 13.11644  2.475557       5.976550  -3.028620      7.572629  11.56686       9.732254  33.82447 15.68600 54.29896 21.02649 -20.47448      26.23288 
1 1 1 20  14 11 o 39.63498 18.07823  -0.8104812E-04 9.494462  0.000000       0.000000  -0.8104812E-04 9.494462  ?        ?        39.63498 18.07823 ?              ?        
1 1 1 20  14 12 o 36.55568 17.02681  -2.159641      9.076361  -2.159641      9.076361  0.000000       0.000000  36.55568 17.02681 ?        ?        ?              ?        
1 1 1 20  14 13 o 47.32981 14.74270  6.187419       7.904953  15.41166       12.98250  0.7525398      9.965244  55.05316 23.17109 39.60646 18.23429 15.44670       29.48540 
1 1 1 20  14 14 o 38.82759 17.98366  0.7619322      9.908022  0.000000       0.000000  0.7619322      9.908022  ?        ?        38.82759 17.98366 ?              ?        
1 1 1 20  15 0  o 50.20847 13.15248  7.651404       5.092960  13.78373       8.773334  4.534573       6.254733  59.10469 20.41711 41.31226 16.58591 17.79242       26.30496 
1 1 1 20  15 1  o 32.41339 14.48731  -0.6568438     5.746500  0.000000       0.000000  -0.6568438     5.746500  ?        ?        32.41339 14.48731 ?              ?        
1 1 1 20  15 2  o 44.13100 12.87402  5.366538       5.093268  -0.1803268E-03 11.56811  6.657048       5.672688  43.63395 19.92270 44.62806 16.31095 -0.9941101     25.74804 
1 1 1 20  15 3  o 70.60864 18.37328  19.19189       7.833242  19.19189       7.833242  0.000000       0.000000  70.60864 18.37328 ?        ?        ?              ?        
1 1 1 20  15 4  o 51.80191 11.51112  10.23842       4.480054  3.389347       7.314242  14.35084       5.667640  40.67244 17.26974 62.93139 15.22430 -22.25894      23.02223 
1 1 1 20  15 5  o 40.10786 11.99121  3.551709       4.878063  0.8060780      8.619732  4.845336       5.916666  39.41088 17.66982 40.80483 16.21523 -1.393944      23.98241 
1 1 1 20  15 6  o 36.91191 15.72298  2.454271       6.097772  2.454271       6.097772  0.000000       0.000000  36.91191 15.72298 ?        ?        ?              ?        
1 1 1 20  15 7  o 44.05725 11.45564  6.802762       4.155930  9.229990       5.491768  3.549872       6.357575  49.38445 16.14792 38.73006 16.25334 10.65439       22.91127 
1 1 1 20  15 8  o 41.64279 11.40210  5.843054       4.087522  6.933058       5.349413  4.313744       6.336360  43.71220 15.86016 39.57338 16.38556 4.138828       22.80419 
1 1 1 20  15 9  o 39.43307 11.86108  4.118163       4.558340  4.736493       5.236589  2.184224       9.261040  38.70624 15.29477 40.15989 18.13314 -1.453655      23.72216 
1 1 1 20  15 10 o 37.22757 11.53815  2.406398       4.305500  1.508175       4.957935  5.161399       8.682996  32.27304 13.96715 42.18210 18.36938 -9.909065      23.07630 
1 1 1 20  15 11 o 37.08612 11.74881  -0.4091143     5.174323  -5.127225      6.344667  8.961051       8.941253  27.83079 13.33284 46.34145 19.34874 -18.51066      23.49762 
1 1 1 20  16 0  o 49.09453 20.49385  9.872758       10.02787  9.872758       10.02787  0.000000       0.000000  49.09453 20.49385 ?        ?        ?              ?        
1 1 1 20  16 1  o 53.18230 19.98781  12.60573       8.625714  12.60573       8.625714  0.000000       0.000000  53.18230 19.98781 ?        ?        ?              ?        
1 1 1 20  16 2  o 35.64795 11.74853  -0.6233781     4.694239  2.817902       11.08410  -1.375516      5.181902  42.34122 19.39596 28.95466 13.26307 13.38656       23.49707 
1 1 1 20  16 3  o 35.47445 11.09764  1.397395       4.549967  3.517405       7.218715  0.6913387E-06  5.860712  38.81788 16.82648 32.13102 14.47411 6.686867       22.19527 
1 1 1 20  16 4  o 40.01247 11.23094  5.379014       3.962527  6.013666       6.161180  4.931316       5.174735  41.39446 16.51617 38.63047 15.22342 2.763985       22.46189 
1 1 1 20  16 5  o 40.82401 11.42807  5.509123       4.327324  8.768495       6.069227  2.138893       6.171578  46.45554 16.88774 35.19247 15.40153 11.26307       22.85614 
1 1 1 21  0  0  o 269.5146 18.81719  218.8832       28.25383  317.5341       45.11233  155.2123       36.24226  319.8754 23.88758 219.1539 29.08143 -0.000000      0.000000 
1 1 1 21  0  1  o 284.3391 31.69460  277.3224       48.71704  241.4695       70.42245  310.2275       67.46526  261.2245 50.51515 307.4537 38.29373 -0.000000      0.000000 
1 1 1 21  0  2  o 32.27582 16.13609  -4.598176      7.147394  -28.05223      25.03304  -2.516481      7.457839  38.53289 27.18441 26.01874 17.39255 -0.000000      0.000000 
1 1 1 21  0  3  o 201.7331 20.27408  131.3918       22.59575  138.1697       35.67738  126.8521       29.19810  204.7230 31.31559 198.7432 25.75825 -0.000000      0.000000 
1 1 1 21  0  4  o 269.1104 28.80331  246.0168       42.32639  226.3887       62.89249  262.2669       57.22517  255.1346 45.53963 283.0862 35.27980 -0.000000      0.000000 
1 1 1 21  0  5  o 90.16647 39.91486  36.93704       22.68011  36.93704       22.68011  0.000000       0.000000  90.16647 39.91486 90.16647 39.91486 -0.000000      0.000000 
1 1 1 21  0  6  o 306.2044 41.86587  316.8748       72.60509  316.8748       72.60509  0.000000       0.000000  306.2044 41.86587 306.2044 41.86587 -0.000000      0.000000 
1 1 1 21  0  7  o 68.18076 35.31415  21.74076       18.58831  21.74076       18.58831  0.000000       0.000000  68.18076 35.31415 68.18076 35.31415 -0.000000      0.000000 
1 1 1 21  0  8  o 137.1288 26.52949  63.90880       19.41339  0.000000       0.000000  63.90880       19.41339  137.1288 26.52949 137.1288 26.52949 -0.000000      0.000000 
1 1 1 21  0  9  o 155.0307 28.76069  81.79318       23.96894  0.000000       0.000000  81.79318       23.96894  155.0307 28.76069 155.0307 28.76069 -0.000000      0.000000 
1 1 1 21  0  10 o 180.2857 29.86349  109.7014       29.54284  0.000000       0.000000  109.7014       29.54284  180.2857 29.86349 180.2857 29.86349 -0.000000      0.000000 
1 1 1 21  0  11 o 94.10783 20.59191  27.89259       10.42513  15.69304       12.23843  60.15586       19.90251  57.99635 28.95976 130.2193 29.28205 -0.000000      0.000000 
1 1 1 21  0  12 o 65.35989 23.62119  20.61266       11.86955  23.17482       14.74482  15.89553       20.00672  70.76804 32.17707 59.95174 34.59015 -0.000000      0.000000 
1 1 1 21  0  13 o 159.3503 20.23818  86.80376       16.15982  86.31674       19.78235  87.78053       28.01597  163.1007 21.28285 155.6000 34.42928 -0.000000      0.000000 
1 1 1 21  0  14 o 44.73647 19.85087  4.172458       10.38479  1.650701       12.70825  9.241005       18.01672  38.29138 24.54390 51.18156 31.20616 -0.000000      0.000000 
1 1 1 21  0  15 f 95.73349 26.66392  37.02365       13.54827  30.67261       15.95251  53.45983       25.66298  83.04124 33.15867 108.4257 41.76554 -0.000000      0.000000 
1 1 1 21  0  16 o 34.95430 22.95667  -0.8297635     12.08648  -0.8297635     12.08648  0.000000       0.000000  34.95430 22.95667 34.95430 22.95667 -0.000000      0.000000 
1 1 1 21  0  17 o 117.6785 23.81416  44.61865       13.53581  31.29247       15.57281  85.79622       27.37440  84.08176 32.57220 151.2752 34.74922 -0.000000      0.000000 
1 1 1 21  0  18 o 65.12796 23.88392  21.43976       11.76692  23.18846       13.21930  14.76764       25.82154  70.68126 30.44886 59.57467 36.80534 -0.000000      0.000000 
1 1 1 21  0  19 o 39.58109 22.74311  6.723066       8.593608  6.723066       8.593608  0.000000       0.000000  39.58109 22.74311 39.58109 22.74311 -0.000000      0.000000 
1 1 1 21  0  20 o 49.41986 22.68526  -1.379240      10.66498  -6.015061      11.51859  26.46626       28.23018  29.74094 20.36532 69.09879 40.54305 -0.000000      0.000000 
1 1 1 21  0  21 o 54.46782 24.26329  10.46187       11.26133  9.734253       11.87676  16.94191       35.44330  46.02255 26.60831 62.91310 40.58112 -0.000000      0.000000 
1 1 1 21  0  22 o 30.22699 19.77323  0.000000       8.836673  0.000000       8.836673  0.000000       0.000000  30.22699 19.77323 30.22699 19.77323 -0.000000      0.000000 
1 1 1 21  0  23 o 38.20807 22.83610  6.152388       9.259152  6.152388       9.259152  0.000000       0.000000  38.20807 22.83610 38.20807 22.83610 -0.000000      0.000000 
1 1 1 21  0  24 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 21  0  25 o 38.53575 27.71744  -25.63610      31.23032  0.000000       0.000000  -25.63610      31.23032  38.53575 27.71744 38.53575 27.71744 -0.000000      0.000000 
1 1 1 21  0  26 o 48.37099 21.81348  10.29379       8.365820  8.464491       8.703960  32.47455       30.30840  39.31593 22.75772 57.42605 37.22093 -0.000000      0.000000 
1 1 1 21  0  27 o 46.01261 20.79544  11.06527       8.167560  9.611094       8.477216  29.88635       30.49771  40.25933 22.80946 51.76590 34.77830 -0.000000      0.000000 
1 1 1 21  1  0  o 286.9991 22.04715  266.3135       37.53509  233.8130       53.69966  297.3619       52.48639  268.2446 33.47297 305.7537 28.70309 -37.50909      44.09430 
1 1 1 21  1  1  o 64.49321 12.67109  13.43939       4.877742  10.94104       8.899321  14.51223       5.831753  61.17577 20.57450 67.81064 14.79581 -6.634865      25.34218 
1 1 1 21  1  2  o 45.95176 13.06205  2.490242       4.836734  6.355347       9.800232  1.245651       5.561208  54.73753 21.12669 37.16600 15.36658 17.57153       26.12410 
1 1 1 21  1  3  o 49.48833 12.98402  6.167805       5.093048  -2.526259      10.63969  8.752111       5.800821  45.49607 20.05695 53.48059 16.49419 -7.984516      25.96805 
1 1 1 21  1  4  o 300.1883 17.54494  297.9032       29.14010  239.0249       48.49630  331.1731       36.45499  272.4607 29.76175 327.9159 18.58867 -55.45517      35.08989 
1 1 1 21  1  5  o 267.7504 27.51492  276.8798       34.02906  180.9418       65.18148  312.8250       39.89784  218.4215 50.84902 317.0793 21.03949 -98.65778      55.02983 
1 1 1 21  1  6  o 167.4776 20.51023  96.46628       18.42873  78.60122       31.39473  105.8582       22.76315  150.5977 35.44632 184.3574 20.64550 -33.75970      41.02047 
1 1 1 21  1  7  o 172.1911 19.25271  104.6439       17.67369  67.37921       27.76835  130.0188       22.91409  139.5891 33.65495 204.7932 18.70858 -65.20410      38.50541 
1 1 1 21  1  8  o 135.2844 18.28754  59.18565       13.33447  61.42465       24.27227  58.21780       15.95837  133.9662 30.92205 136.6025 19.53366 -2.636246      36.57509 
1 1 1 21  1  9  o 213.5300 20.14347  149.2415       25.52734  156.3310       38.86327  143.8616       33.85494  216.9394 29.95398 210.1205 26.94061 6.818924       40.28694 
1 1 1 21  1  10 o 117.4621 18.85043  34.09225       10.25075  71.94031       26.23351  27.27205       11.13610  143.7199 31.39874 91.20440 20.86801 52.51550       37.70086 
1 1 1 21  1  11 o 69.94188 16.60924  13.35475       7.791882  22.00629       14.02498  9.492125       9.371226  81.59888 25.72558 58.28489 21.01576 23.31399       33.21848 
1 1 1 21  1  12 o 65.61861 15.37207  13.66205       7.539367  3.735528       12.82653  18.90216       9.319249  55.50476 23.17450 75.73246 20.20260 -20.22770      30.74415 
1 1 1 21  1  13 o 162.3116 11.91387  84.57932       11.20112  72.44524       17.31032  93.31959       14.69145  150.9374 19.17617 173.6859 14.14340 -22.74852      23.82774 
1 1 1 21  1  14 o 47.13504 13.66608  2.327330       6.432536  7.059770       8.817546  -3.056449      9.404782  53.04977 20.14646 41.22032 18.47070 11.82945       27.33216 
1 1 1 21  1  15 o 74.12926 16.10084  15.87585       8.052178  8.142759       10.12551  29.17957       13.28088  56.37918 21.54624 91.87935 23.93130 -35.50017      32.20167 
1 1 1 21  1  16 o 80.20652 15.89204  20.37521       8.125274  32.37478       12.93077  12.54584       10.44491  97.01171 22.69138 63.40133 22.25598 33.61038       31.78408 
1 1 1 21  1  17 f 130.5078 13.09063  51.82243       9.850138  68.55901       16.91656  43.23711       12.11594  144.9376 19.51574 116.0780 17.45263 28.85962       26.18126 
1 1 1 21  1  18 o 104.2560 13.44948  32.13788       7.891658  58.30820       13.54543  18.69039       9.709772  134.7825 16.80402 73.72948 21.00426 61.05299       26.89896 
1 1 1 21  1  19 o 54.80170 14.62809  8.420138       6.550414  7.613277       9.699223  9.096761       8.881999  54.10068 20.97933 55.50271 20.39098 -1.402035      29.25618 
1 1 1 21  1  20 o 52.56974 13.36590  6.677575       5.375730  13.81455       9.006013  2.727212       6.700295  63.80979 20.66811 41.32969 16.95342 22.48010       26.73180 
1 1 1 21  1  21 o 57.60963 15.06649  10.49119       6.910264  4.498837       12.75382  12.98140       8.221659  53.58434 22.77975 61.63493 19.72509 -8.050598      30.13297 
1 1 1 21  1  22 o 68.51416 14.82150  14.44217       6.684037  26.66342       11.47404  8.164653       8.223419  84.94260 22.30186 52.08572 19.52778 32.85688       29.64300 
1 1 1 21  1  23 o 86.51779 24.04857  29.49730       12.89221  29.49730       12.89221  0.000000       0.000000  86.51779 24.04857 ?        ?        ?              ?        
1 1 1 21  1  24 o 55.54064 21.98322  10.45561       10.83459  10.45561       10.83459  0.000000       0.000000  55.54064 21.98322 ?        ?        ?              ?        
1 1 1 21  1  25 o 58.87952 15.51660  15.22355       7.686270  -37.93449      33.02689  18.26758       7.903279  49.15633 24.74008 68.60271 18.73467 -19.44638      31.03320 
1 1 1 21  1  26 o 67.47383 18.81100  19.16830       7.648256  49.92750       30.75768  17.14102       7.896275  70.81638 32.39227 64.13129 19.13519 6.685097       37.62199 
1 1 1 21  1  27 o 71.89690 11.95257  19.62278       6.303987  40.29099       9.718190  4.607870       8.283145  102.6933 15.82330 41.10051 17.91868 61.59277       23.90515 
1 1 1 21  2  0  o 330.5059 18.75472  354.5227       34.81931  314.2677       58.23932  376.9159       43.43747  312.0721 31.20434 348.9396 20.81460 -36.86746      37.50945 
1 1 1 21  2  1  o 86.92075 13.15414  26.37176       6.100144  17.33992       11.59217  29.83067       7.173750  74.55803 23.37009 99.28346 12.08156 -24.72543      26.30828 
1 1 1 21  2  2  o 346.0500 12.44198  371.2165       24.48342  354.5033       41.04998  380.4444       30.50264  338.4985 20.27729 353.6015 14.42371 -15.10306      24.88397 
1 1 1 21  2  3  o 186.0916 11.46475  104.1515       11.94081  110.9948       21.25563  100.9960       14.43361  189.7884 18.72656 182.3949 13.23171 7.393509       22.92950 
1 1 1 21  2  4  o 103.7246 18.79258  35.62234       11.70365  33.36990       17.35456  37.50126       15.85043  100.4956 27.89041 106.9536 25.19462 -6.458069      37.58516 
1 1 1 21  2  5  o 71.44043 19.90946  11.57213       11.83180  0.000000       24.20600  15.20491       13.56239  70.54932 30.69678 72.33154 25.36246 -1.782211      39.81892 
1 1 1 21  2  6  o 165.9292 19.84661  88.95770       17.08321  92.67599       32.57113  87.54667       20.06445  164.1497 34.28376 167.7086 20.00440 -3.558853      39.69323 
1 1 1 21  2  7  o 132.2605 17.52116  61.80825       12.92834  35.71283       19.91157  80.82739       16.99882  102.8323 30.31410 161.6887 17.57895 -58.85634      35.04232 
1 1 1 21  2  8  o 84.77272 17.37474  26.72410       8.490235  -3.327168      26.40003  30.19073       8.966578  70.40176 31.28650 99.14368 15.12221 -28.74192      34.74948 
1 1 1 21  2  9  o 66.38029 19.36933  3.872055       6.007220  24.47571       26.82862  2.784545       6.163719  91.56419 35.05319 41.19638 16.49113 50.36781       38.73866 
1 1 1 21  2  10 o 118.2684 19.74920  50.28290       10.10908  40.22212       28.76665  51.70039       10.79777  106.7909 36.96601 129.7459 13.91536 -22.95499      39.49839 
1 1 1 21  2  11 o 158.5131 12.93303  73.46525       11.38472  94.29635       21.27633  65.10807       13.47629  172.0979 20.67164 144.9283 15.54787 27.16953       25.86606 
1 1 1 21  2  12 o 77.90241 13.92985  22.19282       6.858171  8.532997       12.66239  27.86337       8.158419  60.86681 23.86843 94.93801 14.36877 -34.07120      27.85971 
1 1 1 21  2  13 o 108.4064 15.11331  42.23439       8.482709  30.53945       15.94815  46.84833       10.01723  93.64746 26.99464 123.1653 13.59919 -29.51782      30.22662 
1 1 1 21  2  14 o 117.0849 15.59377  45.80038       10.49257  47.25992       15.48322  44.56086       14.26856  118.5046 22.67245 115.6652 21.41547 2.839455       31.18753 
1 1 1 21  2  15 o 127.7909 10.46272  46.72216       7.541621  65.04490       13.75788  38.85133       9.017100  143.6959 16.00888 111.8858 13.47552 31.81010       20.92544 
1 1 1 21  2  16 o 131.1428 12.65848  59.06425       8.929024  42.05032       14.00709  70.71071       11.58891  111.3002 21.82287 150.9854 12.83398 -39.68523      25.31697 
1 1 1 21  2  17 f 131.7464 11.75075  53.28215       8.939842  63.83520       15.17666  47.67477       11.06286  140.5964 18.04911 122.8965 15.05157 17.69991       23.50149 
1 1 1 21  2  18 o 81.65236 14.54569  25.70082       8.066960  6.621430       14.25779  34.68440       9.783504  58.94531 24.50700 104.3594 15.67533 -45.41409      29.09139 
1 1 1 21  2  19 o 132.5984 11.39994  54.47415       8.456908  62.29999       15.23576  50.98930       10.16695  137.8002 18.48707 127.3966 13.34401 10.40356       22.79988 
1 1 1 21  2  20 o 52.56666 14.79068  5.834660       6.216777  10.27851       12.32971  4.319779       7.198839  60.28204 23.57655 44.85129 17.86626 15.43075       29.58136 
1 1 1 21  2  21 f 39.11816 12.50128  -3.371037      6.014234  0.9544832      9.940269  -5.868859      7.553700  45.22038 19.67352 33.01594 15.42987 12.20444       25.00257 
1 1 1 21  2  22 o 93.56818 18.57847  37.28596       11.40176  44.01371       14.05861  24.35645       19.48938  109.7678 22.17838 77.36858 29.81204 32.39919       37.15694 
1 1 1 21  2  23 o 50.82468 15.89208  3.662305       8.635297  5.509965       9.767085  -2.952812      18.48088  49.04355 20.32807 52.60580 24.43364 -3.562248      31.78417 
1 1 1 21  2  24 o 53.25233 15.71381  6.804259       9.065412  14.97759       11.92679  -4.378311      13.95066  61.71923 23.43271 44.78544 20.94286 16.93379       31.42762 
1 1 1 21  2  25 o 73.42873 13.24479  21.07013       5.665102  20.75750       9.734991  21.23021       6.966111  70.26712 21.31033 76.59035 15.73431 -6.323227      26.48959 
1 1 1 21  2  26 o 82.00287 15.65058  37.63657       8.729550  21.19913       24.59732  40.00526       9.337367  58.70884 27.56652 105.2969 14.82732 -46.58805      31.30116 
1 1 1 21  2  27 o 58.92904 13.39734  15.85572       5.466257  13.55304       8.489935  17.48619       7.144027  53.79974 19.90615 64.05833 17.93599 -10.25860      26.79468 
1 1 1 21  3  0  o 112.1408 11.49511  38.28891       7.629065  39.76888       11.75301  37.21125       10.02914  113.8419 17.26238 110.4396 15.18423 3.402328       22.99023 
1 1 1 21  3  1  o 96.47583 15.28822  26.93324       8.250075  20.19438       9.961827  41.64642       14.71970  79.22951 20.76996 113.7221 22.43941 -34.49264      30.57643 
1 1 1 21  3  2  o 255.2772 15.16471  204.9121       22.87115  187.1355       34.09688  219.4525       30.83753  244.1649 23.34990 266.3895 19.35603 -22.22453      30.32942 
1 1 1 21  3  3  o 164.2220 11.98060  74.47318       11.03419  109.1385       20.44469  60.22548       13.10706  188.1341 18.17050 140.3100 15.61962 47.82413       23.96120 
1 1 1 21  3  4  o 136.0728 18.84161  62.06211       13.69355  55.45066       24.91883  64.92238       16.39012  127.3311 32.58666 144.8146 18.92446 -17.48347      37.68323 
1 1 1 21  3  5  o 87.47009 21.19659  23.23090       11.89034  21.96327       25.78560  23.57324       13.40005  89.87978 34.37537 85.06040 24.80957 4.819382       42.39317 
1 1 1 21  3  6  o 110.7141 20.76448  39.26144       8.148550  37.47799       33.62103  39.37274       8.398964  107.6337 39.65285 113.7945 12.34122 -6.160774      41.52896 
1 1 1 21  3  7  o 208.1456 18.87471  135.7255       22.69880  159.2720       38.35093  123.0292       28.16115  220.0152 29.14587 196.2760 23.99037 23.73918       37.74943 
1 1 1 21  3  8  o 118.5848 20.23298  51.67556       11.85179  36.66425       28.98812  54.68845       12.98682  104.1690 37.02603 133.0005 16.32687 -28.83155      40.46595 
1 1 1 21  3  9  o 54.28648 17.34822  2.388408       4.759590  0.000000       26.03646  2.470982       4.841167  71.38554 31.42744 37.18742 14.70237 34.19811       34.69645 
1 1 1 21  3  10 o 122.5945 20.13897  60.53471       11.42059  33.12081       30.74905  64.92153       12.30047  99.98116 37.70537 145.2078 14.16398 -45.22665      40.27795 
1 1 1 21  3  11 o 302.6697 13.90995  284.5819       23.60741  309.2820       41.91349  273.1051       28.57029  309.2041 22.66534 296.1352 16.13163 13.06891       27.81991 
1 1 1 21  3  12 o 101.6593 14.36402  22.90018       6.311260  55.10496       17.83399  18.28950       6.747938  127.9010 24.20099 75.41751 15.47943 52.48351       28.72805 
1 1 1 21  3  13 o 61.82219 17.28591  8.101636       9.048465  12.79735       15.55888  5.701818       11.12286  68.94885 26.61744 54.69553 22.06179 14.25333       34.57182 
1 1 1 21  3  14 o 55.12974 15.44600  4.885602       5.047732  13.38991       15.53343  3.881530       5.337403  69.26091 26.63487 40.99856 15.64925 28.26235       30.89200 
1 1 1 21  3  15 o 92.60744 14.64088  35.54468       6.891687  14.54871       16.02436  40.30953       7.633742  70.64380 27.07958 114.5711 11.14079 -43.92729      29.28175 
1 1 1 21  3  16 o 140.1889 9.993198  51.15310       7.206089  84.20922       15.92019  42.63539       8.081347  162.7800 16.35313 117.5978 11.49049 45.18221       19.98640 
1 1 1 21  3  17 f 82.68773 14.39015  19.21701       5.495378  30.68204       14.19227  17.19486       5.960332  92.47360 25.04404 72.90186 14.18103 19.57175       28.78030 
1 1 1 21  3  18 o 67.14622 14.31713  15.17013       5.241434  12.61227       13.49106  15.62485       5.688284  64.99951 24.86344 69.29294 14.20317 -4.293427      28.63426 
1 1 1 21  3  19 o 58.23217 15.78064  8.841535       6.252385  11.34037       15.23858  8.335713       6.856056  64.53285 25.89555 51.93148 18.04259 12.60137       31.56129 
1 1 1 21  3  20 o 56.35337 15.68185  6.852790       6.199351  14.25574       14.80752  5.279441       6.826413  66.94250 25.93216 45.76424 17.64099 21.17826       31.36370 
1 1 1 21  3  21 o 108.3427 16.30966  42.64887       10.24644  49.14972       15.00058  36.96254       14.02942  116.9524 22.25949 99.73297 23.84398 17.21945       32.61932 
1 1 1 21  3  22 o 88.35467 17.69326  30.71600       9.756362  31.65749       14.29639  29.89533       13.34758  89.20861 25.51214 87.50072 24.52217 1.707886       35.38652 
1 1 1 21  3  23 o 75.91011 14.68985  24.56286       7.799598  8.623652       13.89406  31.89690       9.424695  56.37294 23.86158 95.44729 17.14034 -39.07435      29.37969 
1 1 1 21  3  24 o 69.11430 16.33159  18.49195       8.893852  6.382415       12.12307  32.60563       13.08788  50.85752 21.92549 87.37108 24.21067 -36.51356      32.66319 
1 1 1 21  3  25 o 44.45841 13.98742  3.095914       7.567169  5.751346       10.31432  0.5142336E-03  11.13605  46.70895 20.18016 42.20787 19.37402 4.501076       27.97484 
1 1 1 21  3  26 o 57.54234 14.74881  16.81667       7.255715  -8.540574      24.46877  19.26128       7.597419  46.75367 23.17653 68.33102 18.24716 -21.57736      29.49763 
1 1 1 21  4  0  o 79.03442 14.13055  16.39378       7.204014  5.647958       8.967661  35.94717       12.09680  51.99151 20.16952 106.0773 19.79595 -54.08584      28.26109 
1 1 1 21  4  1  o 123.9608 17.27650  47.31765       12.80816  47.31765       12.80816  0.000000       0.000000  123.9608 17.27650 ?        ?        ?              ?        
1 1 1 21  4  2  o 330.5140 16.92275  373.7127       30.43188  235.7442       47.12063  472.4355       39.85932  269.2827 29.25879 391.7454 17.01295 -122.4627      33.84549 
1 1 1 21  4  3  o 62.67337 16.00444  7.438481       8.701608  19.64818       12.39701  -4.418899      12.21684  78.33417 24.10488 47.01257 21.05999 31.32159       32.00888 
1 1 1 21  4  4  o 289.2839 28.42491  317.3262       34.83717  251.3201       77.56039  334.0082       38.99172  251.3995 53.24278 327.1684 19.92759 -75.76891      56.84982 
1 1 1 21  4  5  o 167.6352 13.95510  85.91906       13.99086  0.000000       0.000000  85.91906       13.99086  ?        ?        167.6352 13.95510 ?              ?        
1 1 1 21  4  6  o 211.6819 26.03337  162.2208       30.97809  127.3710       46.89967  189.1926       41.25956  183.6500 43.38985 239.7138 28.77963 -56.06383      52.06675 
1 1 1 21  4  7  o 102.5665 18.37424  41.87880       10.35738  13.25048       26.14397  47.20845       11.28036  81.33866 33.44113 123.7943 15.23617 -42.45569      36.74847 
1 1 1 21  4  8  o 73.55549 18.18191  12.62213       5.181091  19.51076       24.68155  12.30459       5.299160  85.06214 33.33265 62.04884 14.53485 23.01331       36.36382 
1 1 1 21  4  9  f 48.49302 16.72785  -5.000762      3.774924  8.654667       24.57543  -5.330744      3.820262  75.42577 31.81990 21.56028 10.33332 53.86549       33.45570 
1 1 1 21  4  10 o 241.2102 12.39636  192.4350       15.93753  157.7896       28.52417  208.1600       19.21702  221.7068 21.51234 260.7136 12.32469 -39.00679      24.79272 
1 1 1 21  4  11 o 156.3720 18.48349  84.40852       16.32666  62.40350       23.60370  104.5949       22.60730  132.3359 30.45536 180.4081 20.95301 -48.07216      36.96698 
1 1 1 21  4  12 o 55.78339 16.56231  0.1738161      7.134326  15.39705       17.87097  -2.712291      7.781275  74.03199 28.54152 37.53479 16.81139 36.49720       33.12463 
1 1 1 21  4  13 o 74.34856 14.61987  20.82470       5.500250  4.212374       18.13767  22.50709       5.772050  63.00350 26.98367 85.69361 11.26251 -22.69011      29.23974 
1 1 1 21  4  14 o 83.46905 16.23105  27.66651       6.273903  2.690239       24.74002  29.38312       6.485922  69.07779 30.51191 97.86031 11.08202 -28.78252      32.46210 
1 1 1 21  4  15 o 48.48381 14.79390  -0.1053393     4.536513  11.80283       15.62144  -1.202095      4.740821  66.82893 26.41379 30.13869 13.33225 36.69024       29.58779 
1 1 1 21  4  16 o 43.94392 12.34012  4.401192       4.337733  -2.757658      10.57406  5.849664       4.756366  43.63880 19.56768 44.24905 15.04062 -0.6102562     24.68024 
1 1 1 21  4  17 o 141.6212 12.17485  65.66189       9.165799  62.12855       17.11543  67.08269       10.85330  136.4064 20.98006 146.8360 12.35899 -10.42953      24.34969 
1 1 1 21  4  18 o 48.13760 14.92418  2.261445       5.392067  2.310792       16.87079  2.255831       5.690540  57.94722 25.40943 38.32800 15.66157 19.61922       29.84835 
1 1 1 21  4  19 o 150.1017 14.44800  81.70667       8.791398  67.32535       21.09750  84.72861       9.671051  134.2809 27.20288 165.9225 9.745902 -31.64168      28.89601 
1 1 1 21  4  20 o 82.08367 17.16846  21.24726       8.276219  36.49560       16.15596  15.82210       9.636685  97.08803 26.89769 67.07932 21.34333 30.00871       34.33691 
1 1 1 21  4  21 o 46.70287 14.02053  3.079197       6.841079  -10.93915      14.51867  7.079795       7.756055  43.71961 20.72480 49.68614 18.88872 -5.966530      28.04106 
1 1 1 21  4  22 o 152.2701 11.44618  72.86752       9.536650  90.89980       18.13432  65.97408       11.21229  161.6166 18.76156 142.9235 13.11730 18.69308       22.89235 
1 1 1 21  4  23 o 63.86967 15.57817  14.33936       6.074830  18.56917       14.65709  13.46206       6.675154  66.80090 25.82161 60.93844 17.43453 5.862461       31.15635 
1 1 1 21  4  24 o 49.35714 15.14172  5.855144       8.453243  0.2303663      13.65554  9.349698       10.76347  46.35934 21.34394 52.35495 21.48310 -5.995613      30.28345 
1 1 1 21  4  25 o 52.03033 15.49253  10.59192       8.309402  7.714918       12.35630  12.96716       11.22721  49.30701 21.68010 54.75366 22.13700 -5.446655      30.98505 
1 1 1 21  4  26 o 40.59432 11.63756  5.001747       4.981625  -8.272368      10.57538  8.787201       5.647448  34.07269 16.54064 47.11595 16.37492 -13.04326      23.27511 
1 1 1 21  5  0  o 101.8521 18.34528  37.82123       7.971036  22.14543       26.17865  39.42307       8.368395  89.84998 34.57104 113.8542 12.28986 -24.00424      36.69057 
1 1 1 21  5  1  o 280.3846 22.37655  268.1672       28.42248  248.5758       64.82695  272.8294       31.62402  264.0423 41.05214 296.7270 17.82024 -32.68475      44.75309 
1 1 1 21  5  2  o 134.3787 16.93471  47.52023       10.47458  78.82675       26.05501  41.48513       11.43973  152.7974 29.58109 115.9600 16.49534 36.83742       33.86942 
1 1 1 21  5  3  o 87.71601 11.10744  23.34854       5.826923  0.000000       0.000000  23.34854       5.826923  ?        ?        87.71601 11.10744 ?              ?        
1 1 1 21  5  4  o 116.9792 10.77588  41.51195       7.538898  0.000000       0.000000  41.51195       7.538898  ?        ?        116.9792 10.77588 ?              ?        
1 1 1 21  5  5  o 75.97633 18.21500  15.58594       6.456362  17.44279       23.55217  15.43507       6.713540  82.64915 32.50706 69.30352 16.44493 13.34563       36.43000 
1 1 1 21  5  6  f 56.29129 17.64652  1.838086       5.647467  7.037477       24.45008  1.545058       5.804426  74.48821 31.59846 38.09436 15.72055 36.39385       35.29303 
1 1 1 21  5  7  f 59.00302 17.55334  4.618032       4.313824  11.87164       24.06864  4.377288       4.384827  77.61868 32.01947 40.38735 14.39555 37.23133       35.10667 
1 1 1 21  5  8  o 107.4381 13.21618  33.41517       6.236542  42.75788       15.68726  31.66137       6.796739  112.9444 23.96590 101.9317 11.14923 11.01272       26.43236 
1 1 1 21  5  9  o 113.1756 15.96588  49.34425       7.875944  30.95353       19.03266  53.14420       8.651438  94.32051 29.99326 132.0307 10.95638 -37.71014      31.93177 
1 1 1 21  5  10 o 103.7220 14.64194  33.54699       6.131254  37.37124       17.14643  32.98631       6.565343  103.4116 27.31661 104.0325 10.55218 -0.6208649     29.28389 
1 1 1 21  5  11 o 109.4579 13.64620  35.52976       7.729103  46.49698       15.59530  31.95885       8.898875  117.5301 23.01055 101.3857 14.67614 16.14434       27.29239 
1 1 1 21  5  12 o 145.6266 10.03392  66.87012       8.071965  63.30978       14.24399  68.55439       9.796915  141.6021 16.81960 149.6511 10.94619 -8.049011      20.06784 
1 1 1 21  5  13 o 204.5827 11.81873  130.9435       13.57530  137.3599       23.84592  127.8668       16.51225  206.3206 19.32525 202.8448 13.61119 3.475845       23.63746 
1 1 1 21  5  14 o 124.0349 11.58873  46.03384       7.444360  54.67644       15.36040  43.38066       8.510658  129.5524 19.82489 118.5174 12.00701 11.03501       23.17746 
1 1 1 21  5  15 o 41.37732 12.19352  2.738895       4.031970  -0.2833007     10.19108  3.299744       4.390178  45.32894 19.81569 37.42570 14.21499 7.903240       24.38704 
1 1 1 21  5  16 o 126.0481 12.85907  56.86891       7.368247  43.48816       15.27944  60.92347       8.410827  111.1830 23.70270 140.9131 9.980237 -29.73018      25.71815 
1 1 1 21  5  17 o 49.04794 16.66960  -2.950408      5.176410  5.838732       24.91724  -3.346835      5.291861  69.04475 30.55292 29.05113 13.34247 39.99362       33.33920 
1 1 1 21  5  18 o 55.51939 14.96716  8.842382       5.466148  1.368109       16.68116  9.741487       5.785585  56.63720 25.03369 54.40158 16.41273 2.235615       29.93432 
1 1 1 21  5  19 f 65.41778 17.50767  10.36796       7.306513  23.58828       18.32375  7.868551       7.967309  78.95990 29.23864 51.87566 19.26594 27.08424       35.01535 
1 1 1 21  5  20 o 83.58989 16.46139  16.44523       6.239432  45.57570       18.04086  12.48747       6.649792  106.8460 27.92248 60.33377 17.44261 46.51225       32.92278 
1 1 1 21  5  21 o 152.4563 15.92614  84.75124       11.03395  83.31593       23.93860  85.13842       12.43349  141.8627 29.18893 163.0498 12.75048 -21.18707      31.85229 
1 1 1 21  5  22 o 39.68597 12.73540  -0.6920440     5.995509  -13.57979      13.92140  2.242621       6.643148  40.14646 19.36495 39.22548 16.54571 0.9209862      25.47080 
1 1 1 21  5  23 o 63.79383 15.75611  12.51968       6.163477  27.06108       14.05897  9.059923       6.857611  76.94800 25.86003 50.63966 18.00776 26.30834       31.51223 
1 1 1 21  5  24 o 56.16226 16.02948  13.24714       8.523482  8.564558       13.89546  16.07182       10.79233  51.96215 22.91365 60.36237 22.42190 -8.400219      32.05896 
1 1 1 21  5  25 o 59.73048 16.23833  12.45704       9.500571  36.13824       14.75071  -4.330894      12.41966  80.08944 26.47814 39.37152 18.80534 40.71792       32.47665 
1 1 1 21  5  26 o 39.04670 18.03660  1.422922       9.868248  1.422922       9.868248  0.000000       0.000000  39.04670 18.03660 ?        ?        ?              ?        
1 1 1 21  6  0  o 114.1174 19.39956  44.28733       11.36151  40.75601       25.20906  45.18746       12.72743  107.7498 34.54555 120.4850 17.66286 -12.73520      38.79912 
1 1 1 21  6  1  o 161.6674 19.20304  91.65829       15.04013  76.95096       29.97216  96.60808       17.38780  146.7379 34.69855 176.5968 16.46324 -29.85896      38.40609 
1 1 1 21  6  2  f 125.4849 11.98942  52.20836       7.850863  42.43336       13.78404  56.90199       9.551526  114.2790 20.93972 136.6909 11.68387 -22.41193      23.97884 
1 1 1 21  6  3  o 93.86264 12.56967  27.90006       6.736115  31.20049       10.41915  25.52985       8.829584  98.47882 18.36624 89.24646 17.16589 9.232361       25.13934 
1 1 1 21  6  4  o 185.7803 14.73544  107.0979       16.17431  93.12273       20.99717  127.4917       25.36468  171.4031 20.48310 200.1574 21.18904 -28.75432      29.47088 
1 1 1 21  6  5  o 59.52904 13.28001  11.51947       5.424041  5.700427       9.597418  14.25033       6.574724  52.63483 20.73539 66.42325 16.59752 -13.78842      26.56001 
1 1 1 21  6  6  o 117.1982 9.884007  43.09231       6.553048  39.72617       10.98542  44.95178       8.164808  112.9718 16.25925 121.4246 11.24328 -8.452827      19.76801 
1 1 1 21  6  7  o 148.2367 9.700600  69.87713       7.760071  62.35880       14.02983  73.19109       9.314618  141.2864 16.60373 155.1870 10.03606 -13.90060      19.40120 
1 1 1 21  6  8  o 302.6681 10.91668  283.0680       18.95264  292.1968       31.79475  278.0365       23.60478  304.7945 17.44223 300.5417 13.13255 4.252838       21.83335 
1 1 1 21  6  9  o 48.94151 12.73293  6.752416       4.375725  -1.593422      11.40792  8.192117       4.738135  47.11143 20.76879 50.77158 14.73662 -3.660152      25.46587 
1 1 1 21  6  10 o 90.81226 13.40837  28.25586       7.142583  17.81963       10.69376  36.66162       9.597252  73.13781 22.36823 108.4867 14.79190 -35.34888      26.81675 
1 1 1 21  6  11 o 179.2480 11.49088  95.69385       10.56196  112.4877       22.08252  90.71239       12.02684  186.6940 19.77752 171.8020 11.70515 14.89198       22.98175 
1 1 1 21  6  12 o 235.2393 12.05258  174.9530       16.06575  178.6705       27.52276  173.0317       19.78660  234.8945 19.59173 235.5841 14.04361 -0.6895905     24.10517 
1 1 1 21  6  13 o 180.1708 15.82460  103.8767       16.57811  90.30788       20.70357  128.1228       27.67557  165.6410 20.89927 194.7007 23.76746 -29.05966      31.64920 
1 1 1 21  6  14 o 138.6278 10.82133  60.08878       7.818747  62.18033       15.46836  59.37099       9.061579  138.3705 18.69195 138.8850 10.90943 -0.5145569     21.64265 
1 1 1 21  6  15 o 76.28934 13.51724  19.37589       4.619485  18.20268       13.11482  19.54207       4.935811  72.85090 24.97418 79.72778 10.35148 -6.876884      27.03448 
1 1 1 21  6  16 o 74.98865 16.64922  18.94996       5.159334  6.263002       26.55878  19.44751       5.259528  70.68221 31.39722 79.29508 11.09058 -8.612877      33.29845 
1 1 1 21  6  17 o 61.59575 15.17897  13.12566       7.056108  -3.557234      16.81690  16.69025       7.773472  53.20241 24.18642 69.98908 18.34725 -16.78667      30.35794 
1 1 1 21  6  18 o 45.99701 13.16014  3.894441       5.838923  -1.643871      9.432391  7.335187       7.434631  41.66339 18.59561 50.33063 18.62687 -8.667233      26.32028 
1 1 1 21  6  19 o 108.7932 13.55490  45.05675       7.173379  31.38869       13.81563  50.10159       8.393458  90.96461 24.74049 126.6219 11.08373 -35.65728      27.10979 
1 1 1 21  6  20 o 96.28110 13.16781  33.98267       6.763649  27.29938       12.01267  37.08483       8.184201  84.80990 23.07108 107.7523 12.69999 -22.94241      26.33561 
1 1 1 21  6  21 o 88.58073 15.42654  25.14235       5.730983  36.98420       17.25470  23.67401       6.075912  91.13037 28.50373 86.03110 11.80891 5.099274       30.85309 
1 1 1 21  6  22 o 117.8707 16.55450  47.77650       8.484219  69.20938       21.81224  43.95577       9.209443  120.5619 30.28968 115.1794 13.36941 5.382484       33.10900 
1 1 1 21  6  23 o 62.75883 14.01644  16.56760       5.875283  12.42491       11.73736  17.95264       6.786740  55.93039 22.62678 69.58727 16.54906 -13.65688      28.03289 
1 1 1 21  6  24 o 47.15211 14.08513  4.518709       7.619419  15.84101       10.76930  -6.829625      10.78168  58.24346 22.22974 36.06075 17.30325 22.18271       28.17027 
1 1 1 21  6  25 o 56.92079 16.01586  17.28402       8.170696  17.23668       11.25061  17.33684       11.88575  57.13166 22.46836 56.70992 22.82989 0.4217415      32.03172 
1 1 1 21  7  0  o 187.5052 10.74636  105.3910       11.73691  124.0998       19.42823  94.63910       14.72829  199.7284 16.26473 175.2820 14.04975 24.44641       21.49272 
1 1 1 21  7  1  o 101.4825 10.16581  31.97173       6.016956  30.81436       9.524465  32.74040       7.761983  99.57319 15.99381 103.3918 12.55279 -3.818619      20.33161 
1 1 1 21  7  2  o 185.7246 13.04015  111.0478       12.71042  103.0194       24.17842  114.1138       14.94158  178.6089 22.63490 192.8404 12.95544 -14.23146      26.08030 
1 1 1 21  7  3  o 71.67268 18.35904  16.78005       7.904483  16.78005       7.904483  0.000000       0.000000  71.67268 18.35904 ?        ?        ?              ?        
1 1 1 21  7  4  o 111.9398 14.19187  38.70369       9.501020  38.70369       9.501020  0.000000       0.000000  111.9398 14.19187 ?        ?        ?              ?        
1 1 1 21  7  5  o 101.7701 8.677910  30.74921       4.984490  34.82698       8.840714  28.84888       6.035193  106.1974 13.91962 97.34278 10.36671 8.854591       17.35582 
1 1 1 21  7  6  o 117.6406 9.521892  45.26780       6.184250  34.67480       10.20553  51.41467       7.774165  105.2893 16.20709 129.9919 9.999799 -24.70254      19.04378 
1 1 1 21  7  7  o 78.05725 11.20442  19.90774       4.519600  18.24377       8.875056  20.49035       5.251562  74.19080 19.67920 81.92370 10.71847 -7.732895      22.40884 
1 1 1 21  7  8  o 39.14914 11.35835  -4.172132      4.139649  9.054973       8.387643  -8.431554      4.759736  55.86219 19.91018 22.43608 10.93767 33.42611       22.71669 
1 1 1 21  7  9  o 128.5761 10.28504  52.91027       7.303638  47.60605       12.69529  55.53431       8.929302  122.5305 17.32416 134.6218 11.09062 -12.09129      20.57008 
1 1 1 21  7  10 o 65.08336 12.21658  17.15766       5.374604  -8.202151      14.01554  21.52983       5.819497  46.50716 21.48710 83.65956 11.63117 -37.15240      24.43316 
1 1 1 21  7  11 o 161.6940 10.74856  84.35542       9.637137  75.89578       16.60637  88.65118       11.83367  153.7807 18.05621 169.6072 11.66618 -15.82651      21.49713 
1 1 1 21  7  12 o 146.5874 10.74597  68.35995       8.542202  66.23219       15.62160  69.26758       10.20269  143.2690 18.23169 149.9057 11.38020 -6.636780      21.49194 
1 1 1 21  7  13 o 160.6719 12.41000  90.82130       10.42332  63.26101       18.01864  104.6822       12.77836  137.3469 21.93597 183.9968 11.61231 -46.64992      24.82000 
1 1 1 21  7  14 o 119.4126 20.56709  56.06876       8.508854  47.47112       34.44945  56.62735       8.780915  103.3235 39.68140 135.5017 10.83550 -32.17815      41.13419 
1 1 1 21  7  15 o 139.1809 21.55287  79.89348       10.54779  66.16502       36.57757  81.13863       11.01574  116.5802 41.57504 161.7816 11.38513 -45.20147      43.10575 
1 1 1 21  7  16 o 60.80570 13.66878  13.09762       5.845510  4.601048       11.18859  16.28752       6.855550  51.94435 21.66240 69.66705 16.67581 -17.72271      27.33756 
1 1 1 21  7  17 o 47.44896 13.47028  5.204276       5.428221  1.298272       11.12695  6.424207       6.218387  47.88216 20.82312 47.01575 17.09360 0.8664017      26.94055 
1 1 1 21  7  18 o 90.78997 12.93280  31.94229       6.735003  15.21459       10.84726  42.43668       8.591728  65.68743 22.70176 115.8925 12.39592 -50.20508      25.86559 
1 1 1 21  7  19 o 95.72093 14.04772  37.35635       7.161508  21.63207       13.54042  43.46326       8.438357  74.41826 25.37683 117.0236 12.05697 -42.60535      28.09545 
1 1 1 21  7  20 o 116.3621 13.87890  53.43653       8.223336  34.88891       14.18228  62.83069       10.09325  92.71778 25.00386 140.0065 12.05415 -47.28867      27.75780 
1 1 1 21  7  21 o 70.85061 15.87785  13.52674       5.465064  34.74803       15.66691  10.58677       5.831351  87.25952 27.13901 54.44170 16.48935 32.81782       31.75570 
1 1 1 21  7  22 o 56.20346 13.22631  12.74107       5.089840  6.667136       11.98955  14.07636       5.621542  49.90198 21.65820 62.50494 15.18762 -12.60295      26.45263 
1 1 1 21  7  23 o 63.99103 14.47392  19.98676       6.538432  5.891308       19.71612  21.72849       6.930636  51.49891 24.33452 76.48315 15.67827 -24.98425      28.94784 
1 1 1 21  7  24 o 48.25346 14.59609  8.057524       7.523672  2.360875       9.807918  16.20265       11.72779  40.54116 18.44605 55.96576 22.62580 -15.42459      29.19218 
1 1 1 21  8  0  o 97.35017 12.19961  31.11242       6.752404  35.82199       9.023979  25.12053       10.17863  107.6051 14.02229 87.09527 19.96740 20.50980       24.39922 
1 1 1 21  8  1  o 169.6515 13.76175  88.95388       13.96297  88.95388       13.96297  0.000000       0.000000  169.6515 13.76175 ?        ?        ?              ?        
1 1 1 21  8  2  o 78.80885 15.60573  19.98424       7.095167  19.98424       7.095167  0.000000       0.000000  78.80885 15.60573 ?        ?        ?              ?        
1 1 1 21  8  3  o 88.13452 11.63085  25.39149       5.887874  29.88671       7.992573  20.05721       8.706595  98.32584 13.59166 77.94321 18.87786 20.38264       23.26170 
1 1 1 21  8  4  o 138.0923 11.15459  59.89323       8.799803  58.88206       14.69732  60.45829       10.98675  136.2346 18.03867 139.9500 13.12653 -3.715424      22.30918 
1 1 1 21  8  5  o 131.3984 8.894386  53.59845       6.924453  49.41854       10.24849  57.10942       9.392694  126.3325 13.56432 136.4642 11.50867 -10.13165      17.78877 
1 1 1 21  8  6  o 143.1906 8.908083  63.42673       7.602760  58.23071       10.83431  68.46767       10.67139  137.1795 13.20583 149.2017 11.95917 -12.02220      17.81617 
1 1 1 21  8  7  o 162.8917 10.07000  82.08900       9.763475  94.07433       14.44234  72.00113       13.24988  173.9268 13.88432 151.8565 14.58922 22.07034       20.14001 
1 1 1 21  8  8  o 43.17987 10.71165  0.7376251      3.313157  12.50546       7.193690  -2.430605      3.732603  61.76691 18.22435 24.59283 11.26194 37.17407       21.42331 
1 1 1 21  8  9  o 132.2775 13.65504  60.91673       7.925300  51.11342       17.67019  63.38541       8.867204  120.6840 25.29106 143.8711 10.30545 -23.18705      27.31007 
1 1 1 21  8  10 o 156.3150 10.71907  80.91597       9.298417  64.27737       15.32657  90.60709       11.69698  141.1908 18.15066 171.4392 11.40821 -30.24841      21.43814 
1 1 1 21  8  11 o 161.9186 9.087368  83.09592       8.605270  65.87467       12.44116  98.89201       11.91525  144.7326 14.37303 179.1047 11.12372 -34.37213      18.17474 
1 1 1 21  8  12 o 44.83115 12.00240  0.9509701E-01  4.136404  13.06945       8.906231  -3.473222      4.670710  62.88359 20.56409 26.77871 12.38340 36.10487       24.00480 
1 1 1 21  8  13 o 74.64488 16.84213  7.775062       4.812034  43.27622       19.82999  5.553736       4.960296  105.6332 29.99032 43.65660 15.33658 61.97657       33.68427 
1 1 1 21  8  14 o 60.68217 17.01811  9.118879       4.599216  1.159867       27.36359  9.350260       4.665590  67.96140 30.87909 53.40294 14.31594 14.55846       34.03622 
1 1 1 21  8  15 o 181.8304 16.26970  109.2882       17.09977  92.96008       21.12813  140.2916       29.11365  164.8867 21.42541 198.7742 24.49009 -33.88751      32.53941 
1 1 1 21  8  16 o 50.22338 14.24117  4.487637       5.160153  11.15006       12.38143  3.087164       5.676648  60.94799 23.68417 39.49876 15.82098 21.44923       28.48233 
1 1 1 21  8  17 o 136.7355 14.60359  72.55814       9.484624  48.91720       17.69211  82.09263       11.23559  111.8898 26.79325 161.5812 11.62677 -49.69143      29.20719 
1 1 1 21  8  18 o 63.65563 14.46732  12.86298       5.320728  18.35485       11.92822  11.49883       5.944934  69.56186 23.81774 57.74940 16.42951 11.81246       28.93464 
1 1 1 21  8  19 o 163.7978 13.16456  94.24474       11.12427  92.95562       21.59125  94.71061       12.97961  156.4648 23.07358 171.1309 12.68198 -14.66614      26.32912 
1 1 1 21  8  20 o 138.3493 13.08777  73.21518       9.420546  51.56355       15.14949  86.86610       12.02912  113.5788 23.08933 163.1198 12.33050 -49.54102      26.17554 
1 1 1 21  8  21 o 78.83728 12.52207  26.94189       6.193371  11.84020       10.48101  35.04425       7.677082  55.16338 21.68883 102.5112 12.52214 -47.34781      25.04415 
1 1 1 21  8  22 o 47.85880 13.34484  7.778811       4.748119  9.591536       11.44535  7.401987       5.218350  50.65078 21.55720 45.06682 15.73614 5.583958       26.68968 
1 1 1 21  8  23 o 39.47427 13.06734  -2.010311      7.704777  -8.151875      10.27847  5.866935       11.64062  33.73462 16.36048 45.21392 20.38028 -11.47930      26.13467 
1 1 1 21  9  0  o 180.4797 14.53427  101.5961       15.68801  101.5961       15.68801  0.000000       0.000000  180.4797 14.53427 ?        ?        ?              ?        
1 1 1 21  9  1  o 68.34961 14.13854  15.02552       5.588770  15.02552       5.588770  0.000000       0.000000  68.34961 14.13854 ?        ?        ?              ?        
1 1 1 21  9  2  o 110.1013 8.142115  35.16503       5.208157  27.20619       6.549496  48.85361       8.589389  94.07057 11.64147 126.1321 11.38650 -32.06155      16.28423 
1 1 1 21  9  3  o 93.27129 10.11425  27.07034       5.316610  18.45780       7.080270  38.20491       8.050466  75.21476 16.21708 111.3278 12.09125 -36.11304      20.22850 
1 1 1 21  9  4  o 41.92205 10.82613  1.968966       4.375269  9.544833       5.908152  -7.231198      6.510783  54.54926 16.61450 29.29484 13.88448 25.25442       21.65226 
1 1 1 21  9  5  o 152.2028 11.67994  77.21031       9.584291  63.38089       16.80017  83.88277       11.66957  139.4558 20.14331 164.9497 11.82925 -25.49382      23.35988 
1 1 1 21  9  6  o 108.8805 10.35331  37.16665       6.739327  35.81087       9.426742  38.58401       9.638481  106.8103 14.75714 110.9507 14.52554 -4.140366      20.70663 
1 1 1 21  9  7  o 109.3101 10.37542  38.10478       6.425742  49.39861       9.312877  27.84226       8.877493  126.2818 12.33095 92.33842 16.68967 33.94341       20.75084 
1 1 1 21  9  8  o 310.1388 15.09848  323.8860       26.06844  305.1132       44.84465  333.4673       32.03750  297.0511 25.24255 323.2265 16.57316 -26.17548      30.19695 
1 1 1 21  9  9  o 81.05745 12.06704  21.73691       5.663808  20.61715       7.879617  22.93388       8.146728  78.79319 17.20363 83.32170 16.92599 -4.528511      24.13408 
1 1 1 21  9  10 f 111.4565 10.81393  38.61044       6.839763  53.55304       10.62275  28.02846       8.939377  130.6535 13.59470 92.25951 16.82108 38.39400       21.62787 
1 1 1 21  9  11 o 65.91457 15.39556  14.13789       6.768291  16.53961       11.67746  12.92289       8.305681  69.59516 23.56733 62.23397 19.81601 7.361191       30.79112 
1 1 1 21  9  12 o 58.02238 12.88744  12.38993       5.077420  -2.558320      13.02640  15.06783       5.513491  48.06967 21.62346 67.97510 14.02748 -19.90543      25.77488 
1 1 1 21  9  13 o 76.26673 15.22364  21.91562       7.591473  12.24651       13.14535  26.75401       9.298842  63.57506 24.48751 88.95840 18.09416 -25.38334      30.44728 
1 1 1 21  9  14 o 110.0615 13.17636  37.73592       7.445765  47.90408       15.02993  34.42886       8.571482  116.0409 22.46894 104.0822 13.76998 11.95872       26.35272 
1 1 1 21  9  15 o 147.9033 11.26003  63.75278       8.989950  90.93778       17.93921  54.63615       10.38857  164.7522 18.20648 131.0545 13.25432 33.69768       22.52005 
1 1 1 21  9  16 o 74.58105 14.94762  25.27528       7.429137  -35.15609      30.87828  28.98831       7.653966  54.14185 26.68933 95.02026 13.46865 -40.87841      29.89523 
1 1 1 21  9  17 o 100.1330 15.79048  33.03950       7.866164  46.74072       17.54138  29.59075       8.800656  105.9626 27.45662 94.30346 15.60419 11.65916       31.58095 
1 1 1 21  9  18 o 61.57425 16.68932  6.643373       6.543284  31.90931       17.35141  2.454711       7.064878  82.88007 28.70832 40.26844 17.02838 42.61163       33.37864 
1 1 1 21  9  19 o 35.72755 11.94959  -6.169172      5.408528  1.699665       11.24736  -8.536042      6.168545  45.32847 20.26331 26.12664 12.67159 19.20184       23.89918 
1 1 1 21  9  20 o 42.32882 11.49002  5.890224       4.102631  -7.307616      11.32578  7.883557       4.401560  37.59025 17.95553 47.06739 14.34159 -9.477142      22.98004 
1 1 1 21  9  21 o 59.55497 16.43149  17.09146       8.748196  11.28852       12.48412  22.69020       12.26249  52.34608 22.40207 66.76385 24.04418 -14.41778      32.86298 
1 1 1 21  9  22 o 63.50737 17.95965  26.32631       10.88437  22.01921       20.87253  27.93498       12.75605  56.58527 26.17086 70.42946 24.60248 -13.84418      35.91930 
1 1 1 21  10 0  o 179.3819 9.773446  101.2340       10.40394  91.83492       15.15706  109.6079       14.30653  170.8683 14.83226 187.8956 12.73126 -17.02727      19.54689 
1 1 1 21  10 1  o 60.48476 11.47179  11.18358       4.227326  7.910906       5.359153  16.57367       6.877685  50.07827 15.91461 70.89124 16.52675 -20.81297      22.94358 
1 1 1 21  10 2  o 42.02541 11.05658  4.443755       3.690578  3.710599       4.894261  5.410117       5.619004  39.49630 15.00711 44.55453 16.24126 -5.058235      22.11316 
1 1 1 21  10 3  o 58.01201 11.20950  9.968656       4.076108  6.014717       5.166301  16.48843       6.634084  45.21772 15.66487 70.80630 16.03818 -25.58857      22.41899 
1 1 1 21  10 4  o 134.5282 10.66158  56.96081       8.558763  62.42390       12.50007  52.13928       11.74319  140.6832 14.85676 128.3733 15.29555 12.30991       21.32316 
1 1 1 21  10 5  o 169.3841 10.44175  90.35726       10.54340  92.75047       15.62558  88.35692       14.28561  171.1334 15.26705 167.6348 14.24912 3.498581       20.88349 
1 1 1 21  10 6  o 85.07732 11.70513  23.76334       5.807788  20.31828       8.369225  26.96334       8.066067  77.72216 18.30677 92.43249 14.59120 -14.71033      23.41027 
1 1 1 21  10 7  o 195.2985 12.66752  127.6184       13.57800  112.3599       23.52496  135.2407       16.62704  182.8515 21.51216 207.7455 13.38249 -24.89403      25.33504 
1 1 1 21  10 8  o 42.17007 15.80161  4.579720       5.383114  4.579720       5.383114  0.000000       0.000000  42.17007 15.80161 ?        ?        ?              ?        
1 1 1 21  10 9  o 40.94452 11.66310  1.734290       4.723413  -3.319006      6.707721  6.704654       6.652452  33.42688 15.22669 48.46217 17.67087 -15.03529      23.32621 
1 1 1 21  10 10 o 57.98542 13.99373  10.83217       5.801991  11.56585       8.638352  10.22916       7.831382  59.50694 20.26932 56.46390 19.29904 3.043045       27.98746 
1 1 1 21  10 11 o 143.3497 14.98485  65.77543       12.84682  65.77543       12.84682  0.000000       0.000000  143.3497 14.98485 ?        ?        ?              ?        
1 1 1 21  10 12 o 68.49257 22.07003  16.55794       10.27929  16.55794       10.27929  0.000000       0.000000  68.49257 22.07003 ?        ?        ?              ?        
1 1 1 21  10 13 o 56.63280 15.93707  8.605783       8.213006  11.53989       11.07078  5.014416       12.24814  60.14359 22.63635 53.12202 22.44008 7.021568       31.87415 
1 1 1 21  10 14 o 58.00624 16.27083  9.352692       8.534732  14.09975       12.41323  5.096714       11.75363  63.93626 23.98794 52.07622 21.98949 11.86004       32.54165 
1 1 1 21  10 15 o 110.6991 16.49083  46.07058       10.54863  51.72486       15.69375  41.41074       14.24700  117.1451 23.22097 104.2530 23.42170 12.89216       32.98166 
1 1 1 21  10 16 o 74.72254 16.17097  19.02231       6.703724  28.73988       15.12936  16.64835       7.477867  81.56123 26.80868 67.88385 18.09132 13.67738       32.34194 
1 1 1 21  10 17 o 67.69200 15.86415  15.71544       5.975633  23.98306       15.45590  14.26241       6.479498  72.60853 26.85991 62.77547 16.88877 9.833061       31.72830 
1 1 1 21  10 18 o 49.94493 14.21030  8.382641       6.145559  0.4985283      14.74797  10.03934       6.760482  47.74504 22.05283 52.14481 17.92773 -4.399765      28.42060 
1 1 1 21  10 19 o 53.22688 16.24357  7.286897       9.421676  22.10205       15.40288  -1.570227      11.90954  64.70471 26.00997 41.74905 19.46524 22.95567       32.48714 
1 1 1 21  10 20 o 60.80768 17.74822  20.64016       10.22535  22.25431       18.80338  19.96238       12.18447  59.72560 26.47960 61.88976 23.63955 -2.164162      35.49645 
1 1 1 21  10 21 o 49.47303 16.41336  6.463019       10.05782  28.43351       21.09614  0.5954188E-04  11.44192  59.09155 26.95079 39.85450 18.74164 19.23705       32.82673 
1 1 1 21  11 0  o 59.09911 10.59515  11.63752       4.539886  19.08583       5.943286  1.202969       7.034521  78.20078 12.70777 39.99744 16.95706 38.20334       21.19031 
1 1 1 21  11 1  o 141.2202 9.071428  62.35263       7.654445  59.96854       10.89380  64.67741       10.75753  138.3928 13.16193 144.0475 12.48706 -5.654739      18.14286 
1 1 1 21  11 2  o 202.8315 9.972260  130.9676       11.94055  119.2684       17.81799  140.5044       16.08729  193.5241 15.39492 212.1389 12.67991 -18.61485      19.94452 
1 1 1 21  11 3  o 55.79469 11.43979  10.46491       4.122080  12.46972       5.349720  7.535351       6.466894  61.60107 14.72163 49.98832 17.51424 11.61275       22.87957 
1 1 1 21  11 4  o 45.67738 11.41733  5.559757       3.712774  4.246646       4.520673  8.280951       6.507771  39.77401 14.55720 51.58075 17.59288 -11.80674      22.83466 
1 1 1 21  11 5  o 90.32198 10.21152  26.20520       5.296713  26.45849       6.934661  25.85049       8.206238  91.98977 12.60490 88.65417 16.06913 3.335594       20.42304 
1 1 1 21  11 6  o 98.89158 14.12043  34.44052       7.584801  29.57513       13.45626  36.70618       9.182518  90.16815 24.37191 107.6150 14.26733 -17.44685      28.24087 
1 1 1 21  11 7  o 69.45175 11.51416  15.58785       5.038987  8.449960       6.862092  23.94115       7.423365  52.08270 18.05306 86.82082 14.29653 -34.73812      23.02832 
1 1 1 21  11 8  o 119.1208 11.65651  44.06783       8.101977  56.10219       13.37359  37.09006       10.18345  131.0690 17.06090 107.1727 15.88783 23.89626       23.31303 
1 1 1 21  11 9  f 35.15300 15.69141  -1.652230      6.718031  -1.652230      6.718031  0.000000       0.000000  35.15300 15.69141 ?        ?        ?              ?        
1 1 1 21  11 10 o 89.79704 16.59161  27.06039       8.582169  27.06039       8.582169  0.000000       0.000000  89.79704 16.59161 ?        ?        ?              ?        
1 1 1 21  11 11 f 88.45158 13.35105  25.84816       6.444481  23.29191       7.734024  31.65466       11.65629  83.15679 16.13315 93.74638 21.27731 -10.58958      26.70211 
1 1 1 21  11 12 o 37.86737 16.82861  -0.9405779     7.638544  -0.9405779     7.638544  0.000000       0.000000  37.86737 16.82861 ?        ?        ?              ?        
1 1 1 21  11 13 o 115.8787 13.30464  46.16128       9.156159  42.34919       12.10756  51.25369       13.99382  110.8177 18.26842 120.9398 19.34732 -10.12201      26.60929 
1 1 1 21  11 14 o 73.77763 15.20153  18.68778       8.047942  6.224521       10.56711  35.90168       12.41882  50.55473 21.06493 97.00052 21.92293 -46.44579      30.40306 
1 1 1 21  11 15 o 101.3893 15.24643  39.15057       9.337649  23.68439       12.48581  58.77864       14.06578  74.69154 24.34468 128.0871 18.36168 -53.39551      30.49286 
1 1 1 21  11 16 o 86.87315 13.91452  27.79836       8.456384  7.915655       11.17538  54.43486       12.93490  51.18642 21.51842 122.5599 17.64690 -71.37346      27.82904 
1 1 1 21  11 17 o 52.52550 15.90131  9.792512       8.852592  9.515430       13.63419  9.994464       11.63991  52.70782 22.98387 52.34318 21.98062 0.3646469      31.80261 
1 1 1 21  11 18 o 55.87161 15.84878  13.67789       7.531874  16.84030       14.53484  12.51696       8.806503  57.68733 24.41109 54.05589 20.21965 3.631447       31.69756 
1 1 1 21  11 19 o 40.90924 14.13093  -1.648678      8.280171  -18.13078      27.45870  -0.3115528E-05 8.684429  44.80825 22.55256 37.01022 17.03278 7.798035       28.26187 
1 1 1 21  12 0  o 95.42757 14.60668  23.07467       6.978244  52.98477       15.94293  15.98643       7.761191  122.5421 22.58603 68.31302 18.52814 54.22909       29.21336 
1 1 1 21  12 1  o 88.29666 15.21247  27.23257       6.921208  26.48292       15.43002  27.42139       7.743963  83.62888 27.04955 92.96443 13.92837 -9.335548      30.42495 
1 1 1 21  12 2  o 91.65104 9.545297  26.47571       5.220671  24.29165       7.157559  28.95859       7.631496  87.56406 13.66762 95.73802 13.32843 -8.173965      19.09059 
1 1 1 21  12 3  o 40.33105 10.52956  3.263594       3.543705  7.732176       5.454569  0.000000       4.661477  49.18746 16.09360 31.47464 13.58244 17.71281       21.05912 
1 1 1 21  12 4  o 81.75017 9.285120  21.10321       4.536366  22.23338       6.526587  20.04691       6.309690  83.90731 13.00589 79.59303 13.25521 4.314285       18.57024 
1 1 1 21  12 5  o 103.7813 10.14371  34.95319       6.187032  39.74478       8.477647  29.49283       9.049934  112.2708 12.62590 95.29184 15.87974 16.97897       20.28742 
1 1 1 21  12 6  o 43.99869 11.87446  4.967857       4.340819  4.109821       5.904794  5.976834       6.403135  41.79294 16.32390 46.20444 17.24940 -4.411507      23.74893 
1 1 1 21  12 7  o 93.22365 11.76521  29.56154       6.267700  25.21561       9.443046  32.98379       8.379660  84.95667 19.05485 101.4906 13.80556 -16.53396      23.53042 
1 1 1 21  12 8  o 73.94284 17.01126  18.79345       7.366270  18.79345       7.366270  0.000000       0.000000  73.94284 17.01126 ?        ?        ?              ?        
1 1 1 21  12 9  o 93.39131 14.52941  31.91183       7.507726  33.16847       9.018408  29.07469       13.55084  100.6743 14.97839 86.10838 24.90105 14.56588       29.05881 
1 1 1 21  12 10 o 43.26298 16.32417  5.268577       5.765462  5.268577       5.765462  0.000000       0.000000  43.26298 16.32417 ?        ?        ?              ?        
1 1 1 21  12 11 o 60.95074 14.42148  13.27189       5.668086  13.39846       6.433090  12.83261       11.98424  61.55013 16.94150 60.35134 23.34315 1.198788       28.84297 
1 1 1 21  12 12 o 67.04108 13.04023  13.43946       5.329625  7.565888       6.345205  27.51066       9.821095  47.97932 17.29403 86.10283 19.52197 -38.12350      26.08047 
1 1 1 21  12 13 o 41.01557 13.02793  -2.010887      7.195589  -13.60567      11.64567  5.149186       9.151492  35.53529 17.27525 46.49586 19.50573 -10.96057      26.05586 
1 1 1 21  12 14 o 44.82111 13.57942  4.240732       6.501794  2.699401       8.926667  5.982342       9.488919  42.52193 18.56829 47.12028 19.81973 -4.598343      27.15885 
1 1 1 21  12 15 o 60.11497 14.62890  14.81144       6.680772  8.985523       9.204319  21.29803       9.712204  49.87405 20.08595 70.35590 21.27378 -20.48185      29.25780 
1 1 1 21  12 16 o 40.52011 13.83448  -3.667971      8.249541  -6.089273      18.88138  -3.096709      9.171220  45.06685 21.92927 35.97337 16.87241 9.093483       27.66896 
1 1 1 21  12 17 o 64.68442 21.80542  20.49815       9.996256  0.000000       0.000000  20.49815       9.996256  ?        ?        64.68442 21.80542 ?              ?        
1 1 1 21  13 0  o 140.8433 10.31333  63.93009       8.597766  67.00291       13.24195  61.69059       11.30471  143.0630 15.47671 138.6237 13.63564 4.439301       20.62666 
1 1 1 21  13 1  o 60.43428 12.21512  12.60809       4.887320  7.620599       7.047668  17.22847       6.783336  49.84214 18.18605 71.02643 16.31270 -21.18429      24.43024 
1 1 1 21  13 2  o 48.42512 12.77178  6.528269       4.943954  9.328267       7.658374  4.527583       6.473620  53.56520 19.03203 43.28504 17.03687 10.28016       25.54355 
1 1 1 21  13 3  o 59.19252 12.25144  10.59639       4.480889  17.81941       7.932982  7.212176       5.430074  71.00389 18.49656 47.38115 16.07073 23.62275       24.50288 
1 1 1 21  13 4  o 39.17254 12.29302  0.2001283E-01  5.225839  -1.776073      10.16694  0.6649213      6.092224  42.21682 19.03636 36.12826 15.55925 6.088554       24.58604 
1 1 1 21  13 5  o 76.09910 17.28946  20.21959       7.689856  0.000000       0.000000  20.21959       7.689856  ?        ?        76.09910 17.28946 ?              ?        
1 1 1 21  13 6  o 62.45916 26.67525  11.40638       17.63563  11.40638       17.63563  0.000000       0.000000  62.45916 26.67525 ?        ?        ?              ?        
1 1 1 21  13 7  o 44.81427 14.11039  -0.6646658     8.083796  -25.26031      17.26540  6.241004       9.148514  40.52459 19.97289 49.10395 19.93730 -8.579361      28.22078 
1 1 1 21  13 8  o 78.50591 18.31680  24.45164       8.976928  31.02902       18.82860  22.51671       10.21234  80.68936 29.68201 76.32244 21.47089 4.366920       36.63360 
1 1 1 21  13 9  o 75.57793 18.37948  19.51389       8.937157  41.39348       18.50373  12.85682       10.20661  92.43913 29.59249 58.71674 21.80609 33.72239       36.75896 
1 1 1 21  13 10 o 73.17570 21.84808  21.75887       10.29149  0.000000       0.000000  21.75887       10.29149  ?        ?        73.17570 21.84808 ?              ?        
1 1 1 21  13 11 o 38.28584 13.30242  -10.21146      7.882709  -10.19427      17.88601  -10.21561      8.781544  45.21491 21.84431 31.35677 15.18695 13.85815       26.60483 
1 1 1 21  13 12 o 60.06674 15.35104  16.47708       8.646813  -6.940618      18.54444  22.98281       9.774390  46.24823 22.31884 73.88525 21.08286 -27.63702      30.70208 
1 1 1 21  13 13 o 55.95633 15.83965  8.614846       7.727085  28.37820       14.48479  0.7533077      9.135570  72.35001 26.12156 39.56266 17.92323 32.78735       31.67930 
1 1 1 21  13 14 o 50.82943 16.05499  4.015655       7.679555  29.03201       18.02671  -1.531064      8.488336  65.82233 27.47716 35.83654 16.61494 29.98579       32.10997 
1 1 1 21  13 15 o 50.83114 20.16025  11.66890       9.129393  0.000000       0.000000  11.66890       9.129393  ?        ?        50.83114 20.16025 ?              ?        
1 1 1 21  14 0  o 41.25462 12.40317  1.915719       5.085482  5.738589       8.801738  -0.4855890E-05 6.230747  47.49080 19.45008 35.01843 15.39641 12.47237       24.80635 
1 1 1 21  14 1  o 52.67752 12.08846  9.509064       4.666314  4.762873       6.737494  13.88454       6.469019  43.16204 17.25450 62.19300 16.93535 -19.03096      24.17693 
1 1 1 21  14 2  o 90.23412 15.01023  27.46000       8.100359  0.000000       0.000000  27.46000       8.100359  ?        ?        90.23412 15.01023 ?              ?        
1 1 1 21  14 3  o 44.34738 12.87377  4.725440       5.287268  4.680651       8.993410  4.749096       6.536123  46.02321 19.32348 42.67154 17.01583 3.351669       25.74753 
1 1 1 21  14 4  o 44.61916 18.04263  5.247965       7.459549  5.247965       7.459549  0.000000       0.000000  44.61916 18.04263 ?        ?        ?              ?        
1 1 1 21  14 5  o 46.92332 12.73103  6.958347       5.135626  3.766963       8.160455  9.051213       6.608388  43.26194 18.29807 50.58471 17.70584 -7.322769      25.46206 
1 1 1 21  14 6  o 46.78781 11.99984  6.766031       4.981039  -1.345265      7.957143  11.99251       6.387287  36.71448 16.67009 56.86114 17.26537 -20.14666      23.99969 
1 1 1 21  14 7  o 88.15930 10.53321  26.20001       5.185208  15.08622       6.752521  42.17048       8.094563  63.25860 17.33448 113.0600 11.97121 -49.80140      21.06642 
1 1 1 21  14 8  o 32.00777 10.37210  -1.723269      4.379173  0.1086404      5.273254  -5.794026      7.860755  31.94887 14.10058 32.06666 15.21498 -0.1177902     20.74421 
1 1 1 21  14 9  o 63.28656 13.04987  15.57921       5.003922  14.64521       6.044763  17.61283       8.919538  62.37083 16.09653 64.20229 20.54504 -1.831459      26.09974 
1 1 1 21  14 10 o 72.55128 13.37950  21.52692       5.869917  19.51245       8.062629  23.79893       8.562540  68.66726 18.99325 76.43530 18.84940 -7.768036      26.75899 
1 1 1 21  14 11 o 54.66434 12.60938  11.02541       5.625007  21.54102       8.160750  1.507442       7.763992  71.74649 18.79429 37.58219 16.81549 34.16430       25.21877 
1 1 1 21  14 12 o 38.27533 12.14795  2.227656       5.526020  2.195922       6.747301  2.292308       9.630605  36.39495 16.01130 40.15571 18.27372 -3.760761      24.29589 
1 1 1 21  15 0  o 50.95630 13.43326  10.25992       5.563022  3.620386       11.94151  12.10024       6.286891  45.92253 20.67621 55.99007 17.15531 -10.06754      26.86652 
1 1 1 21  15 1  o 38.03483 15.76613  3.405315       5.875767  0.000000       0.000000  3.405315       5.875767  ?        ?        38.03483 15.76613 ?              ?        
1 1 1 21  15 2  f 60.66636 19.31454  15.19456       7.890809  15.19456       7.890809  0.000000       0.000000  60.66636 19.31454 ?        ?        ?              ?        
1 1 1 21  15 3  o 41.26758 11.71181  4.906086       4.469771  7.190164       6.448149  2.793413       6.201486  45.12606 17.20644 37.40909 15.89354 7.716976       23.42363 
1 1 1 21  15 4  o 59.92062 12.87594  13.99408       5.103843  19.71471       7.900765  9.897129       6.686173  69.59023 18.61857 50.25100 17.79066 19.33922       25.75187 
1 1 1 21  15 5  f 42.97625 11.63683  6.200797       3.936729  7.318746       7.199973  5.724051       4.701791  45.25152 17.91742 40.70099 14.85361 4.550529       23.27367 
1 1 1 21  15 6  o 64.76201 12.11572  16.66869       4.719308  16.16766       6.164747  17.37798       7.334971  64.69115 16.01848 64.83287 18.18161 -0.1417236     24.23144 
1 1 1 21  15 7  o 39.51464 11.15287  5.040333       3.980624  5.891214       5.063685  3.663938       6.440264  40.82630 15.32021 38.20299 16.21227 2.623306       22.30575 
1 1 1 21  15 8  o 73.37800 11.76746  21.41455       5.033597  20.70732       6.853906  22.24264       7.416497  72.52008 16.21022 74.23592 17.06226 -1.715836      23.53491 
1 1 1 21  15 9  o 41.91566 11.22077  6.624444       3.960499  8.197831       5.225886  4.501359       6.070518  45.41821 15.75377 38.41312 15.98252 7.005096       22.44153 
1 1 1 22  0  0  o 158.4771 25.13295  93.40602       18.60290  78.69563       33.36977  100.0392       22.40795  139.9003 45.15146 177.0539 22.09085 -0.000000      0.000000 
1 1 1 22  0  1  o 94.96289 23.43215  33.79002       9.134847  38.20698       27.05493  33.22169       9.704759  89.54354 43.33296 100.3822 17.84706 -0.000000      0.000000 
1 1 1 22  0  2  o 108.7978 42.83706  51.64400       26.75931  51.64400       26.75931  0.000000       0.000000  108.7978 42.83706 108.7978 42.83706 -0.000000      0.000000 
1 1 1 22  0  3  o 243.9740 36.36430  199.9821       49.58887  199.9821       49.58887  0.000000       0.000000  243.9740 36.36430 243.9740 36.36430 -0.000000      0.000000 
1 1 1 22  0  4  o 167.0145 39.06722  101.0193       33.91761  101.0193       33.91761  0.000000       0.000000  167.0145 39.06722 167.0145 39.06722 -0.000000      0.000000 
1 1 1 22  0  5  o 164.3305 23.13484  87.57803       21.44135  0.000000       0.000000  87.57803       21.44135  164.3305 23.13484 164.3305 23.13484 -0.000000      0.000000 
1 1 1 22  0  6  o 125.1778 23.52300  52.77129       15.79194  0.000000       0.000000  52.77129       15.79194  125.1778 23.52300 125.1778 23.52300 -0.000000      0.000000 
1 1 1 22  0  7  o 157.6054 24.31711  81.80090       21.29709  0.000000       0.000000  81.80090       21.29709  157.6054 24.31711 157.6054 24.31711 -0.000000      0.000000 
1 1 1 22  0  8  f 50.47121 21.08057  9.677827       10.53117  10.58720       17.79344  9.187531       13.06526  53.10556 31.69872 47.83686 27.79842 -0.000000      0.000000 
1 1 1 22  0  9  o 41.89188 18.84837  0.3858303E-01  10.96359  9.225578       15.15956  -10.03586      15.87487  49.42225 29.37344 34.36151 23.62723 -0.000000      0.000000 
1 1 1 22  0  10 o 86.35074 22.08864  32.47063       12.22361  46.45848       16.79468  16.71413       17.82487  112.5919 28.85327 60.10960 33.45325 -0.000000      0.000000 
1 1 1 22  0  11 o 155.5758 18.50126  83.62694       14.80026  103.5460       20.60818  62.41018       21.26890  180.2267 19.71981 130.9249 31.31000 -0.000000      0.000000 
1 1 1 22  0  12 o 45.28480 19.84434  -2.452885      11.00763  -14.03038      13.77878  17.97049       18.30068  29.11560 20.46402 61.45399 34.00611 -0.000000      0.000000 
1 1 1 22  0  13 o 161.6607 15.86450  75.67738       12.63575  66.29150       14.34846  108.1026       26.66914  143.9630 17.33035 179.3584 26.57797 -0.000000      0.000000 
1 1 1 22  0  14 o 96.38672 22.24644  38.39875       11.68146  45.38396       16.23712  30.90449       16.81836  110.6004 28.39908 82.17307 34.25066 -0.000000      0.000000 
1 1 1 22  0  15 o 52.81199 21.49103  8.938997       10.80905  1.756430       13.38051  22.43007       18.33817  38.94964 25.05254 66.67434 34.92602 -0.000000      0.000000 
1 1 1 22  0  16 o 31.21454 20.31037  0.000000       9.142412  0.000000       9.142412  0.000000       0.000000  31.21454 20.31037 31.21454 20.31037 -0.000000      0.000000 
1 1 1 22  0  17 o 57.40150 21.85862  16.42857       10.90820  20.05528       12.72925  6.403271       21.16384  64.75848 29.87430 50.04451 31.91745 -0.000000      0.000000 
1 1 1 22  0  18 o 66.01748 38.77244  22.79829       25.86283  0.000000       0.000000  22.79829       25.86283  66.01748 38.77244 66.01748 38.77244 -0.000000      0.000000 
1 1 1 22  0  19 o 93.72441 25.01176  43.20399       13.56278  45.95076       15.40539  33.73801       28.59857  111.4666 26.63558 75.98219 42.34264 -0.000000      0.000000 
1 1 1 22  0  20 o 60.57389 26.41848  17.11304       9.940773  17.11304       9.940773  0.000000       0.000000  60.57389 26.41848 60.57389 26.41848 -0.000000      0.000000 
1 1 1 22  0  21 o 67.00804 30.22609  22.18784       12.99999  22.18784       12.99999  0.000000       0.000000  67.00804 30.22609 67.00804 30.22609 -0.000000      0.000000 
1 1 1 22  0  22 o 70.09786 40.13757  32.16565       26.61907  0.000000       0.000000  32.16565       26.61907  70.09786 40.13757 70.09786 40.13757 -0.000000      0.000000 
1 1 1 22  0  23 o 57.39058 33.66637  20.12533       19.45860  0.000000       0.000000  20.12533       19.45860  57.39058 33.66637 57.39058 33.66637 -0.000000      0.000000 
1 1 1 22  0  24 o 38.47388 19.12340  -1.045553      9.102977  -1.871939      9.559133  6.998512       29.82393  28.56037 19.27156 48.38739 33.03671 -0.000000      0.000000 
1 1 1 22  0  25 f 35.71752 16.63724  3.820816       8.307240  6.701829       8.878134  -16.44410      23.54623  36.70222 22.14691 34.73282 24.83354 -0.000000      0.000000 
1 1 1 22  0  26 o 41.19569 20.29269  -3.051144      7.717533  -6.845800      8.050395  40.01053       27.11917  21.82755 15.40231 60.56382 37.54919 -0.000000      0.000000 
1 1 1 22  1  0  o 153.1279 16.83413  70.86443       13.02823  66.88855       14.94226  83.46974       26.60582  147.5231 16.93596 158.7327 29.09854 -11.20955      33.66826 
1 1 1 22  1  1  o 309.2692 15.99011  270.5188       28.06600  200.0846       34.00419  421.0430       49.71004  252.4578 22.52150 366.0806 22.70498 -113.6227      31.98021 
1 1 1 22  1  2  o 171.8530 25.25152  112.0342       24.83096  64.57349       40.55899  140.4877       31.40421  133.4501 43.89581 210.2560 24.97429 -76.80588      50.50304 
1 1 1 22  1  3  o 79.19693 33.21601  8.485194       26.52685  8.485194       26.52685  0.000000       0.000000  79.19693 33.21601 ?        ?        ?              ?        
1 1 1 22  1  4  o 311.0111 28.83576  366.3843       42.84049  279.6884       80.88074  400.1923       50.50748  266.9016 52.54008 355.1205 23.78119 -88.21893      57.67152 
1 1 1 22  1  5  o 165.9687 19.99356  95.91801       18.34306  66.36643       27.88499  118.4595       24.35406  137.7059 34.05021 194.2314 20.96552 -56.52547      39.98712 
1 1 1 22  1  6  o 151.0989 17.22903  73.83719       14.55719  74.61830       24.15562  73.39172       18.24183  149.1612 28.10903 153.0367 19.93089 -3.875458      34.45806 
1 1 1 22  1  7  o 190.3347 20.29333  122.5998       22.00690  107.8189       33.20988  134.1719       29.38487  176.3119 32.69885 204.3575 24.04291 -28.04559      40.58665 
1 1 1 22  1  8  o 146.6359 12.18346  62.43771       10.28187  85.10296       17.74194  50.97638       12.61648  165.0726 17.97131 128.1991 16.45534 36.87352       24.36691 
1 1 1 22  1  9  o 113.8143 17.77735  43.60107       9.593733  41.57492       22.50076  44.05126       10.60612  108.1801 32.30655 119.4486 14.84666 -11.26859      35.55470 
1 1 1 22  1  10 o 89.79758 15.15726  29.31548       8.076944  16.20246       14.54452  35.16250       9.712150  73.09324 26.20057 106.5019 15.24796 -33.40868      30.31451 
1 1 1 22  1  11 o 62.83751 16.17980  11.24168       7.417832  9.997485       13.99671  11.72762       8.747272  64.26733 25.12407 61.40768 20.39424 2.859650       32.35961 
1 1 1 22  1  12 o 82.26814 16.23359  21.54508       7.853042  27.42562       14.02168  18.85751       9.479208  89.25258 25.17633 75.28369 20.50048 13.96889       32.46717 
1 1 1 22  1  13 o 149.7377 11.94360  70.30196       10.49524  73.36069       16.64197  68.28214       13.52359  151.7137 18.34145 147.7617 15.30325 3.951950       23.88720 
1 1 1 22  1  14 o 55.13566 15.04107  1.893736       7.740539  17.26849       12.41793  -7.876147      9.898966  72.27032 24.30388 38.00100 17.72729 34.26932       30.08214 
1 1 1 22  1  15 o 94.17890 15.08085  27.44034       8.663562  15.76722       11.01728  46.35423       14.02398  68.99322 22.88682 119.3646 19.64489 -50.37137      30.16170 
1 1 1 22  1  16 o 62.54410 16.38778  11.70409       8.017763  10.49961       13.16717  12.41386       10.10773  62.50607 24.38678 62.58213 21.89798 -0.7605743E-01 32.77555 
1 1 1 22  1  17 o 55.39109 17.33249  0.9439424      9.129293  5.954062       20.71518  -0.2636751     10.17020  65.65511 28.48190 45.12708 19.75962 20.52803       34.66499 
1 1 1 22  1  18 o 104.3719 14.86580  38.40773       8.966722  29.50714       13.54149  45.35758       11.96589  90.27379 24.46931 118.4700 16.88848 -28.19617      29.73160 
1 1 1 22  1  19 o 57.68743 16.65732  7.591765       9.141069  9.643715       12.40926  5.157321       13.51644  59.60474 23.54721 55.77011 23.56680 3.834625       33.31464 
1 1 1 22  1  20 o 44.09433 14.40255  -6.335430      8.972289  -10.32029      12.98226  -2.691633      12.41426  41.86866 19.77246 46.32000 20.94716 -4.451336      28.80510 
1 1 1 22  1  21 o 34.93511 16.99605  -16.08811      11.32776  -16.08811      11.32776  0.000000       0.000000  34.93511 16.99605 ?        ?        ?              ?        
1 1 1 22  1  22 o 59.34687 22.40495  12.08559       10.86444  12.08559       10.86444  0.000000       0.000000  59.34687 22.40495 ?        ?        ?              ?        
1 1 1 22  1  23 o 60.86755 19.58435  6.233584       8.244192  34.34224       32.40160  4.287910       8.524748  76.69350 34.33089 45.04161 18.85675 31.65189       39.16870 
1 1 1 22  1  24 o 48.07521 15.05302  4.934536       8.002907  -27.76759      24.95212  8.684267       8.449278  45.99182 22.89934 50.15859 19.54467 -4.166771      30.10604 
1 1 1 22  1  25 o 42.61454 13.05328  3.357516       6.017474  8.197780       9.680276  0.3092937      7.682039  48.40755 20.16522 36.82152 16.58062 11.58603       26.10657 
1 1 1 22  1  26 o 29.41533 10.05327  -6.982096      5.306728  -7.798022      8.210917  -6.396796      6.954333  30.26956 14.66641 28.56111 13.75389 1.708450       20.10655 
1 1 1 22  2  0  o 222.6609 14.53693  153.6137       19.21300  146.7567       25.43661  162.7226       29.31732  217.3442 19.56883 227.9776 21.50234 -10.63347      29.07387 
1 1 1 22  2  1  o 74.69101 18.02541  14.06087       9.016486  9.544887       10.64715  25.51065       16.95337  60.57384 22.31462 88.80818 28.31464 -28.23434      36.05082 
1 1 1 22  2  2  o 209.7678 25.23634  185.7460       25.12841  84.55032       46.79966  226.7390       29.78629  148.9579 46.99660 270.5778 18.40679 -121.6199      50.47268 
1 1 1 22  2  3  o 139.4929 20.92717  55.61460       9.991247  77.48059       35.66460  53.75239       10.40801  146.1453 39.75123 132.8405 13.10059 13.30476       41.85434 
1 1 1 22  2  4  o 185.0083 16.59052  105.5419       18.35682  0.000000       0.000000  105.5419       18.35682  ?        ?        185.0083 16.59052 ?              ?        
1 1 1 22  2  5  o 153.7485 17.69300  77.38734       14.77932  75.19377       25.61244  78.48234       18.09599  148.8905 29.80315 158.6065 19.07723 -9.715927      35.38599 
1 1 1 22  2  6  o 227.5812 20.96754  171.4518       28.30626  176.4334       43.00734  167.6445       37.59797  229.1259 31.38500 226.0365 27.81246 3.089340       41.93508 
1 1 1 22  2  7  o 77.50208 18.84234  16.27487       7.007143  18.08646       25.09681  16.12171       7.297346  84.34371 33.43413 70.66044 17.38660 13.68327       37.68467 
1 1 1 22  2  8  o 252.1572 16.72384  211.1974       23.24973  187.0629       40.08858  223.4294       28.53968  236.9697 28.28666 267.3448 17.84971 -30.37511      33.44768 
1 1 1 22  2  9  o 75.95395 16.51613  10.27184       6.085178  36.46608       17.67196  6.748172       6.481560  102.6243 28.01007 49.28361 17.50902 53.34069       33.03226 
1 1 1 22  2  10 o 295.9634 18.75612  305.7451       29.96162  249.3244       51.71204  334.2566       36.76056  266.8980 32.39664 325.0287 18.91098 -58.13071      37.51224 
1 1 1 22  2  11 o 318.4363 18.83428  319.6536       34.23835  416.0133       60.31359  273.8371       41.58902  348.4832 28.93924 288.3894 24.11310 60.09375       37.66857 
1 1 1 22  2  12 o 69.03897 14.22312  17.73726       6.914818  -1.536325      14.69424  23.21928       7.836755  53.19074 23.50369 84.88719 16.02388 -31.69645      28.44623 
1 1 1 22  2  13 o 167.9982 11.05899  85.55117       10.43120  97.42136       18.68312  80.17510       12.57340  174.9859 17.85254 161.0106 13.05726 13.97530       22.11799 
1 1 1 22  2  14 o 172.2970 13.70869  96.17937       13.98805  112.2366       20.00765  80.82637       19.56400  187.3841 17.85324 157.2099 20.80804 30.17416       27.41738 
1 1 1 22  2  15 o 207.2946 11.88406  136.9170       14.52259  137.1055       22.45921  136.7816       19.03823  206.3098 18.20238 208.2794 15.28389 -1.969574      23.76813 
1 1 1 22  2  16 o 113.8590 20.18730  42.06387       9.569141  55.93051       29.62822  40.44895       10.11101  114.5371 37.50976 113.1810 14.93739 1.356033       40.37459 
1 1 1 22  2  17 o 80.80891 16.00273  22.87767       7.679191  22.34881       13.96716  23.10680       9.193396  79.05224 25.74752 82.56557 19.01092 -3.513336      32.00546 
1 1 1 22  2  18 o 64.09676 14.00666  14.36256       6.085545  8.893949       10.28191  17.31120       7.549985  56.59362 21.69200 71.59990 17.72578 -15.00628      28.01332 
1 1 1 22  2  19 f 54.72107 14.33523  9.009327       6.603343  -6.060187      14.32770  13.07352       7.440699  47.36976 21.82908 62.07239 18.58727 -14.70263      28.67046 
1 1 1 22  2  20 o 47.29149 15.37440  -5.148645      9.950332  -7.100964      13.62842  -2.919784      14.56168  45.03986 20.94032 49.54311 22.51648 -4.503246      30.74880 
1 1 1 22  2  21 o 76.38957 25.08352  22.59317       13.24607  22.59317       13.24607  0.000000       0.000000  76.38957 25.08352 ?        ?        ?              ?        
1 1 1 22  2  22 o 45.24424 14.11696  1.353722       6.899747  2.496709       12.68429  0.8733955      8.222686  49.65881 21.89540 40.82968 17.82543 8.829124       28.23392 
1 1 1 22  2  23 o 65.52535 20.09001  14.55944       11.02850  27.63623       31.33128  12.71007       11.78257  72.30949 32.92692 58.74121 23.02719 13.56827       40.18002 
1 1 1 22  2  24 o 46.12779 15.62276  -1.663486      9.970599  -41.04238      32.76781  2.354475       10.46691  48.20451 24.30910 44.05107 19.63035 4.153439       31.24553 
1 1 1 22  2  25 o 40.82616 12.67330  2.893740       6.080781  -1.861153      9.995165  5.687696       7.661774  38.35000 17.86433 43.30231 17.98099 -4.952316      25.34660 
1 1 1 22  2  26 o 42.14119 12.55663  5.124572       5.827188  -1.615225      9.112462  9.787437       7.579469  36.07681 16.88813 48.20557 18.58675 -12.12877      25.11327 
1 1 1 22  3  0  o 121.1862 17.32743  45.36181       12.55838  45.36181       12.55838  0.000000       0.000000  121.1862 17.32743 ?        ?        ?              ?        
1 1 1 22  3  1  o 177.7099 9.915942  93.55174       9.727504  104.2434       17.94098  89.09995       11.57688  184.0136 16.30234 171.4062 11.29324 12.60735       19.83188 
1 1 1 22  3  2  o 96.08330 14.19276  28.23728       8.155697  0.000000       0.000000  28.23728       8.155697  ?        ?        96.08330 14.19276 ?              ?        
1 1 1 22  3  3  o 114.2872 12.28342  39.74778       8.395821  0.000000       0.000000  39.74778       8.395821  ?        ?        114.2872 12.28342 ?              ?        
1 1 1 22  3  4  o 158.9336 16.52888  72.73748       10.71754  94.86958       29.34834  69.33178       11.51265  167.0868 30.49300 150.7804 12.76686 16.30637       33.05777 
1 1 1 22  3  5  o 162.7795 22.64934  97.77976       19.97293  71.28836       34.52486  111.1054       24.48634  138.4265 39.66457 187.1324 21.87905 -48.70592      45.29869 
1 1 1 22  3  6  o 101.3394 17.13438  38.24134       9.363517  22.26888       20.15708  42.63635       10.57357  85.03978 30.79747 117.6391 15.02878 -32.59930      34.26877 
1 1 1 22  3  7  o 58.71457 15.93102  8.642941       4.863009  -2.295663      21.18789  9.251216       4.996391  63.48796 28.12997 53.94117 14.96311 9.546787       31.86205 
1 1 1 22  3  8  o 166.4193 11.91371  82.70427       10.23906  93.87260       21.05205  79.24375       11.71848  171.8346 20.48507 161.0039 12.16994 10.83067       23.82741 
1 1 1 22  3  9  o 94.89532 16.36505  34.66724       7.882604  17.67012       19.70829  37.90408       8.600478  78.68274 30.06229 111.1079 12.94289 -32.42518      32.73011 
1 1 1 22  3  10 o 93.61015 16.49000  25.93038       6.495899  33.23825       19.63012  25.03172       6.883724  96.96830 30.41439 90.25200 12.75323 6.716301       32.98000 
1 1 1 22  3  11 o 82.17412 15.59758  21.08556       6.160754  23.99646       16.11828  20.58753       6.666973  83.96349 27.67449 80.38474 14.39654 3.578743       31.19515 
1 1 1 22  3  12 o 74.38186 15.85317  18.61687       5.970039  12.35001       18.33222  19.36034       6.314244  70.85758 28.41362 77.90614 14.06977 -7.048553      31.70635 
1 1 1 22  3  13 o 91.30066 18.40649  29.59068       10.21268  27.35243       18.13886  30.62952       12.35747  87.80397 29.37428 94.79735 22.18889 -6.993378      36.81298 
1 1 1 22  3  14 o 169.8125 12.04914  71.37435       10.35641  137.4201       23.81162  55.96612       11.50119  205.8922 19.33761 133.7328 14.37999 72.15938       24.09829 
1 1 1 22  3  15 o 161.9836 22.82977  102.0202       20.08737  89.92296       35.22472  107.8502       24.45321  144.9970 39.53299 178.9701 22.84594 -33.97307      45.65955 
1 1 1 22  3  16 o 47.49200 14.37961  0.3289000      4.701472  10.77809       14.32206  -0.9330941     4.977290  63.74997 25.26141 31.23404 13.74605 32.51593       28.75921 
1 1 1 22  3  17 o 92.16422 13.93246  29.81387       6.454256  25.97125       13.52641  30.94669       7.344256  84.67101 24.99230 99.65743 12.32230 -14.98643      27.86493 
1 1 1 22  3  18 o 131.1480 16.19272  59.94479       9.958498  59.59067       21.50432  60.04146       11.23591  124.3455 29.38272 137.9505 13.61880 -13.60495      32.38543 
1 1 1 22  3  19 o 54.18230 14.04464  9.331919       5.989757  -7.610336      15.32619  12.38616       6.507296  47.82367 22.22520 60.54093 17.17698 -12.71725      28.08929 
1 1 1 22  3  20 o 77.39447 16.90387  22.28644       8.554654  23.31081       13.04825  21.51418       11.32926  78.43986 24.82261 76.34908 22.95215 2.090782       33.80774 
1 1 1 22  3  21 f 60.76106 16.44460  9.327362       8.890228  22.19889       13.71405  -0.2483261E-02 11.67583  75.03544 25.53925 46.48669 20.72310 28.54875       32.88921 
1 1 1 22  3  22 o 96.61688 18.57030  39.15283       11.18176  31.53084       15.46636  47.49948       16.18490  85.23293 27.03060 108.0008 25.47098 -22.76791      37.14060 
1 1 1 22  3  23 o 51.91870 15.98744  3.886221       9.609240  -4.931823      12.90991  14.84080       14.38915  42.63812 20.00470 61.19928 24.94404 -18.56115      31.97488 
1 1 1 22  3  24 o 69.64906 18.20895  22.63365       8.810770  28.91394       23.83343  21.63950       9.482524  67.44739 29.86183 71.85072 20.84550 -4.403336      36.41790 
1 1 1 22  3  25 o 41.44399 14.63101  -5.233576      7.714969  4.306257       25.17395  -6.222450      8.104967  51.38647 25.07374 31.50151 15.08554 19.88496       29.26202 
1 1 1 22  3  26 o 71.36763 15.34567  29.98029       7.827624  22.47235       24.86997  30.80583       8.246746  54.21727 26.08386 88.51799 16.17375 -34.30072      30.69133 
1 1 1 22  4  0  o 221.1166 15.41599  150.4214       20.38633  0.000000       0.000000  150.4214       20.38633  ?        ?        221.1166 15.41599 ?              ?        
1 1 1 22  4  1  o 438.7818 25.00717  619.9008       65.62350  0.000000       0.000000  619.9008       65.62350  ?        ?        438.7818 25.00717 ?              ?        
1 1 1 22  4  2  o 149.8641 12.10483  68.39191       10.84932  0.000000       0.000000  68.39191       10.84932  ?        ?        149.8641 12.10483 ?              ?        
1 1 1 22  4  3  o 91.06253 12.13310  25.26712       6.607812  0.000000       0.000000  25.26712       6.607812  ?        ?        91.06253 12.13310 ?              ?        
1 1 1 22  4  4  o 66.64011 18.33417  9.511690       5.935553  10.86917       25.09985  9.431281       6.108818  78.29313 32.53070 54.98710 16.92104 23.30603       36.66835 
1 1 1 22  4  5  o 128.3731 17.21209  58.53957       12.42842  34.38842       18.96418  76.72176       16.45463  99.88913 29.62028 156.8571 17.54033 -56.96794      34.42418 
1 1 1 22  4  6  o 45.17680 14.60961  -0.7930510     4.841489  -1.574069      17.36380  -0.7272127     5.041425  58.24407 25.65255 32.10954 13.98962 26.13454       29.21922 
1 1 1 22  4  7  o 233.7382 17.58731  176.5664       22.94286  185.2680       40.60383  172.4852       27.80743  234.3014 28.97649 233.1750 19.94033 1.126404       35.17462 
1 1 1 22  4  8  o 127.3385 17.37485  60.54112       9.578913  43.73904       22.91022  64.10058       10.54484  109.9905 32.54290 144.6866 12.18612 -34.69601      34.74970 
1 1 1 22  4  9  o 52.91921 15.44591  4.666086       4.805483  5.658748       17.34481  4.583555       5.001264  63.86382 26.82585 41.97461 15.31920 21.88922       30.89182 
1 1 1 22  4  10 o 185.5327 18.81626  130.5849       16.87988  84.59525       30.25352  151.3732       20.34023  150.7844 34.31951 220.2810 15.43948 -69.49663      37.63251 
1 1 1 22  4  11 o 65.72810 13.31146  17.06852       5.607094  -17.51092      19.02655  20.35727       5.867676  50.08214 23.73630 81.37405 12.05685 -31.29192      26.62291 
1 1 1 22  4  12 o 91.30608 17.60275  22.17809       8.280360  44.79929       19.18469  16.99923       9.179401  111.2984 28.65153 71.31372 20.45771 39.98472       35.20551 
1 1 1 22  4  13 o 67.12830 15.43556  13.79597       4.802530  10.07317       18.37585  14.06889       4.975456  67.93826 27.99618 66.31833 13.00924 1.619934       30.87113 
1 1 1 22  4  14 o 135.9967 15.83955  42.74257       7.034954  92.88168       27.29800  39.17572       7.280884  159.0759 29.78802 112.9175 10.78144 46.15843       31.67910 
1 1 1 22  4  15 o 135.6856 14.02906  51.47182       9.402173  78.72586       21.74691  45.20626       10.42707  151.5884 23.98751 119.7828 14.55532 31.80569       28.05812 
1 1 1 22  4  16 o 111.1616 12.67150  29.82959       6.521566  59.86080       17.23187  24.80908       7.045636  133.3210 21.61164 89.00215 13.23651 44.31882       25.34301 
1 1 1 22  4  17 o 132.4336 17.00758  69.49299       8.949119  50.01530       22.77038  73.05113       9.732256  111.0281 32.32860 153.8391 10.57792 -42.81106      34.01516 
1 1 1 22  4  18 o 110.3969 16.17864  44.17905       10.53202  29.86933       15.12939  57.63342       14.67026  88.90661 26.47776 131.8872 18.59897 -42.98057      32.35728 
1 1 1 22  4  19 o 110.9985 18.51898  52.69542       13.39903  23.73129       22.16537  69.37456       16.82022  78.98485 31.38575 143.0121 19.66584 -64.02727      37.03796 
1 1 1 22  4  20 o 54.16969 13.80166  9.550681       6.355859  -6.687551      13.62487  14.06717       7.185605  44.83083 20.87458 63.50854 18.06087 -18.67771      27.60332 
1 1 1 22  4  21 f 102.7805 13.60622  35.85421       7.685165  42.32368       13.70051  32.88397       9.283211  106.1993 22.28170 99.36162 15.62188 6.837730       27.21244 
1 1 1 22  4  22 o 87.44862 25.75665  32.90750       14.38011  32.90750       14.38011  0.000000       0.000000  87.44862 25.75665 ?        ?        ?              ?        
1 1 1 22  4  23 o 54.76359 16.04483  10.25647       8.610147  14.31942       12.82056  6.918354       11.62083  59.24250 23.75952 50.28468 21.56922 8.957821       32.08965 
1 1 1 22  4  24 o 40.98416 14.65189  -3.910640      5.303116  9.399423       24.71763  -4.552875      5.429552  55.22836 26.42063 26.73995 12.67523 28.48841       29.30377 
1 1 1 22  4  25 o 49.10735 13.23725  10.64693       6.090956  -15.61993      18.71905  13.75731       6.441498  40.35772 20.05113 57.85699 17.28732 -17.49927      26.47450 
1 1 1 22  5  0  o 233.6905 12.99671  180.8945       16.70387  139.6872       27.75934  204.2846       20.91401  209.2207 22.18493 258.1603 13.54570 -48.93954      25.99341 
1 1 1 22  5  1  o 282.7148 17.51395  272.9400       23.49101  233.0250       49.75378  284.3905       26.64828  261.5095 31.81210 303.9200 14.66100 -42.41055      35.02791 
1 1 1 22  5  2  o 210.3371 16.19627  139.8096       17.43693  146.2547       35.41502  137.7472       20.03343  209.7447 28.23255 210.9294 15.88078 -1.184723      32.39253 
1 1 1 22  5  3  o 163.8756 13.47947  85.24725       13.07451  93.69969       17.94804  75.69047       19.08453  173.3212 17.31487 154.4300 20.66349 18.89122       26.95894 
1 1 1 22  5  4  o 54.10804 14.17485  5.858573       4.837261  12.52097       11.78710  4.509269       5.304527  65.69559 23.58256 42.52048 15.73432 23.17511       28.34970 
1 1 1 22  5  5  o 104.0292 13.97552  41.73550       7.125404  22.28703       14.02389  48.50341       8.272812  81.85847 25.71223 126.1999 10.96094 -44.34142      27.95104 
1 1 1 22  5  6  o 84.54478 14.09188  28.74824       6.342809  9.637490       14.97395  32.92704       7.002019  65.20432 25.83237 103.8852 11.26998 -38.68093      28.18375 
1 1 1 22  5  7  o 75.11780 15.28987  15.72308       5.249913  22.46627       15.45958  14.84409       5.581607  82.08399 27.10543 68.15160 14.15685 13.93239       30.57974 
1 1 1 22  5  8  o 78.95975 15.71941  21.82227       6.833098  15.10444       16.33134  23.24788       7.523277  72.63334 27.45778 85.28616 15.31240 -12.65282      31.43882 
1 1 1 22  5  9  o 73.01242 16.31482  13.71816       4.702200  21.44190       19.09206  13.21938       4.851651  81.62037 29.90940 64.40447 13.04305 17.21590       32.62964 
1 1 1 22  5  10 o 83.05954 16.45857  20.74339       5.456287  23.76805       20.23169  20.50615       5.666237  84.37857 30.80898 81.74051 11.59074 2.638062       32.91714 
1 1 1 22  5  11 o 110.4576 22.54057  28.44396       9.746393  77.17571       35.07813  24.36716       10.14589  135.7343 40.29276 85.18079 20.21885 50.55350       45.08113 
1 1 1 22  5  12 o 140.4561 11.51815  61.40060       8.650587  64.88577       16.54629  60.08968       10.14793  141.4262 19.56250 139.4861 12.16467 1.940109       23.03629 
1 1 1 22  5  13 o 63.73318 14.81720  8.204478       4.394300  23.44159       13.96650  6.530387       4.629409  81.54859 25.66682 45.91777 14.81257 35.63082       29.63440 
1 1 1 22  5  14 o 114.2698 13.02838  46.91976       7.247337  34.57222       13.80233  51.62000       8.515735  99.11055 23.62046 129.4291 11.00130 -30.31851      26.05676 
1 1 1 22  5  15 o 48.15648 16.06390  1.393358       4.385048  -9.261625      26.23479  1.699591       4.447617  62.24447 28.97729 34.06850 13.87489 28.17597       32.12781 
1 1 1 22  5  16 o 115.3954 19.65612  57.88515       8.586203  33.89835       33.51308  59.57027       8.882684  91.88940 37.83010 138.9014 10.69280 -47.01195      39.31224 
1 1 1 22  5  17 o 53.20815 16.69996  2.339287       5.852940  9.511764       21.67914  1.775388       6.078666  68.04942 29.32864 38.36687 15.98077 29.68255       33.39991 
1 1 1 22  5  18 o 47.47878 14.61388  2.330353       6.935427  -4.807638      15.25728  4.189408       7.786372  49.45147 22.69098 45.50608 18.42230 3.945393       29.22775 
1 1 1 22  5  19 o 171.2968 15.59326  110.3948       12.81635  87.54336       24.34582  119.1554       15.07418  149.1167 28.33523 193.4767 13.02742 -44.36000      31.18652 
1 1 1 22  5  20 o 85.92035 17.13926  24.99778       7.067361  35.42988       19.41130  23.40361       7.588170  88.86471 30.38386 82.97598 15.86940 5.888725       34.27852 
1 1 1 22  5  21 f 66.60947 16.89424  12.13601       6.217726  29.88636       17.45491  9.556332       6.654219  80.68382 28.72569 52.53513 17.79036 28.14869       33.78849 
1 1 1 22  5  22 o 87.62317 27.86961  36.80021       16.43222  36.80021       16.43222  0.000000       0.000000  87.62317 27.86961 ?        ?        ?              ?        
1 1 1 22  5  23 o 56.67589 24.10119  13.30787       14.28416  13.30787       14.28416  0.000000       0.000000  56.67589 24.10119 ?        ?        ?              ?        
1 1 1 22  5  24 f 43.88497 16.97530  6.218328       6.271885  -24.45620      43.55234  6.867937       6.337949  ?        ?        43.88497 16.97530 ?              ?        
1 1 1 22  5  25 o 26.62829 12.46043  -2.832073      4.917710  -14.53298      41.47507  -2.665226      4.952648  ?        ?        26.62829 12.46043 ?              ?        
1 1 1 22  6  0  o 92.83482 13.90899  28.43718       7.507505  31.44863       9.825157  24.21193       11.63800  100.5017 16.34631 85.16794 22.50862 15.33376       27.81797 
1 1 1 22  6  1  o 48.83508 11.32915  7.217017       3.818655  6.401896       5.837760  7.826648       5.048578  47.56602 16.64191 50.10413 15.37679 -2.538113      22.65831 
1 1 1 22  6  2  o 159.8213 16.72871  86.01274       14.64392  53.09834       20.45174  120.6413       20.97753  123.6768 28.26704 195.9659 17.89895 -72.28907      33.45741 
1 1 1 22  6  3  o 79.40528 12.86695  21.11665       5.970465  16.84296       9.177754  24.25224       7.861306  71.63786 20.42501 87.17270 15.65417 -15.53484      25.73390 
1 1 1 22  6  4  o 210.9288 11.83526  142.5160       13.18637  131.5110       24.83309  146.8375       15.56149  202.8024 20.47442 219.0552 11.87821 -16.25288      23.67052 
1 1 1 22  6  5  o 64.55283 11.31201  14.81557       4.413959  7.186594       8.183000  17.94617       5.241945  52.48757 19.51869 76.61810 11.43970 -24.13054      22.62402 
1 1 1 22  6  6  o 105.4910 10.44643  27.58352       5.576193  49.51454       12.77121  22.41784       6.198215  125.5029 17.01501 85.47903 12.12442 40.02387       20.89287 
1 1 1 22  6  7  o 72.68322 13.51591  15.60082       4.674182  19.87884       12.04286  14.84206       5.071784  76.98283 23.76954 68.38361 12.87354 8.599228       27.03182 
1 1 1 22  6  8  f 65.99992 12.63593  16.81112       4.801975  0.7914248      13.24547  19.23526       5.152503  52.69665 22.81765 79.30321 10.86379 -26.60656      25.27186 
1 1 1 22  6  9  o 162.0771 11.96284  85.71698       10.19781  77.04746       19.13785  89.15472       12.05126  153.8933 20.79347 170.2608 11.83509 -16.36748      23.92567 
1 1 1 22  6  10 f 141.1068 12.02224  65.40900       9.529984  55.55338       15.69593  71.16370       11.99378  130.7688 20.06951 151.4447 13.24206 -20.67589      24.04448 
1 1 1 22  6  11 o 160.0557 12.46083  84.53469       10.13459  76.50918       19.98855  87.31167       11.75795  151.8233 22.01388 168.2881 11.68239 -16.46486      24.92166 
1 1 1 22  6  12 o 79.97641 12.87187  19.98274       4.921222  22.61719       11.68200  19.41435       5.426198  80.61384 23.06437 79.33899 11.43570 1.274849       25.74374 
1 1 1 22  6  13 o 150.9734 10.69237  75.81061       9.014805  58.63110       14.51440  86.59970       11.50235  134.5614 18.03567 167.3855 11.49006 -32.82413      21.38474 
1 1 1 22  6  14 o 82.57973 16.74333  26.69941       5.823952  1.583124       28.80224  27.77011       5.946794  70.18542 31.80791 94.97404 10.46964 -24.78862      33.48666 
1 1 1 22  6  15 o 65.75019 15.30336  15.13316       4.947883  -21.19548      28.54646  16.25837       5.023923  59.14251 28.31947 72.35786 11.60943 -13.21535      30.60672 
1 1 1 22  6  16 o 124.8524 18.68083  55.86820       12.31836  60.55337       23.90675  54.17465       14.37332  121.8290 32.29046 127.8759 18.79413 -6.046829      37.36165 
1 1 1 22  6  17 o 102.9156 17.34454  47.54264       13.28786  1.659760       24.40298  66.88061       15.84248  64.33347 29.20375 141.4976 18.72094 -77.16417      34.68908 
1 1 1 22  6  18 o 57.51840 16.13735  8.923829       6.051620  7.788759       18.88064  9.053790       6.388675  62.55366 27.16399 52.48315 17.42911 10.07051       32.27470 
1 1 1 22  6  19 o 84.87332 16.13952  27.77348       7.310220  23.84548       18.26061  28.52313       7.977349  76.07771 28.96813 93.66892 14.24022 -17.59121      32.27904 
1 1 1 22  6  20 o 77.15340 16.26302  23.20736       6.783301  21.57181       18.85533  23.45051       7.270055  71.36998 28.74652 82.93683 15.21777 -11.56685      32.52603 
1 1 1 22  6  21 o 54.87743 16.32686  9.035019       9.511411  -5.657978      18.98058  13.96183       10.99100  49.71585 23.60466 60.03901 22.56291 -10.32316      32.65371 
1 1 1 22  6  22 o 64.47285 18.07121  19.66663       10.07924  18.24136       20.12727  20.14369       11.64453  62.06033 27.46108 66.88539 23.49818 -4.825066      36.14243 
1 1 1 22  6  23 o 72.23962 18.80011  27.40950       10.31424  40.20284       17.49993  20.59986       12.76751  81.04760 28.77257 63.43165 24.20569 17.61595       37.60021 
1 1 1 22  6  24 o 49.55963 16.24799  8.231549       6.963653  21.42492       38.76115  7.791515       7.078828  54.17556 27.20339 44.94370 17.77538 9.231865       32.49598 
1 1 1 22  7  0  o 118.6688 13.57895  41.24645       8.915404  70.33285       15.09828  25.67524       11.04699  149.6931 16.86474 87.64451 21.28691 62.04855       27.15790 
1 1 1 22  7  1  o 45.89893 17.50493  4.939436       6.674715  4.939436       6.674715  0.000000       0.000000  45.89893 17.50493 ?        ?        ?              ?        
1 1 1 22  7  2  o 65.14334 18.22608  13.85136       7.379879  13.85136       7.379879  0.000000       0.000000  65.14334 18.22608 ?        ?        ?              ?        
1 1 1 22  7  3  o 150.1451 11.75037  76.11501       9.557764  55.01358       15.90110  88.05125       11.95928  130.8212 20.32371 169.4689 11.79964 -38.64777      23.50073 
1 1 1 22  7  4  o 208.3351 10.57365  131.9947       12.56395  145.9294       21.67238  124.9409       15.41940  215.3105 16.83043 201.3597 12.80409 13.95082       21.14729 
1 1 1 22  7  5  o 167.0780 12.76744  85.54385       12.35547  76.80210       15.36393  101.5464       20.78729  156.2674 16.43946 177.8886 19.53905 -21.62115      25.53489 
1 1 1 22  7  6  o 232.1504 9.408473  163.0695       12.84999  127.7342       16.94084  210.9455       19.71920  202.7921 13.96811 261.5088 12.60831 -58.71664      18.81695 
1 1 1 22  7  7  o 128.5938 11.98664  56.11941       8.080859  43.77287       13.81538  62.54026       9.962927  114.5615 20.93553 142.6261 11.67997 -28.06458      23.97328 
1 1 1 22  7  8  o 175.5594 10.36834  97.82781       10.30092  91.64506       17.30296  101.2220       12.82033  169.8420 17.03448 181.2768 11.82526 -11.43477      20.73668 
1 1 1 22  7  9  o 57.45878 14.16332  10.20174       6.093328  5.711866       10.17688  12.71081       7.607705  52.71704 21.15934 62.20053 18.83297 -9.483490      28.32663 
1 1 1 22  7  10 o 116.8726 12.15721  49.67861       6.558507  34.20761       13.01863  54.94046       7.592333  99.61195 22.39680 134.1332 9.464388 -34.52129      24.31442 
1 1 1 22  7  11 o 104.8151 11.88967  33.95570       5.874051  38.60113       13.05344  32.77614       6.577675  106.3850 21.25980 103.2453 10.65260 3.139618       23.77934 
1 1 1 22  7  12 o 38.60414 12.27545  -1.292070      4.362605  0.8256199      10.95788  -1.690956      4.755757  47.81251 20.72835 29.39577 13.15605 18.41675       24.55089 
1 1 1 22  7  13 o 58.60001 19.21879  1.687280       4.631565  20.83793       32.03686  1.278479       4.680738  83.28650 35.77146 33.91352 14.06594 49.37297       38.43758 
1 1 1 22  7  14 o 91.21182 20.06512  25.01099       5.707903  35.90993       35.42343  24.72047       5.783478  93.00831 38.64544 89.41534 10.81511 3.592972       40.13025 
1 1 1 22  7  15 o 130.4649 14.50163  56.82320       10.81527  42.97191       14.35163  75.02770       16.45302  110.1459 22.54570 150.7839 18.24503 -40.63800      29.00327 
1 1 1 22  7  16 o 54.71222 12.42100  10.59634       4.888594  1.080291       10.09246  13.51348       5.587875  45.71934 19.85695 63.70509 14.92739 -17.98576      24.84201 
1 1 1 22  7  17 o 62.87162 13.15310  14.29768       4.952633  9.966840       10.83827  15.44068       5.567959  57.46526 22.20680 68.27798 14.10229 -10.81271      26.30621 
1 1 1 22  7  18 o 75.52396 14.48960  18.97130       5.633602  24.19678       13.10165  17.78599       6.239917  78.36568 24.88126 72.68223 14.85657 5.683449       28.97921 
1 1 1 22  7  19 o 41.05626 12.38075  2.696218       5.012190  -10.29065      12.55644  5.157749       5.466597  39.77090 18.97181 42.34162 15.91233 -2.570721      24.76150 
1 1 1 22  7  20 o 53.79957 15.99711  7.972158       8.999723  2.181284       13.21786  12.97693       12.28801  48.58403 21.82486 59.01511 23.39456 -10.43108      31.99422 
1 1 1 22  7  21 o 53.80624 15.60876  9.600271       8.042145  16.02296       12.43023  4.976271       10.54701  60.78981 23.70078 46.82266 20.31763 13.96715       31.21751 
1 1 1 22  7  22 o 42.03441 13.60555  -1.992933      8.274024  -14.04419      12.13160  8.488033       11.31365  34.61467 16.99714 49.45414 21.24950 -14.83947      27.21110 
1 1 1 22  7  23 o 51.47724 14.72551  11.01836       5.774163  9.339930       20.24170  11.16704       6.024481  50.59103 24.12074 52.36345 16.89831 -1.772415      29.45103 
1 1 1 22  8  0  o 187.5629 18.19944  112.1311       20.41509  112.1311       20.41509  0.000000       0.000000  187.5629 18.19944 ?        ?        ?              ?        
1 1 1 22  8  1  o 50.33538 11.83985  6.203995       4.321857  2.278813       5.463794  12.76498       7.063969  38.18576 15.44141 62.48500 17.95246 -24.29924      23.67970 
1 1 1 22  8  2  o 171.5474 10.21225  89.43761       10.25416  102.8528       16.67562  81.28062       13.00316  181.1602 15.39122 161.9347 13.42649 19.22552       20.42451 
1 1 1 22  8  3  o 70.49802 12.36572  16.31612       5.153765  15.90780       6.835784  16.85390       7.845057  69.67072 16.63526 71.32533 18.30061 -1.654602      24.73144 
1 1 1 22  8  4  o 100.1163 12.49212  30.96802       7.118037  46.50805       11.27545  20.67162       9.178052  121.6686 15.49562 78.56397 19.59842 43.10468       24.98424 
1 1 1 22  8  5  o 95.92645 11.72884  29.71680       6.533525  32.54097       9.075000  26.67775       9.413916  101.8981 14.89136 89.95485 18.12484 11.94321       23.45767 
1 1 1 22  8  6  o 53.67568 17.33023  9.090565       6.335809  9.090565       6.335809  0.000000       0.000000  53.67568 17.33023 ?        ?        ?              ?        
1 1 1 22  8  7  o 72.41743 10.29685  14.25918       3.937466  24.57512       7.827975  10.76514       4.555739  87.12090 15.59654 57.71397 13.44799 29.40693       20.59370 
1 1 1 22  8  8  o 149.0105 10.06193  69.62929       8.939975  69.63608       13.15042  69.62345       12.19018  148.7431 14.78279 149.2780 13.65426 -0.5348206     20.12386 
1 1 1 22  8  9  o 86.95393 12.95897  27.78483       5.474745  19.56692       11.92571  29.97917       6.162479  75.11877 23.72651 98.78909 10.43038 -23.67032      25.91795 
1 1 1 22  8  10 o 123.8978 11.95620  55.00756       7.547628  34.78336       12.43938  66.79123       9.495181  100.5659 21.34287 147.2298 10.78354 -46.66386      23.91240 
1 1 1 22  8  11 o 66.11649 14.35087  13.47846       4.800819  15.25700       13.47614  13.21994       5.137906  68.51221 25.12497 63.72078 13.87537 4.791439       28.70174 
1 1 1 22  8  12 o 119.2741 17.71154  58.99926       8.543565  38.71950       23.97589  61.94888       9.143796  96.95612 33.73721 141.5921 10.79795 -44.63593      35.42309 
1 1 1 22  8  13 o 134.9862 15.88682  58.90474       11.93440  35.64574       15.08166  97.86648       19.51969  98.18398 25.46762 171.7884 18.99908 -73.60444      31.77365 
1 1 1 22  8  14 o 85.65821 14.78890  28.08359       7.438394  17.77843       14.02805  32.11437       8.773340  71.10605 25.70119 100.2104 14.63882 -29.10432      29.57780 
1 1 1 22  8  15 o 120.7794 14.62583  57.99686       8.380513  36.15129       16.16102  66.03204       9.801320  96.19426 26.99178 145.3646 11.27404 -49.17030      29.25167 
1 1 1 22  8  16 o 38.91369 12.87206  -4.370249      5.393377  -0.8578824E-02 13.11670  -5.257735      5.916694  49.10913 21.92304 28.71825 13.49591 20.39088       25.74411 
1 1 1 22  8  17 o 64.84003 14.71272  13.03965       5.522952  20.94755       12.15427  10.98191       6.200020  73.36684 24.02448 56.31324 16.99061 17.05360       29.42544 
1 1 1 22  8  18 o 71.40290 13.57308  19.01522       5.608679  17.65921       10.67946  19.53168       6.590778  67.33946 22.53906 75.46634 15.12959 -8.126877      27.14615 
1 1 1 22  8  19 o 65.85428 17.09590  17.74528       9.048630  24.12671       13.14668  12.00087       12.47325  74.09873 25.00642 57.60982 23.31862 16.48891       34.19180 
1 1 1 22  8  20 o 54.86798 15.79994  10.01185       8.639695  18.97423       12.42947  1.633489       12.01768  64.56229 24.04658 45.17366 20.50157 19.38863       31.59988 
1 1 1 22  8  21 o 77.59926 18.33380  32.14482       10.03705  31.57738       16.10445  32.50523       12.83469  73.48692 27.37140 81.71160 24.39917 -8.224678      36.66760 
1 1 1 22  8  22 o 49.84528 13.26875  10.62223       5.224655  6.281358       12.34719  11.56900       5.766333  46.01380 20.84215 53.67676 16.42693 -7.662960      26.53751 
1 1 1 22  9  0  o 149.3141 16.06885  70.58757       14.34934  70.58757       14.34934  0.000000       0.000000  149.3141 16.06885 ?        ?        ?              ?        
1 1 1 22  9  1  o 75.41085 14.08436  18.27666       6.118502  18.27666       6.118502  0.000000       0.000000  75.41085 14.08436 ?        ?        ?              ?        
1 1 1 22  9  2  o 148.1432 9.910291  68.59940       8.777884  66.39077       12.33234  70.86736       12.49690  145.6615 14.15646 150.6249 13.87264 -4.963364      19.82058 
1 1 1 22  9  3  o 50.76154 11.98596  7.238103       4.478078  3.390053       6.061993  11.86030       6.643845  41.45012 16.43162 60.07297 17.45436 -18.62285      23.97192 
1 1 1 22  9  4  f 31.78723 13.79682  -0.3728758     4.865865  -0.3728758     4.865865  0.000000       0.000000  31.78723 13.79682 ?        ?        ?              ?        
1 1 1 22  9  5  o 134.8876 11.25958  57.76146       8.684311  57.86545       14.52922  57.70366       10.83224  133.7942 18.15761 135.9811 13.31967 -2.186874      22.51916 
1 1 1 22  9  6  o 166.5260 9.568036  86.79490       9.500552  86.18043       13.94658  87.32693       12.97734  165.6741 14.07559 167.3779 12.96406 -1.703842      19.13607 
1 1 1 22  9  7  o 72.66853 17.08068  17.58814       7.297976  17.58814       7.297976  0.000000       0.000000  72.66853 17.08068 ?        ?        ?              ?        
1 1 1 22  9  8  o 77.61270 15.15927  16.49599       6.769578  33.69072       13.46606  10.68093       7.831057  97.57508 23.38163 57.65033 19.30060 39.92476       30.31854 
1 1 1 22  9  9  o 102.5181 10.83437  33.62713       6.594341  35.08408       8.948708  31.89581       9.754984  105.4040 14.19570 99.63216 16.37121 5.771866       21.66874 
1 1 1 22  9  10 o 96.75858 13.76871  30.87037       7.325889  33.46286       13.05875  29.67977       8.849622  97.11692 22.86254 96.40024 15.34971 0.7166824      27.53742 
1 1 1 22  9  11 o 58.72887 14.12013  9.153620       4.129754  14.25608       12.98246  8.579181       4.356022  66.25009 24.59533 51.20766 13.87739 15.04243       28.24026 
1 1 1 22  9  12 o 109.2458 11.34120  38.68181       7.398639  36.63085       10.50620  40.69957       10.42083  106.0954 16.55782 112.3964 15.50257 -6.301003      22.68240 
1 1 1 22  9  13 o 134.7801 11.77526  60.05946       8.856827  57.73300       15.29573  61.23294       10.86328  130.5217 19.59482 139.0386 13.06409 -8.516861      23.55053 
1 1 1 22  9  14 o 119.5092 11.97576  48.87304       7.730328  43.73252       13.08998  51.62587       9.579106  111.3945 20.40026 127.6239 12.55009 -16.22937      23.95152 
1 1 1 22  9  15 o 59.36195 14.63620  12.09465       5.894832  10.29489       12.46612  12.61298       6.690059  58.54986 23.44749 60.17403 17.52395 -1.624172      29.27241 
1 1 1 22  9  16 o 59.33609 14.30997  13.08678       6.029810  6.441690       12.81131  14.97770       6.834093  53.63433 22.81672 65.03784 17.27712 -11.40351      28.61995 
1 1 1 22  9  17 o 56.11022 15.68734  9.598283       7.969574  4.152594       10.69216  16.40582       11.95457  47.85391 20.61085 64.36652 23.65509 -16.51261      31.37468 
1 1 1 22  9  18 o 52.35656 16.11896  3.900218       9.145129  17.54645       15.64516  -3.182426      11.27123  63.58411 25.97365 41.12901 19.09589 22.45509       32.23792 
1 1 1 22  9  19 f 59.60258 16.84941  15.88538       9.056974  15.44761       14.10460  16.19252       11.81453  58.91956 24.42552 60.28559 23.21646 -1.366035      33.69881 
1 1 1 22  9  20 o 44.55535 14.35136  2.832910       8.165052  7.417350       13.21195  0.000000       10.38581  48.88267 21.89910 40.22803 18.55465 8.654640       28.70271 
1 1 1 22  9  21 o 49.01106 16.68291  9.720977       5.851850  0.000000       0.000000  9.720977       5.851850  ?        ?        49.01106 16.68291 ?              ?        
1 1 1 22  10 0  o 189.4689 10.79085  112.5953       12.04227  120.9926       18.98499  106.9423       15.57693  194.5408 16.31749 184.3970 14.12479 10.14389       21.58171 
1 1 1 22  10 1  o 59.71449 11.88196  12.59488       4.769207  16.61913       5.889406  4.928668       8.128672  71.57047 14.25989 47.85852 19.00998 23.71196       23.76392 
1 1 1 22  10 2  f 56.55130 12.68091  9.718965       4.491749  8.567126       5.343004  12.49484       8.294487  51.56166 15.81793 61.54094 19.82461 -9.979286      25.36183 
1 1 1 22  10 3  o 56.30210 12.35574  10.11216       4.233389  10.10228       4.902285  10.14111       8.395324  55.55932 14.57278 57.04487 19.95723 -1.485550      24.71147 
1 1 1 22  10 4  f 86.39046 10.80181  24.10272       5.344385  24.31096       6.943884  23.80010       8.370719  88.11736 13.17634 84.66357 17.12019 3.453781       21.60363 
1 1 1 22  10 5  o 119.3296 9.475427  44.97974       6.681619  46.96861       8.930651  42.45098       10.07010  122.8450 12.15568 115.8141 14.53872 7.030869       18.95085 
1 1 1 22  10 6  o 52.26126 12.23002  7.924868       4.967422  13.68431       6.798128  1.326877       7.276207  63.86077 17.34886 40.66175 17.24270 23.19902       24.46004 
1 1 1 22  10 7  o 45.60740 13.03893  3.127446       5.376793  7.484896       8.958976  0.6743746      6.721981  52.83009 20.24870 38.38471 16.43303 14.44538       26.07785 
1 1 1 22  10 8  o 155.7800 21.47514  82.64297       20.00756  82.64297       20.00756  0.000000       0.000000  155.7800 21.47514 ?        ?        ?              ?        
1 1 1 22  10 9  o 71.32042 13.75201  17.00784       5.909414  20.84235       9.581317  14.65369       7.507373  77.14437 20.43988 65.49648 18.40333 11.64790       27.50402 
1 1 1 22  10 10 o 119.4090 14.03370  45.42825       10.02203  45.42825       10.02203  0.000000       0.000000  119.4090 14.03370 ?        ?        ?              ?        
1 1 1 22  10 11 o 54.76607 14.91587  5.049107       7.423501  -3.242703      9.631341  17.18444       11.65166  40.33458 18.32393 69.19756 23.54075 -28.86298      29.83175 
1 1 1 22  10 12 o 71.60017 16.36061  18.89281       8.203921  23.58114       11.38825  13.83502       11.82847  79.63714 22.76825 63.56320 23.50074 16.07394       32.72121 
1 1 1 22  10 13 o 147.7946 12.46746  74.17202       10.96376  68.05956       15.73117  79.94532       15.28851  140.7955 18.68211 154.7937 16.51451 -13.99815      24.93492 
1 1 1 22  10 14 o 93.25694 17.08896  34.81771       9.714473  29.59913       14.45023  39.12120       13.12226  84.56431 26.02503 101.9496 22.15464 -17.38525      34.17792 
1 1 1 22  10 15 o 77.92588 17.24262  24.02137       8.419614  28.45770       15.50140  22.16491       10.02771  80.05136 27.15302 75.80040 21.25901 4.250961       34.48524 
1 1 1 22  10 16 o 59.33761 16.82554  13.07362       9.599051  4.747861       15.16932  18.63402       12.39674  52.32561 23.45172 66.34961 24.13320 -14.02400      33.65107 
1 1 1 22  10 17 o 72.32487 18.13602  22.68534       10.07740  38.98949       16.30831  12.61429       12.81732  87.98964 27.74080 56.66011 23.36898 31.32953       36.27205 
1 1 1 22  10 18 o 47.97103 14.95081  6.330698       8.351777  5.526524       11.57583  7.203770       12.06152  47.00117 20.81027 48.94088 21.47183 -1.939709      29.90162 
1 1 1 22  10 19 o 48.92048 14.51417  8.489741       5.931971  12.37962       14.69399  7.732359       6.483799  52.51335 23.33888 45.32761 17.26097 7.185738       29.02834 
1 1 1 22  10 20 o 46.58631 18.05515  9.000849       7.180687  0.000000       0.000000  9.000849       7.180687  ?        ?        46.58631 18.05515 ?              ?        
1 1 1 22  11 0  o 90.81528 10.11304  26.07666       5.468073  25.44874       7.358791  26.85080       8.170849  89.80961 13.70053 91.82095 14.87918 -2.011337      20.22609 
1 1 1 22  11 1  o 133.7618 9.857140  56.47746       7.870169  58.08809       11.55334  55.08297       10.75021  135.3636 14.27115 132.1600 13.60099 3.203644       19.71428 
1 1 1 22  11 2  o 78.34575 11.31483  20.00910       5.060571  18.31911       6.571444  22.47175       7.932660  74.57499 15.24849 82.11652 16.72079 -7.541527      22.62965 
1 1 1 22  11 3  o 53.28352 10.28746  6.278767       3.397539  2.256530       3.956131  17.58187       6.631866  33.75304 13.30778 72.81400 15.69172 -39.06096      20.57491 
1 1 1 22  11 4  f 82.24892 10.70389  21.87419       5.046995  21.48741       6.511435  22.45624       7.987750  82.58134 13.18404 81.91649 16.86637 0.6648560      21.40778 
1 1 1 22  11 5  o 110.5377 9.764629  38.48265       6.423201  33.62679       8.732332  44.20732       9.481387  102.8087 14.20215 118.2667 13.40488 -15.45803      19.52926 
1 1 1 22  11 6  o 65.60793 13.02748  16.58343       6.892484  -9.701151      13.91218  25.13358       7.934718  44.08613 20.71049 87.12974 15.80939 -43.04361      26.05496 
1 1 1 22  11 7  o 89.80486 12.67903  26.52838       6.656836  35.27805       10.17311  19.97657       8.803164  103.9675 16.36100 75.64220 19.37392 28.32533       25.35806 
1 1 1 22  11 8  o 59.62847 19.29836  12.12632       7.853035  12.12632       7.853035  0.000000       0.000000  59.62847 19.29836 ?        ?        ?              ?        
1 1 1 22  11 9  o 39.15104 17.15562  -0.9034467E-01 7.678865  -0.9034467E-01 7.678865  0.000000       0.000000  39.15104 17.15562 ?        ?        ?              ?        
1 1 1 22  11 10 o 46.99015 13.36869  5.051076       5.726685  3.948645       7.636999  6.467283       8.655865  44.32364 18.13114 49.65666 19.65068 -5.333027      26.73738 
1 1 1 22  11 11 o 43.47035 12.56442  4.364195       4.371869  5.174385       4.760410  0.000000       11.04849  41.66399 14.98357 45.27671 20.17303 -3.612720      25.12884 
1 1 1 22  11 12 o 48.13166 14.57283  4.024299       7.409768  5.549563       9.369294  1.477259       12.10743  48.47314 19.98469 47.79018 21.21512 0.6829643      29.14565 
1 1 1 22  11 13 o 48.97062 14.08994  0.3212897      6.728607  -7.750872      8.179124  17.22203       11.83490  32.23890 15.36032 65.70234 23.62554 -33.46344      28.17988 
1 1 1 22  11 14 o 57.33279 15.85230  8.952591       9.171659  -6.054252      13.24474  22.77858       12.71297  42.41846 20.01350 72.24711 24.58945 -29.82865      31.70459 
1 1 1 22  11 15 o 56.25648 16.77885  3.301749       8.957263  30.95266       17.75128  -6.143699      10.37496  75.46494 28.60285 37.04803 17.54982 38.41692       33.55770 
1 1 1 22  11 16 o 59.64439 17.71974  14.55782       9.997958  27.89158       17.96223  8.572472       12.03451  68.74043 27.92679 50.54835 21.81859 18.19209       35.43948 
1 1 1 22  11 17 o 62.09320 17.70044  20.20088       9.462097  26.00637       18.68670  18.19915       10.97277  63.19773 27.23351 60.98866 22.61766 2.209068       35.40088 
1 1 1 22  11 18 o 46.75025 20.68858  8.040107       11.42658  0.000000       0.000000  8.040107       11.42658  ?        ?        46.75025 20.68858 ?              ?        
1 1 1 22  12 0  o 51.65930 11.78968  8.326475       4.458498  3.621190       6.374253  12.83344       6.238475  41.83199 16.76161 61.48661 16.58418 -19.65462      23.57937 
1 1 1 22  12 1  o 50.63091 14.60168  5.955659       5.792239  3.195771       14.30734  6.496672       6.334567  54.12758 23.57532 47.13423 17.23485 6.993355       29.20335 
1 1 1 22  12 2  o 131.7500 12.68302  47.25143       8.783103  84.46782       18.78181  36.83474       9.936541  157.1042 19.98956 106.3959 15.61580 50.70834       25.36604 
1 1 1 22  12 3  o 59.04726 15.60785  4.204056       6.087468  25.76613       15.07048  0.000000       6.654509  81.20229 26.75964 36.89224 16.07303 44.31005       31.21571 
1 1 1 22  12 4  f 84.62407 13.62679  30.49384       7.208932  8.628091       13.56624  39.09761       8.509843  58.31889 24.04626 110.9293 12.82712 -52.61037      27.25358 
1 1 1 22  12 5  o 27.80782 13.30323  -7.506608      6.267375  0.000000       0.000000  -7.506608      6.267375  ?        ?        27.80782 13.30323 ?              ?        
1 1 1 22  12 6  o 54.41780 24.24888  2.170628       15.96947  2.170628       15.96947  0.000000       0.000000  54.41780 24.24888 ?        ?        ?              ?        
1 1 1 22  12 7  o 61.00370 25.90922  9.869025       16.47016  9.869025       16.47016  0.000000       0.000000  61.00370 25.90922 ?        ?        ?              ?        
1 1 1 22  12 8  o 83.81395 17.56300  27.98275       9.412460  31.05599       13.97232  25.42937       12.73589  87.68445 25.26468 79.94344 24.40353 7.741005       35.12601 
1 1 1 22  12 9  o 113.8496 20.99622  47.93753       13.76944  0.000000       0.000000  47.93753       13.76944  ?        ?        113.8496 20.99622 ?              ?        
1 1 1 22  12 10 o 39.72301 13.18020  -6.137057      7.913671  -5.704257      11.51372  -6.524601      10.89513  40.56914 18.98859 38.87688 18.28398 1.692257       26.36039 
1 1 1 22  12 11 o 56.20706 17.05777  9.454810       10.04304  9.278030       16.80629  9.553001       12.52542  57.40668 25.26195 55.00743 22.92823 2.399254       34.11554 
1 1 1 22  12 12 o 79.23583 18.63417  30.42535       10.47030  27.15796       18.18937  32.04449       12.80438  72.34859 28.53181 86.12308 23.97635 -13.77449      37.26834 
1 1 1 22  12 13 o 76.95349 19.31616  28.11726       10.47520  42.15320       18.93751  21.92937       12.57399  85.58588 29.97210 68.32110 24.37478 17.26479       38.63233 
1 1 1 22  12 14 o 47.59467 15.35756  4.480101       8.938774  6.151954       16.97397  3.838530       10.51493  50.84098 23.54451 44.34836 19.72498 6.492615       30.71513 
1 1 1 22  12 15 o 45.71829 13.79230  6.053698       7.161481  -2.192958      11.23463  11.69822       9.294661  39.33041 18.51859 52.10617 20.44437 -12.77576      27.58461 
1 1 1 22  12 16 o 42.59132 14.40002  -0.4792982E-01 8.274133  8.937423       18.23304  -2.378194      9.285259  49.39738 23.35986 35.78525 16.84514 13.61214       28.80003 
1 1 1 22  13 0  o 54.93909 13.14171  10.05026       5.042803  12.52723       8.088463  8.475276       6.449767  59.30975 19.60708 50.56843 17.50374 8.741318       26.28343 
1 1 1 22  13 1  o 56.53715 13.10284  11.28477       5.144876  9.492873       8.011324  12.54250       6.711845  53.47428 19.40808 59.60002 17.60864 -6.125740      26.20568 
1 1 1 22  13 2  o 57.86124 12.93030  12.02645       5.177607  8.276866       8.021575  14.70420       6.778799  51.24504 19.27212 64.47743 17.24401 -13.23239      25.86060 
1 1 1 22  13 3  o 121.7405 12.70623  48.55615       8.581718  59.53528       15.83679  43.99204       10.21083  128.2665 20.64465 115.2145 14.81861 13.05199       25.41245 
1 1 1 22  13 4  o 85.94431 25.23046  30.57963       13.81867  30.57963       13.81867  0.000000       0.000000  85.94431 25.23046 ?        ?        ?              ?        
1 1 1 22  13 5  o 51.13011 19.27200  8.493464       8.030247  8.493464       8.030247  0.000000       0.000000  51.13011 19.27200 ?        ?        ?              ?        
1 1 1 22  13 6  o 78.77135 13.04892  22.92935       5.987669  21.53091       9.328166  23.90932       7.808692  75.11802 20.28704 82.42467 16.41746 -7.306656      26.09784 
1 1 1 22  13 7  f 89.66499 15.13140  31.08991       8.027991  37.76432       11.98232  25.65365       10.81396  99.23083 20.85303 80.09914 21.93144 19.13169       30.26280 
1 1 1 22  13 8  f 102.2526 13.65414  40.00240       7.991491  31.62843       11.86769  46.94976       10.80962  87.93975 22.47915 116.5655 15.50579 -28.62576      27.30827 
1 1 1 22  13 9  o 33.96441 11.14065  -3.637768      5.480402  -0.8756694     7.248304  -7.324328      8.373896  35.57253 16.05379 32.35628 15.45096 3.216255       22.28130 
1 1 1 22  13 10 o 65.23005 14.78426  17.97109       6.543653  18.70439       8.853786  17.08834       9.714190  67.28133 20.30466 63.17876 21.49461 4.102570       29.56852 
1 1 1 22  13 11 o 36.66769 11.78259  -0.3449812     5.404741  -0.9531513     6.736167  0.7540420      9.055318  33.72419 15.32219 39.61120 17.90385 -5.887005      23.56517 
1 1 1 22  13 12 o 52.41704 18.65540  11.30105       7.361219  11.30105       7.361219  0.000000       0.000000  52.41704 18.65540 ?        ?        ?              ?        
1 1 1 22  13 13 o 35.12355 11.32251  -0.8808550     5.494123  3.262165       7.115243  -6.998795      8.646370  38.52438 16.70235 31.72272 15.29146 6.801657       22.64503 
1 1 1 22  13 14 o 52.31089 14.77001  13.40752       7.065370  11.32828       10.99325  14.87082       9.222309  49.48449 21.09557 55.13729 20.67825 -5.652802      29.54002 
1 1 1 22  14 0  o 62.76814 13.30465  15.23692       5.435868  13.35161       8.071537  16.80172       7.353495  58.76297 19.59425 66.77329 18.00335 -8.010319      26.60931 
1 1 1 22  14 1  o 51.31234 13.14508  9.378474       5.110931  10.20153       8.141845  8.843236       6.565725  52.79474 19.50184 49.82995 17.63097 2.964790       26.29017 
1 1 1 22  14 2  o 122.2661 15.23239  51.87183       11.13834  51.87183       11.13834  0.000000       0.000000  122.2661 15.23239 ?        ?        ?              ?        
1 1 1 22  14 3  o 48.01874 18.39407  7.844216       7.390347  7.844216       7.390347  0.000000       0.000000  48.01874 18.39407 ?        ?        ?              ?        
1 1 1 22  14 4  o 53.49525 11.69402  11.21233       4.445271  5.432541       7.687255  14.11600       5.448645  44.18307 18.14562 62.80744 14.75592 -18.62437      23.38804 
1 1 1 22  14 5  o 68.57913 12.87171  17.86202       5.372769  22.74449       8.268977  14.29475       7.068059  76.66637 18.29000 60.49189 18.11628 16.17448       25.74342 
1 1 1 22  14 6  o 42.02929 12.03306  1.886078       5.162244  11.78726       8.037022  -5.067529      6.735296  54.19732 19.47119 29.86126 14.14393 24.33605       24.06612 
1 1 1 22  14 7  f 29.13042 9.967790  -7.175797      4.789809  -5.266692      8.491257  -8.066763      5.800799  33.36271 15.82513 24.89814 12.12405 8.464571       19.93558 
1 1 1 22  14 8  o 26.15977 9.041037  -8.144418      4.393669  -9.543756      7.558114  -7.430175      5.399774  28.23393 13.76827 24.08561 11.72161 4.148319       18.08207 
1 1 1 22  14 9  o 57.84734 13.19409  14.50845       5.146331  15.19049       6.087595  12.80018       9.634340  62.37137 16.18128 53.32331 20.84472 9.048061       26.38818 
1 1 1 22  14 10 o 54.96172 12.87422  13.15535       5.793503  19.99667       7.625624  3.815415       8.909995  68.94646 18.21921 40.97698 18.19459 27.96947       25.74845 
1 1 1 22  14 11 o 48.10585 12.42404  8.045343       5.114620  1.468033       6.733508  17.01568       7.863604  35.13643 15.69489 61.07526 19.26389 -25.93883      24.84808 
1 1 1 22  15 0  f 53.74265 19.52285  12.45413       8.108962  12.45413       8.108962  0.000000       0.000000  53.74265 19.52285 ?        ?        ?              ?        
1 1 1 22  15 1  o 90.75536 24.81103  41.42651       13.85257  41.42651       13.85257  0.000000       0.000000  90.75536 24.81103 ?        ?        ?              ?        
1 1 1 22  15 2  o 47.34277 12.22360  8.637742       4.564273  11.08735       6.623910  6.423172       6.298121  51.93139 17.74899 42.75416 16.81185 9.177227       24.44719 
1 1 1 22  15 3  o 37.97901 11.42312  3.514349       4.529580  2.287072       7.163849  4.331789       5.846600  37.39753 16.47378 38.56050 15.82927 -1.162971      22.84625 
1 1 1 22  15 4  f 45.20648 12.15474  6.943553       4.693859  12.50089       7.243834  2.921295       6.162690  53.79742 18.55403 36.61554 15.70665 17.18187       24.30948 
1 1 1 22  15 5  o 45.61064 11.88347  3.283925       5.191497  18.29996       8.228012  -6.647882      6.691623  63.54886 19.65158 27.67241 13.36724 35.87645       23.76695 
1 1 1 22  15 6  o 33.96762 10.32729  2.068227       3.810127  0.5529987      5.264047  3.735512       5.521862  31.31688 13.94099 36.61836 15.24009 -5.301483      20.65457 
1 1 1 23  0  0  o 61.12503 37.49078  12.35082       26.35499  12.35082       26.35499  0.000000       0.000000  61.12503 37.49078 61.12503 37.49078 -0.000000      0.000000 
1 1 1 23  0  1  o 47.28259 21.33915  2.222285       6.329247  18.46143       25.64801  1.169240       6.531238  66.06030 38.69916 28.50488 17.99477 -0.000000      0.000000 
1 1 1 23  0  2  o 486.3954 89.00916  1054.764       233.2960  0.000000       0.000000  1054.764       233.2960  486.3954 89.00916 486.3954 89.00916 -0.000000      0.000000 
1 1 1 23  0  3  o 104.6493 19.29423  36.52412       10.86640  0.000000       0.000000  36.52412       10.86640  104.6493 19.29423 104.6493 19.29423 -0.000000      0.000000 
1 1 1 23  0  4  o 68.13554 24.07445  18.68634       8.916797  0.000000       0.000000  18.68634       8.916797  68.13554 24.07445 68.13554 24.07445 -0.000000      0.000000 
1 1 1 23  0  5  o 156.9125 18.36505  75.69801       14.48641  99.00227       27.77563  66.99024       16.97851  170.4765 30.02436 143.3485 21.15746 -0.000000      0.000000 
1 1 1 23  0  6  o 231.3135 30.78601  178.1615       40.47923  0.000000       0.000000  178.1615       40.47923  231.3135 30.78601 231.3135 30.78601 -0.000000      0.000000 
1 1 1 23  0  7  o 45.08880 18.52323  7.894208       8.468844  -7.449842      19.03708  11.68003       9.456058  39.85408 26.98113 50.32352 25.38620 -0.000000      0.000000 
1 1 1 23  0  8  o 142.3288 19.28418  64.10227       13.65794  40.86130       16.92191  107.5377       23.13365  102.0770 31.65234 182.5806 22.03742 -0.000000      0.000000 
1 1 1 23  0  9  o 63.97469 22.46254  18.23597       9.953321  24.50586       17.12779  15.03899       12.23042  71.44274 34.48886 56.50664 28.78856 -0.000000      0.000000 
1 1 1 23  0  10 o 34.94499 16.81748  -7.045006      10.68715  -7.588377      14.49079  -6.396969      15.82501  33.66315 22.99544 36.22683 24.54628 -0.000000      0.000000 
1 1 1 23  0  11 o 91.12209 24.27514  35.89846       12.36773  34.43465       16.99206  37.54761       18.03579  88.99255 33.90977 93.25162 34.74561 -0.000000      0.000000 
1 1 1 23  0  12 o 64.96409 21.68547  20.73964       10.37952  25.07497       12.59616  11.56871       18.32033  76.41059 29.21655 53.51758 32.05357 -0.000000      0.000000 
1 1 1 23  0  13 o 75.79671 36.52974  28.62716       19.20679  0.000000       0.000000  28.62716       19.20679  75.79671 36.52974 75.79671 36.52974 -0.000000      0.000000 
1 1 1 23  0  14 o 44.61155 19.24869  5.042164       10.77884  12.91524       13.09125  -11.52962      18.99299  52.25415 28.81709 36.96896 25.52692 -0.000000      0.000000 
1 1 1 23  0  15 o 39.19408 17.43871  -4.575872      11.01892  12.06798       12.93717  -48.55157      21.02900  50.71947 28.40048 27.66868 20.24469 -0.000000      0.000000 
1 1 1 23  0  16 o 33.72849 15.79483  -9.011086      9.975845  6.506200       12.03790  -43.03004      17.82393  42.30790 25.65920 25.14907 18.42584 -0.000000      0.000000 
1 1 1 23  0  17 o 118.2342 25.57927  55.78829       15.00298  51.67183       18.13534  64.71469       26.70559  116.2433 30.18663 120.2250 41.30330 -0.000000      0.000000 
1 1 1 23  0  18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 23  0  19 o 117.1054 27.37433  51.13715       16.66505  51.13715       16.66505  0.000000       0.000000  117.1054 27.37433 117.1054 27.37433 -0.000000      0.000000 
1 1 1 23  0  20 o 61.42184 37.90910  20.48621       27.32440  0.000000       0.000000  20.48621       27.32440  61.42184 37.90910 61.42184 37.90910 -0.000000      0.000000 
1 1 1 23  0  21 o 42.60346 29.89716  -15.32773      29.06075  0.000000       0.000000  -15.32773      29.06075  42.60346 29.89716 42.60346 29.89716 -0.000000      0.000000 
1 1 1 23  0  22 f 54.06480 23.53602  10.62584       10.41224  6.964886       11.21242  33.56335       28.06566  40.19875 24.56044 67.93085 40.15672 -0.000000      0.000000 
1 1 1 23  0  23 o 52.83156 34.85441  16.69515       28.35014  0.000000       0.000000  16.69515       28.35014  52.83156 34.85441 52.83156 34.85441 -0.000000      0.000000 
1 1 1 23  0  24 o 50.55933 19.41134  16.54110       9.803456  20.42504       10.48584  -10.41971      27.62701  62.02240 27.13461 39.09627 27.76534 -0.000000      0.000000 
1 1 1 23  0  25 o 28.94570 15.06905  -6.337054      7.141293  -5.970205      7.423895  -10.88221      26.13140  21.34105 15.00400 36.55035 26.13780 -0.000000      0.000000 
1 1 1 23  1  0  o 246.7080 27.14144  222.6140       33.58182  195.3938       62.83216  233.4991       39.73294  223.7020 48.37243 269.7141 24.63207 -46.01205      54.28287 
1 1 1 23  1  1  o 285.2116 24.31142  260.8399       41.46903  0.000000       0.000000  260.8399       41.46903  ?        ?        285.2116 24.31142 ?              ?        
1 1 1 23  1  2  o 32.95068 10.42963  -3.584386      4.457312  -8.925151      6.717450  0.6168422      5.957867  28.81791 13.78276 37.08344 15.65708 -8.265537      20.85926 
1 1 1 23  1  3  o 160.8688 13.90948  80.66344       13.33492  89.56466       19.82623  73.31039       18.01978  168.9342 19.62349 152.8033 19.71834 16.13089       27.81895 
1 1 1 23  1  4  o 102.2302 13.69879  32.28898       7.735728  38.88010       13.39016  28.98713       9.477306  109.1880 21.26997 95.27249 17.26891 13.91546       27.39757 
1 1 1 23  1  5  o 63.68362 13.86392  8.514342       4.445932  21.84391       11.88211  6.344352       4.794181  81.28044 23.26314 46.08681 15.08838 35.19363       27.72783 
1 1 1 23  1  6  o 70.26315 13.30229  18.08414       6.415666  0.4588371      12.89194  23.88599       7.396618  52.40563 22.60144 88.12067 14.03489 -35.71504      26.60458 
1 1 1 23  1  7  o 147.6249 14.29103  72.68404       11.46617  60.23449       18.82334  80.02897       14.45818  134.4130 24.31068 160.8368 15.03079 -26.42378      28.58206 
1 1 1 23  1  8  o 130.3579 11.88646  50.19364       8.709263  61.96672       15.79980  45.05502       10.43831  139.9870 18.87200 120.7289 14.45681 19.25806       23.77292 
1 1 1 23  1  9  o 146.0092 14.05807  71.22491       11.26747  58.67351       18.09554  79.17271       14.39954  132.3732 23.72898 159.6453 15.08155 -27.27216      28.11615 
1 1 1 23  1  10 o 156.9150 12.91919  81.44089       11.46711  63.89660       18.06686  93.27660       14.83925  140.4038 21.51580 173.4263 14.30707 -33.02254      25.83838 
1 1 1 23  1  11 o 84.86644 14.96656  26.47269       7.873225  13.16472       14.12576  32.47002       9.482768  67.88712 25.56589 101.8458 15.56847 -33.95866      29.93312 
1 1 1 23  1  12 o 85.24002 14.18523  28.13507       8.097215  4.921745       14.11198  39.52858       9.886620  57.98794 24.26789 112.4921 14.69534 -54.50416      28.37047 
1 1 1 23  1  13 o 79.21936 16.31210  20.31489       7.717432  25.66573       13.98063  17.96984       9.255311  85.42286 25.45554 73.01587 20.40474 12.40699       32.62419 
1 1 1 23  1  14 o 74.89136 15.87166  16.46016       7.200511  28.06456       13.50515  11.85122       8.511147  89.09437 24.55634 60.68835 20.11527 28.40602       31.74331 
1 1 1 23  1  15 o 74.41533 16.69720  18.45529       8.134746  22.83624       13.37922  15.88588       10.24621  80.25840 25.09879 68.57227 22.02808 11.68613       33.39439 
1 1 1 23  1  16 o 50.00757 15.34784  -0.6363060     8.877590  -8.384004      12.64205  6.901164       12.46935  43.13238 20.09170 56.88275 23.20664 -13.75037      30.69568 
1 1 1 23  1  17 o 59.79553 18.69387  5.258936       9.214297  -1.500272      28.69607  6.035958       9.729520  67.82596 31.12101 51.76511 20.72019 16.06085       37.38774 
1 1 1 23  1  18 o 126.3937 15.06674  53.93736       10.58481  58.80932       18.06344  51.38966       13.06241  127.5130 24.57758 125.2744 17.43471 2.238617       30.13348 
1 1 1 23  1  19 o 53.30916 23.16041  2.989694       13.73812  2.989694       13.73812  0.000000       0.000000  53.30916 23.16041 ?        ?        ?              ?        
1 1 1 23  1  20 o 41.59055 18.35557  -0.2205017     8.935513  -0.2205017     8.935513  0.000000       0.000000  41.59055 18.35557 ?        ?        ?              ?        
1 1 1 23  1  21 o 66.01239 16.51028  17.87057       8.409626  -28.42909      31.11830  21.51840       8.734632  54.82345 26.98013 77.20132 19.03762 -22.37788      33.02057 
1 1 1 23  1  22 o 53.23254 18.07695  -0.9335898     8.028622  20.37187       30.49696  -2.520136      8.322187  69.55581 31.97664 36.90926 16.87006 32.64655       36.15390 
1 1 1 23  1  23 o 54.62718 13.34835  10.23766       5.875513  2.959569       8.185328  17.97372       8.438933  41.82355 18.02349 67.43081 19.69435 -25.60725      26.69670 
1 1 1 23  1  24 o 49.99237 14.14513  8.612007       6.436888  14.18711       9.986676  4.649822       8.419028  56.97338 21.48760 43.01136 18.40166 13.96202       28.29025 
1 1 1 23  1  25 o 53.65319 17.57660  9.946414       6.377351  -39.93232      32.30201  11.96945       6.505395  ?        ?        53.65319 17.57660 ?              ?        
1 1 1 23  2  0  o 86.83475 13.00850  23.02861       6.755648  0.000000       0.000000  23.02861       6.755648  ?        ?        86.83475 13.00850 ?              ?        
1 1 1 23  2  1  o 67.52029 15.38861  14.57447       6.075788  0.000000       0.000000  14.57447       6.075788  ?        ?        67.52029 15.38861 ?              ?        
1 1 1 23  2  2  o 48.11034 13.32238  5.225059       5.192714  -7.975671      13.10865  7.682036       5.655351  45.77351 21.01413 50.44716 16.38136 -4.673649      26.64475 
1 1 1 23  2  3  o 99.83847 15.59980  30.62060       7.839349  35.52726       16.97562  29.29056       8.838211  102.1901 27.26937 97.48687 15.15905 4.703194       31.19960 
1 1 1 23  2  4  o 83.55240 15.67222  20.78599       6.476326  26.34959       15.73130  19.65063       7.106481  88.64520 27.13311 78.45961 15.69293 10.18559       31.34443 
1 1 1 23  2  5  o 100.4483 15.17831  34.37961       7.403933  29.40705       16.35840  35.66070       8.303074  92.96916 27.49643 107.9274 12.86356 -14.95819      30.35663 
1 1 1 23  2  6  o 171.5334 11.86431  94.10146       10.98495  85.67698       19.92752  97.77888       13.16599  164.2647 20.28443 178.8021 12.31217 -14.53740      23.72863 
1 1 1 23  2  7  o 68.05954 15.59499  14.44218       5.566076  9.090082       17.40261  15.05208       5.874666  67.56789 27.47363 68.55119 14.76533 -0.9832993     31.18998 
1 1 1 23  2  8  o 182.3353 13.91143  112.4741       13.40060  89.21660       23.96967  123.0484       16.16236  164.8290 24.31543 199.8415 13.52300 -35.01245      27.82286 
1 1 1 23  2  9  o 205.1496 16.14953  145.0900       17.88423  114.5070       30.64640  160.8836       22.02316  183.5346 27.91998 226.7645 16.23896 -43.22986      32.29906 
1 1 1 23  2  10 o 175.5788 12.46347  94.83466       11.70961  103.7282       22.56566  91.55745       13.69822  178.9908 21.08002 172.1667 13.30358 6.824066       24.92694 
1 1 1 23  2  11 o 119.2868 13.49921  37.53820       8.183019  63.05643       18.45451  31.29296       9.129613  138.5601 22.26989 100.0136 15.26325 38.54650       26.99842 
1 1 1 23  2  12 f 88.26842 14.69039  31.96090       7.401028  10.20195       16.06569  37.82253       8.338529  65.91525 26.54004 110.6216 12.60385 -44.70636      29.38079 
1 1 1 23  2  13 o 53.28235 15.04920  6.560096       6.664349  -0.9014668     14.68935  8.493963       7.478271  53.11483 23.48347 53.44987 18.82658 -0.3350449     30.09840 
1 1 1 23  2  14 o 94.00995 15.52586  26.46344       7.600664  40.14848       15.73099  22.29575       8.681223  106.2822 25.14187 81.73766 18.22349 24.54457       31.05172 
1 1 1 23  2  15 o 56.69841 13.80653  3.503109       6.342184  21.76494       11.18302  -5.155303      7.700274  78.93849 22.55997 34.45832 15.92257 44.48017       27.61305 
1 1 1 23  2  16 o 112.1940 20.63434  37.83862       9.388314  63.33722       30.78886  35.22473       9.857780  119.3555 38.16845 105.0326 15.69310 14.32295       41.26868 
1 1 1 23  2  17 o 46.75727 14.69840  -0.5891706     6.450274  4.269642       15.03899  -1.684479      7.140389  57.09701 24.51552 36.41753 16.22223 20.67948       29.39679 
1 1 1 23  2  18 o 57.97922 16.34858  7.657262       7.484580  13.65650       15.31235  5.773978       8.579304  66.60615 26.20656 49.35229 19.55301 17.25385       32.69716 
1 1 1 23  2  19 o 93.71873 25.58867  33.60831       14.74550  33.60831       14.74550  0.000000       0.000000  93.71873 25.58867 ?        ?        ?              ?        
1 1 1 23  2  20 o 40.88452 19.43148  -10.77329      12.92669  -10.77329      12.92669  0.000000       0.000000  40.88452 19.43148 ?        ?        ?              ?        
1 1 1 23  2  21 o 49.76410 16.73708  1.026255       7.582034  -23.01675      33.72261  2.306362       7.781259  57.78617 28.36781 41.74202 17.77038 16.04414       33.47416 
1 1 1 23  2  22 o 49.61841 17.82331  -9.523877      7.272809  25.85540       32.87836  -11.34408      7.457550  71.33635 32.94154 27.90047 13.62120 43.43588       35.64663 
1 1 1 23  2  23 o 60.38485 16.07764  15.62176       8.148019  10.97867       13.09400  18.55578       10.40879  54.98840 23.21380 65.78130 22.25044 -10.79291      32.15529 
1 1 1 23  2  24 o 54.14966 15.38612  11.74087       7.751630  6.372504       10.36313  18.55964       11.67946  46.48097 20.15453 61.81835 23.25350 -15.33738      30.77223 
1 1 1 23  2  25 o 44.52407 12.95537  4.369585       5.872296  15.26774       9.367574  -2.685556      7.537088  56.37300 20.89951 32.67514 15.31591 23.69786       25.91074 
1 1 1 23  3  0  o 33.10195 13.78605  0.8516251      4.522872  0.000000       0.000000  0.8516251      4.522872  ?        ?        33.10195 13.78605 ?              ?        
1 1 1 23  3  1  o 152.4028 18.66251  72.74082       17.01020  0.000000       0.000000  72.74082       17.01020  ?        ?        152.4028 18.66251 ?              ?        
1 1 1 23  3  2  o 181.4113 20.04382  105.3620       20.28011  67.93650       26.14876  161.8533       32.12612  138.9126 32.11662 223.9100 23.99046 -84.99738      40.08764 
1 1 1 23  3  3  o 61.36169 15.34206  10.79504       5.715214  6.494711       15.53939  11.46774       6.145991  62.88644 25.80973 59.83693 16.59437 3.049519       30.68412 
1 1 1 23  3  4  o 75.27089 15.00651  21.08925       6.692025  1.169924       18.26566  24.17752       7.192103  61.80785 26.77892 88.73392 13.55252 -26.92608      30.01302 
1 1 1 23  3  5  o 127.1479 16.70720  66.43025       9.740187  32.04916       20.64936  76.26897       11.04628  96.22096 31.30490 158.0748 11.68441 -61.85387      33.41440 
1 1 1 23  3  6  o 171.0927 18.67678  103.0956       16.01986  86.07853       29.88774  109.9553       18.97599  154.6265 33.30327 187.5590 16.91687 -32.93254      37.35356 
1 1 1 23  3  7  o 115.6558 16.39822  40.85517       7.701430  49.34399       21.60661  39.61971       8.242829  117.5790 30.47542 113.7326 12.11839 3.846382       32.79644 
1 1 1 23  3  8  o 195.9745 14.22747  129.4849       14.68944  106.8392       26.70040  139.3143       17.59087  179.6183 24.85540 212.3306 13.85251 -32.71228      28.45493 
1 1 1 23  3  9  o 49.74381 15.19891  1.455355       5.085674  7.199080       16.56160  0.8573570      5.343863  64.04015 26.50132 35.44747 14.88986 28.59269       30.39783 
1 1 1 23  3  10 o 69.66479 13.90963  19.27970       5.765953  -10.49424      19.32543  22.18915       6.041106  54.34731 25.15215 84.98227 11.88617 -30.63496      27.81926 
1 1 1 23  3  11 o 157.9680 14.56371  73.55283       10.41275  93.83478       26.00777  69.68108       11.36325  165.7481 26.23665 150.1879 12.65090 15.56012       29.12743 
1 1 1 23  3  12 o 89.51743 16.30801  15.85981       6.090317  50.50507       19.37427  12.06090       6.415541  118.3743 27.83453 60.66052 17.00128 57.71382       32.61602 
1 1 1 23  3  13 o 106.7746 16.56166  48.37352       9.262956  20.84900       20.22720  55.67755       10.41975  79.73132 30.45726 133.8179 13.01958 -54.08657      33.12331 
1 1 1 23  3  14 o 151.0303 12.53003  66.55698       10.47685  93.58237       19.91486  56.21515       12.31941  168.8794 19.71761 133.1811 15.46682 35.69830       25.06006 
1 1 1 23  3  15 o 66.69447 15.39218  15.92347       5.394714  -8.095982      23.77035  17.22782       5.539255  60.11541 27.84752 73.27353 13.12221 -13.15812      30.78436 
1 1 1 23  3  16 o 90.75041 16.42336  26.84159       6.646352  31.31162       19.15670  26.22989       7.086533  89.99162 30.18678 91.50921 12.94860 -1.517593      32.84673 
1 1 1 23  3  17 o 122.1408 16.05610  53.19545       8.465111  50.09330       20.46199  53.83600       9.298093  112.8706 29.85338 131.4109 11.83085 -18.54030      32.11220 
1 1 1 23  3  18 o 106.2447 28.14747  44.17250       18.17082  44.17250       18.17082  0.000000       0.000000  106.2447 28.14747 ?        ?        ?              ?        
1 1 1 23  3  19 o 131.1219 19.67522  58.91071       15.42913  58.91071       15.42913  0.000000       0.000000  131.1219 19.67522 ?        ?        ?              ?        
1 1 1 23  3  20 o 45.81734 13.12740  2.329899       6.733778  -19.66394      13.02279  10.35637       7.867122  36.28782 17.77602 55.34685 19.32169 -19.05903      26.25480 
1 1 1 23  3  21 o 57.65852 15.83484  5.958914       8.367437  23.84131       13.87403  -4.263747      10.48991  75.30112 25.68750 40.01592 18.52353 35.28519       31.66968 
1 1 1 23  3  22 o 48.78799 15.07718  4.746869       8.217771  -28.28145      23.41268  9.387647       8.776135  45.41892 22.54158 52.15706 20.02904 -6.738136      30.15436 
1 1 1 23  3  23 o 49.09113 16.11736  5.171131       7.005264  -8.388620      33.38713  5.795578       7.164751  54.27993 26.93576 43.90232 17.70714 10.37761       32.23473 
1 1 1 23  3  24 o 54.96471 13.93271  13.21442       7.231931  -3.215044      12.96751  20.63121       8.712696  40.87662 19.43776 69.05280 19.96635 -28.17618      27.86542 
1 1 1 23  3  25 f 32.45332 11.08217  -7.050569      6.583150  -14.54939      10.89355  -2.736539      8.262561  31.23734 15.48113 33.66932 15.86166 -2.431980      22.16434 
1 1 1 23  4  0  o 183.8104 14.26813  109.9274       13.57232  100.5744       26.22197  113.3500       15.86244  175.5808 24.97135 192.0400 13.81121 -16.45924      28.53625 
1 1 1 23  4  1  o 106.0419 13.51147  37.26816       7.992298  30.97476       12.82599  41.26305       10.21881  96.45947 22.62433 115.6244 14.77763 -19.16489      27.02293 
1 1 1 23  4  2  o 112.6046 13.44961  40.52933       8.476913  40.46210       14.03084  40.56797       10.63788  110.7846 21.95273 114.4246 15.54495 -3.640091      26.89922 
1 1 1 23  4  3  o 68.86861 12.79835  18.04807       6.219253  -4.317957      13.31932  24.28412       7.033032  48.80279 21.91681 88.93443 13.22289 -40.13165      25.59671 
1 1 1 23  4  4  o 84.01785 14.10820  25.44186       6.075562  16.53189       13.79256  27.58694       6.767508  73.04132 25.57870 94.99439 11.91200 -21.95307      28.21640 
1 1 1 23  4  5  o 132.1786 12.09225  47.39946       8.043154  69.48237       18.07140  41.94438       8.981820  147.4815 20.48839 116.8757 12.84973 30.60587       24.18450 
1 1 1 23  4  6  o 119.0107 15.98750  42.27290       7.954197  53.71911       21.39921  40.43790       8.568094  123.2342 29.43855 114.7872 12.48086 8.447037       31.97499 
1 1 1 23  4  7  o 81.04816 15.79704  23.14929       5.940924  13.09483       19.50686  24.17722       6.237226  73.25217 29.33243 88.84414 11.73860 -15.59196      31.59408 
1 1 1 23  4  8  o 86.69034 15.53325  21.64060       5.927869  29.57802       17.01057  20.54345       6.324304  91.75317 28.23653 81.62750 12.95478 10.12567       31.06651 
1 1 1 23  4  9  o 281.2259 21.21929  293.4323       31.28069  228.7893       54.83158  324.6212       38.08648  245.1971 37.39118 317.2547 20.07320 -72.05762      42.43859 
1 1 1 23  4  10 o 110.8492 15.56429  34.58236       6.712310  50.96991       20.33420  32.57830       7.110904  118.7262 28.90781 102.9722 11.54672 15.75401       31.12857 
1 1 1 23  4  11 o 56.18106 15.23193  8.652308       5.100548  -5.083038      19.73097  9.635895       5.280015  57.79213 26.24415 54.57000 15.46906 3.222130       30.46387 
1 1 1 23  4  12 o 52.10905 15.90473  2.945290       4.795104  8.421346       19.12336  2.577892       4.953348  66.90611 28.13903 37.31200 14.83363 29.59411       31.80946 
1 1 1 23  4  13 o 40.38914 13.74061  -2.340726      4.592987  -12.92918      18.87288  -1.674131      4.735355  51.38895 24.13499 29.38932 13.14229 21.99963       27.48122 
1 1 1 23  4  14 o 70.74682 17.11874  13.63061       4.861779  17.36423       23.16055  13.45850       4.972571  76.95642 31.53818 64.53722 13.32470 12.41920       34.23747 
1 1 1 23  4  15 o 63.75823 16.58879  11.83265       5.120805  1.513151       24.80857  12.29189       5.233509  66.30836 29.83321 61.20810 14.51657 5.100266       33.17757 
1 1 1 23  4  16 o 96.16302 15.59846  33.40548       6.636732  29.48886       17.72457  34.04415       7.157417  87.62730 29.02740 104.6987 11.43059 -17.07145      31.19692 
1 1 1 23  4  17 o 65.22528 16.47251  14.71396       8.096466  5.632286       16.56749  17.56339       9.280105  59.65012 25.67396 70.80044 20.64516 -11.15032      32.94502 
1 1 1 23  4  18 o 89.66359 15.93456  29.77309       7.786669  26.37012       16.53731  30.74246       8.826313  81.83684 28.04422 97.49035 15.13810 -15.65351      31.86911 
1 1 1 23  4  19 o 85.33908 18.57596  29.45353       11.64829  13.53783       17.25078  42.79134       15.79204  65.65159 27.09776 105.0266 25.41607 -39.37498      37.15193 
1 1 1 23  4  20 o 62.27561 17.81768  13.03409       10.27729  11.71521       14.07036  14.54250       15.04734  60.45996 24.65711 64.09126 25.72754 -3.631302      35.63536 
1 1 1 23  4  21 o 54.38904 15.18245  9.974149       7.317897  0.9371971      15.21468  12.69392       8.346772  50.27697 22.91394 58.50112 19.92431 -8.224152      30.36489 
1 1 1 23  4  22 o 47.06018 16.64879  -7.988237      9.491859  6.100441       31.50246  -9.394988      9.954466  59.81266 28.91932 34.30770 16.50460 25.50496       33.29758 
1 1 1 23  4  23 o 58.81301 17.88765  2.053878       6.484824  52.85739       23.01421  -2.327648      6.758682  85.30042 32.51096 32.32560 14.93014 52.97481       35.77530 
1 1 1 23  4  24 o 36.70695 11.95721  0.3570385      5.591358  -6.247352      12.11266  2.145425       6.303094  37.53013 18.09287 35.88377 15.63801 1.646362       23.91441 
1 1 1 23  5  0  o 212.4381 14.89240  139.7435       18.92096  0.000000       0.000000  139.7435       18.92096  ?        ?        212.4381 14.89240 ?              ?        
1 1 1 23  5  1  o 39.81852 11.71264  -0.9580944     5.400051  -17.72927      10.02092  5.905074       6.410440  32.24969 15.75436 47.38735 17.33619 -15.13765      23.42527 
1 1 1 23  5  2  o 77.54677 13.28556  21.36940       6.318707  10.95486       10.88191  26.66703       7.761155  62.13013 22.60882 92.96340 13.95944 -30.83327      26.57113 
1 1 1 23  5  3  o 65.00549 11.29723  15.58772       5.913194  -11.77709      11.63189  25.12413       6.866671  39.55817 18.69191 90.45280 12.69340 -50.89463      22.59447 
1 1 1 23  5  4  o 60.12086 14.61490  9.270003       4.981394  14.18537       12.71430  8.378654       5.414249  68.55409 24.50481 51.68763 15.93411 16.86647       29.22980 
1 1 1 23  5  5  o 128.5181 13.42497  56.72887       8.445520  45.73065       16.22528  60.81608       9.891085  116.1313 24.14855 140.9050 11.73738 -24.77372      26.84993 
1 1 1 23  5  6  o 47.56759 14.16881  3.645134       4.829056  -1.754451      15.10442  4.259892       5.096548  53.75441 23.78726 41.38077 15.40088 12.37364       28.33763 
1 1 1 23  5  7  o 48.31673 12.61977  6.610306       4.859813  -26.15922      16.39679  9.766206       5.088449  41.57561 20.27541 55.05785 15.03136 -13.48224      25.23954 
1 1 1 23  5  8  o 94.97470 16.12468  21.54701       6.076628  46.12402       19.56462  18.92299       6.392796  113.1032 28.83587 76.84617 14.44001 36.25707       32.24936 
1 1 1 23  5  9  o 84.93488 16.06475  26.12395       6.027674  16.24313       20.33756  27.07548       6.311241  75.95200 30.10069 93.91776 11.23623 -17.96576      32.12950 
1 1 1 23  5  10 o 178.6296 11.80824  80.50537       10.08259  141.0780       25.05419  68.79987       11.01380  208.0716 20.13359 149.1875 12.34407 58.88411       23.61647 
1 1 1 23  5  11 o 115.1172 16.39567  34.27204       8.400761  65.84396       22.38663  29.09745       9.063088  134.3495 28.73136 95.88493 15.80445 38.46461       32.79133 
1 1 1 23  5  12 o 89.06116 15.93337  24.80997       5.975363  29.86761       18.36831  24.21140       6.319070  89.68906 29.54212 88.43326 11.94789 1.255798       31.86673 
1 1 1 23  5  13 o 123.7394 19.85697  68.93365       10.09247  35.44519       32.84182  72.42599       10.60567  94.51298 37.98419 152.9658 11.59305 -58.45280      39.71395 
1 1 1 23  5  14 o 80.48468 18.81650  17.33204       5.314453  27.63894       29.37459  16.98325       5.403625  87.11745 35.58884 73.85191 12.23424 13.26554       37.63300 
1 1 1 23  5  15 o 53.36581 17.68985  0.7339928      4.670057  11.39631       27.71177  0.4223337      4.737818  74.21709 32.55410 32.51455 13.85477 41.70254       35.37971 
1 1 1 23  5  16 o 55.26311 16.73158  0.6229596      7.159259  17.94337       18.83263  -2.302946      7.740375  73.38058 29.00231 37.14564 16.69278 36.23495       33.46316 
1 1 1 23  5  17 o 67.83119 17.13545  12.99847       6.654891  22.75186       18.00368  11.45492       7.162152  77.43543 28.92101 58.22695 18.38667 19.20848       34.27090 
1 1 1 23  5  18 o 72.02226 16.44100  17.13984       6.674035  22.87381       16.21963  15.97112       7.322684  76.30416 27.62740 67.74037 17.83123 8.563789       32.88200 
1 1 1 23  5  19 o 59.70956 17.71839  9.780702       10.61442  11.72577       16.03437  8.263461       14.16159  62.14044 25.92503 57.27869 24.15902 4.861748       35.43678 
1 1 1 23  5  20 o 167.7245 15.90574  105.8384       15.54493  110.7537       24.88910  102.6947       19.90462  166.7888 24.95147 168.6602 19.73309 -1.871368      31.81148 
1 1 1 23  5  21 o 53.79060 17.36555  7.140043       6.086194  -19.20572      47.75667  7.574999       6.136229  60.33167 30.28079 47.24955 17.00952 13.08212       34.73111 
1 1 1 23  5  22 o 49.99902 16.79906  5.126829       6.341365  -5.405458      45.75903  5.333062       6.403149  57.74695 29.07093 42.25108 16.84384 15.49587       33.59812 
1 1 1 23  5  23 o 60.16663 17.89174  17.61842       8.704309  27.91930       45.82533  17.23286       8.865712  58.28569 29.30952 62.04758 20.52826 -3.761898      35.78348 
1 1 1 23  5  24 o 39.74628 13.09702  -0.1833944     5.703272  11.28524       13.35528  -2.741363      6.307315  49.56789 22.12514 29.92467 14.02161 19.64322       26.19403 
1 1 1 23  6  0  o 188.6219 18.05499  112.5387       20.36741  112.5387       20.36741  0.000000       0.000000  188.6219 18.05499 ?        ?        ?              ?        
1 1 1 23  6  1  o 45.47689 12.27402  4.907913       4.597412  2.531989       7.806274  6.169618       5.688612  44.27105 18.24574 46.68273 16.42251 -2.411674      24.54803 
1 1 1 23  6  2  o 70.44616 12.55273  17.38109       5.284821  10.39268       9.812691  20.23631       6.272183  59.84798 21.51345 81.04433 12.94046 -21.19635      25.10546 
1 1 1 23  6  3  o 161.3713 12.80451  85.97137       10.90807  46.94562       15.10881  128.4594       15.76477  118.5938 22.11563 204.1488 12.91203 -85.55494      25.60902 
1 1 1 23  6  4  o 36.06221 11.67811  -2.116863      4.295122  -4.254029      10.55693  -1.692924      4.701864  42.72678 19.31997 29.39764 13.12448 13.32914       23.35622 
1 1 1 23  6  5  o 56.78937 10.93512  12.17948       4.566370  -8.251816      10.84189  16.58538       5.034709  40.03689 18.63525 73.54185 11.44705 -33.50497      21.87024 
1 1 1 23  6  6  o 91.36070 13.73634  28.66247       6.133733  24.59535       13.37698  29.74523       6.902076  84.33990 24.84233 98.38150 11.73059 -14.04160      27.47268 
1 1 1 23  6  7  o 85.72223 13.96111  24.44875       5.677659  23.15038       13.71409  24.71731       6.237294  81.78898 25.38375 89.65549 11.63250 -7.866508      27.92221 
1 1 1 23  6  8  o 209.2222 10.39044  130.6588       11.35455  150.7830       23.02873  124.1950       13.05128  217.2187 17.72665 201.2258 10.84484 15.99283       20.78087 
1 1 1 23  6  9  o 89.21777 17.04376  20.51251       5.823814  37.96739       21.08321  19.07063       6.059584  100.0604 31.54103 78.37516 12.92760 21.68523       34.08753 
1 1 1 23  6  10 o 185.6906 13.93082  122.2336       13.56109  86.83566       23.41441  140.1013       16.63526  159.2580 24.58305 212.1233 13.11278 -52.86526      27.86164 
1 1 1 23  6  11 o 50.79608 14.98730  1.759511       4.674261  13.66091       15.36879  0.5464068      4.906704  68.22109 26.42140 33.37107 14.15576 34.85002       29.97459 
1 1 1 23  6  12 o 98.06776 15.74932  32.85189       6.238687  32.82072       18.54665  32.85587       6.624729  92.87818 29.61560 103.2573 10.72756 -10.37916      31.49864 
1 1 1 23  6  13 o 79.31686 18.60646  19.97372       5.379084  6.372885       36.66694  20.27287       5.437918  77.70804 35.47620 80.92569 11.23569 -3.217651      37.21292 
1 1 1 23  6  14 o 106.5472 18.71733  40.44971       9.525192  43.34575       24.41752  39.92990       10.34477  101.4157 34.08030 111.6787 15.48831 -10.26303      37.43467 
1 1 1 23  6  15 o 125.6729 16.74923  40.98540       9.399488  85.89719       25.06796  33.63802       10.13924  149.6592 29.05480 101.6866 16.67229 47.97260       33.49846 
1 1 1 23  6  16 o 95.06580 18.23981  30.59869       7.361616  38.38482       24.57542  29.83116       7.715932  93.18060 33.96584 96.95101 13.30729 -3.770416      36.47962 
1 1 1 23  6  17 o 56.95417 16.75849  7.094581       6.409860  11.61215       20.22098  6.589934       6.758399  66.27792 28.44146 47.63042 17.73333 18.64750       33.51698 
1 1 1 23  6  18 o 108.0133 18.21351  52.27378       12.19287  30.10353       21.92072  62.20580       14.67197  81.37274 31.54358 134.6539 18.21894 -53.28119      36.42701 
1 1 1 23  6  19 o 86.46582 18.31816  33.19910       10.40900  26.07640       19.17589  36.17450       12.39387  75.49062 29.43607 97.44103 21.81142 -21.95042      36.63633 
1 1 1 23  6  20 o 57.71704 17.68137  9.601049       9.866477  16.34409       20.37402  7.535243       11.27701  63.85666 27.96387 51.57743 21.64592 12.27923       35.36275 
1 1 1 23  6  21 o 67.97676 18.50654  17.77679       6.620522  39.07641       43.98699  17.28309       6.696810  67.78316 33.08975 68.17037 16.58423 -0.3872147     37.01308 
1 1 1 23  6  22 o 80.91012 17.89385  31.96815       7.642833  62.16832       41.75318  30.92117       7.774186  68.04459 32.99411 93.77564 13.86177 -25.73105      35.78770 
1 1 1 23  6  23 o 48.68812 16.65807  5.291134       6.032637  45.18777       39.99968  4.362532       6.102438  58.71625 29.19538 38.66000 16.04977 20.05625       33.31614 
1 1 1 23  7  0  o 101.2522 14.54819  31.94518       8.809672  31.94518       8.809672  0.000000       0.000000  101.2522 14.54819 ?        ?        ?              ?        
1 1 1 23  7  1  o 158.1278 10.18612  77.71386       9.492435  78.81905       14.76025  76.93439       12.39584  158.5568 15.56548 157.6989 13.14321 0.8579254      20.37224 
1 1 1 23  7  2  o 183.7534 10.94676  110.3954       11.31974  89.20026       18.28670  123.5621       14.41308  167.1443 18.29353 200.3625 12.02802 -33.21823      21.89352 
1 1 1 23  7  3  o 85.23393 11.48414  23.44651       5.650031  24.41987       7.459939  22.13697       8.652805  88.57655 14.08219 81.89131 18.14481 6.685242       22.96828 
1 1 1 23  7  4  o 173.4106 12.16042  105.7880       10.58622  73.63649       19.54926  119.1279       12.59229  149.5801 21.85296 197.2412 10.67483 -47.66109      24.32085 
1 1 1 23  7  5  o 91.96843 12.11683  27.50356       6.478729  23.20461       9.224493  31.68850       9.101361  83.45950 18.91759 100.4774 15.14579 -17.01785      24.23365 
1 1 1 23  7  6  o 61.80527 12.88890  12.98616       4.775117  9.179527       9.982352  14.11567       5.437602  57.52711 21.52543 66.08343 14.18275 -8.556320      25.77780 
1 1 1 23  7  7  o 93.35411 11.69718  27.58746       5.557362  29.28585       11.03038  27.00968       6.433571  93.08925 20.37799 93.61897 11.49058 -0.5297165     23.39436 
1 1 1 23  7  8  o 63.83242 12.90411  14.66615       5.011936  7.339595       10.72230  16.71448       5.669421  55.54903 21.90625 72.11581 13.64480 -16.56678      25.80822 
1 1 1 23  7  9  o 118.8062 11.64804  44.75132       8.040905  46.48755       13.08095  43.69682       10.19438  119.7794 18.26042 117.8330 14.46597 1.946426       23.29608 
1 1 1 23  7  10 o 125.8261 13.77941  59.51712       8.185923  38.79036       15.57421  67.42889       9.622266  103.7600 25.32069 147.8923 10.87891 -44.13233      27.55881 
1 1 1 23  7  11 o 145.9543 12.07436  66.23940       10.53968  0.000000       0.000000  66.23940       10.53968  ?        ?        145.9543 12.07436 ?              ?        
1 1 1 23  7  12 o 140.9761 20.81595  81.31093       9.312105  66.27669       34.39465  82.50013       9.673389  118.1194 40.44437 163.8327 9.872604 -45.71333      41.63191 
1 1 1 23  7  13 o 129.2408 20.26801  66.07644       14.02293  56.82634       27.25871  69.40546       16.35275  113.7344 35.86549 144.7473 18.89009 -31.01290      40.53602 
1 1 1 23  7  14 o 81.72882 32.03645  25.55974       22.80472  25.55974       22.80472  0.000000       0.000000  81.72882 32.03645 ?        ?        ?              ?        
1 1 1 23  7  15 o 176.3521 17.82557  124.7066       13.25248  91.27612       28.74769  133.7283       14.93398  146.5241 33.53096 206.1801 12.11107 -59.65602      35.65114 
1 1 1 23  7  16 o 90.32098 16.17471  33.96199       7.168549  20.87316       20.66598  35.75229       7.643104  74.29180 30.03471 106.3502 12.01670 -32.05835      32.34942 
1 1 1 23  7  17 o 95.66861 19.38097  36.01434       10.71852  44.20375       20.98236  33.12272       12.46804  97.70507 31.53688 93.63215 22.53693 4.072922       38.76194 
1 1 1 23  7  18 o 63.95300 18.11046  10.45864       9.736045  29.76037       18.63824  3.215297       11.41764  79.70216 29.49345 48.20383 21.02596 31.49833       36.22092 
1 1 1 23  7  19 o 62.36501 17.57276  15.96960       10.20146  5.999724       19.59319  19.67752       11.94884  56.50598 25.84903 68.22404 23.81249 -11.71806      35.14551 
1 1 1 23  7  20 o 58.17323 17.50650  10.76224       5.818674  18.15969       38.66324  10.59081       5.885708  62.98468 30.80596 53.36177 16.64041 9.622913       35.01301 
1 1 1 23  7  21 f 93.13399 19.25293  36.09246       7.609969  76.53828       30.24233  33.35834       7.862978  88.28000 36.09258 97.98798 13.41739 -9.707985      38.50586 
1 1 1 23  7  22 o 57.15834 16.38705  11.88279       5.052429  37.12379       29.30834  11.10971       5.129219  60.79911 28.99787 53.51758 15.27302 7.281525       32.77410 
1 1 1 23  8  0  f 145.2545 10.36684  66.39265       8.961465  62.26640       13.04353  70.08167       12.33314  140.5620 15.51604 149.9469 13.75276 -9.384857      20.73369 
1 1 1 23  8  1  o 124.7210 10.85997  48.98758       8.100488  48.82851       11.46342  49.14622       11.44824  124.5036 15.39521 124.9383 15.32134 -0.4347000     21.71994 
1 1 1 23  8  2  o 121.6438 10.24974  46.25167       7.443058  48.22150       10.93401  44.55065       10.16063  123.9531 14.74944 119.3345 14.23668 4.618652       20.49949 
1 1 1 23  8  3  o 106.0259 10.42546  35.31905       6.608141  35.98311       9.281154  34.63631       9.410841  107.1249 14.48656 104.9269 14.99668 2.197937       20.85092 
1 1 1 23  8  4  o 83.96254 11.10468  22.37127       5.374431  14.42683       7.189845  32.43167       8.090874  65.87794 17.81868 102.0471 13.25709 -36.16920      22.20936 
1 1 1 23  8  5  f 126.8373 10.00287  51.11087       7.441430  40.70851       10.63881  61.07518       10.41239  113.3493 15.69379 140.3253 12.40704 -26.97598      20.00574 
1 1 1 23  8  6  o 43.69988 17.94296  2.911680       7.514307  2.911680       7.514307  0.000000       0.000000  43.69988 17.94296 ?        ?        ?              ?        
1 1 1 23  8  7  o 129.6067 9.948565  55.30773       7.105417  45.12543       11.99072  60.81819       8.820968  118.5711 16.90908 140.6422 10.48707 -22.07104      19.89713 
1 1 1 23  8  8  o 187.3829 11.14617  111.9242       12.35312  111.8039       18.87093  112.0144       16.34085  186.4075 16.92714 188.3583 14.50586 -1.950745      22.29234 
1 1 1 23  8  9  o 61.35107 12.69374  11.68874       4.567999  14.96909       8.686269  10.43473       5.370614  66.39771 20.12820 56.30442 15.47189 10.09330       25.38747 
1 1 1 23  8  10 o 42.75676 13.81943  -1.204326      4.544386  2.946947       15.04603  -1.621033      4.767016  56.04369 24.29300 29.46983 13.18166 26.57387       27.63885 
1 1 1 23  8  11 o 98.13574 16.40507  36.27314       6.977632  29.35342       20.01855  37.23009       7.444497  86.78569 30.77736 109.4858 11.36924 -22.70011      32.81014 
1 1 1 23  8  12 o 65.61262 13.81625  14.72054       5.783673  15.53790       8.834778  14.10753       7.651035  66.98112 20.29830 64.24412 18.74925 2.737000       27.63251 
1 1 1 23  8  13 o 37.55285 12.10968  -1.755138      5.196775  -8.562000      11.62256  -0.5423541E-01 5.809893  40.37877 18.95631 34.72692 15.07433 5.651840       24.21936 
1 1 1 23  8  14 o 78.03285 14.14102  19.34019       5.747481  26.55598       12.38013  17.35769       6.489166  84.20229 23.62345 71.86342 15.55010 12.33887       28.28203 
1 1 1 23  8  15 o 63.45890 16.75478  14.09567       8.488306  11.94130       14.01650  15.34336       10.66673  61.79287 24.82157 65.12492 22.51179 -3.332050      33.50957 
1 1 1 23  8  16 o 56.59677 15.69644  2.907507       8.459126  23.63732       14.15938  -8.597526      10.54850  75.92437 25.95008 37.26917 17.66655 38.65520       31.39289 
1 1 1 23  8  17 o 62.62061 16.04450  15.09634       7.975846  18.51122       10.46253  10.35843       12.32372  68.56049 22.28208 56.68073 23.09139 11.87975       32.08899 
1 1 1 23  8  18 o 61.81680 16.93613  15.48908       9.128442  11.00138       13.27754  19.51161       12.57058  56.44835 23.57429 67.18525 24.32247 -10.73690      33.87225 
1 1 1 23  8  19 o 44.72392 13.10638  5.910976       5.344972  -8.783419      15.35770  7.936155       5.701408  42.36311 20.41014 47.08474 16.44794 -4.721630      26.21276 
1 1 1 23  8  20 o 38.95671 12.01248  2.748300       5.210317  -19.62248      14.90855  5.860827       5.560982  36.15954 17.95319 41.75389 15.96503 -5.594353      24.02497 
1 1 1 23  8  21 o 36.45289 15.16486  3.469264       5.464210  0.000000       0.000000  3.469264       5.464210  ?        ?        36.45289 15.16486 ?              ?        
1 1 1 23  9  0  o 145.3433 10.56012  66.57291       9.167544  69.86616       13.38500  63.66295       12.58197  148.6582 15.05508 142.0283 14.81246 6.629852       21.12024 
1 1 1 23  9  1  o 111.9992 10.92898  39.65841       7.263490  38.77624       9.649519  40.81173       11.03323  110.9333 14.54445 113.0651 16.31654 -2.131744      21.85796 
1 1 1 23  9  2  o 47.00073 13.05379  4.562279       5.201912  3.124030       6.511825  7.098707       8.647626  41.84759 16.88011 52.15387 19.91653 -10.30628      26.10759 
1 1 1 23  9  3  o 54.49106 12.30148  9.179753       4.869528  13.94736       6.722625  3.917015       7.063087  64.70285 17.11065 44.27927 17.67855 20.42358       24.60296 
1 1 1 23  9  4  o 86.12071 11.07053  23.71474       5.459976  15.24543       7.316400  34.35971       8.202489  67.39287 17.86384 104.8485 13.08088 -37.45568      22.14105 
1 1 1 23  9  5  o 81.07270 11.07623  21.25091       5.227124  11.78631       7.053103  32.78346       7.785596  59.64727 18.14999 102.4981 12.70076 -42.85086      22.15246 
1 1 1 23  9  6  o 87.85352 12.90974  25.59997       6.493791  28.25765       10.08519  23.71772       8.487342  91.37904 19.07042 84.32800 17.40587 7.051041       25.81947 
1 1 1 23  9  7  o 34.81185 10.70950  -0.3193055     4.165674  -0.6722984     6.044538  0.000000       5.748881  34.75549 15.22542 34.86822 15.06521 -0.1127357     21.41901 
1 1 1 23  9  8  o 70.54579 14.14903  17.37514       6.220743  15.27365       9.992401  18.70502       7.948996  66.82275 21.77857 74.26883 18.06860 -7.446075      28.29806 
1 1 1 23  9  9  o 80.25172 11.46671  22.89770       6.120516  3.211544       8.867999  40.80554       8.457983  46.33118 19.30048 114.1723 12.38682 -67.84108      22.93342 
1 1 1 23  9  10 o 74.76731 18.96103  19.30188       8.490940  19.30188       8.490940  0.000000       0.000000  74.76731 18.96103 ?        ?        ?              ?        
1 1 1 23  9  11 o 100.9207 19.28873  35.08385       11.21767  35.08385       11.21767  0.000000       0.000000  100.9207 19.28873 ?        ?        ?              ?        
1 1 1 23  9  12 o 52.06374 14.95345  5.913818       7.402236  2.312522       10.40321  9.606740       10.53472  47.32358 20.35650 56.80390 21.90970 -9.480320      29.90689 
1 1 1 23  9  13 o 94.37382 16.36569  33.75414       9.240468  38.37275       12.71156  28.57854       13.45620  102.9745 21.34173 85.77312 24.81680 17.20140       32.73138 
1 1 1 23  9  14 o 71.89787 16.00797  17.56236       8.213552  8.049590       10.66834  31.40788       12.87058  53.72047 21.62817 90.07528 23.60599 -36.35481      32.01594 
1 1 1 23  9  15 o 54.18964 15.29716  6.843683       7.868754  -0.6314587     10.50579  16.39578       11.87595  43.20314 19.42811 65.17614 23.63389 -21.97300      30.59432 
1 1 1 23  9  16 o 43.83596 13.04698  3.853634       5.869508  -8.649220      12.90457  7.114897       6.590706  40.64443 19.34549 47.02750 17.51134 -6.383072      26.09396 
1 1 1 23  9  17 o 86.73143 15.51496  31.92836       7.289900  28.78163       16.53077  32.68805       8.122341  75.16943 27.78397 98.29343 13.81689 -23.12400      31.02991 
1 1 1 23  9  18 o 48.73091 13.30645  8.647384       5.235243  5.637700       11.07538  9.513350       5.940852  47.13974 20.63109 50.32207 16.81085 -3.182335      26.61290 
1 1 1 23  9  19 o 33.53341 11.11789  -2.368665      5.290260  -29.02188      14.79649  1.537817       5.664697  32.83647 16.53058 34.23034 14.87179 -1.393871      22.23579 
1 1 1 23  9  20 o 108.0761 13.13950  41.62070       8.492880  0.000000       0.000000  41.62070       8.492880  ?        ?        108.0761 13.13950 ?              ?        
1 1 1 23  10 0  o 33.81710 10.63134  -5.195830      4.641362  -11.70311      6.188648  3.169651       7.016841  24.80917 12.17369 42.82504 17.43281 -18.01586      21.26268 
1 1 1 23  10 1  o 116.5315 11.50870  42.53158       7.629147  58.61547       11.94705  31.45661       9.913708  135.8944 14.69984 97.16862 17.71200 38.72576       23.01740 
1 1 1 23  10 2  o 61.94082 13.26765  12.30053       5.273703  9.786266       6.745256  16.25418       8.458486  54.98079 17.89218 68.90086 19.59572 -13.92007      26.53530 
1 1 1 23  10 3  o 93.19014 11.90556  28.38226       6.363463  27.97617       8.237073  28.98338       10.02172  93.83297 14.67814 92.54730 18.74891 1.285667       23.81112 
1 1 1 23  10 4  o 79.20431 11.47834  20.69318       5.250984  17.79093       7.176095  24.03813       7.704005  72.86774 16.80925 85.54087 15.63518 -12.67313      22.95669 
1 1 1 23  10 5  o 94.27405 11.37587  29.61672       6.118027  34.78181       8.372220  23.69791       8.962282  105.0634 13.32425 83.48469 18.44197 21.57873       22.75175 
1 1 1 23  10 6  o 55.79211 10.67844  7.098514       4.395654  -1.089318      5.570717  20.60735       7.155428  32.69683 14.45860 78.88740 15.71831 -46.19056      21.35688 
1 1 1 23  10 7  o 101.7571 12.35314  35.81583       7.032084  26.40177       10.59484  43.22861       9.401498  86.65577 20.72295 116.8585 13.45211 -30.20274      24.70628 
1 1 1 23  10 8  o 55.90344 17.85825  10.40538       6.741409  10.40538       6.741409  0.000000       0.000000  55.90344 17.85825 ?        ?        ?              ?        
1 1 1 23  10 9  o 114.1414 13.79552  41.62124       9.417322  41.62124       9.417322  0.000000       0.000000  114.1414 13.79552 ?        ?        ?              ?        
1 1 1 23  10 10 o 48.87041 13.29722  4.805415       6.460180  12.12235       7.941062  -9.513105      11.10870  59.37026 19.41801 38.37057 18.17154 20.99969       26.59443 
1 1 1 23  10 11 o 38.71810 12.64685  -10.40381      7.039305  -20.07941      9.137309  3.722985       11.04082  28.05790 13.95162 49.37830 21.09795 -21.32040      25.29370 
1 1 1 23  10 12 o 63.97108 15.71608  15.17054       7.769297  19.71028       10.00084  8.260183       12.33873  72.44207 21.51654 55.50010 22.91331 16.94197       31.43217 
1 1 1 23  10 13 o 50.99274 14.73430  1.223172       8.358313  -13.97267      11.74744  16.80267       11.89481  36.18950 17.53674 65.79599 23.68252 -29.60649      29.46861 
1 1 1 23  10 14 o 76.63551 14.63509  22.40225       8.150264  6.491475       11.43630  38.82342       11.61828  51.05119 21.63092 102.2198 19.71921 -51.16865      29.27019 
1 1 1 23  10 15 o 41.60891 12.82299  2.321936       5.685847  2.655677       10.00573  2.162765       6.909946  44.36061 19.50714 38.85720 16.64895 5.503403       25.64597 
1 1 1 23  10 16 o 115.0063 17.28619  65.58737       10.15189  47.60714       21.85148  70.53643       11.46422  85.95168 31.90919 144.0609 13.30613 -58.10925      34.57238 
1 1 1 23  10 17 o 53.64458 16.02970  9.482269       6.426209  20.92687       18.78707  7.965803       6.838722  60.69976 26.71017 46.58941 17.73055 14.11036       32.05941 
1 1 1 23  10 18 o 53.99641 16.17119  12.39875       6.665296  5.432117       43.58320  12.56559       6.744635  53.14520 26.94168 54.84761 17.89343 -1.702404      32.34238 
1 1 1 23  10 19 f 28.20387 13.56783  -5.782712      6.726014  0.000000       0.000000  -5.782712      6.726014  ?        ?        28.20387 13.56783 ?              ?        
1 1 1 23  11 0  o 61.13691 18.21820  2.706497       6.348923  28.48943       23.37383  0.6526937      6.596948  84.42590 32.61540 37.84793 16.24338 46.57797       36.43641 
1 1 1 23  11 1  o 44.47437 14.31597  -1.500994      6.686158  -2.269312      15.40666  -1.322715      7.421451  51.58054 23.33000 37.36819 16.59816 14.21235       28.63193 
1 1 1 23  11 2  o 67.04811 16.68938  10.72779       6.662983  27.32720       16.25030  7.373155       7.305297  83.92125 27.79371 50.17497 18.48382 33.74628       33.37877 
1 1 1 23  11 3  o 80.34766 15.42277  10.72529       7.169928  51.68477       17.14091  2.038764       7.893683  118.0991 25.04502 42.59623 18.00540 75.50288       30.84554 
1 1 1 23  11 4  o 60.71786 15.08242  12.28602       6.362751  10.13865       12.85044  12.98347       7.323493  59.91213 23.86897 61.52360 18.44423 -1.611465      30.16484 
1 1 1 23  11 5  o 48.52499 17.84564  6.928772       6.805441  0.000000       0.000000  6.928772       6.805441  ?        ?        48.52499 17.84564 ?              ?        
1 1 1 23  11 6  o 59.01082 18.38166  11.94641       7.184153  0.000000       0.000000  11.94641       7.184153  ?        ?        59.01082 18.38166 ?              ?        
1 1 1 23  11 7  o 64.39910 24.77217  14.06452       13.43909  14.06452       13.43909  0.000000       0.000000  64.39910 24.77217 ?        ?        ?              ?        
1 1 1 23  11 8  o 43.48629 19.55993  -1.444687      10.65599  0.000000       0.000000  -1.444687      10.65599  ?        ?        43.48629 19.55993 ?              ?        
1 1 1 23  11 9  o 99.38000 18.93119  34.60103       10.74792  60.23070       20.52464  24.91749       12.61599  119.2979 29.04032 79.46212 24.29443 39.83577       37.86238 
1 1 1 23  11 10 o 52.52441 24.50635  -3.668563      18.92953  -3.668563      18.92953  0.000000       0.000000  52.52441 24.50635 ?        ?        ?              ?        
1 1 1 23  11 11 o 53.29467 16.91173  1.748057       10.08220  13.67256       18.87360  -3.013591      11.92651  63.30529 27.32434 43.28405 19.93508 20.02124       33.82347 
1 1 1 23  11 12 o 70.28696 19.18377  17.97859       10.67956  37.93827       19.92469  9.932849       12.65021  85.05940 30.64733 55.51450 23.08265 29.54490       38.36753 
1 1 1 23  11 13 o 66.33385 18.15063  19.68924       9.768378  20.62012       19.11756  19.36033       11.36384  65.62226 27.89337 67.04545 23.23234 -1.423187      36.30126 
1 1 1 23  11 14 o 58.32766 16.57264  14.68035       8.830972  15.28858       12.80716  14.12904       12.19321  59.00649 23.71804 57.64884 23.15306 1.357651       33.14528 
1 1 1 23  11 15 o 44.42406 14.17529  1.659575       8.281817  -6.050105      11.64572  9.548012       11.77995  38.04792 18.18336 50.80021 21.75134 -12.75229      28.35058 
1 1 1 23  11 16 o 57.11162 16.31048  11.34471       8.892698  32.67116       15.09104  0.000000       11.00668  73.81657 26.66082 40.40667 18.79702 33.40990       32.62096 
1 1 1 23  11 17 o 78.32270 16.19286  43.79501       11.94096  3.998961       28.57586  52.21406       13.14350  49.16246 24.48255 107.4829 21.19999 -58.32048      32.38572 
1 1 1 23  12 0  o 152.2183 10.66445  73.60785       9.556543  94.00079       14.94107  59.48863       12.43217  169.8703 14.70679 134.5662 15.44773 35.30412       21.32890 
1 1 1 23  12 1  o 80.71925 13.30545  22.80242       6.221922  24.50675       9.766478  21.63819       8.071963  82.51423 19.99941 78.92427 17.55459 3.589958       26.61090 
1 1 1 23  12 2  o 37.56833 17.11329  -3.002143      8.473000  -3.002143      8.473000  0.000000       0.000000  37.56833 17.11329 ?        ?        ?              ?        
1 1 1 23  12 3  f 53.96529 13.78582  6.969390       4.703514  16.23669       10.89381  4.845967       5.214606  66.27963 22.75930 41.65096 15.56307 24.62867       27.57163 
1 1 1 23  12 4  o 55.61682 13.93604  6.982375       6.014542  19.70819       10.46290  0.7017714      7.350382  72.23109 22.13124 39.00254 16.94288 33.22855       27.87208 
1 1 1 23  12 5  o 84.36877 30.60918  32.92214       19.92424  32.92214       19.92424  0.000000       0.000000  84.36877 30.60918 ?        ?        ?              ?        
1 1 1 23  12 6  o 88.25851 21.44403  29.41591       11.20748  29.41591       11.20748  0.000000       0.000000  88.25851 21.44403 ?        ?        ?              ?        
1 1 1 23  12 7  o 58.95256 15.77950  11.31936       7.628185  6.809259       9.834218  18.13194       12.08657  50.38717 20.58887 67.51796 23.91795 -17.13079      31.55899 
1 1 1 23  12 8  o 38.86864 12.70879  -4.287053      7.065984  -0.4532359     9.606145  -8.806906      10.43027  41.40064 18.60128 36.33665 17.32183 5.063995       25.41758 
1 1 1 23  12 9  o 44.85614 13.20195  0.7681963      3.922220  -1.079005      4.159366  15.59556       11.78425  27.41330 12.28369 62.29898 23.37258 -34.88568      26.40391 
1 1 1 23  12 10 o 115.0327 13.37212  48.90298       8.618725  48.13004       10.87295  50.20971       14.13731  117.7983 15.43341 112.2670 21.84181 5.531349       26.74425 
1 1 1 23  12 11 o 42.62647 17.73454  4.567081       7.473760  4.567081       7.473760  0.000000       0.000000  42.62647 17.73454 ?        ?        ?              ?        
1 1 1 23  12 12 o 53.26759 15.00020  11.35062       7.084387  11.68679       8.882759  10.76305       11.74348  53.73064 20.26507 52.80452 22.12129 0.9261208      30.00041 
1 1 1 23  12 13 o 41.71688 13.29898  2.248768       6.354702  0.9975889      7.493324  5.453135       11.99184  36.97203 16.53275 46.46173 20.83553 -9.489697      26.59796 
1 1 1 23  12 14 o 39.79435 13.09788  -0.4079596     7.642903  2.959175       10.67501  -3.949205      10.94753  42.20582 19.21919 37.38288 17.80002 4.822941       26.19576 
1 1 1 23  12 15 o 57.59174 17.02312  19.75096       9.608738  22.26286       16.36926  18.43043       11.86868  57.67850 25.16676 57.50498 22.92992 0.1735229      34.04625 
1 1 1 23  13 0  o 64.84307 12.66977  14.18666       5.291403  23.40108       8.400541  8.126215       6.812797  80.34570 17.93640 49.34044 17.89909 31.00527       25.33953 
1 1 1 23  13 1  o 49.38588 13.24842  7.913782       5.298362  5.802482       9.377666  8.903790       6.421538  48.07361 19.92177 50.69814 17.47013 -2.624535      26.49684 
1 1 1 23  13 2  o 55.43112 14.30725  8.588522       5.722595  18.61941       10.98149  4.849072       6.704951  67.76912 22.85471 43.09312 17.21780 24.67599       28.61451 
1 1 1 23  13 3  o 74.61295 19.63767  21.20232       8.882294  21.20232       8.882294  0.000000       0.000000  74.61295 19.63767 ?        ?        ?              ?        
1 1 1 23  13 4  o 68.39161 24.76559  20.31039       13.03401  20.31039       13.03401  0.000000       0.000000  68.39161 24.76559 ?        ?        ?              ?        
1 1 1 23  13 5  o 33.29188 10.74186  -1.768965      4.425723  -0.9591387     7.820246  -2.150548      5.368075  36.93570 16.67149 29.64806 13.55034 7.287643       21.48372 
1 1 1 23  13 6  o 56.74790 13.18548  13.10259       5.724131  3.676617       10.90782  16.68490       6.724444  46.23555 20.34874 67.26025 16.77368 -21.02470      26.37096 
1 1 1 23  13 7  o 57.95092 14.32068  13.06848       5.781871  14.51595       10.77678  12.48343       6.851430  58.88073 22.29374 57.02111 17.98101 1.859627       28.64136 
1 1 1 23  13 8  o 46.38121 14.30966  2.699727       7.828199  -5.509743      10.57836  12.63794       11.63898  37.32578 17.69285 55.43665 22.49508 -18.11087      28.61932 
1 1 1 23  13 9  o 58.06197 14.25754  14.04540       5.854684  13.56198       7.114960  15.05917       10.30336  57.99751 18.32726 58.12643 21.84540 -0.1289139     28.51508 
1 1 1 23  13 10 o 45.26662 12.17015  6.860661       5.098350  11.87579       6.707766  0.000000       7.845486  54.10981 17.85380 36.42344 16.54363 17.68637       24.34029 
1 1 1 23  13 11 o 52.22676 13.77374  11.88937       5.785988  12.60636       7.488031  10.82696       9.115043  54.13251 18.85308 50.32101 20.08544 3.811493       27.54747 
1 1 1 23  13 12 o 40.08797 17.11736  4.633566       7.259152  4.633566       7.259152  0.000000       0.000000  40.08797 17.11736 ?        ?        ?              ?        
1 1 1 23  14 0  o 107.7723 13.73263  41.73809       8.286343  61.16872       14.77159  32.81602       10.00960  124.1698 19.89138 91.37470 18.93867 32.79511       27.46525 
1 1 1 23  14 1  o 40.71805 17.12960  3.984569       7.089727  3.984569       7.089727  0.000000       0.000000  40.71805 17.12960 ?        ?        ?              ?        
1 1 1 23  14 2  o 44.47165 17.75654  6.469631       7.125970  6.469631       7.125970  0.000000       0.000000  44.47165 17.75654 ?        ?        ?              ?        
1 1 1 23  14 3  o 38.66984 12.47826  0.6369675      4.970543  3.635235       11.87439  0.000000       5.473119  45.38050 20.50770 31.95917 14.22190 13.42133       24.95653 
1 1 1 23  14 4  o 34.10332 10.15799  -0.9120415     4.240747  -10.49129      6.401456  6.579794       5.661184  24.88976 12.24663 43.31687 16.20984 -18.42711      20.31598 
1 1 1 23  14 5  o 45.28766 12.20995  7.362942       4.856159  3.133492       7.541997  10.35819       6.346887  39.49697 17.15999 51.07835 17.37429 -11.58138      24.41989 
1 1 1 23  14 6  o 36.94916 10.77502  -1.941210      4.163940  10.98511       7.275064  -8.238857      5.077951  51.45103 18.52092 22.44729 11.01726 29.00374       21.55005 
1 1 1 23  14 7  o 40.85058 12.70196  2.239977       5.349076  10.37999       10.30968  -0.7584295     6.257172  49.52482 20.73570 32.17635 14.67616 17.34847       25.40391 
1 1 1 23  14 8  o 43.83121 10.33911  6.359060       4.145559  13.09322       5.341488  -3.841247      6.573962  58.04156 15.20566 29.62085 14.01345 28.42071       20.67823 
1 1 1 23  14 9  f 36.76176 11.21549  2.561739       4.702085  -1.564186      6.885413  6.167473       6.436742  32.10610 14.91278 41.41741 16.75584 -9.311314      22.43099 
1 1 1 23  15 0  o 36.60623 16.28480  2.131589       7.170518  2.131589       7.170518  0.000000       0.000000  36.60623 16.28480 ?        ?        ?              ?        
1 1 1 23  15 1  o 33.80436 10.64032  1.258896       4.255171  0.9384136      6.883224  1.457131       5.413531  34.75870 15.66928 32.85002 14.39929 1.908684       21.28065 
1 1 1 24  0  0  o 18.27498 13.11242  -11.02569      6.804993  0.000000       0.000000  -11.02569      6.804993  18.27498 13.11242 18.27498 13.11242 -0.000000      0.000000 
1 1 1 24  0  1  f 29.91144 18.33200  2.391960       6.290525  0.000000       0.000000  2.391960       6.290525  29.91144 18.33200 29.91144 18.33200 -0.000000      0.000000 
1 1 1 24  0  2  o 36.72393 18.10526  -1.639447      6.623406  -6.464121      25.60338  -1.293413      6.856815  47.52568 31.91067 25.92219 17.11464 -0.000000      0.000000 
1 1 1 24  0  3  o 159.2501 21.53985  86.19356       16.64421  91.66580       30.46024  83.86414       19.87347  157.8370 37.14576 160.6633 21.81864 -0.000000      0.000000 
1 1 1 24  0  4  o 91.36758 23.72338  29.20758       9.230372  43.89590       24.99997  26.88923       9.932139  96.47560 41.89224 86.25957 22.27635 -0.000000      0.000000 
1 1 1 24  0  5  o 144.4505 21.88444  72.71989       14.99291  76.83057       27.89125  71.04937       17.78028  141.6036 38.10858 147.2975 21.52790 -0.000000      0.000000 
1 1 1 24  0  6  o 62.39996 26.67496  17.28110       10.15835  0.000000       0.000000  17.28110       10.15835  62.39996 26.67496 62.39996 26.67496 -0.000000      0.000000 
1 1 1 24  0  7  o 46.69195 19.05841  8.441693       9.366620  -7.895119      19.10656  13.60991       10.74656  39.47969 26.81231 53.90421 27.09229 -0.000000      0.000000 
1 1 1 24  0  8  o 118.7684 22.20516  57.88028       13.63287  38.95227       21.61552  70.38266       17.56749  91.22487 38.90353 146.3119 21.41945 -0.000000      0.000000 
1 1 1 24  0  9  o 30.05596 14.86430  -7.728618      7.982814  -11.43039      16.88309  -6.662724      9.059498  34.67756 23.97442 25.43436 17.57887 -0.000000      0.000000 
1 1 1 24  0  10 o 64.14661 21.05612  15.94302       9.371336  31.21201       16.00025  7.970000       11.56201  83.94569 33.14225 44.34753 25.98140 -0.000000      0.000000 
1 1 1 24  0  11 o 146.1690 19.07263  73.99674       14.98218  71.06670       20.58315  77.29840       21.84952  142.9704 26.83932 149.3676 27.10556 -0.000000      0.000000 
1 1 1 24  0  12 o 31.87500 15.34086  -7.726400      9.337298  -18.68658      14.52104  0.000000       12.19207  27.97530 19.91467 35.77469 23.34039 -0.000000      0.000000 
1 1 1 24  0  13 o 46.53133 19.95238  7.772442       10.54436  11.52813       13.42566  1.726377       17.03443  50.19138 28.59786 42.87129 27.83080 -0.000000      0.000000 
1 1 1 24  0  14 o 143.2982 22.95697  85.87394       15.93619  110.0693       20.64192  50.17522       25.07323  184.8393 19.14304 101.7572 41.73289 -0.000000      0.000000 
1 1 1 24  0  15 o 67.81528 23.97441  18.81058       12.49533  7.844949       15.54399  38.83926       21.00738  46.73587 28.72508 88.89470 38.39217 -0.000000      0.000000 
1 1 1 24  0  16 o 83.51627 33.85554  32.41439       16.55677  32.41439       16.55677  0.000000       0.000000  83.51627 33.85554 83.51627 33.85554 -0.000000      0.000000 
1 1 1 24  0  17 f 99.32325 31.68694  40.94591       16.58331  40.94591       16.58331  0.000000       0.000000  99.32325 31.68694 99.32325 31.68694 -0.000000      0.000000 
1 1 1 24  0  18 o 35.01279 24.20833  -9.637419      17.22400  0.000000       0.000000  -9.637419      17.22400  35.01279 24.20833 35.01279 24.20833 -0.000000      0.000000 
1 1 1 24  0  19 o 69.31113 39.16053  29.36096       24.89539  0.000000       0.000000  29.36096       24.89539  69.31113 39.16053 69.31113 39.16053 -0.000000      0.000000 
1 1 1 24  0  20 o 68.73267 15.89659  27.33463       8.220043  32.71711       8.728670  -14.85395      24.43736  98.42983 16.12893 39.03550 27.39824 -0.000000      0.000000 
1 1 1 24  0  21 o 41.82586 18.86506  6.566194       7.512702  7.079202       7.879536  1.438220       24.91214  38.31930 21.87881 45.33242 30.73890 -0.000000      0.000000 
1 1 1 24  0  22 o 48.74774 21.32418  12.49236       10.17430  12.46233       10.93477  12.68598       27.76750  47.10033 26.20582 50.39516 33.64725 -0.000000      0.000000 
1 1 1 24  0  23 o 53.94489 23.20237  10.30122       9.947526  4.283805       10.74848  46.22192       26.26120  35.00679 22.49151 72.88300 40.58980 -0.000000      0.000000 
1 1 1 24  0  24 o 41.86857 19.48553  8.227093       8.888559  7.073708       9.442752  17.19688       26.33314  36.60627 22.44698 47.13087 31.85713 -0.000000      0.000000 
1 1 1 24  1  0  o 88.02130 11.13931  23.95790       5.694016  29.33503       8.657693  19.85915       7.558812  97.48257 14.85008 78.56004 16.60757 18.92254       22.27861 
1 1 1 24  1  1  o 48.75419 11.70883  5.853325       3.601011  9.968519       7.425894  4.588101       4.117536  57.09431 18.78264 40.41407 13.98568 16.68024       23.41766 
1 1 1 24  1  2  o 174.5282 11.45314  94.44975       11.93369  98.45037       17.51652  90.98452       16.30238  177.8573 16.46759 171.1992 15.92220 6.658096       22.90628 
1 1 1 24  1  3  o 42.30718 11.39844  3.011253       4.544281  -5.927107      7.764536  7.667989       5.604378  34.40510 15.92990 50.20926 16.30753 -15.80415      22.79687 
1 1 1 24  1  4  o 76.42358 12.83650  21.25422       5.980339  9.264154       10.58274  26.87954       7.248716  59.27079 22.16617 93.57639 12.95235 -34.30560      25.67299 
1 1 1 24  1  5  o 148.6634 12.57428  72.11750       10.64742  58.08711       16.72363  81.68139       13.80743  134.7104 20.75789 162.6163 14.19719 -27.90584      25.14856 
1 1 1 24  1  6  o 43.55221 13.33130  -2.712066      5.444359  6.831553       11.58893  -5.414879      6.167299  57.07993 22.69027 30.02448 14.00166 27.05545       26.66261 
1 1 1 24  1  7  o 38.80822 12.86372  -4.050450      4.896051  -4.064099      13.60092  -4.048418      5.247867  49.24913 22.13013 28.36730 13.12091 20.88183       25.72743 
1 1 1 24  1  8  o 76.24491 15.22778  20.18797       6.801536  15.08380       13.98419  21.76955       7.784293  70.49506 25.63324 81.99477 16.44621 -11.49971      30.45556 
1 1 1 24  1  9  o 58.62630 15.05001  9.372390       6.457214  12.07084       11.41528  8.102671       7.830383  63.85120 23.16830 53.40141 19.21566 10.44979       30.10003 
1 1 1 24  1  10 o 44.42191 13.96807  -1.189466      6.868523  -4.808207      13.11088  0.1793746      8.063612  47.35973 21.46214 41.48409 17.88306 5.875645       27.93613 
1 1 1 24  1  11 o 70.00961 15.48773  12.94715       6.071591  24.51515       13.72897  10.13456       6.769579  83.69238 25.29031 56.32682 17.88518 27.36556       30.97546 
1 1 1 24  1  12 o 81.04865 15.85911  22.57461       7.659661  22.35635       13.42019  22.68006       9.328316  79.97327 25.15802 82.12404 19.31631 -2.150772      31.71823 
1 1 1 24  1  13 o 184.1342 10.77297  104.7130       11.20562  115.0565       19.66800  99.74181       13.63504  189.1971 17.38198 179.0713 12.73163 10.12579       21.54594 
1 1 1 24  1  14 o 95.61952 15.32121  32.89244       8.468767  25.39033       14.30805  36.93793       10.50689  83.80845 25.91398 107.4306 16.35310 -23.62215      30.64243 
1 1 1 24  1  15 o 114.0801 16.10794  44.22865       9.825108  47.42405       18.34241  42.94292       11.63505  112.8092 27.44842 115.3510 16.86555 -2.541801      32.21587 
1 1 1 24  1  16 o 73.90706 17.62383  17.92706       8.950046  25.90262       15.16004  13.66008       11.08870  83.38758 26.79522 64.42653 22.90008 18.96105       35.24765 
1 1 1 24  1  17 o 56.98589 18.82319  -5.529727      11.67037  7.476893       28.01882  -8.259867      12.83690  70.86963 31.81002 43.10216 20.13388 27.76747       37.64639 
1 1 1 24  1  18 o 72.19695 27.08606  18.93478       15.82636  18.93478       15.82636  0.000000       0.000000  72.19695 27.08606 ?        ?        ?              ?        
1 1 1 24  1  19 o 73.13490 22.09763  18.68825       16.38019  19.60966       29.55536  18.27975       19.67899  75.13898 33.26117 71.13083 29.10180 4.008148       44.19525 
1 1 1 24  1  20 o 72.04283 17.36797  22.40090       9.343596  0.000000       25.40602  25.90465       10.04778  60.27378 28.20995 83.81189 20.26781 -23.53811      34.73594 
1 1 1 24  1  21 o 49.16215 14.29059  6.599883       6.709633  0.2435231      12.82990  8.992768       7.871905  46.80862 21.22000 51.51567 19.14668 -4.707043      28.58118 
1 1 1 24  1  22 o 47.91750 12.98853  6.207713       6.173333  -5.566289      9.915240  13.66109       7.888921  36.73064 17.32574 59.10436 19.35528 -22.37372      25.97707 
1 1 1 24  1  23 o 50.00987 14.39363  8.784081       6.665032  13.15892       10.57160  5.897932       8.586559  55.26241 21.76494 44.75732 18.84129 10.50509       28.78727 
1 1 1 24  1  24 o 40.48042 12.61701  3.168102       6.190190  -2.405038      9.871039  6.780380       7.947004  36.89226 17.36689 44.06857 18.30701 -7.176311      25.23402 
1 1 1 24  2  0  o 66.60455 12.15444  11.13312       5.034084  25.47062       9.034950  4.678125       6.062294  88.84077 17.62685 44.36834 16.73963 44.47242       24.30887 
1 1 1 24  2  1  f 105.9682 11.87746  33.50386       7.137768  48.08156       11.65082  24.74497       9.031015  124.4970 15.64773 87.43929 17.87301 37.05772       23.75492 
1 1 1 24  2  2  o 163.2867 12.68350  85.48513       11.79611  77.01536       19.30600  90.53088       14.90114  155.3663 20.77731 171.2071 14.55296 -15.84079      25.36701 
1 1 1 24  2  3  o 110.8747 13.04300  41.47949       7.853645  31.93769       12.80331  47.23562       9.944259  97.82146 22.37101 123.9279 13.41705 -26.10644      26.08600 
1 1 1 24  2  4  o 153.5570 12.16759  74.89000       10.61706  70.41570       17.70047  77.40442       13.26906  148.7352 19.89870 158.3788 14.00867 -9.643539      24.33518 
1 1 1 24  2  5  o 50.98455 13.54779  6.993044       4.991307  -1.380598      12.61415  8.547502       5.434882  49.82442 21.90643 52.14467 15.94612 -2.320244      27.09558 
1 1 1 24  2  6  o 99.89683 13.53014  26.99521       5.609868  40.80838       15.75652  24.99007       6.003243  109.3444 24.67993 90.44930 11.09774 18.89507       27.06028 
1 1 1 24  2  7  o 77.16132 13.65804  11.01404       4.385567  36.23607       13.96999  8.256651       4.619075  103.4291 23.16053 50.89359 14.48303 52.53546       27.31608 
1 1 1 24  2  8  o 51.59029 14.19030  6.843481       5.660489  -13.56289      16.95575  9.402993       6.004995  48.74559 22.88802 54.43500 16.78086 -5.689411      28.38061 
1 1 1 24  2  9  o 113.3170 13.35960  43.26265       7.342830  38.62142       14.86935  44.75949       8.444283  105.9381 24.02218 120.6959 11.69833 -14.75780      26.71921 
1 1 1 24  2  10 o 74.58350 16.16571  19.23588       6.790474  12.35726       17.89700  20.39265       7.339270  69.97295 28.06886 79.19405 16.04555 -9.221100      32.33142 
1 1 1 24  2  11 o 146.4592 19.53051  79.91746       16.24485  49.89085       23.94661  105.5159       22.11046  113.4337 33.18867 179.4846 20.59796 -66.05089      39.06103 
1 1 1 24  2  12 o 153.1258 12.94639  77.90257       10.48568  70.18746       19.44048  81.06795       12.45232  144.7637 22.45437 161.4878 12.89330 -16.72404      25.89277 
1 1 1 24  2  13 o 75.16112 16.43908  18.90108       7.023993  18.54927       16.62574  18.97751       7.749556  74.87608 27.82625 75.44616 17.51208 -0.5700836     32.87815 
1 1 1 24  2  14 o 112.3230 13.54796  35.82694       7.617695  55.24162       16.60909  30.65499       8.572510  126.1501 22.85624 98.49600 14.55268 27.65406       27.09591 
1 1 1 24  2  15 o 75.03809 16.49564  18.09072       9.442590  3.431907       13.32056  32.89696       13.38737  54.09982 23.14616 95.97636 23.50914 -41.87654      32.99128 
1 1 1 24  2  16 o 68.15350 23.90976  15.85873       12.05398  0.000000       0.000000  15.85873       12.05398  ?        ?        68.15350 23.90976 ?              ?        
1 1 1 24  2  17 o 37.78327 17.83856  -9.172132      10.55464  -9.172132      10.55464  0.000000       0.000000  37.78327 17.83856 ?        ?        ?              ?        
1 1 1 24  2  18 o 46.52904 21.20839  -3.373581      13.03905  -3.373581      13.03905  0.000000       0.000000  46.52904 21.20839 ?        ?        ?              ?        
1 1 1 24  2  19 o 105.9494 16.75006  37.56866       10.61357  0.000000       0.000000  37.56866       10.61357  ?        ?        105.9494 16.75006 ?              ?        
1 1 1 24  2  20 f 80.81874 21.55795  31.51673       14.18527  21.10969       33.85698  33.73257       15.62259  72.96805 33.59964 88.66943 27.01935 -15.70138      43.11590 
1 1 1 24  2  21 o 40.12846 12.84769  -0.2657172     6.219820  -9.659054      13.17460  2.428392       7.055619  40.40602 19.31861 39.85090 16.94236 0.5551186      25.69537 
1 1 1 24  2  22 f 41.76711 13.50094  -4.356235      6.585893  10.73224       12.91861  -9.654697      7.655402  54.52684 23.04048 29.00737 14.07969 25.51946       27.00188 
1 1 1 24  2  23 o 37.17020 12.34087  -5.811100      6.109222  6.701914       11.44796  -10.79352      7.223826  47.54677 20.88796 26.79363 13.14846 20.75314       24.68175 
1 1 1 24  2  24 o 54.12861 14.96787  13.87820       7.141238  17.64881       10.22844  10.29227       9.974812  59.24066 21.86330 49.01657 20.44858 10.22409       29.93574 
1 1 1 24  3  0  o 51.52022 13.13349  2.937836       4.584538  15.81711       10.31547  -0.2322462     5.117746  69.96061 22.06337 33.07983 14.25349 36.88078       26.26698 
1 1 1 24  3  1  o 69.32208 11.41431  18.90932       6.290797  -14.77366      12.83130  29.56731       7.217770  40.38977 19.24249 98.25439 12.28301 -57.86462      22.82862 
1 1 1 24  3  2  o 75.30140 13.14207  22.59881       5.915514  3.681953       13.30506  27.25949       6.604155  56.17090 23.53961 94.43190 11.69371 -38.26100      26.28414 
1 1 1 24  3  3  o 95.48665 15.63031  36.73788       8.326550  13.57023       17.74403  43.28013       9.429194  72.39692 28.29196 118.5764 13.29628 -46.17946      31.26061 
1 1 1 24  3  4  o 74.36247 15.40896  19.48516       6.207848  5.732023       18.82923  21.16240       6.575494  65.83478 27.81738 82.89016 13.26414 -17.05538      30.81792 
1 1 1 24  3  5  o 41.38413 13.72125  -0.4471546     3.658406  -5.082170      17.00148  -0.2221189     3.746164  54.47260 24.58476 28.29567 12.19344 26.17692       27.44250 
1 1 1 24  3  6  o 45.64679 15.31686  -2.611735      5.062955  -3.264350      20.79669  -2.570620      5.220007  61.26469 27.45861 30.02889 13.58121 31.23580       30.63371 
1 1 1 24  3  7  o 163.7489 15.57444  90.64060       12.77307  82.54199       24.47997  93.67029       14.97284  153.9134 27.60866 173.5845 14.42272 -19.67110      31.14888 
1 1 1 24  3  8  o 117.9903 17.20395  47.89722       9.228208  45.89684       21.99854  48.32441       10.16592  111.1425 31.59913 124.8382 13.61611 -13.69562      34.40790 
1 1 1 24  3  9  o 67.42275 15.75986  14.60393       5.464042  5.839269       19.58813  15.34347       5.689893  65.82009 28.11196 69.02541 14.25519 -3.205322      31.51972 
1 1 1 24  3  10 o 61.97641 15.63915  3.534815       5.061605  28.16526       16.13437  0.8461325      5.330717  88.70845 27.53291 35.24437 14.84153 53.46408       31.27830 
1 1 1 24  3  11 o 180.1159 15.44656  106.6179       16.54028  123.3960       24.82232  93.21851       22.18260  193.0007 21.50489 167.2311 22.17936 25.76955       30.89311 
1 1 1 24  3  12 o 158.2860 12.80430  69.91680       9.563782  101.0729       23.31838  63.61602       10.48634  173.3412 22.49315 143.2309 12.24168 30.11037       25.60860 
1 1 1 24  3  13 o 58.14435 16.43714  7.330293       5.687017  10.58401       18.95122  7.008292       5.961785  67.89336 28.24295 48.39535 16.82419 19.49801       32.87427 
1 1 1 24  3  14 o 164.3285 12.89210  68.49200       10.10970  126.7042       25.31885  57.45040       11.02689  193.4716 21.88167 135.1855 13.63882 58.28610       25.78420 
1 1 1 24  3  15 o 145.8541 14.05785  67.28215       12.26263  0.000000       0.000000  67.28215       12.26263  ?        ?        145.8541 14.05785 ?              ?        
1 1 1 24  3  16 o 80.29623 27.93894  24.24426       16.44273  24.24426       16.44273  0.000000       0.000000  80.29623 27.93894 ?        ?        ?              ?        
1 1 1 24  3  17 o 106.4837 21.54347  40.22044       13.24857  40.22044       13.24857  0.000000       0.000000  106.4837 21.54347 ?        ?        ?              ?        
1 1 1 24  3  18 o 86.77408 16.90576  24.26174       8.485431  42.45222       16.13732  17.31010       9.975916  104.5012 25.94117 69.04697 21.68580 35.45423       33.81151 
1 1 1 24  3  19 o 98.24193 18.27898  42.93414       8.247077  28.83651       30.69025  44.03136       8.562001  79.00799 34.46698 117.4759 12.18654 -38.46788      36.55796 
1 1 1 24  3  20 f 43.13310 16.99186  4.906015       6.444712  0.000000       0.000000  4.906015       6.444712  ?        ?        43.13310 16.99186 ?              ?        
1 1 1 24  3  21 f 50.21772 15.43976  5.525143       8.304157  8.009510       14.03083  4.185716       10.30232  53.87291 23.40559 46.56253 20.14258 7.310375       30.87953 
1 1 1 24  3  22 o 46.95153 13.98488  6.525225       5.857982  4.268341       13.85225  7.016738       6.464474  48.53476 22.02077 45.36830 17.24510 3.166458       27.96977 
1 1 1 24  3  23 o 42.01825 13.41753  2.785789       6.705214  3.578609       12.25902  2.447355       8.009498  44.80818 20.47833 39.22831 17.34239 5.579865       26.83507 
1 1 1 24  3  24 o 56.87777 14.04022  16.33805       6.398098  8.920856       13.14499  18.64079       7.324243  47.58886 21.53482 66.16669 18.02117 -18.57783      28.08044 
1 1 1 24  4  0  o 121.9989 12.27975  47.13964       8.881362  42.44045       12.95220  51.31001       12.20166  115.7368 18.71223 128.2610 15.90663 -12.52412      24.55949 
1 1 1 24  4  1  o 47.23067 12.43542  5.753624       4.918975  -11.27842      12.10070  9.125222       5.383876  40.89452 19.24413 53.56682 15.75508 -12.67230      24.87084 
1 1 1 24  4  2  o 57.34519 13.84090  10.51476       5.758480  -1.545906      12.98161  13.46931       6.425218  50.29583 22.16473 64.39455 16.58332 -14.09872      27.68179 
1 1 1 24  4  3  o 84.61540 13.77071  30.45919       6.958796  3.083502       15.28129  37.62134       7.816263  58.42290 24.88812 110.8079 11.79457 -52.38501      27.54143 
1 1 1 24  4  4  o 100.8625 15.15184  38.35279       6.908435  25.29426       16.81127  41.00608       7.577847  85.87479 28.26115 115.8502 10.93711 -29.97543      30.30368 
1 1 1 24  4  5  o 171.8985 17.35927  109.6599       14.61158  73.85393       26.11991  125.9681       17.62778  142.5554 31.47788 201.2416 14.64649 -58.68617      34.71853 
1 1 1 24  4  6  o 116.6439 16.94870  43.11850       8.507436  50.29276       22.22812  41.88722       9.208588  116.8938 31.20955 116.3941 13.22865 0.4996185      33.89739 
1 1 1 24  4  7  o 198.7763 24.75610  169.5971       24.17590  99.12634       44.34270  199.4048       28.83912  148.5782 45.56693 248.9745 19.36783 -100.3963      49.51220 
1 1 1 24  4  8  o 67.95298 15.65603  15.78643       5.575066  -1.100735      21.59141  16.99274       5.770755  63.03304 28.13396 72.87292 13.74500 -9.839874      31.31206 
1 1 1 24  4  9  o 59.37518 15.90272  10.42660       5.075319  -27.10813      28.85244  11.62512       5.155713  58.92410 28.28238 59.82625 14.54967 -0.9021492     31.80544 
1 1 1 24  4  10 o 133.5712 17.41477  61.39436       11.44832  61.66035       23.53389  61.31190       13.10322  127.9054 31.07240 139.2369 15.73539 -11.33150      34.82954 
1 1 1 24  4  11 f 115.8729 14.58920  32.57026       6.398132  64.90641       20.79552  29.18928       6.724304  134.5275 26.78853 97.21831 11.56520 37.30923       29.17840 
1 1 1 24  4  12 o 85.63625 16.34444  21.77801       6.042612  30.21091       18.87706  20.81527       6.378217  89.61977 29.96612 81.65274 13.06117 7.967026       32.68888 
1 1 1 24  4  13 o 64.20724 15.82954  14.66978       6.650827  -25.67348      27.21364  17.23246       6.858812  56.32572 27.14527 72.08875 16.29207 -15.76303      31.65908 
1 1 1 24  4  14 o 33.13171 14.01592  0.6808059      4.789304  0.000000       0.000000  0.6808059      4.789304  ?        ?        33.13171 14.01592 ?              ?        
1 1 1 24  4  15 o 62.68250 16.14492  12.66085       6.430316  2.813298       19.91982  13.80641       6.794044  61.42824 27.24346 63.93675 17.33286 -2.508511      32.28985 
1 1 1 24  4  16 o 82.18964 29.62300  26.40829       18.61659  26.40829       18.61659  0.000000       0.000000  82.18964 29.62300 ?        ?        ?              ?        
1 1 1 24  4  17 o 119.9745 16.13117  51.61377       10.20457  52.14515       18.98110  51.39774       12.10236  114.7715 27.91996 125.1774 16.16582 -10.40585      32.26233 
1 1 1 24  4  18 o 56.15348 16.06822  0.5688943      6.756901  25.46726       16.72652  -4.286521      7.386407  78.59560 28.10526 33.71136 15.58348 44.88424       32.13643 
1 1 1 24  4  19 o 59.61232 18.70543  7.897071       7.723728  13.56562       31.83371  7.542502       7.961625  69.38972 32.17290 49.83492 19.09130 19.55480       37.41087 
1 1 1 24  4  20 o 100.3561 17.22477  55.28892       10.47245  14.01859       33.75848  59.68346       11.01592  66.63487 31.59181 134.0773 13.73786 -67.44241      34.44954 
1 1 1 24  4  21 o 40.98548 13.17518  -0.2436155     6.989799  -6.495500      12.43591  2.643585       8.451049  40.23349 19.10369 41.73748 18.14911 -1.503986      26.35035 
1 1 1 24  4  22 o 45.59048 14.53228  3.709632       7.920904  6.472711       13.79763  2.351392       9.673780  49.25230 22.19560 41.92866 18.76444 7.323643       29.06456 
1 1 1 24  4  23 o 69.53238 14.82791  24.97190       7.476906  15.27713       13.64074  29.13565       8.939467  54.59133 23.39131 84.47343 18.22950 -29.88210      29.65582 
1 1 1 24  5  0  o 70.33959 13.42317  16.47827       5.687769  14.97249       9.371327  17.35643       7.156651  67.70237 20.97855 72.97681 16.75189 -5.274445      26.84633 
1 1 1 24  5  1  o 79.90430 12.45134  24.99513       6.015410  7.001991       10.79864  33.09063       7.243317  55.91720 22.00551 103.8914 11.65767 -47.97419      24.90268 
1 1 1 24  5  2  o 44.78648 12.55668  3.613926       4.628625  5.555692       8.570858  2.814458       5.499544  50.24887 19.65572 39.32410 15.63118 10.92478       25.11337 
1 1 1 24  5  3  o 72.73917 14.56684  18.24700       6.296801  13.78876       12.46712  19.77376       7.295759  67.37533 24.24612 78.10301 16.15232 -10.72768      29.13369 
1 1 1 24  5  4  o 107.6081 14.86661  42.09025       8.046222  30.34861       15.74634  46.23954       9.360572  92.81592 26.84312 122.4003 12.78715 -29.58435      29.73322 
1 1 1 24  5  5  o 76.29399 15.47203  18.98720       6.020744  18.21636       15.77645  19.11861       6.513731  75.42033 27.25656 77.16765 14.64975 -1.747314      30.94406 
1 1 1 24  5  6  o 71.21730 13.89143  19.10571       5.722325  4.405425       15.08640  21.57608       6.184477  58.81773 24.87861 83.61686 12.36696 -24.79913      27.78285 
1 1 1 24  5  7  o 111.3404 16.09375  47.56446       8.531504  31.76111       18.66373  51.73894       9.592354  93.28341 29.70513 129.3974 12.39519 -36.11402      32.18751 
1 1 1 24  5  8  f 43.59488 14.52996  -4.067416      5.160916  0.8673679      17.64950  -4.528813      5.396797  58.96382 25.91890 28.22593 13.14113 30.73789       29.05992 
1 1 1 24  5  9  o 108.0328 17.62808  43.61066       8.561788  34.99487       22.67319  45.04354       9.246371  95.65750 32.83487 120.4082 12.84012 -24.75069      35.25616 
1 1 1 24  5  10 f 112.0827 15.03618  42.57042       7.192882  41.84462       18.00513  42.70825       7.846176  106.4567 27.93067 117.7088 11.14558 -11.25216      30.07235 
1 1 1 24  5  11 o 183.7144 14.64610  107.5757       13.14998  120.3790       28.73938  104.1854       14.78890  185.0786 25.96420 182.3502 13.56074 2.728348       29.29221 
1 1 1 24  5  12 o 99.05331 17.10736  47.46170       8.558920  -6.711105      32.50034  51.49870       8.872099  69.18105 32.22188 128.9256 11.50644 -59.74454      34.21473 
1 1 1 24  5  13 o 30.76128 13.61054  -1.126997      4.943351  0.000000       0.000000  -1.126997      4.943351  ?        ?        30.76128 13.61054 ?              ?        
1 1 1 24  5  14 o 171.2972 19.26681  108.4725       19.06840  97.74432       27.64288  118.2118       26.33801  159.2035 30.13606 183.3909 24.01369 -24.18741      38.53362 
1 1 1 24  5  15 o 71.94218 29.81602  15.71224       21.00886  15.71224       21.00886  0.000000       0.000000  71.94218 29.81602 ?        ?        ?              ?        
1 1 1 24  5  16 o 74.27606 19.10310  20.73241       10.73218  17.17778       19.86553  22.19745       12.75347  71.62914 29.26492 76.92300 24.56173 -5.293861      38.20620 
1 1 1 24  5  17 o 78.34587 18.50805  24.56130       12.38451  -0.3791479     20.70026  38.46505       15.45573  57.82782 26.49609 98.86393 25.84856 -41.03611      37.01609 
1 1 1 24  5  18 o 75.60696 17.54648  18.14931       7.104094  32.94752       18.60813  15.62445       7.686285  85.34110 29.72019 65.87283 18.66082 19.46827       35.09296 
1 1 1 24  5  19 o 24.68078 11.88653  -6.794556      5.197402  0.000000       0.000000  -6.794556      5.197402  ?        ?        24.68078 11.88653 ?              ?        
1 1 1 24  5  20 o 67.65218 18.21406  17.28813       7.533051  0.000000       0.000000  17.28813       7.533051  ?        ?        67.65218 18.21406 ?              ?        
1 1 1 24  5  21 o 118.6898 14.87311  56.24209       8.814445  57.56147       17.23116  55.77448       10.25820  109.8058 26.53427 127.5738 13.44508 -17.76801      29.74622 
1 1 1 24  5  22 o 41.42089 13.28921  3.159888       5.707376  -1.390695      15.77294  3.845472       6.122231  44.39699 21.20204 38.44479 16.02766 5.952202       26.57842 
1 1 1 24  5  23 o 70.70224 16.67735  26.89248       8.092901  29.75021       14.58401  25.62095       9.728140  67.84592 25.87512 73.55856 21.04791 -5.712639      33.35471 
1 1 1 24  6  0  o 172.8968 12.13945  94.73007       12.54792  91.56545       17.68576  97.93777       17.80573  169.8503 17.41049 175.9432 16.92158 -6.092865      24.27890 
1 1 1 24  6  1  o 82.56802 11.81017  20.81993       5.393554  27.27121       9.435624  17.68899       6.573326  91.21584 17.93558 73.92021 15.36996 17.29563       23.62035 
1 1 1 24  6  2  o 175.4937 11.24061  95.10680       9.688176  100.0772       20.94592  93.75405       10.92731  175.8788 19.91313 175.1086 10.43421 0.7702789      22.48122 
1 1 1 24  6  3  o 89.73367 13.66385  30.97404       6.439581  16.77783       12.91883  35.66750       7.428200  71.74792 24.77608 107.7194 11.53037 -35.97150      27.32771 
1 1 1 24  6  4  o 47.75177 13.79918  3.575547       5.570461  5.439216       11.05312  2.941041       6.449382  53.85746 21.89669 41.64608 16.79893 12.21138       27.59835 
1 1 1 24  6  5  o 91.53993 13.04508  29.78462       7.709729  6.018408       11.17453  51.37498       10.65073  54.70536 22.09639 128.3745 13.87248 -73.66915      26.09015 
1 1 1 24  6  6  o 146.2849 13.21638  65.41289       9.749274  76.30595       20.75411  62.32854       11.04360  150.9124 22.99497 141.6573 13.03543 9.255188       26.43277 
1 1 1 24  6  7  o 128.0926 12.08677  48.41278       7.526696  59.85740       17.09578  45.66103       8.382860  134.5029 21.25254 121.6822 11.51911 12.82074       24.17355 
1 1 1 24  6  8  o 65.07590 13.78147  14.65897       4.711644  7.898651       13.98685  15.52430       5.004116  60.34781 24.59447 69.80401 12.44297 -9.456203      27.56293 
1 1 1 24  6  9  o 43.92141 13.57913  2.653850       4.721162  -15.82503      17.45814  4.111856       4.903880  47.51220 22.58160 40.33062 15.08783 7.181580       27.15826 
1 1 1 24  6  10 o 140.9177 15.12867  63.71946       8.421374  71.85270       22.81834  62.43698       9.061040  139.4634 28.32425 142.3720 10.64160 -2.908630      30.25734 
1 1 1 24  6  11 o 54.72852 18.91853  0.2572465      4.877980  4.512200       36.33074  0.1791328      4.922552  76.72930 35.13646 32.72773 14.03824 44.00157       37.83706 
1 1 1 24  6  12 o 47.87981 15.57704  7.230991       5.112728  0.000000       0.000000  7.230991       5.112728  ?        ?        47.87981 15.57704 ?              ?        
1 1 1 24  6  13 o 67.83440 15.22668  14.20552       5.258159  17.07142       15.27669  13.82037       5.600350  70.99113 26.61588 64.67766 14.79871 6.313477       30.45335 
1 1 1 24  6  14 o 67.36937 15.12167  16.63021       9.178679  -29.21492      21.41738  26.94483       10.15889  46.74010 22.87496 87.99863 19.78374 -41.25854      30.24335 
1 1 1 24  6  15 o 100.4111 21.08541  39.06350       12.08103  47.70821       26.07372  36.70026       13.63270  100.9375 35.17886 99.88463 23.25567 1.052872       42.17082 
1 1 1 24  6  16 o 60.13800 19.09617  2.790114       11.53013  17.00533       25.64552  -0.8112814     12.90833  72.32366 31.53025 47.95234 21.55223 24.37133       38.19235 
1 1 1 24  6  17 o 122.5720 16.63168  57.85131       8.933810  54.45515       21.20285  58.58440       9.850950  109.7608 30.95846 135.3832 12.16653 -25.62246      33.26336 
1 1 1 24  6  18 o 57.01329 17.18074  9.238935       5.960976  -10.01107      36.20795  9.775216       6.043437  61.20995 29.91125 52.81663 16.91236 8.393326       34.36147 
1 1 1 24  6  19 o 52.07550 16.31422  7.281519       6.243962  -23.89835      36.87319  8.201987       6.335456  55.48342 27.65926 48.66758 17.30838 6.815838       32.62843 
1 1 1 24  6  20 o 77.56451 17.02684  29.46278       7.701233  17.51123       46.77867  29.79573       7.807769  62.17957 31.02225 92.94944 14.04539 -30.76987      34.05367 
1 1 1 24  6  21 o 35.55109 12.39789  -5.434755      5.969348  -10.11463      17.42847  -4.812797      6.353643  42.29767 20.68688 28.80450 13.67056 13.49317       24.79579 
1 1 1 24  6  22 o 43.15177 12.16475  6.279098       5.821981  -28.94295      16.47505  11.30523       6.223528  34.12119 17.21080 52.18235 17.19630 -18.06115      24.32950 
1 1 1 24  7  0  o 65.95943 12.17343  14.17386       4.939078  10.39579       6.762328  18.49380       7.231030  56.86019 17.85386 75.05866 16.55323 -18.19847      24.34687 
1 1 1 24  7  1  o 76.50587 12.19154  18.79619       5.344361  22.15181       8.615953  16.69768       6.813526  81.69711 18.10951 71.31463 16.32729 10.38248       24.38309 
1 1 1 24  7  2  o 52.66335 13.12790  8.010864       5.272898  5.010412       7.590618  10.80897       7.330206  47.30991 18.49994 58.01679 18.63114 -10.70688      26.25581 
1 1 1 24  7  3  o 73.03212 13.88908  18.02279       6.207807  16.79383       9.006283  19.13514       8.568405  70.57243 20.26937 75.49180 18.99417 -4.919365      27.77815 
1 1 1 24  7  4  o 53.60968 9.806554  9.898373       4.614151  -15.56924      9.718168  17.31051       5.242784  32.34048 15.73574 74.87888 11.70729 -42.53839      19.61311 
1 1 1 24  7  5  o 202.3716 12.51846  130.7312       13.48676  133.9396       25.70117  129.5120       15.84340  200.7663 21.40503 203.9769 12.98736 -3.210617      25.03691 
1 1 1 24  7  6  o 40.52927 11.73851  2.623281       4.444642  -4.682190      9.156098  4.875467       5.083799  38.64918 17.67669 42.40935 15.45008 -3.760174      23.47701 
1 1 1 24  7  7  o 58.25787 15.02787  8.296779       4.982660  14.13131       14.05874  7.458611       5.328550  67.70263 25.50346 48.81310 15.90347 18.88953       30.05573 
1 1 1 24  7  8  o 67.02371 13.77048  13.99181       4.853961  16.55937       11.66584  13.45423       5.337974  69.83088 23.55604 64.21655 14.26944 5.614334       27.54095 
1 1 1 24  7  9  o 110.8312 14.29146  44.97710       7.639220  34.42907       15.40587  48.41630       8.796891  96.78516 26.04312 124.8773 11.77876 -28.09214      28.58292 
1 1 1 24  7  10 f 60.04962 14.19637  11.82256       5.018014  0.000000       0.000000  11.82256       5.018014  ?        ?        60.04962 14.19637 ?              ?        
1 1 1 24  7  11 o 149.5155 24.82754  80.10435       16.88535  117.6875       43.93447  73.59083       18.29011  151.3766 45.12911 147.6544 20.71207 3.722153       49.65508 
1 1 1 24  7  12 o 97.41132 35.27695  41.87456       26.44694  41.87456       26.44694  0.000000       0.000000  97.41132 35.27695 ?        ?        ?              ?        
1 1 1 24  7  13 o 64.79723 20.11416  6.705621       11.86983  16.31170       28.18002  4.633687       13.08748  75.48602 32.97628 54.10846 23.04088 21.37756       40.22832 
1 1 1 24  7  14 o 116.0893 19.55186  59.70357       13.66327  36.67949       25.45320  69.02368       16.19428  89.60965 34.18147 142.5690 18.99286 -52.95938      39.10372 
1 1 1 24  7  15 o 85.75061 18.82219  34.48545       11.79661  -0.9408799E-02 32.23378  39.81997       12.67599  66.42770 31.30479 105.0735 20.90716 -38.64583      37.64438 
1 1 1 24  7  16 o 105.1822 15.36570  44.36944       6.797433  35.58150       17.72425  45.88486       7.360220  89.43597 28.99741 120.9284 10.17692 -31.49242      30.73140 
1 1 1 24  7  17 o 48.58295 16.25546  2.787791       6.672048  -56.73304      42.55284  4.287962       6.755607  54.71987 27.60834 42.44603 17.16800 12.27383       32.51093 
1 1 1 24  7  18 o 64.21902 20.94638  6.946750       5.662513  72.14977       42.24960  5.754101       5.714066  85.32869 38.61065 43.10935 16.25486 42.21934       41.89276 
1 1 1 24  7  19 o 47.28115 16.40120  2.842238       4.861724  3.215261       41.60934  2.837075       4.895254  59.00649 29.41022 35.55580 14.52708 23.45069       32.80239 
1 1 1 24  7  20 o 53.55836 13.91579  12.11992       5.358585  2.938804       17.66019  13.05093       5.623717  48.53815 22.96472 58.57858 15.72319 -10.04042      27.83159 
1 1 1 24  7  21 o 43.45867 14.11036  1.879902       5.061794  18.25837       15.81317  0.1011490E-01  5.342918  55.91698 24.55764 31.00036 13.90437 24.91662       28.22072 
1 1 1 24  8  0  o 116.6287 10.53311  42.19478       7.223554  32.74934       9.620779  54.40044       10.93654  101.5136 15.84673 131.7438 13.88045 -30.23015      21.06622 
1 1 1 24  8  1  o 73.99213 13.51368  19.10965       6.214006  23.95686       8.244450  12.73403       9.455335  85.31748 16.75553 62.66679 21.20684 22.65070       27.02736 
1 1 1 24  8  2  o 80.49920 12.11165  19.77003       5.944346  9.544765       7.663886  35.21080       9.417730  55.42632 19.08619 105.5721 14.91595 -50.14576      24.22330 
1 1 1 24  8  3  o 149.8903 9.959321  72.28399       8.674641  60.40841       13.14865  81.43652       11.54315  137.6858 15.96782 162.0947 11.90718 -24.40895      19.91864 
1 1 1 24  8  4  o 59.62645 13.72593  11.17320       5.729471  15.38645       8.467383  7.614973       7.781403  67.42038 19.73789 51.83253 19.07932 15.58785       27.45186 
1 1 1 24  8  5  o 65.01263 12.97050  14.41742       6.057599  3.297057       9.364015  22.42005       7.943629  47.69342 19.84748 82.33185 16.70368 -34.63843      25.94100 
1 1 1 24  8  6  o 110.0829 10.61044  38.72210       6.879634  31.23638       9.680480  46.36066       9.778809  98.62994 16.41126 121.5359 13.45350 -22.90594      21.22088 
1 1 1 24  8  7  o 144.3296 10.97877  71.41328       8.527241  52.26694       14.35861  81.84521       10.59869  125.9160 19.06712 162.7432 10.88938 -36.82713      21.95754 
1 1 1 24  8  8  o 100.3609 15.02947  36.53931       8.215701  29.43674       14.87559  39.65669       9.855103  89.03857 26.18859 111.6833 14.75458 -22.64471      30.05894 
1 1 1 24  8  9  o 76.20316 15.64208  21.73073       7.370577  14.38921       14.89501  24.11130       8.481806  67.60572 26.05892 84.80061 17.30986 -17.19489      31.28416 
1 1 1 24  8  10 o 82.39587 37.26012  18.57165       39.27424  18.57165       39.27424  0.000000       0.000000  82.39587 37.26012 ?        ?        ?              ?        
1 1 1 24  8  11 o 88.07808 29.82094  31.31575       18.69690  31.31575       18.69690  0.000000       0.000000  88.07808 29.82094 ?        ?        ?              ?        
1 1 1 24  8  12 o 44.88255 14.77831  -4.365738      8.617209  -23.50244      19.99740  -0.1956371E-02 9.549299  46.46368 22.59947 43.30142 19.04883 3.162262       29.55662 
1 1 1 24  8  13 o 82.36440 20.73430  24.18491       10.78844  38.53125       24.88261  20.86365       11.97228  90.42397 33.95524 74.30482 23.80519 16.11915       41.46861 
1 1 1 24  8  14 o 82.63889 20.90403  21.38951       7.154190  45.92655       38.62039  20.51759       7.280191  87.98092 38.51513 77.29686 16.26341 10.68406       41.80806 
1 1 1 24  8  15 o 57.11613 18.72087  1.423405       4.861599  36.86388       29.58591  0.4399013      4.928595  81.80544 34.73397 32.42681 13.97982 49.37863       37.44174 
1 1 1 24  8  16 o 50.22341 16.10112  5.032644       5.684318  -7.244363      29.17037  5.517239       5.795417  57.33505 27.74721 43.11178 16.34249 14.22327       32.20224 
1 1 1 24  8  17 o 54.85147 17.45504  6.729438       5.610489  20.76639       30.82628  6.248530       5.705788  65.74384 30.86671 43.95911 16.30827 21.78472       34.91007 
1 1 1 24  8  18 o 67.29607 15.70138  14.47218       5.750264  33.03340       14.53641  11.02890       6.260952  80.87543 26.26333 53.71671 17.21544 27.15872       31.40277 
1 1 1 24  8  19 o 103.0777 14.99231  44.15737       7.708355  47.86357       15.98136  43.03373       8.799620  95.04261 26.90218 111.1128 13.24200 -16.07016      29.98462 
1 1 1 24  8  20 o 41.57946 13.05347  4.874572       5.432214  -25.60235      23.45162  6.602516       5.584086  40.85487 20.59797 42.30405 16.04045 -1.449188      26.10694 
1 1 1 24  9  0  o 43.89542 12.41553  2.485607       4.765506  -0.1388074     5.801590  7.929381       8.355660  34.84152 15.09377 52.94933 19.71699 -18.10781      24.83106 
1 1 1 24  9  1  o 128.2000 11.06931  52.67996       8.450320  48.37574       12.11065  56.76386       11.79665  122.6157 16.51487 133.7842 14.74373 -11.16850      22.13862 
1 1 1 24  9  2  o 110.5186 11.87896  39.10075       7.510976  29.70039       9.994239  51.30039       11.38547  94.00973 18.43466 127.0274 14.98674 -33.01767      23.75793 
1 1 1 24  9  3  o 142.2545 11.93698  64.84574       10.08509  70.28507       15.38791  60.75014       13.35259  147.0405 17.49832 137.4684 16.24113 9.572083       23.87395 
1 1 1 24  9  4  o 63.75117 12.58276  13.69590       4.972144  13.56183       7.332594  13.81001       6.764998  63.39443 18.31300 64.10793 17.26088 -0.7134972     25.16553 
1 1 1 24  9  5  o 93.62601 11.42699  28.62839       6.175826  22.85169       8.556502  34.91039       8.922887  82.29255 17.89544 104.9595 14.21469 -22.66692      22.85398 
1 1 1 24  9  6  f 91.89104 13.09505  29.28086       6.890837  23.61454       10.77316  33.20428       8.964476  81.69965 21.68683 102.0824 14.68343 -20.38279      26.19011 
1 1 1 24  9  7  o 58.72021 13.97145  11.28511       5.616601  10.97086       9.775805  11.43997       6.862268  58.99922 21.43516 58.44120 17.92595 0.5580215      27.94291 
1 1 1 24  9  8  o 97.64957 21.40880  33.70427       12.15823  33.70427       12.15823  0.000000       0.000000  97.64957 21.40880 ?        ?        ?              ?        
1 1 1 24  9  9  o 87.55710 38.01529  33.18093       36.96566  33.18093       36.96566  0.000000       0.000000  87.55710 38.01529 ?        ?        ?              ?        
1 1 1 24  9  10 o 57.44058 15.19014  10.38499       7.030618  9.516991       10.41281  11.11222       9.531176  56.54217 21.78989 58.33899 21.16986 -1.796814      30.38029 
1 1 1 24  9  11 o 43.07550 13.44338  -0.1551871     6.825432  -2.615044      10.01188  1.980761       9.329450  41.35292 18.74613 44.79807 19.27382 -3.445145      26.88675 
1 1 1 24  9  12 o 49.80122 14.34481  6.453897       6.172108  -3.989094      15.21871  8.509686       6.752349  48.57487 22.42415 51.02756 17.89559 -2.452686      28.68963 
1 1 1 24  9  13 o 75.46952 16.01139  14.60682       6.246808  39.30692       15.81209  10.03875       6.799963  97.07536 26.49500 53.86367 17.98538 43.21169       32.02279 
1 1 1 24  9  14 o 52.77885 15.53869  3.155537       6.124533  20.77181       15.62614  -0.4181102E-01 6.657172  69.58829 26.72528 35.96940 15.86074 33.61889       31.07738 
1 1 1 24  9  15 o 63.30118 16.33625  11.08123       6.308814  29.74407       15.75124  7.515213       6.885213  78.89407 27.35114 47.70828 17.87196 31.18579       32.67249 
1 1 1 24  9  16 o 55.90878 14.71547  12.48160       6.250138  6.594597       15.26157  13.66792       6.851007  52.08506 23.41978 59.73249 17.82397 -7.647423      29.43093 
1 1 1 24  9  17 o 52.86792 13.58070  11.94360       6.110562  -3.637167      15.16505  14.96359       6.676548  43.86066 20.90250 61.87518 17.34436 -18.01451      27.16139 
1 1 1 24  9  18 o 57.19691 12.47457  15.16047       5.577218  2.897463       10.99592  19.40796       6.471414  42.81858 19.50121 71.57524 15.56157 -28.75666      24.94914 
1 1 1 24  9  19 o 47.59177 15.47991  6.999765       5.926868  19.48633       29.63478  6.479508       6.049081  53.18520 26.20388 41.99835 16.48841 11.18684       30.95982 
1 1 1 24  10 0  o 54.75266 17.99791  -0.3752870     8.256630  2.657959       27.86152  -0.6673143     8.644955  68.42419 31.11612 41.08112 18.09658 27.34307       35.99582 
1 1 1 24  10 1  f 65.31969 18.53335  12.08876       8.203809  5.192136       26.91143  12.79533       8.613809  69.02157 31.06122 61.61781 20.22725 7.403759       37.06671 
1 1 1 24  10 2  f 75.93088 20.52022  14.64663       8.844470  35.53964       27.26251  12.18904       9.350188  91.11751 35.21756 60.74424 21.07229 30.37326       41.04044 
1 1 1 24  10 3  o 66.57346 12.85245  15.10582       7.851182  -22.50837      14.93679  29.46531       9.228921  39.31968 19.21364 93.82724 17.07566 -54.50756      25.70490 
1 1 1 24  10 4  o 70.22929 16.94352  16.16998       7.676530  21.08210       15.49062  14.57098       8.838086  75.58925 27.04522 64.86932 20.41782 10.71992       33.88704 
1 1 1 24  10 5  o 46.23111 17.68177  5.622188       6.822411  0.000000       0.000000  5.622188       6.822411  ?        ?        46.23111 17.68177 ?              ?        
1 1 1 24  10 6  o 36.79254 16.01388  -0.4617871E-03 6.591777  0.000000       0.000000  -0.4617871E-03 6.591777  ?        ?        36.79254 16.01388 ?              ?        
1 1 1 24  10 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 24  10 8  o 89.83656 27.62596  32.87442       16.28635  32.87442       16.28635  0.000000       0.000000  89.83656 27.62596 ?        ?        ?              ?        
1 1 1 24  10 9  f 50.81562 22.60804  1.283163       13.82306  1.283163       13.82306  0.000000       0.000000  50.81562 22.60804 ?        ?        ?              ?        
1 1 1 24  10 10 o 59.36177 15.97316  10.18082       8.257264  2.610584       11.08199  19.62940       12.38072  47.77487 20.77874 70.94866 24.26543 -23.17379      31.94632 
1 1 1 24  10 11 o 122.6380 16.45972  56.94313       11.42238  63.13018       18.23022  52.94437       14.65590  125.9318 25.08643 119.3441 21.31572 6.587669       32.91943 
1 1 1 24  10 12 f 42.85845 13.43157  0.9553562      6.794829  3.207689       8.466439  -3.120927      11.38981  43.56100 18.54030 42.15591 19.43929 1.405090       26.86315 
1 1 1 24  10 13 o 75.72112 16.75492  24.43277       8.413198  24.45778       11.26991  24.40130       12.64450  76.67760 22.85611 74.76463 24.50525 1.912971       33.50983 
1 1 1 24  10 14 o 39.88822 13.18025  -3.675784      7.799538  -5.128878      11.41020  -2.401330      10.68583  39.46486 18.60647 40.31158 18.67283 -0.8467178     26.36049 
1 1 1 24  10 15 o 44.29053 13.64181  -1.195980      5.993516  16.41784       12.33503  -6.639703      6.857431  59.69753 23.51071 28.88355 13.84351 30.81398       27.28363 
1 1 1 24  10 16 f 42.37991 13.44597  3.319669       5.928283  5.076234       13.38295  2.890840       6.612439  46.92297 21.42603 37.83686 16.25119 9.086109       26.89193 
1 1 1 24  10 17 o 58.02859 16.93445  15.48898       6.946542  37.15695       42.70855  14.90017       7.040291  56.94373 28.58804 59.11345 18.16112 -2.169727      33.86890 
1 1 1 24  11 0  o 49.40863 13.68495  4.707677       5.674604  11.75711       9.995843  1.355430       6.893031  59.55826 21.66944 39.25901 16.71965 20.29925       27.36989 
1 1 1 24  11 1  o 45.48666 11.87140  4.851899       4.865162  -2.802581      7.550638  10.28583       6.361844  35.78703 16.24502 55.18630 17.31531 -19.39928      23.74280 
1 1 1 24  11 2  o 51.71754 13.33672  8.241542       5.567293  3.650639       8.980969  11.10673       7.094969  46.36217 19.37745 57.07293 18.32994 -10.71076      26.67343 
1 1 1 24  11 3  o 70.38789 13.64613  12.48520       5.657219  31.96339       11.54263  6.327010       6.490184  94.07220 21.04293 46.70358 17.37994 47.36862       27.29226 
1 1 1 24  11 4  o 73.77834 13.62212  22.85439       6.830938  3.349553       14.42830  28.48937       7.755153  53.56550 23.49290 93.99117 13.79612 -40.42567      27.24425 
1 1 1 24  11 5  o 56.31492 20.57445  10.50590       9.024580  10.50590       9.024580  0.000000       0.000000  56.31492 20.57445 ?        ?        ?              ?        
1 1 1 24  11 6  o 84.53760 21.38349  26.60877       10.81886  26.60877       10.81886  0.000000       0.000000  84.53760 21.38349 ?        ?        ?              ?        
1 1 1 24  11 7  o 55.89742 13.05375  11.40796       5.219495  13.71502       6.106664  5.152956       10.05514  62.76805 16.16838 49.02679 20.49841 13.74126       26.10750 
1 1 1 24  11 8  o 38.85822 11.58086  2.359847       4.450712  3.856554       5.244410  -1.493047      8.414375  39.28759 15.37333 38.42884 17.32413 0.8587532      23.16171 
1 1 1 24  11 9  o 49.19710 14.01481  5.068333       5.529609  2.663507       6.324593  12.87098       11.39231  39.05678 16.28724 59.33741 22.81197 -20.28063      28.02963 
1 1 1 24  11 10 o 63.82742 18.89801  15.36032       7.723860  15.36032       7.723860  0.000000       0.000000  63.82742 18.89801 ?        ?        ?              ?        
1 1 1 24  11 11 o 36.94608 12.16502  -4.215069      6.628896  -0.1259204E-01 8.145690  -12.45542      11.40639  38.48147 17.22044 35.41069 17.18743 3.070782       24.33004 
1 1 1 24  11 12 f 48.89713 14.18721  5.486412       6.924864  -1.338241      9.075782  14.99556       10.71309  38.34045 17.55877 59.45381 22.28896 -21.11336      28.37443 
1 1 1 24  11 13 o 48.42200 14.97765  6.681894       8.173147  5.063300       10.85425  8.801347       12.42061  46.03635 20.27856 50.80766 22.04768 -4.771301      29.95531 
1 1 1 24  11 14 o 46.79958 14.47579  6.751191       7.725031  8.667122       10.97115  4.867271       10.87911  48.75392 20.93635 44.84524 19.99657 3.908684       28.95157 
1 1 1 24  11 15 o 84.17054 18.24850  49.91346       12.76679  31.15239       25.96446  55.89568       14.66161  59.69297 28.12033 108.6481 23.26538 -48.95515      36.49699 
1 1 1 24  12 0  o 45.37503 12.36821  -0.3071751     5.359400  14.57990       9.053992  -8.337051      6.649515  62.75122 20.74433 27.99884 13.47454 34.75237       24.73642 
1 1 1 24  12 1  o 112.9587 11.24672  42.26456       7.529254  49.23651       11.62498  37.22653       9.882032  120.6802 16.10683 105.2373 15.70111 15.44287       22.49344 
1 1 1 24  12 2  o 44.92549 13.44704  1.802916       5.835031  9.300132       10.64139  -1.420428      6.977533  54.59317 21.72990 35.25781 15.84623 19.33536       26.89408 
1 1 1 24  12 3  o 49.07124 13.36069  7.356873       5.708425  1.055464       10.42739  10.05357       6.821391  44.55236 19.73729 53.59013 18.01310 -9.037769      26.72139 
1 1 1 24  12 4  o 47.88377 20.61262  4.096313       10.68233  4.096313       10.68233  0.000000       0.000000  47.88377 20.61262 ?        ?        ?              ?        
1 1 1 24  12 5  o 54.94976 13.88978  11.04247       6.700397  -6.292251      14.03278  16.16173       7.625859  43.90259 20.67907 65.99693 18.54940 -22.09435      27.77957 
1 1 1 24  12 6  o 32.99529 11.13945  -5.844781      5.332088  -7.736925      10.58181  -5.200855      6.173064  37.06469 17.60578 28.92590 13.65233 8.138786       22.27890 
1 1 1 24  12 7  o 75.63731 14.24482  23.97886       7.645959  35.20529       10.11607  9.020048       11.67722  98.05813 17.90967 53.21650 22.15634 44.84163       28.48965 
1 1 1 24  12 8  o 66.25096 12.87696  5.888952       5.339919  -1.852076      5.898535  41.04882       12.57096  31.31376 14.26978 101.1882 21.43916 -69.87441      25.75392 
1 1 1 24  12 9  o 55.95071 14.40703  11.65964       5.597291  10.79574       6.364275  14.60977       11.76087  53.40547 17.37955 58.49594 22.98264 -5.090466      28.81407 
1 1 1 24  12 10 o 44.36006 13.60376  4.540619       6.527323  3.474955       8.342185  6.223101       10.48201  41.68488 18.07888 47.03525 20.33231 -5.350368      27.20752 
1 1 1 24  12 11 o 57.17041 19.77154  13.99032       8.228433  13.99032       8.228433  0.000000       0.000000  57.17041 19.77154 ?        ?        ?              ?        
1 1 1 24  12 12 o 43.90941 13.90669  4.605535       7.490918  3.820509       10.07673  5.575248       11.19951  42.63267 19.11027 45.18615 20.20845 -2.553482      27.81338 
1 1 1 24  12 13 o 50.58451 14.82905  10.80743       7.791644  3.218019       10.98517  18.49120       11.05325  42.08439 19.28966 59.08464 22.52803 -17.00024      29.65811 
1 1 1 24  13 0  o 51.98604 13.55188  9.801033       5.367476  9.598407       9.561981  9.894254       6.485682  52.10619 20.64298 51.86589 17.56362 0.2403030      27.10375 
1 1 1 24  13 1  o 35.64559 11.82325  -6.347445      5.412395  3.925456       10.57215  -9.996180      6.300690  45.94843 20.13210 25.34275 12.40383 20.60567       23.64649 
1 1 1 24  13 2  o 65.55844 20.40365  17.49559       8.853745  17.49559       8.853745  0.000000       0.000000  65.55844 20.40365 ?        ?        ?              ?        
1 1 1 24  13 3  o 33.87836 10.97625  -1.390725      4.674632  -2.997678      8.644394  -0.7265834     5.557296  36.11639 16.75256 31.64034 14.18675 4.476051       21.95250 
1 1 1 24  13 4  o 41.25843 13.77884  -2.646517      5.683696  9.039581       15.71395  -4.405467      6.096453  53.57034 23.94920 28.94653 13.63311 24.62381       27.55769 
1 1 1 24  13 5  o 75.41421 22.64099  25.44801       11.02957  25.44801       11.02957  0.000000       0.000000  75.41421 22.64099 ?        ?        ?              ?        
1 1 1 24  13 6  o 61.90185 14.84665  16.21798       6.380744  19.58127       10.50511  14.25178       8.032151  65.30851 22.35187 58.49518 19.54702 6.813328       29.69330 
1 1 1 24  13 7  o 34.51427 11.15230  -0.6559713     4.993037  -11.76944      10.92969  2.275054       5.612974  33.62424 16.43161 35.40430 15.08300 -1.780056      22.30459 
1 1 1 24  13 8  o 44.93559 14.13564  5.061814       7.659976  2.666377       10.61111  7.668484       11.06908  42.38350 19.24652 47.48767 20.70836 -5.104168      28.27127 
1 1 1 24  13 9  f 41.37381 12.36024  5.108190       5.304704  6.871712       6.487854  1.551420       9.213792  43.44538 17.06973 39.30223 17.88091 4.143147       24.72049 
1 1 1 24  13 10 o 47.13112 13.37403  9.357625       5.961135  11.49585       7.037323  3.925965       11.21622  51.52028 18.25059 42.74197 19.55442 8.778305       26.74807 
1 1 1 24  14 0  o 42.70472 16.42228  6.477088       5.905139  6.477088       5.905139  0.000000       0.000000  42.70472 16.42228 ?        ?        ?              ?        
1 1 1 24  14 1  o 37.16927 11.15323  3.048694       4.413838  -0.7965793     7.490061  5.094446       5.463214  34.67714 15.90687 39.66140 15.63808 -4.984264      22.30646 
1 1 1 24  14 2  o 34.39246 11.05754  -0.6631606     4.893534  2.639668       7.658579  -2.941993      6.361526  38.56752 17.00885 30.21739 14.13421 8.350128       22.11508 
1 1 1 24  14 3  o 40.96035 12.17792  5.051777       5.130579  -5.294827      11.85994  7.433823       5.690608  37.64391 18.08545 44.27679 16.31328 -6.632889      24.35583 
1 1 1 24  14 4  o 49.16309 12.93336  9.927030       5.045549  12.16884       7.734698  8.266443       6.656943  52.55478 19.07072 45.77141 17.47556 6.783371       25.86672 
1 1 1 24  14 5  o 32.13002 10.24113  0.1250419      4.129855  0.2842592      6.227477  0.4925118E-04  5.517716  33.02607 14.89473 31.23397 14.05951 1.792095       20.48225 
1 1 1 24  14 6  o 44.86649 12.53249  3.035453       5.480196  18.46135       9.224134  -5.379828      6.812943  61.02238 20.94331 28.71060 13.77064 32.31178       25.06497 
1 1 1 25  0  0  o 56.57697 23.03591  7.674138       5.798726  27.89878       27.47432  6.731201       5.932363  74.58987 41.52521 38.56406 19.95668 -0.000000      0.000000 
1 1 1 25  0  1  o 205.9648 19.52749  134.6156       21.98768  164.9293       37.75602  119.0589       27.04747  221.5727 30.05070 190.3568 24.94488 -0.000000      0.000000 
1 1 1 25  0  2  o 71.00210 24.21566  14.01304       6.699280  39.71487       26.97085  12.32304       6.916027  88.47660 43.19084 53.52760 21.91218 -0.000000      0.000000 
1 1 1 25  0  3  o 48.86740 20.11486  8.414706       6.850995  12.15307       20.50686  7.945042       7.268623  55.93306 33.70508 41.80174 21.96356 -0.000000      0.000000 
1 1 1 25  0  4  o 30.84784 15.79319  -3.370174      5.457889  -21.29869      24.98352  -2.471663      5.592981  39.92968 27.95565 21.76599 14.70311 -0.000000      0.000000 
1 1 1 25  0  5  o 57.16836 22.73851  7.968890       7.625156  30.30450       23.78575  5.410553       8.050016  77.07111 39.93943 37.26561 21.74859 -0.000000      0.000000 
1 1 1 25  0  6  o 116.7537 22.01309  51.84631       12.26639  50.52923       22.74541  52.38645       14.56609  108.4479 38.50795 125.0595 21.34110 -0.000000      0.000000 
1 1 1 25  0  7  o 57.88033 19.66666  16.19363       8.587276  8.340077       15.09669  19.95011       10.44092  47.71768 28.83685 68.04298 26.74970 -0.000000      0.000000 
1 1 1 25  0  8  o 142.3010 20.01302  72.56747       14.23486  66.33906       23.34515  76.25382       17.95996  132.0054 34.21740 152.5967 20.76664 -0.000000      0.000000 
1 1 1 25  0  9  f 61.80236 19.39646  18.14647       10.21564  -4.395784      18.62501  27.84621       12.21738  40.56906 27.23293 83.03566 27.62712 -0.000000      0.000000 
1 1 1 25  0  10 o 44.20195 19.30886  5.204763       9.818081  10.65899       15.78331  1.762089       12.53948  50.52879 29.99939 37.87510 24.31800 -0.000000      0.000000 
1 1 1 25  0  11 o 35.42599 16.78530  -3.448629      9.933491  -5.224555      14.63935  -1.933204      13.52311  34.99188 23.68130 35.86012 23.79458 -0.000000      0.000000 
1 1 1 25  0  12 o 35.93799 16.35203  0.9885614      8.151389  4.161895       11.60074  -2.106204      11.45623  39.12219 24.38921 32.75378 21.78812 -0.000000      0.000000 
1 1 1 25  0  13 f 75.49648 23.03650  27.04787       11.48509  35.50863       16.18774  18.47194       16.29755  90.61318 32.62114 60.37977 32.53588 -0.000000      0.000000 
1 1 1 25  0  14 o 156.8976 24.56306  84.30460       21.36309  84.30460       21.36309  0.000000       0.000000  156.8976 24.56306 156.8976 24.56306 -0.000000      0.000000 
1 1 1 25  0  15 o 34.37617 23.32960  -5.176609      14.41266  -5.176609      14.41266  0.000000       0.000000  34.37617 23.32960 34.37617 23.32960 -0.000000      0.000000 
1 1 1 25  0  16 o 46.15964 28.32463  8.207610       15.05854  0.000000       0.000000  8.207610       15.05854  46.15964 28.32463 46.15964 28.32463 -0.000000      0.000000 
1 1 1 25  0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 25  0  18 o 40.80671 28.36669  -11.57907      24.47977  0.000000       0.000000  -11.57907      24.47977  40.80671 28.36669 40.80671 28.36669 -0.000000      0.000000 
1 1 1 25  0  19 o 67.58757 20.77320  24.79726       13.00522  39.11069       15.38483  -11.03771      24.34300  94.95766 30.66489 40.21749 28.03156 -0.000000      0.000000 
1 1 1 25  0  20 o 50.56546 20.99610  14.11219       10.27442  15.60761       11.42540  7.791601       23.48916  53.36300 27.67329 47.76793 31.58375 -0.000000      0.000000 
1 1 1 25  0  21 o 38.33581 18.43448  1.710281       9.228730  1.058249       9.996187  5.474144       24.01690  31.65257 20.81974 45.01904 30.42793 -0.000000      0.000000 
1 1 1 25  0  22 o 35.55420 17.72899  -2.474652      7.782125  -4.338580      8.238004  12.98180       23.72261  24.14223 16.70408 46.96618 31.27685 -0.000000      0.000000 
1 1 1 25  0  23 o 48.32025 18.96095  16.12995       9.603158  20.09557       10.55050  -3.024899      23.18765  59.09130 27.20082 37.54921 26.42319 -0.000000      0.000000 
1 1 1 25  1  0  o 212.6935 13.51316  143.5013       17.15866  148.0539       25.16264  139.5443       23.45887  215.5708 19.51731 209.8162 18.69484 5.754593       27.02633 
1 1 1 25  1  1  o 115.5257 11.15841  42.30018       7.194617  28.37621       9.839193  58.29984       10.54710  93.36438 18.27528 137.6871 12.80837 -44.32268      22.31681 
1 1 1 25  1  2  o 187.6179 13.53380  111.6206       15.15798  120.2742       22.21169  104.0776       20.73740  194.4210 19.10258 180.8148 19.17670 13.60620       27.06759 
1 1 1 25  1  3  o 76.47932 12.32566  17.91825       5.193022  22.73610       9.411643  15.80946       6.226652  82.95522 19.32877 70.00343 15.29987 12.95180       24.65131 
1 1 1 25  1  4  o 92.29816 11.61052  25.28151       6.041896  33.80959       10.55636  21.12690       7.368061  103.6069 17.03644 80.98937 15.77899 22.61757       23.22104 
1 1 1 25  1  5  o 66.70978 14.03541  14.69928       5.789919  13.02634       10.51238  15.42775       6.936893  64.74031 22.35006 68.67924 16.98368 -3.938927      28.07081 
1 1 1 25  1  6  o 206.7087 14.45742  140.6584       17.25709  126.4636       27.25554  150.1567       22.29536  195.4965 23.31146 217.9209 17.10682 -22.42435      28.91483 
1 1 1 25  1  7  o 168.4294 12.89735  90.04639       12.77310  93.60405       20.10394  87.63810       16.54072  170.2852 19.74049 166.5736 16.60359 3.711639       25.79469 
1 1 1 25  1  8  o 96.54907 14.81272  34.19020       7.934402  22.47189       14.26770  39.43671       9.546765  80.64688 26.00307 112.4513 14.19533 -31.80437      29.62544 
1 1 1 25  1  9  o 96.00993 14.82931  33.43501       7.801681  23.95494       14.36921  37.39781       9.290274  82.62605 26.03829 109.3938 14.20004 -26.76778      29.65862 
1 1 1 25  1  10 o 43.32411 13.56995  0.4627401E-01  5.866198  -3.924568      13.18554  1.026191       6.550151  47.89403 21.62997 38.75420 16.39265 9.139828       27.13990 
1 1 1 25  1  11 o 139.1196 12.94091  64.97888       10.01970  46.66722       14.52235  81.61527       13.84212  117.0941 21.53087 161.1451 14.36280 -44.05104      25.88181 
1 1 1 25  1  12 o 56.82816 13.52906  6.619172       5.650884  19.28222       10.02249  0.7176084      6.842112  74.74938 21.35545 38.90694 16.61586 35.84244       27.05813 
1 1 1 25  1  13 o 71.16322 17.41305  15.92866       7.665578  19.10417       17.81393  15.20702       8.492027  75.42898 28.63786 66.89747 19.81742 8.531509       34.82610 
1 1 1 25  1  14 o 93.96400 18.86806  32.31335       11.09603  26.63622       14.69954  39.83292       16.91748  84.86782 26.27017 103.0602 27.09047 -18.19238      37.73613 
1 1 1 25  1  15 f 74.40614 25.68860  19.88497       13.88762  19.88497       13.88762  0.000000       0.000000  74.40614 25.68860 ?        ?        ?              ?        
1 1 1 25  1  16 o 90.77107 34.69613  36.03069       26.25950  36.03069       26.25950  0.000000       0.000000  90.77107 34.69613 ?        ?        ?              ?        
1 1 1 25  1  17 o 74.51333 20.26197  16.72494       8.857117  29.75388       28.56076  15.33860       9.316424  83.29305 34.66233 65.73360 20.99315 17.55945       40.52394 
1 1 1 25  1  18 o 55.61400 15.82102  8.862076       7.531451  5.547409       15.25035  9.931263       8.661373  56.13553 24.39511 55.09246 20.15187 1.043068       31.64204 
1 1 1 25  1  19 o 45.75974 14.21495  -3.388181      6.708280  12.82922       13.41097  -8.799997      7.747131  60.91475 24.34628 30.60472 14.68054 30.31002       28.42990 
1 1 1 25  1  20 o 61.34071 16.13062  11.67997       7.747818  25.05362       13.64052  5.310297       9.413791  75.44326 25.47170 47.23816 19.79847 28.20510       32.26123 
1 1 1 25  1  21 o 36.98212 12.22992  -2.032619      5.547387  -4.104562      12.41216  -1.515449      6.201190  41.58726 19.54478 32.37697 14.70666 9.210285       24.45985 
1 1 1 25  1  22 o 46.58107 13.39185  5.811872       6.646885  -4.514153      10.14392  13.58147       8.799103  36.78383 17.40382 56.37831 20.35862 -19.59448      26.78370 
1 1 1 25  1  23 o 52.33813 12.73557  6.022770       5.832259  25.19452       9.681721  -4.896968      7.306808  74.16906 20.91990 30.50721 14.53053 43.66185       25.47113 
1 1 1 25  2  0  o 65.58869 12.65795  14.91810       5.363639  7.455183       8.960022  19.08591       6.695895  54.00984 20.35721 77.16754 15.04922 -23.15770      25.31591 
1 1 1 25  2  1  o 169.6360 10.67879  86.61372       10.65170  107.8204       17.02606  72.97598       13.65368  186.0503 15.30162 153.2218 14.89989 32.82855       21.35758 
1 1 1 25  2  2  o 40.37624 12.21145  1.655225       4.140131  -1.910752      10.54682  2.304818       4.501456  44.99585 19.89598 35.75663 14.16431 9.239223       24.42289 
1 1 1 25  2  3  o 192.3873 13.64283  109.2496       13.64773  137.6804       28.32935  100.6570       15.57414  204.7352 23.13651 180.0394 14.46406 24.69580       27.28566 
1 1 1 25  2  4  o 122.5017 12.21429  46.89248       8.238040  48.71003       14.95865  46.10124       9.869584  122.9232 20.34755 122.0801 13.51785 0.8431091      24.42857 
1 1 1 25  2  5  o 135.9496 17.87729  74.04296       13.08444  33.39322       21.79492  96.94942       16.36083  95.92239 32.19827 175.9767 15.54547 -80.05432      35.75459 
1 1 1 25  2  6  o 49.93262 14.22913  4.676008       5.025219  5.693549       13.03645  4.498424       5.446102  57.35788 23.60184 42.50737 15.90050 14.85051       28.45827 
1 1 1 25  2  7  o 108.1468 15.28234  41.98856       8.091256  33.18264       16.83138  44.63519       9.227412  96.17263 27.73483 120.1210 12.84443 -23.94834      30.56469 
1 1 1 25  2  8  o 58.30937 15.50015  6.116570       5.410011  17.80787       14.69180  4.282600       5.818885  73.90334 26.34962 42.71540 16.33143 31.18794       31.00030 
1 1 1 25  2  9  o 151.6131 16.84776  85.90296       12.71720  59.66530       22.72188  97.87099       15.34592  126.5213 30.40603 176.7048 14.52105 -50.18353      33.69552 
1 1 1 25  2  10 o 169.7775 18.14282  108.1483       15.73801  76.99394       26.83339  124.4848       19.43101  141.8207 32.35223 197.7343 16.43112 -55.91364      36.28565 
1 1 1 25  2  11 o 107.2173 19.17636  39.52569       8.840137  43.45622       26.82391  39.04678       9.363222  102.9019 35.69162 111.5326 14.03709 -8.630775      38.35273 
1 1 1 25  2  12 o 89.49220 14.96240  23.89261       6.882761  36.33764       14.64232  20.36289       7.797972  100.7660 24.52789 78.21844 17.14283 22.54751       29.92480 
1 1 1 25  2  13 o 50.74131 15.80203  0.5712272      5.724207  10.35565       18.19620  -0.5034090     6.030368  66.51704 27.67287 34.96558 15.26528 31.55145       31.60406 
1 1 1 25  2  14 o 95.45827 19.73987  31.82373       11.94878  49.74620       19.86654  21.66579       14.95637  113.5431 29.11694 77.37347 26.66184 36.16959       39.47974 
1 1 1 25  2  15 o 88.61658 23.60495  28.59561       12.73452  28.59561       12.73452  0.000000       0.000000  88.61658 23.60495 ?        ?        ?              ?        
1 1 1 25  2  16 o 128.7855 26.18084  79.10970       21.64263  69.34399       34.54553  85.41914       27.76743  115.2149 40.47358 142.3561 33.22100 -27.14121      52.36168 
1 1 1 25  2  17 o 57.53973 18.13608  6.172103       7.137817  0.000000       31.19408  6.513120       7.332353  66.86800 31.28429 48.21146 18.35656 18.65653       36.27216 
1 1 1 25  2  18 o 48.29202 15.75566  0.2365056      8.662989  -71.73238      34.55685  5.062652       8.948741  48.87790 24.68702 47.70613 19.58353 1.171768       31.51133 
1 1 1 25  2  19 o 58.28713 18.51045  -2.854362      11.04274  -11.81235      12.43772  30.49500       23.99824  38.56505 18.52606 78.00921 32.05202 -39.44416      37.02090 
1 1 1 25  2  20 o 48.66445 14.65971  4.732617       6.355001  10.58976       13.57887  3.089928       7.191153  56.44030 23.72307 40.88861 17.22917 15.55169       29.31942 
1 1 1 25  2  21 o 47.78756 14.30464  5.662605       6.024140  11.09089       12.85966  4.136475       6.818582  54.55253 23.01613 41.02259 16.99261 13.52994       28.60928 
1 1 1 25  2  22 o 37.53094 12.36517  -1.074461      6.072654  -2.394291      12.06328  -0.6264763     7.028099  40.66088 19.15853 34.40099 15.63778 6.259895       24.73034 
1 1 1 25  2  23 o 28.04759 9.813255  -11.88801      5.849244  -28.42789      11.93979  -6.664971      6.709532  28.35258 14.34269 27.74259 13.39729 0.6099930      19.62651 
1 1 1 25  3  0  o 131.4579 17.39548  60.63535       10.30293  53.94653       23.58245  62.21324       11.45387  121.0423 32.06535 141.8736 13.49908 -20.83133      34.79097 
1 1 1 25  3  1  o 72.09844 13.89454  14.01151       5.318871  24.72445       11.60896  11.16515       5.983892  85.45173 22.43120 58.74515 16.40348 26.70658       27.78908 
1 1 1 25  3  2  o 152.6002 12.06178  75.73811       10.08240  67.03266       17.65226  79.95323       12.28313  144.1340 20.47799 161.0664 12.75139 -16.93237      24.12356 
1 1 1 25  3  3  o 189.1238 17.62356  133.8808       16.49897  83.14738       27.85825  161.2897       20.47637  150.9015 31.86789 227.3462 15.05979 -76.44467      35.24712 
1 1 1 25  3  4  o 114.8756 16.23573  52.84278       9.222792  28.35999       18.81558  60.58540       10.58111  89.59177 29.91748 140.1595 12.62299 -50.56773      32.47145 
1 1 1 25  3  5  o 202.0226 18.89139  156.1117       18.44247  99.73843       32.43091  183.0550       22.42065  162.4472 34.44938 241.5980 15.51703 -79.15076      37.78278 
1 1 1 25  3  6  o 176.2948 15.45334  88.26923       12.48571  126.6951       31.45845  81.08438       13.60301  191.2443 27.50441 161.3453 14.09718 29.89899       30.90668 
1 1 1 25  3  7  o 84.36272 16.61036  18.81650       5.643800  33.08701       19.27504  17.47830       5.902491  94.87615 30.18508 73.84930 13.87360 21.02686       33.22071 
1 1 1 25  3  8  o 54.20619 15.41254  6.434494       5.203994  4.193590       17.27975  6.658013       5.457362  61.21008 26.27993 47.20230 16.11057 14.00777       30.82507 
1 1 1 25  3  9  o 85.35282 16.73137  24.16189       6.623675  23.45656       20.27446  24.24617       7.008231  82.48429 30.71356 88.22135 13.28276 -5.737061      33.46273 
1 1 1 25  3  10 o 78.03432 15.44029  22.66844       6.455359  10.40736       18.49480  24.36938       6.888587  67.63887 27.99916 88.42976 13.02523 -20.79089      30.88057 
1 1 1 25  3  11 f 50.05901 15.32428  3.867751       4.124053  1.646862       19.79122  3.968562       4.216615  61.53133 27.22874 38.58669 14.06876 22.94464       30.64856 
1 1 1 25  3  12 o 78.46588 17.20601  22.02706       6.738478  6.325685       26.90938  23.07752       6.960238  71.21516 31.62031 85.71659 13.57728 -14.50143      34.41201 
1 1 1 25  3  13 o 57.75727 18.73194  -4.445908      10.99693  11.06696       26.12055  -7.787864      12.12374  73.13857 31.85502 42.37596 19.71802 30.76261       37.46388 
1 1 1 25  3  14 o 72.54338 28.26189  17.39348       17.66463  17.39348       17.66463  0.000000       0.000000  72.54338 28.26189 ?        ?        ?              ?        
1 1 1 25  3  15 o 76.75688 30.71096  20.88870       21.36452  20.88870       21.36452  0.000000       0.000000  76.75688 30.71096 ?        ?        ?              ?        
1 1 1 25  3  16 f 66.17872 20.43367  7.628114       8.134979  27.42275       33.06837  6.353007       8.392905  82.79286 35.95115 49.56457 19.43335 33.22829       40.86734 
1 1 1 25  3  17 o 65.24828 20.56011  2.571884       6.349365  47.14500       33.03000  0.8615990      6.470031  93.08077 37.84882 37.41577 16.07293 55.66500       41.12022 
1 1 1 25  3  18 o 72.34660 20.69844  12.43092       8.470344  46.71392       29.32061  9.309293       8.847575  90.99004 36.11627 53.70318 20.23156 37.28686       41.39687 
1 1 1 25  3  19 f 59.63753 14.48690  13.83931       5.993209  4.095205       15.62090  15.52121       6.489865  53.22054 23.82937 66.05452 16.48158 -12.83398      28.97380 
1 1 1 25  3  20 o 43.78258 13.93303  2.063164       5.686515  3.743732       15.04807  1.783198       6.141937  50.77626 23.00331 36.78890 15.72783 13.98736       27.86606 
1 1 1 25  3  21 o 30.67373 10.32980  -6.910378      5.419251  -25.79465      11.10699  -1.010195      6.208388  28.69361 14.42896 32.65385 14.78594 -3.960245      20.65960 
1 1 1 25  3  22 o 47.44858 12.86001  9.036227       5.523482  -4.211777      13.33741  11.77872       6.068323  40.54391 19.39891 54.35324 16.88791 -13.80934      25.72001 
1 1 1 25  3  23 o 45.08919 13.95811  2.400050       6.593777  19.93229       12.59906  -4.213483      7.738132  58.61995 23.53799 31.55842 15.00926 27.06153       27.91622 
1 1 1 25  4  0  o 78.52863 12.34906  16.25690       4.592573  27.88661       11.11451  13.86243       5.043248  91.18132 20.83689 65.87593 13.25976 25.30539       24.69812 
1 1 1 25  4  1  o 43.87542 13.41955  2.115193       5.221219  -14.51010      15.54175  4.230248       5.543398  45.58784 21.56101 42.16299 15.98312 3.424858       26.83910 
1 1 1 25  4  2  o 105.2285 17.61189  41.01343       8.340146  31.14181       22.74456  42.54696       8.964581  93.07401 32.82759 117.3830 12.76964 -24.30898      35.22377 
1 1 1 25  4  3  o 68.87477 15.34991  7.647051       4.937476  31.70739       15.53028  4.941658       5.207673  94.74090 26.41606 43.00864 15.64193 51.73225       30.69981 
1 1 1 25  4  4  o 193.7639 17.60232  141.5749       16.76866  88.32239       28.52451  169.6972       20.72876  154.6215 31.90469 232.9064 14.88146 -78.28488      35.20465 
1 1 1 25  4  5  o 88.62212 15.97211  30.85663       7.119037  14.10235       19.81796  33.33892       7.628201  73.31905 29.49243 103.9252 12.27312 -30.60612      31.94422 
1 1 1 25  4  6  o 121.9049 17.92031  61.49399       10.34992  34.50888       23.49232  67.99326       11.52912  95.77171 33.39129 148.0381 13.02196 -52.26643      35.84061 
1 1 1 25  4  7  o 62.01848 16.18006  10.15296       5.434391  10.65157       18.37916  10.10519       5.688756  68.27003 28.05000 55.76693 16.13614 12.50310       32.36012 
1 1 1 25  4  8  f 75.88321 16.41207  19.47942       6.053839  10.27724       22.13346  20.22350       6.293838  71.15018 30.11668 80.61624 13.05409 -9.466064      32.82413 
1 1 1 25  4  9  o 58.96088 16.13029  8.900016       5.181381  4.466452       20.44458  9.204327       5.356250  64.64159 28.16744 53.28016 15.72706 11.36142       32.26059 
1 1 1 25  4  10 o 79.63788 17.52829  17.59410       5.922698  28.98294       21.36567  16.64609       6.164274  87.87191 31.72507 71.40385 14.91590 16.46806       35.05659 
1 1 1 25  4  11 o 138.7046 18.39728  72.82912       11.69272  61.00220       25.72385  75.90908       13.12723  122.2429 33.96666 155.1663 14.14587 -32.92337      36.79456 
1 1 1 25  4  12 o 140.2147 17.95106  49.10936       8.578809  103.5595       31.33738  44.69814       8.919543  160.7824 33.66874 119.6470 12.46506 41.13541       35.90211 
1 1 1 25  4  13 o 65.97078 28.73767  7.007429       21.26588  7.007429       21.26588  0.000000       0.000000  65.97078 28.73767 ?        ?        ?              ?        
1 1 1 25  4  14 o 58.64259 25.55762  4.122066       16.83779  4.122066       16.83779  0.000000       0.000000  58.64259 25.55762 ?        ?        ?              ?        
1 1 1 25  4  15 o 78.29979 19.14719  17.79392       8.867516  37.34634       21.05551  13.57825       9.776848  93.68275 31.64639 62.91684 21.56305 30.76591       38.29437 
1 1 1 25  4  16 o 58.29317 16.94321  9.920650       7.014693  -28.21344      32.94891  11.73113       7.179279  58.18070 28.45255 58.40565 18.40496 -0.2249565     33.88643 
1 1 1 25  4  17 o 50.62785 16.87559  -1.141034      6.837275  9.670673       24.86067  -2.025727      7.111514  66.03264 29.77224 35.22306 15.89832 30.80958       33.75119 
1 1 1 25  4  18 o 50.30537 16.82256  2.795087       6.073519  -7.964956      32.83869  3.176188       6.180140  60.81687 29.43417 39.79388 16.29795 21.02298       33.64511 
1 1 1 25  4  19 o 65.80505 15.34073  18.68905       7.373127  7.094027       16.44385  21.60679       8.248803  55.28141 24.62208 76.32870 18.30589 -21.04729      30.68146 
1 1 1 25  4  20 o 54.06319 15.50112  10.27696       7.036198  13.10282       14.40361  9.391253       8.063831  57.34513 24.28536 50.78124 19.27069 6.563892       31.00223 
1 1 1 25  4  21 o 66.92989 16.40503  21.39550       7.592794  21.86206       17.85539  21.29251       8.389072  61.86987 26.64119 71.98991 19.15064 -10.12004      32.81005 
1 1 1 25  4  22 o 46.12357 14.14972  7.432154       6.697335  6.486029       13.93577  7.716302       7.637098  47.00672 21.61227 45.24043 18.26933 1.766285       28.29944 
1 1 1 25  5  0  o 37.16027 11.39648  -0.1801224     4.602299  -1.622367      7.510447  0.6870980      5.823863  37.89681 16.77160 36.42373 15.43478 1.473080       22.79296 
1 1 1 25  5  1  o 86.03224 13.47361  26.47995       6.311265  18.66597       11.92395  29.52100       7.438678  74.37405 23.74970 97.69044 12.73202 -23.31640      26.94722 
1 1 1 25  5  2  o 60.17155 13.55991  -0.5407239     5.170887  29.91779       13.27580  -5.987905      5.614258  92.82126 23.80156 27.52183 12.99885 65.29942       27.11982 
1 1 1 25  5  3  o 41.40342 12.27383  1.952716       4.961002  -8.941241      10.96556  4.756354       5.562868  39.62746 18.54250 43.17938 16.08613 -3.551922      24.54766 
1 1 1 25  5  4  o 120.9960 14.45879  53.75564       8.758163  36.60763       15.90648  61.21603       10.49175  101.3408 26.08946 140.6513 12.47263 -39.31049      28.91758 
1 1 1 25  5  5  o 114.0361 13.01733  31.68383       7.225847  63.00022       17.74187  25.45626       7.911757  138.0110 21.49510 90.06110 14.68890 47.94990       26.03466 
1 1 1 25  5  6  o 55.16969 15.24324  7.459598       4.917164  3.691018       17.40785  7.786358       5.125908  60.73757 26.22891 49.60180 15.53928 11.13578       30.48647 
1 1 1 25  5  7  o 48.56848 15.20665  2.164654       4.381439  3.744506       18.59997  2.071838       4.508305  62.06970 26.95759 35.06726 14.08036 27.00245       30.41329 
1 1 1 25  5  8  o 64.69217 17.09583  11.19340       5.499107  9.596709       22.90472  11.29107       5.664793  70.78875 30.32065 58.59559 15.80277 12.19316       34.19166 
1 1 1 25  5  9  o 100.5671 18.00320  33.23468       7.789649  39.66256       23.37605  32.43175       8.261856  99.43471 33.34591 101.6996 13.58352 -2.264854      36.00641 
1 1 1 25  5  10 o 65.88434 19.57884  10.21769       6.395861  -4.890210      39.33267  10.62802       6.482135  74.90093 35.07002 56.86774 17.41889 18.03319       39.15768 
1 1 1 25  5  11 o 57.71438 19.01114  -0.6734765     4.768131  25.72229       30.20079  -1.348248      4.828692  85.36735 35.59449 30.06142 13.36885 55.30593       38.02228 
1 1 1 25  5  12 o 56.84209 26.46533  -8.567396      21.89358  -8.567396      21.89358  0.000000       0.000000  56.84209 26.46533 ?        ?        ?              ?        
1 1 1 25  5  13 o 81.48373 33.09011  24.64672       25.20562  24.64672       25.20562  0.000000       0.000000  81.48373 33.09011 ?        ?        ?              ?        
1 1 1 25  5  14 o 57.37461 16.11595  9.316702       7.998102  -3.720590      18.18562  12.44322       8.905641  54.10178 24.80570 60.64743 20.58089 -6.545650      32.23191 
1 1 1 25  5  15 o 50.82866 16.87715  2.195986       6.206989  -14.76347      31.32868  2.888902       6.332520  61.32135 29.44311 40.33596 16.50624 20.98539       33.75430 
1 1 1 25  5  16 o 43.66680 15.42033  -3.200457      5.932454  -34.09644      32.31418  -2.122816      6.035028  55.03684 27.16304 32.29676 14.60531 22.74009       30.84065 
1 1 1 25  5  17 o 71.10742 17.20905  21.20459       7.925004  -5.844524      32.11853  22.95815       8.177854  61.64188 29.65243 80.57297 17.47397 -18.93109      34.41811 
1 1 1 25  5  18 o 42.11753 13.25022  1.002572       6.510011  -16.43706      15.35776  4.822572       7.187716  40.49363 19.72020 43.74143 17.70273 -3.247803      26.50043 
1 1 1 25  5  19 o 60.24667 15.18764  15.35201       6.827581  5.161617       17.63700  17.14834       7.404940  53.29910 24.43435 67.19423 18.04494 -13.89513      30.37528 
1 1 1 25  5  20 o 71.79498 16.75573  21.00857       6.994764  32.62109       16.87152  18.59826       7.686484  75.19002 28.01372 68.39995 18.39156 6.790070       33.51146 
1 1 1 25  5  21 o 50.02443 14.83383  9.381171       6.331255  12.38596       15.54066  8.783208       6.932663  52.67440 23.66346 47.37447 17.89443 5.299931       29.66766 
1 1 1 25  5  22 o 42.48732 12.63533  6.396366       5.524956  -16.12065      17.47891  8.895882       5.823538  38.23011 19.05587 46.74453 16.59758 -8.514416      25.27066 
1 1 1 25  6  0  o 67.99656 14.15215  13.39700       6.578037  5.544414       8.479342  25.26572       10.42456  49.68317 19.51643 86.30995 20.49982 -36.62679      28.30430 
1 1 1 25  6  1  o 81.24713 12.24554  24.35990       5.367522  14.66685       10.04478  28.23380       6.350161  66.67706 21.84067 95.81719 11.08141 -29.14013      24.49107 
1 1 1 25  6  2  o 71.59276 13.36090  16.69835       5.421376  18.15170       10.11309  16.11226       6.422136  73.02538 21.62490 70.16014 15.69773 2.865242       26.72181 
1 1 1 25  6  3  o 44.72472 12.59877  4.613803       4.475598  -6.868351      12.23743  6.386794       4.808744  43.72532 20.15831 45.72414 15.11815 -1.998821      25.19754 
1 1 1 25  6  4  f 36.13772 11.59711  -2.805904      5.217052  -22.78110      12.53124  1.382214       5.737965  35.11305 17.24854 37.16238 15.50675 -2.049335      23.19422 
1 1 1 25  6  5  o 209.5678 18.34577  148.0499       22.41666  130.5739       28.16972  178.2250       37.01579  195.3347 24.11331 223.8009 27.65534 -28.46614      36.69154 
1 1 1 25  6  6  o 35.99953 12.34869  -7.430320      4.797462  -4.706858      13.63741  -7.814960      5.125055  47.86094 21.76670 24.13812 11.66923 23.72282       24.69737 
1 1 1 25  6  7  o 70.56612 14.45230  11.61083       4.707090  27.44158       13.47140  9.409266       5.023744  87.44368 24.68132 53.68857 15.04357 33.75511       28.90461 
1 1 1 25  6  8  o 99.78316 15.50939  29.46835       6.590877  41.98514       18.28097  27.59830       7.066094  105.4898 28.36262 94.07654 12.55891 11.41325       31.01878 
1 1 1 25  6  9  o 84.99005 18.72999  23.71120       6.291042  20.61265       31.27390  23.84188       6.422324  82.52317 35.39045 87.45692 12.27868 -4.933754      37.45998 
1 1 1 25  6  10 o 81.45906 19.47741  24.89182       9.028697  0.2007302E-01  36.62718  26.50089       9.316175  74.24275 34.45386 88.67536 18.17716 -14.43261      38.95481 
1 1 1 25  6  11 o 130.5605 32.07202  68.89937       24.86193  68.89937       24.86193  0.000000       0.000000  130.5605 32.07202 ?        ?        ?              ?        
1 1 1 25  6  12 o 51.01535 24.40052  -17.33743      21.05990  -17.33743      21.05990  0.000000       0.000000  51.01535 24.40052 ?        ?        ?              ?        
1 1 1 25  6  13 o 66.04804 19.88342  8.240034       12.22889  22.50230       24.02138  3.250661       14.20779  78.01529 32.06250 54.08080 23.52439 23.93449       39.76683 
1 1 1 25  6  14 o 63.22820 17.44017  12.73144       7.480734  3.636151       24.52889  13.66415       7.854945  63.97602 29.13291 62.48039 19.18104 1.495632       34.88035 
1 1 1 25  6  15 o 67.00284 18.79043  16.02943       7.834363  0.000000       0.000000  16.02943       7.834363  ?        ?        67.00284 18.79043 ?              ?        
1 1 1 25  6  16 o 69.57709 17.36943  17.11984       6.340861  15.89042       26.53007  17.19433       6.530117  68.73492 30.89491 70.41925 15.88374 -1.684326      34.73886 
1 1 1 25  6  17 f 59.57308 16.52641  9.585109       6.202868  22.91926       17.44494  7.655306       6.636566  70.94073 27.95290 48.20543 17.63872 22.73529       33.05282 
1 1 1 25  6  18 o 62.64709 18.08860  13.29247       10.70745  30.78571       17.86385  3.483626       13.37669  76.44211 28.75760 48.85207 21.94972 27.59003       36.17720 
1 1 1 25  6  19 o 73.38112 18.22509  22.96328       6.873217  47.14476       39.67915  22.21527       6.978713  68.62735 32.99903 78.13490 15.48160 -9.507545      36.45018 
1 1 1 25  6  20 o 49.18911 15.24430  6.614868       5.358625  18.33984       19.32346  5.638079       5.577369  57.31690 26.00654 41.06131 15.91273 16.25558       30.48860 
1 1 1 25  6  21 o 46.69981 13.87133  8.646327       5.776726  -1.691904      19.61820  9.627805       6.044721  44.94306 21.97377 48.45656 16.93542 -3.513500      27.74265 
1 1 1 25  7  0  o 55.80792 19.52673  9.561233       8.037149  9.561233       8.037149  0.000000       0.000000  55.80792 19.52673 ?        ?        ?              ?        
1 1 1 25  7  1  o 125.8408 11.05275  50.67628       8.203003  47.31748       12.39410  53.29444       10.94261  121.3937 17.07154 130.2879 14.04334 -8.894211      22.10549 
1 1 1 25  7  2  o 105.2145 12.39605  39.09184       7.094495  16.34685       10.05206  61.66633       10.01431  69.34337 21.76670 141.0856 11.86839 -71.74228      24.79209 
1 1 1 25  7  3  o 72.85526 12.12268  17.15403       4.565433  17.52160       9.768066  17.05129       5.164197  71.48895 21.27179 74.22157 11.63393 -2.732620      24.24535 
1 1 1 25  7  4  o 124.8084 15.65118  69.17046       8.795258  28.21486       18.37234  81.34705       10.01777  86.94063 29.56036 162.6762 10.29676 -75.73561      31.30236 
1 1 1 25  7  5  o 45.05908 12.34026  5.040130       4.508892  0.000000       9.412081  6.541312       5.136666  43.80779 19.09983 46.31038 15.63089 -2.502586      24.68053 
1 1 1 25  7  6  o 67.52608 24.34886  14.94413       12.57970  14.94413       12.57970  0.000000       0.000000  67.52608 24.34886 ?        ?        ?              ?        
1 1 1 25  7  7  o 38.17914 12.04864  -3.124086      5.926060  -13.58498      10.17444  2.246708       7.290298  34.35470 16.56714 42.00358 17.49881 -7.648876      24.09727 
1 1 1 25  7  8  o 64.44214 17.57196  4.977868       6.858981  30.05179       19.69224  1.515923       7.317184  87.92383 30.57628 40.96044 17.32588 46.96339       35.14392 
1 1 1 25  7  9  o 41.18687 13.51613  -3.763301      6.759461  -12.95332      15.29981  -1.534487      7.534679  44.83260 21.25896 37.54114 16.69730 7.291462       27.03226 
1 1 1 25  7  10 o 60.84251 25.85940  7.139809       16.42848  7.139809       16.42848  0.000000       0.000000  60.84251 25.85940 ?        ?        ?              ?        
1 1 1 25  7  11 o 70.25964 20.26793  15.18081       12.37020  15.78287       24.51152  14.97506       14.32875  73.39504 31.39967 67.12423 25.63624 6.270813       40.53587 
1 1 1 25  7  12 o 86.21883 22.99760  20.39006       7.712456  57.24563       46.22877  19.33489       7.822081  97.56406 42.43636 74.87360 17.74019 22.69046       45.99520 
1 1 1 25  7  13 o 90.16289 23.05846  26.84223       9.222613  59.41242       46.93356  25.53407       9.406001  95.19810 42.03856 85.12768 18.96125 10.07043       46.11691 
1 1 1 25  7  14 o 57.31547 18.89498  3.514598       7.794421  12.98966       33.86931  2.984729       8.009398  71.33035 33.11259 43.30059 18.21091 28.02976       37.78995 
1 1 1 25  7  15 o 74.02998 18.61209  20.28705       6.478224  6.581556       46.92582  20.55334       6.540853  70.19935 34.24895 77.86063 14.58247 -7.661278      37.22417 
1 1 1 25  7  16 o 69.74213 13.67694  23.10112       6.435134  -17.85899      24.10580  26.24410       6.677464  49.81371 24.35568 89.67055 12.45132 -39.85684      27.35387 
1 1 1 25  7  17 o 56.06752 15.24558  11.62451       5.721411  -0.3799043     23.20413  12.40158       5.903685  53.97897 25.76078 58.15607 16.31236 -4.177101      30.49116 
1 1 1 25  7  18 o 37.90798 12.97576  -0.5966443     4.696527  -12.61655      20.39392  0.7651625E-01  4.826247  45.19718 22.16202 30.61878 13.50284 14.57840       25.95153 
1 1 1 25  7  19 o 86.81403 12.94225  44.68005       7.816394  1.441674       19.70783  52.75116       8.514724  48.36398 23.25569 125.2641 11.36574 -76.90009      25.88450 
1 1 1 25  7  20 o 45.01915 14.64327  5.172719       5.273873  12.70564       23.13627  4.759853       5.416471  51.53241 24.88389 38.50589 15.44324 13.02653       29.28655 
1 1 1 25  8  0  o 43.55689 12.69234  -0.8814434E-01 5.782127  -6.832430      7.753584  8.361587       8.678726  33.03297 15.49981 54.08081 20.10319 -21.04784      25.38469 
1 1 1 25  8  1  o 66.95107 13.86496  14.39912       5.918564  10.43986       7.626221  20.39530       9.385110  56.95281 19.04661 76.94931 20.15379 -19.99650      27.72992 
1 1 1 25  8  2  o 170.0769 12.37689  96.03636       12.13806  83.03866       18.95091  105.0776       15.80562  157.9863 20.05693 182.1675 14.50756 -24.18127      24.75378 
1 1 1 25  8  3  o 90.20941 13.24007  27.24666       6.902343  32.41812       10.24298  22.94506       9.341901  98.50293 18.05253 81.91589 19.37278 16.58704       26.48015 
1 1 1 25  8  4  f 71.06316 13.59249  17.51772       6.185969  11.09820       9.037937  23.17553       8.484802  59.01856 20.70362 83.10777 17.61769 -24.08921      27.18498 
1 1 1 25  8  5  o 39.19917 12.45002  -2.255655      5.739767  -0.9217290     9.911554  -2.928705      7.040433  43.65604 19.29631 34.74230 15.73735 8.913738       24.90004 
1 1 1 25  8  6  o 68.37368 14.74697  16.60619       6.783080  11.18296       10.93615  19.99696       8.647373  60.42706 22.54609 76.32030 19.01489 -15.89324      29.49394 
1 1 1 25  8  7  o 68.18872 25.17933  15.59930       13.57011  15.59930       13.57011  0.000000       0.000000  68.18872 25.17933 ?        ?        ?              ?        
1 1 1 25  8  8  o 80.92692 22.03554  21.63113       9.956525  17.86638       45.47519  21.82068       10.20410  83.47572 38.61536 78.37812 21.23943 5.097595       44.07108 
1 1 1 25  8  9  o 122.6213 22.00354  71.41190       16.77680  41.62297       35.81910  79.78338       18.98839  92.92813 38.75707 152.3144 20.84495 -59.38626      44.00708 
1 1 1 25  8  10 o 77.96021 18.14518  21.03308       8.301597  0.000000       0.000000  21.03308       8.301597  ?        ?        77.96021 18.14518 ?              ?        
1 1 1 25  8  11 o 94.16810 21.89796  29.93302       8.410603  53.71716       43.65319  29.01608       8.571193  94.07738 41.07196 94.25881 15.20453 -0.1814270     43.79593 
1 1 1 25  8  12 o 67.20740 18.78030  15.13687       7.390823  -13.51347      43.54207  15.98682       7.499651  67.25066 32.85004 67.16413 18.21192 0.8653259E-01  37.56060 
1 1 1 25  8  13 o 49.30624 17.26561  -2.873928      6.699580  3.030708       32.38859  -3.137862      6.847677  65.42571 30.99699 33.18678 15.21814 32.23894       34.53122 
1 1 1 25  8  14 o 64.19099 16.69402  14.65170       6.173378  10.62635       24.78359  14.91798       6.374296  63.54705 29.07071 64.83493 16.42117 -1.287880      33.38804 
1 1 1 25  8  15 o 53.27210 15.49819  9.319803       5.884939  -29.40203      32.64552  10.62039       5.982955  52.32890 26.07693 54.21530 16.75615 -1.886402      30.99637 
1 1 1 25  8  16 o 62.76136 15.74389  15.54527       5.781969  13.43202       22.51477  15.69448       5.982611  59.63222 27.43690 65.89050 15.44980 -6.258274      31.48778 
1 1 1 25  8  17 o 46.32089 14.39855  6.023175       5.618633  -7.566063      22.92224  6.891841       5.795432  48.30008 23.64405 44.34171 16.43871 3.958374       28.79709 
1 1 1 25  8  18 o 79.10216 14.93474  32.76179       6.892072  23.40456       22.46384  33.73412       7.241309  59.06424 27.25855 99.14008 12.21298 -40.07583      29.86947 
1 1 1 25  8  19 o 41.17226 14.14300  2.188247       4.994550  2.213162       29.10939  2.187491       5.069733  48.90030 24.40898 33.44422 14.29335 15.45608       28.28601 
1 1 1 25  9  0  o 85.46562 19.65141  28.95358       9.617964  3.165388       37.38482  30.78141       9.952983  75.32313 34.90324 95.60812 18.06862 -20.28499      39.30282 
1 1 1 25  9  1  o 53.49149 18.03619  -0.7992388     8.593120  -25.38428      35.85783  0.6986880      8.851031  63.85517 30.86901 43.12780 18.66337 20.72737       36.07239 
1 1 1 25  9  2  o 104.5750 19.61595  37.42146       11.81761  0.000000       0.000000  37.42146       11.81761  ?        ?        104.5750 19.61595 ?              ?        
1 1 1 25  9  3  o 71.03394 16.65020  18.68030       8.426994  8.865878       16.55180  22.11451       9.790970  62.65816 26.25650 79.40972 20.48201 -16.75156      33.30040 
1 1 1 25  9  4  o 88.16574 17.35068  24.79127       7.761527  36.47786       18.66616  22.34833       8.534283  95.39316 29.61555 80.93832 18.08601 14.45484       34.70136 
1 1 1 25  9  5  o 104.1052 13.00656  34.24500       8.098063  0.000000       0.000000  34.24500       8.098063  ?        ?        104.1052 13.00656 ?              ?        
1 1 1 25  9  6  o 154.9497 13.92671  76.63834       12.90583  0.000000       0.000000  76.63834       12.90583  ?        ?        154.9497 13.92671 ?              ?        
1 1 1 25  9  7  o 67.55151 32.67831  -16.98281      40.35796  -16.98281      40.35796  0.000000       0.000000  67.55151 32.67831 ?        ?        ?              ?        
1 1 1 25  9  8  o 60.43243 29.98125  -45.10298      41.26117  -45.10298      41.26117  0.000000       0.000000  60.43243 29.98125 ?        ?        ?              ?        
1 1 1 25  9  9  o 118.1400 22.69815  62.24284       13.18635  66.30222       42.43378  61.80895       13.87319  100.4400 42.06200 135.8400 17.07665 -35.39999      45.39630 
1 1 1 25  9  10 o 53.24055 15.02175  7.340841       5.694785  9.800984       14.57432  6.897549       6.186616  59.29759 24.72586 47.18351 17.06587 12.11408       30.04350 
1 1 1 25  9  11 o 47.60777 14.44464  4.465497       6.335308  -2.807873      15.72932  5.873888       6.921556  49.41257 22.80608 45.80295 17.73338 3.609623       28.88928 
1 1 1 25  9  12 o 47.47631 15.37797  0.4791805      6.369813  8.596546       18.74573  -0.5804358     6.772813  59.32421 26.36366 35.62842 15.83935 23.69579       30.75593 
1 1 1 25  9  13 o 64.51643 16.38155  15.04522       6.466679  19.64547       17.81677  14.34725       6.939936  66.69266 27.53399 62.34019 17.75669 4.352467       32.76310 
1 1 1 25  9  14 o 45.30434 15.44566  -1.055074      6.252246  7.437767       23.39580  -1.708247      6.488219  57.62269 27.00153 32.98600 15.00636 24.63669       30.89132 
1 1 1 25  9  15 o 44.84606 13.50504  5.439266       6.111514  -6.431440      14.94626  7.822504       6.696965  42.74114 20.47269 46.95098 17.61856 -4.209839      27.01008 
1 1 1 25  9  16 o 40.45903 12.57135  3.117289       5.754282  -13.71823      14.75366  6.137758       6.249188  38.14542 18.73358 42.77264 16.76926 -4.627213      25.14269 
1 1 1 25  9  17 o 59.46789 16.21077  16.42921       6.361197  20.23425       47.75609  16.36048       6.418393  54.84326 27.84422 64.09251 16.60891 -9.249256      32.42155 
1 1 1 25  10 0  o 92.07623 16.26214  29.38299       8.633209  38.84923       14.70637  24.40546       10.66409  101.9156 24.44280 82.23689 21.45642 19.67870       32.52428 
1 1 1 25  10 1  o 113.2412 14.35217  43.16296       9.026665  49.25603       15.62677  40.11182       11.05815  116.1771 23.30144 110.3054 16.76253 5.871704       28.70434 
1 1 1 25  10 2  o 56.83374 15.39896  9.856108       7.288134  4.717470       13.25394  12.08335       8.725786  54.01277 23.09802 59.65470 20.37139 -5.641930      30.79792 
1 1 1 25  10 3  o 228.4537 13.83702  184.4797       17.97065  143.3943       27.43491  215.3556       23.78316  199.9512 22.94210 256.9561 15.47619 -57.00491      27.67404 
1 1 1 25  10 4  o 99.22459 12.03740  31.00454       6.668021  16.80816       8.472075  54.11421       10.80930  68.75392 19.63145 129.6953 13.93565 -60.94135      24.07480 
1 1 1 25  10 5  o 71.67422 18.64119  18.13960       8.066003  18.13960       8.066003  0.000000       0.000000  71.67422 18.64119 ?        ?        ?              ?        
1 1 1 25  10 6  o 50.22060 18.27156  7.898376       7.106754  7.898376       7.106754  0.000000       0.000000  50.22060 18.27156 ?        ?        ?              ?        
1 1 1 25  10 7  o 93.57588 21.61907  37.25816       11.26431  43.66999       38.97041  36.67362       11.76657  86.37402 38.21592 100.7778 20.22575 -14.40374      43.23814 
1 1 1 25  10 8  o 82.55589 18.22632  24.26969       8.758322  0.000000       0.000000  24.26969       8.758322  ?        ?        82.55589 18.22632 ?              ?        
1 1 1 25  10 9  o 37.82483 17.33108  -3.024343      8.856772  -3.024343      8.856772  0.000000       0.000000  37.82483 17.33108 ?        ?        ?              ?        
1 1 1 25  10 10 o 64.72570 16.44857  16.69643       8.086915  16.93365       10.69167  16.37927       12.36271  65.34848 22.54099 64.10292 23.96091 1.245560       32.89714 
1 1 1 25  10 11 o 80.16551 16.04619  25.60645       8.184961  18.34882       10.74772  35.62741       12.62913  66.72298 22.60960 93.60805 22.77559 -26.88506      32.09239 
1 1 1 25  10 12 o 56.32560 15.65524  12.31324       7.739359  10.95609       10.94121  13.67232       10.94901  54.47592 21.91333 58.17528 22.36408 -3.699360      31.31048 
1 1 1 25  10 13 o 58.13054 16.00519  14.62632       7.996666  14.55106       10.87756  14.71484       11.79621  58.12473 22.30372 58.13635 22.96103 -0.1162720E-01 32.01039 
1 1 1 25  10 14 o 64.09256 16.80212  19.30050       8.826227  29.46999       13.46621  11.64144       11.68647  75.28560 25.30897 52.89952 22.10657 22.38608       33.60423 
1 1 1 25  10 15 o 46.24856 13.82280  7.238797       5.802294  9.075357       12.59089  6.743612       6.537891  49.04896 21.71089 43.44816 17.11481 5.600800       27.64560 
1 1 1 25  10 16 o 45.34790 17.33410  7.290843       6.467913  -27.49944      39.94445  8.227568       6.554409  ?        ?        45.34790 17.33410 ?              ?        
1 1 1 25  11 0  o 65.72466 14.98173  15.48961       6.659269  19.42230       10.32154  12.68525       8.715984  71.69751 21.98348 59.75180 20.36016 11.94571       29.96347 
1 1 1 25  11 1  o 41.81164 13.29242  -0.9384362     6.507650  0.9610480E-01  11.51021  -1.424508      7.889686  45.98022 20.53070 37.64305 16.88916 8.337162       26.58484 
1 1 1 25  11 2  o 125.6069 15.68325  61.21432       9.676785  51.27908       18.77499  64.80830       11.29219  109.8087 28.38248 141.4051 13.35263 -31.59647      31.36651 
1 1 1 25  11 3  o 41.50471 13.59984  -2.101645      6.501117  -4.856892      14.92710  -1.456690      7.222044  47.06438 21.89282 35.94503 16.14084 11.11935       27.19968 
1 1 1 25  11 4  o 89.56992 26.60809  34.07118       15.29301  34.07118       15.29301  0.000000       0.000000  89.56992 26.60809 ?        ?        ?              ?        
1 1 1 25  11 5  o 64.38358 15.08598  13.39007       6.926587  25.29361       11.55637  6.716118       8.653159  79.80334 22.97190 48.96381 19.56116 30.83953       30.17196 
1 1 1 25  11 6  o 78.50310 14.01575  21.44398       5.904449  19.57115       6.795465  27.21393       11.92766  74.95894 15.66300 82.04725 23.24725 -7.088310      28.03149 
1 1 1 25  11 7  o 39.70291 13.29188  -7.101019      8.303979  -15.03296      14.29878  -3.064422      10.20040  39.48095 19.18156 39.92487 18.40553 -0.4439240     26.58375 
1 1 1 25  11 8  o 45.02922 13.36983  2.688697       4.923878  0.5729191      5.474140  11.65399       11.26842  33.61614 14.61225 56.44231 22.39402 -22.82617      26.73967 
1 1 1 25  11 9  o 46.48032 13.38563  6.322626       5.880895  8.058930       7.305172  3.125181       9.913317  48.50470 18.35742 44.45593 19.48603 4.048763       26.77125 
1 1 1 25  11 10 o 37.38273 11.98768  -0.3806313     5.660629  1.337387       6.885904  -3.961594      9.941386  37.16968 16.26760 37.59578 17.61202 -0.4261055     23.97537 
1 1 1 25  11 11 o 71.52287 16.06997  22.51949       7.600226  18.48237       9.703313  28.92765       12.22505  64.71320 21.47927 78.33255 23.90851 -13.61935      32.13994 
1 1 1 25  11 12 o 49.06805 14.50629  7.259943       7.641165  -1.302773      10.66425  16.29436       10.95405  39.54247 18.43076 58.59363 22.40617 -19.05117      29.01257 
1 1 1 25  11 13 o 70.42760 16.11748  24.89841       8.159689  32.88039       11.70260  17.34628       11.38312  82.59080 22.89624 58.26439 22.69042 24.32641       32.23496 
1 1 1 25  11 14 o 40.66734 13.73301  -1.312218      9.325919  -6.790567      15.70012  1.674644       11.59273  40.16699 19.64260 41.16768 19.19767 -1.000683      27.46602 
1 1 1 25  12 0  o 103.0735 14.54913  38.44863       8.217922  48.20171       14.55261  33.88230       9.957578  109.6055 22.93690 96.54142 17.90551 13.06408       29.09826 
1 1 1 25  12 1  o 46.00800 12.88642  -3.071333      5.840766  17.76531       10.50862  -12.38560      7.025967  65.95937 22.35667 26.05663 12.82257 39.90274       25.77283 
1 1 1 25  12 2  f 112.8850 17.34941  45.41949       11.71297  45.41949       11.71297  0.000000       0.000000  112.8850 17.34941 ?        ?        ?              ?        
1 1 1 25  12 3  o 39.90175 18.64215  -4.260061      11.01278  -4.260061      11.01278  0.000000       0.000000  39.90175 18.64215 ?        ?        ?              ?        
1 1 1 25  12 4  o 49.95451 13.82637  5.018336       5.247355  17.43136       11.17208  1.504898       5.943761  64.03065 22.96181 35.87837 15.40874 28.15228       27.65274 
1 1 1 25  12 5  o 75.30293 14.48518  24.24823       6.862442  18.21352       11.73450  27.38484       8.459920  64.27929 23.46455 86.32656 16.99108 -22.04727      28.97036 
1 1 1 25  12 6  o 52.23907 13.79859  7.143215       5.566336  19.41152       10.46866  2.307589       6.572416  66.58467 22.31536 37.89347 16.23666 28.69120       27.59718 
1 1 1 25  12 7  o 45.96373 13.29879  4.735191       4.898083  2.441250       5.520430  13.22302       10.61891  35.90614 15.11086 56.02132 21.88819 -20.11517      26.59757 
1 1 1 25  12 8  o 52.63285 13.83729  5.554472       5.143159  0.8554198      5.749188  24.38467       11.50877  33.74478 14.81405 71.52092 23.37576 -37.77614      27.67458 
1 1 1 25  12 9  o 38.12361 11.37121  3.528530       4.176644  3.961630       4.905468  2.387142       7.963485  37.07328 14.75450 39.17394 17.30672 -2.100658      22.74243 
1 1 1 25  12 10 o 47.51008 13.99842  5.384329       5.908324  0.9560273      6.832715  18.50951       11.76325  35.34263 15.79687 59.67753 23.11454 -24.33490      27.99684 
1 1 1 25  12 11 o 41.60065 13.35345  2.402835       6.938155  -1.383351      8.715980  8.951790       11.46308  35.67267 16.63886 47.52864 20.89035 -11.85598      26.70690 
1 1 1 25  13 0  o 70.28427 21.11652  21.62131       9.591660  21.62131       9.591660  0.000000       0.000000  70.28427 21.11652 ?        ?        ?              ?        
1 1 1 25  13 1  o 61.04940 20.72467  16.30636       9.030537  16.30636       9.030537  0.000000       0.000000  61.04940 20.72467 ?        ?        ?              ?        
1 1 1 25  13 2  o 39.38262 12.05932  1.786720       5.126594  7.424347       8.448093  -1.499452      6.449939  46.44581 19.04255 32.31944 14.80169 14.12637       24.11864 
1 1 1 25  13 3  o 51.02114 13.15938  10.60984       5.311265  8.059801       8.727920  12.10952       6.693253  47.27208 19.36532 54.77021 17.82305 -7.498138      26.31875 
1 1 1 25  13 4  o 60.08622 14.84142  14.86420       6.181474  22.51925       11.14240  11.46071       7.429624  67.60248 23.02044 52.56996 18.73846 15.03252       29.68284 
1 1 1 25  13 5  o 47.41169 12.78418  8.917282       5.188239  5.350365       8.828006  10.79932       6.412538  43.23528 18.67453 51.58810 17.46432 -8.352825      25.56835 
1 1 1 25  13 6  o 44.51275 13.09734  2.299902       5.636958  17.30654       10.42869  -3.894253      6.700067  58.97134 22.01406 30.05416 14.19656 28.91718       26.19468 
1 1 1 25  13 7  o 31.20574 10.26294  -1.988201      4.592556  -5.946867      7.942569  0.1017090E-03  5.628956  30.86444 14.82087 31.54704 14.20047 -0.6826077     20.52587 
1 1 1 25  13 8  o 43.64215 13.51630  2.278872       4.366673  20.10953       12.97154  0.000000       4.637330  58.20951 23.69968 29.07479 13.00332 29.13472       27.03260 
1 1 1 26  0  0  o 31.26847 15.84127  -2.627017      5.845401  -34.03205      27.71808  -1.165314      5.979887  38.42136 27.37949 24.11559 15.94200 -0.000000      0.000000 
1 1 1 26  0  1  o 40.57666 19.08395  2.916608       5.951293  -1.470015      26.58441  3.148042       6.106267  50.36423 33.39976 30.78909 18.47281 -0.000000      0.000000 
1 1 1 26  0  2  o 45.01279 18.90275  7.895945       6.485055  -10.15418      26.19402  9.074566       6.693435  45.54842 31.06211 44.47716 21.54998 -0.000000      0.000000 
1 1 1 26  0  3  o 111.1270 21.62417  64.69225       15.94755  10.01253       30.49381  85.27757       18.71016  60.00540 38.28677 162.2485 20.11323 -0.000000      0.000000 
1 1 1 26  0  4  o 103.1828 23.95109  37.99150       10.24807  52.27728       26.88045  35.56194       11.08531  104.6300 43.26112 101.7356 20.56926 -0.000000      0.000000 
1 1 1 26  0  5  o 116.6123 22.96218  47.14140       11.37215  61.61827       26.40830  43.84563       12.60031  119.2204 41.12772 114.0043 20.43419 -0.000000      0.000000 
1 1 1 26  0  6  o 41.71764 18.44076  5.302448       7.600873  -0.9259803E-02 19.90971  6.208691       8.223751  44.77433 29.42655 38.66096 22.23341 -0.000000      0.000000 
1 1 1 26  0  7  o 45.56751 19.77726  5.301751       8.498735  13.82344       18.59144  3.050545       9.555593  55.70520 32.79893 35.42982 22.10860 -0.000000      0.000000 
1 1 1 26  0  8  o 256.5610 22.92358  222.3525       32.25920  206.4545       39.95094  252.1396       54.68511  247.7709 27.86716 265.3511 36.40582 -0.000000      0.000000 
1 1 1 26  0  9  o 168.5118 22.59947  97.02298       19.13473  63.85275       24.38368  150.1907       30.87087  124.8789 37.46877 212.1446 25.27914 -0.000000      0.000000 
1 1 1 26  0  10 o 31.89454 15.60775  -8.675611      9.679583  -9.013704      16.10796  -8.484520      12.10993  34.55431 23.76995 29.23477 20.23357 -0.000000      0.000000 
1 1 1 26  0  11 f 72.03002 35.30225  26.53647       18.04805  26.53647       18.04805  0.000000       0.000000  72.03002 35.30225 72.03002 35.30225 -0.000000      0.000000 
1 1 1 26  0  12 o 32.14263 21.21964  -1.099990      10.53665  -1.099990      10.53665  0.000000       0.000000  32.14263 21.21964 32.14263 21.21964 -0.000000      0.000000 
1 1 1 26  0  13 o 33.16235 22.22939  -2.915766      12.32989  0.000000       0.000000  -2.915766      12.32989  33.16235 22.22939 33.16235 22.22939 -0.000000      0.000000 
1 1 1 26  0  14 o 81.66413 35.84728  33.17414       18.29858  0.000000       0.000000  33.17414       18.29858  81.66413 35.84728 81.66413 35.84728 -0.000000      0.000000 
1 1 1 26  0  15 o 63.58547 35.18984  22.24180       19.59960  0.000000       0.000000  22.24180       19.59960  63.58547 35.18984 63.58547 35.18984 -0.000000      0.000000 
1 1 1 26  0  16 o 38.56062 18.40393  -2.659622      12.00359  -0.1493983E-02 14.74216  -7.888627      20.67677  37.86066 25.02924 39.26059 26.98807 -0.000000      0.000000 
1 1 1 26  0  17 o 97.70287 33.15516  42.61095       17.35508  42.61095       17.35508  0.000000       0.000000  97.70287 33.15516 97.70287 33.15516 -0.000000      0.000000 
1 1 1 26  0  18 o 61.09871 19.75707  18.17719       12.25212  34.62685       14.58913  -21.18839      22.56884  87.36523 30.76134 34.83219 24.80137 -0.000000      0.000000 
1 1 1 26  0  19 o 96.89790 34.76251  45.95806       18.42121  0.000000       0.000000  45.95806       18.42121  96.89790 34.76251 96.89790 34.76251 -0.000000      0.000000 
1 1 1 26  0  20 o 34.49326 15.66450  3.969858       6.651847  6.554753       6.956702  -23.59925      22.71921  36.17231 20.59544 32.81422 23.60793 -0.000000      0.000000 
1 1 1 26  0  21 o 27.45897 13.89774  -8.961018      8.632679  -4.436453      9.309797  -36.71475      23.05752  25.65641 17.75311 29.26154 21.38727 -0.000000      0.000000 
1 1 1 26  0  22 f 63.05048 22.46704  28.45283       10.93170  28.34061       12.03941  28.97982       26.09097  72.82095 28.74858 53.28001 34.53391 -0.000000      0.000000 
1 1 1 26  1  0  o 99.15859 10.07230  29.24897       5.594012  44.20209       9.045274  19.98747       7.118627  119.6943 12.63578 78.62292 15.68892 41.07133       20.14461 
1 1 1 26  1  1  o 41.14035 11.61986  2.577034       4.306734  5.218523       6.722865  0.7385297      5.608701  46.33329 17.59250 35.94741 15.18515 10.38587       23.23973 
1 1 1 26  1  2  o 86.73357 11.05860  23.29021       5.486897  34.34620       8.478407  15.32292       7.197317  105.2509 13.46920 68.21619 17.54282 37.03476       22.11719 
1 1 1 26  1  3  o 186.8254 13.97353  113.5486       15.40534  106.8932       23.26689  118.7438       20.55683  180.6038 21.54096 193.0471 17.80519 -12.44328      27.94705 
1 1 1 26  1  4  f 80.97960 11.32638  21.26372       5.329587  19.09562       7.986286  23.00454       7.156199  75.99273 17.87205 85.96647 13.91897 -9.973740      22.65276 
1 1 1 26  1  5  o 52.28628 12.57914  3.138718       4.140635  18.10677       9.846651  -0.7666413E-01 4.563755  73.23164 21.24076 31.34093 13.48219 41.89071       25.15828 
1 1 1 26  1  6  o 54.68067 13.66899  9.111233       5.516801  4.176803       10.48384  11.00087       6.487694  51.22252 21.13165 58.13883 17.34413 -6.916313      27.33798 
1 1 1 26  1  7  o 52.87300 13.76241  7.828920       5.406842  6.545272       10.19092  8.331811       6.378623  53.79944 21.31193 51.94657 17.41890 1.852871       27.52483 
1 1 1 26  1  8  o 85.50206 13.81792  27.14760       6.874012  15.56342       12.17148  32.57292       8.329587  68.90688 24.03431 102.0973 13.64153 -33.19038      27.63583 
1 1 1 26  1  9  o 167.4528 13.14565  92.34503       12.88117  83.27181       19.65608  99.17451       17.05335  158.5080 20.73478 176.3976 16.16482 -17.88956      26.29130 
1 1 1 26  1  10 o 52.50137 13.28370  7.772793       6.034310  -6.794274      11.69758  13.05488       7.043890  42.45183 19.61928 62.55092 17.91399 -20.09909      26.56741 
1 1 1 26  1  11 o 110.9867 20.73028  46.29811       13.80604  52.94230       21.55735  41.67803       17.97627  116.7620 30.52700 105.2113 28.05494 11.55069       41.46055 
1 1 1 26  1  12 f 61.33241 17.92934  7.954782       10.99522  -1.215232      18.09840  13.31925       13.84262  56.78908 25.52225 65.87574 25.18849 -9.086658      35.85869 
1 1 1 26  1  13 o 65.41234 15.24555  11.84432       9.426419  26.96954       11.50360  -19.06932      16.44592  87.16060 22.05136 43.66407 21.05814 43.49652       30.49111 
1 1 1 26  1  14 o 100.1055 22.35750  41.03003       17.23719  65.85555       24.05661  14.83623       24.71067  126.8531 31.77661 73.35802 31.45915 53.49504       44.71500 
1 1 1 26  1  15 o 87.50603 23.90532  28.58773       12.86516  0.000000       0.000000  28.58773       12.86516  ?        ?        87.50603 23.90532 ?              ?        
1 1 1 26  1  16 o 43.43460 14.27490  -7.137699      9.149364  -1.210265      12.05207  -15.20039      14.05621  46.31923 20.82104 40.54997 19.53396 5.769257       28.54980 
1 1 1 26  1  17 o 58.60715 16.44809  10.66803       8.301527  12.43913       14.05242  9.718584       10.28879  61.59771 24.81449 55.61660 21.59631 5.981102       32.89619 
1 1 1 26  1  18 o 36.28262 16.19241  -0.8092259     7.150037  0.000000       0.000000  -0.8092259     7.150037  ?        ?        36.28262 16.19241 ?              ?        
1 1 1 26  1  19 o 51.20758 15.18383  4.203236       7.132903  17.23058       13.78919  -0.5561553     8.334634  63.90686 24.94983 38.50830 17.31186 25.39856       30.36766 
1 1 1 26  1  20 o 44.52837 14.76058  -2.130491      9.906731  1.288961       12.57699  -7.720278      16.08037  45.32491 20.72528 43.73183 21.02290 1.593079       29.52117 
1 1 1 26  1  21 o 44.17240 13.38316  3.040154       7.347602  -12.74366      12.24938  11.91089       9.183078  35.22274 17.25126 53.12206 20.46534 -17.89932      26.76633 
1 1 1 26  1  22 o 36.66499 12.56639  -5.620620      7.836702  -4.187626      9.177143  -9.479499      15.05969  34.37707 16.34852 38.95291 19.08882 -4.575840      25.13279 
1 1 1 26  2  0  o 49.36320 10.87070  6.547797       4.643019  -6.995841      7.863548  13.79668       5.752894  33.50710 15.68616 65.21931 15.05433 -31.71221      21.74140 
1 1 1 26  2  1  o 221.5038 19.17093  165.6433       24.95454  151.9740       31.98693  186.9009       39.88932  212.0033 25.22805 231.0044 28.87288 -19.00111      38.34185 
1 1 1 26  2  2  o 146.4604 14.22426  73.34934       11.33282  57.23043       18.05319  83.83216       14.55878  129.2080 24.25319 163.7129 14.86949 -34.50491      28.44853 
1 1 1 26  2  3  o 165.0985 10.94396  84.51798       10.64329  92.10130       16.81840  79.45229       13.74594  170.6620 16.47788 159.5350 14.40695 11.12700       21.88792 
1 1 1 26  2  4  o 135.8058 11.61937  57.14570       9.136168  63.34948       15.21796  53.64963       11.42401  140.6504 18.09127 130.9613 14.58577 9.689117       23.23873 
1 1 1 26  2  5  o 100.6338 14.20621  42.36956       8.111022  12.31784       14.49142  56.07891       9.787796  66.51869 25.68566 134.7489 12.14544 -68.23021      28.41241 
1 1 1 26  2  6  o 89.66521 15.33582  18.91280       5.992326  43.74713       17.09907  15.43578       6.398077  110.7085 26.22802 68.62196 15.90098 42.08650       30.67165 
1 1 1 26  2  7  o 87.32038 15.09214  20.63158       6.145314  36.52460       15.64590  17.73248       6.682342  100.9822 25.80917 73.65852 15.65174 27.32372       30.18427 
1 1 1 26  2  8  o 113.8700 15.23912  45.63153       8.553318  40.03866       17.33566  47.43114       9.833597  104.4777 27.40409 123.2622 13.33940 -18.78447      30.47824 
1 1 1 26  2  9  o 153.1111 18.72796  90.92725       14.81606  62.10355       25.51413  105.5922       18.19892  124.7498 33.49285 181.4723 16.76829 -56.72249      37.45593 
1 1 1 26  2  10 f 83.80544 19.57585  20.05480       7.126871  32.96429       27.53799  19.12807       7.378243  91.70356 35.40873 75.90730 16.70562 15.79626       39.15170 
1 1 1 26  2  11 o 62.46805 18.30588  7.385821       10.97849  14.63744       17.75140  2.894123       13.97078  70.35791 28.04646 54.57818 23.53330 15.77973       36.61175 
1 1 1 26  2  12 o 44.24813 14.49350  -7.538508      9.171683  -11.46761      13.17792  -3.847159      12.77300  41.95676 19.84677 46.53951 21.12706 -4.582756      28.98701 
1 1 1 26  2  13 o 65.22977 17.91051  12.70605       10.35865  17.88965       13.47319  5.212499       16.19937  71.41214 25.25748 59.04739 25.40087 12.36475       35.82101 
1 1 1 26  2  14 o 69.86472 27.71770  15.89534       17.26186  0.000000       0.000000  15.89534       17.26186  ?        ?        69.86472 27.71770 ?              ?        
1 1 1 26  2  15 o 46.43700 16.38523  -12.19703      9.121686  -18.93222      29.87495  -11.50459      9.579118  59.06916 28.46090 33.80483 16.24438 25.26432       32.77045 
1 1 1 26  2  16 o 61.69265 15.99368  5.856185       7.758815  28.42110       14.91015  -2.523082      9.085901  83.95184 26.53113 39.43347 17.86870 44.51837       31.98736 
1 1 1 26  2  17 o 67.38037 20.38788  11.50650       9.825164  32.64686       30.25659  9.014507       10.38812  80.27765 34.62342 54.48309 21.53791 25.79456       40.77576 
1 1 1 26  2  18 o 46.75076 14.90367  0.1984938      7.812633  6.109895       15.01527  -1.995965      9.148539  54.34815 23.89788 39.15336 17.81484 15.19479       29.80733 
1 1 1 26  2  19 o 61.03094 17.28051  15.12579       9.256197  13.67115       17.45572  15.69481       10.91751  60.17360 26.12465 61.88828 22.62670 -1.714680      34.56103 
1 1 1 26  2  20 o 40.63776 13.13404  0.8798380      6.224326  -2.810024      13.72353  1.835454       6.983972  43.44835 20.46050 37.82716 16.47363 5.621185       26.26809 
1 1 1 26  2  21 o 41.24857 13.78193  -2.196561      8.903858  -0.1154320     13.10826  -3.979310      12.13222  43.01027 20.17242 39.48686 18.78402 3.523403       27.56385 
1 1 1 26  2  22 o 47.24856 14.26458  6.701466       6.200124  17.64852       12.57795  3.187690       7.126041  56.45085 23.20051 38.04627 16.60268 18.40458       28.52916 
1 1 1 26  3  0  o 76.54634 15.04145  23.51214       6.705203  -4.086815      20.98512  26.65022       7.076142  60.27557 27.24856 92.81712 12.74742 -32.54156      30.08290 
1 1 1 26  3  1  o 100.7313 12.62401  34.13685       6.549316  30.00936       12.25131  35.78835       7.749594  93.71692 22.19979 107.7458 12.02631 -14.02885      25.24803 
1 1 1 26  3  2  o 175.0912 14.86360  100.6807       15.50568  104.4524       21.34457  96.46613       22.56279  179.3668 19.89752 170.8156 22.08610 8.551254       29.72721 
1 1 1 26  3  3  o 94.02717 14.95378  32.19693       7.503656  23.28388       14.92049  35.21436       8.681380  81.69667 26.61185 106.3577 13.64815 -24.66100      29.90756 
1 1 1 26  3  4  o 227.5743 13.60570  170.0768       14.05907  163.0162       32.54525  171.6967       15.58861  218.7419 24.87765 236.4067 11.02558 -17.66483      27.21141 
1 1 1 26  3  5  o 176.0823 18.77542  110.2635       15.50289  103.1964       32.30652  112.3777       17.67033  163.5831 34.12618 188.5815 15.66748 -24.99838      37.55085 
1 1 1 26  3  6  o 103.7904 15.80220  35.86023       7.489708  37.65493       18.29304  35.49879       8.209323  100.7021 28.87719 106.8786 12.84311 -6.176521      31.60439 
1 1 1 26  3  7  o 57.45429 14.24072  10.64209       5.124945  -1.699820      16.01291  12.05058       5.409481  54.23184 24.21539 60.67675 14.99358 -6.444908      28.48145 
1 1 1 26  3  8  o 47.16609 14.67527  2.478484       5.207118  -3.532933      17.51418  3.061370       5.453727  54.96572 24.86662 39.36646 15.59183 15.59926       29.35053 
1 1 1 26  3  9  o 146.9024 17.52455  76.37150       12.90522  73.25942       25.07004  77.49345       15.05280  138.1262 31.09746 155.6786 16.16748 -17.55241      35.04910 
1 1 1 26  3  10 o 67.41788 20.53679  7.815835       11.90880  15.18569       28.62847  6.273736       13.09559  77.93912 33.64674 56.89664 23.55706 21.04248       41.07357 
1 1 1 26  3  11 o 125.0513 22.13689  62.40382       15.42719  58.72553       31.36519  63.57766       17.71864  113.2174 38.62286 136.8851 21.64351 -23.66779      44.27378 
1 1 1 26  3  12 o 109.8505 28.58412  46.52895       18.95928  46.52895       18.95928  0.000000       0.000000  109.8505 28.58412 ?        ?        ?              ?        
1 1 1 26  3  13 o 151.4214 25.68267  116.4750       27.93474  49.76526       44.39203  160.2092       35.94355  98.20338 42.14113 204.6393 29.36876 -106.4360      51.36535 
1 1 1 26  3  14 o 71.12722 20.43488  15.52072       10.29495  13.82512       32.17722  15.71409       10.86612  75.47021 33.96373 66.78423 22.73329 8.685974       40.86976 
1 1 1 26  3  15 o 120.1417 21.35633  46.40573       9.463010  82.72433       34.21071  43.39666       9.847226  124.2850 40.28514 115.9985 14.19434 8.286469       42.71267 
1 1 1 26  3  16 o 71.16698 15.49041  21.22952       8.146319  1.787194       17.59608  26.53350       9.190572  55.45739 25.02178 86.87658 18.26806 -31.41919      30.98083 
1 1 1 26  3  17 o 49.28466 14.11150  6.183335       6.874030  -18.18377      17.21760  10.80385       7.497487  43.12707 20.97504 55.44225 18.88347 -12.31519      28.22300 
1 1 1 26  3  18 o 71.25503 15.20347  22.57331       7.667472  8.470172       16.19033  26.65090       8.705626  56.56281 24.84485 85.94724 17.53043 -29.38443      30.40695 
1 1 1 26  3  19 o 55.22035 13.48639  12.16147       5.536917  5.774755       11.43410  14.11788       6.328397  48.75961 21.15647 61.68109 16.73126 -12.92148      26.97279 
1 1 1 26  3  20 o 41.27108 13.64179  -0.2919169     5.439323  7.874423       15.47054  -1.443810      5.810291  51.47695 23.32208 31.06521 14.15889 20.41174       27.28358 
1 1 1 26  3  21 o 53.03906 14.58204  3.797715       5.452324  31.36135       13.66084  -1.425069      5.946486  75.19086 25.49016 30.88725 14.17021 44.30361       29.16408 
1 1 1 26  3  22 o 37.36769 11.89112  2.359630       5.232557  -0.8495652     10.53868  3.409609       6.028074  38.07060 17.92859 36.66478 15.62565 1.405823       23.78224 
1 1 1 26  4  0  o 59.14486 13.98834  10.53312       5.133929  11.34428       11.05054  10.30984       5.797591  61.95760 22.74712 56.33212 16.28689 5.625484       27.97668 
1 1 1 26  4  1  o 60.26545 14.80814  12.17831       5.735324  -10.10988      19.64895  14.25411       5.996458  54.47643 25.26470 66.05447 15.45378 -11.57804      29.61629 
1 1 1 26  4  2  o 39.09414 13.05258  -4.991938      5.367828  -4.887522      14.24825  -5.009209      5.794784  49.14127 22.31032 29.04700 13.55466 20.09427       26.10515 
1 1 1 26  4  3  o 117.8095 16.63006  51.74265       11.16788  30.33765       17.45769  66.57005       14.52986  91.08048 28.70028 144.5385 16.80860 -53.45800      33.26011 
1 1 1 26  4  4  o 59.54460 14.61057  12.28076       5.816717  -27.84204      23.50716  14.89766       6.003411  51.55522 24.94002 67.53399 15.22731 -15.97877      29.22115 
1 1 1 26  4  5  o 142.3972 15.20062  61.68948       10.35821  80.21078       23.15347  57.05507       11.58186  150.0014 26.79228 134.7930 14.36694 15.20836       30.40124 
1 1 1 26  4  6  o 104.3806 17.10858  28.35102       7.325913  54.55108       22.31508  25.18615       7.755773  119.3053 30.99451 89.45587 14.49673 29.84946       34.21717 
1 1 1 26  4  7  o 52.19219 16.18585  4.067994       5.322258  -2.339816      22.60451  4.444074       5.476215  62.23124 28.19305 42.15313 15.90845 20.07811       32.37170 
1 1 1 26  4  8  o 120.8883 16.69152  72.33960       10.36523  14.84854       23.46961  86.27046       11.55300  74.87563 31.31239 166.9009 11.57416 -92.02526      33.38303 
1 1 1 26  4  9  o 67.50470 21.11659  4.202759       11.22871  22.73151       32.56423  1.702424       11.96236  84.68085 36.20893 50.32855 21.73834 34.35230       42.23319 
1 1 1 26  4  10 o 138.6168 20.59917  47.56415       11.68051  120.7760       35.53008  38.69289       12.36796  170.7641 35.92787 106.4696 20.16165 64.29456       41.19835 
1 1 1 26  4  11 o 60.27096 27.01427  0.6345298      20.13114  0.6345298      20.13114  0.000000       0.000000  60.27096 27.01427 ?        ?        ?              ?        
1 1 1 26  4  12 o 185.3736 22.73061  135.8895       24.42860  114.4069       33.34747  160.7681       35.88660  165.1823 34.85190 205.5649 29.19020 -40.38261      45.46122 
1 1 1 26  4  13 o 51.88661 17.98871  -6.868809      8.634272  -1.820179      32.14754  -7.261314      8.963626  68.31422 31.89444 35.45901 16.64688 32.85521       35.97741 
1 1 1 26  4  14 o 115.8009 21.18405  29.40536       7.601834  101.0247       35.15944  25.89320       7.785998  142.0533 39.79570 89.54851 14.53817 52.50481       42.36810 
1 1 1 26  4  15 o 65.01338 18.94794  11.69121       6.838459  11.53904       33.74014  11.69773       6.983400  71.95789 33.27834 58.06887 18.12871 13.88903       37.89588 
1 1 1 26  4  16 o 47.85107 14.54776  4.091075       6.059893  3.431904       14.86723  4.222408       6.636177  53.12110 23.54879 42.58103 17.08810 10.54007       29.09551 
1 1 1 26  4  17 o 141.7243 16.33879  78.33050       10.93128  73.93085       22.33528  79.71628       12.53516  127.8079 29.77369 155.6407 13.46668 -27.83288      32.67757 
1 1 1 26  4  18 o 47.53499 15.21064  -2.537200      4.890582  23.10852       17.65806  -4.667842      5.089684  69.00458 27.81005 26.06540 12.33108 42.93918       30.42129 
1 1 1 26  4  19 o 49.01026 15.10948  -1.342700      5.970220  25.56491       16.04494  -5.666855      6.432074  69.30983 26.95364 28.71070 13.66333 40.59914       30.21896 
1 1 1 26  4  20 o 48.62412 13.36703  7.944488       7.197877  -19.72574      15.24454  15.88295       8.165373  36.42520 18.09689 60.82304 19.67771 -24.39784      26.73405 
1 1 1 26  4  21 o 55.50894 15.97477  9.589980       6.606248  33.03976       15.80690  4.627177       7.271781  70.74269 26.94810 40.27518 17.16313 30.46751       31.94954 
1 1 1 26  5  0  o 42.81497 12.91796  1.728980       5.231264  -0.7250986     10.68650  2.502384       5.999214  45.91568 20.17612 39.71427 16.13751 6.201408       25.83593 
1 1 1 26  5  1  o 52.25402 13.10912  8.331647       5.196420  0.7621104      10.50207  10.78569       5.979721  47.09823 20.35565 57.40981 16.52404 -10.31158      26.21825 
1 1 1 26  5  2  o 102.2948 15.12649  46.38176       8.275125  13.77695       17.51212  55.75511       9.389564  70.25981 27.90416 134.3299 11.68763 -64.07005      30.25298 
1 1 1 26  5  3  o 70.72018 14.56652  18.17547       5.963467  9.700569       14.54698  19.88743       6.538100  62.96604 25.28900 78.47433 14.46376 -15.50829      29.13303 
1 1 1 26  5  4  o 77.29904 16.08982  21.50024       7.220227  15.33780       16.70926  22.91505       8.006273  71.15214 27.55151 83.44595 16.62658 -12.29381      32.17964 
1 1 1 26  5  5  o 120.7375 20.41672  61.07459       11.11948  40.81387       32.51539  63.75783       11.83290  98.95426 38.40113 142.5206 13.88249 -43.56638      40.83345 
1 1 1 26  5  6  o 69.51715 17.01168  9.595277       5.565356  30.32269       18.51333  7.536086       5.835260  89.61285 29.66533 49.42146 16.66004 40.19138       34.02336 
1 1 1 26  5  7  o 98.73070 19.80672  34.19433       11.35378  43.93996       21.33170  30.34224       13.41123  105.4387 31.44887 92.02265 24.08721 13.41609       39.61345 
1 1 1 26  5  8  o 67.90125 21.79545  2.841128       10.86842  25.02687       37.72363  0.8329005      11.34966  87.48106 38.18675 48.32143 21.02234 39.15962       43.59090 
1 1 1 26  5  9  o 59.55493 18.86250  2.820299       11.02745  0.000000       26.97397  3.386251       12.08334  67.01829 30.53071 52.09158 22.15966 14.92671       37.72499 
1 1 1 26  5  10 o 68.71438 30.53259  6.353804       25.13502  6.353804       25.13502  0.000000       0.000000  68.71438 30.53259 ?        ?        ?              ?        
1 1 1 26  5  11 o 92.32201 20.88077  28.23665       10.10824  44.80489       27.23285  25.58925       10.88591  99.73810 35.84093 84.90592 21.43488 14.83218       41.76154 
1 1 1 26  5  12 o 108.2487 21.63972  42.82351       11.06331  56.76498       33.83681  41.15472       11.70673  104.9678 39.56104 111.5296 17.55090 -6.561790      43.27944 
1 1 1 26  5  13 o 71.04840 18.04399  17.68636       7.000899  0.1089805E-02  32.86147  18.52721       7.165396  68.35587 32.02143 73.74094 16.64246 -5.385063      36.08799 
1 1 1 26  5  14 o 110.4821 20.72108  48.06436       9.802205  57.46540       33.41034  47.17894       10.25342  100.3339 38.92894 120.6304 14.21235 -20.29651      41.44217 
1 1 1 26  5  15 o 47.40710 15.34163  1.427944       6.202260  0.6704388      20.13809  1.507327       6.519152  56.65607 26.02342 38.15815 16.25557 18.49792       30.68325 
1 1 1 26  5  16 o 77.17355 16.14566  25.15945       7.180434  13.96028       22.87841  26.38314       7.562555  65.10435 29.01653 89.24276 14.16933 -24.13840      32.29131 
1 1 1 26  5  17 o 45.32937 15.91755  -2.945910      5.483367  10.34474       26.38560  -3.545812      5.605753  61.80221 28.86790 28.85652 13.42082 32.94569       31.83510 
1 1 1 26  5  18 o 63.66069 16.17257  17.59178       7.215127  13.80921       19.60036  18.18469       7.760025  58.94452 26.51901 68.37686 18.51893 -9.432343      32.34515 
1 1 1 26  5  19 f 45.10474 14.69113  2.059091       6.464863  12.07054       17.24142  0.4212498      6.973657  54.56969 24.68122 35.63979 15.94222 18.92991       29.38226 
1 1 1 26  5  20 o 55.12817 15.33809  -0.8696488     6.321403  42.19057       16.16292  -8.645733      6.868507  83.33111 27.72468 26.92523 13.12899 56.40588       30.67618 
1 1 1 26  6  0  o 39.74989 11.24645  3.102917       3.896950  0.5258893      7.253193  4.148683       4.620481  39.66743 17.02843 39.83235 14.69569 -0.1649170     22.49290 
1 1 1 26  6  1  o 77.44490 12.52916  21.16160       5.617228  14.87532       9.650112  24.38310       6.908200  66.52708 21.37840 88.36272 13.07223 -21.83564      25.05832 
1 1 1 26  6  2  o 49.19237 13.91748  4.643954       5.268086  7.557119       11.43998  3.859936       5.934797  56.48999 22.51614 41.89474 16.36486 14.59525       27.83496 
1 1 1 26  6  3  f 144.3348 14.78089  70.44415       12.13287  87.69153       17.35958  53.97347       16.96420  164.5895 17.63562 124.0801 23.72516 40.50945       29.56177 
1 1 1 26  6  4  o 63.49761 16.85497  12.21463       8.713445  9.393557       13.44509  14.25751       11.44135  60.99808 24.37807 65.99715 23.28240 -4.999069      33.70994 
1 1 1 26  6  5  o 56.26834 24.23194  3.418063       14.77541  3.418063       14.77541  0.000000       0.000000  56.26834 24.23194 ?        ?        ?              ?        
1 1 1 26  6  6  o 83.10167 17.28346  18.22604       8.691577  43.72132       17.44304  9.805103       10.02472  108.4210 27.00256 57.78237 21.58087 50.63860       34.56692 
1 1 1 26  6  7  o 53.98797 16.25675  5.574829       7.535596  -11.43217      21.99649  7.836209       8.020961  55.71587 26.13148 52.26007 19.34614 3.455807       32.51349 
1 1 1 26  6  8  o 50.85931 15.78329  2.725874       7.474013  -3.826571      18.71918  3.968546       8.151987  55.60130 25.36987 46.11731 18.78346 9.483994       31.56657 
1 1 1 26  6  9  o 97.52122 17.66390  37.58084       10.73153  24.33439       19.08140  43.70912       12.97866  80.42382 29.82582 114.6186 18.93340 -34.19479      35.32780 
1 1 1 26  6  10 o 77.58867 20.72009  19.54969       9.863315  24.98008       30.31062  18.90656       10.43104  82.42906 35.08171 72.74828 22.05816 9.680786       41.44019 
1 1 1 26  6  11 o 81.04014 20.88171  18.15473       7.935663  41.76395       30.88639  16.48605       8.211318  93.42151 37.07228 68.65877 19.23095 24.76274       41.76342 
1 1 1 26  6  12 o 90.16363 21.57333  14.30617       6.763580  77.75379       32.46485  11.42736       6.915320  122.5346 39.19442 57.79268 18.03974 64.74188       43.14667 
1 1 1 26  6  13 o 141.0643 22.37178  96.74393       14.14822  75.61410       40.17313  99.73579       15.11672  107.0968 42.34912 175.0319 14.44089 -67.93507      44.74357 
1 1 1 26  6  14 o 60.45739 16.57177  12.86388       7.748468  -3.642808      23.14054  14.94832       8.223161  56.86583 26.71286 64.04896 19.61929 -7.183132      33.14353 
1 1 1 26  6  15 o 59.15033 17.81669  7.857878       7.518159  22.97504       22.46550  5.951342       7.978170  71.42490 30.29338 46.87575 18.76296 24.54916       35.63338 
1 1 1 26  6  16 f 86.20361 18.60505  19.20044       6.512492  62.58308       23.24836  15.50627       6.784108  107.3603 33.00533 65.04697 17.18254 42.31330       37.21009 
1 1 1 26  6  17 f 58.99585 16.09457  10.91371       4.723022  20.71024       22.83205  10.47577       4.827436  63.89224 28.69412 54.09946 14.58726 9.792782       32.18914 
1 1 1 26  6  18 o 53.10500 15.18376  11.07282       6.485008  6.628920       18.98353  11.65993       6.900113  52.05806 24.37119 54.15194 18.11716 -2.093884      30.36752 
1 1 1 26  6  19 o 46.87877 12.63271  8.696455       4.668121  1.396938       12.72706  9.831131       5.017840  43.13567 20.11526 50.62187 15.28783 -7.486195      25.26542 
1 1 1 26  6  20 o 38.62363 13.13884  0.6266425      5.797084  -7.371561      21.44835  1.256973       6.021184  43.53455 21.60106 33.71272 14.96364 9.821827       26.27768 
1 1 1 26  7  0  o 42.95577 13.57069  -1.573246      6.899121  0.8665210      8.328804  -6.907271      12.31505  42.44235 18.23430 43.46919 20.10385 -1.026836      27.14138 
1 1 1 26  7  1  o 62.49472 19.95343  13.05646       8.416881  13.05646       8.416881  0.000000       0.000000  62.49472 19.95343 ?        ?        ?              ?        
1 1 1 26  7  2  f 173.6286 11.42934  98.66689       11.29043  89.57911       18.50944  104.0519       14.24812  165.0712 18.74889 182.1860 13.07665 -17.11481      22.85869 
1 1 1 26  7  3  o 47.47558 13.33305  4.282176       5.060915  7.966269       9.970607  3.003586       5.873839  54.88677 21.27452 40.06438 16.07719 14.82239       26.66611 
1 1 1 26  7  4  o 64.58248 15.21071  14.24357       6.849165  10.90682       11.82069  15.92999       8.403597  60.96983 23.28499 68.19513 19.57735 -7.225300      30.42143 
1 1 1 26  7  5  o 70.35670 14.73885  15.08673       5.615380  21.37155       12.72777  13.56772       6.257295  77.02058 24.53106 63.69282 16.34508 13.32775       29.47770 
1 1 1 26  7  6  o 141.5527 20.39575  67.55605       17.26649  0.000000       0.000000  67.55605       17.26649  ?        ?        141.5527 20.39575 ?              ?        
1 1 1 26  7  7  o 112.8710 12.26282  39.91687       8.277875  0.000000       0.000000  39.91687       8.277875  ?        ?        112.8710 12.26282 ?              ?        
1 1 1 26  7  8  o 116.0734 20.89966  33.39872       10.77149  96.13152       30.91434  24.73035       11.49162  149.5195 35.16167 82.62738 22.60175 66.89211       41.79931 
1 1 1 26  7  9  o 48.37568 16.76674  -9.345560      10.09900  -33.70236      32.40363  -6.725168      10.62837  57.17228 28.01367 39.57907 18.43173 17.59321       33.53349 
1 1 1 26  7  10 o 91.65033 20.69670  38.55210       13.90389  14.43489       31.11391  44.56985       15.54205  74.25815 33.40997 109.0425 24.43740 -34.78437      41.39339 
1 1 1 26  7  11 o 91.19020 21.50691  21.62560       8.630022  66.21498       30.21675  17.66544       9.005105  112.4384 37.91135 69.94200 20.32037 42.49641       43.01381 
1 1 1 26  7  12 f 86.65614 17.07853  31.29128       8.649160  21.81234       21.45349  33.13098       9.451291  73.50579 30.26541 99.80650 15.83383 -26.30070      34.15706 
1 1 1 26  7  13 o 61.24711 16.60662  12.70699       7.517365  14.45945       16.52738  12.24987       8.441056  64.06345 26.48942 58.43077 20.03572 5.632679       33.21324 
1 1 1 26  7  14 o 68.00368 16.98361  19.09932       8.068428  12.56849       20.59310  20.28367       8.769560  62.61110 27.73734 73.39626 19.60642 -10.78516      33.96722 
1 1 1 26  7  15 o 59.59675 15.29326  12.84417       5.662411  13.21081       16.83676  12.79741       6.012645  59.84900 25.82022 59.34450 16.39668 0.5045052      30.58652 
1 1 1 26  7  16 o 57.52061 15.43472  12.99427       6.120881  7.461571       20.65943  13.52666       6.408611  55.24543 25.71747 59.79580 17.07435 -4.550377      30.86943 
1 1 1 26  7  17 o 52.26485 16.50718  7.374665       5.659790  23.01908       27.03189  6.657407       5.788079  60.81402 28.66186 43.71567 16.38433 17.09835       33.01437 
1 1 1 26  7  18 o 101.7085 16.98338  48.72634       7.737054  56.80780       21.90575  47.57450       8.270069  85.23130 31.88799 118.1856 11.70033 -32.95433      33.96677 
1 1 1 26  7  19 o 40.96117 13.64471  3.190477       4.070716  6.613797       22.94773  3.079254       4.136315  48.54325 23.74062 33.37910 13.45716 15.16415       27.28942 
1 1 1 26  8  0  o 80.84940 23.27099  19.95654       9.722290  -6.627182      69.14761  20.49267       9.819839  85.26050 41.59211 76.43831 20.88665 8.822189       46.54198 
1 1 1 26  8  1  f 118.1304 19.83040  63.18877       12.19907  33.42824       31.08896  68.60500       13.26277  89.88145 36.65326 146.3793 15.14984 -56.49788      39.66080 
1 1 1 26  8  2  o 65.06573 18.81565  7.910339       8.666433  23.53410       22.56996  5.208369       9.385951  80.28416 31.74385 49.84731 20.20998 30.43685       37.63131 
1 1 1 26  8  3  o 88.29630 18.00705  28.90227       8.723032  27.04257       21.12027  29.28475       9.578137  83.38940 31.28901 93.20320 17.83291 -9.813805      36.01410 
1 1 1 26  8  4  o 47.41815 16.48800  -5.194493      7.150744  -15.30203      29.16511  -4.548027      7.375877  60.97792 29.03994 33.85838 15.62365 27.11954       32.97600 
1 1 1 26  8  5  o 70.77103 20.33201  17.59899       9.060914  0.000000       0.000000  17.59899       9.060914  ?        ?        70.77103 20.33201 ?              ?        
1 1 1 26  8  6  o 55.87183 15.18178  10.42436       5.205208  0.000000       0.000000  10.42436       5.205208  ?        ?        55.87183 15.18178 ?              ?        
1 1 1 26  8  7  o 75.07347 20.40282  13.65434       7.204879  38.59666       29.77180  12.10271       7.425602  90.66470 36.26129 59.48224 18.71415 31.18246       40.80564 
1 1 1 26  8  8  o 41.89631 13.80961  -3.612723      7.039717  -10.43972      15.96922  -1.966016      7.842905  46.41560 21.92271 37.37703 16.79928 9.038570       27.61922 
1 1 1 26  8  9  o 50.48438 15.71294  0.3994252      9.420302  -6.361383      12.97894  7.926244       13.69448  43.81129 20.39114 57.15748 23.91207 -13.34619      31.42587 
1 1 1 26  8  10 o 76.60579 19.60146  22.39402       8.181396  -0.1572073E-01 48.15189  23.06019       8.302109  71.99604 35.02983 81.21554 17.60057 -9.219498      39.20292 
1 1 1 26  8  11 o 43.95916 14.49891  -1.180611      7.286249  -22.63273      21.68168  1.550481       7.736168  47.26096 23.10566 40.65737 17.52147 6.603588       28.99782 
1 1 1 26  8  12 o 117.8480 18.00705  64.09007       10.21736  45.71490       24.06858  68.12936       11.28463  91.26494 33.56104 144.4310 13.06413 -53.16605      36.01409 
1 1 1 26  8  13 o 51.91850 16.14672  6.683360       7.213975  -3.589262      24.65498  7.645173       7.544138  55.20119 26.40220 48.63581 18.59542 6.565376       32.29344 
1 1 1 26  8  14 o 48.35574 15.32896  5.308262       5.941979  -5.261798      25.02886  5.939586       6.116856  53.07918 25.69110 43.63231 16.72948 9.446877       30.65792 
1 1 1 26  8  15 o 54.96792 15.37344  10.24986       4.712278  8.987764       25.69174  10.29380       4.793600  56.65152 27.05569 53.28431 14.60688 3.367207       30.74689 
1 1 1 26  8  16 o 48.32133 16.25243  2.374905       5.744185  28.27485       24.99885  0.9312177      5.902107  62.64073 28.85436 34.00192 14.96635 28.63881       32.50486 
1 1 1 26  8  17 o 66.65649 15.46923  22.22182       6.305800  22.22274       31.68653  22.22178       6.434501  55.72491 27.38468 77.58806 14.39679 -21.86315      30.93846 
1 1 1 26  9  0  o 70.31501 16.99083  14.58525       8.557423  29.17350       14.84718  7.328304       10.47175  86.86473 26.31156 53.76529 21.50478 33.09944       33.98167 
1 1 1 26  9  1  o 57.88215 15.43374  9.529749       6.209873  12.20213       13.95014  8.869333       6.934863  63.19020 24.96553 52.57410 18.15278 10.61609       30.86748 
1 1 1 26  9  2  o 57.61932 13.31655  7.653074       5.426933  1.908586       6.514729  20.67720       9.809455  39.30651 16.47195 75.93214 20.92837 -36.62563      26.63310 
1 1 1 26  9  3  o 124.9066 12.32142  52.09575       9.102550  43.90638       12.83482  60.38315       12.91142  113.9192 18.83852 135.8941 15.88645 -21.97497      24.64283 
1 1 1 26  9  4  o 56.15092 12.54816  9.976680       5.214318  3.351076       7.385664  16.56116       7.362708  43.17924 17.76587 69.12260 17.72566 -25.94336      25.09632 
1 1 1 26  9  5  f 42.76224 17.81291  2.917316       7.553188  2.917316       7.553188  0.000000       0.000000  42.76224 17.81291 ?        ?        ?              ?        
1 1 1 26  9  6  o 49.45616 20.72881  4.670239       10.31989  4.670239       10.31989  0.000000       0.000000  49.45616 20.72881 ?        ?        ?              ?        
1 1 1 26  9  7  o 48.11388 15.10071  -1.004264      8.850374  7.212985       13.17208  -7.767096      11.94966  55.45350 23.33963 40.77428 19.16735 14.67922       30.20142 
1 1 1 26  9  8  o 53.01062 15.45878  6.816413       8.183867  0.9927388      12.66639  10.98972       10.72246  48.42995 21.58719 57.59128 22.13342 -9.161327      30.91755 
1 1 1 26  9  9  o 60.93546 20.43186  4.841337       10.62650  18.91878       43.99233  3.969048       10.95078  73.33241 35.12509 48.53851 20.88233 24.79390       40.86372 
1 1 1 26  9  10 o 62.73000 15.82883  14.48678       6.614172  14.47442       15.67691  14.48945       7.295258  62.59832 25.83437 62.86168 18.29735 -0.2633514     31.65766 
1 1 1 26  9  11 o 83.69279 15.07092  28.25819       7.113960  25.32937       14.64880  29.16211       8.138034  74.53639 26.33917 92.84919 14.65531 -18.31280      30.14183 
1 1 1 26  9  12 o 45.62267 15.18047  -1.556015      6.544427  11.76523       19.23755  -3.299441      6.959517  58.73309 26.36061 32.51224 15.06337 26.22085       30.36094 
1 1 1 26  9  13 o 50.55979 16.24090  1.504903       6.328443  26.37430       20.17784  -1.208280      6.664717  67.50054 28.67327 33.61903 15.26143 33.88151       32.48180 
1 1 1 26  9  14 o 62.37168 18.55823  12.79589       6.707882  47.95324       28.64705  10.75642       6.899700  72.59398 32.40350 52.14938 18.10097 20.44460       37.11646 
1 1 1 26  9  15 o 64.01894 15.58673  20.56425       6.781545  11.50851       30.82545  21.02483       6.951864  54.06527 26.65449 73.97260 16.16548 -19.90732      31.17346 
1 1 1 26  9  16 o 28.98264 13.82607  -4.308818      6.608256  24.06735       48.61526  -4.842990      6.670166  ?        ?        28.98264 13.82607 ?              ?        
1 1 1 26  10 0  o 83.11879 16.35476  27.16827       8.358308  23.02004       14.57799  29.19973       10.20165  75.76695 26.31019 90.47062 19.43417 -14.70367      32.70952 
1 1 1 26  10 1  o 101.3604 14.71474  37.10326       8.571047  36.43681       13.66315  37.53569       11.00590  97.52550 23.66565 105.1952 17.49376 -7.669701      29.42949 
1 1 1 26  10 2  o 81.44148 17.94683  23.82612       9.073869  36.40539       16.69803  18.55501       10.80907  92.84415 27.85434 70.03882 22.63824 22.80533       35.89365 
1 1 1 26  10 3  o 39.90859 12.24131  0.4467757      5.234960  -1.447815      6.570498  3.739864       8.662479  34.45143 15.43803 45.36575 19.00174 -10.91432      24.48262 
1 1 1 26  10 4  o 31.07316 14.64014  -5.959569      7.042292  -5.959569      7.042292  0.000000       0.000000  31.07316 14.64014 ?        ?        ?              ?        
1 1 1 26  10 5  o 49.29757 13.57115  5.253684       5.743435  1.008135       7.149621  12.97833       9.643959  38.70087 16.76075 59.89426 21.34905 -21.19339      27.14231 
1 1 1 26  10 6  o 43.62916 12.91581  3.010021       5.979561  7.124074       7.421052  -4.605022      10.09640  48.31017 18.44974 38.94815 18.07982 9.362022       25.83163 
1 1 1 26  10 7  o 36.69875 12.08529  -5.766043      6.306462  -9.541803      8.112646  -0.3323424E-04 10.02531  30.79552 14.83628 42.60197 19.08145 -11.80645      24.17058 
1 1 1 26  10 8  o 44.97003 19.77074  2.358485       10.27297  0.000000       0.000000  2.358485       10.27297  ?        ?        44.97003 19.77074 ?              ?        
1 1 1 26  10 9  o 64.73479 14.41812  15.95282       7.859253  -0.8199993     11.97066  28.66022       10.41942  44.00163 20.15663 85.46793 20.62132 -41.46630      28.83623 
1 1 1 26  10 10 o 40.41136 19.17280  -6.159312      12.47723  -6.159312      12.47723  0.000000       0.000000  40.41136 19.17280 ?        ?        ?              ?        
1 1 1 26  10 11 o 73.32591 18.73654  25.79516       10.07727  38.21839       17.50147  19.63353       12.32552  82.13867 28.81058 64.51315 23.96209 17.62553       37.47308 
1 1 1 26  10 12 o 49.32866 15.49222  7.503517       8.992546  7.559162       14.57250  7.469295       11.42792  50.22704 22.70628 48.43027 21.08224 1.796776       30.98444 
1 1 1 26  10 13 o 42.95417 14.59176  -1.942588      8.769569  6.390380       18.94905  -4.213806      9.892751  49.92174 23.66828 35.98661 17.07308 13.93513       29.18352 
1 1 1 26  10 14 f 45.13915 14.93837  5.223307       6.607544  1.377001       29.27269  5.429802       6.782594  49.33214 24.60096 40.94617 16.95324 8.385971       29.87674 
1 1 1 26  11 0  o 92.67747 17.36199  27.94101       9.682302  63.92584       18.65380  14.67098       11.32774  123.6436 26.04826 61.71129 22.96177 61.93235       34.72398 
1 1 1 26  11 1  o 49.23674 14.65641  5.992475       7.221302  -3.895052      15.17666  8.886156       8.210274  46.92317 21.90976 51.55032 19.47317 -4.627151      29.31283 
1 1 1 26  11 2  o 72.28802 20.76374  20.33750       9.450633  20.33750       9.450633  0.000000       0.000000  72.28802 20.76374 ?        ?        ?              ?        
1 1 1 26  11 3  o 67.17685 24.14790  18.96496       12.36308  18.96496       12.36308  0.000000       0.000000  67.17685 24.14790 ?        ?        ?              ?        
1 1 1 26  11 4  o 69.66833 15.41269  16.61013       7.478568  33.12303       12.60435  7.638479       9.290632  89.41927 23.32511 49.91739 20.15299 39.50188       30.82538 
1 1 1 26  11 5  o 55.08701 9.068999  4.099018       3.922827  -4.927749      4.703766  24.71832       7.109133  24.53021 11.67673 85.64382 13.87951 -61.11362      18.13800 
1 1 1 26  11 6  o 66.18597 13.06102  16.61144       5.498781  12.10484       7.488779  21.88377       8.100042  56.22189 18.87384 76.15004 18.05934 -19.92815      26.12205 
1 1 1 26  11 7  o 78.67976 18.57111  35.24017       11.36026  14.84576       38.43584  37.19233       11.89153  61.93388 30.37999 95.42563 21.36821 -33.49174      37.14221 
1 1 1 26  11 8  o 38.01594 11.96910  0.4950621      4.867175  -1.083316      5.688125  4.810034       9.404865  31.32037 14.17014 44.71151 19.29365 -13.39115      23.93821 
1 1 1 26  11 9  o 46.90121 14.21877  5.133102       7.325511  -1.051536      9.790224  13.00045       11.04205  38.93150 17.97699 54.87091 22.03456 -15.93940      28.43754 
1 1 1 26  11 10 o 41.57214 13.21520  2.485062       6.943766  4.890730       9.125154  -0.8240108     10.70226  43.32529 18.84934 39.81898 18.52750 3.506313       26.43040 
1 1 1 26  11 11 o 34.07913 15.65571  -0.9045861     7.292233  -0.9045861     7.292233  0.000000       0.000000  34.07913 15.65571 ?        ?        ?              ?        
1 1 1 26  11 12 o 48.98733 14.07909  9.174626       7.500399  18.21537       9.840055  -3.361413      11.58712  60.05539 21.54813 37.91927 18.12624 22.13613       28.15817 
1 1 1 26  12 0  o 48.66259 20.59461  7.272428       10.34727  7.272428       10.34727  0.000000       0.000000  48.66259 20.59461 ?        ?        ?              ?        
1 1 1 26  12 1  o 36.87674 17.11674  -2.678146      9.046470  -2.678146      9.046470  0.000000       0.000000  36.87674 17.11674 ?        ?        ?              ?        
1 1 1 26  12 2  o 38.95817 12.12049  1.974369       5.310078  -0.2965181     9.367059  3.049727       6.445876  39.39692 17.96456 38.51941 16.27574 0.8775101      24.24098 
1 1 1 26  12 3  o 44.79806 13.49128  5.519640       5.992242  3.763698       11.57417  6.162656       7.003990  45.61783 20.46241 43.97829 17.58831 1.639534       26.98257 
1 1 1 26  12 4  o 44.36956 13.18533  2.607047       4.662905  14.94293       11.16349  0.000000       5.132032  57.58532 22.45812 31.15381 13.82189 26.43151       26.37067 
1 1 1 26  12 5  o 68.76531 15.04780  17.15130       7.218197  38.12691       12.67500  7.083629       8.781226  91.37365 23.16309 46.15697 19.21501 45.21667       30.09560 
1 1 1 26  12 6  f 40.22339 13.38663  -1.751733      6.012489  8.928375       14.47520  -3.978536      6.609638  50.36643 22.71249 30.08035 14.17570 20.28608       26.77326 
1 1 1 26  12 7  o 50.24923 12.18942  10.24071       4.460491  11.22706       5.829646  8.847797       6.927684  53.11297 16.56067 47.38548 17.89056 5.727486       24.37884 
1 1 1 26  12 8  o 34.15160 11.37121  -2.614052      5.156380  -4.133104      6.009364  1.626612       10.04059  28.14744 13.34021 40.15575 18.41892 -12.00831      22.74242 
1 1 1 26  12 9  o 42.03320 12.92658  3.524640       5.450226  0.2205427      6.391027  12.33485       10.43608  33.19185 15.01820 50.87455 21.04376 -17.68270      25.85317 
1 1 1 26  13 0  o 42.19455 11.82221  6.035594       4.491345  8.540397       6.559738  3.825104       6.162316  46.40786 17.43273 37.98123 15.97368 8.426628       23.64442 
1 1 1 26  13 1  o 34.42980 10.90995  0.7403348      4.601864  1.696543       6.967003  0.2646856E-03  6.129233  36.18488 16.07680 32.67472 14.75277 3.510159       21.81989 
1 1 1 26  13 2  o 67.10429 14.12131  19.62074       6.031157  25.88915       9.631554  15.57739       7.735498  75.10415 20.75317 59.10445 19.15597 15.99970       28.24261 
1 1 1 26  13 3  o 46.59862 13.60172  8.786035       6.008225  7.220939       11.15268  9.425996       7.131577  45.62696 20.30302 47.57028 18.10564 -1.943325      27.20343 
1 1 1 26  13 4  o 30.05092 10.21905  -4.837426      4.760199  -3.098496      8.840100  -5.547550      5.649151  34.28344 16.22851 25.81841 12.42381 8.465023       20.43810 
1 1 1 27  0  0  o 48.01294 21.46301  4.952175       5.878741  17.24981       27.47987  4.362373       6.018064  63.08217 38.49852 32.94372 18.98701 -0.000000      0.000000 
1 1 1 27  0  1  o 47.63305 19.82923  7.754756       5.940574  10.87958       22.08508  7.511030       6.167897  54.88564 33.96551 40.38045 20.47284 -0.000000      0.000000 
1 1 1 27  0  2  o 35.42261 17.59867  -0.8827747     6.145672  -12.28453      27.02292  -0.2608894     6.311049  44.98384 30.90481 25.86138 16.84474 -0.000000      0.000000 
1 1 1 27  0  3  o 75.26508 22.71999  22.98431       7.956703  27.29252       26.63915  22.56231       8.337285  71.87080 40.54797 78.65935 20.50984 -0.000000      0.000000 
1 1 1 27  0  4  o 29.45772 15.35615  -4.768015      5.459136  -28.48997      26.52318  -3.718601      5.578580  38.51255 27.32380 20.40290 14.02338 -0.000000      0.000000 
1 1 1 27  0  5  o 73.73244 24.20497  19.30658       8.115084  37.21785       26.10701  17.39088       8.538035  83.03262 42.11491 64.43225 23.87168 -0.000000      0.000000 
1 1 1 27  0  6  o 79.60326 19.89721  31.86182       9.700336  12.33780       23.03668  36.06974       10.69470  56.25661 34.75920 102.9499 19.37510 -0.000000      0.000000 
1 1 1 27  0  7  o 190.9185 25.23126  131.7350       24.79910  96.58002       32.93870  177.7390       37.67998  154.2196 41.32700 227.6174 28.95764 -0.000000      0.000000 
1 1 1 27  0  8  o 33.20471 23.33907  -16.51798      17.92847  -16.51798      17.92847  0.000000       0.000000  33.20471 23.33907 33.20471 23.33907 -0.000000      0.000000 
1 1 1 27  0  9  o 41.55257 27.35680  -0.5413401E-02 17.31864  -0.5413401E-02 17.31864  0.000000       0.000000  41.55257 27.35680 41.55257 27.35680 -0.000000      0.000000 
1 1 1 27  0  10 o 214.4084 16.60474  145.2658       20.99848  145.2658       20.99848  0.000000       0.000000  214.4084 16.60474 214.4084 16.60474 -0.000000      0.000000 
1 1 1 27  0  11 o 68.59497 39.13695  26.07358       25.18943  0.000000       0.000000  26.07358       25.18943  68.59497 39.13695 68.59497 39.13695 -0.000000      0.000000 
1 1 1 27  0  12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 27  0  13 o 137.5149 21.37300  73.10986       14.85630  99.49195       21.28764  48.06070       20.74290  172.2944 21.57516 102.7353 36.90166 -0.000000      0.000000 
1 1 1 27  0  14 f 36.22921 17.12937  -2.832933      9.584573  -6.863944      11.92813  4.512000       16.10125  29.49669 20.33219 42.96173 27.57287 -0.000000      0.000000 
1 1 1 27  0  15 o 59.12692 22.23011  16.94549       11.97211  4.606565       16.74015  29.86396       17.12878  43.14821 27.85321 75.10563 34.65415 -0.000000      0.000000 
1 1 1 27  0  16 o 38.24549 17.19473  4.139114       8.628955  5.769843       11.35231  1.907748       13.27941  39.26989 24.32381 37.22110 24.31022 -0.000000      0.000000 
1 1 1 27  0  17 o 83.80110 21.82175  36.53914       13.23978  55.28117       17.94439  14.14571       19.61465  116.3345 29.83731 51.26773 31.85106 -0.000000      0.000000 
1 1 1 27  0  18 o 42.31329 19.00448  6.809056       10.85064  12.54877       14.73033  0.000000       16.04393  47.39185 28.56217 37.23474 25.07756 -0.000000      0.000000 
1 1 1 27  0  19 o 38.38509 25.55126  3.394754       15.80201  0.000000       0.000000  3.394754       15.80201  38.38509 25.55126 38.38509 25.55126 -0.000000      0.000000 
1 1 1 27  0  20 o 50.81182 21.82090  15.23570       11.10342  9.177069       13.06270  31.01121       21.07839  40.79995 25.62788 60.82370 35.32447 -0.000000      0.000000 
1 1 1 27  0  21 o 28.90477 14.73355  -8.028460      8.817569  -8.136005      9.725155  -7.531606      20.90329  23.57179 16.69026 34.23775 24.28466 -0.000000      0.000000 
1 1 1 27  1  0  o 58.63348 12.21640  11.24541       4.577938  10.61736       6.687548  11.79926       6.280016  57.29440 17.71660 59.97255 16.82508 -2.678150      24.43279 
1 1 1 27  1  1  o 143.0908 11.98224  65.53252       9.841056  89.72700       14.39870  44.32296       13.48127  169.3317 14.21801 116.8500 19.29104 52.48169       23.96447 
1 1 1 27  1  2  o 38.20904 10.31118  3.190217       3.200304  4.469371       5.207662  2.413988       4.056729  41.82089 15.56723 34.59719 13.52566 7.223701       20.62237 
1 1 1 27  1  3  o 80.92345 11.99896  22.14106       5.624285  16.94271       8.740804  25.81406       7.347333  70.87374 19.83774 90.97315 13.50424 -20.09941      23.99793 
1 1 1 27  1  4  o 81.04476 12.44037  21.93754       5.799556  19.52538       9.461106  23.38951       7.340363  75.72616 20.42262 86.36337 14.21156 -10.63721      24.88075 
1 1 1 27  1  5  o 60.77018 11.84392  13.06842       5.131669  1.719802       8.688133  19.14892       6.359529  44.52270 18.85857 77.01766 14.33416 -32.49496      23.68784 
1 1 1 27  1  6  o 103.5403 11.46377  32.08661       6.656182  40.53802       12.16409  28.47445       7.952405  111.8281 18.18791 95.25262 13.95967 16.57544       22.92755 
1 1 1 27  1  7  o 91.91156 17.77454  32.86369       10.43783  39.27267       12.65472  19.22434       18.46098  107.5864 20.41431 76.23674 29.10315 31.34964       35.54908 
1 1 1 27  1  8  o 115.4458 20.85398  51.82270       14.99125  36.08323       21.58327  66.49400       20.83801  95.58946 32.04178 135.3022 26.69977 -39.71274      41.70795 
1 1 1 27  1  9  o 73.22317 19.42907  15.86053       13.38050  -8.592779      22.29223  29.63211       16.72925  57.75283 26.82787 88.69350 28.11087 -30.94066      38.85814 
1 1 1 27  1  10 o 109.3015 22.30897  41.87300       14.08961  41.87300       14.08961  0.000000       0.000000  109.3015 22.30897 ?        ?        ?              ?        
1 1 1 27  1  11 o 70.86288 18.29649  17.25219       10.11470  18.70946       13.94547  15.63463       14.69242  72.78984 25.70154 68.93594 26.04759 3.853905       36.59298 
1 1 1 27  1  12 o 79.59499 21.85888  23.71506       14.90152  22.86811       20.72616  24.62134       21.43983  78.64986 30.62085 80.54011 31.20267 -1.890244      43.71776 
1 1 1 27  1  13 o 73.58192 17.88272  20.23908       9.566742  22.51087       11.99080  16.26027       15.86870  78.00308 23.64957 69.16076 26.83030 8.842323       35.76545 
1 1 1 27  1  14 o 75.90581 17.88711  22.03055       9.414652  21.86631       15.08712  22.13529       12.04830  75.19837 26.71344 76.61325 23.79467 -1.414879      35.77421 
1 1 1 27  1  15 o 67.44313 16.07425  17.24374       7.825612  12.65614       13.01760  19.83985       9.792647  61.67710 24.19635 73.20916 21.16749 -11.53205      32.14850 
1 1 1 27  1  16 o 52.76398 15.84489  4.779679       9.004866  12.45198       13.04621  -2.201425      12.44468  60.37617 24.05128 45.15179 20.63438 15.22438       31.68978 
1 1 1 27  1  17 o 66.45951 17.13303  18.29200       8.922797  15.37224       14.30871  20.14986       11.41388  62.78238 25.12838 70.13663 23.29650 -7.354252      34.26605 
1 1 1 27  1  18 o 46.13425 15.30839  0.3350984      8.596603  -16.63789      24.54513  2.708199       9.177921  49.14921 24.14281 43.11929 18.82850 6.029926       30.61679 
1 1 1 27  1  19 o 53.71246 15.60827  10.72156       7.553268  14.56669       13.71254  9.046738       9.049972  57.52295 23.98460 49.90198 19.98029 7.620964       31.21655 
1 1 1 27  1  20 o 53.48880 15.64991  12.17398       8.945515  19.50777       11.65023  1.638837       13.96337  62.18865 23.25730 44.78894 20.94701 17.39970       31.29983 
1 1 1 27  1  21 f 46.06736 13.68825  7.950889       6.987907  -1.588602      12.14608  12.67062       8.543434  39.67461 18.85037 52.46011 19.85287 -12.78550      27.37650 
1 1 1 27  2  0  o 116.8859 14.69861  51.38701       9.324425  24.63834       14.43916  70.52124       12.21227  83.40461 26.07263 150.3672 13.57991 -66.96258      29.39721 
1 1 1 27  2  1  o 67.74661 11.59477  15.03170       4.837978  8.908583       6.700265  21.70152       6.992987  53.46719 17.85305 82.02602 14.79944 -28.55883      23.18954 
1 1 1 27  2  2  o 62.10551 12.89938  9.000705       4.645988  22.08426       9.856654  5.263547       5.267898  80.55173 20.42969 43.65930 15.75448 36.89243       25.79876 
1 1 1 27  2  3  o 42.30759 12.02632  3.015082       4.861934  -9.824568      10.50354  6.516326       5.484921  37.79343 17.82866 46.82177 16.14522 -9.028339      24.05264 
1 1 1 27  2  4  o 194.8955 15.19877  126.9967       17.11189  123.9422       27.65386  128.8920       21.78310  190.2070 24.30990 199.5840 18.24937 -9.376984      30.39754 
1 1 1 27  2  5  o 58.54768 14.32459  7.320083       5.094203  19.00155       11.83043  4.661109       5.644282  74.14618 23.65420 42.94917 16.16335 31.19701       28.64917 
1 1 1 27  2  6  o 128.6122 15.87290  55.46318       11.66882  51.76072       14.86491  61.40785       18.83566  125.3377 19.83052 131.8868 24.79003 -6.549072      31.74579 
1 1 1 27  2  7  o 121.1212 16.14570  45.90137       11.11457  29.32267       13.76059  77.01682       18.85168  90.23263 24.75355 152.0097 20.73635 -61.77711      32.29140 
1 1 1 27  2  8  o 100.8165 37.05454  43.71043       29.33485  43.71043       29.33485  0.000000       0.000000  100.8165 37.05454 ?        ?        ?              ?        
1 1 1 27  2  9  o 104.0461 20.29621  19.27585       11.85152  93.46143       29.59589  5.107803       12.93381  152.8333 33.31913 55.25887 23.18576 97.57440       40.59241 
1 1 1 27  2  10 o 61.01344 18.22002  7.502412       9.687913  7.514861       21.77589  7.499340       10.81742  66.88642 29.10911 55.14046 21.92113 11.74596       36.44004 
1 1 1 27  2  11 o 91.05366 19.44426  34.03026       13.26623  10.39335       22.35246  46.88384       16.48322  69.01018 29.76156 113.0971 25.03130 -44.08696      38.88851 
1 1 1 27  2  12 o 43.59942 14.14666  -3.147526      7.731908  -19.78176      17.20721  1.060726       8.654860  44.24708 21.38854 42.95177 18.52139 1.295311       28.29331 
1 1 1 27  2  13 o 56.99299 16.48414  5.404359       7.600033  17.12852       16.25022  2.121938       8.598357  70.05653 27.15840 43.92945 18.69035 26.12708       32.96828 
1 1 1 27  2  14 o 69.72919 16.24502  19.11904       8.729251  3.274952       16.93997  24.84736       10.18574  56.55940 25.10180 82.89899 20.62770 -26.33959      32.49004 
1 1 1 27  2  15 o 47.05112 14.74780  1.000850       8.192968  -10.81257      15.86679  5.295768       9.567067  45.28194 21.52342 48.82029 20.16760 -3.538353      29.49559 
1 1 1 27  2  16 o 62.92022 16.94622  12.92281       7.885371  21.23699       15.77373  10.15281       9.104668  71.04624 26.95428 54.79420 20.54665 16.25204       33.89245 
1 1 1 27  2  17 o 62.72465 19.47724  8.445438       7.657168  39.26937       29.91577  6.284455       7.921033  78.60978 34.16467 46.83952 18.71435 31.77026       38.95448 
1 1 1 27  2  18 o 50.92583 15.01133  7.229618       6.385676  12.71677       14.19075  5.836417       7.150538  57.40783 24.19708 44.44383 17.77247 12.96400       30.02265 
1 1 1 27  2  19 o 49.55574 15.17045  7.205196       7.476308  12.10693       14.47074  5.420372       8.731998  54.64734 23.75590 44.46415 18.87398 10.18319       30.34089 
1 1 1 27  2  20 o 60.36545 14.99007  9.290435       5.766702  35.98645       13.64697  3.487435       6.362670  82.64560 25.26759 38.08530 16.13560 44.56030       29.98014 
1 1 1 27  2  21 f 41.69816 13.82356  -1.565364      8.556071  12.43490       13.52980  -10.89550      11.04504  50.35249 22.38609 33.04384 16.22425 17.30865       27.64712 
1 1 1 27  3  0  f 32.80873 11.02096  -7.340434      5.296218  -9.632298      9.852271  -6.408978      6.280918  36.39267 17.19816 29.22480 13.78658 7.167862       22.04193 
1 1 1 27  3  1  o 99.19593 13.22094  40.65971       8.040630  5.875806       13.04024  61.99675       10.21324  56.89072 23.52704 141.5011 12.06861 -84.61043      26.44188 
1 1 1 27  3  2  o 90.75314 14.37254  28.87047       7.335685  23.70017       12.99224  31.29012       8.887961  81.90757 24.56907 99.59870 14.92115 -17.69113      28.74508 
1 1 1 27  3  3  o 40.53444 13.23746  -3.800938      5.402596  -0.3968848     13.45795  -4.454914      5.898776  51.17659 22.55952 29.89229 13.85603 21.28430       26.47492 
1 1 1 27  3  4  o 112.2294 15.80045  44.62771       9.009324  39.56510       17.83428  46.36233       10.43929  103.0977 28.13806 121.3612 14.38285 -18.26343      31.60090 
1 1 1 27  3  5  f 110.1627 17.09134  40.91734       11.47708  23.62453       15.07131  64.78912       17.70764  81.09737 26.76207 139.2281 21.26609 -58.13068      34.18267 
1 1 1 27  3  6  o 57.70671 25.38940  1.457336       16.96958  1.457336       16.96958  0.000000       0.000000  57.70671 25.38940 ?        ?        ?              ?        
1 1 1 27  3  7  o 68.62734 21.33826  5.231949       13.46511  19.52400       31.09899  1.934473       14.93791  82.08562 35.24950 55.16907 24.05738 26.91655       42.67651 
1 1 1 27  3  8  o 71.75957 21.41411  13.03725       13.03830  10.71675       32.26632  13.49009       14.25383  77.04623 34.39029 66.47290 25.52575 10.57333       42.82822 
1 1 1 27  3  9  o 75.72482 20.11777  19.98951       12.22657  18.12295       19.99558  21.10413       15.45178  74.78524 29.78065 76.66440 27.05570 -1.879158      40.23553 
1 1 1 27  3  10 o 123.7088 21.81846  61.10423       14.86028  59.33671       30.68163  61.64594       16.98549  112.7642 38.20098 134.6533 21.09186 -21.88904      43.63693 
1 1 1 27  3  11 o 113.4514 21.38119  57.09349       15.34226  36.40205       31.18219  63.70248       17.62296  91.00372 36.85751 135.8992 21.68281 -44.89547      42.76237 
1 1 1 27  3  12 o 66.67159 17.97931  14.67137       7.654523  -3.181459      29.55518  15.95497       7.924923  65.60427 30.61318 67.73889 18.86412 -2.134621      35.95861 
1 1 1 27  3  13 o 47.66509 15.46361  0.1473376E-01  8.040295  -33.18236      25.50538  3.677733       8.472277  49.73352 24.46572 45.59666 18.91881 4.136860       30.92722 
1 1 1 27  3  14 o 39.79810 13.59694  -5.601781      6.266528  -11.53150      18.03251  -4.787320      6.683047  48.26740 22.94331 31.32881 14.59835 16.93859       27.19388 
1 1 1 27  3  15 o 61.61341 17.37029  11.01932       7.803770  19.31627       18.65026  9.258376       8.592090  69.85695 28.42707 53.36987 19.97023 16.48708       34.74059 
1 1 1 27  3  16 o 60.49273 18.47972  10.47366       7.741922  11.27221       32.91545  10.42690       7.965388  66.58894 31.45795 54.39652 19.40097 12.19242       36.95945 
1 1 1 27  3  17 o 48.43057 15.82887  -0.5055631     10.63992  2.829634       16.25165  -3.007547      14.07599  51.53699 23.56324 45.32415 21.14204 6.212837       31.65774 
1 1 1 27  3  18 o 59.01574 14.61655  14.92080       6.511747  8.410418       13.62399  16.84845       7.413354  52.20794 22.86479 65.82354 18.21471 -13.61560      29.23310 
1 1 1 27  3  19 o 44.06758 12.65895  6.039478       5.717920  -7.191082      12.14749  9.805295       6.480778  37.98245 18.26232 50.15271 17.53521 -12.17026      25.31790 
1 1 1 27  3  20 o 47.01856 14.53741  4.797664       5.637952  19.95388       14.69068  2.179807       6.105475  58.50335 24.63713 35.53378 15.43882 22.96957       29.07482 
1 1 1 27  4  0  o 44.84158 13.27958  2.205590       5.274796  4.684062       10.56843  1.383351       6.087197  51.66488 21.25392 38.01830 15.92670 13.64658       26.55916 
1 1 1 27  4  1  o 102.4349 14.19355  39.65677       7.384664  25.73091       14.15947  44.85981       8.654955  84.58830 25.71128 120.2814 12.03150 -35.69312      28.38709 
1 1 1 27  4  2  o 40.91280 13.29811  -2.004276      5.435699  -5.002931      14.14745  -1.484939      5.887617  48.50945 22.10347 33.31614 14.79174 15.19330       26.59622 
1 1 1 27  4  3  o 61.94145 16.04446  9.010422       5.744090  18.38739       15.71507  7.564468       6.171095  74.03625 27.13479 49.84666 17.12896 24.18959       32.08891 
1 1 1 27  4  4  o 57.93931 17.60592  4.133972       10.84039  0.1818769      17.89300  6.425794       13.62573  57.96514 25.75849 57.91348 24.00778 0.5166245E-01  35.21183 
1 1 1 27  4  5  o 62.34150 18.27352  6.001302       9.411557  17.90964       20.28996  2.736700       10.62358  75.47270 30.01649 49.21029 20.84938 26.26241       36.54704 
1 1 1 27  4  6  o 75.28984 18.20771  20.16290       10.99121  3.420464       18.83886  28.80294       13.53328  61.33092 26.87295 89.24876 24.57492 -27.91784      36.41541 
1 1 1 27  4  7  o 132.0681 26.13225  61.70243       17.03517  104.7236       43.16530  53.76584       18.54004  143.0588 45.13485 121.0773 26.35192 21.98151       52.26450 
1 1 1 27  4  8  o 55.82138 18.42462  1.746345       6.408208  3.585481       31.47757  1.666826       6.545278  72.27142 32.94599 39.37135 16.50540 32.90007       36.84924 
1 1 1 27  4  9  o 121.0832 21.84174  54.42596       13.40789  65.29818       31.87314  52.08837       14.77916  117.5260 38.92506 124.6405 19.82641 -7.114571      43.68348 
1 1 1 27  4  10 o 71.40283 19.23466  17.91360       10.29438  -5.004639      31.02957  20.74806       10.91241  66.80434 31.23772 76.00134 22.45201 -9.196999      38.46931 
1 1 1 27  4  11 o 77.42710 18.60679  21.52479       7.519590  10.39994       31.64239  22.19066       7.741359  73.62797 33.35627 81.22623 16.49880 -7.598267      37.21359 
1 1 1 27  4  12 o 62.84356 15.69464  14.63019       7.305788  -13.59829      22.84954  17.84460       7.710536  53.99227 25.71064 71.69485 18.00693 -17.70258      31.38927 
1 1 1 27  4  13 o 46.53293 15.95934  -8.970004      8.996300  -5.739862      23.85288  -9.505685      9.713663  57.86682 27.16315 35.19904 16.76204 22.66778       31.91869 
1 1 1 27  4  14 o 41.48948 14.13821  -2.844780      5.206492  -3.295196      19.09606  -2.808609      5.411513  53.42652 24.82219 29.55244 13.54308 23.87407       28.27642 
1 1 1 27  4  15 o 65.61989 16.43831  16.26727       6.464981  5.997573       24.71761  17.02141       6.698150  61.67794 28.50982 69.56184 16.37261 -7.883892      32.87662 
1 1 1 27  4  16 o 42.33736 13.77569  0.6756150      6.098148  -9.137543      17.55177  2.022816       6.503283  46.50000 22.25001 38.17474 16.24856 8.325260       27.55138 
1 1 1 27  4  17 o 36.34144 12.94195  -13.05111      6.461493  -3.127642      17.60968  -14.59504      6.945981  48.21262 22.84595 24.47027 12.16711 23.74235       25.88389 
1 1 1 27  4  18 o 58.55143 15.46944  10.32536       4.742849  25.78234       16.23517  8.883148       4.959181  67.98347 26.90940 49.11939 15.26757 18.86407       30.93889 
1 1 1 27  4  19 o 46.82813 13.75304  7.427300       5.503039  9.901443       12.21203  6.796881       6.164395  50.10347 21.80201 43.55278 16.77071 6.550694       27.50608 
1 1 1 27  4  20 o 41.47554 13.84460  0.6414406      6.422400  12.06813       16.18633  -1.493642      6.996734  50.39851 23.21626 32.55257 15.08965 17.84594       27.68921 
1 1 1 27  5  0  o 57.26938 15.49483  5.628209       8.248424  -4.922324      11.33461  17.50539       12.02614  43.13609 19.70518 71.40268 23.91788 -28.26659      30.98966 
1 1 1 27  5  1  o 49.04942 14.83634  1.287378       8.040251  6.521285       10.28029  -6.957248      12.90262  53.44126 21.33074 44.65758 20.62687 8.783680       29.67268 
1 1 1 27  5  2  o 67.38548 17.57420  14.53946       9.352755  13.54930       13.61466  15.42430       12.87029  66.32288 25.07070 68.44809 24.63474 -2.125214      35.14841 
1 1 1 27  5  3  f 69.46801 18.42539  15.56230       9.586739  10.14689       20.66590  17.04722       10.82157  68.60535 29.07372 70.33067 22.64284 -1.725311      36.85077 
1 1 1 27  5  4  o 44.87003 14.35302  -9.267555      7.962452  6.728424       13.95025  -16.99688      9.697221  58.39970 24.25746 31.34036 15.34966 27.05934       28.70603 
1 1 1 27  5  5  o 71.20531 17.98627  7.895156       10.37958  36.70857       18.61420  -5.106713      12.50403  97.28932 29.45911 45.12129 20.64426 52.16803       35.97255 
1 1 1 27  5  6  o 158.4158 23.85275  114.4288       16.87667  82.06310       43.15615  120.2720       18.33694  123.2713 44.99886 193.5603 15.84033 -70.28894      47.70549 
1 1 1 27  5  7  o 134.2275 14.84707  57.47232       11.91869  0.000000       0.000000  57.47232       11.91869  ?        ?        134.2275 14.84707 ?              ?        
1 1 1 27  5  8  o 56.41511 17.94166  4.836374       7.726337  -15.53464      32.17554  6.082901       7.959220  63.87040 30.44071 48.95982 18.99936 14.91057       35.88332 
1 1 1 27  5  9  o 94.45667 21.01158  35.41363       11.34831  32.26719       31.79813  35.87288       12.14830  87.67207 36.53688 101.2413 20.76059 -13.56919      42.02315 
1 1 1 27  5  10 o 88.20398 21.06097  22.57185       7.617378  47.69413       33.19550  21.17547       7.826215  97.44786 38.50798 78.96009 17.07027 18.48777       42.12195 
1 1 1 27  5  11 o 48.70141 15.97794  1.913482       4.798280  0.7860922E-01  24.14971  1.988895       4.895891  61.95066 28.47103 35.45215 14.51133 26.49852       31.95588 
1 1 1 27  5  12 o 49.56503 16.01412  1.829126       7.624564  -13.50393      24.29710  3.503960       8.030191  54.79816 26.20956 44.33189 18.40834 10.46628       32.02824 
1 1 1 27  5  13 o 49.23460 15.29729  4.766087       6.344781  -20.39685      24.64096  6.552872       6.566185  51.65799 25.11680 46.81121 17.46927 4.846779       30.59459 
1 1 1 27  5  14 o 64.73203 19.01460  12.23064       6.924955  20.22375       34.34161  11.89184       7.070193  71.84927 33.34965 57.61479 18.27626 14.23449       38.02921 
1 1 1 27  5  15 o 57.92801 16.51898  11.30551       6.824392  5.752307       23.30974  11.82612       7.137121  59.07748 27.43992 56.77854 18.39995 2.298943       33.03796 
1 1 1 27  5  16 o 55.56369 16.93566  6.508285       6.644145  25.40240       20.52174  4.295869       7.022379  69.13103 29.11617 41.99635 17.30649 27.13468       33.87132 
1 1 1 27  5  17 o 50.98370 17.13704  4.503714       6.509986  21.87974       33.62360  3.826984       6.635545  61.96572 29.94023 40.00167 16.68217 21.96404       34.27408 
1 1 1 27  5  18 o 52.93894 16.20307  8.579505       6.606434  24.48227       19.36169  6.484056       7.028223  62.08334 27.22194 43.79454 17.58190 18.28880       32.40613 
1 1 1 27  5  19 o 40.45944 13.58837  1.278458       6.294741  -1.745018      19.68395  1.622880       6.643608  45.37571 22.14763 35.54317 15.74984 9.832542       27.17674 
1 1 1 27  6  0  o 55.02258 15.72163  6.821533       7.998997  8.991732       10.14300  3.251608       13.00908  56.61651 21.58206 53.42865 22.86687 3.187862       31.44326 
1 1 1 27  6  1  o 57.45482 15.58628  7.422346       7.970632  15.80905       11.63255  0.000000       10.94334  68.23347 23.51328 46.67617 20.46592 21.55730       31.17256 
1 1 1 27  6  2  o 69.18027 13.97776  16.51902       5.588938  14.68194       11.54892  17.08082       6.386602  66.36867 23.39395 71.99187 15.30472 -5.623199      27.95552 
1 1 1 27  6  3  o 77.28674 20.31675  6.294522       5.385771  56.85019       29.39478  4.538400       5.478514  112.4086 37.38834 42.16485 15.91205 70.24380       40.63350 
1 1 1 27  6  4  o 79.09773 16.35393  20.80713       7.480762  0.000000       0.000000  20.80713       7.480762  ?        ?        79.09773 16.35393 ?              ?        
1 1 1 27  6  5  o 58.31094 17.87803  11.35367       6.826490  0.000000       0.000000  11.35367       6.826490  ?        ?        58.31094 17.87803 ?              ?        
1 1 1 27  6  6  o 50.40367 18.82244  7.201211       7.625304  0.000000       0.000000  7.201211       7.625304  ?        ?        50.40367 18.82244 ?              ?        
1 1 1 27  6  7  o 91.29023 21.19777  31.93668       11.16955  32.28384       31.68141  31.88741       11.93596  87.77467 36.51542 94.80579 21.54079 -7.031113      42.39554 
1 1 1 27  6  8  o 86.60583 22.41221  21.48705       10.41316  53.02906       32.05852  17.76665       11.01016  102.8670 38.55852 70.34470 22.85760 32.52226       44.82442 
1 1 1 27  6  9  o 49.40270 16.05462  1.286950       5.938788  0.8917580      22.51410  1.316504       6.156847  61.26754 27.90389 37.53786 15.88633 23.72968       32.10923 
1 1 1 27  6  10 o 87.19852 15.62900  35.61591       8.424690  1.354477       23.47272  40.68205       9.026093  61.68296 28.24491 112.7141 13.38984 -51.03112      31.25800 
1 1 1 27  6  11 o 65.00148 17.75516  14.28037       8.374950  12.43328       21.16171  14.62340       9.119522  66.30389 28.77530 63.69908 20.80781 2.604809       35.51032 
1 1 1 27  6  12 o 62.77264 14.37792  16.31793       6.111596  -19.98362      23.92991  18.85099       6.321229  50.84961 24.73023 74.69566 14.67358 -23.84606      28.75584 
1 1 1 27  6  13 o 48.69676 15.60932  4.310231       6.441414  -46.29701      34.25623  6.165170       6.558403  51.79407 25.94605 45.59945 17.36106 6.194618       31.21865 
1 1 1 27  6  14 o 76.40325 16.20090  28.30687       8.886470  3.467301       23.91081  32.28766       9.572093  58.08139 27.24219 94.72512 17.54250 -36.64373      32.40179 
1 1 1 27  6  15 o 74.57075 17.21883  25.25570       8.180358  22.83784       22.11684  25.63890       8.804761  66.63734 29.15965 82.50416 18.32123 -15.86682      34.43766 
1 1 1 27  6  16 o 50.91270 15.49611  7.970104       5.914016  6.393482       22.89909  8.082781       6.121698  54.58475 25.91946 47.24065 16.99115 7.344097       30.99222 
1 1 1 27  6  17 o 37.40432 12.88339  -2.180697      5.664855  -11.91686      19.77550  -1.310344      5.912638  43.61454 21.47242 31.19411 14.24298 12.42042       25.76679 
1 1 1 27  6  18 o 70.98325 16.95646  24.86071       7.237719  39.12532       23.77156  23.40325       7.598479  65.38200 29.32671 76.58449 17.03029 -11.20248      33.91293 
1 1 1 27  7  0  o 85.55755 22.24719  27.27364       13.27355  29.69901       30.14023  26.69007       14.78445  86.82014 35.82514 84.29496 26.38768 2.525177       44.49438 
1 1 1 27  7  1  o 112.8063 22.33576  51.69818       14.32343  52.31419       30.77357  51.52782       16.18326  105.4664 38.07487 120.1462 23.36342 -14.67975      44.67152 
1 1 1 27  7  2  o 62.97364 29.89298  -13.63676      30.40893  -13.63676      30.40893  0.000000       0.000000  62.97364 29.89298 ?        ?        ?              ?        
1 1 1 27  7  3  o 115.9095 20.69835  46.89877       8.925043  60.91135       32.69116  45.77022       9.277486  111.2887 39.34517 120.5303 12.87027 -9.241646      41.39669 
1 1 1 27  7  4  o 47.99144 16.91687  6.996861       6.039183  0.000000       0.000000  6.996861       6.039183  ?        ?        47.99144 16.91687 ?              ?        
1 1 1 27  7  5  o 60.89964 13.94493  13.72387       5.849068  0.000000       14.45341  16.41158       6.396224  51.78728 23.07349 70.01200 15.66710 -18.22472      27.88985 
1 1 1 27  7  6  o 78.75374 15.06773  24.34690       8.634326  4.550517       14.34558  35.59199       10.81201  55.43655 23.87530 102.0709 18.38795 -46.63437      30.13547 
1 1 1 27  7  7  o 70.09883 15.21651  18.99602       8.557304  -3.479920      16.05921  27.90840       10.11258  51.01815 23.36186 89.17951 19.50366 -38.16137      30.43303 
1 1 1 27  7  8  o 43.62488 14.16392  -1.248579      5.792886  1.062551       15.81667  -1.606623      6.225458  53.65088 24.00325 33.59888 15.04363 20.05201       28.32785 
1 1 1 27  7  9  o 38.86045 13.38726  -7.478209      6.169680  -8.172120      17.13443  -7.374838      6.613276  48.86450 22.96449 28.85640 13.76616 20.00809       26.77452 
1 1 1 27  7  10 o 55.13858 17.70099  -2.544000      11.89318  15.02693       20.87311  -10.99077      14.47222  67.31926 28.89261 42.95790 20.45769 24.36136       35.40198 
1 1 1 27  7  11 o 67.72728 18.69547  13.64051       8.155865  30.47173       22.08205  10.98179       8.776421  79.30150 31.38505 56.15307 20.32389 23.14843       37.39093 
1 1 1 27  7  12 o 112.3679 17.36746  54.34625       10.30429  44.76234       20.47120  57.59850       11.92516  94.21909 31.19475 130.5167 15.27748 -36.29760      34.73491 
1 1 1 27  7  13 o 54.98647 15.75350  10.68269       8.020283  -14.35843      23.31729  14.04286       8.541454  49.67572 24.21527 60.29722 20.15718 -10.62150      31.50700 
1 1 1 27  7  14 o 61.93509 15.60709  17.54580       7.839976  -5.496226      23.11469  20.54118       8.333994  51.26017 24.78125 72.61001 18.97933 -21.34983      31.21419 
1 1 1 27  7  15 o 50.32464 16.06247  5.809755       6.111586  17.12817       23.06190  4.954833       6.338200  59.34813 27.46997 41.30114 16.65571 18.04699       32.12495 
1 1 1 27  7  16 o 46.68366 13.43507  8.087265       5.775493  -7.423938      16.78887  10.16926       6.150901  42.61492 20.72278 50.75240 17.10471 -8.137482      26.87015 
1 1 1 27  7  17 o 50.60102 16.35031  7.696931       5.578719  34.10819       32.35449  6.887656       5.663544  58.22209 28.41278 42.97995 16.18779 15.24214       32.70062 
1 1 1 27  8  0  o 66.30695 14.79167  15.11530       6.351932  14.14941       7.888227  16.89667       10.71249  63.87333 19.14069 68.74056 22.55676 -4.867229      29.58333 
1 1 1 27  8  1  o 111.9036 13.50137  42.95049       8.720417  50.38410       12.36704  35.59928       12.29831  123.7664 16.70770 100.0408 21.21322 23.72561       27.00274 
1 1 1 27  8  2  o 53.75885 13.64747  6.592214       5.851500  0.7994868      7.383542  16.37407       9.594755  39.70732 17.11475 67.81038 21.26261 -28.10305      27.29493 
1 1 1 27  8  3  o 43.29482 12.09504  1.714681       5.687768  -14.86182      10.09083  9.433542       6.885843  32.99887 16.05110 53.59077 18.09758 -20.59190      24.19009 
1 1 1 27  8  4  o 97.52270 14.60424  34.78067       8.189292  28.39026       13.12345  38.85606       10.48017  86.34058 24.35717 108.7048 16.12030 -22.36423      29.20849 
1 1 1 27  8  5  o 54.93141 22.71009  7.184656       12.14518  7.184656       12.14518  0.000000       0.000000  54.93141 22.71009 ?        ?        ?              ?        
1 1 1 27  8  6  o 54.15978 13.92677  8.787535       6.799003  -5.636656      12.21632  15.26035       8.183547  42.93364 19.91490 65.38592 19.47348 -22.45228      27.85353 
1 1 1 27  8  7  o 47.13859 14.12472  3.848905       6.636691  2.411483       11.62511  4.543900       8.083426  48.57199 21.20053 45.70519 18.67000 2.866806       28.24945 
1 1 1 27  8  8  o 120.0373 18.03247  59.61393       13.07187  36.17131       18.90145  81.10492       18.09757  89.07651 29.98448 150.9981 20.04022 -61.92160      36.06493 
1 1 1 27  8  9  o 55.45914 17.07170  6.497761       10.67697  0.9179640      17.33413  9.908871       13.55316  53.37823 24.37793 57.54004 23.90583 -4.161812      34.14341 
1 1 1 27  8  10 o 146.6674 15.93003  82.70649       11.53530  79.00297       22.20810  84.07487       13.49916  134.3443 28.52219 158.9906 14.19675 -24.64633      31.86006 
1 1 1 27  8  11 o 42.78557 13.16415  1.675088       6.658798  -17.64123      14.55358  6.789392       7.488605  38.50662 18.84779 47.06451 18.38315 -8.557896      26.32830 
1 1 1 27  8  12 o 41.53678 14.18944  -5.651402      7.719349  -3.029137      18.81140  -6.182380      8.464886  49.61420 23.53977 33.45937 15.85054 16.15483       28.37887 
1 1 1 27  8  13 o 66.43002 15.61483  22.01800       8.089915  -1.106912      24.07551  24.96140       8.589352  52.41549 25.32802 80.44456 18.26974 -28.02906      31.22967 
1 1 1 27  8  14 o 59.03155 17.17708  8.120534       5.843248  40.54671       20.23075  5.169247       6.103371  76.97847 30.17437 41.08463 16.42301 35.89384       34.35415 
1 1 1 27  8  15 o 47.21977 14.92116  6.890769       5.736127  1.449805       26.91736  7.149610       5.870983  50.41567 24.86526 44.02388 16.50097 6.391796       29.84231 
1 1 1 27  8  16 o 49.42542 15.77925  8.092755       5.605226  24.90308       32.23337  7.568567       5.691947  54.69350 27.01891 44.15733 16.30697 10.53617       31.55850 
1 1 1 27  9  0  o 77.35612 17.76251  19.64017       9.209897  37.56290       16.49307  11.51916       11.10208  95.51200 27.42870 59.20024 22.57640 36.31176       35.52502 
1 1 1 27  9  1  o 53.99045 13.60242  9.449383       5.453088  8.521510       7.049651  10.83162       8.604281  51.34597 18.25824 56.63493 20.16778 -5.288967      27.20483 
1 1 1 27  9  2  o 105.5258 12.86882  37.30989       7.614689  20.65273       9.951996  60.83330       11.82659  74.56953 21.27195 136.4821 14.48897 -61.91262      25.73764 
1 1 1 27  9  3  o 62.48684 18.87142  13.94160       7.645948  13.94160       7.645948  0.000000       0.000000  62.48684 18.87142 ?        ?        ?              ?        
1 1 1 27  9  4  o 59.69083 19.26721  12.70790       7.831639  12.70790       7.831639  0.000000       0.000000  59.69083 19.26721 ?        ?        ?              ?        
1 1 1 27  9  5  o 41.71811 13.68664  -5.239726      7.926775  -8.095681      10.15767  -0.7917724     12.67648  36.71066 17.38280 46.72555 21.14556 -10.01489      27.37327 
1 1 1 27  9  6  o 47.16602 14.32462  3.605305       7.298530  7.123945       8.579576  -5.609411      13.88415  49.59893 19.58416 44.73310 20.91028 4.865829       28.64924 
1 1 1 27  9  7  o 62.25380 17.44759  14.56261       9.664433  15.39146       13.75525  13.75456       13.58154  63.25951 24.85478 61.24809 24.49314 2.011421       34.89518 
1 1 1 27  9  8  o 53.44189 15.14017  8.346368       7.970963  14.84591       10.42109  -0.8176360     12.37412  61.68713 22.17080 45.19665 20.62412 16.49048       30.28033 
1 1 1 27  9  9  o 49.59929 22.81682  0.8941823      15.56161  0.8941823      15.56161  0.000000       0.000000  49.59929 22.81682 ?        ?        ?              ?        
1 1 1 27  9  10 o 54.46269 13.66160  12.10094       6.483541  -12.43863      16.99192  16.28253       7.014227  43.18549 20.96493 65.73989 17.52223 -22.55441      27.32319 
1 1 1 27  9  11 o 51.11445 15.07119  9.116489       6.664635  -0.2994854     19.84456  10.31353       7.075597  50.26498 23.94254 51.96392 18.31168 -1.698933      30.14238 
1 1 1 27  9  12 o 69.29166 13.93585  24.52197       7.148613  1.180485       20.31100  27.82220       7.637278  49.83704 23.87002 88.74628 14.38938 -38.90925      27.87171 
1 1 1 27  9  13 f 37.86332 12.70002  -0.4828821     6.029208  -24.68734      20.49291  1.810773       6.308413  39.99540 20.04030 35.73124 15.60603 4.264153       25.40003 
1 1 1 27  9  14 o 52.39223 15.71192  11.78247       6.479538  -0.1219214E-01 41.80593  12.07278       6.558795  51.19175 25.99668 53.59272 17.65304 -2.400974      31.42384 
1 1 1 27  10 0  o 59.32071 20.81345  12.98109       9.134280  0.000000       0.000000  12.98109       9.134280  ?        ?        59.32071 20.81345 ?              ?        
1 1 1 27  10 1  o 36.24428 12.71530  -12.07088      5.832311  -1.465810      15.37188  -13.85426      6.303654  49.08189 22.61527 23.40667 11.63036 25.67522       25.43061 
1 1 1 27  10 2  o 71.41943 17.39464  18.39211       7.360858  18.39211       7.360858  0.000000       0.000000  71.41943 17.39464 ?        ?        ?              ?        
1 1 1 27  10 3  o 58.03965 18.28948  12.33176       7.089476  12.33176       7.089476  0.000000       0.000000  58.03965 18.28948 ?        ?        ?              ?        
1 1 1 27  10 4  o 60.99612 13.77021  14.42538       5.851620  16.98376       7.430370  10.24765       9.495073  67.79288 18.01797 54.19936 20.82854 13.59352       27.54043 
1 1 1 27  10 5  o 56.23864 14.09997  10.50177       6.169807  4.997766       8.059377  18.29430       9.589623  44.86419 18.52002 67.61309 21.26607 -22.74890      28.19994 
1 1 1 27  10 6  o 43.76451 11.96732  0.1499519      6.275341  13.28200       7.706720  -25.68939      10.81046  58.85675 19.12349 28.67227 14.39301 30.18448       23.93463 
1 1 1 27  10 7  o 74.61526 14.68120  20.66331       6.690946  32.19434       11.39304  14.59235       8.266742  88.64996 21.67097 60.58057 19.81212 28.06938       29.36241 
1 1 1 27  10 8  o 64.85281 19.52255  19.30922       10.41628  28.77468       44.24096  18.75372       10.71758  64.60616 31.86665 65.09946 22.56183 -0.4933090     39.04510 
1 1 1 27  10 9  o 54.65151 15.33508  8.128738       8.067772  24.65958       12.90608  -2.474316      10.33623  70.42503 24.73852 38.87798 18.12909 31.54705       30.67016 
1 1 1 27  10 10 o 36.32106 17.97538  -17.64183      14.49838  -17.64183      14.49838  0.000000       0.000000  36.32106 17.97538 ?        ?        ?              ?        
1 1 1 27  10 11 o 42.37667 13.77695  1.702945       8.191156  -7.172434      14.43015  5.922291       9.949471  39.99687 19.39466 44.75648 19.57205 -4.759609      27.55391 
1 1 1 27  10 12 o 39.97829 13.62348  -3.107053      9.053603  -6.735168      17.19399  -1.715213      10.64954  41.82234 20.47404 38.13425 17.97805 3.688087       27.24696 
1 1 1 27  11 0  o 98.30293 25.12451  43.30836       14.82675  43.30836       14.82675  0.000000       0.000000  98.30293 25.12451 ?        ?        ?              ?        
1 1 1 27  11 1  f 32.42040 16.15735  -23.15314      12.54411  -23.15314      12.54411  0.000000       0.000000  32.42040 16.15735 ?        ?        ?              ?        
1 1 1 27  11 2  o 60.72846 16.10806  15.33936       7.668455  19.11709       12.78911  13.21872       9.582048  64.40016 24.30962 57.05676 21.14050 7.343403       32.21612 
1 1 1 27  11 3  o 67.97162 15.83077  20.69900       7.518320  18.36380       12.64809  21.97496       9.349375  63.02675 24.08241 72.91649 20.55459 -9.889740      31.66154 
1 1 1 27  11 4  o 41.63876 16.56983  5.171976       6.186255  5.171976       6.186255  0.000000       0.000000  41.63876 16.56983 ?        ?        ?              ?        
1 1 1 27  11 5  o 42.55760 12.17309  4.881029       5.206421  8.884185       6.621787  -1.600737      8.425983  48.68200 17.64851 36.43320 16.77100 12.24880       24.34617 
1 1 1 27  11 6  o 37.62013 11.45682  2.516723       4.486609  2.134528       5.550658  3.237075       7.620338  35.16774 14.99104 40.07251 17.32927 -4.904770      22.91364 
1 1 1 27  11 7  o 59.88603 19.39575  17.05724       11.38189  50.88629       39.02887  13.91277       11.89912  64.85595 31.55151 54.91611 22.56730 9.939842       38.79150 
1 1 1 27  11 8  o 39.83449 12.92041  -1.100256      7.137312  -8.128800      9.633280  7.453315       10.62711  32.95536 15.94790 46.71361 20.33254 -13.75824      25.84082 
1 1 1 27  11 9  o 50.20933 14.86913  11.13840       7.454225  10.00770       9.958707  12.57907       11.24115  48.70150 20.38436 51.71716 21.65276 -3.015652      29.73826 
1 1 1 27  11 10 o 48.39169 14.20700  6.409932       8.374241  -13.44987      12.80712  21.24284       11.06820  34.32061 16.96894 62.46276 22.79059 -28.14215      28.41401 
1 1 1 27  12 0  o 33.86005 11.14721  -2.635496      5.080871  1.572484       8.877036  -4.685641      6.196172  39.34050 17.75911 28.37959 13.47796 10.96090       22.29442 
1 1 1 27  12 1  o 93.64639 14.99075  36.98594       7.785359  43.56655       13.75835  33.88630       9.442538  94.72266 24.19852 92.57013 17.70090 2.152527       29.98150 
1 1 1 27  12 2  o 48.26484 13.81460  9.167537       5.919751  8.098494       11.57166  9.546486       6.889521  47.82170 21.00482 48.70797 17.94911 -0.8862610     27.62920 
1 1 1 27  12 3  o 85.85824 15.16684  30.86481       7.491611  44.43119       12.98980  24.10342       9.170394  97.88413 22.64004 73.83234 20.18813 24.05179       30.33368 
1 1 1 27  12 4  o 33.33338 11.12134  -7.626521      5.473682  5.564743       9.302135  -14.61320      6.769783  43.32951 18.93695 23.33726 11.66744 19.99225       22.24269 
1 1 1 27  12 5  f 56.47760 12.79189  13.89601       4.949966  15.12483       6.502348  12.20246       7.633548  60.46501 17.17568 52.49019 18.96116 7.974815       25.58378 
1 1 1 27  12 6  o 61.57574 14.49087  20.99205       7.088824  8.104518       19.21828  23.02162       7.626610  48.38938 23.18784 74.76210 17.38578 -26.37272      28.98174 
1 1 1 28  0  0  o 50.61613 21.09745  -1.029004      5.921132  33.23345       22.68563  -3.533778      6.133748  79.38504 39.46382 21.84723 14.93372 -0.000000      0.000000 
1 1 1 28  0  1  o 34.88290 17.72455  -2.193246      6.187995  -16.44490      29.88664  -1.554924      6.325055  45.47273 31.54674 24.29307 16.16915 -0.000000      0.000000 
1 1 1 28  0  2  o 66.33878 20.29013  19.97243       7.251583  13.00651       24.36079  20.64970       7.595926  57.37388 35.57891 75.30368 19.51664 -0.000000      0.000000 
1 1 1 28  0  3  o 67.30219 21.14735  17.63246       7.474669  0.000000       0.000000  17.63246       7.474669  67.30219 21.14735 67.30219 21.14735 -0.000000      0.000000 
1 1 1 28  0  4  o 169.2007 16.89955  64.65215       12.74438  173.4828       30.96499  42.45734       13.98367  229.8399 23.05909 108.5615 24.71148 -0.000000      0.000000 
1 1 1 28  0  5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?        ?        ?        ?              ?        
1 1 1 28  0  6  o 36.33369 25.40547  -15.86145      20.44104  -15.86145      20.44104  0.000000       0.000000  36.33369 25.40547 36.33369 25.40547 -0.000000      0.000000 
1 1 1 28  0  7  o 69.73875 37.90332  26.43494       22.29549  26.43494       22.29549  0.000000       0.000000  69.73875 37.90332 69.73875 37.90332 -0.000000      0.000000 
1 1 1 28  0  8  o 221.7542 36.51411  183.3128       44.47918  0.000000       0.000000  183.3128       44.47918  221.7542 36.51411 221.7542 36.51411 -0.000000      0.000000 
1 1 1 28  0  9  o 142.4121 29.96928  74.73222       22.47101  0.000000       0.000000  74.73222       22.47101  142.4121 29.96928 142.4121 29.96928 -0.000000      0.000000 
1 1 1 28  0  10 o 46.93452 21.25371  4.922408       13.86943  11.30841       17.68453  -5.281962      22.35487  51.07977 31.03781 42.78928 29.04366 -0.000000      0.000000 
1 1 1 28  0  11 o 73.34219 23.64265  26.01827       11.59184  18.49926       15.20521  36.45261       17.91203  59.31109 31.59648 87.37328 35.17901 -0.000000      0.000000 
1 1 1 28  0  12 o 61.80128 25.00827  21.36829       15.14408  25.75887       18.67744  12.94221       25.87435  68.04276 35.35560 55.55982 35.37846 -0.000000      0.000000 
1 1 1 28  0  13 o 49.17773 20.88908  8.514537       12.81875  20.28546       16.18859  -11.27266      20.98920  60.59284 32.49819 37.76261 26.25419 -0.000000      0.000000 
1 1 1 28  0  14 o 63.23780 24.55997  23.89978       14.13936  28.95419       17.99606  15.74654       22.85637  71.54497 35.21938 54.93063 34.23980 -0.000000      0.000000 
1 1 1 28  0  15 o 37.34026 17.64484  -2.391425      11.18713  -12.14007      16.00164  6.929094       15.64633  31.38856 22.05984 43.29195 27.54498 -0.000000      0.000000 
1 1 1 28  0  16 o 43.82116 19.49613  5.688028       11.59873  17.02145       16.08360  -6.592864      16.74239  53.25493 30.88801 34.38739 23.79763 -0.000000      0.000000 
1 1 1 28  0  17 o 43.62267 18.79309  10.14080       9.147953  10.92047       11.51355  8.805870       15.06544  44.31934 25.94488 42.92601 27.19531 -0.000000      0.000000 
1 1 1 28  0  18 o 63.53712 32.42564  26.42143       15.53115  26.42143       15.53115  0.000000       0.000000  63.53712 32.42564 63.53712 32.42564 -0.000000      0.000000 
1 1 1 28  0  19 o 28.99472 21.06091  -26.02943      20.37274  0.000000       0.000000  -26.02943      20.37274  28.99472 21.06091 28.99472 21.06091 -0.000000      0.000000 
1 1 1 28  0  20 o 37.28313 17.85595  1.490641       9.132257  -3.613777      10.35146  19.41131       19.39571  26.89094 18.63412 47.67533 30.46488 -0.000000      0.000000 
1 1 1 28  1  0  o 136.2756 11.90991  59.79924       9.656697  62.19172       13.20686  57.05064       14.15572  139.7739 15.79891 132.7773 17.82634 6.996674       23.81982 
1 1 1 28  1  1  o 174.7348 12.28595  98.17987       12.81578  106.5813       18.65088  90.66463       17.63986  181.9685 17.13787 167.5011 17.60886 14.46742       24.57191 
1 1 1 28  1  2  o 78.75084 12.28329  20.99747       5.640818  17.06764       8.294135  24.37940       7.694241  70.94801 19.11650 86.55367 15.42972 -15.60565      24.56658 
1 1 1 28  1  3  o 66.69419 12.15415  13.22125       4.929066  22.72791       8.273564  7.990484       6.137077  82.66375 17.29099 50.72463 17.08553 31.93912       24.30830 
1 1 1 28  1  4  o 69.90836 19.95735  16.69174       8.756541  16.69174       8.756541  0.000000       0.000000  69.90836 19.95735 ?        ?        ?              ?        
1 1 1 28  1  5  o 58.81823 24.62690  6.370333       14.54221  0.000000       0.000000  6.370333       14.54221  ?        ?        58.81823 24.62690 ?              ?        
1 1 1 28  1  6  o 79.97013 21.67323  21.42721       12.72524  23.51800       28.57322  20.90992       14.21253  83.38932 34.68342 76.55094 25.99953 6.838379       43.34646 
1 1 1 28  1  7  o 106.0379 20.23091  41.41198       10.89446  43.40280       28.30150  41.06565       11.80408  99.83376 36.44096 112.2421 17.58450 -12.40832      40.46181 
1 1 1 28  1  8  o 74.26994 19.73682  19.49999       12.51813  -0.1927887E-02 25.39511  25.75966       14.38755  65.23208 29.68088 83.30780 26.02331 -18.07572      39.47363 
1 1 1 28  1  9  o 86.48943 22.32696  27.53570       13.68274  36.98461       26.88999  24.23443       15.89426  92.68804 35.18624 80.29080 27.49366 12.39724       44.65392 
1 1 1 28  1  10 o 54.92667 15.15054  8.037810       7.460601  0.8229659      12.56676  11.96477       9.271246  49.73888 21.86711 60.11447 20.97581 -10.37560      30.30107 
1 1 1 28  1  11 o 62.07216 16.73218  11.88160       8.791941  7.361426       12.37613  16.48685       12.49205  55.97512 23.01032 68.16920 24.29792 -12.19409      33.46436 
1 1 1 28  1  12 o 74.21653 16.09956  20.55054       7.868543  18.45118       11.73922  22.26317       10.60293  70.60257 23.63093 77.83049 21.87149 -7.227921      32.19912 
1 1 1 28  1  13 o 75.92431 17.55760  22.82893       9.475549  16.88290       14.29819  27.48537       12.65302  67.61974 25.66063 84.22887 23.97101 -16.60913      35.11520 
1 1 1 28  1  14 o 81.46612 17.34025  26.09988       9.864701  39.23896       14.36758  14.38202       13.56830  99.70772 24.31285 63.22451 24.73101 36.48320       34.68051 
1 1 1 28  1  15 o 51.91680 15.48215  6.378939       8.385178  10.31081       11.54972  1.996665       12.19330  56.06959 22.52852 47.76402 21.24272 8.305569       30.96429 
1 1 1 28  1  16 o 45.99996 14.56629  1.782353       8.191031  2.634544       12.42357  1.127057       10.89424  47.65446 21.30027 44.34547 19.87473 3.308987       29.13257 
1 1 1 28  1  17 o 36.31902 12.35140  -8.868372      7.793471  -6.389369      9.968661  -12.76552      12.49890  36.00630 17.09869 36.63175 17.82871 -0.6254539     24.70280 
1 1 1 28  1  18 f 41.52522 14.47016  -7.120700      9.220123  -7.952195      23.33184  -6.966822      10.03708  48.03391 23.58352 35.01653 16.77378 13.01738       28.94032 
1 1 1 28  1  19 o 56.16875 16.20210  11.33717       7.447669  29.75856       15.51777  5.823898       8.489318  68.97203 26.59459 43.36548 18.51378 25.60655       32.40421 
1 1 1 28  1  20 f 48.14896 15.89854  8.655424       10.31265  6.068196       12.07827  15.61538       19.81028  44.54435 20.34571 51.75358 24.43576 -7.209232      31.79709 
1 1 1 28  2  0  o 85.56863 19.26879  21.35415       6.973259  33.13141       26.90722  20.50620       7.219932  92.08192 35.13951 79.05534 15.82277 13.02658       38.53758 
1 1 1 28  2  1  o 115.0039 11.18706  41.46420       7.578413  46.27309       12.01453  38.28661       9.766378  120.0213 16.73795 109.9865 14.84731 10.03477       22.37413 
1 1 1 28  2  2  o 83.83047 12.09354  20.34057       5.754014  33.91563       10.25686  14.10636       6.950791  102.7385 16.69302 64.92245 17.50308 37.81605       24.18708 
1 1 1 28  2  3  o 43.04512 14.17143  -7.908157      8.780938  -1.607695      10.31935  -24.44081      16.71619  43.99810 19.55627 42.09213 20.51512 1.905972       28.34286 
1 1 1 28  2  4  o 53.32852 16.39655  2.257290       9.419538  4.374902       11.41361  -2.265535      16.68033  52.35388 21.86006 54.30317 24.44433 -1.949287      32.79310 
1 1 1 28  2  5  o 61.74955 18.97638  6.542678       11.52014  -23.40516      31.66014  11.11288       12.36796  61.60066 29.58286 61.89845 23.77532 -0.2977905     37.95275 
1 1 1 28  2  6  o 68.46580 21.25064  7.562324       14.50307  10.78860       30.52815  6.621935       16.48176  75.81639 33.67059 61.11521 25.93549 14.70118       42.50127 
1 1 1 28  2  7  f 150.4140 22.74214  98.54813       22.16325  41.37107       32.66745  147.3124       30.16860  96.60844 38.19279 204.2195 24.70084 -107.6111      45.48429 
1 1 1 28  2  8  o 64.86237 17.38424  12.25725       10.46404  -7.139420      18.71969  21.07249       12.61979  53.40541 24.72982 76.31934 24.43939 -22.91393      34.76849 
1 1 1 28  2  9  o 89.52648 19.04544  32.32510       11.86879  18.19439       19.52429  40.60777       14.94783  73.65730 29.39732 105.3957 24.22214 -31.73836      38.09087 
1 1 1 28  2  10 o 99.13256 17.65554  39.13495       10.75159  27.10246       18.87319  44.91597       13.08186  82.61351 29.81865 115.6516 18.91349 -33.03810      35.31107 
1 1 1 28  2  11 o 79.47016 17.76778  20.23239       8.639991  35.58693       16.93694  14.83110       10.04534  94.03339 28.01715 64.90693 21.85900 29.12646       35.53557 
1 1 1 28  2  12 o 67.93959 17.55993  16.98962       9.159060  12.76919       16.91845  18.73932       10.89343  64.79587 26.79734 71.08331 22.70037 -6.287445      35.11985 
1 1 1 28  2  13 o 75.52301 17.43687  20.69189       8.761455  30.25467       14.98513  15.72495       10.79972  85.77097 26.51991 65.27505 22.64669 20.49593       34.87375 
1 1 1 28  2  14 o 76.32477 17.45872  24.17126       9.093806  20.79761       15.87267  25.81972       11.09529  70.85426 27.00088 81.79528 22.14001 -10.94102      34.91743 
1 1 1 28  2  15 o 38.02112 12.50185  -3.327127      6.226007  -4.272939      11.76726  -2.959416      7.337126  41.81753 19.44744 34.22471 15.71565 7.592819       25.00369 
1 1 1 28  2  16 o 47.35466 14.74039  4.013270       7.950316  -0.9470752     14.32897  6.219497       9.556177  46.78120 21.65315 47.92813 20.00642 -1.146935      29.48077 
1 1 1 28  2  17 o 46.95588 15.63195  2.061046       8.908073  -21.92906      29.61856  4.446926       9.340541  49.43042 24.66525 44.48133 19.21087 4.949081       31.26391 
1 1 1 28  2  18 o 56.94865 15.89325  15.06791       7.966940  12.64034       14.58544  16.10020       9.511194  54.07690 23.67122 59.82040 21.21449 -5.743496      31.78649 
1 1 1 28  2  19 o 45.20419 13.28933  5.030529       6.441486  14.84471       9.535968  -3.205741      8.735807  55.90012 21.01468 34.50827 16.27294 21.39185       26.57866 
1 1 1 28  3  0  o 78.71933 12.91658  19.38129       5.667702  26.11211       10.11022  16.29666       6.844285  87.46529 19.78990 69.97337 16.60456 17.49192       25.83315 
1 1 1 28  3  1  o 84.18314 23.47171  22.40669       14.79532  34.71695       32.90958  19.28828       16.56361  93.18535 37.82142 75.18092 27.80691 18.00443       46.94341 
1 1 1 28  3  2  o 111.3802 17.07231  41.17527       10.79673  31.27947       13.43517  59.21799       18.14131  93.46712 23.93150 129.2934 24.35445 -35.82626      34.14463 
1 1 1 28  3  3  o 85.55245 18.21665  25.30367       10.74819  13.41263       14.46658  39.95514       16.05819  66.62717 25.68150 104.4777 25.84272 -37.85057      36.43330 
1 1 1 28  3  4  o 62.45391 19.37876  5.502491       12.77006  -25.86972      32.52428  11.22027       13.88510  61.53106 29.65947 63.37676 24.94916 -1.845703      38.75751 
1 1 1 28  3  5  o 111.8864 21.31616  27.41408       8.347617  87.92141       33.57131  23.42645       8.618297  140.3149 38.73431 83.45792 17.80920 56.85700       42.63231 
1 1 1 28  3  6  o 93.31333 14.48675  27.66270       8.084643  0.000000       0.000000  27.66270       8.084643  ?        ?        93.31333 14.48675 ?              ?        
1 1 1 28  3  7  o 74.13583 16.48792  21.40650       10.19700  -15.89965      22.43224  31.12291       11.44815  53.78241 25.57205 94.48923 20.82011 -40.70682      32.97585 
1 1 1 28  3  8  o 54.82872 17.61696  -2.276882      9.408757  10.31569       22.73329  -4.879757      10.33551  69.00186 29.88535 40.65557 18.66266 28.34629       35.23392 
1 1 1 28  3  9  o 67.76630 17.72051  13.97347       7.637009  18.54213       19.52752  13.14851       8.297915  73.55035 29.38471 61.98225 19.81425 11.56810       35.44102 
1 1 1 28  3  10 o 70.60876 17.49983  18.16982       8.547722  13.14357       18.87752  19.46612       9.586812  67.44609 28.13340 73.77144 20.82039 -6.325348      34.99967 
1 1 1 28  3  11 f 92.17770 17.76541  21.37724       7.492123  56.47791       21.04378  16.28227       8.017457  116.4106 30.02869 67.94485 18.99256 48.46570       35.53082 
1 1 1 28  3  12 o 54.08765 17.32042  -0.8662832     8.602057  15.98965       22.01559  -3.903264      9.344910  69.52993 29.75242 38.64536 17.74206 30.88457       34.64083 
1 1 1 28  3  13 o 48.23552 15.52717  1.236930       6.482019  4.782556       19.38536  0.7905976      6.877917  58.52679 26.34817 37.94424 16.43613 20.58256       31.05434 
1 1 1 28  3  14 o 80.73772 19.48653  30.21865       11.91954  21.11343       19.47259  35.67456       15.07342  70.06760 28.84021 91.40784 26.21339 -21.34025      38.97307 
1 1 1 28  3  15 o 63.76719 17.01171  15.63304       7.761024  17.66085       18.34401  15.19092       8.565390  64.80096 27.42275 62.73342 20.13916 2.067543       34.02341 
1 1 1 28  3  16 o 56.00977 16.27080  11.43193       6.788542  -7.488528      30.78174  12.39921       6.959906  54.99303 27.01808 57.02651 18.13778 -2.033485      32.54160 
1 1 1 28  3  17 f 47.48660 14.06156  6.970078       7.180150  -11.44551      16.58148  11.22006       7.965703  41.88367 20.41764 53.08952 19.33985 -11.20584      28.12312 
1 1 1 28  3  18 o 36.99680 12.65157  -4.069391      6.932014  -14.82985      17.46042  -2.055983      7.552751  40.22068 19.87235 33.77293 15.66327 6.447746       25.30313 
1 1 1 28  3  19 o 48.75392 14.43697  9.563363       5.883032  8.886132       18.03473  9.644009       6.223463  49.09097 23.22034 48.41687 17.16160 0.6740952      28.87394 
1 1 1 28  4  0  o 72.00628 15.65133  17.36601       7.602127  11.52501       10.25061  24.50532       11.33271  60.69786 21.96524 83.31470 22.30211 -22.61685      31.30265 
1 1 1 28  4  1  o 134.1865 14.32812  61.69941       10.83009  46.09503       15.50023  76.58356       15.13830  114.1283 23.49206 154.2448 16.41044 -40.11646      28.65623 
1 1 1 28  4  2  o 114.0303 21.78081  50.78395       14.54043  52.41256       26.27816  50.06527       17.45625  110.7491 35.24557 117.3114 25.60008 -6.562347      43.56161 
1 1 1 28  4  3  o 155.5375 18.42500  98.34048       14.49242  56.26926       24.55911  120.8177       17.95110  116.6880 33.45887 194.3871 15.44106 -77.69915      36.85000 
1 1 1 28  4  4  o 75.95589 18.49550  19.65930       8.323418  0.000000       0.000000  19.65930       8.323418  ?        ?        75.95589 18.49550 ?              ?        
1 1 1 28  4  5  o 65.15854 18.49540  14.45041       7.542817  0.000000       0.000000  14.45041       7.542817  ?        ?        65.15854 18.49540 ?              ?        
1 1 1 28  4  6  o 100.5857 19.48655  41.62188       11.94519  27.70365       25.97439  45.35501       13.45210  84.61532 33.85993 116.5561 19.29784 -31.94074      38.97309 
1 1 1 28  4  7  o 98.94166 21.08852  29.89888       10.59296  59.60024       26.98609  24.48880       11.51738  115.5570 35.56540 82.32635 22.67167 33.23062       42.17704 
1 1 1 28  4  8  f 57.71103 17.18933  5.580464       8.284713  13.50484       18.68990  3.642638       9.242338  68.18586 28.17956 47.23620 19.69277 20.94966       34.37867 
1 1 1 28  4  9  o 68.57001 18.48811  10.19453       6.412221  31.34155       22.71931  8.364207       6.683958  85.84388 32.40159 51.29614 17.81511 34.54774       36.97622 
1 1 1 28  4  10 o 79.20031 12.92323  29.42055       8.243938  -24.77943      19.67044  40.96909       9.079839  45.23402 22.09205 113.1666 13.41571 -67.93259      25.84647 
1 1 1 28  4  11 o 41.10049 13.75344  -2.899662      6.024184  -9.550736      17.51685  -2.007503      6.415508  48.66312 22.97696 33.53785 15.12243 15.12527       27.50688 
1 1 1 28  4  12 o 51.50922 16.46953  0.7560148      6.988950  13.46499       20.57944  -0.9008528     7.430572  65.85294 28.47800 37.16552 16.55250 28.68742       32.93906 
1 1 1 28  4  13 o 78.89314 15.90381  26.31613       6.994757  14.81641       21.66648  27.65414       7.390486  65.82007 28.83010 91.96622 13.43688 -26.14615      31.80761 
1 1 1 28  4  14 o 64.56615 15.55377  16.99304       6.527478  5.479329       20.73955  18.25897       6.876970  57.54985 26.42481 71.58246 16.41368 -14.03260      31.10755 
1 1 1 28  4  15 o 50.04942 17.18379  1.518009       6.679348  12.22982       33.64717  1.078574       6.814976  62.94493 30.29700 37.15391 16.22414 25.79102       34.36759 
1 1 1 28  4  16 o 40.63813 13.38355  -0.1274578     5.988283  0.2330800E-04  15.21441  -0.1508268     6.514067  46.81228 21.88438 34.46399 15.41270 12.34829       26.76710 
1 1 1 28  4  17 o 61.92385 15.44742  18.30216       7.009246  12.60348       18.60188  19.24515       7.566982  54.60001 25.05396 69.24769 18.07735 -14.64767      30.89485 
1 1 1 28  4  18 o 41.51206 13.55956  2.744665       5.344049  6.049596       16.62285  2.363712       5.643650  47.98386 22.57259 35.04026 15.03079 12.94361       27.11912 
1 1 1 28  5  0  o 149.3095 18.08295  83.80584       12.65659  71.97627       26.19673  87.40789       14.45566  132.8296 33.09710 165.7894 14.57924 -32.95982      36.16590 
1 1 1 28  5  1  o 84.03557 18.10142  16.11529       7.336299  47.09165       20.77086  11.70015       7.841720  108.6970 30.63551 59.37415 19.29019 49.32284       36.20284 
1 1 1 28  5  2  f 116.6937 18.21827  64.99160       12.28751  18.41627       27.29079  76.83401       13.76126  78.19227 33.28364 155.1952 14.82632 -77.00295      36.43653 
1 1 1 28  5  3  o 58.10904 19.44621  11.08962       7.949626  0.000000       0.000000  11.08962       7.949626  ?        ?        58.10904 19.44621 ?              ?        
1 1 1 28  5  4  o 35.38288 16.22280  -4.114066      7.777711  0.000000       0.000000  -4.114066      7.777711  ?        ?        35.38288 16.22280 ?              ?        
1 1 1 28  5  5  o 66.46774 22.20139  15.31742       10.36165  0.000000       0.000000  15.31742       10.36165  ?        ?        66.46774 22.20139 ?              ?        
1 1 1 28  5  6  o 59.62781 17.92297  5.272889       8.912732  16.22121       20.71914  2.786939       9.872887  71.96387 29.69968 47.29174 20.07139 24.67214       35.84594 
1 1 1 28  5  7  o 80.69807 18.02985  25.32617       9.338889  19.50057       19.75201  27.00340       10.59833  74.13074 29.57392 87.26541 20.63214 -13.13467      36.05970 
1 1 1 28  5  8  o 88.79662 17.07837  36.70413       8.784678  -9.070012      34.04517  39.96914       9.092581  65.76342 31.33457 111.8298 13.59513 -46.06638      34.15674 
1 1 1 28  5  9  o 54.34612 16.80373  5.556015       6.945671  0.8234261      23.71870  5.999911       7.264108  61.54202 28.25831 47.15022 18.19146 14.39180       33.60746 
1 1 1 28  5  10 o 63.31226 16.39672  13.37580       5.847393  4.289928       24.00560  13.94890       6.028988  62.84904 28.69737 63.77549 15.87042 -0.9264565     32.79344 
1 1 1 28  5  11 o 48.67525 15.11475  4.939404       5.382368  -16.15597      24.54712  6.004851       5.516616  52.94288 25.58094 44.40763 16.10709 8.535252       30.22950 
1 1 1 28  5  12 o 62.78898 17.29018  12.89183       6.674241  13.63546       24.11894  12.83017       6.945461  65.86223 29.54130 59.71573 17.97536 6.146496       34.58037 
1 1 1 28  5  13 o 66.99352 15.45284  19.91899       7.228770  -7.482491      25.05247  22.40759       7.549895  54.43661 26.18687 79.55042 16.41369 -25.11381      30.90568 
1 1 1 28  5  14 o 50.42183 17.31108  2.383631       5.447863  16.90822       34.75985  2.017866       5.516032  65.00185 31.15801 35.84182 15.09543 29.16003       34.62215 
1 1 1 28  5  15 o 46.87131 14.48909  5.833052       6.404829  -10.60961      21.14983  7.493202       6.720390  47.18043 23.01283 46.56218 17.61092 0.6182442      28.97818 
1 1 1 28  5  16 o 73.66071 18.02075  23.62381       7.586561  41.82758       22.89922  21.37939       8.040660  74.27459 30.98400 73.04683 18.41144 1.227760       36.04150 
1 1 1 28  5  17 o 47.12299 13.81435  8.351246       5.486008  -3.776243      19.65478  9.375889       5.713064  45.44985 22.17220 48.79612 16.48450 -3.346272      27.62871 
1 1 1 28  5  18 o 67.15093 16.35120  23.58801       7.124439  34.09413       24.16021  22.58743       7.455982  59.91856 27.86561 74.38330 17.11593 -14.46474      32.70241 
1 1 1 28  6  0  o 66.67519 19.00474  6.260235       7.181092  33.09092       24.15902  3.659911       7.521028  89.04647 33.45398 44.30390 18.04305 44.74257       38.00948 
1 1 1 28  6  1  o 58.69392 17.35667  8.421828       6.603045  -4.247911      27.23963  9.212787       6.806036  63.93906 29.68635 53.44878 17.99268 10.49027       34.71334 
1 1 1 28  6  2  o 45.46505 13.40960  3.135911       6.085985  -4.981653      11.55427  6.252871       7.159708  42.96967 19.72767 47.96043 18.16835 -4.990753      26.81921 
1 1 1 28  6  3  o 83.05883 15.39196  27.91257       7.232483  13.45674       17.83610  30.75726       7.912167  67.66043 27.69653 98.45723 13.43697 -30.79680      30.78392 
1 1 1 28  6  4  o 95.27385 17.38309  36.79083       8.880571  25.19424       22.03559  39.03954       9.703470  80.36050 31.49392 110.1872 14.72481 -29.82668      34.76618 
1 1 1 28  6  5  f 114.8946 17.21325  44.11376       10.98284  67.79817       19.54528  33.18441       13.27724  135.0734 25.11955 94.71570 23.54131 40.35774       34.42651 
1 1 1 28  6  6  o 78.45711 18.71234  24.03297       10.09093  20.45118       19.64396  25.31694       11.76134  74.32629 29.54291 82.58793 22.97438 -8.261642      37.42467 
1 1 1 28  6  7  o 70.86394 15.93623  20.18037       7.445568  3.259899       20.28740  22.81418       8.004100  60.03876 26.99851 81.68911 16.93914 -21.65035      31.87247 
1 1 1 28  6  8  o 51.09760 15.43540  5.459569       5.804633  1.077786       19.17781  5.901476       6.090305  56.99012 25.87752 45.20507 16.83330 11.78505       30.87080 
1 1 1 28  6  9  o 49.57713 16.23198  1.767702       5.804610  3.808669       23.91816  1.639973       5.983488  61.92689 28.41356 37.22737 15.70280 24.69952       32.46396 
1 1 1 28  6  10 o 77.62888 18.65970  19.03923       6.929294  37.19146       24.03647  17.39392       7.236517  85.23293 33.03334 70.02481 17.36478 15.20812       37.31939 
1 1 1 28  6  11 o 57.86202 18.16456  -1.781994      6.634808  39.18450       24.64802  -4.982276      6.889090  84.42484 33.23901 31.29920 14.66195 53.12564       36.32912 
1 1 1 28  6  12 o 54.93268 15.72104  9.954007       6.423929  0.8201020      21.49783  10.84956       6.731490  55.17884 25.86490 54.68652 17.87770 0.4923248      31.44209 
1 1 1 28  6  13 o 51.53210 17.57255  3.135862       5.185235  23.44820       35.10480  2.682814       5.242743  66.73029 31.80166 36.33390 14.96103 30.39640       35.14510 
1 1 1 28  6  14 o 44.03609 13.67396  4.262664       6.322857  -42.22031      25.02320  7.432876       6.534915  41.80523 21.10199 46.26694 17.39581 -4.461708      27.34791 
1 1 1 28  6  15 f 52.61523 16.09425  9.987930       7.495974  12.91532       20.99163  9.560083       8.025079  55.56599 25.88563 49.66449 19.13202 5.901501       32.18851 
1 1 1 28  6  16 o 34.70691 12.17581  -4.647773      5.856482  -33.83838      22.92981  -2.610671      6.057386  39.53404 19.98447 29.87978 13.91480 9.654257       24.35161 
1 1 1 28  6  17 o 60.47816 13.53147  20.47332       6.611303  -22.70905      29.80315  22.70829       6.780234  44.06970 22.33426 76.88661 15.28344 -32.81691      27.06294 
1 1 1 28  7  0  o 51.69035 15.19353  5.542280       7.188445  6.020805       8.427854  4.264716       13.77069  49.08921 19.40154 54.29148 23.38704 -5.202271      30.38706 
1 1 1 28  7  1  o 73.13518 17.60652  19.58364       9.013388  18.42279       11.39065  21.52793       14.74144  71.00214 23.25790 75.26822 26.43914 -4.266075      35.21304 
1 1 1 28  7  2  o 79.77277 18.57912  24.82502       10.35693  27.44725       14.12102  21.77221       15.23629  84.14557 25.69856 75.39996 26.83875 8.745605       37.15824 
1 1 1 28  7  3  o 44.50107 12.63941  4.273928       5.257803  -3.430156      10.07634  7.156337       6.163393  40.88682 18.63942 48.11533 17.07602 -7.228508      25.27881 
1 1 1 28  7  4  o 49.09095 14.86210  3.536396       7.588135  0.3780363      13.11546  5.125567       9.303325  49.41423 22.00060 48.76768 19.98753 0.6465492      29.72420 
1 1 1 28  7  5  o 72.21866 16.43353  20.59398       8.690723  9.644560       15.24375  25.86673       10.57828  60.29332 25.22658 84.14400 21.06807 -23.85068      32.86706 
1 1 1 28  7  6  o 92.21170 16.83010  25.50601       7.148014  46.53840       18.99005  22.03417       7.715456  104.3810 29.24850 80.04241 16.65936 24.33858       33.66020 
1 1 1 28  7  7  o 95.99638 16.95933  37.96735       10.12135  26.92498       16.91937  44.12108       12.63055  79.26608 28.27512 112.7267 18.73480 -33.46059      33.91866 
1 1 1 28  7  8  o 56.88946 15.00680  11.02046       5.423848  -2.091165      20.46128  12.01140       5.625074  54.94269 25.58232 58.83624 15.69590 -3.893547      30.01360 
1 1 1 28  7  9  o 54.47862 14.25679  10.74126       6.019679  -11.13898      18.84212  13.22837       6.352599  48.01293 22.99485 60.94431 16.86005 -12.93139      28.51358 
1 1 1 28  7  10 o 58.35038 13.68205  14.22155       6.920136  -34.09083      22.23934  19.40086       7.281629  43.16762 21.51345 73.53313 16.91052 -30.36551      27.36410 
1 1 1 28  7  11 o 67.16173 15.38001  21.25831       8.477284  -9.869187      22.54527  26.38395       9.148659  50.45544 24.41197 83.86801 18.71455 -33.41257      30.76002 
1 1 1 28  7  12 o 48.64108 15.95139  3.041577       6.683695  10.64167       23.07053  2.345257       6.983165  58.39752 27.18213 38.88463 16.70086 19.51289       31.90277 
1 1 1 28  7  13 o 54.41637 17.04466  4.228471       7.794992  32.55414       20.51359  -0.5518150     8.427110  71.27013 29.49383 37.56260 17.09373 33.70753       34.08932 
1 1 1 28  7  14 o 72.49108 16.60882  28.97448       8.915443  19.20503       23.48394  30.61962       9.636919  58.16473 27.19073 86.81744 19.08076 -28.65271      33.21764 
1 1 1 28  7  15 o 41.99425 14.73526  0.5009680      5.984935  -2.309481      34.28723  0.5892898      6.078249  50.55296 25.41168 33.43554 14.92510 17.11743       29.47053 
1 1 1 28  7  16 o 59.17408 15.58274  17.65555       6.499549  21.23694       28.17481  17.45425       6.679714  53.32598 26.12750 65.02217 16.98943 -11.69619      31.16548 
1 1 1 28  8  0  o 41.02264 12.62440  0.2874652E-01  5.866412  -3.315869      7.948268  4.030955       8.694592  36.00106 16.46701 46.04423 19.13999 -10.04316      25.24880 
1 1 1 28  8  1  o 58.84290 14.11598  4.378283       6.679608  -5.482945      8.016390  26.77443       12.08092  34.15593 15.94003 83.52988 23.30149 -49.37395      28.23197 
1 1 1 28  8  2  o 50.93566 13.75523  7.714159       5.989908  10.34053       7.554825  3.268508       9.829099  55.10837 18.95143 46.76295 19.94164 8.345413       27.51047 
1 1 1 28  8  3  o 44.42744 19.97665  -0.9337778     11.10414  -0.9337778     11.10414  0.000000       0.000000  44.42744 19.97665 ?        ?        ?              ?        
1 1 1 28  8  4  o 76.50024 15.55790  19.24069       7.922532  37.23352       13.20619  9.124456       9.902331  98.74885 22.81950 54.25163 21.15333 44.49722       31.11580 
1 1 1 28  8  5  o 47.26183 14.49886  3.094718       6.738206  4.843730       13.45423  2.509146       7.784893  52.56991 22.87965 41.95375 17.81542 10.61616       28.99772 
1 1 1 28  8  6  o 90.21021 15.70798  32.02631       8.052346  29.12147       15.38738  33.12181       9.449521  81.55257 27.04745 98.86785 15.98116 -17.31528      31.41596 
1 1 1 28  8  7  o 56.15602 15.58083  10.91682       7.339738  4.294682       15.91365  12.70616       8.272137  53.64466 24.03315 58.66738 19.83574 -5.022720      31.16166 
1 1 1 28  8  8  o 94.41774 18.24541  41.93945       11.27761  29.12354       18.84817  49.08634       14.07515  76.29042 29.33912 112.5451 21.69785 -36.25464      36.49083 
1 1 1 28  8  9  o 48.62954 15.86180  0.2411762      10.63970  1.691499       16.15790  -0.8690988     14.13735  50.53864 23.24928 46.72045 21.58375 3.818192       31.72361 
1 1 1 28  8  10 o 48.13252 14.33004  6.153990       5.555580  8.411860       14.32725  5.754416       6.027150  53.23720 23.37818 43.02784 16.57893 10.20936       28.66008 
1 1 1 28  8  11 o 55.83398 16.84894  11.29351       7.064933  6.393291       32.65662  11.53411       7.236302  57.41827 28.13178 54.24970 18.55128 3.168575       33.69787 
1 1 1 28  8  12 o 60.08951 17.55982  14.78334       7.974006  29.22077       22.04061  12.60903       8.553407  65.40756 28.84963 54.77146 20.02717 10.63610       35.11964 
1 1 1 28  8  13 o 36.09396 12.49834  -6.798271      7.443384  -20.25096      18.34219  -4.146144      8.144112  39.14957 19.51523 33.03835 15.62017 6.111221       24.99668 
1 1 1 28  8  14 o 46.19037 14.39450  7.564489       5.903065  -17.00255      31.45343  8.461390       6.009854  46.24154 23.37875 46.13920 16.80002 0.1023331      28.78900 
1 1 1 28  9  0  o 37.89581 12.30507  -1.097167      4.761814  -1.153227      5.200436  -0.8062645     11.84646  30.78572 13.76923 45.00591 20.39773 -14.22019      24.61014 
1 1 1 28  9  1  o 80.55617 36.67872  42.77612       38.86656  42.77612       38.86656  0.000000       0.000000  80.55617 36.67872 ?        ?        ?              ?        
1 1 1 28  9  2  f 79.09912 19.23749  23.20309       9.012963  23.20309       9.012963  0.000000       0.000000  79.09912 19.23749 ?        ?        ?              ?        
1 1 1 28  9  3  o 53.04672 13.76368  9.794827       5.658074  10.63559       7.007111  8.219481       9.591573  54.48850 18.25696 51.60494 20.60193 2.883556       27.52737 
1 1 1 28  9  4  o 92.25517 14.44961  33.00749       8.072824  22.43375       11.55064  43.10461       11.28731  73.55669 23.36295 110.9536 17.00993 -37.39694      28.89922 
1 1 1 28  9  5  o 47.95943 14.43354  5.400796       6.603321  5.545044       7.619922  4.965799       13.23239  45.17751 18.24706 50.74135 22.36856 -5.563847      28.86707 
1 1 1 28  9  6  o 98.31608 15.62979  38.80875       10.07645  17.70419       13.52441  65.14184       15.10710  64.01022 24.78681 132.6219 19.04668 -68.61171      31.25959 
1 1 1 28  9  7  o 42.45862 13.74639  -1.289482      7.295914  4.825597       12.82493  -4.215436      8.871308  49.15180 21.82640 35.76543 16.71709 13.38636       27.49278 
1 1 1 28  9  8  o 59.21915 16.94344  14.54057       10.12959  3.403615       15.42676  22.98184       13.43059  49.50531 22.75290 68.93300 25.11226 -19.42769      33.88688 
1 1 1 28  9  9  o 40.86396 20.22334  -19.31557      18.34862  -19.31557      18.34862  0.000000       0.000000  40.86396 20.22334 ?        ?        ?              ?        
1 1 1 28  9  10 o 38.41496 12.54750  -1.368070      5.949271  4.583469       11.32337  -3.637373      6.992095  45.40593 20.31237 31.42398 14.73658 13.98195       25.09500 
1 1 1 28  9  11 o 60.14490 16.07663  15.56566       6.538293  24.54373       17.16035  14.04098       7.071710  62.34052 26.46023 57.94928 18.26714 4.391235       32.15326 
1 1 1 28  9  12 o 62.07744 18.17793  19.26389       8.976493  41.57176       21.55941  14.58568       9.872964  69.26181 29.53499 54.89307 21.19984 14.36874       36.35587 
1 1 1 28  10 0  o 74.72808 26.55900  27.15741       14.91487  27.15741       14.91487  0.000000       0.000000  74.72808 26.55900 ?        ?        ?              ?        
1 1 1 28  10 1  o 37.45506 16.18829  1.668411       6.642417  1.668411       6.642417  0.000000       0.000000  37.45506 16.18829 ?        ?        ?              ?        
1 1 1 28  10 2  o 48.72588 12.23242  8.007747       4.671283  4.259201       6.448666  12.14633       6.775856  40.91712 16.69046 56.53463 17.88734 -15.61750      24.46484 
1 1 1 28  10 3  o 48.48565 13.34738  7.976765       5.476774  7.317719       7.052294  8.978202       8.693285  46.64085 17.94403 50.33044 19.76416 -3.689594      26.69477 
1 1 1 28  10 4  o 33.17524 11.05111  -4.879675      5.601595  -6.098951      7.444797  -3.288706      8.504190  30.89128 14.70068 35.45919 16.50450 -4.567917      22.10223 
1 1 1 28  10 5  o 40.13013 12.58407  1.256893       5.930634  -1.321455      7.719220  4.971440       9.265219  35.53598 16.24434 44.72428 19.22385 -9.188297      25.16813 
1 1 1 28  10 6  o 52.04352 14.63120  10.41131       7.132814  14.98307       9.693763  5.013621       10.53307  58.49693 21.33092 45.59010 20.03197 12.90683       29.26239 
1 1 1 28  10 7  f 81.38391 16.87470  31.31211       8.748271  38.11286       13.31101  26.14099       11.60713  89.18973 24.29558 73.57810 23.42535 15.61163       33.74940 
1 1 1 28  10 8  o 36.84612 12.25906  -5.030808      7.277044  3.015518       9.904107  -14.47108      10.72776  41.97289 18.87029 31.71936 15.65410 10.25353       24.51813 
1 1 1 28  10 9  o 57.47304 14.61844  14.76178       8.458678  -6.514816      13.86457  27.37663       10.67570  39.33671 19.05932 75.60937 22.17064 -36.27266      29.23688 
1 1 1 28  10 10 o 46.26131 14.38568  7.917295       7.379239  8.212538       13.39017  7.788518       8.843307  47.28323 21.52887 45.23939 19.08662 2.043842       28.77136 
1 1 1 28  11 0  o 47.69243 14.60526  6.992494       7.135436  10.29263       13.12417  5.607631       8.501771  51.51509 22.50445 43.86977 18.62269 7.645317       29.21052 
1 1 1 28  11 1  o 58.54876 15.39255  16.14735       7.323563  12.94304       12.94770  17.65480       8.880689  53.93507 22.94109 63.16244 20.52872 -9.227367      30.78509 
1 1 1 28  11 2  o 53.61849 15.30048  12.50111       7.308574  13.31122       13.08846  12.13406       8.810045  54.03936 23.02732 53.19762 20.15344 0.8417397      30.60096 
1 1 1 28  11 3  f 54.00367 13.46347  11.70129       5.212212  9.680281       6.451673  15.49913       8.844155  49.34546 17.47527 58.66187 20.48596 -9.316406      26.92693 
1 1 1 28  11 4  o 34.48258 10.95821  0.7972394      4.062628  0.5453339      4.626450  1.645904       8.491747  30.26590 13.28788 38.69927 17.42876 -8.433371      21.91642 
1 1 1 28  11 5  o 32.88916 10.82478  -2.199090      5.193683  0.2332760E-01  6.599925  -5.813770      8.417071  33.71805 15.25850 32.06026 15.35843 1.657787       21.64955 
1 1 1 28  11 6  o 32.38644 10.60021  -1.147337      4.614212  -0.5150901     5.579117  -2.515950      8.208477  30.80667 13.97648 33.96622 15.94100 -3.159542      21.20041 
1 1 1 28  11 7  o 53.69594 14.04671  12.07713       6.418096  4.629436       8.485600  22.03334       9.811121  40.96882 17.99116 66.42306 21.57679 -25.45424      28.09341 
1 1 1 29  0  0  o 37.84076 18.98128  -0.4504729     5.971467  -5.272805      30.91919  -0.2636321     6.086050  50.39254 34.19108 25.28897 16.49621 -0.000000      0.000000 
1 1 1 29  0  1  o 46.33558 32.15533  -15.66056      31.11209  -15.66056      31.11209  0.000000       0.000000  46.33558 32.15533 46.33558 32.15533 -0.000000      0.000000 
1 1 1 29  0  2  o 51.97066 32.18064  10.32015       19.85483  10.32015       19.85483  0.000000       0.000000  51.97066 32.18064 51.97066 32.18064 -0.000000      0.000000 
1 1 1 29  0  3  o 38.41505 26.78429  -15.32253      22.27575  -15.32253      22.27575  0.000000       0.000000  38.41505 26.78429 38.41505 26.78429 -0.000000      0.000000 
1 1 1 29  0  4  o 67.37865 26.21845  19.85737       10.07171  0.000000       0.000000  19.85737       10.07171  67.37865 26.21845 67.37865 26.21845 -0.000000      0.000000 
1 1 1 29  0  5  o 64.13361 31.49116  20.76054       14.37271  0.000000       0.000000  20.76054       14.37271  64.13361 31.49116 64.13361 31.49116 -0.000000      0.000000 
1 1 1 29  0  6  o 191.6838 30.99000  132.4653       32.74157  0.000000       0.000000  132.4653       32.74157  191.6838 30.99000 191.6838 30.99000 -0.000000      0.000000 
1 1 1 29  0  7  o 213.0556 31.85490  172.8501       34.20359  121.1717       42.16981  272.2207       58.47583  160.3651 50.12643 265.7462 39.32278 -0.000000      0.000000 
1 1 1 29  0  8  o 44.56535 20.14860  4.328150       11.96432  0.000000       15.99474  9.826155       18.02721  39.55718 26.12432 49.57351 30.68199 -0.000000      0.000000 
1 1 1 29  0  9  o 130.9766 23.69325  63.23491       15.63632  47.56784       19.19086  94.17744       26.96985  104.5517 34.53848 157.4015 32.44341 -0.000000      0.000000 
1 1 1 29  0  10 o 57.84741 22.21645  17.82284       10.95913  21.19108       15.51865  14.47199       15.47853  62.70299 32.32055 52.99183 30.49041 -0.000000      0.000000 
1 1 1 29  0  11 o 79.65929 25.27195  35.39264       14.99411  46.85874       19.62929  19.32988       23.23308  100.4801 35.81402 58.83846 35.66569 -0.000000      0.000000 
1 1 1 29  0  12 o 57.09990 23.86061  18.32977       14.78602  24.59674       18.85018  8.307121       23.83845  64.37476 34.89486 49.82504 32.55249 -0.000000      0.000000 
1 1 1 29  0  13 o 141.6944 27.28415  91.30207       19.44934  93.18430       24.35574  87.98928       32.31189  155.9201 29.08804 127.4687 46.16911 -0.000000      0.000000 
1 1 1 29  0  14 o 65.62065 25.47706  28.58665       14.55702  30.52479       19.28951  26.02261       22.18663  69.45330 35.97383 61.78800 36.08609 -0.000000      0.000000 
1 1 1 29  0  15 o 49.79196 22.53916  -4.451329      12.13676  -16.62694      13.59980  43.17939       26.89867  26.02392 18.65065 73.56000 41.03910 -0.000000      0.000000 
1 1 1 29  0  16 o 31.39184 15.52448  -7.627657      10.81349  -8.964917      15.29362  -6.290757      15.29156  30.74943 21.60164 32.03424 22.30263 -0.000000      0.000000 
1 1 1 29  0  17 o 46.81065 19.87288  13.32490       10.79740  3.834863       15.74084  21.75832       14.83871  37.58456 25.16927 56.03674 30.76089 -0.000000      0.000000 
1 1 1 29  0  18 f 34.03075 23.12188  1.264346       14.24076  1.264346       14.24076  0.000000       0.000000  34.03075 23.12188 34.03075 23.12188 -0.000000      0.000000 
1 1 1 29  1  0  o 77.60462 19.64630  15.77460       6.810955  14.79367       7.025740  31.08610       27.75758  66.26720 17.47676 88.94204 35.19192 -22.67484      39.29259 
1 1 1 29  1  1  o 77.78872 32.56452  18.30146       25.42153  18.30146       25.42153  0.000000       0.000000  77.78872 32.56452 ?        ?        ?              ?        
1 1 1 29  1  2  o 92.19823 24.28975  35.12911       18.25025  27.45934       28.77780  40.28895       23.60393  85.91265 35.17580 98.48380 33.50568 -12.57115      48.57949 
1 1 1 29  1  3  o 72.25423 21.82896  10.54559       16.62563  23.70261       26.00033  1.444729       21.62426  81.99274 33.48742 62.51571 28.01084 19.47704       43.65792 
1 1 1 29  1  4  o 100.7883 15.83244  39.20821       9.361180  23.55165       15.69825  47.84790       11.66144  79.73132 27.32351 121.8454 16.00283 -42.11404      31.66488 
1 1 1 29  1  5  o 120.8540 18.05406  49.43789       12.91288  81.18915       21.15043  30.57005       16.30421  152.4837 23.19260 89.22421 27.67488 63.25948       36.10812 
1 1 1 29  1  6  o 47.28835 15.22752  -6.152923      10.05039  -22.48304      16.64629  3.214574       12.60766  42.29188 20.58165 52.28482 22.44785 -9.992939      30.45505 
1 1 1 29  1  7  o 147.2242 18.57547  91.08227       14.89696  42.25642       23.23609  125.1563       19.41107  98.70906 33.24522 195.7392 16.58156 -97.03017      37.15095 
1 1 1 29  1  8  o 178.0165 17.44848  115.2773       18.51499  112.6610       26.97158  117.6088       25.46189  174.5936 25.83044 181.4393 23.46459 -6.845642      34.89697 
1 1 1 29  1  9  o 98.68011 17.00508  34.42599       9.894958  49.74876       16.09771  25.12069       12.54471  115.8006 24.03092 81.55962 24.06669 34.24098       34.01015 
1 1 1 29  1  10 o 109.1654 19.06385  41.57442       10.18956  59.29208       24.02456  37.68816       11.25171  114.2355 33.19104 104.0953 18.76369 10.14016       38.12769 
1 1 1 29  1  11 o 50.15226 15.25448  3.287317       8.340939  7.557198       12.14068  -0.5297225     11.47886  54.74211 22.67486 45.56241 20.41194 9.179695       30.50895 
1 1 1 29  1  12 o 49.46255 14.34760  4.743301       7.011935  -0.5851969     9.522636  11.05422       10.36337  41.69375 18.64128 57.23135 21.81553 -15.53760      28.69520 
1 1 1 29  1  13 o 67.49600 17.21357  17.82708       9.224257  25.35690       13.35109  10.95013       12.75917  77.37891 25.17184 57.61310 23.48630 19.76582       34.42714 
1 1 1 29  1  14 o 57.84984 16.28796  12.24310       8.411869  10.70515       11.25466  14.18960       12.66160  55.41195 22.24785 60.28772 23.79546 -4.875771      32.57592 
1 1 1 29  1  15 o 38.21274 12.69656  -5.409211      7.583626  -18.30391      13.62746  0.3756011      9.127547  36.12360 17.79227 40.30188 18.11756 -4.178276      25.39312 
1 1 1 29  1  16 o 90.17844 17.21017  35.52753       9.480073  52.17780       15.55741  25.69331       11.95630  106.5941 24.86037 73.76277 23.80592 32.83133       34.42034 
1 1 1 29  1  17 o 42.47716 13.69673  2.062494       7.763408  -0.8670059     11.23483  4.739676       10.74011  40.40099 18.85985 44.55333 19.86726 -4.152332      27.39347 
1 1 1 29  1  18 o 47.83937 14.38771  8.092217       6.656827  15.33072       12.16133  4.995597       7.954279  54.34110 22.61662 41.33764 17.79083 13.00346       28.77542 
1 1 1 29  2  0  o 76.06893 22.31088  17.06031       17.60225  -28.99693      41.23572  27.32271       19.46477  67.50366 32.74493 84.63420 30.31289 -17.13054      44.62176 
1 1 1 29  2  1  o 111.6408 17.86588  39.74133       9.980909  34.94310       11.22193  57.90693       21.83492  101.4977 19.18999 121.7839 30.14137 -20.28616      35.73175 
1 1 1 29  2  2  o 114.8286 20.64932  63.21186       16.62416  10.99234       36.57071  76.81298       18.66398  78.74711 35.74824 150.9101 20.67948 -72.16299      41.29864 
1 1 1 29  2  3  o 92.30109 17.38848  28.48960       9.246620  0.000000       0.000000  28.48960       9.246620  ?        ?        92.30109 17.38848 ?              ?        
1 1 1 29  2  4  o 54.37075 16.41743  5.572581       8.122123  -14.31465      22.70064  8.492215       8.697916  54.78662 25.95468 53.95488 20.11175 0.8317413      32.83486 
1 1 1 29  2  5  o 143.9932 21.54355  81.69704       17.14370  79.58168       30.25755  82.69721       20.80550  133.7428 36.71258 154.2436 22.55406 -20.50076      43.08711 
1 1 1 29  2  6  o 60.28874 17.52883  -0.1011872     7.565149  28.85459       20.42106  -4.707180      8.144649  84.89766 30.95978 35.67982 16.44786 49.21784       35.05767 
1 1 1 29  2  7  o 52.27249 14.81612  -4.732721      7.704039  20.15279       13.75079  -16.11781      9.300848  73.95822 25.56015 30.58676 14.99160 43.37146       29.63224 
1 1 1 29  2  8  o 66.52972 13.58873  15.13474       8.061860  -15.04006      14.45340  28.76273       9.713237  41.64858 19.99765 91.41086 18.40402 -49.76228      27.17745 
1 1 1 29  2  9  o 90.93022 16.61728  34.43224       9.962952  16.69351       17.93886  42.34423       11.98055  69.60179 28.03749 112.2587 17.84475 -42.65686      33.23456 
1 1 1 29  2  10 o 89.51311 16.54221  34.08461       10.36427  12.71371       18.18412  44.36761       12.61365  65.12512 27.41724 113.9011 18.51683 -48.77596      33.08441 
1 1 1 29  2  11 o 75.62433 16.50274  19.89287       8.388862  33.77320       13.76887  11.69885       10.57906  92.54149 24.49479 58.70717 22.12164 33.83432       33.00548 
1 1 1 29  2  12 o 57.87449 16.80645  10.37445       8.932691  9.176157       16.27337  10.89121       10.68659  58.82860 25.38227 56.92038 22.03561 1.908222       33.61291 
1 1 1 29  2  13 o 64.31476 17.54559  13.22001       8.969101  27.89822       16.56867  7.135874       10.66720  77.47276 27.94262 51.15675 21.22735 26.31600       35.09118 
1 1 1 29  2  14 o 58.87002 15.66311  13.25924       8.272507  3.028177       13.28323  19.74158       10.57327  48.78686 21.89994 68.95319 22.39920 -20.16633      31.32621 
1 1 1 29  2  15 o 50.81282 15.57057  7.309827       8.303379  9.764487       14.54042  6.121998       10.11482  54.12336 23.66457 47.50228 20.24249 6.621078       31.14113 
1 1 1 29  2  16 o 53.51508 16.11820  10.59993       8.764188  17.26640       14.49127  6.755245       11.00497  59.32703 24.68971 47.70314 20.72690 11.62390       32.23641 
1 1 1 29  2  17 o 63.26215 14.97805  16.56073       6.803289  29.11895       11.31475  9.449628       8.514314  77.91711 22.81807 48.60719 19.40886 29.30992       29.95610 
1 1 1 29  2  18 o 55.35081 15.37652  16.27002       7.801665  10.00448       16.34850  18.11761       8.877742  49.14858 22.87869 61.55305 20.55029 -12.40447      30.75303 
1 1 1 29  3  0  o 94.58049 13.95017  33.50507       8.026282  14.02518       12.12285  48.70841       10.70979  65.41399 23.85409 123.7470 14.47105 -58.33301      27.90033 
1 1 1 29  3  1  o 114.4993 14.88002  41.86255       10.18949  0.000000       0.000000  41.86255       10.18949  ?        ?        114.4993 14.88002 ?              ?        
1 1 1 29  3  2  o 60.82639 18.42916  12.48443       7.283188  0.000000       0.000000  12.48443       7.283188  ?        ?        60.82639 18.42916 ?              ?        
1 1 1 29  3  3  o 58.40771 19.96791  11.16373       8.383652  0.000000       0.000000  11.16373       8.383652  ?        ?        58.40771 19.96791 ?              ?        
1 1 1 29  3  4  o 41.36220 12.87443  -0.4038096     6.119205  -4.954419      10.43548  1.980865       7.554267  40.79072 18.73503 41.93367 17.66359 -1.142948      25.74886 
1 1 1 29  3  5  o 70.19738 16.97212  14.72361       8.208856  27.07856       14.81916  9.254348       9.859778  84.27430 26.42475 56.12046 21.30597 28.15384       33.94424 
1 1 1 29  3  6  o 51.31907 15.33900  1.732813       8.257352  11.08056       12.91053  -4.738032      10.74166  61.20989 24.06993 41.42825 19.02047 19.78164       30.67800 
1 1 1 29  3  7  o 111.0682 17.48328  52.66574       11.08697  29.63270       20.71470  61.91277       13.12515  84.44492 31.12267 137.6915 15.93862 -53.24661      34.96656 
1 1 1 29  3  8  o 50.05634 15.70380  2.387134       8.005657  -5.075655      18.75974  4.048818       8.852180  53.37768 24.73083 46.73500 19.36036 6.642681       31.40760 
1 1 1 29  3  9  o 69.44823 17.80762  6.764817       7.950209  41.65085       19.90032  0.1395521      8.672333  97.53233 30.62816 41.36414 18.17585 56.16819       35.61525 
1 1 1 29  3  10 o 73.74268 17.74595  20.69519       8.460155  21.01596       18.95242  20.61536       9.454389  72.60088 28.96740 74.88447 20.50768 -2.283585      35.49191 
1 1 1 29  3  11 o 73.56262 16.42746  23.55273       8.811469  5.743830       19.74426  27.98177       9.846390  59.18084 26.62162 87.94440 19.25449 -28.76355      32.85492 
1 1 1 29  3  12 o 56.72401 16.73644  9.739432       8.065021  5.797799       20.47319  10.46346       8.774528  58.58192 26.65303 54.86610 20.24969 3.715828       33.47288 
1 1 1 29  3  13 o 62.05664 16.20243  15.21331       7.735000  14.87159       13.66385  15.37446       9.383241  61.46340 24.57150 62.64988 21.12621 -1.186478      32.40486 
1 1 1 29  3  14 o 46.64398 15.10579  2.201921       7.837939  0.6558458      18.53846  2.538444       8.648989  51.26413 24.02633 42.02383 18.31598 9.240292       30.21158 
1 1 1 29  3  15 o 45.18778 14.95287  0.4128763E-01  8.649291  3.704327       17.82950  -1.086045      9.891095  50.80758 23.73158 39.56799 18.19794 11.23959       29.90574 
1 1 1 29  3  16 o 66.32780 19.25573  17.92774       7.972675  55.67950       30.50247  15.15948       8.259815  73.29411 33.01839 59.36149 19.82218 13.93261       38.51146 
1 1 1 29  3  17 o 42.55439 14.42990  -1.957534      6.092125  18.99396       18.13895  -4.621370      6.467826  56.22456 25.38297 28.88422 13.73293 27.34034       28.85981 
1 1 1 29  4  0  o 84.69902 14.82697  27.84191       7.633912  15.38675       14.17605  32.92900       9.059727  68.03088 25.61305 101.3672 14.94416 -33.33629      29.65394 
1 1 1 29  4  1  o 80.71858 17.86294  22.16043       8.395119  0.000000       0.000000  22.16043       8.395119  ?        ?        80.71858 17.86294 ?              ?        
1 1 1 29  4  2  o 96.05829 20.69240  32.31029       11.53655  0.000000       0.000000  32.31029       11.53655  ?        ?        96.05829 20.69240 ?              ?        
1 1 1 29  4  3  o 69.88275 19.05385  15.44248       8.364516  9.108810       29.10868  16.01254       8.732830  72.04117 32.37310 67.72433 20.10423 4.316833       38.10771 
1 1 1 29  4  4  o 151.1133 21.67667  92.02880       19.65311  51.45771       26.74062  139.6857       28.98184  105.6325 35.66386 196.5941 24.64957 -90.96156      43.35334 
1 1 1 29  4  5  o 50.26036 14.62802  5.807875       6.257566  -3.191206      15.47461  7.567070       6.841915  50.65298 23.09443 49.86774 17.96004 0.7852478      29.25603 
1 1 1 29  4  6  o 76.73048 17.47234  22.09198       8.206973  18.65115       19.63466  22.82039       9.033995  72.70013 29.31619 80.76082 19.01821 -8.060684      34.94469 
1 1 1 29  4  7  o 81.94913 19.24288  19.90474       9.503253  44.98653       20.86494  13.33965       10.67477  101.6291 31.27177 62.26917 22.43279 39.35993       38.48576 
1 1 1 29  4  8  o 45.95779 14.51439  1.415244       6.835272  -6.706975      16.63814  3.064381       7.497144  49.17299 22.95361 42.74258 17.77083 6.430412       29.02879 
1 1 1 29  4  9  o 96.76896 18.12820  41.18748       10.50255  27.71873       23.53060  44.53818       11.73645  78.74147 31.97339 114.7964 17.09473 -36.05498      36.25641 
1 1 1 29  4  10 o 60.46072 17.24714  11.50391       7.500331  8.433636       22.90751  11.87258       7.937871  63.09249 28.50045 57.82896 19.43143 5.263535       34.49429 
1 1 1 29  4  11 o 44.30986 14.18570  1.814283       6.150959  -9.757979      18.35952  3.277429       6.528239  48.09359 22.94161 40.52613 16.69189 7.567459       28.37140 
1 1 1 29  4  12 o 69.81836 18.25366  18.98595       8.228105  24.92384       23.10155  18.12324       8.805567  71.07279 30.44671 68.56393 20.14405 2.508858       36.50732 
1 1 1 29  4  13 o 65.61202 16.32511  19.43892       8.000619  3.092751       23.70578  21.54015       8.499300  56.20110 26.59531 75.02295 18.94008 -18.82185      32.65023 
1 1 1 29  4  14 o 47.23330 15.11908  3.394030       9.079455  -10.23104      18.95722  7.449801       10.34289  45.44035 22.07906 49.02625 20.66063 -3.585903      30.23816 
1 1 1 29  4  15 o 46.22028 15.03154  2.702014       9.707623  -30.56677      25.02532  8.594897       10.53234  43.14558 21.69114 49.29498 20.81545 -6.149399      30.06307 
1 1 1 29  4  16 o 44.68365 14.50985  4.233523       6.468924  7.186668       18.90100  3.841703       6.884706  50.11063 23.72318 39.25668 16.71389 10.85395       29.01970 
1 1 1 29  4  17 o 45.54101 14.37978  6.103721       4.863245  12.54358       21.27441  5.748644       4.995520  51.00208 24.42844 40.07994 15.17772 10.92214       28.75955 
1 1 1 29  5  0  o 71.05464 14.09430  19.64990       6.864646  6.198459       12.58967  25.34120       8.189093  55.07726 22.97466 87.03202 16.33286 -31.95477      28.18860 
1 1 1 29  5  1  o 69.75014 14.62238  20.31869       7.318403  -9.564130      19.61651  25.15038       7.887895  52.51767 24.64613 86.98260 15.74245 -34.46493      29.24476 
1 1 1 29  5  2  o 68.05138 17.61948  11.26204       6.387016  27.64536       19.65611  9.328011       6.753492  82.67932 30.34035 53.42343 17.92340 29.25589       35.23896 
1 1 1 29  5  3  o 74.92388 15.39105  21.41776       9.852532  -11.28991      17.83856  35.77510       11.81877  48.97868 23.14463 100.8691 20.29441 -51.89040      30.78209 
1 1 1 29  5  4  o 138.5201 19.14721  74.86945       15.39029  56.20723       21.97946  92.82121       21.55702  115.2770 31.14411 161.7632 22.28244 -46.48615      38.29442 
1 1 1 29  5  5  o 69.46833 18.37628  14.61033       9.278806  27.24783       18.21965  10.18486       10.78174  81.36002 29.30751 57.57664 22.17702 23.78339       36.75256 
1 1 1 29  5  6  o 52.51877 16.90196  -1.195626      6.878390  16.53033       21.88794  -3.137994      7.245455  70.48909 29.89924 34.54845 15.77152 35.94064       33.80392 
1 1 1 29  5  7  o 45.47970 14.88629  0.3086254      5.825071  -2.636209      19.62024  0.5932869      6.100117  54.92583 25.39289 36.03357 15.54374 18.89226       29.77258 
1 1 1 29  5  8  o 52.81103 16.15685  4.388687       6.201112  12.60453       18.95691  3.404206       6.562134  64.41697 27.58761 41.20508 16.82557 23.21189       32.31371 
1 1 1 29  5  9  o 63.37841 18.39865  4.232878       5.802720  41.56863       23.77785  1.868540       5.983633  89.39041 33.26615 37.36640 15.72907 52.02401       36.79729 
1 1 1 29  5  10 o 67.69524 18.58416  11.18445       7.013689  38.38374       22.44919  8.242373       7.383278  85.27098 32.20282 50.11951 18.55971 35.15147       37.16833 
1 1 1 29  5  11 o 55.63312 16.12609  10.32580       6.942073  -4.402487      24.79255  11.57879       7.231340  55.11766 26.39212 56.14859 18.53802 -1.030930      32.25217 
1 1 1 29  5  12 o 64.93503 15.02652  19.12416       6.862010  -4.198260      23.37249  21.32412       7.178357  52.81767 25.37897 77.05239 16.09634 -24.23473      30.05303 
1 1 1 29  5  13 o 59.68027 18.54066  9.376151       9.096933  37.41702       24.34944  4.827412       9.807060  73.80694 31.42845 45.55360 19.67935 28.25334       37.08132 
1 1 1 29  5  14 o 44.87386 15.67332  0.3346703      6.503766  2.185348       33.62163  0.2627277      6.628973  54.90290 27.20751 34.84483 15.56804 20.05806       31.34665 
1 1 1 29  5  15 o 43.71519 15.43893  -5.882751      6.219638  27.78021       23.46329  -8.426923      6.450391  61.26949 28.12305 26.16089 12.74899 35.10860       30.87787 
1 1 1 29  5  16 o 59.16005 17.40674  14.84541       6.633705  47.32738       30.81945  13.26741       6.792930  62.63253 29.83462 55.68757 17.94084 6.944958       34.81347 
1 1 1 29  6  0  o 102.3421 15.81092  45.24620       9.211951  21.50241       17.51243  54.32946       10.83160  74.70140 28.38659 129.9827 13.93352 -55.28131      31.62185 
1 1 1 29  6  1  f 58.10947 16.07879  9.488972       6.739927  11.51744       16.06314  9.055542       7.425167  63.22147 26.12586 52.99748 18.74967 10.22399       32.15759 
1 1 1 29  6  2  o 55.51488 15.23792  8.272920       8.084116  -6.278170      14.41593  14.94788       9.763811  46.36302 21.54928 64.66673 21.55006 -18.30371      30.47584 
1 1 1 29  6  3  o 103.8938 15.47314  43.36269       11.65997  4.329113       17.27540  76.02310       15.80228  57.57635 25.46090 150.2113 17.59020 -92.63495      30.94628 
1 1 1 29  6  4  o 40.91005 13.53767  -6.139860      7.866294  -8.109125      13.57792  -5.144970      9.650915  43.55618 20.46110 38.26393 17.73183 5.292244       27.07535 
1 1 1 29  6  5  f 81.10555 15.23167  29.32073       8.276415  4.924408       19.45216  34.71341       9.145514  59.37397 26.58755 102.8371 14.87003 -43.46315      30.46335 
1 1 1 29  6  6  o 77.78114 19.61981  22.43479       10.25998  35.27565       20.78142  18.29602       11.79815  86.61304 31.28557 68.94925 23.68461 17.66379       39.23962 
1 1 1 29  6  7  o 70.87234 16.57151  20.93237       7.829389  6.849182       22.27617  22.91728       8.362949  61.48130 27.90638 80.26337 17.87999 -18.78207      33.14302 
1 1 1 29  6  8  o 87.34810 18.95578  23.29164       7.122346  52.14202       24.33826  20.58954       7.448418  98.31062 34.00349 76.38559 16.76449 21.92503       37.91155 
1 1 1 29  6  9  o 45.58578 15.40278  -3.488783      6.566970  8.652798       20.81394  -4.831038      6.920447  59.78310 27.07142 31.38846 14.70106 28.39464       30.80556 
1 1 1 29  6  10 o 46.89856 15.22462  3.214656       6.571021  -12.79575      25.06112  4.396609       6.809252  51.60293 25.14367 42.19420 17.17417 9.408730       30.44924 
1 1 1 29  6  11 o 49.40023 15.06713  6.897087       6.302081  -5.148567      21.93195  7.981189       6.579564  50.90444 24.49123 47.89603 17.55715 3.008411       30.13427 
1 1 1 29  6  12 o 51.66614 16.50247  6.092733       6.388925  18.40124       24.45358  5.190993       6.618819  61.06533 28.27251 42.26694 17.02913 18.79839       33.00494 
1 1 1 29  6  13 o 65.40871 17.90701  17.89540       6.863233  40.26010       35.51986  17.02803       6.995055  65.03162 31.25788 65.78579 17.48110 -0.7541733     35.81402 
1 1 1 29  6  14 o 68.71582 18.21507  19.87401       7.147851  48.61947       24.59440  17.22201       7.470301  73.26558 31.40134 64.16607 18.46918 9.099510       36.43014 
1 1 1 29  6  15 o 58.19935 16.19952  18.78724       8.232806  7.078000       33.57804  19.53617       8.492011  50.96702 25.55429 65.43168 19.91672 -14.46466      32.39904 
1 1 1 29  7  0  o 64.54117 16.88598  14.82413       9.289146  21.55107       12.16017  5.398308       14.39429  74.31841 24.01040 54.76394 23.74966 19.55447       33.77196 
1 1 1 29  7  1  o 50.87146 22.44295  2.538452       13.34543  2.538452       13.34543  0.000000       0.000000  50.87146 22.44295 ?        ?        ?              ?        
1 1 1 29  7  2  o 58.19195 23.80703  10.08323       13.16888  10.08323       13.16888  0.000000       0.000000  58.19195 23.80703 ?        ?        ?              ?        
1 1 1 29  7  3  o 92.50108 17.26676  33.27329       9.505297  38.07724       15.30917  30.25954       12.12568  96.37674 25.97306 88.62541 22.75884 7.751328       34.53353 
1 1 1 29  7  4  o 51.45957 14.16082  8.235726       5.954335  1.912124       13.08412  9.887394       6.686882  49.46006 22.00064 53.45908 17.83498 -3.999023      28.32163 
1 1 1 29  7  5  f 56.48199 16.03719  8.405094       6.188143  16.00425       16.76329  7.206175       6.658425  65.20965 26.79011 47.75432 17.63679 17.45533       32.07439 
1 1 1 29  7  6  o 91.08273 14.56904  44.89254       9.157546  -9.548389      25.01885  53.31461       9.840425  54.32301 26.14154 127.8425 12.87041 -73.51944      29.13808 
1 1 1 29  7  7  o 71.52068 15.85908  21.44006       7.057613  15.58698       17.85685  22.52363       7.683170  63.50642 26.97515 79.53493 16.68480 -16.02851      31.71816 
1 1 1 29  7  8  o 45.96071 14.36769  4.093448       6.212571  -8.296431      18.92936  5.589110       6.576869  48.03311 23.01600 43.88831 17.20423 4.144798       28.73537 
1 1 1 29  7  9  o 59.23932 16.45238  12.82920       6.824856  15.34423       19.78657  12.48957       7.271076  61.25855 27.16097 57.22009 18.57431 4.038464       32.90476 
1 1 1 29  7  10 o 64.58363 17.58717  15.35485       6.813648  30.09196       23.01582  13.93921       7.133403  69.37891 30.05957 59.78835 18.26625 9.590561       35.17434 
1 1 1 29  7  11 o 48.40226 16.09825  1.943012       6.436756  21.92331       22.91499  0.2314552      6.706786  61.72659 28.12777 35.07793 15.66660 26.64866       32.19649 
1 1 1 29  7  12 o 54.64559 16.33454  13.17360       8.194947  2.256712       28.37261  14.16723       8.559770  52.25597 25.72544 57.03522 20.13631 -4.779247      32.66908 
1 1 1 29  7  13 o 53.78326 15.76289  13.93654       7.925797  -13.59042      34.69318  15.45231       8.141090  48.73552 24.62946 58.83100 19.67903 -10.09548      31.52578 
1 1 1 29  7  14 o 45.97546 15.22594  6.361596       7.509732  -2.378313      33.84803  6.814088       7.701680  48.65427 24.55719 43.29666 18.00727 5.357609       30.45189 
1 1 1 29  8  0  o 31.22341 14.25709  -2.450376      5.925332  -2.450376      5.925332  0.000000       0.000000  31.22341 14.25709 ?        ?        ?              ?        
1 1 1 29  8  1  o 68.08955 20.27355  17.64532       8.870641  17.64532       8.870641  0.000000       0.000000  68.08955 20.27355 ?        ?        ?              ?        
1 1 1 29  8  2  o 70.15083 16.68551  20.16678       8.279137  19.77572       11.83200  20.54192       11.58873  69.44501 23.72175 70.85665 23.47132 -1.411636      33.37101 
1 1 1 29  8  3  o 48.68725 14.58540  0.7944555E-01  8.034224  15.21140       12.29358  -11.20157      10.61463  62.25318 23.75309 35.12132 16.93301 27.13186       29.17081 
1 1 1 29  8  4  o 97.50879 14.00813  42.00955       8.433957  15.05097       13.56493  58.99821       10.76834  61.72383 24.54472 133.2937 13.50805 -71.56992      28.01625 
1 1 1 29  8  5  o 40.10900 13.41122  -7.923083      6.943820  5.404683       14.04122  -12.23773      7.989117  51.66253 22.89455 28.55548 13.97436 23.10705       26.82244 
1 1 1 29  8  6  o 61.05770 15.36311  14.31118       6.177985  15.07974       15.12323  14.15723       6.768510  60.62540 25.22553 61.49000 17.54347 -0.8645935     30.72623 
1 1 1 29  8  7  o 59.50565 16.53691  14.31868       7.715500  13.21261       19.02360  14.53644       8.440896  58.79994 26.31443 60.21137 20.03567 -1.411434      33.07381 
1 1 1 29  8  8  o 61.51425 13.99600  17.22651       7.322097  -2.622162      14.77168  23.69199       8.430717  44.82433 21.14466 78.20418 18.34271 -33.37985      27.99200 
1 1 1 29  8  9  o 66.85159 18.06270  16.81674       7.704779  40.12741       20.00319  12.75585       8.348965  78.16016 30.17854 55.54300 19.85700 22.61716       36.12540 
1 1 1 29  8  10 o 47.70544 13.60103  8.585149       6.436678  -21.47768      20.12510  12.01080       6.793517  40.96448 20.42338 54.44640 17.96768 -13.48192      27.20206 
1 1 1 29  8  11 o 55.31093 16.49982  14.11375       7.780748  11.32918       32.21625  14.28623       8.018110  53.66696 26.60180 56.95491 19.52745 -3.287949      32.99965 
1 1 1 29  8  12 o 53.76216 16.58941  13.13467       7.745042  23.87189       29.44842  12.33677       8.027657  55.11651 26.94235 52.40781 19.36348 2.708702       33.17882 
1 1 1 29  9  0  o 33.79887 15.43954  -1.996912      6.958086  -1.996912      6.958086  0.000000       0.000000  33.79887 15.43954 ?        ?        ?              ?        
1 1 1 29  9  1  o 40.09039 12.54381  1.133291       5.852226  0.1350933      7.646613  2.544679       9.092515  37.52900 16.74720 42.65179 18.67939 -5.122787      25.08761 
1 1 1 29  9  2  o 42.27264 12.90804  3.113142       5.991417  5.042879       7.625518  0.000000       9.685450  43.71688 18.02718 40.82839 18.47947 2.888485       25.81608 
1 1 1 29  9  3  o 69.56795 15.30710  20.06330       7.196664  14.73464       9.686726  26.62794       10.75161  59.63908 21.38162 79.49680 21.91017 -19.85772      30.61419 
1 1 1 29  9  4  o 44.64723 13.04210  1.648034       6.985998  -16.11440      11.19392  12.97986       8.940892  32.72335 16.11908 56.57111 20.50758 -23.84775      26.08420 
1 1 1 29  9  5  o 65.07355 16.92143  18.98551       8.919873  11.48736       11.85035  28.78701       13.54878  53.96236 22.38110 76.18474 25.38556 -22.22238      33.84287 
1 1 1 29  9  6  o 56.18215 16.08657  11.21062       8.717989  2.229370       11.30605  24.38236       13.69191  43.78778 19.87749 68.57652 25.29814 -24.78873      32.17314 
1 1 1 29  9  7  o 36.87542 12.76068  -14.54541      9.673024  -27.25415      14.51518  -4.392638      12.97369  33.18478 16.66095 40.56606 19.33268 -7.381275      25.52136 
1 1 1 29  9  8  o 52.15067 16.48654  11.32763       10.34557  12.46964       16.85340  10.63709       13.10533  53.18513 24.19172 51.11620 22.40502 2.068935       32.97308 
1 1 1 29  9  9  o 55.70880 15.68058  10.96925       5.701959  27.08003       16.18538  8.686442       6.092548  64.50610 26.39206 46.91151 16.94052 17.59459       31.36115 
1 1 1 29  9  10 o 60.86074 21.69195  11.76865       9.486871  -57.15448      31.27178  18.75475       9.956066  ?        ?        60.86074 21.69195 ?              ?        
1 1 1 29  10 0  o 38.21483 11.51677  3.127321       4.548265  4.467427       5.436000  -0.4266115E-03 8.304731  38.97861 15.52586 37.45106 17.01445 1.527550       23.03354 
1 1 1 29  10 1  o 39.26154 11.27054  1.401991       5.266717  9.651066       6.448304  -15.12816      9.128119  49.79983 17.48676 28.72326 14.22371 21.07657       22.54109 
1 1 1 29  10 2  f 37.24909 11.85017  0.7082997      5.543708  2.627082       6.993107  -2.536975      9.094587  38.17662 16.55498 36.32156 16.95991 1.855057       23.70034 
1 1 1 29  10 3  o 39.44197 12.03446  3.457037       5.029919  4.282183       6.098181  1.700917       8.896351  39.21064 16.13935 39.67331 17.85593 -0.4626694     24.06892 
1 1 1 29  10 4  o 49.83244 13.02734  7.430027       5.800995  -0.9266918     7.630713  18.87265       8.929148  34.91737 16.03123 64.74751 20.53888 -29.83014      26.05467 
1 1 1 29  10 5  o 51.00157 14.25228  10.44922       6.776536  17.02505       9.755841  4.318446       9.419922  59.59535 21.44804 42.40779 18.77476 17.18756       28.50456 
1 1 1 29  10 6  o 40.38573 13.09170  1.852670       7.097372  2.006103       10.89190  1.739444       9.356546  41.31150 19.03557 39.45995 17.97825 1.851551       26.18340 
1 1 1 29  10 7  o 43.70267 13.41598  5.805954       6.926361  -1.582625      11.09064  10.53038       8.868508  38.48360 18.20491 48.92173 19.71131 -10.43812      26.83196 
1 1 1 29  11 0  o 31.48153 10.76413  -5.720444      5.085853  -0.5196581     10.01010  -7.530098      5.904756  37.93526 17.73974 25.02779 12.19703 12.90748       21.52826 
1 1 1 29  11 1  o 44.03796 13.92116  5.894970       6.972474  8.027988       13.08734  5.049585       8.239131  46.77593 21.29253 41.30000 17.93943 5.475937       27.84233 
1 1 1 29  11 2  o 31.71354 10.56112  -4.008961      5.035321  -7.766955      6.485555  1.693820       7.989368  26.25629 12.79290 37.17080 16.80746 -10.91451      21.12224 
1 1 1 30  0  0  o 204.8322 30.43677  150.2738       34.86356  0.000000       0.000000  150.2738       34.86356  204.8322 30.43677 204.8322 30.43677 -0.000000      0.000000 
1 1 1 30  0  1  o 67.77433 28.39109  21.23182       11.54632  0.000000       0.000000  21.23182       11.54632  67.77433 28.39109 67.77433 28.39109 -0.000000      0.000000 
1 1 1 30  0  2  o 88.22136 27.02932  31.16592       12.46535  0.000000       0.000000  31.16592       12.46535  88.22136 27.02932 88.22136 27.02932 -0.000000      0.000000 
1 1 1 30  0  3  o 36.15075 23.69537  0.2943106      12.78341  0.000000       0.000000  0.2943106      12.78341  36.15075 23.69537 36.15075 23.69537 -0.000000      0.000000 
1 1 1 30  0  4  o 59.00089 22.59762  18.17665       10.91384  3.588174       29.46809  20.49583       11.74936  52.42083 34.89369 65.58096 28.72351 -0.000000      0.000000 
1 1 1 30  0  5  o 71.58472 24.98163  19.02038       12.20148  49.27843       24.55562  9.100359       14.06004  97.01090 41.47344 46.15853 27.86181 -0.000000      0.000000 
1 1 1 30  0  6  o 45.75100 20.08911  7.083944       10.96507  12.72393       16.74910  2.853669       14.50563  51.46561 30.73696 40.03638 25.87525 -0.000000      0.000000 
1 1 1 30  0  7  o 43.37810 19.55310  5.280567       11.22952  7.659222       16.12367  3.039948       15.64884  45.62432 28.58061 41.13187 26.69164 -0.000000      0.000000 
1 1 1 30  0  8  o 54.86050 20.72299  9.653529       12.11226  -13.28411      17.60022  30.29065       16.69430  33.28076 23.33577 76.44025 34.25217 -0.000000      0.000000 
1 1 1 30  0  9  o 53.99158 22.51745  15.61064       12.18597  15.72409       20.23094  15.54604       15.26610  54.43927 33.13426 53.54389 30.50022 -0.000000      0.000000 
1 1 1 30  0  10 o 68.23448 26.08494  29.03863       14.89332  27.90838       21.78599  30.03025       20.40632  66.41568 36.97640 70.05328 36.80275 -0.000000      0.000000 
1 1 1 30  0  11 o 171.7921 30.72163  123.9178       26.92086  79.64379       32.27619  225.1317       48.80096  114.8591 47.39028 228.7251 39.10801 -0.000000      0.000000 
1 1 1 30  0  12 o 71.88947 25.02198  22.02358       13.10393  8.196461       15.37918  58.66047       25.03379  43.53110 27.53598 100.2478 41.78717 -0.000000      0.000000 
1 1 1 30  0  13 o 41.95055 19.32859  6.614103       11.28906  9.301184       12.85051  -2.471148      23.62917  42.77561 26.20926 41.12549 28.41572 -0.000000      0.000000 
1 1 1 30  0  14 o 48.34772 21.09689  14.26100       11.23460  14.74771       12.68501  12.49033       24.19498  49.02744 27.85213 47.66799 31.69501 -0.000000      0.000000 
1 1 1 30  0  15 o 35.37466 17.84400  -6.945960      10.44391  -10.77698      11.49271  11.21658       25.02383  25.12725 17.85653 45.62207 30.89948 -0.000000      0.000000 
1 1 1 30  0  16 o 33.05529 16.35534  -5.360425      12.19132  -0.1702735E-02 16.05193  -12.66496      18.74100  34.77851 23.87479 31.33208 22.36031 -0.000000      0.000000 
1 1 1 30  0  17 o 42.09893 26.87759  12.09964       15.05562  12.09964       15.05562  0.000000       0.000000  42.09893 26.87759 42.09893 26.87759 -0.000000      0.000000 
1 1 1 30  1  0  o 49.42243 19.96818  5.336914       9.128442  0.000000       0.000000  5.336914       9.128442  ?        ?        49.42243 19.96818 ?              ?        
1 1 1 30  1  1  o 60.40029 16.10983  9.826693       8.097889  17.89099       12.58084  4.122135       10.58126  70.74740 24.44873 50.05318 20.98490 20.69422       32.21966 
1 1 1 30  1  2  o 86.06529 17.32445  28.40914       9.526338  22.17399       15.10151  32.53025       12.27733  76.86362 26.77349 95.26695 21.99378 -18.40333      34.64890 
1 1 1 30  1  3  o 113.2666 16.73375  46.99169       11.14666  39.30890       16.18151  53.92933       15.37678  101.1027 26.45556 125.4306 20.49820 -24.32787      33.46749 
1 1 1 30  1  4  o 92.80021 22.40801  25.93723       10.13915  59.27374       32.59389  22.36572       10.66847  107.0808 39.10374 78.51963 21.89458 28.56116       44.81602 
1 1 1 30  1  5  o 69.89659 16.47238  17.22613       7.725993  19.68922       13.51431  16.03028       9.416546  72.70158 25.32726 67.09161 21.06862 5.609962       32.94476 
1 1 1 30  1  6  o 86.99187 17.31303  26.24750       8.520965  36.23475       16.76861  22.77092       9.893504  94.50571 27.80743 79.47804 20.63278 15.02766       34.62607 
1 1 1 30  1  7  o 90.45880 17.74405  34.34802       10.20751  23.29751       18.61351  39.10054       12.20671  76.06686 29.17897 104.8507 20.19882 -28.78389      35.48809 
1 1 1 30  1  8  o 93.99276 15.88863  35.87701       9.362632  20.91149       15.26626  44.89945       11.85356  72.67090 26.72783 115.3146 17.18771 -42.64372      31.77726 
1 1 1 30  1  9  f 60.57745 17.62122  10.12569       9.729608  18.07017       17.02183  6.270478       11.85763  68.56803 27.42037 52.58686 22.13940 15.98117       35.24244 
1 1 1 30  1  10 o 58.20429 16.66251  1.585208       9.541595  27.78446       16.64073  -11.24748      11.64626  78.91560 28.05289 37.49298 17.98867 41.42262       33.32502 
1 1 1 30  1  11 o 59.62399 17.33475  12.46475       9.702878  10.61001       17.06285  13.35115       11.79572  59.34763 25.79757 59.90036 23.16159 -0.5527306     34.66949 
1 1 1 30  1  12 o 92.25717 16.41047  40.26770       10.46788  18.98139       17.99325  51.15796       12.87000  65.44430 27.39676 119.0701 18.07298 -53.62576      32.82095 
1 1 1 30  1  13 o 55.36127 15.37388  11.83276       7.448095  11.11394       10.92364  12.45727       10.18184  54.49634 21.90482 56.22621 21.57785 -1.729870      30.74776 
1 1 1 30  1  14 o 41.66463 13.37073  -1.021609      7.026664  7.836043       11.56176  -6.209466      8.848275  49.69757 21.41869 33.63168 16.01078 16.06590       26.74145 
1 1 1 30  1  15 o 59.14407 16.33402  17.10828       8.874801  9.858319       13.48566  22.64675       11.78690  51.08228 22.54700 67.20585 23.63968 -16.12357      32.66805 
1 1 1 30  1  16 o 44.32374 14.26737  3.496421       8.216739  10.76132       12.75979  -1.650496      10.73995  50.11494 22.03338 38.53253 18.13178 11.58241       28.53474 
1 1 1 30  2  0  o 97.73569 18.05727  32.43407       10.16603  0.000000       0.000000  32.43407       10.16603  ?        ?        97.73569 18.05727 ?              ?        
1 1 1 30  2  1  o 83.94368 17.46566  23.80202       9.038987  36.96601       15.83450  17.43894       11.00892  98.07407 26.40840 69.81329 22.86468 28.26078       34.93132 
1 1 1 30  2  2  o 63.02894 16.35388  13.10018       7.917123  13.43834       12.93989  12.89785       10.00922  64.20682 24.40033 61.85107 21.78121 2.355751       32.70775 
1 1 1 30  2  3  o 133.8094 16.56211  65.21610       12.73844  55.64634       18.58533  73.69489       17.49392  120.7244 26.47051 146.8944 19.91294 -26.17003      33.12421 
1 1 1 30  2  4  o 71.77786 18.00915  18.10472       8.672148  19.47802       18.85315  17.73618       9.766732  73.31672 29.00509 70.23901 21.35470 3.077705       36.01830 
1 1 1 30  2  5  o 50.95015 16.39503  -1.695732      8.013222  9.111624       19.89383  -3.788789      8.754861  64.19254 27.87951 37.70777 17.26039 26.48476       32.79006 
1 1 1 30  2  6  o 51.12846 15.07977  4.288867       8.387243  -29.60563      20.35577  11.21985       9.204926  44.29908 21.80474 57.95784 20.83630 -13.65877      30.15954 
1 1 1 30  2  7  o 160.9924 20.31290  111.1053       16.87934  83.35700       29.53425  124.5652       20.56977  130.5752 36.43594 191.4096 17.96882 -60.83434      40.62580 
1 1 1 30  2  8  o 68.98216 13.55930  16.97193       7.759371  -5.055196      12.28450  31.59366       10.00870  43.15311 20.00032 94.81121 18.31407 -51.65810      27.11859 
1 1 1 30  2  9  o 100.2603 16.72006  41.92173       10.11670  29.36872       16.94792  48.87076       12.60971  81.48166 28.36413 119.0389 17.71208 -37.55727      33.44012 
1 1 1 30  2  10 o 54.38504 16.40051  5.932655       7.244577  15.49185       17.92307  4.065868       7.920437  64.70986 27.22987 44.06023 18.28771 20.64964       32.80101 
1 1 1 30  2  11 o 49.60657 14.26579  5.857527       7.637133  -16.25540      15.74935  12.65586       8.732544  41.07178 19.99481 58.14135 20.35335 -17.06956      28.53159 
1 1 1 30  2  12 o 54.11819 15.97829  9.504323       8.948945  0.6427776      15.87794  13.62967       10.83352  49.47707 22.86309 58.75931 22.32716 -9.282238      31.95658 
1 1 1 30  2  13 o 46.92571 14.41020  5.035313       7.658148  -2.722237      13.82629  8.468472       9.197933  44.07219 20.68551 49.77924 20.06800 -5.707058      28.82039 
1 1 1 30  2  14 o 51.18514 15.81906  8.983763       8.948962  8.048170       15.55354  9.446758       10.94143  51.59729 23.37986 50.77299 21.31555 0.8242950      31.63812 
1 1 1 30  2  15 o 51.21374 15.37049  10.44109       7.654709  12.84636       14.53730  9.518367       9.004054  53.38612 23.49373 49.04136 19.82555 4.344753       30.74097 
1 1 1 30  2  16 o 40.01074 13.43542  0.2563910      7.169675  -4.618142      17.93739  1.183247       7.821661  43.19542 21.09641 36.82606 16.64281 6.369354       26.87083 
1 1 1 30  3  0  f 65.12261 19.68956  9.281374       14.16618  -4.719187      23.60097  17.16643       17.71166  59.43069 27.60624 70.81454 28.08220 -11.38385      39.37911 
1 1 1 30  3  1  o 145.1447 17.93648  78.32233       15.12046  74.12748       22.11770  82.00304       20.71798  138.3805 27.69169 151.9089 22.80436 -13.52835      35.87295 
1 1 1 30  3  2  o 100.8941 19.42512  40.79225       11.73545  38.59066       20.66185  41.84071       14.25858  94.75227 31.33816 107.0359 22.96214 -12.28366      38.85023 
1 1 1 30  3  3  o 49.42870 15.93683  -1.291414      8.855780  -0.5430906     18.61914  -1.510194      10.06743  56.16311 25.50039 42.69429 19.12223 13.46882       31.87365 
1 1 1 30  3  4  o 116.4208 18.03293  46.41914       10.06721  61.26581       23.38770  43.04263       11.15339  118.6449 32.15667 114.1967 16.33078 4.448219       36.06586 
1 1 1 30  3  5  o 70.46493 14.84923  9.683661       6.152798  37.34444       14.24442  3.339082       6.822037  98.99464 24.25092 41.93522 17.14326 57.05942       29.69846 
1 1 1 30  3  6  o 61.53407 15.18396  13.80136       7.753993  -2.929639      15.55875  19.33003       8.943834  49.97360 22.92447 73.09454 19.91681 -23.12093      30.36792 
1 1 1 30  3  7  o 66.39914 17.56084  15.66045       8.516692  17.22214       17.77267  15.19493       9.703366  68.40838 27.78400 64.38990 21.48447 4.018478       35.12169 
1 1 1 30  3  8  o 52.97043 17.38064  2.622127       8.676297  -6.307715      29.66945  3.457187       9.072907  60.47225 28.93376 45.46861 19.26613 15.00364       34.76127 
1 1 1 30  3  9  o 43.15626 13.93807  -0.8806848     6.871844  -0.9347246     14.35743  -0.8646265     7.826534  48.52911 22.17224 37.78341 16.89590 10.74571       27.87615 
1 1 1 30  3  10 o 55.93089 15.48380  10.72982       6.576147  4.449781       17.75873  11.72783       7.079422  55.08415 24.96907 56.77763 18.31769 -1.693474      30.96760 
1 1 1 30  3  11 o 126.6176 20.26479  76.20438       14.35944  69.95018       26.45787  78.81577       17.09644  107.6514 35.45542 145.5838 19.63569 -37.93246      40.52958 
1 1 1 30  3  12 o 66.69791 17.71485  18.74845       8.341483  24.68656       19.81537  17.46954       9.195981  68.08672 28.64003 65.30909 20.85695 2.777634       35.42970 
1 1 1 30  3  13 o 69.67526 15.78431  23.76071       8.026602  13.60723       17.19720  26.58865       9.075809  57.10411 25.32010 82.24642 18.85393 -25.14231      31.56862 
1 1 1 30  3  14 o 53.49775 15.80894  12.18873       8.173381  8.085898       17.47274  13.33797       9.247522  51.55489 23.87964 55.44062 20.72326 -3.885731      31.61789 
1 1 1 30  3  15 o 52.72029 17.32056  3.303396       10.03803  40.48000       22.73308  -5.700717      11.18778  68.73182 29.82676 36.70876 17.61735 32.02306       34.64112 
1 1 1 30  3  16 o 46.95901 13.33218  8.779101       7.181467  -22.11765      17.41157  15.11265       7.883245  36.53771 18.33090 57.38031 19.36404 -20.84260      26.66436 
1 1 1 30  4  0  o 91.78897 16.79934  38.42640       9.864511  9.110277       23.97218  44.40245       10.82335  67.01662 29.79620 116.5613 15.52604 -49.54472      33.59869 
1 1 1 30  4  1  o 94.72034 16.07694  35.75241       10.39569  13.29084       15.92890  52.41748       13.72048  65.02782 26.34091 124.4128 18.43987 -59.38503      32.15388 
1 1 1 30  4  2  o 88.60112 15.37299  29.74941       9.739815  8.181112       14.37263  48.06542       13.24475  58.33842 24.45777 118.8638 18.63150 -60.52540      30.74598 
1 1 1 30  4  3  o 95.60551 18.45815  43.70764       13.54524  1.765249       29.76737  54.65991       15.21128  66.12570 30.81169 125.0853 20.33355 -58.95961      36.91631 
1 1 1 30  4  4  o 69.33629 17.35614  17.20959       7.993656  18.21499       17.94438  16.96069       8.928490  70.26263 28.13393 68.40995 20.33286 1.852676       34.71229 
1 1 1 30  4  5  o 62.07290 17.48951  7.168842       7.942389  27.47293       18.55440  2.613771       8.788255  79.84702 29.45088 44.29879 18.87268 35.54823       34.97903 
1 1 1 30  4  6  o 56.26608 15.30178  10.10702       6.663037  8.443765       13.89108  10.60406       7.593613  57.05404 23.98834 55.47812 19.00361 1.575920       30.60355 
1 1 1 30  4  7  o 41.08731 14.16708  -8.046648      7.728390  -16.55435      20.81112  -6.685688      8.323616  48.51413 23.46825 33.66050 15.87658 14.85362       28.33416 
1 1 1 30  4  8  o 59.25568 17.63003  8.510509       7.816754  20.85003       21.04345  6.535358       8.419145  70.10666 29.50323 48.40471 19.30885 21.70195       35.26006 
1 1 1 30  4  9  o 45.46033 14.46094  1.757417       7.480283  -18.43535      19.56095  5.216132       8.095604  45.25552 22.08662 45.66515 18.67233 -0.4096260     28.92187 
1 1 1 30  4  10 o 89.07268 15.18014  39.18817       10.16467  5.672146       19.18748  52.26363       11.98451  55.84612 25.55921 122.2992 16.38514 -66.45313      30.36028 
1 1 1 30  4  11 o 61.83044 16.50292  15.70465       7.277019  10.58786       22.39958  16.30840       7.694380  58.76155 27.15414 64.89933 18.76269 -6.137783      33.00584 
1 1 1 30  4  12 o 64.23358 17.46985  17.23658       7.682261  25.08721       22.19725  16.16829       8.188290  65.45972 28.90823 63.00744 19.62389 2.452286       34.93970 
1 1 1 30  4  13 o 52.69596 16.35337  8.572356       6.839314  19.73241       22.06768  7.386491       7.193515  59.57722 27.31956 45.81471 17.98256 13.76250       32.70674 
1 1 1 30  4  14 o 48.92101 15.18525  8.579251       7.443537  6.711213       18.93727  8.920599       8.095099  50.06725 23.71514 47.77477 18.97258 2.292473       30.37049 
1 1 1 30  4  15 o 64.39578 17.91690  27.21304       10.58053  26.13872       25.87930  27.42865       11.59376  56.67070 27.08966 72.12087 23.45658 -15.45017      35.83379 
1 1 1 30  5  0  o 88.99387 12.54274  32.87786       8.320838  -3.968331      13.38296  56.09764       10.62392  46.02519 21.16776 131.9625 13.46133 -85.93735      25.08548 
1 1 1 30  5  1  o 111.5767 16.29377  50.23758       12.36613  12.36401       17.70611  86.30365       17.27844  64.22076 27.04645 158.9327 18.17795 -94.71197      32.58755 
1 1 1 30  5  2  o 104.9025 15.86669  43.97158       12.51803  2.737370       18.19787  81.00819       17.24675  56.73399 25.53592 153.0710 18.83943 -96.33705      31.73338 
1 1 1 30  5  3  o 87.76941 15.49707  31.13328       8.294854  20.74652       14.97330  35.73224       9.963403  72.12465 26.47870 103.4142 16.10947 -31.28953      30.99414 
1 1 1 30  5  4  o 56.16594 16.34134  9.543475       7.528594  -21.55637      27.83301  11.99854       7.820108  54.09824 26.38983 58.23364 19.28041 -4.135406      32.68267 
1 1 1 30  5  5  o 61.16633 16.39614  13.50379       7.617205  5.175304       19.10965  15.07704       8.305547  58.22876 26.19210 64.10390 19.73086 -5.875149      32.79227 
1 1 1 30  5  6  o 83.90390 14.96237  34.12452       8.446012  1.861509       21.28711  40.15241       9.201255  57.33494 26.48659 110.4729 13.92660 -53.13792      29.92473 
1 1 1 30  5  7  o 62.69735 15.88525  15.20382       6.547843  2.133395       22.62286  16.39888       6.840638  57.70367 26.87850 67.69102 16.93844 -9.987354      31.77050 
1 1 1 30  5  8  o 44.20276 14.95157  -0.1818032E-01 5.462867  -2.374084      23.04448  0.1220957      5.623152  54.90749 26.05203 33.49803 14.67957 21.40945       29.90314 
1 1 1 30  5  9  o 80.71664 16.65773  30.67768       8.623647  18.18261       23.94789  32.53935       9.243779  64.81862 29.22312 96.61468 15.99780 -31.79606      33.31547 
1 1 1 30  5  10 o 48.12629 15.33399  4.817353       7.002584  -2.677667      22.13844  5.650608       7.381581  51.88484 24.86928 44.36773 17.94559 7.517113       30.66799 
1 1 1 30  5  11 f 40.26392 13.90478  -2.919859      6.725841  -17.03845      23.81766  -1.696433      7.011196  46.74832 23.11864 33.77953 15.45638 12.96880       27.80955 
1 1 1 30  5  12 o 53.64910 16.41385  11.81547       9.183194  1.139503       23.99866  13.64685       9.939688  51.37128 24.93340 55.92693 21.35378 -4.555649      32.82771 
1 1 1 30  5  13 o 67.36664 19.23821  14.81181       9.466640  64.51665       23.34686  5.031755       10.35619  90.44796 33.08521 44.28531 19.64190 46.16265       38.47643 
1 1 1 30  5  14 o 41.24886 14.70460  -1.059595      5.812636  11.75193       30.87142  -1.530475      5.918492  52.07031 25.84977 30.42741 14.02463 21.64290       29.40919 
1 1 1 30  6  0  o 51.42583 15.40218  5.021086       8.011020  9.685580       12.92721  2.112969       10.20724  57.19469 23.51498 45.65698 19.89861 11.53771       30.80436 
1 1 1 30  6  1  o 99.92965 14.64824  40.58937       10.84884  2.407306       15.97696  73.25685       14.77823  53.28305 23.96005 146.5762 16.85825 -93.29320      29.29649 
1 1 1 30  6  2  o 102.9505 14.98670  50.11405       9.197947  15.79862       17.14771  63.97548       10.89847  65.46790 27.01890 140.4331 12.97626 -74.96516      29.97339 
1 1 1 30  6  3  o 86.18502 15.50657  32.46915       7.769577  18.77664       17.76614  35.70716       8.639549  68.16368 27.74236 104.2064 13.86279 -36.04268      31.01314 
1 1 1 30  6  4  o 49.50202 14.36375  6.589494       5.167424  2.530315       15.96706  7.064375       5.461332  52.65770 23.78991 46.34635 16.10310 6.311348       28.72751 
1 1 1 30  6  5  o 59.10731 19.78840  12.98620       8.231895  0.000000       0.000000  12.98620       8.231895  ?        ?        59.10731 19.78840 ?              ?        
1 1 1 30  6  6  o 78.82172 18.81162  19.50799       7.767684  47.80222       21.50883  15.26435       8.329849  94.45070 31.98486 63.19273 19.81103 31.25797       37.62324 
1 1 1 30  6  7  o 57.59129 16.73089  12.15895       9.664613  -2.748760      20.25736  16.55215       10.99684  51.73711 24.51237 63.44546 22.77794 -11.70835      33.46178 
1 1 1 30  6  8  f 52.26073 17.29090  -2.850287      9.919556  25.47796       23.23890  -9.161703      10.96905  68.18055 29.86113 36.34092 17.44174 31.83963       34.58181 
1 1 1 30  6  9  o 41.12825 13.92065  -1.924713      6.069589  1.169262       18.20874  -2.311461      6.437773  50.29557 23.64873 31.96093 14.69271 18.33463       27.84130 
1 1 1 30  6  10 o 82.23795 17.17308  30.43402       7.449020  39.47435       24.63125  29.52397       7.814961  72.55499 31.26618 91.92091 14.21563 -19.36591      34.34615 
1 1 1 30  6  11 o 36.74275 13.89863  -19.88568      6.239392  7.710613       25.19929  -21.68801      6.439919  53.55040 25.88509 19.93510 10.13163 33.61530       27.79726 
1 1 1 30  6  12 o 46.87772 15.88110  2.234070       8.108775  19.96894       24.24289  0.000000       8.604364  56.49933 26.78221 37.25611 17.07485 19.24322       31.76220 
1 1 1 30  6  13 o 62.07273 18.65188  14.90273       6.531392  77.64781       35.86289  12.75020       6.642481  69.42253 32.80873 54.72294 17.75267 14.69959       37.30376 
1 1 1 30  7  0  o 47.64581 19.38720  6.133504       8.673828  6.133504       8.673828  0.000000       0.000000  47.64581 19.38720 ?        ?        ?              ?        
1 1 1 30  7  1  o 62.87050 17.04088  14.32423       8.935748  8.766553       11.45802  22.95131       14.27564  53.58677 22.09751 72.15423 25.94738 -18.56746      34.08176 
1 1 1 30  7  2  o 47.53162 14.94450  2.609797       8.472452  3.740194       11.00508  0.9648836      13.27546  47.38356 20.65609 47.67966 21.60274 -0.2961006     29.88900 
1 1 1 30  7  3  o 45.42161 13.56274  3.111358       7.124702  -18.27284      14.78347  9.580723       8.131311  38.57070 18.90395 52.27251 19.45335 -13.70182      27.12549 
1 1 1 30  7  4  o 51.07618 14.35891  8.341251       5.609855  6.578583       14.02772  8.676822       6.120598  52.54861 23.10279 49.60375 17.05797 2.944862       28.71783 
1 1 1 30  7  5  o 55.57909 14.08555  12.59527       6.293261  -8.660898      18.25987  15.46049       6.704006  46.57876 22.39421 64.57942 17.09121 -18.00066      28.17109 
1 1 1 30  7  6  o 60.64407 18.26879  6.507375       6.351510  43.74063       23.99185  3.701202       6.586510  81.06685 32.50592 40.22128 16.68410 40.84557       36.53757 
1 1 1 30  7  7  o 69.15923 15.07818  22.91135       7.014778  8.869488       20.49290  24.77502       7.465788  55.54452 25.77474 82.77395 15.65466 -27.22943      30.15635 
1 1 1 30  7  8  o 58.79629 15.90468  16.14733       9.433278  -10.56119      21.22280  22.72334       10.53074  46.38496 22.71592 71.20761 22.26708 -24.82265      31.80937 
1 1 1 30  7  9  o 55.58324 16.96740  8.057918       6.385948  33.65585       21.10005  5.476787       6.700176  69.04710 29.32551 42.11938 17.07586 26.92773       33.93480 
1 1 1 30  7  10 o 55.81871 16.48516  10.38462       5.995489  30.14096       20.38665  8.514152       6.272888  64.67712 28.15648 46.96030 17.15385 17.71682       32.97032 
1 1 1 30  7  11 o 36.25256 13.23742  -14.40305      7.591044  -4.486681      24.16179  -15.48905      7.995917  46.75401 23.15050 25.75111 12.84410 21.00290       26.47483 
1 1 1 30  7  12 o 49.95647 19.37213  11.26985       8.270011  0.000000       0.000000  11.26985       8.270011  ?        ?        49.95647 19.37213 ?              ?        
1 1 1 30  8  0  o 56.01369 12.56752  5.088892       6.355422  -9.905567      8.279877  26.59244       9.915475  30.38074 14.72213 81.64664 20.37227 -51.26591      25.13504 
1 1 1 30  8  1  o 52.67594 14.60013  10.07306       6.882822  13.09536       9.204488  6.239629       10.36632  57.25208 20.79953 48.09980 20.49475 9.152283       29.20026 
1 1 1 30  8  2  o 41.03792 13.06682  0.5925367      6.718437  -0.4100360     9.100705  1.793359       9.959935  39.32173 17.84384 42.75410 19.09359 -3.432377      26.13365 
1 1 1 30  8  3  o 51.02705 14.08747  8.442801       6.764042  15.41519       9.383768  0.9018731      9.758855  60.64004 21.10590 41.41406 18.66462 19.22598       28.17493 
1 1 1 30  8  4  o 39.69631 13.10571  -3.441611      7.882154  -13.32322      13.37617  1.814918       9.755899  37.34917 18.23596 42.04346 18.82786 -4.694286      26.21142 
1 1 1 30  8  5  o 55.81056 14.02469  13.74363       6.916243  -4.018774      15.34130  18.27460       7.748316  44.05602 21.00333 67.56510 18.59108 -23.50908      28.04939 
1 1 1 30  8  6  f 56.88414 13.40364  14.84856       6.099370  -0.3546092E-01 14.37599  18.11599       6.735666  44.90588 21.08190 68.86240 16.55849 -23.95652      26.80728 
1 1 1 30  8  7  o 50.21277 14.79482  10.06887       7.105264  -6.256752      21.27252  12.11893       7.538189  46.48381 22.75970 53.94173 18.90880 -7.457920      29.58964 
1 1 1 30  8  8  o 35.35550 12.22919  -6.882700      7.314877  -33.82950      19.95657  -2.700468      7.862057  37.08610 18.73476 33.62490 15.72328 3.461201       24.45839 
1 1 1 30  8  9  o 46.15778 15.07309  4.360977       8.336143  15.08712       16.87278  0.8973358      9.588072  53.33609 24.23924 38.97947 17.92348 14.35662       30.14617 
1 1 1 30  8  10 o 56.60373 18.21637  20.33771       12.07293  35.91979       26.32467  16.18741       13.58594  59.42871 28.09291 53.77876 23.19771 5.649956       36.43275 
1 1 1 30  9  0  o 54.22126 13.85482  12.42002       6.131323  15.89440       7.873708  7.067525       9.772810  61.59587 19.25291 46.84665 19.92860 14.74922       27.70963 
1 1 1 30  9  1  o 35.70542 11.63669  -1.319085      5.665915  -1.018553      7.295445  -1.775877      8.994258  34.54369 15.79129 36.86715 17.09635 -2.323463      23.27337 
1 1 1 30  9  2  o 39.17622 12.61200  0.5622206      6.477972  -0.4933437     8.842545  1.784968       9.517072  37.64225 17.27306 40.71020 18.38181 -3.067947      25.22399 
1 1 1 30  9  3  o 44.68899 13.57815  4.488772       7.024629  -3.594831      10.24133  11.67086       9.653374  37.13967 17.54605 52.23831 20.72681 -15.09864      27.15630 
1 1 1 30  9  4  o 54.48569 14.19047  11.27783       6.482881  3.997148       8.451276  21.68699       10.10518  41.34968 18.06146 67.62171 21.89204 -26.27203      28.38094 
1 1 1 30  9  5  o 48.02705 14.19156  8.995873       6.786671  7.409680       9.166774  10.91994       10.09597  45.69954 19.36484 50.35456 20.75101 -4.655022      28.38312 
1 1 1 30  9  6  o 43.18891 14.29521  1.448678       9.392737  6.830185       12.91880  -4.586205      13.68058  46.52676 21.16978 39.85107 19.21594 6.675690       28.59041 
1 1 1 30  9  7  o 52.18826 15.67725  12.70045       9.159034  21.89291       12.70263  2.746320       13.21842  61.17332 23.92897 43.20319 20.26102 17.97013       31.35450 
1 1 1 30  10 0  o 48.77135 12.40288  6.129149       5.010573  -0.8291535     6.133061  20.09505       8.688808  31.58051 14.45234 65.96219 20.16076 -34.38168      24.80577 
1 1 1 30  10 1  o 40.93585 11.74411  3.670098       5.579016  11.27917       6.842725  -11.41739      9.635448  51.20784 18.01180 30.66386 15.07552 20.54398       23.48822 
1 1 1 30  10 2  o 42.85423 12.64820  5.947192       5.101799  4.133236       6.209214  9.716498       8.950636  38.10769 16.03100 47.60078 19.56822 -9.493099      25.29640 
1 1 1 30  10 3  o 31.90960 10.52423  -1.254612      4.494321  -0.7372531     5.253716  -2.666290      8.678374  29.56462 13.47058 34.25459 16.17346 -4.689972      21.04845 
1 1 1 31  0  0  o 49.25378 21.53281  10.45283       10.50695  -5.901046      32.28294  12.39039       11.11194  49.03507 33.71094 49.47249 26.79963 -0.000000      0.000000 
1 1 1 31  0  1  o 58.35197 24.97264  8.066778       8.773001  42.84230       31.98916  5.238498       9.122781  79.68957 44.64412 37.01437 22.39269 -0.000000      0.000000 
1 1 1 31  0  2  f 33.61992 16.82448  -3.969991      8.483730  -40.51696      31.88236  -1.185038      8.801035  38.35834 27.65117 28.88150 19.17461 -0.000000      0.000000 
1 1 1 31  0  3  o 76.53354 27.02103  28.31973       12.29560  44.04686       31.56838  25.50720       13.34983  80.34413 44.58955 72.72295 30.53385 -0.000000      0.000000 
1 1 1 31  0  4  o 145.7576 27.85089  78.76595       21.70795  0.000000       0.000000  78.76595       21.70795  145.7576 27.85089 145.7576 27.85089 -0.000000      0.000000 
1 1 1 31  0  5  o 70.49501 22.70757  28.73560       13.89465  -0.2137828E-03 26.88597  39.20717       16.23005  47.28098 32.02458 93.70905 32.20189 -0.000000      0.000000 
1 1 1 31  0  6  o 111.9537 26.41765  64.46738       17.12253  48.32073       28.23998  73.85416       21.53184  85.66369 43.72252 138.2437 29.66329 -0.000000      0.000000 
1 1 1 31  0  7  o 53.76589 22.68615  16.10791       12.83575  11.25228       23.48712  18.17568       15.32704  51.06602 32.97462 56.46577 31.16600 -0.000000      0.000000 
1 1 1 31  0  8  f 43.64039 19.56254  6.270468       11.47079  -1.549252      16.69772  13.25870       15.78502  37.64057 25.42002 49.64021 29.74212 -0.000000      0.000000 
1 1 1 31  0  9  o 116.1004 22.15983  64.08929       20.49871  6.018512       27.97113  131.4611       30.12800  48.55554 32.82397 183.6452 29.77951 -0.000000      0.000000 
1 1 1 31  0  10 o 52.80990 21.85869  15.07734       10.86568  24.96243       19.19916  10.41924       13.17942  61.05799 34.43293 44.56181 26.93665 -0.000000      0.000000 
1 1 1 31  0  11 o 80.72172 27.33916  42.93679       15.18173  43.44247       21.98471  42.47581       20.99020  80.39271 39.03758 81.05073 38.28559 -0.000000      0.000000 
1 1 1 31  0  12 o 36.91092 18.00685  -2.123390      13.12811  -0.5929007E-03 16.64215  -5.620614      21.36077  36.59113 24.89931 37.23071 26.01942 -0.000000      0.000000 
1 1 1 31  0  13 o 52.95513 20.19032  10.75958       12.06859  36.44643       16.88078  -16.09648      17.26069  76.48996 34.44591 29.42031 21.07310 -0.000000      0.000000 
1 1 1 31  0  14 o 68.27415 35.30532  35.32957       18.55603  35.32957       18.55603  0.000000       0.000000  68.27415 35.30532 68.27415 35.30532 -0.000000      0.000000 
1 1 1 31  0  15 o 28.41657 20.19908  -9.929857      14.73794  -9.929857      14.73794  0.000000       0.000000  28.41657 20.19908 28.41657 20.19908 -0.000000      0.000000 
1 1 1 31  1  0  o 74.28288 19.54142  20.87964       9.498587  6.155332       34.85207  22.06109       9.872308  70.73000 33.08369 77.83575 20.80715 -7.105751      39.08284 
1 1 1 31  1  1  o 77.35374 16.44029  21.99055       8.793489  32.99983       12.81207  12.18565       12.09098  93.76971 23.01663 60.93777 23.48122 32.83194       32.88058 
1 1 1 31  1  2  o 80.42072 16.92068  24.48857       8.610039  27.62551       13.63012  22.40567       11.10659  83.71152 25.17735 77.12992 22.61281 6.581604       33.84136 
1 1 1 31  1  3  f 106.5263 16.44496  39.88758       9.926520  56.77505       16.77484  30.78758       12.31393  122.7834 23.70244 90.26916 22.80222 32.51427       32.88992 
1 1 1 31  1  4  o 83.67732 17.21220  25.95936       8.946706  35.74506       14.82073  20.34887       11.22209  94.42638 25.60074 72.92827 23.01394 21.49811       34.42440 
1 1 1 31  1  5  o 81.58414 16.45174  22.91912       7.679219  34.56386       14.96301  18.75535       8.947416  91.80118 26.04712 71.36710 20.10439 20.43408       32.90348 
1 1 1 31  1  6  o 61.10263 18.52781  9.044706       9.614711  19.96968       23.08416  6.751672       10.57570  70.74023 30.37326 51.46503 21.22695 19.27521       37.05561 
1 1 1 31  1  7  o 63.62218 17.31704  13.86530       7.590219  17.52389       19.73776  13.23037       8.222507  67.19203 28.44063 60.05232 19.76485 7.139709       34.63407 
1 1 1 31  1  8  o 71.97511 17.10860  12.96459       9.462761  44.79901       17.24435  -0.7517107     11.31923  100.0110 27.81801 43.93920 19.92423 56.07183       34.21720 
1 1 1 31  1  9  o 65.48231 17.72237  14.38007       9.521503  31.47331       16.66835  6.100885       11.60044  80.62535 28.12565 50.33926 21.57030 30.28609       35.44474 
1 1 1 31  1  10 o 92.06707 16.74655  34.06590       9.204487  48.56134       15.05946  25.42133       11.62963  107.2082 24.07632 76.92597 23.28345 30.28220       33.49311 
1 1 1 31  1  11 o 64.53413 17.04402  18.73221       8.563486  20.54864       15.03499  17.85999       10.41860  64.89558 25.82960 64.17268 22.24467 0.7229004      34.08803 
1 1 1 31  1  12 o 43.54624 14.24263  -0.4387274     9.044170  -12.30739      15.79214  5.353941       11.03264  40.56149 19.80663 46.53100 20.47212 -5.969517      28.48527 
1 1 1 31  1  13 o 61.49464 17.17172  20.19478       9.946701  12.25515       15.74738  25.46522       12.83014  53.41557 23.92053 69.57372 24.64307 -16.15816      34.34345 
1 1 1 31  1  14 o 54.80588 16.98428  15.31694       10.70349  9.148687       14.49451  22.71453       15.87331  49.22777 22.40838 60.38400 25.52895 -11.15623      33.96856 
1 1 1 31  1  15 o 51.16965 16.17888  13.37867       10.33086  18.32398       14.30155  7.982389       14.93940  55.24200 23.81492 47.09729 21.90603 8.144711       32.35776 
1 1 1 31  2  0  o 130.7099 18.00731  67.44575       13.61214  88.38081       18.97740  45.26080       19.53569  159.0982 19.94459 102.3216 29.98777 56.77656       36.01463 
1 1 1 31  2  1  o 90.81808 21.40334  32.96045       10.62410  41.00374       36.25296  32.20478       11.11197  87.02072 37.71460 94.61545 20.24895 -7.594727      42.80667 
1 1 1 31  2  2  o 77.20982 16.98714  22.36604       8.210263  25.29493       15.05219  21.12558       9.795798  78.74216 26.75646 75.67749 20.93666 3.064674       33.97429 
1 1 1 31  2  3  o 118.3756 15.05357  47.13851       9.720574  61.94671       17.86105  40.90667       11.58681  127.2022 24.36543 109.5491 17.68516 17.65315       30.10713 
1 1 1 31  2  4  o 59.25734 15.30084  12.01244       8.296741  -9.505938      16.70132  19.06266       9.559766  47.02505 22.27328 71.48962 20.98483 -24.46457      30.60168 
1 1 1 31  2  5  o 64.01331 20.08559  10.25513       9.289725  19.12607       37.25938  9.667130       9.592664  73.33963 34.27294 54.68697 20.95444 18.65266       40.17117 
1 1 1 31  2  6  o 56.84118 15.63168  11.04660       8.029893  -11.24741      20.01364  15.32403       8.766438  49.57481 23.73129 64.10755 20.35248 -14.53274      31.26336 
1 1 1 31  2  7  o 45.02100 14.79306  -1.635484      8.474540  -18.25433      20.39399  1.833098       9.317038  46.61818 22.70761 43.42381 18.96583 3.194363       29.58612 
1 1 1 31  2  8  o 65.23810 15.38189  18.43558       8.541704  -6.168700      18.60190  25.00952       9.615345  49.35161 23.41319 81.12460 19.95576 -31.77299      30.76377 
1 1 1 31  2  9  o 49.19495 14.83875  6.355737       6.597533  1.394871       16.60464  7.285738       7.189397  50.92610 23.47920 47.46381 18.15162 3.462284       29.67750 
1 1 1 31  2  10 o 53.17757 15.30069  9.943775       7.799153  5.895306       12.25962  12.69611       10.10839  49.62138 21.71192 56.73375 21.56471 -7.112370      30.60138 
1 1 1 31  2  11 o 71.42144 15.34544  24.00342       8.153345  11.57565       13.67710  30.85464       10.15503  54.87336 23.46489 87.96952 19.78205 -33.09616      30.69089 
1 1 1 31  2  12 o 48.39359 15.86283  4.732057       8.878247  5.364951       22.49564  4.615289       9.662610  52.60421 25.17575 44.18296 19.30541 8.421246       31.72566 
1 1 1 31  2  13 o 47.61349 14.63839  6.847662       8.537488  -6.354248      14.80933  13.41931       10.44850  40.97581 19.81571 54.25119 21.55151 -13.27538      29.27678 
1 1 1 31  2  14 o 52.20195 17.09309  10.19815       12.03776  28.43474       20.10252  0.2990683E-02  15.03058  61.04810 27.20469 43.35579 20.70267 17.69231       34.18619 
1 1 1 31  3  0  o 57.95557 15.76696  10.05867       8.715366  -5.663342      15.38674  17.48560       10.57541  47.63962 22.18270 68.27153 22.41241 -20.63191      31.53393 
1 1 1 31  3  1  o 40.54089 13.15992  -4.718163      7.556307  -20.26772      13.93303  1.760963       8.993834  37.55536 18.39478 43.52643 18.82462 -5.971073      26.31984 
1 1 1 31  3  2  o 94.24088 19.57466  39.11842       10.73197  31.73524       31.50074  40.08791       11.41485  80.20577 34.95625 108.2760 17.62754 -28.07022      39.14933 
1 1 1 31  3  3  o 59.82564 17.39208  10.03096       8.070397  14.87469       19.88320  9.075579       8.830512  66.36002 28.33223 53.29126 20.17974 13.06876       34.78415 
1 1 1 31  3  4  o 55.42349 17.18265  6.258794       9.318619  6.079502       20.96049  6.302961       10.40327  60.14098 27.20605 50.70600 20.99533 9.434982       34.36529 
1 1 1 31  3  5  o 45.62032 15.40444  -11.25631      8.036248  11.25819       19.46836  -15.88052      8.823010  62.27039 27.30057 28.97024 14.27814 33.30016       30.80887 
1 1 1 31  3  6  o 44.72462 14.26955  -0.1342863     7.288012  3.396404       13.73716  -1.517329      8.597754  50.88233 22.59236 38.56691 17.43748 12.31543       28.53910 
1 1 1 31  3  7  o 43.31305 13.75652  0.3042251      7.345032  -2.784278      12.06608  2.122447       9.257964  43.28314 19.97622 43.34296 18.91873 -0.5982208E-01 27.51305 
1 1 1 31  3  8  o 68.59944 16.07128  21.23929       8.490055  7.433092       17.41771  25.54186       9.723394  55.86976 25.07863 81.32912 20.10487 -25.45936      32.14255 
1 1 1 31  3  9  o 49.30526 15.02109  6.281269       7.922304  -6.617538      17.61543  9.551709       8.869959  46.75515 22.34983 51.85537 20.07530 -5.100220      30.04218 
1 1 1 31  3  10 o 51.34976 15.56081  8.388570       7.471512  5.498405       18.17966  8.975950       8.195651  52.75542 24.40827 49.94410 19.30780 2.811325       31.12161 
1 1 1 31  3  11 o 66.29733 17.14903  20.12894       8.055920  25.43525       17.56023  18.71448       9.066258  66.48071 27.37842 66.11395 20.65864 0.3667679      34.29806 
1 1 1 31  3  12 o 49.85514 14.90120  9.430867       8.272440  -25.03839      24.55307  13.84470       8.786139  43.41938 21.78129 56.29090 20.34107 -12.87152      29.80241 
1 1 1 31  3  13 o 44.79585 14.62832  4.899943       7.229786  -5.932977      24.29374  5.952588       7.572906  46.85130 23.20134 42.74039 17.82271 4.110912       29.25664 
1 1 1 31  3  14 o 38.65013 13.25392  -4.129748      8.661981  -5.720283      16.74498  -3.548646      10.12137  41.40848 20.25732 35.89178 17.09696 5.516693       26.50783 
1 1 1 31  4  0  o 81.20264 16.78384  28.93663       10.60371  5.148623       18.31370  40.93332       13.00552  57.61895 25.80000 104.7863 21.47440 -47.16739      33.56769 
1 1 1 31  4  1  o 133.4481 20.31233  76.54778       16.06006  64.15495       23.21324  87.92584       22.24256  116.6497 32.21233 150.2464 24.75336 -33.59668      40.62466 
1 1 1 31  4  2  o 56.36386 16.83519  8.769229       8.188440  4.685501       20.91453  9.508540       8.898836  58.99350 26.87833 53.73423 20.27930 5.259270       33.67038 
1 1 1 31  4  3  o 95.86382 17.90738  47.36700       11.00121  11.43872       34.27866  51.49250       11.61566  68.18862 32.17969 123.5390 15.72148 -55.35040      35.81477 
1 1 1 31  4  4  o 66.65412 13.92800  16.93608       7.323057  1.177484       11.51626  27.63379       9.488513  46.19003 20.58665 87.11821 18.76556 -40.92818      27.85600 
1 1 1 31  4  5  o 87.71120 15.71645  34.56958       11.18388  1.423241       18.54742  53.50699       14.01929  53.85329 24.82388 121.5691 19.28219 -67.71583      31.43291 
1 1 1 31  4  6  o 39.05374 13.57272  -7.800660      6.682882  -7.118105      18.59710  -7.901869      7.161234  48.69484 23.18999 29.41264 14.11025 19.28219       27.14544 
1 1 1 31  4  7  o 50.41917 15.74007  3.423261       7.442895  14.53817       16.88753  0.7437528      8.291643  61.08693 26.09662 39.75142 17.60585 21.33551       31.48015 
1 1 1 31  4  8  o 63.46298 15.16637  18.29158       8.275564  -4.095658      18.05836  24.24296       9.310793  48.32598 22.96783 78.59998 19.81297 -30.27399      30.33274 
1 1 1 31  4  9  o 61.12607 17.54630  13.60411       7.767512  27.01443       20.54015  11.36632       8.390605  68.25398 28.95835 53.99815 19.82181 14.25583       35.09259 
1 1 1 31  4  10 o 61.53423 16.18764  15.16824       6.389266  21.66522       18.64066  14.30334       6.801264  62.71168 27.11148 60.35679 17.69536 2.354893       32.37527 
1 1 1 31  4  11 o 37.63026 12.90162  -4.526680      6.988534  -9.579784      17.19660  -3.527052      7.648613  42.39338 20.69397 32.86714 15.41321 9.526237       25.80325 
1 1 1 31  4  12 o 72.73790 18.65116  27.34249       8.506039  58.42915       33.44361  25.19245       8.795272  68.10308 32.03074 77.37271 19.11793 -9.269630      37.30232 
1 1 1 31  4  13 o 43.23284 14.74049  2.695965       7.462939  -11.72290      33.50206  3.448820       7.655292  47.45133 24.00664 39.01436 17.11166 8.436970       29.48097 
1 1 1 31  5  0  o 45.92476 13.47791  4.566536       6.288501  -5.512231      12.25508  8.168859       7.326622  41.93953 19.61740 49.90998 18.48712 -7.970451      26.95582 
1 1 1 31  5  1  o 120.3330 15.68108  63.90479       11.34834  21.35526       17.02258  97.94391       15.22534  69.91192 27.59177 170.7541 14.90904 -100.8421      31.36217 
1 1 1 31  5  2  o 93.30939 16.70539  33.43589       8.669873  40.79074       16.28122  30.52485       10.24293  95.92672 27.15372 90.69205 19.46679 5.234673       33.41079 
1 1 1 31  5  3  o 47.14023 15.29641  -2.780594      7.549538  12.55175       17.22974  -6.423735      8.398709  60.67419 26.14816 33.60626 15.88062 27.06793       30.59282 
1 1 1 31  5  4  o 94.37239 15.71876  50.15452       11.37910  -10.24173      29.91701  60.36995       12.30386  56.05609 27.34822 132.6887 15.50462 -76.63260      31.43753 
1 1 1 31  5  5  o 46.96440 14.78756  3.593493       7.667880  -14.29424      19.97468  6.685085       8.304115  46.42856 22.58337 47.50024 19.09657 -1.071674      29.57512 
1 1 1 31  5  6  o 65.45320 17.42962  19.70100       9.831377  10.29744       18.44047  23.43530       11.62065  57.45915 25.79739 73.44726 23.44485 -15.98811      34.85924 
1 1 1 31  5  7  o 93.57772 18.41934  38.44067       9.300076  48.79467       21.71042  36.11371       10.29221  89.19650 32.00669 97.95894 18.23899 -8.762436      36.83869 
1 1 1 31  5  8  o 39.38663 13.78657  -6.112193      6.893098  -7.301668      21.32623  -5.973430      7.284083  48.22503 23.42885 30.54824 14.53845 17.67679       27.57314 
1 1 1 31  5  9  o 58.04644 15.15516  15.42674       6.975268  1.264344       21.11633  17.16134       7.390096  50.52680 24.23688 65.56607 18.20135 -15.03927      30.31032 
1 1 1 31  5  10 o 38.83858 13.22204  -0.5942750     6.012438  -25.21258      24.05815  1.045723       6.209475  42.98759 21.56412 34.68956 15.30614 8.298035       26.44408 
1 1 1 31  5  11 f 51.97421 13.90877  12.26590       7.417563  -15.97480      18.16069  17.92043       8.126300  39.99761 19.85130 63.95081 19.48697 -23.95321      27.81754 
1 1 1 31  5  12 o 50.38987 25.30784  4.907403       33.63708  4.907403       33.63708  0.000000       0.000000  50.38987 25.30784 ?        ?        ?              ?        
1 1 1 31  6  0  o 47.88836 14.53834  5.405231       7.057528  -2.552716      15.39348  7.523179       7.941342  47.25395 22.06471 48.52277 18.93678 -1.268826      29.07668 
1 1 1 31  6  1  o 39.76081 12.75684  -2.280462      7.021064  -23.77527      14.52987  4.267443       8.019480  35.87162 17.79550 43.65000 18.28299 -7.778381      25.51367 
1 1 1 31  6  2  o 35.87783 11.98452  -6.638163      6.880228  -18.76133      12.36069  -1.195906      8.281788  34.18317 16.85756 37.57249 17.03929 -3.389328      23.96904 
1 1 1 31  6  3  o 58.38663 14.71210  14.39318       7.101958  -3.131301      17.34579  17.92257       7.784335  48.34167 22.83721 68.43160 18.55384 -20.08993      29.42419 
1 1 1 31  6  4  o 56.64555 14.07184  13.64078       6.513930  -8.064384      18.02027  16.90320       6.986342  46.15226 22.20363 67.13884 17.29350 -20.98658      28.14367 
1 1 1 31  6  5  o 65.86203 16.01639  18.53422       7.013305  19.08635       16.16393  18.40618       7.784190  63.00392 26.13572 68.72014 18.52090 -5.716217      32.03279 
1 1 1 31  6  6  o 48.57459 15.55130  5.068590       7.034652  8.004933       20.77464  4.688299       7.476322  54.69548 25.57061 42.45370 17.70639 12.24178       31.10261 
1 1 1 31  6  7  o 49.86734 15.85655  7.146834       9.248651  -2.320789      21.61406  9.268882       10.23277  49.45065 23.92018 50.28403 20.82175 -0.8333778     31.71309 
1 1 1 31  6  8  o 44.83635 14.25856  5.102754       6.158393  -11.18761      23.20272  6.337316       6.387488  46.41758 22.92927 43.25512 16.95508 3.162457       28.51712 
1 1 1 31  6  9  o 47.86578 14.49958  8.399821       6.612838  -4.817198      21.15310  9.831431       6.961769  46.31913 22.68260 49.41243 18.06794 -3.093300      28.99915 
1 1 1 31  6  10 o 57.90858 14.40727  17.52955       6.898355  -5.918867      24.11217  19.61989       7.199275  46.36164 22.98665 69.45553 17.37502 -23.09389      28.81453 
1 1 1 31  6  11 o 41.10641 14.83229  -5.509469      8.543453  4.918521       36.58799  -6.110836      8.786345  50.09849 25.31527 32.11432 15.46365 17.98417       29.66459 
1 1 1 31  7  0  o 52.93678 15.54771  5.373325       9.804194  21.56458       12.99298  -16.03575      14.94058  67.29539 24.67171 38.57818 18.92702 28.71721       31.09542 
1 1 1 31  7  1  o 62.81202 16.71712  14.17519       9.771931  -0.9392735     13.07896  33.27426       14.70222  44.09703 20.50592 81.52702 26.40748 -37.42999      33.43423 
1 1 1 31  7  2  o 49.55470 15.90607  4.671903       10.24124  0.7799532      14.00761  9.141393       15.01099  46.06814 21.35335 53.04126 23.58066 -6.973125      31.81215 
1 1 1 31  7  3  o 47.29794 14.15641  6.495581       7.347953  -8.876913      15.69689  10.80950       8.315293  42.16320 20.39257 52.43269 19.64074 -10.26949      28.31282 
1 1 1 31  7  4  o 38.68305 13.40003  -6.260602      6.888959  -0.9831333     17.76509  -7.194652      7.473769  47.50618 22.63532 29.85992 14.34869 17.64626       26.80005 
1 1 1 31  7  5  o 42.53960 13.19406  4.239199       6.004083  -19.44613      18.73386  6.950566       6.338431  40.60047 20.15248 44.47873 17.03555 -3.878262      26.38811 
1 1 1 31  7  6  o 47.14236 14.91300  5.752247       5.952698  11.36169       19.16402  5.153231       6.262473  53.38348 24.82351 40.90126 16.53431 12.48222       29.82600 
1 1 1 31  7  7  o 37.38995 13.00510  -2.668418      5.649493  -5.739999      19.87571  -2.398444      5.892543  45.04575 22.04373 29.73415 13.80596 15.31160       26.01020 
1 1 1 31  7  8  o 48.01227 23.42254  1.981794       21.93586  1.981794       21.93586  0.000000       0.000000  48.01227 23.42254 ?        ?        ?              ?        
1 1 1 31  7  9  o 51.14009 15.29154  12.87451       8.161484  -0.9869753     23.00488  14.87037       8.729299  46.41057 22.90807 55.86962 20.26190 -9.459045      30.58307 
1 1 1 31  8  0  o 44.46364 13.45250  4.939521       6.253269  1.602070       7.987903  10.22246       10.04993  38.39992 17.12773 50.52736 20.74897 -12.12744      26.90500 
1 1 1 31  8  1  o 57.15853 14.79613  13.17401       7.387743  3.304621       10.15279  24.28030       10.77022  42.75359 19.17211 71.56348 22.54178 -28.80989      29.59226 
1 1 1 31  8  2  o 48.52666 14.66653  8.598454       7.707289  4.443533       12.32525  11.26642       9.876525  45.49408 20.69135 51.55924 20.79175 -6.065155      29.33307 
1 1 1 31  8  3  o 51.54640 15.36551  9.761550       8.029307  19.31184       12.93494  3.774698       10.24131  60.18473 23.95685 42.90808 19.24746 17.27665       30.73101 
1 1 1 31  8  4  o 36.00198 12.37366  -7.822913      8.102388  -14.98393      14.77973  -4.746102      9.687900  36.90644 18.24396 35.09753 16.72089 1.808910       24.74732 
1 1 1 31  8  5  o 54.65098 15.10983  14.92730       7.549081  7.576926       15.56592  17.18777       8.632177  48.27574 22.42300 61.02621 20.25925 -12.75047      30.21966 
1 1 1 31  8  6  o 47.53115 14.59596  8.765034       7.217566  11.41511       13.43916  7.690856       8.556208  49.99143 22.26306 45.07087 18.88186 4.920563       29.19192 
1 1 1 31  8  7  o 43.05112 13.85469  5.252251       7.124936  -3.180213      18.20272  6.777947       7.742715  43.04883 21.07268 43.05342 17.99310 -0.4585266E-02 27.70938 
1 1 1 31  9  0  o 31.97021 10.74895  -3.263156      4.924479  -3.791301      5.771722  -1.849850      9.441635  27.70944 13.11559 36.23099 17.03353 -8.521549      21.49790 
1 1 1 31  9  1  o 56.62455 13.64431  12.37632       6.536758  1.232160       8.683259  26.95191       9.930519  37.74777 17.24508 75.50133 21.14890 -37.75356      27.28861 
1 1 1 31  9  2  o 40.39024 12.93016  3.036189       6.800488  -0.1348056     10.16724  5.603274       9.147989  38.25875 17.88702 42.52173 18.67647 -4.262978      25.86032 
1 1 1 32  0  0  o 58.27187 24.32286  16.34507       10.60896  27.06123       33.03385  15.11269       11.20238  63.24145 40.15166 53.30228 27.46361 -0.000000      0.000000 
1 1 1 32  0  1  o 41.56600 24.91593  7.902756       11.08820  0.000000       0.000000  7.902756       11.08820  41.56600 24.91593 41.56600 24.91593 -0.000000      0.000000 
1 1 1 32  0  2  o 90.56061 27.48867  40.74097       13.12522  57.25855       34.02451  37.85330       14.22634  86.34486 46.85680 94.77637 28.75670 -0.000000      0.000000 
1 1 1 32  0  3  o 36.47186 19.18007  -10.66039      8.210961  8.128326       32.71026  -11.92391      8.482559  52.30308 35.39740 20.64064 14.78258 -0.000000      0.000000 
1 1 1 32  0  4  o 48.31666 20.23674  11.88448       11.07958  0.000000       18.99092  18.01696       13.64187  40.41961 27.24074 56.21372 29.93402 -0.000000      0.000000 
1 1 1 32  0  5  o 86.68375 26.75274  39.14328       13.18925  52.34467       26.38336  34.74498       15.22870  88.93250 42.81905 84.43499 32.08374 -0.000000      0.000000 
1 1 1 32  0  6  o 45.21715 19.98477  9.751865       11.35867  3.487296       18.76320  13.37569       14.27068  41.80101 27.83055 48.63329 28.68840 -0.000000      0.000000 
1 1 1 32  0  7  o 34.14729 16.97847  -9.434210      12.58729  -10.08168      21.75447  -9.108353      15.43305  36.85292 25.86291 31.44167 22.00417 -0.000000      0.000000 
1 1 1 32  0  8  o 80.51617 25.84590  41.10357       14.07314  37.35333       23.58743  43.17647       17.53638  69.83981 38.62111 91.19252 34.35770 -0.000000      0.000000 
1 1 1 32  0  9  o 44.36497 19.51764  9.489839       11.10382  0.000000       16.06019  18.18035       15.36894  36.25647 24.61166 52.47347 30.29882 -0.000000      0.000000 
1 1 1 32  0  10 o 46.79025 20.79681  13.98803       12.56122  7.727326       20.35188  17.84053       15.96484  42.75991 28.63007 50.82059 30.17199 -0.000000      0.000000 
1 1 1 32  0  11 o 36.76178 17.86790  -0.2453712E-01 12.78393  4.575072       18.46724  -4.256895      17.71465  39.28783 26.59120 34.23573 23.87373 -0.000000      0.000000 
1 1 1 32  0  12 o 30.75917 21.28221  -3.040488      13.37185  -3.040488      13.37185  0.000000       0.000000  30.75917 21.28221 30.75917 21.28221 -0.000000      0.000000 
1 1 1 32  0  13 o 56.97551 32.90912  28.09488       18.14036  28.09488       18.14036  0.000000       0.000000  56.97551 32.90912 56.97551 32.90912 -0.000000      0.000000 
1 1 1 32  1  0  o 46.20339 18.69946  5.386181       8.020059  0.000000       0.000000  5.386181       8.020059  ?        ?        46.20339 18.69946 ?              ?        
1 1 1 32  1  1  o 51.74404 15.12342  4.961458       7.684753  14.34912       12.33709  -0.9902490     9.823246  61.96495 23.75876 41.52313 18.71879 20.44181       30.24684 
1 1 1 32  1  2  o 70.75412 16.51596  18.48734       8.186135  29.29051       13.25445  11.82526       10.40856  83.85043 24.73685 57.65780 21.89057 26.19263       33.03193 
1 1 1 32  1  3  o 111.1399 16.63548  48.44873       10.58216  53.46048       16.54134  44.97654       13.76826  114.3742 24.88939 107.9055 22.07883 6.468658       33.27096 
1 1 1 32  1  4  o 65.33378 15.56959  17.57927       8.243321  4.364126       14.17332  24.33468       10.13354  51.64030 22.93764 79.02726 21.05974 -27.38696      31.13917 
1 1 1 32  1  5  o 43.77518 14.09516  -0.6705267     7.821408  1.465238       12.89729  -1.912891      9.836632  47.45898 21.41665 40.09138 18.33089 7.367596       28.19032 
1 1 1 32  1  6  o 44.67513 14.43337  -0.6037369     8.019153  4.291303       14.06661  -2.960566      9.760574  50.54515 22.62346 38.80510 17.92954 11.74005       28.86675 
1 1 1 32  1  7  o 69.36160 17.25565  20.85124       8.595795  26.29273       14.41588  17.84923       10.70751  73.94578 26.12910 64.77741 22.54550 9.168365       34.51129 
1 1 1 32  1  8  o 74.47112 17.61284  24.58973       8.714959  32.83177       15.63075  20.87180       10.49816  79.73202 27.26499 69.21023 22.30400 10.52179       35.22567 
1 1 1 32  1  9  o 55.49325 14.66578  12.47165       7.522352  0.8734893      12.32295  19.36044       9.497118  44.10006 20.29338 66.88644 21.17827 -22.78638      29.33156 
1 1 1 32  1  10 o 75.10223 16.78404  27.31415       8.446659  29.01833       12.11319  25.70124       11.78436  77.51425 23.82317 72.69020 23.64893 4.824051       33.56807 
1 1 1 32  1  11 o 53.11870 16.66582  9.815784       8.044480  25.32316       20.84005  7.100535       8.720357  60.80825 27.35234 45.42916 19.04857 15.37909       33.33165 
1 1 1 32  1  12 o 42.70708 14.78993  -5.867609      12.26285  -1.642074      19.82502  -8.486257      15.60671  45.52743 22.22282 39.88674 19.52215 5.640690       29.57986 
1 1 1 32  2  0  o 71.21175 16.41479  17.80693       7.942069  31.24355       13.69654  11.00044       9.748261  86.31637 25.05578 56.10713 21.21296 30.20924       32.82958 
1 1 1 32  2  1  o 80.61571 17.69235  33.40256       11.19643  -17.64537      36.95572  38.56182       11.74861  59.25048 29.20575 101.9809 19.97751 -42.73045      35.38470 
1 1 1 32  2  2  o 44.48508 14.26695  -0.3861880     7.106839  4.029043       14.23461  -1.852171      8.202254  51.67239 22.96786 37.29777 16.93107 14.37462       28.53390 
1 1 1 32  2  3  o 58.21596 16.25100  7.094128       8.414301  25.40351       14.84049  -1.580360      10.21488  75.16391 26.51631 41.26801 18.79535 33.89590       32.50200 
1 1 1 32  2  4  o 66.52180 15.13033  19.36060       8.499984  -3.747427      17.03822  27.01729       9.807607  48.71241 22.89524 84.33120 19.78674 -35.61879      30.26065 
1 1 1 32  2  5  o 60.01402 16.66611  13.28553       7.755539  16.29755       16.87786  12.47931       8.732015  62.76565 26.41851 57.26238 20.32485 5.503273       33.33222 
1 1 1 32  2  6  o 50.43936 14.86465  6.404058       6.797142  13.32617       12.76648  3.665540       8.029892  58.26777 23.58896 42.61095 18.09399 15.65681       29.72930 
1 1 1 32  2  7  o 67.07375 17.50140  20.30567       8.639789  21.22406       19.33593  20.07656       9.657484  64.77168 27.80405 69.37581 21.26337 -4.604134      35.00280 
1 1 1 32  2  8  o 71.10231 18.20452  23.70890       8.955136  30.64494       20.67332  22.10680       9.935684  70.36740 29.40412 71.83721 21.47130 -1.469810      36.40905 
1 1 1 32  2  9  o 55.71108 16.63737  12.69716       8.395095  14.68395       19.91752  12.26794       9.257611  57.10641 26.10036 54.31575 20.63927 2.790661       33.27474 
1 1 1 32  2  10 o 54.20192 16.51019  11.84800       8.414949  18.64030       18.69141  10.12135       9.424020  58.13970 26.04670 50.26413 20.29568 7.875568       33.02037 
1 1 1 32  2  11 o 56.45403 18.24456  14.48374       11.61462  36.78956       24.49481  8.014033       13.19190  64.65663 29.31495 48.25142 21.72761 16.40521       36.48912 
1 1 1 32  2  12 o 55.32935 18.17869  18.15612       13.55741  33.62416       23.69739  10.63002       16.52981  60.89494 28.06613 49.76376 23.11171 11.13119       36.35738 
1 1 1 32  3  0  o 71.83940 16.96606  20.08762       8.163355  27.86983       14.27524  16.30607       9.951000  79.29187 26.03989 64.38693 21.75576 14.90494       33.93212 
1 1 1 32  3  1  o 50.62145 14.84576  6.845871       7.658757  -1.460320      13.47112  10.81293       9.309731  46.16898 21.23517 55.07391 20.75220 -8.904930      29.69152 
1 1 1 32  3  2  o 91.01654 18.12079  31.93839       9.247416  47.66611       18.53725  26.72772       10.66987  99.79867 29.20087 82.23441 21.46537 17.56425       36.24159 
1 1 1 32  3  3  o 52.63831 15.74859  8.229799       8.127649  -3.686028      19.30367  10.79736       8.960616  50.71635 23.99966 54.56026 20.39826 -3.843914      31.49718 
1 1 1 32  3  4  o 59.40303 17.45197  12.78108       9.225727  16.38068       18.87254  11.65078       10.57546  62.80813 27.21622 55.99793 21.85322 6.810200       34.90395 
1 1 1 32  3  5  o 67.84841 17.41107  20.95063       8.799841  16.03015       21.36335  21.95609       9.657174  62.07072 27.82430 73.62611 20.93775 -11.55539      34.82213 
1 1 1 32  3  6  o 72.56688 16.16152  25.45316       8.546168  13.75700       17.63266  29.04436       9.770483  58.74731 25.86319 86.38645 19.38749 -27.63914      32.32304 
1 1 1 32  3  7  o 63.12460 13.93271  17.99832       7.617983  -3.723489      14.39396  26.45005       8.978528  43.76341 20.71371 82.48580 18.63930 -38.72239      27.86541 
1 1 1 32  3  8  o 58.69203 14.06832  13.94663       7.189667  0.3702486      11.08363  23.80927       9.446839  42.09638 19.32488 75.28768 20.45042 -33.19130      28.13664 
1 1 1 32  3  9  o 51.96112 13.44349  10.74905       7.337651  -22.98245      16.95267  18.52523       8.139608  37.47920 18.69513 66.44305 19.32362 -28.96384      26.88699 
1 1 1 32  3  10 o 50.97020 14.93595  8.023280       7.240438  21.07177       12.64490  1.658193       8.831561  62.67326 24.04785 39.26714 17.72092 23.40612       29.87190 
1 1 1 32  3  11 o 45.49725 15.63406  2.210513       10.48868  -14.06141      36.07379  3.713161       10.96228  48.25803 24.46918 42.73648 19.46673 5.521553       31.26811 
1 1 1 32  3  12 o 46.12718 15.32065  6.034095       11.09194  -4.249408      19.30226  11.10406       13.55314  43.24876 21.27718 49.00561 22.04928 -5.756847      30.64130 
1 1 1 32  4  0  o 56.05833 18.18000  5.160834       7.746768  25.94531       28.44256  3.495437       8.051150  69.43457 31.52283 42.68209 18.12070 26.75248       36.35999 
1 1 1 32  4  1  o 67.61422 17.82554  16.60218       7.913882  30.41358       18.74586  13.60679       8.729977  76.06995 29.25818 59.15850 20.37053 16.91145       35.65108 
1 1 1 32  4  2  o 72.05302 16.71385  24.08178       8.665354  15.34158       18.19702  26.64498       9.854395  61.49797 26.68659 82.60808 20.13050 -21.11011      33.42770 
1 1 1 32  4  3  o 69.94362 17.77244  20.89036       8.315665  25.87828       20.20436  19.87311       9.124310  69.54903 29.06599 70.33821 20.45987 -0.7891769     35.54488 
1 1 1 32  4  4  o 67.70892 14.70825  20.90131       8.300451  0.1550266      15.03826  29.99099       9.954089  47.53607 22.06598 87.88178 19.45309 -40.34571      29.41649 
1 1 1 32  4  5  f 53.91779 15.81749  10.61350       8.840629  1.861838       14.99940  15.27211       10.94351  48.15186 22.24048 59.68372 22.49740 -11.53186      31.63498 
1 1 1 32  4  6  o 39.62637 12.88244  -0.2982359     6.528662  -3.140204      12.40596  0.7902763      7.677812  41.52647 19.52381 37.72626 16.81220 3.800205       25.76489 
1 1 1 32  4  7  o 64.18326 16.47802  19.56544       7.864081  18.54247       17.52871  19.82322       8.799339  59.87182 26.08549 68.49469 20.14068 -8.622868      32.95603 
1 1 1 32  4  8  o 36.03005 12.68174  -7.784829      6.632013  -9.507215      18.50169  -7.530892      7.104100  43.52405 21.29251 28.53605 13.78169 14.98800       25.36348 
1 1 1 32  4  9  o 35.87201 12.50920  -8.034597      7.459676  -14.10180      17.70561  -6.725188      8.225347  40.45906 19.99413 31.28495 15.03846 9.174118       25.01840 
1 1 1 32  4  10 o 41.54039 15.03142  -8.768907      9.555852  0.1857741E-02  36.67896  -9.407563      9.897651  50.70019 25.58670 32.38058 15.78276 18.31960       30.06285 
1 1 1 32  4  11 o 53.44927 17.09987  16.37529       10.87649  14.77859       35.02436  16.54570       11.44220  51.54272 25.87823 55.35582 22.35934 -3.813103      34.19975 
1 1 1 32  5  0  o 56.09395 16.54581  9.522495       7.493507  21.22178       17.37000  6.847242       8.306201  65.22358 27.07789 46.96431 19.02218 18.25927       33.09162 
1 1 1 32  5  1  o 68.90062 15.16013  20.60419       6.994576  17.21980       12.19233  22.26448       8.539602  62.25749 23.67890 75.54374 18.93746 -13.28625      30.32026 
1 1 1 32  5  2  o 45.14954 13.98511  3.806756       6.903338  6.483401       11.67225  2.366808       8.561163  49.07237 21.33396 41.22670 18.08855 7.845669       27.97023 
1 1 1 32  5  3  o 94.75415 16.25680  39.95925       8.816092  37.18358       16.62457  41.04524       10.39870  82.98378 28.11965 106.5245 16.32237 -23.54075      32.51361 
1 1 1 32  5  4  o 68.28708 17.70614  20.70027       8.305051  30.65078       18.26474  18.10671       9.324784  71.69277 28.48983 64.88138 21.03232 6.811394       35.41227 
1 1 1 32  5  5  o 61.75075 19.35333  11.60544       7.268551  58.58133       34.35265  9.403819       7.436928  73.89044 33.95774 49.61106 18.57628 24.27938       38.70667 
1 1 1 32  5  6  o 40.90332 13.64843  -2.698468      8.730751  -13.43249      15.94422  1.898430       10.43409  39.71687 19.49914 42.08977 19.10242 -2.372902      27.29686 
1 1 1 32  5  7  o 37.05806 13.05446  -7.053034      6.776663  -6.170056      19.63723  -7.172402      7.220210  45.17627 22.06595 28.93985 13.95597 16.23642       26.10892 
1 1 1 32  5  8  o 48.02685 15.61348  7.175366       9.539057  4.557600       20.27196  7.919838       10.81071  48.96030 23.55342 47.09340 20.50266 1.866905       31.22696 
1 1 1 32  5  9  o 42.67685 15.10750  -2.441143      8.999542  -4.983743      37.05931  -2.281804      9.277248  49.51635 25.07362 35.83735 16.86001 13.67900       30.21500 
1 1 1 32  5  10 o 42.75463 15.08573  -2.577753      9.068731  15.21449       28.29140  -4.615273      9.573923  51.28420 25.33061 34.22506 16.39137 17.05914       30.17146 
1 1 1 32  6  0  o 55.53929 15.96287  13.41970       8.471679  7.927221       15.51620  15.75243       10.11191  51.51557 23.34650 59.56301 21.77600 -8.047443      31.92575 
1 1 1 32  6  1  o 55.29506 15.43315  12.77212       6.847742  9.525933       17.85511  13.33193       7.414718  53.35754 24.50673 57.23257 18.76562 -3.875038      30.86629 
1 1 1 32  6  2  o 68.07211 16.51896  21.76881       7.655298  24.01010       16.25683  21.13021       8.677626  65.02623 26.50978 71.11800 19.71640 -6.091774      33.03793 
1 1 1 32  6  3  o 45.04462 13.54869  6.052436       6.538006  -11.28267      16.35262  9.350708       7.132918  40.99826 20.04858 49.09098 18.22972 -8.092720      27.09739 
1 1 1 32  6  4  o 42.45851 13.53889  3.536102       6.347173  -2.827974      15.69967  4.779533       6.939590  43.88326 21.00988 41.03376 17.08189 2.849495       27.07778 
1 1 1 32  6  5  o 37.06373 13.16495  -9.097534      6.609138  2.043437       18.87491  -10.65439      7.055830  47.86535 22.94810 26.26210 12.90925 21.60325       26.32990 
1 1 1 32  6  6  o 41.94122 15.01673  -7.835678      9.438937  2.044292       31.33655  -8.821518      9.898659  50.99079 25.43213 32.89165 15.97545 18.09914       30.03345 
1 1 1 32  6  7  o 43.90982 14.48436  4.140705       7.248192  1.673316       21.45903  4.458456       7.700773  47.35379 23.11567 40.46584 17.46001 6.887955       28.96872 
1 1 1 32  6  8  o 46.21439 16.13798  2.154801       9.857897  24.93575       33.53351  -0.1388630E-03 10.31361  53.86007 26.77277 38.56872 18.02653 15.29134       32.27595 
1 1 1 32  7  0  o 54.30711 16.06207  12.77324       8.589652  21.35462       13.84943  7.408657       10.95018  61.68547 24.71032 46.92876 20.52708 14.75671       32.12415 
1 1 1 32  7  1  o 50.97951 15.89736  10.71768       9.366418  8.394057       12.38337  13.82432       14.31861  48.39321 21.47046 53.56581 23.45044 -5.172600      31.79471 
1 1 1 32  7  2  o 48.36161 15.48220  7.294002       9.911528  13.70428       13.58575  -0.1574426E-03 14.49215  53.22234 23.07705 43.50088 20.64567 9.721455       30.96440 
1 1 1 32  7  3  o 46.52451 15.34201  2.549200       10.49677  15.69102       15.92108  -7.555555      13.96071  54.18866 24.17463 38.86036 18.89700 15.32830       30.68402 
1 1 1 32  7  4  o 45.45934 21.82233  1.688720       17.18928  1.688720       17.18928  0.000000       0.000000  45.45934 21.82233 ?        ?        ?              ?        
1 1 1 32  7  5  o 40.01651 13.86838  -5.368326      7.621974  11.76082       18.15041  -9.035675      8.398363  50.36240 23.65789 29.67061 14.47866 20.69179       27.73675 
1 1 1 32  8  0  o 39.50710 11.87182  3.618644       5.404786  -4.166072      8.568443  8.762790       6.965258  32.97797 15.71498 46.03623 17.79887 -13.05827      23.74364 
1 1 1 33  0  0  o 37.45895 17.98588  3.277369       7.819707  -22.02001      33.81397  4.706705       8.037583  40.97728 29.37391 33.94063 20.76394 -0.000000      0.000000 
1 1 1 33  0  1  o 25.28938 17.39448  -4.135313      8.619762  0.000000       0.000000  -4.135313      8.619762  25.28938 17.39448 25.28938 17.39448 -0.000000      0.000000 
1 1 1 33  0  2  o 58.08658 22.12052  21.68505       11.18378  4.340119       34.49271  23.72273       11.82248  48.34153 33.61972 67.83163 28.75732 -0.000000      0.000000 
1 1 1 33  0  3  o 41.17369 20.32101  1.003729       10.50506  12.95467       33.20839  -0.3251785     11.07374  50.76395 34.71257 31.58344 21.13793 -0.000000      0.000000 
1 1 1 33  0  4  o 48.41769 19.92473  14.32650       10.60085  -7.781238      26.40171  18.57576       11.57488  39.99600 28.15521 56.83939 28.20042 -0.000000      0.000000 
1 1 1 33  0  5  o 36.88823 17.81603  -4.705805      11.07588  13.21830       18.99456  -13.94006      13.63363  47.01637 30.08496 26.76009 19.09289 -0.000000      0.000000 
1 1 1 33  0  6  o 51.67070 21.72118  18.37720       11.68878  14.57389       23.98967  19.56121       13.38511  48.02545 31.80850 55.31595 29.58814 -0.000000      0.000000 
1 1 1 33  0  7  o 32.95397 16.04111  -3.740830      10.75152  -14.07415      17.06929  3.055062       13.84263  29.97491 21.38254 35.93304 23.91769 -0.000000      0.000000 
1 1 1 33  0  8  o 38.33344 18.36865  3.776692       11.66270  6.809803       20.87800  2.400909       14.06111  41.44294 28.11238 35.22394 23.65001 -0.000000      0.000000 
1 1 1 33  0  9  o 25.91263 18.61045  -14.91767      13.84731  -14.91767      13.84731  0.000000       0.000000  25.91263 18.61045 25.91263 18.61045 -0.000000      0.000000 
1 1 1 33  0  10 o 45.50489 29.71243  16.25556       19.81677  16.25556       19.81677  0.000000       0.000000  45.50489 29.71243 45.50489 29.71243 -0.000000      0.000000 
1 1 1 33  1  0  o 40.84715 13.30916  -1.867713      7.517220  -0.6408793     10.93787  -2.965895      10.34850  42.24453 19.32076 39.44976 18.30965 2.794765       26.61832 
1 1 1 33  1  1  o 66.65333 15.17223  17.61636       6.666844  22.97613       11.13570  14.62196       8.323359  72.71943 22.92274 60.58722 19.88303 12.13221       30.34447 
1 1 1 33  1  2  o 82.53188 17.25345  31.25641       9.344355  25.46337       13.54346  36.51954       12.90917  73.03231 25.35953 92.03145 23.40130 -18.99914      34.50690 
1 1 1 33  1  3  o 43.22688 13.76026  -3.650325      7.721496  11.51957       12.23227  -13.69902      9.955671  54.83674 22.74092 31.61701 15.49934 23.21973       27.52052 
1 1 1 33  1  4  o 52.92966 14.80280  10.29216       7.367764  3.717295       10.93443  15.75971       9.971238  45.35762 20.14701 60.50171 21.69309 -15.14409      29.60561 
1 1 1 33  1  5  o 45.16344 13.57016  3.193287       7.033631  -6.360108      10.07222  12.28615       9.826448  35.73447 17.03123 54.59240 21.13137 -18.85793      27.14033 
1 1 1 33  1  6  o 77.73952 15.96851  30.54311       8.895471  17.80719       14.87035  37.64030       11.10067  59.50609 24.90804 95.97296 19.98908 -36.46687      31.93703 
1 1 1 33  1  7  o 97.48655 16.84858  43.92219       9.497467  47.29862       15.78680  42.00698       11.88980  95.09940 26.67492 99.87370 20.58996 -4.774292      33.69715 
1 1 1 33  1  8  o 51.32121 16.25775  9.313304       11.44102  19.42868       14.22563  -9.212510      19.25170  59.25444 24.54441 43.38798 21.32675 15.86646       32.51551 
1 1 1 33  1  9  o 49.91404 16.91259  7.988527       14.03426  11.33904       23.41410  6.109807       17.53286  51.73518 24.99408 48.09290 22.79120 3.642281       33.82518 
1 1 1 33  1  10 o 42.37604 14.71559  -6.073470      13.01269  -14.58726      20.16900  -0.2332124E-02 17.03169  40.81140 20.36275 43.94067 21.24977 -3.129276      29.43118 
1 1 1 33  2  0  o 52.47530 15.12847  9.799158       7.589429  6.345021       12.16962  11.99756       9.708704  49.64016 21.67839 55.31043 21.10759 -5.670273      30.25695 
1 1 1 33  2  1  o 41.18771 13.22631  0.8811382      6.506208  -4.068334      13.39571  2.409168       7.443073  42.74330 20.15469 39.63211 17.13269 3.111187       26.45261 
1 1 1 33  2  2  o 79.10489 18.83899  37.28082       12.27115  14.20113       37.32257  40.07813       12.99353  61.21078 30.00744 96.99901 22.78560 -35.78823      37.67798 
1 1 1 33  2  3  o 62.49644 16.23546  13.55352       7.732614  30.78391       14.15372  6.222484       9.232206  78.57546 25.93483 46.41743 19.53829 32.15804       32.47091 
1 1 1 33  2  4  o 65.62535 15.71854  20.30884       7.708845  14.20624       14.27594  22.82071       9.158962  56.97279 24.15536 74.27791 20.11985 -17.30512      31.43707 
1 1 1 33  2  5  o 42.07023 13.90520  -0.4244037     6.295767  7.676291       15.70627  -1.975163      6.872012  51.23595 23.32396 32.90451 15.14632 18.33144       27.81039 
1 1 1 33  2  6  o 66.23759 16.89148  22.56058       8.639200  20.28568       16.85814  23.37079       10.06069  60.45075 25.95573 72.02444 21.62380 -11.57368      33.78296 
1 1 1 33  2  7  o 45.98142 15.06527  3.530108       8.009745  10.39498       18.19827  1.880714       8.920230  52.19434 24.24371 39.76849 17.89110 12.42585       30.13053 
1 1 1 33  2  8  o 49.56093 17.21838  3.124479       15.49661  9.414644       33.55235  1.418827       17.47178  52.93289 26.38724 46.18896 22.12700 6.743931       34.43676 
1 1 1 33  2  9  o 55.02576 24.89180  18.45451       17.54564  0.000000       0.000000  18.45451       17.54564  ?        ?        55.02576 24.89180 ?              ?        
1 1 1 33  3  0  o 49.19369 14.68793  7.548687       7.641417  0.5912296      13.42399  10.88378       9.294158  45.43749 21.00549 52.94989 20.53560 -7.512398      29.37587 
1 1 1 33  3  1  o 44.46876 13.73535  4.473043       6.539333  -1.674430      13.81324  6.248769       7.423957  44.20706 20.72544 44.73046 18.03041 -0.5234070     27.47070 
1 1 1 33  3  2  f 55.56257 16.47040  9.137403       8.252439  25.04175       16.17252  3.538325       9.595734  67.69353 26.83754 43.43161 19.10085 24.26193       32.94080 
1 1 1 33  3  3  o 73.47709 19.76345  27.21073       9.779182  52.55876       36.66880  25.26985       10.14667  70.45255 33.25866 76.50163 21.35972 -6.049072      39.52691 
1 1 1 33  3  4  o 75.88579 18.52445  26.40672       8.839689  43.06435       19.48381  22.08925       9.919334  81.31541 30.14221 70.45618 21.54224 10.85923       37.04890 
1 1 1 33  3  5  o 62.24713 17.36735  18.65126       8.543777  25.16659       19.41116  17.08577       9.515018  63.08307 27.46850 61.41118 21.25984 1.671890       34.73470 
1 1 1 33  3  6  o 46.51711 14.91900  4.034819       7.269394  14.77875       16.14441  1.302581       8.141414  54.94089 24.43855 38.09332 17.11910 16.84757       29.83800 
1 1 1 33  3  7  o 57.20890 17.73262  17.86981       11.00947  24.59338       19.80124  14.86128       13.24555  59.94151 26.83455 54.47630 23.18813 5.465202       35.46523 
1 1 1 33  3  8  o 39.66834 18.24645  -2.655728      9.585069  -54.42617      35.79982  1.342019       9.948270  ?        ?        39.66834 18.24645 ?              ?        
1 1 1 33  3  9  o 40.08113 19.27995  -8.509500      12.69873  -49.43899      35.92898  -2.666722      13.57489  ?        ?        40.08113 19.27995 ?              ?        
1 1 1 33  4  0  o 69.04366 16.69067  23.97308       8.555898  19.53387       16.23815  25.67916       10.06663  60.97551 25.80213 77.11182 21.17933 -16.13631      33.38134 
1 1 1 33  4  1  o 39.49809 13.35121  -3.790569      7.710118  -5.010172      15.80525  -3.409710      8.832316  43.56694 20.91695 35.42924 16.59820 8.137699       26.70242 
1 1 1 33  4  2  o 41.47425 14.20571  -4.501375      8.115967  2.553725       18.83652  -6.109679      8.993587  49.33335 23.44977 33.61515 16.04111 15.71820       28.41142 
1 1 1 33  4  3  o 50.57322 16.35555  1.988701       8.070465  29.25527       19.83219  -3.422718      8.835090  65.96689 28.23344 35.17955 16.51934 30.78734       32.71110 
1 1 1 33  4  4  o 49.72066 16.14144  7.068416       8.322933  13.96829       23.33889  6.063095       8.908654  54.95045 26.11467 44.49088 18.97916 10.45958       32.28288 
1 1 1 33  4  5  o 46.74238 15.18802  3.870758       9.848451  -3.923825      13.47201  12.81732       14.43325  40.64099 19.45883 52.84377 23.32504 -12.20279      30.37603 
1 1 1 33  4  6  o 49.84407 15.59648  10.34860       9.178766  8.698743       14.57637  11.43266       11.81556  48.92739 22.34894 50.76075 21.76064 -1.833351      31.19296 
1 1 1 33  4  7  o 44.52088 14.60790  3.464822       9.431737  -2.826743      13.21041  10.00644       13.47037  40.10913 19.22126 48.93264 22.00240 -8.823513      29.21579 
1 1 1 33  4  8  o 46.95745 16.73936  -3.103436      12.07003  43.67468       33.80393  -9.938701      12.92181  58.06977 28.48579 35.84512 17.58932 22.22465       33.47872 
1 1 1 33  5  0  o 101.2266 16.23052  52.10698       9.948477  36.45580       17.00262  60.25475       12.26767  75.70749 28.13896 126.7457 16.18388 -51.03818      32.46103 
1 1 1 33  5  1  o 56.16284 15.18117  15.11800       7.331922  8.756393       15.52829  16.94316       8.317457  50.21872 22.98721 62.10696 19.83582 -11.88824      30.36234 
1 1 1 33  5  2  o 45.98423 14.33661  5.011086       7.007686  13.57874       12.98086  1.487175       8.325013  53.60247 22.88904 38.36599 17.26978 15.23648       28.67321 
1 1 1 33  5  3  o 39.47686 13.34993  -4.377359      8.963966  -8.829297      12.73068  0.2177817E-03  12.62392  37.03915 18.01924 41.91457 19.70252 -4.875420      26.69985 
1 1 1 33  5  4  o 42.57304 14.44703  -2.450845      10.32659  4.450649       16.20787  -7.166848      13.39805  46.74622 22.08103 38.39987 18.63585 8.346344       28.89406 
1 1 1 33  5  5  o 43.43280 15.44263  -7.232696      12.16175  -0.3956218E-02 33.73036  -8.312873      13.03878  49.71621 25.01937 37.14939 18.10884 12.56681       30.88525 
1 1 1 33  5  6  o 52.44677 16.32988  10.72276       8.176079  29.19701       18.00977  5.926821       9.176174  61.94135 26.71376 42.95219 18.78921 18.98916       32.65975 
1 1 1 33  6  0  o 53.45855 15.77682  13.37651       9.203095  22.80114       12.52176  2.304861       13.57186  63.35832 24.02087 43.55877 20.46046 19.79955       31.55365 
1 1 1 33  6  1  o 46.16893 14.78183  4.767326       10.02701  -18.70857      18.25659  14.90769       11.99873  38.55117 19.25654 53.78669 22.43202 -15.23552      29.56366 
1 1 1 33  6  2  o 68.85365 17.04679  23.06276       10.97656  -1.126222      14.67550  53.77777       16.53710  42.09711 20.19646 95.61021 27.46772 -53.51310      34.09359 
1 1 1 33  6  3  o 57.24523 17.45868  20.24126       11.05708  29.03545       16.20452  12.57938       15.12535  64.04613 26.32920 50.44433 22.93458 13.60180       34.91735 
1 1 1 34  0  0  o 51.43413 35.04762  23.32436       33.20152  23.32436       33.20152  0.000000       0.000000  51.43413 35.04762 51.43413 35.04762 -0.000000      0.000000 
1 1 1 34  0  1  o 48.58493 21.94909  13.42691       10.43223  27.78075       31.66378  11.67908       11.04914  53.35033 35.71777 43.81953 25.52039 -0.000000      0.000000 
1 1 1 34  0  2  o 68.83097 22.10818  34.92141       12.71326  16.11652       33.10088  38.17541       13.76935  48.08867 33.32279 89.57328 29.06335 -0.000000      0.000000 
1 1 1 34  0  3  o 25.66566 18.05302  -7.436203      10.78766  0.000000       0.000000  -7.436203      10.78766  25.66566 18.05302 25.66566 18.05302 -0.000000      0.000000 
1 1 1 34  0  4  o 39.26057 17.96275  7.577234       10.03907  -14.25483      26.22655  11.32529       10.86669  35.78473 25.68636 42.73640 25.11677 -0.000000      0.000000 
1 1 1 34  0  5  o 58.73795 36.24122  35.49678       24.95547  35.49678       24.95547  0.000000       0.000000  58.73795 36.24122 58.73795 36.24122 -0.000000      0.000000 
1 1 1 34  0  6  o 29.48675 21.02067  -11.42173      16.39708  -11.42173      16.39708  0.000000       0.000000  29.48675 21.02067 29.48675 21.02067 -0.000000      0.000000 
1 1 1 34  0  7  o 49.26681 32.25533  23.91227       23.58756  23.91227       23.58756  0.000000       0.000000  49.26681 32.25533 49.26681 32.25533 -0.000000      0.000000 
1 1 1 34  1  0  o 52.39770 14.57271  11.72134       6.783500  9.370802       10.47531  13.41891       8.902166  49.45433 20.81415 55.34108 20.40164 -5.886749      29.14543 
1 1 1 34  1  1  o 72.50284 21.00077  24.66984       9.638014  85.16959       35.98924  19.99569       10.00340  79.71542 35.89250 65.29025 21.81418 14.42517       42.00155 
1 1 1 34  1  2  o 41.78280 13.39254  2.390586       7.137166  3.915044       10.98907  1.278385       9.386313  43.83738 19.77687 39.72821 18.06422 4.109169       26.78508 
1 1 1 34  1  3  o 74.99615 15.90966  28.20380       8.969357  13.52866       12.83215  42.22279       12.54200  53.50095 22.79939 96.49134 22.19588 -42.99039      31.81932 
1 1 1 34  1  4  o 37.20723 12.72792  -8.825528      7.864717  4.208799       13.36739  -15.72614      9.726270  45.25504 20.93521 29.15942 14.48161 16.09562       25.45584 
1 1 1 34  1  5  o 56.88093 19.15701  25.43464       18.52395  16.71758       34.02048  29.10811       22.08479  53.52745 26.66561 60.23440 27.51199 -6.706947      38.31402 
1 1 1 34  1  6  o 43.73936 20.82373  1.668781       14.97161  0.000000       0.000000  1.668781       14.97161  ?        ?        43.73936 20.82373 ?              ?        
1 1 1 34  2  0  o 54.84859 15.37408  13.78231       7.378675  14.51015       12.18851  13.36126       9.270429  55.05507 22.75502 54.64211 20.67990 0.4129639      30.74816 
1 1 1 34  2  1  o 57.77135 15.25854  15.29498       7.158178  20.55744       10.75170  11.10530       9.593412  64.49390 22.58378 51.04879 20.52473 13.44511       30.51707 
1 1 1 34  2  2  o 51.15608 16.83158  9.119880       8.914621  15.05510       35.68811  8.724898       9.206472  54.73953 27.27613 47.57264 19.72868 7.166889       33.66315 
1 1 1 34  2  3  o 52.96137 15.47591  12.78914       7.580139  14.53349       14.26896  12.10333       8.947011  53.76360 23.47664 52.15915 20.17084 1.604454       30.95182 
1 1 1 34  2  4  o 70.70878 26.25055  31.08616       14.78864  31.08616       14.78864  0.000000       0.000000  70.70878 26.25055 ?        ?        ?              ?        
1 1 1 34  2  5  o 46.08567 15.91372  -1.121657      15.06231  -25.07567      27.33883  9.318539       18.04867  42.88811 21.69663 49.28323 23.28609 -6.395115      31.82744 
1 1 1 34  2  6  o 49.28403 17.20812  6.716976       15.27857  27.49522       34.21249  1.540828       17.07590  54.09004 26.91226 44.47802 21.45246 9.612022       34.41624 
1 1 1 34  3  0  o 44.03498 13.77737  0.9075198      6.310708  17.32253       12.62031  -4.565427      7.287191  57.26853 23.35339 30.80143 14.62474 26.46710       27.55474 
1 1 1 34  3  1  o 42.15681 13.45577  3.193390       7.435010  -5.706426      13.42729  7.128802       8.928796  39.24967 18.95379 45.06395 19.10459 -5.814285      26.91154 
1 1 1 34  3  2  o 46.03266 14.60320  5.051400       9.388459  13.57500       11.21371  -14.92766      17.16823  53.01441 21.86098 39.05091 19.36780 13.96350       29.20641 
1 1 1 34  3  3  o 51.08002 17.92045  5.984558       15.79982  40.76839       37.67512  -1.438411      17.40423  58.06254 28.77825 44.09751 21.36312 13.96503       35.84091 
1 1 1 34  3  4  o 52.17864 16.95550  14.54523       12.13994  10.54273       16.98209  18.72839       17.36111  49.56000 23.15285 54.79729 24.77703 -5.237286      33.91100 
1 1 1 34  3  5  o 45.34173 22.73237  -7.799314      26.55015  -7.799314      26.55015  0.000000       0.000000  45.34173 22.73237 ?        ?        ?              ?        
1 1 1 34  4  0  o 69.38361 18.98787  35.94545       13.35036  47.63597       16.94051  16.78541       21.68740  85.61543 28.37893 53.15177 25.23476 32.46366       37.97574 
1 1 1 34  4  1  o 42.90485 14.66904  -4.103136      12.06453  7.903333       15.54299  -22.30109      19.13543  47.67138 22.23007 38.13832 19.14541 9.533058       29.33808 
1 1 1 34  4  2  o 56.25110 17.07049  19.25512       10.27321  19.15469       13.14512  19.41272       16.46674  57.17671 23.63145 55.32549 24.64064 1.851215       34.14098 
1 1 1 34  4  3  o 72.24368 20.42136  42.13940       13.28586  48.35124       19.92372  37.16537       17.82847  75.53317 29.83775 68.95419 27.88972 6.578987       40.84272 
# 
#END OF REFLECTIONS
